HEADER PROTEINASE INHIBITOR (TRYPSIN) 27-SEP-82 4PTI 4PTI 3 COMPND TRYPSIN INHIBITOR 4PTI 4 SOURCE BOVINE (BOS $TAURUS) PANCREAS 4PTIE 1 AUTHOR R.HUBER,D.KUKLA,A.RUEHLMANN,O.EPP,H.FORMANEK,J.DEISENHOFER, 4PTI 6 AUTHOR 2 W.STEIGEMANN 4PTI 7 REVDAT 6 16-APR-87 4PTIE 1 SOURCE REMARK 4PTIE 2 REVDAT 5 31-MAY-84 4PTID 1 REMARK 4PTID 1 REVDAT 4 23-FEB-84 4PTIC 1 JRNL 4PTIC 1 REVDAT 3 31-JAN-84 4PTIB 1 REMARK 4PTIB 1 REVDAT 2 30-SEP-83 4PTIA 1 REVDAT 4PTIA 1 REVDAT 1 18-JAN-83 4PTI 0 4PTIA 2 SPRSDE 18-JAN-83 4PTI 3PTI 4PTIA 3 JRNL AUTH M.MARQUART,J.WALTER,J.DEISENHOFER,W.BODE,R.HUBER 4PTI 8 JRNL TITL THE GEOMETRY OF THE REACTIVE SITE AND OF THE 4PTI 9 JRNL TITL 2 PEPTIDE GROUPS IN TRYPSIN, TRYPSINOGEN AND ITS 4PTI 10 JRNL TITL 3 COMPLEXES WITH INHIBITORS 4PTI 11 JRNL REF ACTA CRYSTALLOGR.,SECT.B V. 39 480 1983 4PTIC 2 JRNL REFN ASTM ASBSDK DK ISSN 0108-7681 622 4PTIC 3 REMARK 1 4PTI 14 REMARK 1 REFERENCE 1 4PTIE 3 REMARK 1 AUTH A.WLODAWER,J.DEISENHOFER,R.HUBER 4PTIE 4 REMARK 1 TITL COMPARISON OF TWO HIGHLY REFINED STRUCTURES OF 4PTIE 5 REMARK 1 TITL 2 BOVINE PANCREATIC TRYPSIN INHIBITOR 4PTIE 6 REMARK 1 REF J.MOL.BIOL. V. 193 145 1987 4PTIE 7 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 4PTIE 8 REMARK 1 REFERENCE 2 4PTIE 9 REMARK 1 AUTH J.DEISENHOFER,W.STEIGEMANN 4PTI 16 REMARK 1 TITL CRYSTALLOGRAPHIC REFINEMENT OF THE STRUCTURE OF 4PTI 17 REMARK 1 TITL 2 BOVINE PANCREATIC TRYPSIN INHIBITOR AT 4PTI 18 REMARK 1 TITL 3 1.5 ANGSTROMS RESOLUTION 4PTI 19 REMARK 1 REF ACTA CRYSTALLOGR.,SECT.B V. 31 238 1975 4PTI 20 REMARK 1 REFN ASTM ACBCAR DK ISSN 0567-7408 107 4PTI 21 REMARK 1 REFERENCE 3 4PTIE 10 REMARK 1 AUTH J.DEISENHOFER,W.STEIGEMANN 4PTI 23 REMARK 1 TITL THE MODEL OF THE BASIC PANCREATIC TRYPSIN 4PTI 24 REMARK 1 TITL 2 INHIBITOR REFINED AT 1.5 ANGSTROMS RESOLUTION 4PTI 25 REMARK 1 REF BAYER SYMP. V. 5 484 1974 4PTI 26 REMARK 1 REFN ASTM BAYSAH GE ISSN 0067-4672 927 4PTI 27 REMARK 1 REFERENCE 4 4PTIE 11 REMARK 1 AUTH R.HUBER,D.KUKLA,A.RUEHLMANN,W.STEIGEMANN 4PTI 29 REMARK 1 TITL PANCREATIC TRYPSIN INHIBITOR (KUNITZ). 4PTI 30 REMARK 1 TITL 2 PART I. STRUCTURE AND FUNCTION 4PTI 31 REMARK 1 REF COLD SPRING HARBOR SYMP. V. 36 141 1972 4PTI 32 REMARK 1 REF 2 QUANT.BIOL. 4PTI 33 REMARK 1 REFN ASTM CSHSAZ US ISSN 0091-7451 421 4PTID 2 REMARK 1 REFERENCE 5 4PTIE 12 REMARK 1 AUTH A.RUEHLMANN,H.J.SCHRAMM,D.KUKLA,R.HUBER 4PTI 36 REMARK 1 TITL PANCREATIC TRYPSIN INHIBITOR (KUNITZ). 4PTI 37 REMARK 1 TITL 2 PART /II$. COMPLEXES WITH PROTEINASES 4PTI 38 REMARK 1 REF COLD SPRING HARBOR SYMP. V. 36 148 1972 4PTI 39 REMARK 1 REF 2 QUANT.BIOL. 4PTI 40 REMARK 1 REFN ASTM CSHSAZ US ISSN 0091-7451 421 4PTID 3 REMARK 1 REFERENCE 6 4PTIE 13 REMARK 1 AUTH R.HUBER,D.KUKLA,A.RUEHLMANN,O.EPP,H.FORMANEK 4PTI 43 REMARK 1 TITL THE BASIC TRYPSIN INHIBITOR OF BOVINE PANCREAS. 4PTI 44 REMARK 1 TITL 2 I. STRUCTURE ANALYSIS AND CONFORMATION OF THE 4PTI 45 REMARK 1 TITL 3 POLYPEPTIDE CHAIN 4PTI 46 REMARK 1 REF NATURWISSENSCHAFTEN V. 57 389 1970 4PTIB 2 REMARK 1 REFN ASTM NATWAY GW ISSN 0028-1042 049 4PTI 48 REMARK 1 REFERENCE 7 4PTIE 14 REMARK 1 EDIT M.O.DAYHOFF 4PTI 50 REMARK 1 REF ATLAS OF PROTEIN SEQUENCE V. 5 88 1973 4PTI 51 REMARK 1 REF 2 AND STRUCTURE,SUPPLEMENT 1 4PTI 52 REMARK 1 PUBL NATIONAL BIOMEDICAL RESEARCH FOUNDATION, 4PTI 53 REMARK 1 PUBL 2 SILVER SPRING,MD. 4PTI 54 REMARK 1 REFN ISBN 0-912466-04-9 435 4PTI 55 REMARK 2 4PTI 56 REMARK 2 RESOLUTION. 1.5 ANGSTROMS. 4PTI 57 REMARK 3 4PTI 58 REMARK 3 REFINEMENT. J. DEISENHOFER*S VERSION OF THE JACK AND 4PTI 59 REMARK 3 LEVITT REFINEMENT PROCEDURE COMBINING CRYSTALLOGRAPHIC AND 4PTI 60 REMARK 3 ENERGY REFINEMENT. (A.JACK,M.LEVITT, ACTA CRYSTALLOGR., 4PTI 61 REMARK 3 A34, 931-935, 1978). THE R-VALUE FOR REFLECTIONS WITHIN 4PTI 62 REMARK 3 THE SHELL 1.5 TO 7.0 ANGSTROMS AND WITH 4PTI 63 REMARK 3 2*(ABS(FO)-ABS(FC))/(ABS(FO)+ABS(FC)) LESS THAN 1.2 IS 4PTI 64 REMARK 3 0.162. 4PTI 65 REMARK 4 4PTI 66 REMARK 4 COORDINATES FOR 60 WATER MOLECULES ARE GIVEN FOLLOWING THE 4PTI 67 REMARK 4 MAIN BODY OF THE PROTEIN. THE NOMENCLATURE OF THE WATER 4PTI 68 REMARK 4 MOLECULES IS THAT OF THE DEPOSITORS. 4PTI 69 REMARK 5 4PTIA 4 REMARK 5 CORRECTION. INSERT REVDAT RECORDS. 30-SEP-83. 4PTIA 5 REMARK 6 4PTIB 3 REMARK 6 CORRECTION. CORRECT JOURNAL NAME FOR REFERENCE 5. 4PTIB 4 REMARK 6 31-JAN-84. 4PTIB 5 REMARK 7 4PTIC 4 REMARK 7 CORRECTION. UPDATE JRNL REFERENCE TO REFLECT PUBLICATION. 4PTIC 5 REMARK 7 23-FEB-84. 4PTIC 6 REMARK 8 4PTID 4 REMARK 8 CORRECTION. CORRECT ISSN FOR REFERENCES 3 AND 4. 4PTID 5 REMARK 8 31-MAY-84. 4PTID 6 REMARK 9 4PTIE 15 REMARK 9 CORRECTION. INSERT NEW PUBLICATION AS REFERENCE 1 AND 4PTIE 16 REMARK 9 RENUMBER THE OTHERS. CORRECT SOURCE RECORD. 16-APR-87. 4PTIE 17 SEQRES 1 58 ARG PRO ASP PHE CYS LEU GLU PRO PRO TYR THR GLY PRO 4PTI 70 SEQRES 2 58 CYS LYS ALA ARG ILE ILE ARG TYR PHE TYR ASN ALA LYS 4PTI 71 SEQRES 3 58 ALA GLY LEU CYS GLN THR PHE VAL TYR GLY GLY CYS ARG 4PTI 72 SEQRES 4 58 ALA LYS ARG ASN ASN PHE LYS SER ALA GLU ASP CYS MET 4PTI 73 SEQRES 5 58 ARG THR CYS GLY GLY ALA 4PTI 74 FORMUL 2 HOH *60(H2 O1) 4PTI 75 HELIX 1 H1 SER 47 GLY 56 1 4PTI 76 SHEET 1 S1 2 ALA 16 ALA 25 0 4PTI 77 SHEET 2 S1 2 GLY 28 GLY 36 -1 4PTI 78 SSBOND 1 CYS 5 CYS 55 4PTI 79 SSBOND 2 CYS 14 CYS 38 4PTI 80 SSBOND 3 CYS 30 CYS 51 4PTI 81 CRYST1 43.100 22.900 48.600 90.00 90.00 90.00 P 21 21 21 4 4PTI 82 ORIGX1 1.000000 0.000000 0.000000 0.00000 4PTI 83 ORIGX2 0.000000 1.000000 0.000000 0.00000 4PTI 84 ORIGX3 0.000000 0.000000 1.000000 0.00000 4PTI 85 SCALE1 .023202 0.000000 0.000000 0.00000 4PTI 86 SCALE2 0.000000 .043668 0.000000 0.00000 4PTI 87 SCALE3 0.000000 0.000000 .020576 0.00000 4PTI 88 ATOM 1 N ARG 1 26.465 27.452 -2.490 1.00 25.18 4PTI 89 ATOM 2 CA ARG 1 25.497 26.862 -1.573 1.00 17.63 4PTI 90 ATOM 3 C ARG 1 26.193 26.179 -.437 1.00 17.26 4PTI 91 ATOM 4 O ARG 1 27.270 25.549 -.624 1.00 21.07 4PTI 92 ATOM 5 CB ARG 1 24.583 25.804 -2.239 1.00 23.27 4PTI 93 ATOM 6 CG ARG 1 25.091 24.375 -2.409 1.00 13.42 4PTI 94 ATOM 7 CD ARG 1 24.019 23.428 -2.996 1.00 17.32 4PTI 95 ATOM 8 NE ARG 1 23.591 24.028 -4.287 1.00 17.90 4PTI 96 ATOM 9 CZ ARG 1 24.299 23.972 -5.389 1.00 19.71 4PTI 97 ATOM 10 NH1 ARG 1 25.432 23.261 -5.440 1.00 24.10 4PTI 98 ATOM 11 NH2 ARG 1 23.721 24.373 -6.467 1.00 14.01 4PTI 99 ATOM 12 N PRO 2 25.667 26.396 .708 1.00 10.92 4PTI 100 ATOM 13 CA PRO 2 26.222 25.760 1.891 1.00 9.21 4PTI 101 ATOM 14 C PRO 2 26.207 24.242 1.830 1.00 12.15 4PTI 102 ATOM 15 O PRO 2 25.400 23.576 1.139 1.00 14.46 4PTI 103 ATOM 16 CB PRO 2 25.260 26.207 3.033 1.00 13.09 4PTI 104 ATOM 17 CG PRO 2 24.512 27.428 2.493 1.00 11.42 4PTI 105 ATOM 18 CD PRO 2 24.606 27.382 .978 1.00 11.88 4PTI 106 ATOM 19 N ASP 3 27.170 23.634 2.462 1.00 18.23 4PTI 107 ATOM 20 CA ASP 3 27.284 22.163 2.498 1.00 10.58 4PTI 108 ATOM 21 C ASP 3 26.043 21.506 3.085 1.00 15.62 4PTI 109 ATOM 22 O ASP 3 25.752 20.350 2.705 1.00 12.96 4PTI 110 ATOM 23 CB ASP 3 28.425 21.747 3.461 1.00 18.87 4PTI 111 ATOM 24 CG ASP 3 29.791 21.886 2.787 1.00 34.90 4PTI 112 ATOM 25 OD1 ASP 3 29.875 22.104 1.543 1.00 26.81 4PTI 113 ATOM 26 OD2 ASP 3 30.806 21.501 3.431 1.00 30.82 4PTI 114 ATOM 27 N PHE 4 25.394 22.184 4.041 1.00 11.71 4PTI 115 ATOM 28 CA PHE 4 24.172 21.585 4.618 1.00 17.01 4PTI 116 ATOM 29 C PHE 4 23.009 21.375 3.624 1.00 10.30 4PTI 117 ATOM 30 O PHE 4 22.082 20.603 3.921 1.00 13.86 4PTI 118 ATOM 31 CB PHE 4 23.692 22.331 5.862 1.00 7.95 4PTI 119 ATOM 32 CG PHE 4 23.192 23.779 5.639 1.00 13.77 4PTI 120 ATOM 33 CD1 PHE 4 21.961 24.002 5.060 1.00 16.46 4PTI 121 ATOM 34 CD2 PHE 4 23.951 24.841 6.050 1.00 14.06 4PTI 122 ATOM 35 CE1 PHE 4 21.497 25.281 4.869 1.00 19.88 4PTI 123 ATOM 36 CE2 PHE 4 23.510 26.124 5.854 1.00 23.77 4PTI 124 ATOM 37 CZ PHE 4 22.277 26.363 5.249 1.00 21.73 4PTI 125 ATOM 38 N CYS 5 23.095 22.004 2.522 1.00 7.84 4PTI 126 ATOM 39 CA CYS 5 22.106 21.863 1.467 1.00 9.61 4PTI 127 ATOM 40 C CYS 5 22.192 20.518 .830 1.00 10.97 4PTI 128 ATOM 41 O CYS 5 21.230 20.068 .167 1.00 9.33 4PTI 129 ATOM 42 CB CYS 5 22.358 22.904 .371 1.00 10.97 4PTI 130 ATOM 43 SG CYS 5 22.145 24.592 .888 1.00 12.56 4PTI 131 ATOM 44 N LEU 6 23.326 19.826 1.008 1.00 13.81 4PTI 132 ATOM 45 CA LEU 6 23.436 18.460 .459 1.00 16.06 4PTI 133 ATOM 46 C LEU 6 22.958 17.365 1.407 1.00 17.38 4PTI 134 ATOM 47 O LEU 6 22.938 16.180 .999 1.00 21.19 4PTI 135 ATOM 48 CB LEU 6 24.898 18.084 .131 1.00 14.78 4PTI 136 ATOM 49 CG LEU 6 25.572 19.129 -.776 1.00 20.58 4PTI 137 ATOM 50 CD1 LEU 6 27.037 18.695 -1.116 1.00 24.65 4PTI 138 ATOM 51 CD2 LEU 6 24.791 19.488 -2.049 1.00 22.62 4PTI 139 ATOM 52 N GLU 7 22.545 17.716 2.628 1.00 14.54 4PTI 140 ATOM 53 CA GLU 7 22.039 16.646 3.528 1.00 13.10 4PTI 141 ATOM 54 C GLU 7 20.616 16.285 3.113 1.00 15.02 4PTI 142 ATOM 55 O GLU 7 19.860 17.136 2.576 1.00 15.45 4PTI 143 ATOM 56 CB GLU 7 21.764 17.217 4.920 1.00 15.51 4PTI 144 ATOM 57 CG GLU 7 22.814 18.035 5.647 1.00 29.71 4PTI 145 ATOM 58 CD GLU 7 22.152 18.707 6.870 1.00 34.39 4PTI 146 ATOM 59 OE1 GLU 7 22.980 19.100 7.718 1.00 33.37 4PTI 147 ATOM 60 OE2 GLU 7 21.086 19.404 6.779 1.00 27.84 4PTI 148 ATOM 61 N PRO 8 20.254 15.031 3.334 1.00 16.29 4PTI 149 ATOM 62 CA PRO 8 18.892 14.554 3.034 1.00 12.90 4PTI 150 ATOM 63 C PRO 8 17.954 15.160 4.079 1.00 13.75 4PTI 151 ATOM 64 O PRO 8 18.443 15.606 5.146 1.00 14.39 4PTI 152 ATOM 65 CB PRO 8 18.910 13.045 3.274 1.00 23.06 4PTI 153 ATOM 66 CG PRO 8 20.226 12.742 4.021 1.00 27.88 4PTI 154 ATOM 67 CD PRO 8 21.107 14.009 3.934 1.00 24.74 4PTI 155 ATOM 68 N PRO 9 16.682 15.232 3.767 1.00 12.97 4PTI 156 ATOM 69 CA PRO 9 15.690 15.852 4.661 1.00 9.50 4PTI 157 ATOM 70 C PRO 9 15.550 15.006 5.916 1.00 10.82 4PTI 158 ATOM 71 O PRO 9 15.693 13.769 5.836 1.00 14.89 4PTI 159 ATOM 72 CB PRO 9 14.367 15.707 3.867 1.00 10.39 4PTI 160 ATOM 73 CG PRO 9 14.571 14.716 2.710 1.00 10.65 4PTI 161 ATOM 74 CD PRO 9 16.090 14.597 2.574 1.00 9.02 4PTI 162 ATOM 75 N TYR 10 15.365 15.630 7.042 1.00 12.11 4PTI 163 ATOM 76 CA TYR 10 15.310 14.908 8.298 1.00 10.93 4PTI 164 ATOM 77 C TYR 10 13.953 15.177 8.952 1.00 10.14 4PTI 165 ATOM 78 O TYR 10 13.699 16.320 9.382 1.00 12.43 4PTI 166 ATOM 79 CB TYR 10 16.532 15.383 9.122 1.00 10.47 4PTI 167 ATOM 80 CG TYR 10 16.608 14.781 10.525 1.00 9.25 4PTI 168 ATOM 81 CD1 TYR 10 17.132 13.535 10.707 1.00 13.54 4PTI 169 ATOM 82 CD2 TYR 10 16.155 15.523 11.588 1.00 10.81 4PTI 170 ATOM 83 CE1 TYR 10 17.216 12.999 11.982 1.00 17.69 4PTI 171 ATOM 84 CE2 TYR 10 16.266 14.985 12.862 1.00 16.50 4PTI 172 ATOM 85 CZ TYR 10 16.808 13.746 13.047 1.00 18.81 4PTI 173 ATOM 86 OH TYR 10 16.878 13.192 14.372 1.00 23.02 4PTI 174 ATOM 87 N THR 11 13.161 14.146 9.088 1.00 10.32 4PTI 175 ATOM 88 CA THR 11 11.802 14.321 9.642 1.00 10.34 4PTI 176 ATOM 89 C THR 11 11.855 14.484 11.146 1.00 9.93 4PTI 177 ATOM 90 O THR 11 11.105 15.314 11.759 1.00 11.46 4PTI 178 ATOM 91 CB THR 11 10.963 13.105 9.273 1.00 16.96 4PTI 179 ATOM 92 OG1 THR 11 10.706 13.192 7.854 1.00 23.58 4PTI 180 ATOM 93 CG2 THR 11 9.611 13.152 10.045 1.00 23.47 4PTI 181 ATOM 94 N GLY 12 12.789 13.760 11.726 1.00 12.98 4PTI 182 ATOM 95 CA GLY 12 13.002 13.922 13.198 1.00 8.45 4PTI 183 ATOM 96 C GLY 12 12.107 12.944 13.909 1.00 10.62 4PTI 184 ATOM 97 O GLY 12 11.333 12.212 13.239 1.00 16.15 4PTI 185 ATOM 98 N PRO 13 12.235 12.905 15.210 1.00 16.20 4PTI 186 ATOM 99 CA PRO 13 11.516 11.958 16.067 1.00 16.32 4PTI 187 ATOM 100 C PRO 13 10.094 12.319 16.468 1.00 12.33 4PTI 188 ATOM 101 O PRO 13 9.440 11.442 17.052 1.00 18.86 4PTI 189 ATOM 102 CB PRO 13 12.272 11.936 17.370 1.00 17.84 4PTI 190 ATOM 103 CG PRO 13 13.164 13.172 17.399 1.00 15.31 4PTI 191 ATOM 104 CD PRO 13 13.281 13.627 15.925 1.00 15.86 4PTI 192 ATOM 105 N CYS 14 9.629 13.519 16.214 1.00 13.35 4PTI 193 ATOM 106 CA CYS 14 8.290 13.980 16.616 1.00 12.04 4PTI 194 ATOM 107 C CYS 14 7.268 13.720 15.515 1.00 13.32 4PTI 195 ATOM 108 O CYS 14 7.672 13.397 14.387 1.00 13.30 4PTI 196 ATOM 109 CB CYS 14 8.279 15.441 16.967 1.00 7.04 4PTI 197 ATOM 110 SG CYS 14 9.221 15.735 18.490 1.00 11.46 4PTI 198 ATOM 111 N LYS 15 6.027 13.680 15.869 1.00 9.45 4PTI 199 ATOM 112 CA LYS 15 5.005 13.220 14.945 1.00 19.55 4PTI 200 ATOM 113 C LYS 15 3.964 14.283 14.630 1.00 14.91 4PTI 201 ATOM 114 O LYS 15 2.777 13.949 14.377 1.00 23.09 4PTI 202 ATOM 115 CB LYS 15 4.310 11.998 15.592 1.00 21.75 4PTI 203 ATOM 116 CG LYS 15 5.273 10.848 15.913 1.00 32.27 4PTI 204 ATOM 117 CD LYS 15 5.781 10.034 14.702 1.00 32.10 4PTI 205 ATOM 118 CE LYS 15 6.855 9.016 15.126 1.00 0.00 4PTI 206 ATOM 119 NZ LYS 15 7.357 8.291 13.953 1.00 0.00 4PTI 207 ATOM 120 N ALA 16 4.325 15.549 14.618 1.00 11.63 4PTI 208 ATOM 121 CA ALA 16 3.513 16.640 14.122 1.00 9.98 4PTI 209 ATOM 122 C ALA 16 3.561 16.615 12.586 1.00 8.78 4PTI 210 ATOM 123 O ALA 16 4.270 15.752 12.023 1.00 12.62 4PTI 211 ATOM 124 CB ALA 16 3.984 17.995 14.670 1.00 11.90 4PTI 212 ATOM 125 N ARG 17 2.781 17.425 11.943 1.00 9.82 4PTI 213 ATOM 126 CA ARG 17 2.700 17.355 10.457 1.00 10.09 4PTI 214 ATOM 127 C ARG 17 2.875 18.731 9.887 1.00 15.35 4PTI 215 ATOM 128 O ARG 17 1.878 19.470 9.653 1.00 17.74 4PTI 216 ATOM 129 CB ARG 17 1.320 16.787 9.970 1.00 9.33 4PTI 217 ATOM 130 CG ARG 17 1.186 15.339 10.395 1.00 9.73 4PTI 218 ATOM 131 CD ARG 17 -.170 14.751 9.963 1.00 20.38 4PTI 219 ATOM 132 NE ARG 17 -1.132 15.455 10.801 1.00 35.16 4PTI 220 ATOM 133 CZ ARG 17 -1.531 14.913 11.939 1.00 31.15 4PTI 221 ATOM 134 NH1 ARG 17 -1.172 13.658 12.165 1.00 30.73 4PTI 222 ATOM 135 NH2 ARG 17 -2.202 15.647 12.795 1.00 35.87 4PTI 223 ATOM 136 N ILE 18 4.154 19.110 9.817 1.00 15.43 4PTI 224 ATOM 137 CA ILE 18 4.595 20.444 9.391 1.00 13.44 4PTI 225 ATOM 138 C ILE 18 5.249 20.388 8.012 1.00 12.23 4PTI 226 ATOM 139 O ILE 18 6.193 19.612 7.834 1.00 13.07 4PTI 227 ATOM 140 CB ILE 18 5.590 20.988 10.452 1.00 12.22 4PTI 228 ATOM 141 CG1 ILE 18 4.792 21.062 11.815 1.00 15.59 4PTI 229 ATOM 142 CG2 ILE 18 5.985 22.451 10.085 1.00 11.08 4PTI 230 ATOM 143 CD1 ILE 18 5.689 21.536 12.955 1.00 21.94 4PTI 231 ATOM 144 N ILE 19 4.586 20.956 7.035 1.00 10.43 4PTI 232 ATOM 145 CA ILE 19 5.154 20.879 5.697 1.00 7.64 4PTI 233 ATOM 146 C ILE 19 6.286 21.912 5.572 1.00 8.62 4PTI 234 ATOM 147 O ILE 19 6.156 23.146 5.785 1.00 12.56 4PTI 235 ATOM 148 CB ILE 19 4.095 21.205 4.648 1.00 13.10 4PTI 236 ATOM 149 CG1 ILE 19 2.836 20.317 4.886 1.00 18.92 4PTI 237 ATOM 150 CG2 ILE 19 4.655 20.930 3.250 1.00 14.39 4PTI 238 ATOM 151 CD1 ILE 19 3.122 18.814 4.850 1.00 20.69 4PTI 239 ATOM 152 N ARG 20 7.451 21.372 5.297 1.00 9.77 4PTI 240 ATOM 153 CA ARG 20 8.602 22.257 5.060 1.00 7.78 4PTI 241 ATOM 154 C ARG 20 9.150 21.950 3.673 1.00 7.07 4PTI 242 ATOM 155 O ARG 20 8.840 20.896 3.088 1.00 7.01 4PTI 243 ATOM 156 CB ARG 20 9.698 21.897 6.092 1.00 7.22 4PTI 244 ATOM 157 CG ARG 20 9.226 22.300 7.493 1.00 11.46 4PTI 245 ATOM 158 CD ARG 20 9.248 23.850 7.622 1.00 13.04 4PTI 246 ATOM 159 NE ARG 20 8.810 24.311 8.962 1.00 22.93 4PTI 247 ATOM 160 CZ ARG 20 9.575 24.336 10.075 1.00 24.10 4PTI 248 ATOM 161 NH1 ARG 20 10.888 24.077 10.044 1.00 16.40 4PTI 249 ATOM 162 NH2 ARG 20 9.050 24.893 11.170 1.00 21.77 4PTI 250 ATOM 163 N TYR 21 10.178 22.695 3.318 1.00 13.97 4PTI 251 ATOM 164 CA TYR 21 10.959 22.444 2.085 1.00 12.57 4PTI 252 ATOM 165 C TYR 21 12.407 22.010 2.386 1.00 12.33 4PTI 253 ATOM 166 O TYR 21 12.987 22.512 3.378 1.00 7.69 4PTI 254 ATOM 167 CB TYR 21 10.997 23.770 1.282 1.00 8.08 4PTI 255 ATOM 168 CG TYR 21 9.641 24.038 .627 1.00 5.50 4PTI 256 ATOM 169 CD1 TYR 21 8.639 24.592 1.399 1.00 11.01 4PTI 257 ATOM 170 CD2 TYR 21 9.451 23.725 -.691 1.00 4.65 4PTI 258 ATOM 171 CE1 TYR 21 7.403 24.861 .831 1.00 16.81 4PTI 259 ATOM 172 CE2 TYR 21 8.213 23.993 -1.249 1.00 8.39 4PTI 260 ATOM 173 CZ TYR 21 7.215 24.576 -.494 1.00 16.64 4PTI 261 ATOM 174 OH TYR 21 5.879 24.769 -1.060 1.00 24.69 4PTI 262 ATOM 175 N PHE 22 12.977 21.141 1.535 1.00 8.06 4PTI 263 ATOM 176 CA PHE 22 14.449 20.892 1.626 1.00 4.10 4PTI 264 ATOM 177 C PHE 22 15.018 21.045 .237 1.00 11.98 4PTI 265 ATOM 178 O PHE 22 14.250 20.837 -.740 1.00 7.85 4PTI 266 ATOM 179 CB PHE 22 14.664 19.435 2.142 1.00 12.74 4PTI 267 ATOM 180 CG PHE 22 14.283 18.276 1.191 1.00 10.98 4PTI 268 ATOM 181 CD1 PHE 22 15.290 17.639 .506 1.00 10.97 4PTI 269 ATOM 182 CD2 PHE 22 12.962 17.907 .976 1.00 15.57 4PTI 270 ATOM 183 CE1 PHE 22 14.981 16.632 -.392 1.00 10.93 4PTI 271 ATOM 184 CE2 PHE 22 12.638 16.909 .061 1.00 16.55 4PTI 272 ATOM 185 CZ PHE 22 13.673 16.262 -.626 1.00 13.98 4PTI 273 ATOM 186 N TYR 23 16.336 21.281 .152 1.00 6.65 4PTI 274 ATOM 187 CA TYR 23 16.948 21.292 -1.153 1.00 4.91 4PTI 275 ATOM 188 C TYR 23 17.365 19.888 -1.542 1.00 9.11 4PTI 276 ATOM 189 O TYR 23 18.009 19.184 -.744 1.00 9.54 4PTI 277 ATOM 190 CB TYR 23 18.188 22.194 -1.071 1.00 6.50 4PTI 278 ATOM 191 CG TYR 23 18.906 22.263 -2.442 1.00 6.41 4PTI 279 ATOM 192 CD1 TYR 23 20.089 21.621 -2.663 1.00 7.92 4PTI 280 ATOM 193 CD2 TYR 23 18.361 23.033 -3.436 1.00 9.16 4PTI 281 ATOM 194 CE1 TYR 23 20.733 21.779 -3.896 1.00 6.88 4PTI 282 ATOM 195 CE2 TYR 23 18.991 23.185 -4.662 1.00 10.07 4PTI 283 ATOM 196 CZ TYR 23 20.185 22.562 -4.864 1.00 7.31 4PTI 284 ATOM 197 OH TYR 23 20.826 22.768 -6.115 1.00 12.56 4PTI 285 ATOM 198 N ASN 24 16.913 19.453 -2.726 1.00 9.79 4PTI 286 ATOM 199 CA ASN 24 17.295 18.160 -3.291 1.00 9.31 4PTI 287 ATOM 200 C ASN 24 18.406 18.332 -4.341 1.00 11.20 4PTI 288 ATOM 201 O ASN 24 18.166 18.843 -5.464 1.00 10.96 4PTI 289 ATOM 202 CB ASN 24 16.052 17.558 -3.946 1.00 9.63 4PTI 290 ATOM 203 CG ASN 24 16.354 16.227 -4.626 1.00 22.83 4PTI 291 ATOM 204 OD1 ASN 24 17.531 15.754 -4.725 1.00 15.68 4PTI 292 ATOM 205 ND2 ASN 24 15.234 15.549 -4.870 1.00 21.16 4PTI 293 ATOM 206 N ALA 25 19.655 18.124 -3.871 1.00 11.55 4PTI 294 ATOM 207 CA ALA 25 20.851 18.420 -4.681 1.00 15.09 4PTI 295 ATOM 208 C ALA 25 20.920 17.650 -6.010 1.00 11.71 4PTI 296 ATOM 209 O ALA 25 21.385 18.257 -6.997 1.00 18.95 4PTI 297 ATOM 210 CB ALA 25 22.112 18.071 -3.866 1.00 13.47 4PTI 298 ATOM 211 N LYS 26 20.333 16.480 -6.081 1.00 14.47 4PTI 299 ATOM 212 CA LYS 26 20.244 15.784 -7.383 1.00 14.48 4PTI 300 ATOM 213 C LYS 26 19.287 16.482 -8.327 1.00 19.07 4PTI 301 ATOM 214 O LYS 26 19.478 16.369 -9.556 1.00 17.43 4PTI 302 ATOM 215 CB LYS 26 19.732 14.353 -7.259 1.00 15.92 4PTI 303 ATOM 216 CG LYS 26 20.800 13.485 -6.626 1.00 26.23 4PTI 304 ATOM 217 CD LYS 26 20.299 12.037 -6.533 1.00 38.15 4PTI 305 ATOM 218 CE LYS 26 21.387 11.067 -6.033 1.00 0.00 4PTI 306 ATOM 219 NZ LYS 26 21.821 11.437 -4.681 1.00 0.00 4PTI 307 ATOM 220 N ALA 27 18.213 17.041 -7.772 1.00 13.55 4PTI 308 ATOM 221 CA ALA 27 17.182 17.617 -8.631 1.00 11.73 4PTI 309 ATOM 222 C ALA 27 17.468 19.070 -8.921 1.00 13.19 4PTI 310 ATOM 223 O ALA 27 16.909 19.707 -9.863 1.00 17.25 4PTI 311 ATOM 224 CB ALA 27 15.833 17.423 -7.901 1.00 14.62 4PTI 312 ATOM 225 N GLY 28 18.299 19.622 -8.061 1.00 10.36 4PTI 313 ATOM 226 CA GLY 28 18.626 21.036 -8.237 1.00 8.56 4PTI 314 ATOM 227 C GLY 28 17.588 22.051 -7.738 1.00 14.70 4PTI 315 ATOM 228 O GLY 28 17.702 23.258 -8.056 1.00 15.08 4PTI 316 ATOM 229 N LEU 29 16.632 21.566 -6.970 1.00 13.64 4PTI 317 ATOM 230 CA LEU 29 15.576 22.432 -6.478 1.00 10.25 4PTI 318 ATOM 231 C LEU 29 14.947 21.880 -5.199 1.00 6.40 4PTI 319 ATOM 232 O LEU 29 15.304 20.784 -4.719 1.00 7.85 4PTI 320 ATOM 233 CB LEU 29 14.553 22.765 -7.568 1.00 17.62 4PTI 321 ATOM 234 CG LEU 29 14.018 21.514 -8.283 1.00 14.01 4PTI 322 ATOM 235 CD1 LEU 29 13.211 20.593 -7.394 1.00 17.94 4PTI 323 ATOM 236 CD2 LEU 29 13.189 21.898 -9.518 1.00 17.04 4PTI 324 ATOM 237 N CYS 30 14.114 22.692 -4.605 1.00 8.14 4PTI 325 ATOM 238 CA CYS 30 13.591 22.300 -3.306 1.00 7.89 4PTI 326 ATOM 239 C CYS 30 12.246 21.612 -3.398 1.00 11.36 4PTI 327 ATOM 240 O CYS 30 11.508 21.862 -4.381 1.00 14.86 4PTI 328 ATOM 241 CB CYS 30 13.406 23.628 -2.540 1.00 10.61 4PTI 329 ATOM 242 SG CYS 30 14.977 24.433 -2.196 1.00 8.67 4PTI 330 ATOM 243 N GLN 31 12.005 20.672 -2.530 1.00 9.45 4PTI 331 ATOM 244 CA GLN 31 10.813 19.821 -2.569 1.00 9.28 4PTI 332 ATOM 245 C GLN 31 10.208 19.822 -1.167 1.00 10.28 4PTI 333 ATOM 246 O GLN 31 10.918 20.218 -.210 1.00 8.18 4PTI 334 ATOM 247 CB GLN 31 11.110 18.377 -3.007 1.00 10.23 4PTI 335 ATOM 248 CG GLN 31 11.604 18.464 -4.496 1.00 17.66 4PTI 336 ATOM 249 CD GLN 31 12.041 17.093 -4.992 1.00 31.47 4PTI 337 ATOM 250 OE1 GLN 31 12.104 16.884 -6.223 1.00 35.23 4PTI 338 ATOM 251 NE2 GLN 31 12.461 16.246 -4.115 1.00 21.47 4PTI 339 ATOM 252 N THR 32 8.983 19.459 -1.072 1.00 10.14 4PTI 340 ATOM 253 CA THR 32 8.377 19.428 .280 1.00 10.49 4PTI 341 ATOM 254 C THR 32 8.573 18.100 .950 1.00 8.89 4PTI 342 ATOM 255 O THR 32 8.785 17.013 .347 1.00 10.49 4PTI 343 ATOM 256 CB THR 32 6.844 19.700 .273 1.00 13.90 4PTI 344 ATOM 257 OG1 THR 32 6.304 18.825 -.706 1.00 16.93 4PTI 345 ATOM 258 CG2 THR 32 6.585 21.149 -.177 1.00 14.64 4PTI 346 ATOM 259 N PHE 33 8.526 18.187 2.280 1.00 8.47 4PTI 347 ATOM 260 CA PHE 33 8.582 16.999 3.087 1.00 10.15 4PTI 348 ATOM 261 C PHE 33 7.801 17.273 4.382 1.00 7.60 4PTI 349 ATOM 262 O PHE 33 7.554 18.469 4.665 1.00 9.10 4PTI 350 ATOM 263 CB PHE 33 10.066 16.503 3.399 1.00 5.08 4PTI 351 ATOM 264 CG PHE 33 10.840 17.324 4.462 1.00 6.68 4PTI 352 ATOM 265 CD1 PHE 33 11.188 16.711 5.670 1.00 10.17 4PTI 353 ATOM 266 CD2 PHE 33 11.224 18.619 4.188 1.00 5.65 4PTI 354 ATOM 267 CE1 PHE 33 11.912 17.453 6.617 1.00 9.58 4PTI 355 ATOM 268 CE2 PHE 33 11.948 19.333 5.129 1.00 10.39 4PTI 356 ATOM 269 CZ PHE 33 12.277 18.763 6.344 1.00 8.51 4PTI 357 ATOM 270 N VAL 34 7.455 16.220 5.116 1.00 9.74 4PTI 358 ATOM 271 CA VAL 34 6.756 16.414 6.390 1.00 7.47 4PTI 359 ATOM 272 C VAL 34 7.798 16.359 7.491 1.00 5.42 4PTI 360 ATOM 273 O VAL 34 8.422 15.296 7.692 1.00 13.19 4PTI 361 ATOM 274 CB VAL 34 5.716 15.281 6.557 1.00 11.69 4PTI 362 ATOM 275 CG1 VAL 34 4.973 15.432 7.882 1.00 10.78 4PTI 363 ATOM 276 CG2 VAL 34 4.667 15.326 5.371 1.00 15.81 4PTI 364 ATOM 277 N TYR 35 7.953 17.509 8.095 1.00 10.23 4PTI 365 ATOM 278 CA TYR 35 8.816 17.659 9.286 1.00 8.02 4PTI 366 ATOM 279 C TYR 35 7.941 17.294 10.498 1.00 14.45 4PTI 367 ATOM 280 O TYR 35 6.818 17.832 10.661 1.00 8.91 4PTI 368 ATOM 281 CB TYR 35 9.260 19.136 9.274 1.00 7.63 4PTI 369 ATOM 282 CG TYR 35 10.066 19.506 10.540 1.00 10.18 4PTI 370 ATOM 283 CD1 TYR 35 11.058 18.668 11.032 1.00 11.33 4PTI 371 ATOM 284 CD2 TYR 35 9.728 20.678 11.181 1.00 11.08 4PTI 372 ATOM 285 CE1 TYR 35 11.713 19.022 12.217 1.00 13.35 4PTI 373 ATOM 286 CE2 TYR 35 10.401 21.042 12.346 1.00 12.42 4PTI 374 ATOM 287 CZ TYR 35 11.371 20.211 12.851 1.00 10.23 4PTI 375 ATOM 288 OH TYR 35 12.040 20.579 14.049 1.00 12.98 4PTI 376 ATOM 289 N GLY 36 8.505 16.505 11.400 1.00 13.02 4PTI 377 ATOM 290 CA GLY 36 7.774 16.076 12.622 1.00 8.05 4PTI 378 ATOM 291 C GLY 36 7.696 17.099 13.728 1.00 6.82 4PTI 379 ATOM 292 O GLY 36 6.978 16.835 14.718 1.00 11.95 4PTI 380 ATOM 293 N GLY 37 8.385 18.202 13.646 1.00 6.75 4PTI 381 ATOM 294 CA GLY 37 8.275 19.366 14.533 1.00 7.09 4PTI 382 ATOM 295 C GLY 37 9.338 19.430 15.620 1.00 10.82 4PTI 383 ATOM 296 O GLY 37 9.309 20.380 16.415 1.00 14.39 4PTI 384 ATOM 297 N CYS 38 10.317 18.555 15.610 1.00 10.99 4PTI 385 ATOM 298 CA CYS 38 11.453 18.707 16.541 1.00 6.52 4PTI 386 ATOM 299 C CYS 38 12.763 18.232 15.950 1.00 8.51 4PTI 387 ATOM 300 O CYS 38 12.753 17.224 15.201 1.00 10.70 4PTI 388 ATOM 301 CB CYS 38 11.179 18.055 17.937 1.00 8.56 4PTI 389 ATOM 302 SG CYS 38 11.154 16.283 17.922 1.00 11.70 4PTI 390 ATOM 303 N ARG 39 13.828 18.788 16.529 1.00 12.08 4PTI 391 ATOM 304 CA ARG 39 15.222 18.387 16.262 1.00 11.96 4PTI 392 ATOM 305 C ARG 39 15.644 18.605 14.798 1.00 12.54 4PTI 393 ATOM 306 O ARG 39 16.306 17.708 14.224 1.00 12.66 4PTI 394 ATOM 307 CB ARG 39 15.486 16.941 16.719 1.00 9.59 4PTI 395 ATOM 308 CG ARG 39 14.949 16.624 18.147 1.00 12.04 4PTI 396 ATOM 309 CD ARG 39 15.484 17.593 19.195 1.00 12.01 4PTI 397 ATOM 310 NE ARG 39 15.081 17.068 20.497 1.00 10.34 4PTI 398 ATOM 311 CZ ARG 39 15.268 17.831 21.574 1.00 11.83 4PTI 399 ATOM 312 NH1 ARG 39 15.870 19.020 21.453 1.00 11.53 4PTI 400 ATOM 313 NH2 ARG 39 14.930 17.321 22.753 1.00 10.10 4PTI 401 ATOM 314 N ALA 40 15.154 19.670 14.180 1.00 11.43 4PTI 402 ATOM 315 CA ALA 40 15.461 19.894 12.733 1.00 15.30 4PTI 403 ATOM 316 C ALA 40 16.969 19.924 12.482 1.00 19.47 4PTI 404 ATOM 317 O ALA 40 17.752 20.431 13.327 1.00 15.43 4PTI 405 ATOM 318 CB ALA 40 14.918 21.275 12.366 1.00 12.75 4PTI 406 ATOM 319 N LYS 41 17.282 19.622 11.271 1.00 12.08 4PTI 407 ATOM 320 CA LYS 41 18.585 19.887 10.687 1.00 12.46 4PTI 408 ATOM 321 C LYS 41 18.461 21.087 9.753 1.00 16.50 4PTI 409 ATOM 322 O LYS 41 17.371 21.708 9.790 1.00 12.64 4PTI 410 ATOM 323 CB LYS 41 18.961 18.612 9.934 1.00 13.75 4PTI 411 ATOM 324 CG LYS 41 19.486 17.515 10.843 1.00 14.28 4PTI 412 ATOM 325 CD LYS 41 20.043 16.425 9.926 1.00 23.16 4PTI 413 ATOM 326 CE LYS 41 20.782 15.386 10.779 1.00 32.66 4PTI 414 ATOM 327 NZ LYS 41 20.985 14.137 10.021 1.00 38.35 4PTI 415 ATOM 328 N ARG 42 19.577 21.644 9.215 1.00 8.39 4PTI 416 ATOM 329 CA ARG 42 19.571 22.903 8.543 1.00 7.00 4PTI 417 ATOM 330 C ARG 42 18.898 22.847 7.144 1.00 5.22 4PTI 418 ATOM 331 O ARG 42 18.476 23.930 6.690 1.00 12.09 4PTI 419 ATOM 332 CB ARG 42 20.981 23.470 8.429 1.00 13.40 4PTI 420 ATOM 333 CG ARG 42 21.461 24.047 9.786 1.00 21.62 4PTI 421 ATOM 334 CD ARG 42 22.614 25.047 9.608 1.00 17.50 4PTI 422 ATOM 335 NE ARG 42 22.119 26.404 9.384 1.00 26.56 4PTI 423 ATOM 336 CZ ARG 42 22.948 27.426 9.370 1.00 28.07 4PTI 424 ATOM 337 NH1 ARG 42 24.253 27.187 9.415 1.00 22.57 4PTI 425 ATOM 338 NH2 ARG 42 22.472 28.634 9.297 1.00 27.89 4PTI 426 ATOM 339 N ASN 43 18.870 21.715 6.474 1.00 6.57 4PTI 427 ATOM 340 CA ASN 43 18.210 21.713 5.169 1.00 6.83 4PTI 428 ATOM 341 C ASN 43 16.671 21.559 5.372 1.00 8.89 4PTI 429 ATOM 342 O ASN 43 16.068 20.466 5.197 1.00 9.74 4PTI 430 ATOM 343 CB ASN 43 18.745 20.506 4.379 1.00 9.70 4PTI 431 ATOM 344 CG ASN 43 18.295 20.592 2.909 1.00 7.77 4PTI 432 ATOM 345 OD1 ASN 43 17.721 21.629 2.499 1.00 8.17 4PTI 433 ATOM 346 ND2 ASN 43 18.664 19.564 2.134 1.00 10.41 4PTI 434 ATOM 347 N ASN 44 16.097 22.643 5.820 1.00 9.34 4PTI 435 ATOM 348 CA ASN 44 14.676 22.662 6.349 1.00 10.77 4PTI 436 ATOM 349 C ASN 44 14.157 24.102 6.384 1.00 10.38 4PTI 437 ATOM 350 O ASN 44 14.715 24.959 7.120 1.00 12.54 4PTI 438 ATOM 351 CB ASN 44 14.577 21.951 7.736 1.00 14.67 4PTI 439 ATOM 352 CG ASN 44 13.128 21.861 8.301 1.00 7.36 4PTI 440 ATOM 353 OD1 ASN 44 12.432 22.889 8.208 1.00 12.52 4PTI 441 ATOM 354 ND2 ASN 44 12.975 21.035 9.288 1.00 8.42 4PTI 442 ATOM 355 N PHE 45 13.324 24.438 5.381 1.00 8.13 4PTI 443 ATOM 356 CA PHE 45 12.918 25.817 5.120 1.00 5.68 4PTI 444 ATOM 357 C PHE 45 11.388 25.961 5.164 1.00 9.90 4PTI 445 ATOM 358 O PHE 45 10.669 24.966 4.915 1.00 7.88 4PTI 446 ATOM 359 CB PHE 45 13.372 26.373 3.741 1.00 4.32 4PTI 447 ATOM 360 CG PHE 45 14.913 26.192 3.701 1.00 10.01 4PTI 448 ATOM 361 CD1 PHE 45 15.492 25.002 3.268 1.00 13.01 4PTI 449 ATOM 362 CD2 PHE 45 15.705 27.252 4.053 1.00 13.79 4PTI 450 ATOM 363 CE1 PHE 45 16.877 24.881 3.132 1.00 7.14 4PTI 451 ATOM 364 CE2 PHE 45 17.109 27.126 3.941 1.00 12.51 4PTI 452 ATOM 365 CZ PHE 45 17.659 25.957 3.487 1.00 8.01 4PTI 453 ATOM 366 N LYS 46 10.949 27.147 5.460 1.00 7.95 4PTI 454 ATOM 367 CA LYS 46 9.480 27.343 5.498 1.00 8.58 4PTI 455 ATOM 368 C LYS 46 8.875 27.670 4.157 1.00 14.75 4PTI 456 ATOM 369 O LYS 46 7.634 27.623 4.057 1.00 19.19 4PTI 457 ATOM 370 CB LYS 46 9.045 28.475 6.433 1.00 15.28 4PTI 458 ATOM 371 CG LYS 46 9.258 27.946 7.875 1.00 22.12 4PTI 459 ATOM 372 CD LYS 46 9.119 29.052 8.948 1.00 31.50 4PTI 460 ATOM 373 CE LYS 46 10.025 28.736 10.167 1.00 38.89 4PTI 461 ATOM 374 NZ LYS 46 9.826 29.728 11.231 1.00 0.00 4PTI 462 ATOM 375 N SER 47 9.687 27.909 3.152 1.00 6.99 4PTI 463 ATOM 376 CA SER 47 9.124 28.168 1.840 1.00 7.49 4PTI 464 ATOM 377 C SER 47 10.108 27.719 .765 1.00 9.19 4PTI 465 ATOM 378 O SER 47 11.332 27.660 1.047 1.00 7.82 4PTI 466 ATOM 379 CB SER 47 8.778 29.648 1.642 1.00 8.28 4PTI 467 ATOM 380 OG SER 47 10.000 30.391 1.484 1.00 14.67 4PTI 468 ATOM 381 N ALA 48 9.604 27.471 -.422 1.00 7.00 4PTI 469 ATOM 382 CA ALA 48 10.526 27.161 -1.512 1.00 6.49 4PTI 470 ATOM 383 C ALA 48 11.423 28.346 -1.863 1.00 10.01 4PTI 471 ATOM 384 O ALA 48 12.634 28.115 -2.136 1.00 10.20 4PTI 472 ATOM 385 CB ALA 48 9.782 26.679 -2.783 1.00 4.66 4PTI 473 ATOM 386 N GLU 49 10.966 29.570 -1.682 1.00 7.01 4PTI 474 ATOM 387 CA GLU 49 11.751 30.764 -1.998 1.00 6.16 4PTI 475 ATOM 388 C GLU 49 12.900 30.964 -1.040 1.00 12.66 4PTI 476 ATOM 389 O GLU 49 14.032 31.282 -1.463 1.00 9.69 4PTI 477 ATOM 390 CB GLU 49 10.871 32.022 -2.024 1.00 7.14 4PTI 478 ATOM 391 CG GLU 49 9.868 32.069 -3.200 1.00 5.98 4PTI 479 ATOM 392 CD GLU 49 8.525 31.417 -2.847 1.00 11.21 4PTI 480 ATOM 393 OE1 GLU 49 7.573 31.562 -3.638 1.00 11.30 4PTI 481 ATOM 394 OE2 GLU 49 8.368 30.637 -1.865 1.00 10.01 4PTI 482 ATOM 395 N ASP 50 12.658 30.686 .225 1.00 11.55 4PTI 483 ATOM 396 CA ASP 50 13.804 30.775 1.163 1.00 10.77 4PTI 484 ATOM 397 C ASP 50 14.824 29.667 .941 1.00 11.13 4PTI 485 ATOM 398 O ASP 50 16.058 29.904 1.049 1.00 14.83 4PTI 486 ATOM 399 CB ASP 50 13.347 30.500 2.601 1.00 12.07 4PTI 487 ATOM 400 CG ASP 50 12.813 31.776 3.236 1.00 31.36 4PTI 488 ATOM 401 OD1 ASP 50 12.716 32.875 2.613 1.00 29.45 4PTI 489 ATOM 402 OD2 ASP 50 12.096 31.598 4.247 1.00 40.90 4PTI 490 ATOM 403 N CYS 51 14.305 28.478 .644 1.00 9.98 4PTI 491 ATOM 404 CA CYS 51 15.128 27.301 .379 1.00 12.87 4PTI 492 ATOM 405 C CYS 51 16.006 27.523 -.852 1.00 13.35 4PTI 493 ATOM 406 O CYS 51 17.248 27.267 -.809 1.00 8.69 4PTI 494 ATOM 407 CB CYS 51 14.238 26.045 .259 1.00 9.24 4PTI 495 ATOM 408 SG CYS 51 15.047 24.530 -.176 1.00 8.50 4PTI 496 ATOM 409 N MET 52 15.384 28.062 -1.870 1.00 4.57 4PTI 497 ATOM 410 CA MET 52 16.192 28.302 -3.048 1.00 8.29 4PTI 498 ATOM 411 C MET 52 17.171 29.453 -2.841 1.00 12.61 4PTI 499 ATOM 412 O MET 52 18.246 29.474 -3.490 1.00 11.74 4PTI 500 ATOM 413 CB MET 52 15.267 28.571 -4.266 1.00 9.41 4PTI 501 ATOM 414 CG MET 52 14.634 27.261 -4.708 1.00 9.44 4PTI 502 ATOM 415 SD MET 52 15.759 25.962 -5.253 1.00 11.63 4PTI 503 ATOM 416 CE MET 52 16.307 26.625 -6.805 1.00 9.61 4PTI 504 ATOM 417 N ARG 53 16.776 30.470 -2.099 1.00 10.38 4PTI 505 ATOM 418 CA ARG 53 17.652 31.617 -1.869 1.00 11.60 4PTI 506 ATOM 419 C ARG 53 18.910 31.126 -1.141 1.00 23.55 4PTI 507 ATOM 420 O ARG 53 20.050 31.470 -1.556 1.00 19.87 4PTI 508 ATOM 421 CB ARG 53 16.934 32.595 -.930 1.00 12.91 4PTI 509 ATOM 422 CG ARG 53 17.721 33.839 -.540 1.00 29.13 4PTI 510 ATOM 423 CD ARG 53 16.741 35.039 -.291 1.00 33.78 4PTI 511 ATOM 424 NE ARG 53 15.472 34.668 .404 1.00 23.43 4PTI 512 ATOM 425 CZ ARG 53 14.256 34.890 -.074 1.00 18.89 4PTI 513 ATOM 426 NH1 ARG 53 13.983 35.465 -1.233 1.00 27.14 4PTI 514 ATOM 427 NH2 ARG 53 13.260 34.543 .660 1.00 29.31 4PTI 515 ATOM 428 N THR 54 18.727 30.199 -.237 1.00 12.23 4PTI 516 ATOM 429 CA THR 54 19.890 29.693 .496 1.00 9.55 4PTI 517 ATOM 430 C THR 54 20.637 28.649 -.297 1.00 8.91 4PTI 518 ATOM 431 O THR 54 21.871 28.686 -.287 1.00 14.28 4PTI 519 ATOM 432 CB THR 54 19.416 29.106 1.823 1.00 11.77 4PTI 520 ATOM 433 OG1 THR 54 18.644 30.132 2.537 1.00 14.15 4PTI 521 ATOM 434 CG2 THR 54 20.616 28.506 2.662 1.00 12.27 4PTI 522 ATOM 435 N CYS 55 19.988 27.747 -.961 1.00 8.18 4PTI 523 ATOM 436 CA CYS 55 20.669 26.564 -1.471 1.00 10.08 4PTI 524 ATOM 437 C CYS 55 20.773 26.534 -2.963 1.00 9.94 4PTI 525 ATOM 438 O CYS 55 21.341 25.553 -3.498 1.00 14.51 4PTI 526 ATOM 439 CB CYS 55 19.956 25.260 -1.056 1.00 9.68 4PTI 527 ATOM 440 SG CYS 55 20.128 24.914 .713 1.00 13.27 4PTI 528 ATOM 441 N GLY 56 20.132 27.442 -3.608 1.00 10.21 4PTI 529 ATOM 442 CA GLY 56 19.987 27.268 -5.071 1.00 16.38 4PTI 530 ATOM 443 C GLY 56 21.257 27.575 -5.849 1.00 25.90 4PTI 531 ATOM 444 O GLY 56 21.386 27.129 -7.018 1.00 30.75 4PTI 532 ATOM 445 N GLY 57 22.225 28.050 -5.113 1.00 26.24 4PTI 533 ATOM 446 CA GLY 57 23.639 28.131 -5.505 1.00 28.53 4PTI 534 ATOM 447 C GLY 57 23.887 29.393 -6.316 1.00 40.53 4PTI 535 ATOM 448 O GLY 57 22.949 30.065 -6.822 1.00 37.75 4PTI 536 ATOM 449 N ALA 58 25.146 29.681 -6.493 1.00 46.21 4PTI 537 ATOM 450 CA ALA 58 25.617 30.840 -7.256 1.00 45.05 4PTI 538 ATOM 451 C ALA 58 25.248 30.735 -8.729 1.00 46.90 4PTI 539 ATOM 452 O ALA 58 24.962 31.791 -9.369 1.00 39.78 4PTI 540 ATOM 453 CB ALA 58 27.160 30.980 -7.146 1.00 50.07 4PTI 541 ATOM 454 OXT ALA 58 24.919 29.594 -9.172 1.00 43.54 4PTI 542 TER 455 ALA 58 4PTI 543 HETATM 456 O HOH 101 14.483 32.405 -3.949 1.00 16.73 4PTI 544 HETATM 457 O HOH 102 5.350 14.061 18.456 1.00 25.35 4PTI 545 HETATM 458 O HOH 103 18.785 30.833 -6.010 1.00 30.52 4PTI 546 HETATM 459 O HOH 104 25.258 31.756 -3.598 1.00 34.15 4PTI 547 HETATM 460 O HOH 105 23.626 30.718 1.059 1.00 35.13 4PTI 548 HETATM 461 O HOH 106 16.662 21.017 18.977 1.00 29.19 4PTI 549 HETATM 462 O HOH 107 16.177 23.996 10.526 1.00 27.91 4PTI 550 HETATM 463 O HOH 108 18.137 26.764 7.490 1.00 31.88 4PTI 551 HETATM 464 O HOH 109 20.608 29.238 6.548 1.00 36.56 4PTI 552 HETATM 465 O HOH 110 22.066 20.487 9.866 1.00 24.91 4PTI 553 HETATM 466 O HOH 111 18.759 17.805 6.666 1.00 15.93 4PTI 554 HETATM 467 O HOH 112 16.243 18.485 7.045 1.00 9.57 4PTI 555 HETATM 468 O HOH 113 14.968 18.800 9.541 1.00 11.81 4PTI 556 HETATM 469 O HOH 114 12.484 34.910 4.698 1.00 35.93 4PTI 557 HETATM 470 O HOH 115 9.597 33.162 2.041 1.00 27.52 4PTI 558 HETATM 471 O HOH 116 9.100 14.021 1.078 1.00 27.11 4PTI 559 HETATM 472 O HOH 117 8.112 13.535 3.875 1.00 28.39 4PTI 560 HETATM 473 O HOH 118 27.319 22.537 -3.647 1.00 26.14 4PTI 561 HETATM 474 O HOH 119 22.594 20.803 -6.744 1.00 14.38 4PTI 562 HETATM 475 O HOH 120 24.222 21.976 -8.624 1.00 27.26 4PTI 563 HETATM 476 O HOH 121 4.957 13.233 10.915 1.00 30.06 4PTI 564 HETATM 477 O HOH 122 10.684 15.754 14.399 1.00 10.13 4PTI 565 HETATM 478 O HOH 123 31.167 19.695 9.204 1.00 34.77 4PTI 566 HETATM 479 O HOH 124 .971 8.541 13.199 1.00 37.07 4PTI 567 HETATM 480 O HOH 125 .730 19.164 13.173 1.00 25.81 4PTI 568 HETATM 481 O HOH 126 20.095 24.717 -8.234 1.00 29.06 4PTI 569 HETATM 482 O HOH 127 6.618 25.779 10.577 1.00 32.81 4PTI 570 HETATM 483 O HOH 128 11.146 35.626 -.519 1.00 41.27 4PTI 571 HETATM 484 O HOH 129 2.598 22.928 7.873 1.00 24.00 4PTI 572 HETATM 485 O HOH 130 22.507 15.120 -1.576 1.00 36.90 4PTI 573 HETATM 486 O HOH 131 25.191 14.880 1.927 1.00 30.02 4PTI 574 HETATM 487 O HOH 132 9.552 21.727 -6.597 1.00 30.67 4PTI 575 HETATM 488 O HOH 133 13.297 20.727 18.559 1.00 19.75 4PTI 576 HETATM 489 O HOH 134 9.819 20.940 18.849 1.00 22.83 4PTI 577 HETATM 490 O HOH 135 5.678 32.858 -5.335 1.00 29.12 4PTI 578 HETATM 491 O HOH 136 16.229 18.481 24.869 1.00 23.41 4PTI 579 HETATM 492 O HOH 137 5.631 30.273 7.541 1.00 37.92 4PTI 580 HETATM 493 O HOH 138 12.913 29.191 5.913 1.00 24.03 4PTI 581 HETATM 494 O HOH 139 16.877 30.098 6.037 1.00 34.67 4PTI 582 HETATM 495 O HOH 140 10.678 27.160 13.132 1.00 35.64 4PTI 583 HETATM 496 O HOH 141 11.960 24.470 12.840 1.00 30.28 4PTI 584 HETATM 497 O HOH 142 12.061 23.018 15.144 1.00 21.51 4PTI 585 HETATM 498 O HOH 143 20.445 17.500 -1.001 1.00 28.14 4PTI 586 HETATM 499 O HOH 144 15.758 12.532 -5.008 1.00 35.00 4PTI 587 HETATM 500 O HOH 145 8.308 11.234 19.453 1.00 28.59 4PTI 588 HETATM 501 O HOH 146 30.677 19.767 5.838 1.00 32.42 4PTI 589 HETATM 502 O HOH 147 8.192 16.082 -2.100 1.00 30.09 4PTI 590 HETATM 503 O HOH 148 22.669 29.676 -3.055 1.00 34.23 4PTI 591 HETATM 504 O HOH 149 11.833 13.884 -3.208 1.00 34.72 4PTI 592 HETATM 505 O HOH 150 7.516 19.459 -3.550 1.00 33.85 4PTI 593 HETATM 506 O HOH 151 28.206 23.077 -1.157 1.00 35.15 4PTI 594 HETATM 507 O HOH 152 18.738 16.119 .220 1.00 34.51 4PTI 595 HETATM 508 O HOH 153 15.971 33.365 2.616 1.00 35.03 4PTI 596 HETATM 509 O HOH 154 11.245 35.796 2.124 1.00 34.82 4PTI 597 HETATM 510 O HOH 155 19.343 14.129 7.311 1.00 33.62 4PTI 598 HETATM 511 O HOH 156 8.250 11.992 12.322 1.00 33.72 4PTI 599 HETATM 512 O HOH 157 14.651 22.242 16.148 1.00 32.28 4PTI 600 HETATM 513 O HOH 158 14.316 11.539 10.919 1.00 38.96 4PTI 601 HETATM 514 O HOH 159 7.638 32.125 3.901 1.00 38.78 4PTI 602 HETATM 515 O HOH 160 26.847 17.783 3.473 1.00 38.42 4PTI 603 CONECT 43 42 440 4PTI 604 CONECT 110 109 302 4PTI 605 CONECT 242 241 408 4PTI 606 CONECT 302 110 301 4PTI 607 CONECT 408 242 407 4PTI 608 CONECT 440 43 439 4PTI 609 MASTER 76 0 0 1 2 0 0 6 514 1 6 5 4PTIE 18 END 4PTI 611