USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 336 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 37 THR OG1 : rot 180:sc= -0.439 USER MOD Set 1.2: A 43 HIS : no HE2:sc= -12.5! C(o=-13!,f=-14!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -11.2! C(o=-16!,f=-16!) USER MOD Set 2.2: A 36 TYR OH : rot -130:sc= -5.12! USER MOD Set 3.1: A 32 CYS SG : rot 52:sc= -5.8! USER MOD Set 3.2: A 41 CYS SG : rot -24:sc= -4.16! USER MOD Set 4.1: A 6 CYS SG : rot 132:sc= -0.408! USER MOD Set 4.2: A 11 ASN : amide:sc= -0.297 K(o=-0.85,f=-8!) USER MOD Set 4.3: A 14 CYS SG : rot -154:sc= -0.428! USER MOD Set 4.4: A 19 CYS SG : rot -104:sc= -0.073! USER MOD Set 4.5: A 30 CYS SG : rot -153:sc= 0.358! USER MOD Single : A 1 VAL N :NH3+ 142:sc= -0.141 (180deg=-1.42!) USER MOD Single : A 2 SER OG : rot -62:sc= 0.169 USER MOD Single : A 4 THR OG1 : rot 116:sc= 0.709! USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0745 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 140:sc= -0.262 (180deg=-1.46!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.244 K(o=-0.24,f=-2!) USER MOD Single : A 21 TYR OH : rot 30:sc= -1.72 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 56:sc= 0.523 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -0.964 X(o=-0.96,f=-0.81) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.339 13.748 -5.750 1.00 0.00 N ATOM 2 CA VAL A 1 -9.266 12.782 -5.377 1.00 0.00 C ATOM 3 C VAL A 1 -7.978 13.532 -5.024 1.00 0.00 C ATOM 4 O VAL A 1 -7.581 14.455 -5.705 1.00 0.00 O ATOM 5 CB VAL A 1 -9.060 11.917 -6.621 1.00 0.00 C ATOM 6 CG1 VAL A 1 -8.627 12.799 -7.793 1.00 0.00 C ATOM 7 CG2 VAL A 1 -7.975 10.875 -6.341 1.00 0.00 C ATOM 0 H1 VAL A 1 -10.902 13.357 -6.532 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.956 13.915 -4.930 1.00 0.00 H new ATOM 0 H3 VAL A 1 -9.909 14.647 -6.048 1.00 0.00 H new ATOM 0 HA VAL A 1 -9.534 12.184 -4.506 1.00 0.00 H new ATOM 0 HB VAL A 1 -9.994 11.414 -6.872 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.481 12.181 -8.679 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -9.398 13.543 -7.993 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.693 13.303 -7.544 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -7.827 10.257 -7.227 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -7.042 11.380 -6.090 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -8.282 10.245 -5.506 1.00 0.00 H new ATOM 19 N SER A 2 -7.323 13.140 -3.966 1.00 0.00 N ATOM 20 CA SER A 2 -6.060 13.829 -3.571 1.00 0.00 C ATOM 21 C SER A 2 -5.191 12.896 -2.724 1.00 0.00 C ATOM 22 O SER A 2 -4.879 13.186 -1.586 1.00 0.00 O ATOM 23 CB SER A 2 -6.508 15.036 -2.749 1.00 0.00 C ATOM 24 OG SER A 2 -5.375 15.828 -2.422 1.00 0.00 O ATOM 0 H SER A 2 -7.607 12.372 -3.357 1.00 0.00 H new ATOM 0 HA SER A 2 -5.463 14.123 -4.434 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.229 15.628 -3.313 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.010 14.705 -1.840 1.00 0.00 H new ATOM 0 HG SER A 2 -4.755 15.302 -1.875 1.00 0.00 H new ATOM 30 N ILE A 3 -4.798 11.778 -3.269 1.00 0.00 N ATOM 31 CA ILE A 3 -3.949 10.827 -2.493 1.00 0.00 C ATOM 32 C ILE A 3 -2.492 11.291 -2.494 1.00 0.00 C ATOM 33 O ILE A 3 -2.059 12.011 -3.371 1.00 0.00 O ATOM 34 CB ILE A 3 -4.085 9.492 -3.223 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.469 8.382 -2.369 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.352 9.568 -4.563 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.447 7.079 -3.171 1.00 0.00 C ATOM 0 H ILE A 3 -5.027 11.481 -4.217 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.257 10.757 -1.450 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.139 9.277 -3.397 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.457 8.656 -2.071 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.046 8.249 -1.454 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.448 8.616 -5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.787 10.361 -5.171 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.297 9.781 -4.389 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.009 6.286 -2.565 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.465 6.804 -3.447 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.852 7.217 -4.073 1.00 0.00 H new ATOM 49 N THR A 4 -1.733 10.882 -1.515 1.00 0.00 N ATOM 50 CA THR A 4 -0.303 11.298 -1.454 1.00 0.00 C ATOM 51 C THR A 4 0.603 10.065 -1.385 1.00 0.00 C ATOM 52 O THR A 4 0.157 8.945 -1.536 1.00 0.00 O ATOM 53 CB THR A 4 -0.188 12.121 -0.172 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.451 12.693 0.136 1.00 0.00 O ATOM 55 CG2 THR A 4 0.845 13.233 -0.365 1.00 0.00 C ATOM 0 H THR A 4 -2.041 10.277 -0.754 1.00 0.00 H new ATOM 0 HA THR A 4 0.002 11.866 -2.333 1.00 0.00 H new ATOM 0 HB THR A 4 0.129 11.475 0.647 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.777 12.328 0.985 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.925 13.818 0.551 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.814 12.793 -0.600 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.533 13.881 -1.184 1.00 0.00 H new ATOM 63 N LYS A 5 1.872 10.264 -1.155 1.00 0.00 N ATOM 64 CA LYS A 5 2.807 9.106 -1.073 1.00 0.00 C ATOM 65 C LYS A 5 3.585 9.146 0.245 1.00 0.00 C ATOM 66 O LYS A 5 3.715 10.182 0.868 1.00 0.00 O ATOM 67 CB LYS A 5 3.755 9.277 -2.260 1.00 0.00 C ATOM 68 CG LYS A 5 3.235 8.470 -3.452 1.00 0.00 C ATOM 69 CD LYS A 5 3.482 9.250 -4.744 1.00 0.00 C ATOM 70 CE LYS A 5 4.968 9.596 -4.857 1.00 0.00 C ATOM 71 NZ LYS A 5 5.027 10.721 -5.832 1.00 0.00 N ATOM 0 H LYS A 5 2.302 11.179 -1.020 1.00 0.00 H new ATOM 0 HA LYS A 5 2.284 8.150 -1.104 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.833 10.331 -2.527 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.756 8.942 -1.990 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.737 7.503 -3.497 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.170 8.271 -3.333 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.170 8.658 -5.604 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.884 10.161 -4.751 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.380 9.888 -3.891 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.547 8.741 -5.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.016 11.015 -5.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.634 10.411 -6.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.472 11.523 -5.471 1.00 0.00 H new ATOM 85 N CYS A 6 4.105 8.029 0.672 1.00 0.00 N ATOM 86 CA CYS A 6 4.875 8.005 1.949 1.00 0.00 C ATOM 87 C CYS A 6 6.340 8.363 1.688 1.00 0.00 C ATOM 88 O CYS A 6 6.657 9.095 0.771 1.00 0.00 O ATOM 89 CB CYS A 6 4.753 6.568 2.455 1.00 0.00 C ATOM 90 SG CYS A 6 3.017 6.055 2.399 1.00 0.00 S ATOM 0 H CYS A 6 4.031 7.132 0.193 1.00 0.00 H new ATOM 0 HA CYS A 6 4.498 8.725 2.675 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.360 5.902 1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.132 6.496 3.474 1.00 0.00 H new ATOM 0 HG CYS A 6 2.927 4.890 1.829 1.00 0.00 H new ATOM 95 N SER A 7 7.237 7.851 2.486 1.00 0.00 N ATOM 96 CA SER A 7 8.681 8.161 2.281 1.00 0.00 C ATOM 97 C SER A 7 9.543 6.988 2.751 1.00 0.00 C ATOM 98 O SER A 7 9.099 5.857 2.792 1.00 0.00 O ATOM 99 CB SER A 7 8.945 9.399 3.138 1.00 0.00 C ATOM 100 OG SER A 7 10.096 10.073 2.646 1.00 0.00 O ATOM 0 H SER A 7 7.033 7.232 3.271 1.00 0.00 H new ATOM 0 HA SER A 7 8.923 8.333 1.232 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.082 10.064 3.113 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.095 9.110 4.178 1.00 0.00 H new ATOM 0 HG SER A 7 10.268 10.869 3.192 1.00 0.00 H new ATOM 106 N SER A 8 10.772 7.246 3.106 1.00 0.00 N ATOM 107 CA SER A 8 11.660 6.143 3.572 1.00 0.00 C ATOM 108 C SER A 8 11.543 5.978 5.091 1.00 0.00 C ATOM 109 O SER A 8 12.465 5.541 5.750 1.00 0.00 O ATOM 110 CB SER A 8 13.071 6.583 3.188 1.00 0.00 C ATOM 111 OG SER A 8 13.345 6.167 1.857 1.00 0.00 O ATOM 0 H SER A 8 11.199 8.172 3.094 1.00 0.00 H new ATOM 0 HA SER A 8 11.397 5.183 3.127 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.162 7.666 3.269 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.799 6.150 3.874 1.00 0.00 H new ATOM 0 HG SER A 8 14.249 6.449 1.606 1.00 0.00 H new ATOM 117 N ASP A 9 10.416 6.324 5.649 1.00 0.00 N ATOM 118 CA ASP A 9 10.240 6.188 7.123 1.00 0.00 C ATOM 119 C ASP A 9 8.797 5.794 7.449 1.00 0.00 C ATOM 120 O ASP A 9 8.263 6.153 8.480 1.00 0.00 O ATOM 121 CB ASP A 9 10.559 7.572 7.689 1.00 0.00 C ATOM 122 CG ASP A 9 10.645 7.494 9.214 1.00 0.00 C ATOM 123 OD1 ASP A 9 10.195 6.501 9.763 1.00 0.00 O ATOM 124 OD2 ASP A 9 11.161 8.426 9.808 1.00 0.00 O ATOM 0 H ASP A 9 9.609 6.695 5.148 1.00 0.00 H new ATOM 0 HA ASP A 9 10.883 5.416 7.547 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.502 7.935 7.279 1.00 0.00 H new ATOM 0 HB3 ASP A 9 9.788 8.284 7.394 1.00 0.00 H new ATOM 129 N MET A 10 8.164 5.059 6.578 1.00 0.00 N ATOM 130 CA MET A 10 6.755 4.643 6.837 1.00 0.00 C ATOM 131 C MET A 10 6.454 3.321 6.124 1.00 0.00 C ATOM 132 O MET A 10 5.311 2.957 5.930 1.00 0.00 O ATOM 133 CB MET A 10 5.898 5.771 6.262 1.00 0.00 C ATOM 134 CG MET A 10 4.543 5.796 6.970 1.00 0.00 C ATOM 135 SD MET A 10 4.442 7.264 8.025 1.00 0.00 S ATOM 136 CE MET A 10 4.553 8.499 6.707 1.00 0.00 C ATOM 0 H MET A 10 8.560 4.728 5.698 1.00 0.00 H new ATOM 0 HA MET A 10 6.559 4.483 7.897 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.404 6.728 6.390 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.758 5.625 5.191 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.737 5.806 6.236 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.417 4.894 7.570 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.867 9.319 6.918 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.572 8.883 6.653 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.287 8.040 5.755 1.00 0.00 H new ATOM 146 N ASN A 11 7.470 2.602 5.732 1.00 0.00 N ATOM 147 CA ASN A 11 7.239 1.306 5.032 1.00 0.00 C ATOM 148 C ASN A 11 7.565 0.135 5.964 1.00 0.00 C ATOM 149 O ASN A 11 8.636 -0.434 5.911 1.00 0.00 O ATOM 150 CB ASN A 11 8.194 1.324 3.839 1.00 0.00 C ATOM 151 CG ASN A 11 7.685 2.318 2.793 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.902 3.193 3.103 1.00 0.00 O ATOM 153 ND2 ASN A 11 8.098 2.219 1.560 1.00 0.00 N ATOM 0 H ASN A 11 8.449 2.855 5.866 1.00 0.00 H new ATOM 0 HA ASN A 11 6.201 1.184 4.721 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.195 1.604 4.165 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.268 0.327 3.404 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.763 2.877 0.856 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.756 1.484 1.300 1.00 0.00 H new ATOM 160 N GLY A 12 6.646 -0.226 6.819 1.00 0.00 N ATOM 161 CA GLY A 12 6.902 -1.358 7.753 1.00 0.00 C ATOM 162 C GLY A 12 5.693 -2.297 7.768 1.00 0.00 C ATOM 163 O GLY A 12 5.647 -3.251 8.518 1.00 0.00 O ATOM 0 H GLY A 12 5.730 0.214 6.910 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.794 -1.903 7.444 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.092 -0.978 8.757 1.00 0.00 H new ATOM 167 N TYR A 13 4.715 -2.036 6.943 1.00 0.00 N ATOM 168 CA TYR A 13 3.513 -2.918 6.909 1.00 0.00 C ATOM 169 C TYR A 13 3.412 -3.617 5.553 1.00 0.00 C ATOM 170 O TYR A 13 3.368 -4.829 5.468 1.00 0.00 O ATOM 171 CB TYR A 13 2.323 -1.978 7.114 1.00 0.00 C ATOM 172 CG TYR A 13 1.045 -2.696 6.752 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.634 -3.808 7.496 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.271 -2.249 5.674 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.551 -4.474 7.163 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.916 -2.915 5.341 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.326 -4.027 6.085 1.00 0.00 C ATOM 178 OH TYR A 13 -2.494 -4.684 5.756 1.00 0.00 O ATOM 0 H TYR A 13 4.696 -1.251 6.292 1.00 0.00 H new ATOM 0 HA TYR A 13 3.552 -3.698 7.670 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.284 -1.645 8.151 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.439 -1.087 6.497 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.231 -4.152 8.327 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.589 -1.391 5.100 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.868 -5.332 7.737 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.514 -2.570 4.511 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.910 -4.245 4.985 1.00 0.00 H new ATOM 188 N CYS A 14 3.374 -2.864 4.489 1.00 0.00 N ATOM 189 CA CYS A 14 3.272 -3.486 3.139 1.00 0.00 C ATOM 190 C CYS A 14 4.658 -3.610 2.499 1.00 0.00 C ATOM 191 O CYS A 14 5.319 -2.629 2.223 1.00 0.00 O ATOM 192 CB CYS A 14 2.395 -2.536 2.327 1.00 0.00 C ATOM 193 SG CYS A 14 3.164 -0.899 2.277 1.00 0.00 S ATOM 0 H CYS A 14 3.409 -1.845 4.496 1.00 0.00 H new ATOM 0 HA CYS A 14 2.854 -4.491 3.185 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.265 -2.920 1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.402 -2.470 2.773 1.00 0.00 H new ATOM 0 HG CYS A 14 2.248 0.005 2.096 1.00 0.00 H new ATOM 198 N LEU A 15 5.095 -4.813 2.256 1.00 0.00 N ATOM 199 CA LEU A 15 6.433 -5.016 1.628 1.00 0.00 C ATOM 200 C LEU A 15 6.310 -4.979 0.102 1.00 0.00 C ATOM 201 O LEU A 15 7.150 -4.434 -0.586 1.00 0.00 O ATOM 202 CB LEU A 15 6.880 -6.409 2.081 1.00 0.00 C ATOM 203 CG LEU A 15 6.895 -6.495 3.607 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.708 -7.717 4.037 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.530 -5.231 4.193 1.00 0.00 C ATOM 0 H LEU A 15 4.582 -5.669 2.466 1.00 0.00 H new ATOM 0 HA LEU A 15 7.142 -4.241 1.918 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.207 -7.164 1.675 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.874 -6.624 1.689 1.00 0.00 H new ATOM 0 HG LEU A 15 5.872 -6.585 3.972 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.721 -7.781 5.125 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.255 -8.619 3.626 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.729 -7.623 3.667 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.538 -5.298 5.281 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.553 -5.135 3.828 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.952 -4.359 3.888 1.00 0.00 H new ATOM 217 N HIS A 16 5.274 -5.571 -0.432 1.00 0.00 N ATOM 218 CA HIS A 16 5.102 -5.590 -1.916 1.00 0.00 C ATOM 219 C HIS A 16 3.815 -4.859 -2.312 1.00 0.00 C ATOM 220 O HIS A 16 2.768 -5.458 -2.453 1.00 0.00 O ATOM 221 CB HIS A 16 5.010 -7.077 -2.282 1.00 0.00 C ATOM 222 CG HIS A 16 6.024 -7.849 -1.484 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.799 -8.203 -0.165 1.00 0.00 N ATOM 224 CD2 HIS A 16 7.280 -8.315 -1.789 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.892 -8.846 0.276 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.827 -8.946 -0.674 1.00 0.00 N ATOM 0 H HIS A 16 4.539 -6.043 0.095 1.00 0.00 H new ATOM 0 HA HIS A 16 5.921 -5.090 -2.434 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.007 -7.452 -2.078 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.190 -7.213 -3.348 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.768 -8.208 -2.746 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.002 -9.235 1.277 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.743 -9.389 -0.599 1.00 0.00 H new ATOM 234 N GLY A 17 3.888 -3.570 -2.494 1.00 0.00 N ATOM 235 CA GLY A 17 2.671 -2.803 -2.883 1.00 0.00 C ATOM 236 C GLY A 17 3.034 -1.329 -3.073 1.00 0.00 C ATOM 237 O GLY A 17 4.193 -0.964 -3.100 1.00 0.00 O ATOM 0 H GLY A 17 4.737 -3.014 -2.390 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.253 -3.207 -3.805 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.904 -2.903 -2.115 1.00 0.00 H new ATOM 241 N GLN A 18 2.053 -0.480 -3.205 1.00 0.00 N ATOM 242 CA GLN A 18 2.342 0.971 -3.395 1.00 0.00 C ATOM 243 C GLN A 18 2.012 1.750 -2.119 1.00 0.00 C ATOM 244 O GLN A 18 0.979 1.555 -1.511 1.00 0.00 O ATOM 245 CB GLN A 18 1.429 1.410 -4.541 1.00 0.00 C ATOM 246 CG GLN A 18 1.830 0.681 -5.825 1.00 0.00 C ATOM 247 CD GLN A 18 2.547 1.655 -6.761 1.00 0.00 C ATOM 248 OE1 GLN A 18 3.024 2.688 -6.332 1.00 0.00 O ATOM 249 NE2 GLN A 18 2.644 1.370 -8.030 1.00 0.00 N ATOM 0 H GLN A 18 1.064 -0.727 -3.190 1.00 0.00 H new ATOM 0 HA GLN A 18 3.393 1.156 -3.616 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.390 1.191 -4.296 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.502 2.488 -4.685 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.482 -0.161 -5.590 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.946 0.273 -6.315 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.244 0.504 -8.390 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.120 2.014 -8.662 1.00 0.00 H new ATOM 258 N CYS A 19 2.883 2.632 -1.710 1.00 0.00 N ATOM 259 CA CYS A 19 2.618 3.427 -0.476 1.00 0.00 C ATOM 260 C CYS A 19 1.921 4.741 -0.836 1.00 0.00 C ATOM 261 O CYS A 19 2.385 5.490 -1.672 1.00 0.00 O ATOM 262 CB CYS A 19 3.997 3.697 0.127 1.00 0.00 C ATOM 263 SG CYS A 19 3.979 3.282 1.889 1.00 0.00 S ATOM 0 H CYS A 19 3.767 2.837 -2.177 1.00 0.00 H new ATOM 0 HA CYS A 19 1.966 2.902 0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.753 3.105 -0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.266 4.745 -0.008 1.00 0.00 H new ATOM 0 HG CYS A 19 3.936 4.375 2.592 1.00 0.00 H new ATOM 268 N ILE A 20 0.806 5.023 -0.219 1.00 0.00 N ATOM 269 CA ILE A 20 0.080 6.286 -0.537 1.00 0.00 C ATOM 270 C ILE A 20 -0.642 6.818 0.706 1.00 0.00 C ATOM 271 O ILE A 20 -0.438 6.346 1.806 1.00 0.00 O ATOM 272 CB ILE A 20 -0.933 5.899 -1.613 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.714 4.665 -1.152 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.209 5.608 -2.932 1.00 0.00 C ATOM 275 CD1 ILE A 20 -0.935 3.381 -1.465 1.00 0.00 C ATOM 0 H ILE A 20 0.367 4.435 0.490 1.00 0.00 H new ATOM 0 HA ILE A 20 0.756 7.073 -0.871 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.628 6.723 -1.774 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.904 4.729 -0.081 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.685 4.637 -1.647 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.938 5.333 -3.694 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.334 6.497 -3.253 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.493 4.787 -2.788 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.508 2.517 -1.129 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.767 3.310 -2.540 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.025 3.403 -0.949 1.00 0.00 H new ATOM 287 N TYR A 21 -1.486 7.800 0.533 1.00 0.00 N ATOM 288 CA TYR A 21 -2.226 8.369 1.697 1.00 0.00 C ATOM 289 C TYR A 21 -3.629 8.802 1.256 1.00 0.00 C ATOM 290 O TYR A 21 -3.796 9.448 0.241 1.00 0.00 O ATOM 291 CB TYR A 21 -1.392 9.577 2.131 1.00 0.00 C ATOM 292 CG TYR A 21 -2.222 10.481 3.010 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.038 11.460 2.432 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.170 10.344 4.402 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.803 12.304 3.248 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.936 11.186 5.217 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.753 12.166 4.640 1.00 0.00 C ATOM 298 OH TYR A 21 -4.507 12.997 5.443 1.00 0.00 O ATOM 0 H TYR A 21 -1.695 8.234 -0.366 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.356 7.654 2.509 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.505 9.244 2.670 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.045 10.125 1.255 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.078 11.565 1.358 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.539 9.589 4.847 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.431 13.061 2.803 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.897 11.080 6.291 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.321 13.263 4.966 1.00 0.00 H new ATOM 308 N LEU A 22 -4.638 8.446 2.005 1.00 0.00 N ATOM 309 CA LEU A 22 -6.026 8.838 1.611 1.00 0.00 C ATOM 310 C LEU A 22 -6.371 10.229 2.152 1.00 0.00 C ATOM 311 O LEU A 22 -6.159 10.526 3.310 1.00 0.00 O ATOM 312 CB LEU A 22 -6.936 7.778 2.237 1.00 0.00 C ATOM 313 CG LEU A 22 -7.413 6.813 1.153 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.437 7.514 0.257 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.222 6.361 0.306 1.00 0.00 C ATOM 0 H LEU A 22 -4.565 7.905 2.867 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.141 8.887 0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.398 7.233 3.013 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.791 8.254 2.717 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.874 5.944 1.623 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.777 6.825 -0.516 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.288 7.833 0.858 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.976 8.384 -0.210 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.565 5.673 -0.466 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.758 7.229 -0.162 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.493 5.859 0.942 1.00 0.00 H new ATOM 327 N VAL A 23 -6.903 11.086 1.318 1.00 0.00 N ATOM 328 CA VAL A 23 -7.262 12.458 1.784 1.00 0.00 C ATOM 329 C VAL A 23 -8.706 12.497 2.295 1.00 0.00 C ATOM 330 O VAL A 23 -9.069 13.347 3.084 1.00 0.00 O ATOM 331 CB VAL A 23 -7.095 13.358 0.561 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.289 13.180 -0.380 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.016 14.816 1.021 1.00 0.00 C ATOM 0 H VAL A 23 -7.104 10.895 0.336 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.632 12.782 2.612 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.182 13.089 0.031 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.165 13.824 -1.251 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.346 12.140 -0.703 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.207 13.449 0.142 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.897 15.465 0.154 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.932 15.081 1.549 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.163 14.941 1.688 1.00 0.00 H new ATOM 343 N ASP A 24 -9.530 11.579 1.867 1.00 0.00 N ATOM 344 CA ASP A 24 -10.941 11.570 2.353 1.00 0.00 C ATOM 345 C ASP A 24 -10.977 10.967 3.758 1.00 0.00 C ATOM 346 O ASP A 24 -11.973 11.016 4.451 1.00 0.00 O ATOM 347 CB ASP A 24 -11.700 10.685 1.363 1.00 0.00 C ATOM 348 CG ASP A 24 -11.320 11.073 -0.067 1.00 0.00 C ATOM 349 OD1 ASP A 24 -11.334 12.256 -0.363 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.020 10.179 -0.842 1.00 0.00 O ATOM 0 H ASP A 24 -9.290 10.840 1.207 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.380 12.566 2.409 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.463 9.636 1.541 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.774 10.798 1.508 1.00 0.00 H new ATOM 355 N MET A 25 -9.874 10.415 4.180 1.00 0.00 N ATOM 356 CA MET A 25 -9.782 9.815 5.535 1.00 0.00 C ATOM 357 C MET A 25 -8.311 9.786 5.941 1.00 0.00 C ATOM 358 O MET A 25 -7.692 8.742 5.972 1.00 0.00 O ATOM 359 CB MET A 25 -10.337 8.399 5.390 1.00 0.00 C ATOM 360 CG MET A 25 -11.202 8.063 6.605 1.00 0.00 C ATOM 361 SD MET A 25 -12.845 7.542 6.050 1.00 0.00 S ATOM 362 CE MET A 25 -12.532 5.760 6.059 1.00 0.00 C ATOM 0 H MET A 25 -9.017 10.355 3.630 1.00 0.00 H new ATOM 0 HA MET A 25 -10.333 10.370 6.294 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.927 8.320 4.477 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.519 7.684 5.304 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.735 7.270 7.189 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.285 8.932 7.257 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.431 5.231 5.743 1.00 0.00 H new ATOM 0 HE2 MET A 25 -11.716 5.530 5.374 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.260 5.443 7.066 1.00 0.00 H new ATOM 372 N SER A 26 -7.751 10.939 6.218 1.00 0.00 N ATOM 373 CA SER A 26 -6.305 11.035 6.595 1.00 0.00 C ATOM 374 C SER A 26 -5.828 9.759 7.289 1.00 0.00 C ATOM 375 O SER A 26 -5.895 9.625 8.495 1.00 0.00 O ATOM 376 CB SER A 26 -6.223 12.231 7.539 1.00 0.00 C ATOM 377 OG SER A 26 -7.155 12.061 8.598 1.00 0.00 O ATOM 0 H SER A 26 -8.243 11.832 6.198 1.00 0.00 H new ATOM 0 HA SER A 26 -5.666 11.157 5.721 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.214 12.324 7.940 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.436 13.152 6.996 1.00 0.00 H new ATOM 0 HG SER A 26 -6.989 11.205 9.045 1.00 0.00 H new ATOM 383 N GLN A 27 -5.349 8.822 6.520 1.00 0.00 N ATOM 384 CA GLN A 27 -4.861 7.541 7.098 1.00 0.00 C ATOM 385 C GLN A 27 -3.875 6.885 6.128 1.00 0.00 C ATOM 386 O GLN A 27 -3.991 7.022 4.925 1.00 0.00 O ATOM 387 CB GLN A 27 -6.115 6.679 7.265 1.00 0.00 C ATOM 388 CG GLN A 27 -5.710 5.213 7.439 1.00 0.00 C ATOM 389 CD GLN A 27 -6.341 4.657 8.717 1.00 0.00 C ATOM 390 OE1 GLN A 27 -7.343 3.972 8.664 1.00 0.00 O ATOM 391 NE2 GLN A 27 -5.791 4.923 9.870 1.00 0.00 N ATOM 0 H GLN A 27 -5.274 8.891 5.505 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.339 7.676 8.045 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.687 7.014 8.130 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.762 6.787 6.394 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.035 4.630 6.577 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.625 5.128 7.490 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.950 5.498 9.913 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.202 4.556 10.728 1.00 0.00 H new ATOM 400 N ASN A 28 -2.905 6.182 6.639 1.00 0.00 N ATOM 401 CA ASN A 28 -1.912 5.526 5.744 1.00 0.00 C ATOM 402 C ASN A 28 -2.594 4.468 4.874 1.00 0.00 C ATOM 403 O ASN A 28 -3.217 3.548 5.368 1.00 0.00 O ATOM 404 CB ASN A 28 -0.897 4.877 6.685 1.00 0.00 C ATOM 405 CG ASN A 28 0.132 5.920 7.124 1.00 0.00 C ATOM 406 OD1 ASN A 28 -0.219 6.933 7.696 1.00 0.00 O ATOM 407 ND2 ASN A 28 1.396 5.714 6.878 1.00 0.00 N ATOM 0 H ASN A 28 -2.756 6.033 7.637 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.441 6.235 5.063 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.405 4.463 7.556 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.398 4.048 6.183 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.091 6.403 7.166 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.690 4.863 6.398 1.00 0.00 H new ATOM 414 N TYR A 29 -2.478 4.592 3.582 1.00 0.00 N ATOM 415 CA TYR A 29 -3.113 3.597 2.673 1.00 0.00 C ATOM 416 C TYR A 29 -2.030 2.792 1.949 1.00 0.00 C ATOM 417 O TYR A 29 -1.092 3.345 1.411 1.00 0.00 O ATOM 418 CB TYR A 29 -3.921 4.434 1.685 1.00 0.00 C ATOM 419 CG TYR A 29 -4.675 3.525 0.744 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.979 2.740 -0.186 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.073 3.470 0.798 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.682 1.902 -1.058 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.775 2.632 -0.075 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.080 1.847 -1.004 1.00 0.00 C ATOM 425 OH TYR A 29 -6.772 1.020 -1.864 1.00 0.00 O ATOM 0 H TYR A 29 -1.969 5.342 3.114 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.740 2.880 3.203 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.619 5.076 2.223 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.257 5.088 1.120 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.901 2.782 -0.229 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.610 4.075 1.514 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.146 1.297 -1.774 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.853 2.590 -0.033 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.734 1.101 -1.693 1.00 0.00 H new ATOM 435 N CYS A 30 -2.143 1.492 1.940 1.00 0.00 N ATOM 436 CA CYS A 30 -1.107 0.664 1.258 1.00 0.00 C ATOM 437 C CYS A 30 -1.763 -0.372 0.339 1.00 0.00 C ATOM 438 O CYS A 30 -2.406 -1.298 0.792 1.00 0.00 O ATOM 439 CB CYS A 30 -0.350 -0.028 2.391 1.00 0.00 C ATOM 440 SG CYS A 30 0.999 1.038 2.955 1.00 0.00 S ATOM 0 H CYS A 30 -2.904 0.969 2.373 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.449 1.265 0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.028 -0.243 3.217 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.047 -0.983 2.047 1.00 0.00 H new ATOM 0 HG CYS A 30 1.948 0.307 3.459 1.00 0.00 H new ATOM 445 N ARG A 31 -1.600 -0.226 -0.947 1.00 0.00 N ATOM 446 CA ARG A 31 -2.210 -1.208 -1.892 1.00 0.00 C ATOM 447 C ARG A 31 -1.284 -2.415 -2.064 1.00 0.00 C ATOM 448 O ARG A 31 -0.090 -2.274 -2.241 1.00 0.00 O ATOM 449 CB ARG A 31 -2.361 -0.453 -3.216 1.00 0.00 C ATOM 450 CG ARG A 31 -2.582 -1.449 -4.357 1.00 0.00 C ATOM 451 CD ARG A 31 -3.865 -2.240 -4.106 1.00 0.00 C ATOM 452 NE ARG A 31 -4.963 -1.243 -4.245 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.603 -1.132 -5.376 1.00 0.00 C ATOM 454 NH1 ARG A 31 -6.253 -2.155 -5.860 1.00 0.00 N ATOM 455 NH2 ARG A 31 -5.595 0.001 -6.023 1.00 0.00 N ATOM 0 H ARG A 31 -1.072 0.529 -1.385 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.167 -1.587 -1.532 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.201 0.239 -3.157 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.469 0.144 -3.409 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.649 -0.920 -5.307 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.733 -2.128 -4.430 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.975 -3.052 -4.825 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.864 -2.691 -3.113 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.214 -0.647 -3.456 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.260 -3.041 -5.354 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.754 -2.069 -6.744 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.088 0.801 -5.644 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.096 0.087 -6.907 1.00 0.00 H new ATOM 469 N CYS A 32 -1.825 -3.600 -2.014 1.00 0.00 N ATOM 470 CA CYS A 32 -0.972 -4.817 -2.177 1.00 0.00 C ATOM 471 C CYS A 32 -0.678 -5.057 -3.658 1.00 0.00 C ATOM 472 O CYS A 32 -1.333 -4.515 -4.526 1.00 0.00 O ATOM 473 CB CYS A 32 -1.788 -5.984 -1.607 1.00 0.00 C ATOM 474 SG CYS A 32 -0.675 -7.354 -1.202 1.00 0.00 S ATOM 0 H CYS A 32 -2.818 -3.781 -1.868 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.016 -4.708 -1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.328 -5.664 -0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.534 -6.309 -2.332 1.00 0.00 H new ATOM 0 HG CYS A 32 0.297 -6.918 -0.458 1.00 0.00 H new ATOM 479 N GLU A 33 0.296 -5.872 -3.954 1.00 0.00 N ATOM 480 CA GLU A 33 0.618 -6.150 -5.378 1.00 0.00 C ATOM 481 C GLU A 33 -0.371 -7.173 -5.934 1.00 0.00 C ATOM 482 O GLU A 33 -0.363 -8.329 -5.561 1.00 0.00 O ATOM 483 CB GLU A 33 2.033 -6.722 -5.363 1.00 0.00 C ATOM 484 CG GLU A 33 2.312 -7.434 -6.688 1.00 0.00 C ATOM 485 CD GLU A 33 3.822 -7.584 -6.879 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.445 -8.223 -6.046 1.00 0.00 O ATOM 487 OE2 GLU A 33 4.330 -7.059 -7.857 1.00 0.00 O ATOM 0 H GLU A 33 0.881 -6.356 -3.272 1.00 0.00 H new ATOM 0 HA GLU A 33 0.553 -5.261 -6.005 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.758 -5.923 -5.208 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.146 -7.419 -4.533 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.835 -8.414 -6.694 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.885 -6.867 -7.515 1.00 0.00 H new ATOM 494 N VAL A 34 -1.226 -6.750 -6.819 1.00 0.00 N ATOM 495 CA VAL A 34 -2.223 -7.695 -7.399 1.00 0.00 C ATOM 496 C VAL A 34 -1.541 -9.023 -7.735 1.00 0.00 C ATOM 497 O VAL A 34 -0.936 -9.177 -8.777 1.00 0.00 O ATOM 498 CB VAL A 34 -2.738 -7.012 -8.667 1.00 0.00 C ATOM 499 CG1 VAL A 34 -3.872 -7.845 -9.264 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.269 -5.618 -8.324 1.00 0.00 C ATOM 0 H VAL A 34 -1.280 -5.793 -7.167 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.037 -7.917 -6.709 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.923 -6.924 -9.385 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.242 -7.361 -10.168 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.502 -8.840 -9.510 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.682 -7.928 -8.540 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.635 -5.135 -9.230 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.084 -5.706 -7.605 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.467 -5.019 -7.892 1.00 0.00 H new ATOM 510 N GLY A 35 -1.629 -9.983 -6.855 1.00 0.00 N ATOM 511 CA GLY A 35 -0.982 -11.299 -7.118 1.00 0.00 C ATOM 512 C GLY A 35 -0.598 -11.963 -5.793 1.00 0.00 C ATOM 513 O GLY A 35 -0.306 -13.141 -5.741 1.00 0.00 O ATOM 0 H GLY A 35 -2.122 -9.912 -5.965 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.662 -11.944 -7.675 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.095 -11.161 -7.737 1.00 0.00 H new ATOM 517 N TYR A 36 -0.598 -11.219 -4.718 1.00 0.00 N ATOM 518 CA TYR A 36 -0.235 -11.817 -3.400 1.00 0.00 C ATOM 519 C TYR A 36 -1.426 -12.593 -2.837 1.00 0.00 C ATOM 520 O TYR A 36 -2.463 -12.687 -3.462 1.00 0.00 O ATOM 521 CB TYR A 36 0.114 -10.623 -2.506 1.00 0.00 C ATOM 522 CG TYR A 36 1.614 -10.545 -2.346 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.394 -9.915 -3.325 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.228 -11.116 -1.224 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.785 -9.855 -3.182 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.619 -11.058 -1.085 1.00 0.00 C ATOM 527 CZ TYR A 36 4.396 -10.429 -2.061 1.00 0.00 C ATOM 528 OH TYR A 36 5.768 -10.377 -1.923 1.00 0.00 O ATOM 0 H TYR A 36 -0.833 -10.227 -4.696 1.00 0.00 H new ATOM 0 HA TYR A 36 0.595 -12.520 -3.472 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.265 -9.701 -2.946 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.363 -10.731 -1.532 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.921 -9.475 -4.191 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.629 -11.600 -0.467 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.386 -9.367 -3.935 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.093 -11.500 -0.221 1.00 0.00 H new ATOM 0 HH TYR A 36 6.111 -11.273 -1.721 1.00 0.00 H new ATOM 538 N THR A 37 -1.292 -13.156 -1.667 1.00 0.00 N ATOM 539 CA THR A 37 -2.442 -13.930 -1.093 1.00 0.00 C ATOM 540 C THR A 37 -3.109 -13.146 0.039 1.00 0.00 C ATOM 541 O THR A 37 -4.292 -12.873 -0.001 1.00 0.00 O ATOM 542 CB THR A 37 -1.877 -15.262 -0.561 1.00 0.00 C ATOM 543 OG1 THR A 37 -2.535 -15.591 0.655 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.369 -15.169 -0.305 1.00 0.00 C ATOM 0 H THR A 37 -0.453 -13.118 -1.088 1.00 0.00 H new ATOM 0 HA THR A 37 -3.199 -14.108 -1.856 1.00 0.00 H new ATOM 0 HB THR A 37 -2.049 -16.032 -1.313 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.182 -16.438 0.999 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.004 -16.125 0.069 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.144 -14.924 -1.235 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.173 -14.392 0.433 1.00 0.00 H new ATOM 552 N GLY A 38 -2.370 -12.787 1.048 1.00 0.00 N ATOM 553 CA GLY A 38 -2.977 -12.027 2.177 1.00 0.00 C ATOM 554 C GLY A 38 -2.981 -10.534 1.850 1.00 0.00 C ATOM 555 O GLY A 38 -2.150 -10.048 1.107 1.00 0.00 O ATOM 0 H GLY A 38 -1.374 -12.985 1.142 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.995 -12.373 2.355 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.415 -12.207 3.093 1.00 0.00 H new ATOM 559 N VAL A 39 -3.904 -9.798 2.407 1.00 0.00 N ATOM 560 CA VAL A 39 -3.953 -8.331 2.135 1.00 0.00 C ATOM 561 C VAL A 39 -2.855 -7.616 2.926 1.00 0.00 C ATOM 562 O VAL A 39 -2.730 -6.409 2.883 1.00 0.00 O ATOM 563 CB VAL A 39 -5.335 -7.886 2.612 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.387 -6.357 2.668 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.399 -8.394 1.637 1.00 0.00 C ATOM 0 H VAL A 39 -4.626 -10.147 3.038 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.793 -8.097 1.082 1.00 0.00 H new ATOM 0 HB VAL A 39 -5.525 -8.294 3.605 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.372 -6.039 3.008 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.629 -5.992 3.361 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.197 -5.950 1.675 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.385 -8.077 1.977 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.208 -7.985 0.645 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.363 -9.483 1.594 1.00 0.00 H new ATOM 575 N ARG A 40 -2.054 -8.357 3.645 1.00 0.00 N ATOM 576 CA ARG A 40 -0.958 -7.726 4.436 1.00 0.00 C ATOM 577 C ARG A 40 0.230 -7.417 3.524 1.00 0.00 C ATOM 578 O ARG A 40 1.156 -6.727 3.903 1.00 0.00 O ATOM 579 CB ARG A 40 -0.587 -8.754 5.506 1.00 0.00 C ATOM 580 CG ARG A 40 0.347 -8.108 6.537 1.00 0.00 C ATOM 581 CD ARG A 40 1.811 -8.421 6.208 1.00 0.00 C ATOM 582 NE ARG A 40 1.824 -9.850 5.799 1.00 0.00 N ATOM 583 CZ ARG A 40 2.089 -10.784 6.674 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.069 -10.509 7.951 1.00 0.00 N ATOM 585 NH2 ARG A 40 2.365 -11.996 6.275 1.00 0.00 N ATOM 0 H ARG A 40 -2.112 -9.373 3.718 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.259 -6.781 4.888 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.487 -9.124 5.997 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.099 -9.613 5.046 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.194 -7.029 6.549 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.106 -8.475 7.535 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.180 -7.779 5.408 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.453 -8.253 7.073 1.00 0.00 H new ATOM 0 HE ARG A 40 1.625 -10.103 4.831 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.846 -9.565 8.266 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.276 -11.239 8.633 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.374 -12.215 5.279 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.572 -12.724 6.959 1.00 0.00 H new ATOM 599 N CYS A 41 0.199 -7.909 2.316 1.00 0.00 N ATOM 600 CA CYS A 41 1.316 -7.629 1.368 1.00 0.00 C ATOM 601 C CYS A 41 2.639 -8.153 1.930 1.00 0.00 C ATOM 602 O CYS A 41 3.524 -7.391 2.259 1.00 0.00 O ATOM 603 CB CYS A 41 1.362 -6.105 1.250 1.00 0.00 C ATOM 604 SG CYS A 41 -0.312 -5.446 1.038 1.00 0.00 S ATOM 0 H CYS A 41 -0.550 -8.492 1.944 1.00 0.00 H new ATOM 0 HA CYS A 41 1.164 -8.115 0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.819 -5.677 2.142 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.985 -5.817 0.403 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.079 -6.365 0.532 1.00 0.00 H new ATOM 609 N GLU A 42 2.783 -9.441 2.049 1.00 0.00 N ATOM 610 CA GLU A 42 4.062 -9.986 2.599 1.00 0.00 C ATOM 611 C GLU A 42 4.356 -11.400 2.076 1.00 0.00 C ATOM 612 O GLU A 42 5.500 -11.796 1.979 1.00 0.00 O ATOM 613 CB GLU A 42 3.858 -10.017 4.110 1.00 0.00 C ATOM 614 CG GLU A 42 5.214 -10.140 4.808 1.00 0.00 C ATOM 615 CD GLU A 42 5.293 -11.483 5.537 1.00 0.00 C ATOM 616 OE1 GLU A 42 4.769 -12.451 5.012 1.00 0.00 O ATOM 617 OE2 GLU A 42 5.876 -11.519 6.608 1.00 0.00 O ATOM 0 H GLU A 42 2.082 -10.137 1.794 1.00 0.00 H new ATOM 0 HA GLU A 42 4.911 -9.372 2.298 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.350 -9.110 4.437 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.219 -10.857 4.384 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.019 -10.063 4.077 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.346 -9.322 5.516 1.00 0.00 H new ATOM 624 N HIS A 43 3.353 -12.173 1.741 1.00 0.00 N ATOM 625 CA HIS A 43 3.638 -13.550 1.241 1.00 0.00 C ATOM 626 C HIS A 43 3.041 -13.781 -0.155 1.00 0.00 C ATOM 627 O HIS A 43 1.845 -13.671 -0.377 1.00 0.00 O ATOM 628 CB HIS A 43 3.038 -14.512 2.276 1.00 0.00 C ATOM 629 CG HIS A 43 1.589 -14.194 2.536 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.579 -15.103 2.262 1.00 0.00 N ATOM 631 CD2 HIS A 43 0.966 -13.095 3.075 1.00 0.00 C ATOM 632 CE1 HIS A 43 -0.585 -14.541 2.635 1.00 0.00 C ATOM 633 NE2 HIS A 43 -0.407 -13.317 3.136 1.00 0.00 N ATOM 0 H HIS A 43 2.367 -11.916 1.791 1.00 0.00 H new ATOM 0 HA HIS A 43 4.710 -13.711 1.130 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.130 -15.538 1.920 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.601 -14.446 3.207 1.00 0.00 H new ATOM 0 HD1 HIS A 43 0.697 -16.030 1.852 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.466 -12.195 3.402 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.547 -15.022 2.540 1.00 0.00 H new ATOM 641 N PHE A 44 3.893 -14.107 -1.094 1.00 0.00 N ATOM 642 CA PHE A 44 3.449 -14.365 -2.496 1.00 0.00 C ATOM 643 C PHE A 44 2.877 -15.784 -2.609 1.00 0.00 C ATOM 644 O PHE A 44 3.594 -16.759 -2.516 1.00 0.00 O ATOM 645 CB PHE A 44 4.738 -14.234 -3.313 1.00 0.00 C ATOM 646 CG PHE A 44 4.438 -14.171 -4.794 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.678 -13.117 -5.316 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.939 -15.159 -5.649 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.421 -13.052 -6.691 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.680 -15.096 -7.023 1.00 0.00 C ATOM 651 CZ PHE A 44 3.921 -14.042 -7.544 1.00 0.00 C ATOM 0 H PHE A 44 4.897 -14.207 -0.944 1.00 0.00 H new ATOM 0 HA PHE A 44 2.667 -13.685 -2.835 1.00 0.00 H new ATOM 0 HB2 PHE A 44 5.276 -13.336 -3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.391 -15.082 -3.107 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.290 -12.354 -4.658 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.527 -15.972 -5.248 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.837 -12.238 -7.093 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.066 -15.861 -7.681 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.721 -13.993 -8.604 1.00 0.00 H new ATOM 661 N PHE A 45 1.591 -15.908 -2.804 1.00 0.00 N ATOM 662 CA PHE A 45 0.982 -17.267 -2.915 1.00 0.00 C ATOM 663 C PHE A 45 1.313 -17.879 -4.282 1.00 0.00 C ATOM 664 O PHE A 45 1.149 -19.063 -4.501 1.00 0.00 O ATOM 665 CB PHE A 45 -0.532 -17.032 -2.727 1.00 0.00 C ATOM 666 CG PHE A 45 -1.321 -17.503 -3.932 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.654 -18.857 -4.067 1.00 0.00 C ATOM 668 CD2 PHE A 45 -1.721 -16.583 -4.909 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.386 -19.289 -5.180 1.00 0.00 C ATOM 670 CE2 PHE A 45 -2.453 -17.016 -6.020 1.00 0.00 C ATOM 671 CZ PHE A 45 -2.786 -18.369 -6.157 1.00 0.00 C ATOM 0 H PHE A 45 0.937 -15.130 -2.891 1.00 0.00 H new ATOM 0 HA PHE A 45 1.362 -17.972 -2.176 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -0.875 -17.560 -1.837 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.719 -15.971 -2.561 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.347 -19.567 -3.314 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.464 -15.539 -4.805 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.642 -20.333 -5.285 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -2.762 -16.306 -6.773 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.351 -18.703 -7.015 1.00 0.00 H new ATOM 681 N LEU A 46 1.772 -17.077 -5.200 1.00 0.00 N ATOM 682 CA LEU A 46 2.109 -17.605 -6.553 1.00 0.00 C ATOM 683 C LEU A 46 3.595 -17.968 -6.626 1.00 0.00 C ATOM 684 O LEU A 46 4.096 -18.108 -7.730 1.00 0.00 O ATOM 685 CB LEU A 46 1.787 -16.457 -7.509 1.00 0.00 C ATOM 686 CG LEU A 46 0.271 -16.289 -7.613 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.067 -14.806 -7.773 1.00 0.00 C ATOM 688 CD2 LEU A 46 -0.245 -17.064 -8.827 1.00 0.00 C ATOM 689 OXT LEU A 46 4.204 -18.101 -5.578 1.00 0.00 O ATOM 0 H LEU A 46 1.929 -16.077 -5.073 1.00 0.00 H new ATOM 0 HA LEU A 46 1.553 -18.510 -6.797 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.242 -15.533 -7.151 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.209 -16.660 -8.493 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.201 -16.674 -6.709 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.148 -14.685 -7.847 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.301 -14.254 -6.909 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.404 -14.421 -8.677 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.326 -16.945 -8.902 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.226 -16.679 -9.731 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.003 -18.121 -8.714 1.00 0.00 H new TER 701 LEU A 46