USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 326 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 3 HIS : no HE2:sc=-0.00476 K(o=-1.8,f=-4.7) USER MOD Set 1.2: A 32 TYR OH : rot 130:sc= 0 USER MOD Set 1.3: A 45 HIS : no HE2:sc= -1.77! C(o=-1.8!,f=-7.5!) USER MOD Set 2.1: A 36 SER OG : rot -68:sc= 0.0655 USER MOD Set 2.2: A 37 HIS : no HD1:sc= 0.0567 X(o=0.12,f=0) USER MOD Set 3.1: A 18 LYS NZ :NH3+ 144:sc= 1.31 (180deg=-0.0476) USER MOD Set 3.2: A 21 ASN : amide:sc= -0.0264 X(o=1,f=0.86) USER MOD Set 3.3: A 22 HIS : no HE2:sc= -0.28 K(o=1,f=-4.9!) USER MOD Set 4.1: A 7 HIS : no HD1:sc= 0 X(o=0,f=0.04) USER MOD Set 4.2: A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -118:sc= 0.625 (180deg=-0.343) USER MOD Single : A 6 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00363) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0649) USER MOD Single : A 10 SER OG : rot 42:sc= 0.323 USER MOD Single : A 12 ASN : amide:sc= -0.501 K(o=-0.5,f=-3.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -1.6 X(o=-1.6,f=-1.5) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -170:sc= -0.0366 (180deg=-0.181) USER MOD Single : A 31 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000949) USER MOD Single : A 34 SER OG : rot 71:sc= -0.697 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 176:sc= 0.327 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -13.579 -12.665 4.388 1.00 0.00 N ATOM 2 CA ALA A 1 -12.709 -11.549 4.739 1.00 0.00 C ATOM 3 C ALA A 1 -11.332 -11.758 4.147 1.00 0.00 C ATOM 4 O ALA A 1 -10.485 -12.447 4.734 1.00 0.00 O ATOM 5 CB ALA A 1 -12.606 -11.396 6.251 1.00 0.00 C ATOM 0 H1 ALA A 1 -14.522 -12.513 4.799 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.659 -12.731 3.353 1.00 0.00 H new ATOM 0 H3 ALA A 1 -13.178 -13.549 4.761 1.00 0.00 H new ATOM 0 HA ALA A 1 -13.142 -10.636 4.329 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -11.952 -10.557 6.488 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -13.597 -11.212 6.666 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -12.196 -12.309 6.682 1.00 0.00 H new ATOM 11 N LYS A 2 -11.091 -11.198 3.004 1.00 0.00 N ATOM 12 CA LYS A 2 -9.822 -11.386 2.364 1.00 0.00 C ATOM 13 C LYS A 2 -9.222 -10.063 1.987 1.00 0.00 C ATOM 14 O LYS A 2 -9.693 -9.399 1.071 1.00 0.00 O ATOM 15 CB LYS A 2 -9.947 -12.270 1.112 1.00 0.00 C ATOM 16 CG LYS A 2 -8.611 -12.629 0.465 1.00 0.00 C ATOM 17 CD LYS A 2 -7.796 -13.535 1.375 1.00 0.00 C ATOM 18 CE LYS A 2 -6.409 -13.811 0.822 1.00 0.00 C ATOM 19 NZ LYS A 2 -5.571 -12.595 0.762 1.00 0.00 N ATOM 0 H LYS A 2 -11.750 -10.609 2.495 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.169 -11.890 3.077 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.467 -13.190 1.380 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.567 -11.756 0.378 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.786 -13.127 -0.489 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.049 -11.720 0.252 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.707 -13.073 2.358 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.324 -14.478 1.512 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.916 -14.558 1.444 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.498 -14.237 -0.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.315 -12.398 -0.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.101 -11.789 1.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.706 -12.741 1.321 1.00 0.00 H new ATOM 33 N HIS A 3 -8.225 -9.659 2.706 1.00 0.00 N ATOM 34 CA HIS A 3 -7.503 -8.482 2.351 1.00 0.00 C ATOM 35 C HIS A 3 -6.544 -8.794 1.246 1.00 0.00 C ATOM 36 O HIS A 3 -5.903 -9.843 1.234 1.00 0.00 O ATOM 37 CB HIS A 3 -6.809 -7.824 3.542 1.00 0.00 C ATOM 38 CG HIS A 3 -7.748 -7.052 4.406 1.00 0.00 C ATOM 39 ND1 HIS A 3 -7.964 -7.296 5.741 1.00 0.00 N ATOM 40 CD2 HIS A 3 -8.522 -5.988 4.090 1.00 0.00 C ATOM 41 CE1 HIS A 3 -8.842 -6.394 6.192 1.00 0.00 C ATOM 42 NE2 HIS A 3 -9.215 -5.572 5.220 1.00 0.00 N ATOM 0 H HIS A 3 -7.891 -10.130 3.547 1.00 0.00 H new ATOM 0 HA HIS A 3 -8.223 -7.744 1.996 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -6.320 -8.592 4.141 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -6.027 -7.158 3.178 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -7.530 -8.036 6.292 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -8.590 -5.533 3.113 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -9.199 -6.342 7.210 1.00 0.00 H new ATOM 50 N CYS A 4 -6.485 -7.927 0.309 1.00 0.00 N ATOM 51 CA CYS A 4 -5.672 -8.123 -0.841 1.00 0.00 C ATOM 52 C CYS A 4 -4.645 -7.027 -0.950 1.00 0.00 C ATOM 53 O CYS A 4 -4.965 -5.881 -1.271 1.00 0.00 O ATOM 54 CB CYS A 4 -6.559 -8.237 -2.080 1.00 0.00 C ATOM 55 SG CYS A 4 -7.615 -9.718 -2.056 1.00 0.00 S ATOM 0 H CYS A 4 -7.004 -7.049 0.313 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.117 -9.057 -0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.187 -7.349 -2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.931 -8.259 -2.970 1.00 0.00 H new ATOM 60 N GLY A 5 -3.427 -7.373 -0.611 1.00 0.00 N ATOM 61 CA GLY A 5 -2.347 -6.440 -0.628 1.00 0.00 C ATOM 62 C GLY A 5 -1.808 -6.253 -2.008 1.00 0.00 C ATOM 63 O GLY A 5 -1.571 -7.230 -2.727 1.00 0.00 O ATOM 0 H GLY A 5 -3.165 -8.314 -0.316 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.687 -5.481 -0.236 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.552 -6.790 0.030 1.00 0.00 H new ATOM 67 N LYS A 6 -1.671 -5.026 -2.398 1.00 0.00 N ATOM 68 CA LYS A 6 -1.132 -4.683 -3.678 1.00 0.00 C ATOM 69 C LYS A 6 0.330 -4.983 -3.706 1.00 0.00 C ATOM 70 O LYS A 6 1.099 -4.475 -2.874 1.00 0.00 O ATOM 71 CB LYS A 6 -1.376 -3.216 -3.979 1.00 0.00 C ATOM 72 CG LYS A 6 -0.970 -2.760 -5.377 1.00 0.00 C ATOM 73 CD LYS A 6 -1.391 -1.312 -5.646 1.00 0.00 C ATOM 74 CE LYS A 6 -0.581 -0.273 -4.853 1.00 0.00 C ATOM 75 NZ LYS A 6 0.829 -0.173 -5.304 1.00 0.00 N ATOM 0 H LYS A 6 -1.934 -4.221 -1.829 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.631 -5.277 -4.443 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.436 -3.005 -3.840 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.833 -2.617 -3.248 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.110 -2.852 -5.490 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.425 -3.415 -6.120 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.286 -1.105 -6.711 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.447 -1.199 -5.402 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.058 0.702 -4.949 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.601 -0.535 -3.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.317 0.565 -4.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.306 -1.085 -5.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.854 0.071 -6.315 1.00 0.00 H new ATOM 89 N HIS A 7 0.702 -5.788 -4.631 1.00 0.00 N ATOM 90 CA HIS A 7 2.070 -6.164 -4.802 1.00 0.00 C ATOM 91 C HIS A 7 2.768 -5.036 -5.536 1.00 0.00 C ATOM 92 O HIS A 7 2.220 -4.485 -6.511 1.00 0.00 O ATOM 93 CB HIS A 7 2.163 -7.485 -5.573 1.00 0.00 C ATOM 94 CG HIS A 7 3.550 -8.031 -5.712 1.00 0.00 C ATOM 95 ND1 HIS A 7 4.197 -8.182 -6.915 1.00 0.00 N ATOM 96 CD2 HIS A 7 4.402 -8.496 -4.767 1.00 0.00 C ATOM 97 CE1 HIS A 7 5.389 -8.721 -6.678 1.00 0.00 C ATOM 98 NE2 HIS A 7 5.568 -8.931 -5.388 1.00 0.00 N ATOM 0 H HIS A 7 0.063 -6.214 -5.303 1.00 0.00 H new ATOM 0 HA HIS A 7 2.554 -6.325 -3.839 1.00 0.00 H new ATOM 0 HB2 HIS A 7 1.543 -8.228 -5.071 1.00 0.00 H new ATOM 0 HB3 HIS A 7 1.743 -7.340 -6.568 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.208 -8.524 -3.705 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.116 -8.956 -7.442 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.392 -9.330 -4.938 1.00 0.00 H new ATOM 106 N SER A 8 3.919 -4.660 -5.051 1.00 0.00 N ATOM 107 CA SER A 8 4.645 -3.556 -5.593 1.00 0.00 C ATOM 108 C SER A 8 5.251 -3.884 -6.957 1.00 0.00 C ATOM 109 O SER A 8 6.251 -4.603 -7.054 1.00 0.00 O ATOM 110 CB SER A 8 5.733 -3.133 -4.606 1.00 0.00 C ATOM 111 OG SER A 8 5.167 -2.885 -3.324 1.00 0.00 O ATOM 0 H SER A 8 4.379 -5.117 -4.263 1.00 0.00 H new ATOM 0 HA SER A 8 3.949 -2.731 -5.747 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.490 -3.914 -4.532 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.235 -2.236 -4.969 1.00 0.00 H new ATOM 0 HG SER A 8 5.874 -2.616 -2.701 1.00 0.00 H new ATOM 117 N LYS A 9 4.606 -3.412 -8.017 1.00 0.00 N ATOM 118 CA LYS A 9 5.189 -3.526 -9.334 1.00 0.00 C ATOM 119 C LYS A 9 6.243 -2.450 -9.469 1.00 0.00 C ATOM 120 O LYS A 9 7.197 -2.569 -10.238 1.00 0.00 O ATOM 121 CB LYS A 9 4.146 -3.476 -10.476 1.00 0.00 C ATOM 122 CG LYS A 9 3.287 -2.223 -10.572 1.00 0.00 C ATOM 123 CD LYS A 9 2.374 -2.295 -11.797 1.00 0.00 C ATOM 124 CE LYS A 9 1.424 -1.101 -11.903 1.00 0.00 C ATOM 125 NZ LYS A 9 0.449 -1.047 -10.785 1.00 0.00 N ATOM 0 H LYS A 9 3.695 -2.955 -7.986 1.00 0.00 H new ATOM 0 HA LYS A 9 5.645 -4.511 -9.435 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.673 -3.599 -11.422 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.483 -4.334 -10.367 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.686 -2.116 -9.669 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.925 -1.341 -10.637 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.986 -2.347 -12.697 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.790 -3.215 -11.755 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.005 -0.179 -11.918 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.884 -1.153 -12.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.234 -0.282 -10.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.056 -1.954 -10.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.953 -0.867 -9.893 1.00 0.00 H new ATOM 139 N SER A 10 6.066 -1.408 -8.692 1.00 0.00 N ATOM 140 CA SER A 10 7.028 -0.383 -8.564 1.00 0.00 C ATOM 141 C SER A 10 8.055 -0.847 -7.524 1.00 0.00 C ATOM 142 O SER A 10 7.859 -0.676 -6.312 1.00 0.00 O ATOM 143 CB SER A 10 6.315 0.905 -8.141 1.00 0.00 C ATOM 144 OG SER A 10 5.426 0.641 -7.048 1.00 0.00 O ATOM 0 H SER A 10 5.228 -1.263 -8.128 1.00 0.00 H new ATOM 0 HA SER A 10 7.546 -0.179 -9.501 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.049 1.657 -7.850 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.757 1.314 -8.983 1.00 0.00 H new ATOM 0 HG SER A 10 5.865 0.045 -6.406 1.00 0.00 H new ATOM 150 N TRP A 11 9.075 -1.532 -8.006 1.00 0.00 N ATOM 151 CA TRP A 11 10.116 -2.098 -7.168 1.00 0.00 C ATOM 152 C TRP A 11 10.963 -0.993 -6.585 1.00 0.00 C ATOM 153 O TRP A 11 11.280 -0.999 -5.393 1.00 0.00 O ATOM 154 CB TRP A 11 10.981 -3.076 -7.987 1.00 0.00 C ATOM 155 CG TRP A 11 12.130 -3.697 -7.227 1.00 0.00 C ATOM 156 CD1 TRP A 11 13.419 -3.245 -7.178 1.00 0.00 C ATOM 157 CD2 TRP A 11 12.095 -4.886 -6.421 1.00 0.00 C ATOM 158 NE1 TRP A 11 14.182 -4.071 -6.389 1.00 0.00 N ATOM 159 CE2 TRP A 11 13.397 -5.084 -5.914 1.00 0.00 C ATOM 160 CE3 TRP A 11 11.093 -5.797 -6.076 1.00 0.00 C ATOM 161 CZ2 TRP A 11 13.719 -6.154 -5.085 1.00 0.00 C ATOM 162 CZ3 TRP A 11 11.416 -6.860 -5.252 1.00 0.00 C ATOM 163 CH2 TRP A 11 12.718 -7.029 -4.766 1.00 0.00 C ATOM 0 H TRP A 11 9.206 -1.713 -9.001 1.00 0.00 H new ATOM 0 HA TRP A 11 9.657 -2.651 -6.349 1.00 0.00 H new ATOM 0 HB2 TRP A 11 10.342 -3.873 -8.367 1.00 0.00 H new ATOM 0 HB3 TRP A 11 11.380 -2.548 -8.853 1.00 0.00 H new ATOM 0 HD1 TRP A 11 13.785 -2.365 -7.686 1.00 0.00 H new ATOM 0 HE1 TRP A 11 15.175 -3.948 -6.190 1.00 0.00 H new ATOM 0 HE3 TRP A 11 10.086 -5.673 -6.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 14.722 -6.288 -4.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 10.651 -7.572 -4.979 1.00 0.00 H new ATOM 0 HH2 TRP A 11 12.937 -7.870 -4.124 1.00 0.00 H new ATOM 174 N ASN A 12 11.315 -0.041 -7.414 1.00 0.00 N ATOM 175 CA ASN A 12 12.113 1.071 -6.970 1.00 0.00 C ATOM 176 C ASN A 12 11.216 2.089 -6.298 1.00 0.00 C ATOM 177 O ASN A 12 10.438 2.799 -6.961 1.00 0.00 O ATOM 178 CB ASN A 12 12.908 1.694 -8.140 1.00 0.00 C ATOM 179 CG ASN A 12 13.838 2.852 -7.731 1.00 0.00 C ATOM 180 OD1 ASN A 12 13.556 3.626 -6.824 1.00 0.00 O ATOM 181 ND2 ASN A 12 14.958 2.958 -8.391 1.00 0.00 N ATOM 0 H ASN A 12 11.060 -0.016 -8.401 1.00 0.00 H new ATOM 0 HA ASN A 12 12.849 0.719 -6.247 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.505 0.915 -8.614 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.204 2.056 -8.889 1.00 0.00 H new ATOM 0 HD21 ASN A 12 15.621 3.697 -8.156 1.00 0.00 H new ATOM 0 HD22 ASN A 12 15.171 2.302 -9.142 1.00 0.00 H new ATOM 188 N GLY A 13 11.282 2.120 -4.998 1.00 0.00 N ATOM 189 CA GLY A 13 10.515 3.045 -4.233 1.00 0.00 C ATOM 190 C GLY A 13 10.817 2.916 -2.771 1.00 0.00 C ATOM 191 O GLY A 13 10.808 1.803 -2.225 1.00 0.00 O ATOM 0 H GLY A 13 11.872 1.501 -4.443 1.00 0.00 H new ATOM 0 HA2 GLY A 13 10.729 4.061 -4.564 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.453 2.871 -4.405 1.00 0.00 H new ATOM 195 N LYS A 14 11.125 4.021 -2.139 1.00 0.00 N ATOM 196 CA LYS A 14 11.405 4.020 -0.729 1.00 0.00 C ATOM 197 C LYS A 14 10.100 3.939 0.008 1.00 0.00 C ATOM 198 O LYS A 14 9.189 4.723 -0.243 1.00 0.00 O ATOM 199 CB LYS A 14 12.162 5.274 -0.325 1.00 0.00 C ATOM 200 CG LYS A 14 12.581 5.308 1.136 1.00 0.00 C ATOM 201 CD LYS A 14 13.416 6.534 1.445 1.00 0.00 C ATOM 202 CE LYS A 14 13.828 6.570 2.909 1.00 0.00 C ATOM 203 NZ LYS A 14 14.689 7.731 3.213 1.00 0.00 N ATOM 0 H LYS A 14 11.188 4.937 -2.584 1.00 0.00 H new ATOM 0 HA LYS A 14 12.033 3.164 -0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.052 5.364 -0.948 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.538 6.144 -0.532 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.695 5.301 1.770 1.00 0.00 H new ATOM 0 HG3 LYS A 14 13.150 4.409 1.374 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.305 6.539 0.815 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.849 7.433 1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.937 6.606 3.536 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.357 5.651 3.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.947 7.718 4.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.552 7.684 2.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.175 8.610 2.999 1.00 0.00 H new ATOM 217 N CYS A 15 10.001 3.008 0.884 1.00 0.00 N ATOM 218 CA CYS A 15 8.781 2.790 1.591 1.00 0.00 C ATOM 219 C CYS A 15 8.694 3.670 2.820 1.00 0.00 C ATOM 220 O CYS A 15 9.575 3.650 3.695 1.00 0.00 O ATOM 221 CB CYS A 15 8.615 1.323 1.969 1.00 0.00 C ATOM 222 SG CYS A 15 7.008 0.936 2.724 1.00 0.00 S ATOM 0 H CYS A 15 10.759 2.373 1.135 1.00 0.00 H new ATOM 0 HA CYS A 15 7.964 3.061 0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.743 0.711 1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.408 1.044 2.663 1.00 0.00 H new ATOM 227 N PHE A 16 7.663 4.462 2.856 1.00 0.00 N ATOM 228 CA PHE A 16 7.348 5.306 3.974 1.00 0.00 C ATOM 229 C PHE A 16 6.023 4.802 4.524 1.00 0.00 C ATOM 230 O PHE A 16 5.076 4.681 3.764 1.00 0.00 O ATOM 231 CB PHE A 16 7.191 6.755 3.506 1.00 0.00 C ATOM 232 CG PHE A 16 8.436 7.445 2.997 1.00 0.00 C ATOM 233 CD1 PHE A 16 8.854 7.312 1.676 1.00 0.00 C ATOM 234 CD2 PHE A 16 9.159 8.273 3.834 1.00 0.00 C ATOM 235 CE1 PHE A 16 9.963 7.988 1.216 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.273 8.942 3.380 1.00 0.00 C ATOM 237 CZ PHE A 16 10.675 8.802 2.069 1.00 0.00 C ATOM 0 H PHE A 16 6.998 4.542 2.087 1.00 0.00 H new ATOM 0 HA PHE A 16 8.135 5.278 4.728 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.442 6.777 2.714 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.794 7.339 4.336 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.303 6.671 1.004 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.845 8.397 4.860 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.274 7.880 0.187 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.832 9.577 4.051 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.547 9.330 1.711 1.00 0.00 H new ATOM 247 N HIS A 17 5.958 4.504 5.811 1.00 0.00 N ATOM 248 CA HIS A 17 4.751 3.890 6.418 1.00 0.00 C ATOM 249 C HIS A 17 3.495 4.762 6.289 1.00 0.00 C ATOM 250 O HIS A 17 2.498 4.360 5.639 1.00 0.00 O ATOM 251 CB HIS A 17 4.983 3.507 7.898 1.00 0.00 C ATOM 252 CG HIS A 17 5.875 2.312 8.127 1.00 0.00 C ATOM 253 ND1 HIS A 17 5.459 1.172 8.774 1.00 0.00 N ATOM 254 CD2 HIS A 17 7.177 2.104 7.817 1.00 0.00 C ATOM 255 CE1 HIS A 17 6.479 0.322 8.845 1.00 0.00 C ATOM 256 NE2 HIS A 17 7.560 0.837 8.273 1.00 0.00 N ATOM 0 H HIS A 17 6.718 4.671 6.470 1.00 0.00 H new ATOM 0 HA HIS A 17 4.572 2.981 5.844 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.414 4.365 8.414 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.016 3.310 8.360 1.00 0.00 H new ATOM 0 HD2 HIS A 17 7.817 2.804 7.301 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.434 -0.654 9.305 1.00 0.00 H new ATOM 0 HE2 HIS A 17 8.478 0.401 8.184 1.00 0.00 H new ATOM 264 N LYS A 18 3.550 5.949 6.869 1.00 0.00 N ATOM 265 CA LYS A 18 2.419 6.861 6.883 1.00 0.00 C ATOM 266 C LYS A 18 2.041 7.269 5.469 1.00 0.00 C ATOM 267 O LYS A 18 0.855 7.283 5.110 1.00 0.00 O ATOM 268 CB LYS A 18 2.731 8.095 7.745 1.00 0.00 C ATOM 269 CG LYS A 18 1.605 9.115 7.818 1.00 0.00 C ATOM 270 CD LYS A 18 1.961 10.277 8.728 1.00 0.00 C ATOM 271 CE LYS A 18 0.865 11.341 8.744 1.00 0.00 C ATOM 272 NZ LYS A 18 -0.421 10.836 9.273 1.00 0.00 N ATOM 0 H LYS A 18 4.379 6.307 7.343 1.00 0.00 H new ATOM 0 HA LYS A 18 1.567 6.345 7.325 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.971 7.765 8.756 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.621 8.583 7.349 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.387 9.489 6.818 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.698 8.632 8.182 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.125 9.909 9.741 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.898 10.725 8.396 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.194 12.185 9.349 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.714 11.715 7.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.891 11.587 9.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.032 10.548 8.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.245 10.018 9.891 1.00 0.00 H new ATOM 286 N LYS A 19 3.043 7.563 4.667 1.00 0.00 N ATOM 287 CA LYS A 19 2.831 7.971 3.294 1.00 0.00 C ATOM 288 C LYS A 19 2.185 6.822 2.509 1.00 0.00 C ATOM 289 O LYS A 19 1.263 7.053 1.748 1.00 0.00 O ATOM 290 CB LYS A 19 4.165 8.411 2.661 1.00 0.00 C ATOM 291 CG LYS A 19 4.065 9.325 1.422 1.00 0.00 C ATOM 292 CD LYS A 19 3.517 8.639 0.171 1.00 0.00 C ATOM 293 CE LYS A 19 4.441 7.541 -0.341 1.00 0.00 C ATOM 294 NZ LYS A 19 3.914 6.907 -1.564 1.00 0.00 N ATOM 0 H LYS A 19 4.023 7.526 4.947 1.00 0.00 H new ATOM 0 HA LYS A 19 2.154 8.825 3.265 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.750 8.928 3.421 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.723 7.517 2.383 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.427 10.175 1.664 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.055 9.723 1.199 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.539 8.213 0.393 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.371 9.382 -0.613 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.426 7.961 -0.545 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.571 6.785 0.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.571 6.166 -1.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.985 6.484 -1.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.814 7.624 -2.311 1.00 0.00 H new ATOM 308 N CYS A 20 2.662 5.591 2.725 1.00 0.00 N ATOM 309 CA CYS A 20 2.104 4.396 2.065 1.00 0.00 C ATOM 310 C CYS A 20 0.610 4.308 2.350 1.00 0.00 C ATOM 311 O CYS A 20 -0.213 4.143 1.427 1.00 0.00 O ATOM 312 CB CYS A 20 2.829 3.113 2.558 1.00 0.00 C ATOM 313 SG CYS A 20 2.270 1.539 1.810 1.00 0.00 S ATOM 0 H CYS A 20 3.439 5.391 3.356 1.00 0.00 H new ATOM 0 HA CYS A 20 2.257 4.479 0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.896 3.225 2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.706 3.043 3.639 1.00 0.00 H new ATOM 318 N ASN A 21 0.261 4.493 3.623 1.00 0.00 N ATOM 319 CA ASN A 21 -1.127 4.471 4.059 1.00 0.00 C ATOM 320 C ASN A 21 -1.957 5.550 3.363 1.00 0.00 C ATOM 321 O ASN A 21 -2.917 5.240 2.647 1.00 0.00 O ATOM 322 CB ASN A 21 -1.221 4.638 5.585 1.00 0.00 C ATOM 323 CG ASN A 21 -2.657 4.643 6.099 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.228 3.584 6.388 1.00 0.00 O ATOM 325 ND2 ASN A 21 -3.233 5.816 6.265 1.00 0.00 N ATOM 0 H ASN A 21 0.931 4.661 4.374 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.537 3.500 3.781 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.672 3.830 6.067 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.735 5.570 5.873 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.179 5.871 6.642 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.733 6.669 6.016 1.00 0.00 H new ATOM 332 N HIS A 22 -1.554 6.803 3.529 1.00 0.00 N ATOM 333 CA HIS A 22 -2.326 7.939 3.009 1.00 0.00 C ATOM 334 C HIS A 22 -2.384 7.976 1.494 1.00 0.00 C ATOM 335 O HIS A 22 -3.414 8.365 0.913 1.00 0.00 O ATOM 336 CB HIS A 22 -1.827 9.282 3.564 1.00 0.00 C ATOM 337 CG HIS A 22 -2.087 9.466 5.029 1.00 0.00 C ATOM 338 ND1 HIS A 22 -3.142 10.192 5.542 1.00 0.00 N ATOM 339 CD2 HIS A 22 -1.405 9.000 6.098 1.00 0.00 C ATOM 340 CE1 HIS A 22 -3.070 10.142 6.872 1.00 0.00 C ATOM 341 NE2 HIS A 22 -2.024 9.425 7.266 1.00 0.00 N ATOM 0 H HIS A 22 -0.698 7.065 4.018 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.344 7.782 3.365 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.756 9.364 3.382 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.307 10.092 3.015 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -3.853 10.681 4.998 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.515 8.390 6.051 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.770 10.621 7.541 1.00 0.00 H new ATOM 349 N TRP A 23 -1.306 7.578 0.850 1.00 0.00 N ATOM 350 CA TRP A 23 -1.242 7.573 -0.595 1.00 0.00 C ATOM 351 C TRP A 23 -2.145 6.504 -1.149 1.00 0.00 C ATOM 352 O TRP A 23 -3.050 6.800 -1.913 1.00 0.00 O ATOM 353 CB TRP A 23 0.194 7.371 -1.081 1.00 0.00 C ATOM 354 CG TRP A 23 0.362 7.390 -2.572 1.00 0.00 C ATOM 355 CD1 TRP A 23 0.551 6.318 -3.395 1.00 0.00 C ATOM 356 CD2 TRP A 23 0.359 8.545 -3.415 1.00 0.00 C ATOM 357 NE1 TRP A 23 0.683 6.741 -4.693 1.00 0.00 N ATOM 358 CE2 TRP A 23 0.564 8.099 -4.733 1.00 0.00 C ATOM 359 CE3 TRP A 23 0.207 9.914 -3.181 1.00 0.00 C ATOM 360 CZ2 TRP A 23 0.621 8.971 -5.810 1.00 0.00 C ATOM 361 CZ3 TRP A 23 0.262 10.776 -4.254 1.00 0.00 C ATOM 362 CH2 TRP A 23 0.467 10.300 -5.551 1.00 0.00 C ATOM 0 H TRP A 23 -0.456 7.251 1.310 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.583 8.543 -0.957 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.822 8.150 -0.649 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.561 6.418 -0.700 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.591 5.288 -3.072 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.844 6.137 -5.499 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.050 10.288 -2.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.781 8.611 -6.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.145 11.837 -4.090 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.504 11.003 -6.370 1.00 0.00 H new ATOM 373 N CYS A 24 -1.944 5.276 -0.720 1.00 0.00 N ATOM 374 CA CYS A 24 -2.722 4.186 -1.241 1.00 0.00 C ATOM 375 C CYS A 24 -4.195 4.277 -0.928 1.00 0.00 C ATOM 376 O CYS A 24 -5.015 4.092 -1.832 1.00 0.00 O ATOM 377 CB CYS A 24 -2.140 2.827 -0.887 1.00 0.00 C ATOM 378 SG CYS A 24 -0.731 2.364 -1.940 1.00 0.00 S ATOM 0 H CYS A 24 -1.253 5.014 -0.017 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.652 4.287 -2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.821 2.834 0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.919 2.069 -0.977 1.00 0.00 H new ATOM 383 N MET A 25 -4.537 4.635 0.309 1.00 0.00 N ATOM 384 CA MET A 25 -5.940 4.711 0.738 1.00 0.00 C ATOM 385 C MET A 25 -6.727 5.719 -0.106 1.00 0.00 C ATOM 386 O MET A 25 -7.905 5.523 -0.394 1.00 0.00 O ATOM 387 CB MET A 25 -6.041 5.065 2.231 1.00 0.00 C ATOM 388 CG MET A 25 -7.461 5.047 2.788 1.00 0.00 C ATOM 389 SD MET A 25 -7.539 5.535 4.528 1.00 0.00 S ATOM 390 CE MET A 25 -9.307 5.417 4.814 1.00 0.00 C ATOM 0 H MET A 25 -3.863 4.878 1.035 1.00 0.00 H new ATOM 0 HA MET A 25 -6.382 3.726 0.587 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.431 4.363 2.800 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.615 6.056 2.387 1.00 0.00 H new ATOM 0 HG2 MET A 25 -8.086 5.718 2.199 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.877 4.046 2.677 1.00 0.00 H new ATOM 0 HE1 MET A 25 -9.527 5.687 5.847 1.00 0.00 H new ATOM 0 HE2 MET A 25 -9.831 6.097 4.142 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.638 4.395 4.627 1.00 0.00 H new ATOM 400 N GLU A 26 -6.062 6.768 -0.533 1.00 0.00 N ATOM 401 CA GLU A 26 -6.708 7.787 -1.323 1.00 0.00 C ATOM 402 C GLU A 26 -6.526 7.521 -2.818 1.00 0.00 C ATOM 403 O GLU A 26 -7.472 7.207 -3.521 1.00 0.00 O ATOM 404 CB GLU A 26 -6.149 9.169 -0.966 1.00 0.00 C ATOM 405 CG GLU A 26 -6.847 10.321 -1.672 1.00 0.00 C ATOM 406 CD GLU A 26 -6.243 11.654 -1.337 1.00 0.00 C ATOM 407 OE1 GLU A 26 -5.596 12.265 -2.206 1.00 0.00 O ATOM 408 OE2 GLU A 26 -6.390 12.110 -0.188 1.00 0.00 O ATOM 0 H GLU A 26 -5.074 6.937 -0.346 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.774 7.763 -1.098 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.229 9.315 0.111 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.088 9.195 -1.213 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.799 10.165 -2.750 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.902 10.325 -1.398 1.00 0.00 H new ATOM 415 N LYS A 27 -5.291 7.563 -3.257 1.00 0.00 N ATOM 416 CA LYS A 27 -4.946 7.528 -4.666 1.00 0.00 C ATOM 417 C LYS A 27 -5.149 6.136 -5.267 1.00 0.00 C ATOM 418 O LYS A 27 -5.650 6.004 -6.384 1.00 0.00 O ATOM 419 CB LYS A 27 -3.487 8.053 -4.830 1.00 0.00 C ATOM 420 CG LYS A 27 -2.979 8.331 -6.257 1.00 0.00 C ATOM 421 CD LYS A 27 -2.693 7.074 -7.050 1.00 0.00 C ATOM 422 CE LYS A 27 -2.116 7.384 -8.415 1.00 0.00 C ATOM 423 NZ LYS A 27 -3.011 8.227 -9.233 1.00 0.00 N ATOM 0 H LYS A 27 -4.482 7.623 -2.639 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.616 8.179 -5.227 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.397 8.976 -4.257 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.816 7.326 -4.372 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.721 8.926 -6.789 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.070 8.931 -6.201 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.995 6.446 -6.495 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.613 6.502 -7.167 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.158 7.889 -8.294 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.920 6.451 -8.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.652 8.269 -10.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.968 7.819 -9.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.044 9.187 -8.834 1.00 0.00 H new ATOM 437 N GLU A 28 -4.827 5.099 -4.523 1.00 0.00 N ATOM 438 CA GLU A 28 -4.921 3.758 -5.072 1.00 0.00 C ATOM 439 C GLU A 28 -6.275 3.146 -4.762 1.00 0.00 C ATOM 440 O GLU A 28 -6.576 2.042 -5.202 1.00 0.00 O ATOM 441 CB GLU A 28 -3.788 2.873 -4.538 1.00 0.00 C ATOM 442 CG GLU A 28 -2.396 3.295 -4.989 1.00 0.00 C ATOM 443 CD GLU A 28 -2.172 3.079 -6.469 1.00 0.00 C ATOM 444 OE1 GLU A 28 -1.628 2.038 -6.854 1.00 0.00 O ATOM 445 OE2 GLU A 28 -2.537 3.937 -7.275 1.00 0.00 O ATOM 0 H GLU A 28 -4.504 5.152 -3.557 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.818 3.824 -6.155 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.821 2.879 -3.449 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.964 1.846 -4.857 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.246 4.348 -4.753 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.650 2.733 -4.427 1.00 0.00 H new ATOM 452 N ASP A 29 -7.077 3.879 -3.990 1.00 0.00 N ATOM 453 CA ASP A 29 -8.430 3.456 -3.544 1.00 0.00 C ATOM 454 C ASP A 29 -8.327 2.240 -2.612 1.00 0.00 C ATOM 455 O ASP A 29 -9.278 1.512 -2.374 1.00 0.00 O ATOM 456 CB ASP A 29 -9.374 3.184 -4.751 1.00 0.00 C ATOM 457 CG ASP A 29 -10.832 2.950 -4.358 1.00 0.00 C ATOM 458 OD1 ASP A 29 -11.517 3.928 -3.965 1.00 0.00 O ATOM 459 OD2 ASP A 29 -11.331 1.805 -4.471 1.00 0.00 O ATOM 0 H ASP A 29 -6.812 4.801 -3.644 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.876 4.276 -2.981 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -9.324 4.030 -5.436 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.010 2.312 -5.295 1.00 0.00 H new ATOM 464 N ALA A 30 -7.158 2.056 -2.052 1.00 0.00 N ATOM 465 CA ALA A 30 -6.918 0.981 -1.129 1.00 0.00 C ATOM 466 C ALA A 30 -7.578 1.297 0.193 1.00 0.00 C ATOM 467 O ALA A 30 -7.929 2.446 0.466 1.00 0.00 O ATOM 468 CB ALA A 30 -5.426 0.756 -0.943 1.00 0.00 C ATOM 0 H ALA A 30 -6.346 2.649 -2.225 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.346 0.063 -1.532 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.266 -0.062 -0.241 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.974 0.504 -1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.967 1.664 -0.553 1.00 0.00 H new ATOM 474 N LYS A 31 -7.751 0.305 0.987 1.00 0.00 N ATOM 475 CA LYS A 31 -8.375 0.468 2.278 1.00 0.00 C ATOM 476 C LYS A 31 -7.383 1.011 3.270 1.00 0.00 C ATOM 477 O LYS A 31 -7.679 1.942 4.014 1.00 0.00 O ATOM 478 CB LYS A 31 -8.918 -0.854 2.757 1.00 0.00 C ATOM 479 CG LYS A 31 -10.047 -1.384 1.907 1.00 0.00 C ATOM 480 CD LYS A 31 -10.433 -2.788 2.309 1.00 0.00 C ATOM 481 CE LYS A 31 -10.796 -2.907 3.782 1.00 0.00 C ATOM 482 NZ LYS A 31 -11.921 -2.033 4.175 1.00 0.00 N ATOM 0 H LYS A 31 -7.468 -0.651 0.773 1.00 0.00 H new ATOM 0 HA LYS A 31 -9.198 1.176 2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.110 -1.586 2.772 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.267 -0.744 3.784 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.912 -0.727 1.999 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.750 -1.374 0.858 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.280 -3.113 1.705 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.606 -3.463 2.089 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.054 -3.943 4.004 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.923 -2.659 4.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.132 -2.171 5.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.663 -1.039 4.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.761 -2.273 3.610 1.00 0.00 H new ATOM 496 N TYR A 32 -6.213 0.425 3.281 1.00 0.00 N ATOM 497 CA TYR A 32 -5.149 0.857 4.146 1.00 0.00 C ATOM 498 C TYR A 32 -3.825 0.446 3.558 1.00 0.00 C ATOM 499 O TYR A 32 -3.759 -0.509 2.782 1.00 0.00 O ATOM 500 CB TYR A 32 -5.317 0.316 5.594 1.00 0.00 C ATOM 501 CG TYR A 32 -5.386 -1.200 5.756 1.00 0.00 C ATOM 502 CD1 TYR A 32 -4.245 -1.941 6.050 1.00 0.00 C ATOM 503 CD2 TYR A 32 -6.596 -1.883 5.649 1.00 0.00 C ATOM 504 CE1 TYR A 32 -4.306 -3.307 6.229 1.00 0.00 C ATOM 505 CE2 TYR A 32 -6.660 -3.249 5.822 1.00 0.00 C ATOM 506 CZ TYR A 32 -5.514 -3.955 6.114 1.00 0.00 C ATOM 507 OH TYR A 32 -5.578 -5.314 6.301 1.00 0.00 O ATOM 0 H TYR A 32 -5.972 -0.368 2.687 1.00 0.00 H new ATOM 0 HA TYR A 32 -5.186 1.944 4.218 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.485 0.685 6.194 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.227 0.745 6.014 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.294 -1.437 6.140 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.498 -1.333 5.427 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.410 -3.865 6.458 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -7.605 -3.764 5.729 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.297 -5.524 6.933 1.00 0.00 H new ATOM 517 N GLY A 33 -2.795 1.164 3.889 1.00 0.00 N ATOM 518 CA GLY A 33 -1.488 0.848 3.397 1.00 0.00 C ATOM 519 C GLY A 33 -0.553 0.626 4.532 1.00 0.00 C ATOM 520 O GLY A 33 -0.631 1.321 5.554 1.00 0.00 O ATOM 0 H GLY A 33 -2.835 1.978 4.502 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.532 -0.044 2.773 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.122 1.659 2.768 1.00 0.00 H new ATOM 524 N SER A 34 0.303 -0.327 4.389 1.00 0.00 N ATOM 525 CA SER A 34 1.218 -0.670 5.420 1.00 0.00 C ATOM 526 C SER A 34 2.542 -1.064 4.816 1.00 0.00 C ATOM 527 O SER A 34 2.590 -1.689 3.751 1.00 0.00 O ATOM 528 CB SER A 34 0.631 -1.802 6.261 1.00 0.00 C ATOM 529 OG SER A 34 0.191 -2.856 5.422 1.00 0.00 O ATOM 0 H SER A 34 0.387 -0.894 3.546 1.00 0.00 H new ATOM 0 HA SER A 34 1.388 0.189 6.070 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.381 -2.172 6.960 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.202 -1.429 6.856 1.00 0.00 H new ATOM 0 HG SER A 34 0.967 -3.314 5.038 1.00 0.00 H new ATOM 535 N CYS A 35 3.597 -0.700 5.456 1.00 0.00 N ATOM 536 CA CYS A 35 4.885 -1.022 4.957 1.00 0.00 C ATOM 537 C CYS A 35 5.275 -2.380 5.506 1.00 0.00 C ATOM 538 O CYS A 35 5.522 -2.540 6.707 1.00 0.00 O ATOM 539 CB CYS A 35 5.885 0.051 5.347 1.00 0.00 C ATOM 540 SG CYS A 35 7.462 -0.018 4.454 1.00 0.00 S ATOM 0 H CYS A 35 3.592 -0.176 6.331 1.00 0.00 H new ATOM 0 HA CYS A 35 4.876 -1.065 3.868 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.432 1.028 5.180 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.085 -0.030 6.415 1.00 0.00 H new ATOM 545 N SER A 36 5.290 -3.344 4.645 1.00 0.00 N ATOM 546 CA SER A 36 5.560 -4.698 4.997 1.00 0.00 C ATOM 547 C SER A 36 6.903 -5.076 4.412 1.00 0.00 C ATOM 548 O SER A 36 7.084 -4.995 3.201 1.00 0.00 O ATOM 549 CB SER A 36 4.437 -5.594 4.436 1.00 0.00 C ATOM 550 OG SER A 36 4.612 -6.958 4.774 1.00 0.00 O ATOM 0 H SER A 36 5.110 -3.207 3.650 1.00 0.00 H new ATOM 0 HA SER A 36 5.592 -4.828 6.079 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.476 -5.249 4.818 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.404 -5.493 3.351 1.00 0.00 H new ATOM 0 HG SER A 36 5.394 -7.314 4.303 1.00 0.00 H new ATOM 556 N HIS A 37 7.867 -5.394 5.291 1.00 0.00 N ATOM 557 CA HIS A 37 9.246 -5.823 4.915 1.00 0.00 C ATOM 558 C HIS A 37 10.044 -4.672 4.293 1.00 0.00 C ATOM 559 O HIS A 37 11.169 -4.864 3.829 1.00 0.00 O ATOM 560 CB HIS A 37 9.239 -7.012 3.918 1.00 0.00 C ATOM 561 CG HIS A 37 8.387 -8.182 4.308 1.00 0.00 C ATOM 562 ND1 HIS A 37 7.303 -8.603 3.572 1.00 0.00 N ATOM 563 CD2 HIS A 37 8.486 -9.032 5.348 1.00 0.00 C ATOM 564 CE1 HIS A 37 6.784 -9.673 4.168 1.00 0.00 C ATOM 565 NE2 HIS A 37 7.467 -9.981 5.260 1.00 0.00 N ATOM 0 H HIS A 37 7.720 -5.364 6.300 1.00 0.00 H new ATOM 0 HA HIS A 37 9.721 -6.140 5.843 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.901 -6.647 2.948 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.264 -7.360 3.788 1.00 0.00 H new ATOM 0 HD2 HIS A 37 9.234 -8.986 6.125 1.00 0.00 H new ATOM 0 HE1 HIS A 37 5.922 -10.217 3.810 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.286 -10.752 5.903 1.00 0.00 H new ATOM 573 N GLY A 38 9.483 -3.485 4.316 1.00 0.00 N ATOM 574 CA GLY A 38 10.107 -2.364 3.658 1.00 0.00 C ATOM 575 C GLY A 38 9.514 -2.138 2.279 1.00 0.00 C ATOM 576 O GLY A 38 10.086 -1.430 1.455 1.00 0.00 O ATOM 0 H GLY A 38 8.600 -3.273 4.781 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.979 -1.466 4.263 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.179 -2.540 3.571 1.00 0.00 H new ATOM 580 N ASP A 39 8.387 -2.769 2.022 1.00 0.00 N ATOM 581 CA ASP A 39 7.655 -2.615 0.769 1.00 0.00 C ATOM 582 C ASP A 39 6.281 -2.055 1.093 1.00 0.00 C ATOM 583 O ASP A 39 5.725 -2.344 2.157 1.00 0.00 O ATOM 584 CB ASP A 39 7.496 -3.966 0.046 1.00 0.00 C ATOM 585 CG ASP A 39 8.806 -4.626 -0.345 1.00 0.00 C ATOM 586 OD1 ASP A 39 9.194 -4.580 -1.528 1.00 0.00 O ATOM 587 OD2 ASP A 39 9.455 -5.252 0.515 1.00 0.00 O ATOM 0 H ASP A 39 7.944 -3.411 2.679 1.00 0.00 H new ATOM 0 HA ASP A 39 8.208 -1.945 0.111 1.00 0.00 H new ATOM 0 HB2 ASP A 39 6.939 -4.646 0.691 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.897 -3.815 -0.852 1.00 0.00 H new ATOM 592 N CYS A 40 5.731 -1.277 0.209 1.00 0.00 N ATOM 593 CA CYS A 40 4.455 -0.624 0.454 1.00 0.00 C ATOM 594 C CYS A 40 3.297 -1.525 0.034 1.00 0.00 C ATOM 595 O CYS A 40 3.010 -1.682 -1.154 1.00 0.00 O ATOM 596 CB CYS A 40 4.407 0.736 -0.277 1.00 0.00 C ATOM 597 SG CYS A 40 2.836 1.683 -0.139 1.00 0.00 S ATOM 0 H CYS A 40 6.142 -1.070 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 40 4.353 -0.439 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 40 5.216 1.358 0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.610 0.563 -1.334 1.00 0.00 H new ATOM 602 N TYR A 41 2.664 -2.142 1.004 1.00 0.00 N ATOM 603 CA TYR A 41 1.545 -3.007 0.752 1.00 0.00 C ATOM 604 C TYR A 41 0.247 -2.315 1.033 1.00 0.00 C ATOM 605 O TYR A 41 -0.082 -1.974 2.179 1.00 0.00 O ATOM 606 CB TYR A 41 1.656 -4.339 1.491 1.00 0.00 C ATOM 607 CG TYR A 41 2.483 -5.357 0.748 1.00 0.00 C ATOM 608 CD1 TYR A 41 1.864 -6.340 -0.014 1.00 0.00 C ATOM 609 CD2 TYR A 41 3.867 -5.332 0.779 1.00 0.00 C ATOM 610 CE1 TYR A 41 2.595 -7.266 -0.717 1.00 0.00 C ATOM 611 CE2 TYR A 41 4.607 -6.260 0.076 1.00 0.00 C ATOM 612 CZ TYR A 41 3.964 -7.224 -0.672 1.00 0.00 C ATOM 613 OH TYR A 41 4.691 -8.148 -1.374 1.00 0.00 O ATOM 0 H TYR A 41 2.914 -2.056 1.989 1.00 0.00 H new ATOM 0 HA TYR A 41 1.564 -3.248 -0.311 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.097 -4.168 2.473 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.656 -4.741 1.656 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.785 -6.377 -0.054 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.374 -4.576 1.361 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.094 -8.023 -1.302 1.00 0.00 H new ATOM 0 HE2 TYR A 41 5.686 -6.232 0.111 1.00 0.00 H new ATOM 0 HH TYR A 41 5.647 -7.982 -1.239 1.00 0.00 H new ATOM 623 N CYS A 42 -0.466 -2.087 -0.018 1.00 0.00 N ATOM 624 CA CYS A 42 -1.722 -1.394 0.011 1.00 0.00 C ATOM 625 C CYS A 42 -2.830 -2.418 -0.054 1.00 0.00 C ATOM 626 O CYS A 42 -2.963 -3.119 -1.041 1.00 0.00 O ATOM 627 CB CYS A 42 -1.752 -0.470 -1.194 1.00 0.00 C ATOM 628 SG CYS A 42 -0.205 0.506 -1.330 1.00 0.00 S ATOM 0 H CYS A 42 -0.187 -2.385 -0.953 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.851 -0.807 0.920 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.894 -1.058 -2.101 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.604 0.205 -1.115 1.00 0.00 H new ATOM 633 N TYR A 43 -3.592 -2.523 0.988 1.00 0.00 N ATOM 634 CA TYR A 43 -4.580 -3.560 1.098 1.00 0.00 C ATOM 635 C TYR A 43 -5.939 -3.126 0.676 1.00 0.00 C ATOM 636 O TYR A 43 -6.438 -2.079 1.084 1.00 0.00 O ATOM 637 CB TYR A 43 -4.625 -4.141 2.508 1.00 0.00 C ATOM 638 CG TYR A 43 -3.378 -4.893 2.877 1.00 0.00 C ATOM 639 CD1 TYR A 43 -3.308 -6.272 2.759 1.00 0.00 C ATOM 640 CD2 TYR A 43 -2.265 -4.224 3.322 1.00 0.00 C ATOM 641 CE1 TYR A 43 -2.158 -6.954 3.081 1.00 0.00 C ATOM 642 CE2 TYR A 43 -1.122 -4.890 3.643 1.00 0.00 C ATOM 643 CZ TYR A 43 -1.066 -6.256 3.521 1.00 0.00 C ATOM 644 OH TYR A 43 0.082 -6.920 3.848 1.00 0.00 O ATOM 0 H TYR A 43 -3.550 -1.894 1.790 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.266 -4.339 0.404 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.779 -3.333 3.223 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.483 -4.808 2.592 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -4.170 -6.820 2.409 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.297 -3.149 3.419 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.117 -8.029 2.988 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -0.259 -4.343 3.994 1.00 0.00 H new ATOM 0 HH TYR A 43 0.760 -6.276 4.141 1.00 0.00 H new ATOM 654 N TYR A 44 -6.496 -3.913 -0.172 1.00 0.00 N ATOM 655 CA TYR A 44 -7.851 -3.800 -0.610 1.00 0.00 C ATOM 656 C TYR A 44 -8.573 -4.962 0.027 1.00 0.00 C ATOM 657 O TYR A 44 -7.968 -5.697 0.814 1.00 0.00 O ATOM 658 CB TYR A 44 -7.922 -3.936 -2.135 1.00 0.00 C ATOM 659 CG TYR A 44 -7.148 -2.892 -2.901 1.00 0.00 C ATOM 660 CD1 TYR A 44 -5.779 -3.004 -3.079 1.00 0.00 C ATOM 661 CD2 TYR A 44 -7.787 -1.806 -3.468 1.00 0.00 C ATOM 662 CE1 TYR A 44 -5.083 -2.074 -3.797 1.00 0.00 C ATOM 663 CE2 TYR A 44 -7.088 -0.875 -4.180 1.00 0.00 C ATOM 664 CZ TYR A 44 -5.734 -1.019 -4.341 1.00 0.00 C ATOM 665 OH TYR A 44 -5.033 -0.116 -5.079 1.00 0.00 O ATOM 0 H TYR A 44 -6.000 -4.693 -0.604 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.286 -2.838 -0.337 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.550 -4.922 -2.415 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.967 -3.890 -2.441 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.253 -3.841 -2.643 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.854 -1.692 -3.346 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.017 -2.180 -3.930 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -7.599 -0.029 -4.615 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.649 0.547 -5.456 1.00 0.00 H new ATOM 675 N HIS A 45 -9.809 -5.149 -0.272 1.00 0.00 N ATOM 676 CA HIS A 45 -10.512 -6.287 0.249 1.00 0.00 C ATOM 677 C HIS A 45 -11.185 -6.984 -0.907 1.00 0.00 C ATOM 678 O HIS A 45 -11.875 -6.338 -1.703 1.00 0.00 O ATOM 679 CB HIS A 45 -11.543 -5.848 1.293 1.00 0.00 C ATOM 680 CG HIS A 45 -11.980 -6.921 2.244 1.00 0.00 C ATOM 681 ND1 HIS A 45 -11.655 -6.920 3.585 1.00 0.00 N ATOM 682 CD2 HIS A 45 -12.756 -8.008 2.052 1.00 0.00 C ATOM 683 CE1 HIS A 45 -12.225 -7.970 4.153 1.00 0.00 C ATOM 684 NE2 HIS A 45 -12.914 -8.674 3.267 1.00 0.00 N ATOM 0 H HIS A 45 -10.361 -4.536 -0.872 1.00 0.00 H new ATOM 0 HA HIS A 45 -9.818 -6.967 0.742 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.125 -5.022 1.868 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.421 -5.464 0.775 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -11.074 -6.228 4.058 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -13.186 -8.313 1.109 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -12.140 -8.220 5.200 1.00 0.00 H new ATOM 692 N CYS A 46 -10.929 -8.246 -1.046 1.00 0.00 N ATOM 693 CA CYS A 46 -11.532 -9.038 -2.072 1.00 0.00 C ATOM 694 C CYS A 46 -12.787 -9.722 -1.542 1.00 0.00 C ATOM 695 O CYS A 46 -13.891 -9.164 -1.713 1.00 0.00 O ATOM 696 CB CYS A 46 -10.545 -10.052 -2.615 1.00 0.00 C ATOM 697 SG CYS A 46 -9.078 -9.298 -3.373 1.00 0.00 S ATOM 698 OXT CYS A 46 -12.701 -10.812 -0.922 1.00 0.00 O ATOM 0 H CYS A 46 -10.288 -8.762 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 46 -11.822 -8.383 -2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -10.229 -10.709 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -11.047 -10.676 -3.355 1.00 0.00 H new TER 703 CYS A 46