USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 321 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 36 SER OG : rot -175:sc= 1.02 USER MOD Set 1.2: A 43 TYR OH : rot 30:sc= 0.884 USER MOD Set 2.1: A 21 ASN : amide:sc= -0.287 K(o=-0.97,f=-1.9) USER MOD Set 2.2: A 22 HIS : no HD1:sc= -0.681 K(o=-0.97,f=0.06) USER MOD Set 3.1: A 3 HIS : no HD1:sc= -0.181 K(o=-0.18,f=-0.72) USER MOD Set 3.2: A 32 TYR OH : rot 150:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0896) USER MOD Single : A 7 HIS : no HE2:sc= 0.201 K(o=0.2,f=-0.96) USER MOD Single : A 8 SER OG : rot 164:sc= -0.0371 USER MOD Single : A 9 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0557) USER MOD Single : A 10 SER OG : rot 80:sc= 0.615 USER MOD Single : A 12 ASN : amide:sc= -0.771 K(o=-0.77,f=-3.9!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0762 X(o=-0.076,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.046) USER MOD Single : A 19 LYS NZ :NH3+ -135:sc= -0.101 (180deg=-0.527) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -116:sc= 0.942 (180deg=0.277) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0568 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.0044) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 85:sc= 0.0025 USER MOD Single : A 45 HIS : no HD1:sc= -0.0186 X(o=-0.019,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -12.141 -9.525 4.254 1.00 0.00 N ATOM 12 CA LYS A 2 -10.947 -10.195 3.830 1.00 0.00 C ATOM 13 C LYS A 2 -10.055 -9.214 3.122 1.00 0.00 C ATOM 14 O LYS A 2 -10.306 -8.827 1.980 1.00 0.00 O ATOM 15 CB LYS A 2 -11.268 -11.408 2.934 1.00 0.00 C ATOM 16 CG LYS A 2 -10.049 -12.088 2.292 1.00 0.00 C ATOM 17 CD LYS A 2 -9.020 -12.561 3.315 1.00 0.00 C ATOM 18 CE LYS A 2 -7.794 -13.126 2.611 1.00 0.00 C ATOM 19 NZ LYS A 2 -6.714 -13.514 3.543 1.00 0.00 N ATOM 0 HA LYS A 2 -10.428 -10.582 4.707 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.805 -12.147 3.529 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.943 -11.085 2.142 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.385 -12.941 1.702 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.573 -11.391 1.602 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.728 -11.730 3.957 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.461 -13.322 3.959 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.089 -13.996 2.024 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.411 -12.384 1.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.909 -13.891 3.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.408 -12.681 4.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.065 -14.243 4.196 1.00 0.00 H new ATOM 33 N HIS A 3 -9.060 -8.768 3.812 1.00 0.00 N ATOM 34 CA HIS A 3 -8.119 -7.866 3.247 1.00 0.00 C ATOM 35 C HIS A 3 -7.047 -8.648 2.557 1.00 0.00 C ATOM 36 O HIS A 3 -6.586 -9.677 3.057 1.00 0.00 O ATOM 37 CB HIS A 3 -7.557 -6.896 4.278 1.00 0.00 C ATOM 38 CG HIS A 3 -8.592 -5.961 4.837 1.00 0.00 C ATOM 39 ND1 HIS A 3 -8.941 -4.760 4.252 1.00 0.00 N ATOM 40 CD2 HIS A 3 -9.369 -6.078 5.941 1.00 0.00 C ATOM 41 CE1 HIS A 3 -9.897 -4.195 5.000 1.00 0.00 C ATOM 42 NE2 HIS A 3 -10.198 -4.958 6.044 1.00 0.00 N ATOM 0 H HIS A 3 -8.878 -9.020 4.784 1.00 0.00 H new ATOM 0 HA HIS A 3 -8.627 -7.242 2.512 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -7.110 -7.463 5.095 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -6.758 -6.312 3.820 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -9.350 -6.907 6.633 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -10.362 -3.245 4.783 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -10.889 -4.767 6.769 1.00 0.00 H new ATOM 50 N CYS A 4 -6.671 -8.182 1.428 1.00 0.00 N ATOM 51 CA CYS A 4 -5.796 -8.890 0.563 1.00 0.00 C ATOM 52 C CYS A 4 -4.612 -8.039 0.169 1.00 0.00 C ATOM 53 O CYS A 4 -4.777 -6.969 -0.426 1.00 0.00 O ATOM 54 CB CYS A 4 -6.591 -9.288 -0.663 1.00 0.00 C ATOM 55 SG CYS A 4 -8.018 -10.377 -0.307 1.00 0.00 S ATOM 0 H CYS A 4 -6.968 -7.276 1.066 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.402 -9.770 1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.951 -8.386 -1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.928 -9.794 -1.365 1.00 0.00 H new ATOM 60 N GLY A 5 -3.433 -8.494 0.519 1.00 0.00 N ATOM 61 CA GLY A 5 -2.230 -7.805 0.156 1.00 0.00 C ATOM 62 C GLY A 5 -1.840 -8.156 -1.239 1.00 0.00 C ATOM 63 O GLY A 5 -1.586 -9.326 -1.537 1.00 0.00 O ATOM 0 H GLY A 5 -3.286 -9.347 1.060 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.379 -6.728 0.240 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.428 -8.071 0.844 1.00 0.00 H new ATOM 67 N LYS A 6 -1.825 -7.184 -2.096 1.00 0.00 N ATOM 68 CA LYS A 6 -1.494 -7.409 -3.470 1.00 0.00 C ATOM 69 C LYS A 6 -0.146 -6.840 -3.781 1.00 0.00 C ATOM 70 O LYS A 6 0.453 -6.132 -2.953 1.00 0.00 O ATOM 71 CB LYS A 6 -2.531 -6.792 -4.401 1.00 0.00 C ATOM 72 CG LYS A 6 -3.891 -7.455 -4.383 1.00 0.00 C ATOM 73 CD LYS A 6 -4.842 -6.711 -5.299 1.00 0.00 C ATOM 74 CE LYS A 6 -6.196 -7.369 -5.376 1.00 0.00 C ATOM 75 NZ LYS A 6 -6.141 -8.677 -6.059 1.00 0.00 N ATOM 0 H LYS A 6 -2.041 -6.214 -1.865 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.482 -8.487 -3.632 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.653 -5.742 -4.137 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.144 -6.821 -5.420 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.803 -8.493 -4.703 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.286 -7.467 -3.367 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.958 -5.687 -4.944 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.411 -6.655 -6.298 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.591 -7.503 -4.369 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.887 -6.713 -5.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.108 -9.015 -6.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.634 -8.576 -6.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.642 -9.362 -5.457 1.00 0.00 H new ATOM 89 N HIS A 7 0.339 -7.159 -4.952 1.00 0.00 N ATOM 90 CA HIS A 7 1.572 -6.618 -5.429 1.00 0.00 C ATOM 91 C HIS A 7 1.307 -5.159 -5.779 1.00 0.00 C ATOM 92 O HIS A 7 0.294 -4.842 -6.435 1.00 0.00 O ATOM 93 CB HIS A 7 2.035 -7.392 -6.673 1.00 0.00 C ATOM 94 CG HIS A 7 3.445 -7.102 -7.101 1.00 0.00 C ATOM 95 ND1 HIS A 7 3.816 -6.050 -7.910 1.00 0.00 N ATOM 96 CD2 HIS A 7 4.584 -7.775 -6.821 1.00 0.00 C ATOM 97 CE1 HIS A 7 5.136 -6.117 -8.099 1.00 0.00 C ATOM 98 NE2 HIS A 7 5.656 -7.151 -7.455 1.00 0.00 N ATOM 0 H HIS A 7 -0.115 -7.803 -5.599 1.00 0.00 H new ATOM 0 HA HIS A 7 2.357 -6.698 -4.677 1.00 0.00 H new ATOM 0 HB2 HIS A 7 1.941 -8.460 -6.476 1.00 0.00 H new ATOM 0 HB3 HIS A 7 1.363 -7.160 -7.500 1.00 0.00 H new ATOM 0 HD1 HIS A 7 3.191 -5.343 -8.297 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.652 -8.658 -6.203 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.704 -5.420 -8.698 1.00 0.00 H new ATOM 106 N SER A 8 2.155 -4.294 -5.336 1.00 0.00 N ATOM 107 CA SER A 8 1.979 -2.891 -5.560 1.00 0.00 C ATOM 108 C SER A 8 2.340 -2.531 -7.009 1.00 0.00 C ATOM 109 O SER A 8 3.042 -3.290 -7.694 1.00 0.00 O ATOM 110 CB SER A 8 2.828 -2.133 -4.552 1.00 0.00 C ATOM 111 OG SER A 8 2.519 -2.573 -3.231 1.00 0.00 O ATOM 0 H SER A 8 2.993 -4.536 -4.807 1.00 0.00 H new ATOM 0 HA SER A 8 0.935 -2.610 -5.419 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.886 -2.293 -4.760 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.644 -1.062 -4.641 1.00 0.00 H new ATOM 0 HG SER A 8 3.226 -2.286 -2.617 1.00 0.00 H new ATOM 117 N LYS A 9 1.819 -1.427 -7.490 1.00 0.00 N ATOM 118 CA LYS A 9 2.098 -0.991 -8.850 1.00 0.00 C ATOM 119 C LYS A 9 2.775 0.372 -8.833 1.00 0.00 C ATOM 120 O LYS A 9 3.330 0.825 -9.826 1.00 0.00 O ATOM 121 CB LYS A 9 0.806 -0.955 -9.674 1.00 0.00 C ATOM 122 CG LYS A 9 0.127 -2.316 -9.817 1.00 0.00 C ATOM 123 CD LYS A 9 -1.164 -2.208 -10.606 1.00 0.00 C ATOM 124 CE LYS A 9 -1.869 -3.555 -10.745 1.00 0.00 C ATOM 125 NZ LYS A 9 -1.080 -4.539 -11.524 1.00 0.00 N ATOM 0 H LYS A 9 1.199 -0.810 -6.965 1.00 0.00 H new ATOM 0 HA LYS A 9 2.776 -1.703 -9.319 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.109 -0.259 -9.208 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.030 -0.565 -10.667 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.803 -3.011 -10.315 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.081 -2.726 -8.829 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.831 -1.500 -10.114 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.950 -1.808 -11.597 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.068 -3.960 -9.753 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.835 -3.406 -11.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.659 -5.384 -11.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.796 -4.116 -12.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.232 -4.808 -10.986 1.00 0.00 H new ATOM 139 N SER A 10 2.728 0.996 -7.697 1.00 0.00 N ATOM 140 CA SER A 10 3.326 2.270 -7.467 1.00 0.00 C ATOM 141 C SER A 10 4.014 2.182 -6.112 1.00 0.00 C ATOM 142 O SER A 10 3.369 1.862 -5.103 1.00 0.00 O ATOM 143 CB SER A 10 2.235 3.354 -7.481 1.00 0.00 C ATOM 144 OG SER A 10 2.765 4.665 -7.343 1.00 0.00 O ATOM 0 H SER A 10 2.255 0.617 -6.877 1.00 0.00 H new ATOM 0 HA SER A 10 4.050 2.534 -8.238 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.675 3.289 -8.414 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.529 3.164 -6.672 1.00 0.00 H new ATOM 0 HG SER A 10 3.112 4.970 -8.207 1.00 0.00 H new ATOM 150 N TRP A 11 5.304 2.413 -6.093 1.00 0.00 N ATOM 151 CA TRP A 11 6.089 2.233 -4.891 1.00 0.00 C ATOM 152 C TRP A 11 6.722 3.540 -4.481 1.00 0.00 C ATOM 153 O TRP A 11 7.118 4.347 -5.338 1.00 0.00 O ATOM 154 CB TRP A 11 7.213 1.208 -5.138 1.00 0.00 C ATOM 155 CG TRP A 11 6.749 -0.098 -5.708 1.00 0.00 C ATOM 156 CD1 TRP A 11 6.351 -1.203 -5.021 1.00 0.00 C ATOM 157 CD2 TRP A 11 6.651 -0.435 -7.103 1.00 0.00 C ATOM 158 NE1 TRP A 11 6.002 -2.203 -5.901 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.174 -1.751 -7.182 1.00 0.00 C ATOM 160 CE3 TRP A 11 6.916 0.258 -8.290 1.00 0.00 C ATOM 161 CZ2 TRP A 11 5.957 -2.389 -8.397 1.00 0.00 C ATOM 162 CZ3 TRP A 11 6.701 -0.378 -9.494 1.00 0.00 C ATOM 163 CH2 TRP A 11 6.224 -1.690 -9.538 1.00 0.00 C ATOM 0 H TRP A 11 5.838 2.729 -6.902 1.00 0.00 H new ATOM 0 HA TRP A 11 5.425 1.877 -4.103 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.945 1.647 -5.817 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.727 1.017 -4.196 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.314 -1.284 -3.945 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.669 -3.131 -5.640 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.283 1.274 -8.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.589 -3.404 -8.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.904 0.146 -10.416 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.063 -2.162 -10.496 1.00 0.00 H new ATOM 174 N ASN A 12 6.828 3.755 -3.199 1.00 0.00 N ATOM 175 CA ASN A 12 7.515 4.927 -2.683 1.00 0.00 C ATOM 176 C ASN A 12 9.006 4.576 -2.607 1.00 0.00 C ATOM 177 O ASN A 12 9.352 3.389 -2.598 1.00 0.00 O ATOM 178 CB ASN A 12 6.962 5.306 -1.290 1.00 0.00 C ATOM 179 CG ASN A 12 7.525 6.619 -0.743 1.00 0.00 C ATOM 180 OD1 ASN A 12 8.556 6.645 -0.087 1.00 0.00 O ATOM 181 ND2 ASN A 12 6.854 7.707 -1.006 1.00 0.00 N ATOM 0 H ASN A 12 6.449 3.136 -2.482 1.00 0.00 H new ATOM 0 HA ASN A 12 7.360 5.789 -3.332 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.876 5.382 -1.348 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.188 4.503 -0.588 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.187 8.607 -0.662 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.996 7.657 -1.556 1.00 0.00 H new ATOM 188 N GLY A 13 9.871 5.577 -2.566 1.00 0.00 N ATOM 189 CA GLY A 13 11.322 5.352 -2.550 1.00 0.00 C ATOM 190 C GLY A 13 11.806 4.579 -1.332 1.00 0.00 C ATOM 191 O GLY A 13 12.862 3.932 -1.358 1.00 0.00 O ATOM 0 H GLY A 13 9.600 6.560 -2.543 1.00 0.00 H new ATOM 0 HA2 GLY A 13 11.607 4.809 -3.451 1.00 0.00 H new ATOM 0 HA3 GLY A 13 11.831 6.315 -2.584 1.00 0.00 H new ATOM 195 N LYS A 14 11.052 4.649 -0.289 1.00 0.00 N ATOM 196 CA LYS A 14 11.323 3.946 0.927 1.00 0.00 C ATOM 197 C LYS A 14 9.985 3.548 1.475 1.00 0.00 C ATOM 198 O LYS A 14 8.979 4.164 1.110 1.00 0.00 O ATOM 199 CB LYS A 14 12.073 4.870 1.901 1.00 0.00 C ATOM 200 CG LYS A 14 12.339 4.282 3.271 1.00 0.00 C ATOM 201 CD LYS A 14 13.111 5.245 4.145 1.00 0.00 C ATOM 202 CE LYS A 14 13.325 4.672 5.529 1.00 0.00 C ATOM 203 NZ LYS A 14 14.118 5.575 6.375 1.00 0.00 N ATOM 0 H LYS A 14 10.203 5.213 -0.253 1.00 0.00 H new ATOM 0 HA LYS A 14 11.952 3.070 0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.026 5.149 1.451 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.497 5.788 2.022 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.393 4.031 3.751 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.900 3.353 3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.075 5.465 3.686 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.570 6.188 4.218 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.359 4.487 6.000 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.831 3.710 5.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.244 5.149 7.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.049 5.732 5.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.623 6.485 6.471 1.00 0.00 H new ATOM 217 N CYS A 15 9.909 2.535 2.292 1.00 0.00 N ATOM 218 CA CYS A 15 8.642 2.195 2.818 1.00 0.00 C ATOM 219 C CYS A 15 8.298 3.081 3.991 1.00 0.00 C ATOM 220 O CYS A 15 8.576 2.765 5.153 1.00 0.00 O ATOM 221 CB CYS A 15 8.494 0.723 3.173 1.00 0.00 C ATOM 222 SG CYS A 15 6.760 0.244 3.498 1.00 0.00 S ATOM 0 H CYS A 15 10.690 1.953 2.594 1.00 0.00 H new ATOM 0 HA CYS A 15 7.924 2.371 2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.887 0.116 2.358 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.098 0.504 4.053 1.00 0.00 H new ATOM 227 N PHE A 16 7.821 4.248 3.667 1.00 0.00 N ATOM 228 CA PHE A 16 7.253 5.112 4.633 1.00 0.00 C ATOM 229 C PHE A 16 5.835 4.632 4.787 1.00 0.00 C ATOM 230 O PHE A 16 5.014 4.879 3.914 1.00 0.00 O ATOM 231 CB PHE A 16 7.275 6.577 4.160 1.00 0.00 C ATOM 232 CG PHE A 16 8.642 7.204 4.033 1.00 0.00 C ATOM 233 CD1 PHE A 16 9.315 7.216 2.825 1.00 0.00 C ATOM 234 CD2 PHE A 16 9.234 7.813 5.121 1.00 0.00 C ATOM 235 CE1 PHE A 16 10.550 7.819 2.709 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.472 8.413 5.013 1.00 0.00 C ATOM 237 CZ PHE A 16 11.130 8.418 3.806 1.00 0.00 C ATOM 0 H PHE A 16 7.820 4.619 2.717 1.00 0.00 H new ATOM 0 HA PHE A 16 7.809 5.089 5.570 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.778 6.634 3.192 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.685 7.173 4.857 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.868 6.747 1.961 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.721 7.820 6.071 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.062 7.822 1.758 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.924 8.879 5.876 1.00 0.00 H new ATOM 0 HZ PHE A 16 12.098 8.890 3.718 1.00 0.00 H new ATOM 247 N HIS A 17 5.570 3.897 5.849 1.00 0.00 N ATOM 248 CA HIS A 17 4.288 3.224 6.032 1.00 0.00 C ATOM 249 C HIS A 17 3.082 4.152 5.936 1.00 0.00 C ATOM 250 O HIS A 17 2.190 3.904 5.142 1.00 0.00 O ATOM 251 CB HIS A 17 4.254 2.328 7.309 1.00 0.00 C ATOM 252 CG HIS A 17 4.567 3.012 8.620 1.00 0.00 C ATOM 253 ND1 HIS A 17 5.771 2.890 9.277 1.00 0.00 N ATOM 254 CD2 HIS A 17 3.796 3.803 9.407 1.00 0.00 C ATOM 255 CE1 HIS A 17 5.702 3.593 10.412 1.00 0.00 C ATOM 256 NE2 HIS A 17 4.520 4.171 10.539 1.00 0.00 N ATOM 0 H HIS A 17 6.232 3.746 6.611 1.00 0.00 H new ATOM 0 HA HIS A 17 4.199 2.552 5.178 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.263 1.880 7.386 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.963 1.512 7.172 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.781 4.101 9.190 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.505 3.677 11.129 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.204 4.764 11.307 1.00 0.00 H new ATOM 264 N LYS A 18 3.106 5.242 6.666 1.00 0.00 N ATOM 265 CA LYS A 18 1.982 6.162 6.729 1.00 0.00 C ATOM 266 C LYS A 18 1.855 6.930 5.413 1.00 0.00 C ATOM 267 O LYS A 18 0.748 7.144 4.904 1.00 0.00 O ATOM 268 CB LYS A 18 2.177 7.114 7.920 1.00 0.00 C ATOM 269 CG LYS A 18 1.030 8.072 8.199 1.00 0.00 C ATOM 270 CD LYS A 18 1.337 8.909 9.435 1.00 0.00 C ATOM 271 CE LYS A 18 0.210 9.868 9.787 1.00 0.00 C ATOM 272 NZ LYS A 18 -0.034 10.871 8.731 1.00 0.00 N ATOM 0 H LYS A 18 3.904 5.521 7.236 1.00 0.00 H new ATOM 0 HA LYS A 18 1.055 5.607 6.876 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.350 6.515 8.814 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.080 7.699 7.748 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.872 8.723 7.339 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.107 7.513 8.349 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.523 8.247 10.281 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.253 9.476 9.267 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.704 9.300 9.961 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.451 10.379 10.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.739 11.560 9.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.854 11.365 8.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.389 10.396 7.877 1.00 0.00 H new ATOM 286 N LYS A 19 2.991 7.291 4.846 1.00 0.00 N ATOM 287 CA LYS A 19 3.009 8.024 3.598 1.00 0.00 C ATOM 288 C LYS A 19 2.592 7.153 2.422 1.00 0.00 C ATOM 289 O LYS A 19 1.705 7.523 1.654 1.00 0.00 O ATOM 290 CB LYS A 19 4.375 8.669 3.351 1.00 0.00 C ATOM 291 CG LYS A 19 4.520 9.305 1.968 1.00 0.00 C ATOM 292 CD LYS A 19 5.822 10.075 1.821 1.00 0.00 C ATOM 293 CE LYS A 19 5.840 11.307 2.715 1.00 0.00 C ATOM 294 NZ LYS A 19 4.726 12.230 2.398 1.00 0.00 N ATOM 0 H LYS A 19 3.913 7.087 5.232 1.00 0.00 H new ATOM 0 HA LYS A 19 2.273 8.823 3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.548 9.431 4.110 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.150 7.913 3.475 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.473 8.527 1.206 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.681 9.977 1.790 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.661 9.427 2.074 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.954 10.375 0.782 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.773 11.000 3.759 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.790 11.829 2.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.084 13.206 2.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.317 11.976 1.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.995 12.157 3.134 1.00 0.00 H new ATOM 308 N CYS A 20 3.189 5.985 2.307 1.00 0.00 N ATOM 309 CA CYS A 20 2.901 5.101 1.198 1.00 0.00 C ATOM 310 C CYS A 20 1.484 4.555 1.333 1.00 0.00 C ATOM 311 O CYS A 20 0.829 4.236 0.331 1.00 0.00 O ATOM 312 CB CYS A 20 3.933 3.973 1.096 1.00 0.00 C ATOM 313 SG CYS A 20 3.798 2.979 -0.424 1.00 0.00 S ATOM 0 H CYS A 20 3.877 5.626 2.969 1.00 0.00 H new ATOM 0 HA CYS A 20 2.968 5.670 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.933 4.404 1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.824 3.316 1.958 1.00 0.00 H new ATOM 318 N ASN A 21 1.001 4.487 2.584 1.00 0.00 N ATOM 319 CA ASN A 21 -0.374 4.112 2.877 1.00 0.00 C ATOM 320 C ASN A 21 -1.318 5.007 2.114 1.00 0.00 C ATOM 321 O ASN A 21 -2.067 4.542 1.265 1.00 0.00 O ATOM 322 CB ASN A 21 -0.663 4.245 4.379 1.00 0.00 C ATOM 323 CG ASN A 21 -2.070 3.847 4.769 1.00 0.00 C ATOM 324 OD1 ASN A 21 -2.328 2.688 5.045 1.00 0.00 O ATOM 325 ND2 ASN A 21 -2.971 4.792 4.821 1.00 0.00 N ATOM 0 H ASN A 21 1.559 4.692 3.413 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.519 3.074 2.577 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.045 3.628 4.932 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.490 5.278 4.682 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.927 4.571 5.100 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.718 5.751 4.583 1.00 0.00 H new ATOM 332 N HIS A 22 -1.220 6.302 2.366 1.00 0.00 N ATOM 333 CA HIS A 22 -2.110 7.273 1.745 1.00 0.00 C ATOM 334 C HIS A 22 -1.796 7.480 0.278 1.00 0.00 C ATOM 335 O HIS A 22 -2.693 7.797 -0.517 1.00 0.00 O ATOM 336 CB HIS A 22 -2.145 8.596 2.515 1.00 0.00 C ATOM 337 CG HIS A 22 -2.787 8.466 3.862 1.00 0.00 C ATOM 338 ND1 HIS A 22 -4.142 8.568 4.074 1.00 0.00 N ATOM 339 CD2 HIS A 22 -2.241 8.196 5.069 1.00 0.00 C ATOM 340 CE1 HIS A 22 -4.382 8.360 5.366 1.00 0.00 C ATOM 341 NE2 HIS A 22 -3.257 8.127 6.019 1.00 0.00 N ATOM 0 H HIS A 22 -0.531 6.708 2.999 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.114 6.852 1.795 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.127 8.967 2.637 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.687 9.338 1.929 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.188 8.056 5.265 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.362 8.379 5.819 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.154 7.936 7.016 1.00 0.00 H new ATOM 349 N TRP A 23 -0.533 7.291 -0.086 1.00 0.00 N ATOM 350 CA TRP A 23 -0.116 7.350 -1.479 1.00 0.00 C ATOM 351 C TRP A 23 -0.884 6.313 -2.273 1.00 0.00 C ATOM 352 O TRP A 23 -1.621 6.648 -3.192 1.00 0.00 O ATOM 353 CB TRP A 23 1.403 7.105 -1.622 1.00 0.00 C ATOM 354 CG TRP A 23 1.890 7.073 -3.055 1.00 0.00 C ATOM 355 CD1 TRP A 23 2.074 5.963 -3.838 1.00 0.00 C ATOM 356 CD2 TRP A 23 2.250 8.194 -3.870 1.00 0.00 C ATOM 357 NE1 TRP A 23 2.509 6.334 -5.088 1.00 0.00 N ATOM 358 CE2 TRP A 23 2.632 7.692 -5.131 1.00 0.00 C ATOM 359 CE3 TRP A 23 2.285 9.572 -3.658 1.00 0.00 C ATOM 360 CZ2 TRP A 23 3.039 8.521 -6.169 1.00 0.00 C ATOM 361 CZ3 TRP A 23 2.692 10.391 -4.691 1.00 0.00 C ATOM 362 CH2 TRP A 23 3.064 9.863 -5.932 1.00 0.00 C ATOM 0 H TRP A 23 0.223 7.095 0.570 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.330 8.347 -1.863 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.939 7.887 -1.084 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.655 6.159 -1.142 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.902 4.945 -3.519 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.708 5.697 -5.859 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.999 9.990 -2.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.325 8.117 -7.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.724 11.460 -4.539 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.378 10.533 -6.719 1.00 0.00 H new ATOM 373 N CYS A 24 -0.772 5.060 -1.859 1.00 0.00 N ATOM 374 CA CYS A 24 -1.408 3.968 -2.563 1.00 0.00 C ATOM 375 C CYS A 24 -2.925 4.025 -2.381 1.00 0.00 C ATOM 376 O CYS A 24 -3.689 3.604 -3.261 1.00 0.00 O ATOM 377 CB CYS A 24 -0.875 2.615 -2.090 1.00 0.00 C ATOM 378 SG CYS A 24 -1.349 1.232 -3.186 1.00 0.00 S ATOM 0 H CYS A 24 -0.243 4.778 -1.034 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.172 4.075 -3.622 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.212 2.663 -2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.246 2.417 -1.084 1.00 0.00 H new ATOM 383 N MET A 25 -3.357 4.560 -1.250 1.00 0.00 N ATOM 384 CA MET A 25 -4.774 4.708 -0.938 1.00 0.00 C ATOM 385 C MET A 25 -5.450 5.628 -1.943 1.00 0.00 C ATOM 386 O MET A 25 -6.584 5.397 -2.347 1.00 0.00 O ATOM 387 CB MET A 25 -4.949 5.257 0.475 1.00 0.00 C ATOM 388 CG MET A 25 -6.382 5.352 0.942 1.00 0.00 C ATOM 389 SD MET A 25 -6.512 5.963 2.629 1.00 0.00 S ATOM 390 CE MET A 25 -8.282 5.914 2.820 1.00 0.00 C ATOM 0 H MET A 25 -2.735 4.905 -0.519 1.00 0.00 H new ATOM 0 HA MET A 25 -5.243 3.726 -0.996 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.397 4.622 1.168 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.499 6.249 0.523 1.00 0.00 H new ATOM 0 HG2 MET A 25 -6.936 6.013 0.275 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.849 4.369 0.877 1.00 0.00 H new ATOM 0 HE1 MET A 25 -8.550 6.262 3.817 1.00 0.00 H new ATOM 0 HE2 MET A 25 -8.746 6.558 2.074 1.00 0.00 H new ATOM 0 HE3 MET A 25 -8.634 4.891 2.686 1.00 0.00 H new ATOM 400 N GLU A 26 -4.756 6.659 -2.360 1.00 0.00 N ATOM 401 CA GLU A 26 -5.314 7.552 -3.336 1.00 0.00 C ATOM 402 C GLU A 26 -5.043 7.016 -4.742 1.00 0.00 C ATOM 403 O GLU A 26 -5.931 7.008 -5.601 1.00 0.00 O ATOM 404 CB GLU A 26 -4.750 8.964 -3.182 1.00 0.00 C ATOM 405 CG GLU A 26 -5.514 9.998 -3.988 1.00 0.00 C ATOM 406 CD GLU A 26 -6.941 10.152 -3.504 1.00 0.00 C ATOM 407 OE1 GLU A 26 -7.252 11.166 -2.865 1.00 0.00 O ATOM 408 OE2 GLU A 26 -7.778 9.251 -3.724 1.00 0.00 O ATOM 0 H GLU A 26 -3.816 6.896 -2.042 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.391 7.608 -3.176 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.770 9.245 -2.129 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.705 8.968 -3.493 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.003 10.959 -3.923 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.517 9.709 -5.039 1.00 0.00 H new ATOM 415 N LYS A 27 -3.829 6.535 -4.936 1.00 0.00 N ATOM 416 CA LYS A 27 -3.344 6.013 -6.210 1.00 0.00 C ATOM 417 C LYS A 27 -4.242 4.874 -6.726 1.00 0.00 C ATOM 418 O LYS A 27 -4.859 4.981 -7.780 1.00 0.00 O ATOM 419 CB LYS A 27 -1.920 5.474 -5.997 1.00 0.00 C ATOM 420 CG LYS A 27 -1.121 5.146 -7.245 1.00 0.00 C ATOM 421 CD LYS A 27 -0.711 6.400 -7.997 1.00 0.00 C ATOM 422 CE LYS A 27 0.205 6.055 -9.151 1.00 0.00 C ATOM 423 NZ LYS A 27 0.659 7.245 -9.895 1.00 0.00 N ATOM 0 H LYS A 27 -3.130 6.493 -4.194 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.356 6.814 -6.949 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.361 6.210 -5.419 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.985 4.572 -5.388 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.231 4.580 -6.969 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.714 4.507 -7.899 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.598 6.913 -8.370 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.207 7.088 -7.319 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.073 5.516 -8.771 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.315 5.382 -9.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.283 6.951 -10.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.165 7.747 -10.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.180 7.877 -9.254 1.00 0.00 H new ATOM 437 N GLU A 28 -4.356 3.822 -5.937 1.00 0.00 N ATOM 438 CA GLU A 28 -5.028 2.604 -6.364 1.00 0.00 C ATOM 439 C GLU A 28 -6.224 2.243 -5.478 1.00 0.00 C ATOM 440 O GLU A 28 -6.737 1.123 -5.565 1.00 0.00 O ATOM 441 CB GLU A 28 -4.024 1.460 -6.324 1.00 0.00 C ATOM 442 CG GLU A 28 -2.861 1.589 -7.295 1.00 0.00 C ATOM 443 CD GLU A 28 -3.317 1.574 -8.726 1.00 0.00 C ATOM 444 OE1 GLU A 28 -3.120 2.567 -9.445 1.00 0.00 O ATOM 445 OE2 GLU A 28 -3.912 0.562 -9.152 1.00 0.00 O ATOM 0 H GLU A 28 -3.988 3.785 -4.986 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.410 2.772 -7.371 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.626 1.382 -5.312 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.550 0.528 -6.532 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.324 2.516 -7.096 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.159 0.772 -7.130 1.00 0.00 H new ATOM 452 N ASP A 29 -6.657 3.187 -4.635 1.00 0.00 N ATOM 453 CA ASP A 29 -7.776 2.973 -3.664 1.00 0.00 C ATOM 454 C ASP A 29 -7.425 1.824 -2.707 1.00 0.00 C ATOM 455 O ASP A 29 -8.274 1.039 -2.268 1.00 0.00 O ATOM 456 CB ASP A 29 -9.148 2.739 -4.376 1.00 0.00 C ATOM 457 CG ASP A 29 -10.352 2.692 -3.408 1.00 0.00 C ATOM 458 OD1 ASP A 29 -10.871 1.577 -3.102 1.00 0.00 O ATOM 459 OD2 ASP A 29 -10.809 3.759 -2.939 1.00 0.00 O ATOM 0 H ASP A 29 -6.254 4.123 -4.594 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.895 3.887 -3.082 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -9.310 3.534 -5.104 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.104 1.802 -4.932 1.00 0.00 H new ATOM 464 N ALA A 30 -6.153 1.731 -2.374 1.00 0.00 N ATOM 465 CA ALA A 30 -5.706 0.733 -1.440 1.00 0.00 C ATOM 466 C ALA A 30 -6.316 1.023 -0.101 1.00 0.00 C ATOM 467 O ALA A 30 -6.464 2.180 0.274 1.00 0.00 O ATOM 468 CB ALA A 30 -4.198 0.712 -1.334 1.00 0.00 C ATOM 0 H ALA A 30 -5.417 2.336 -2.739 1.00 0.00 H new ATOM 0 HA ALA A 30 -6.021 -0.249 -1.793 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.894 -0.053 -0.620 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.768 0.489 -2.310 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.843 1.685 -0.995 1.00 0.00 H new ATOM 474 N LYS A 31 -6.687 -0.008 0.598 1.00 0.00 N ATOM 475 CA LYS A 31 -7.308 0.151 1.887 1.00 0.00 C ATOM 476 C LYS A 31 -6.277 0.673 2.838 1.00 0.00 C ATOM 477 O LYS A 31 -6.541 1.569 3.631 1.00 0.00 O ATOM 478 CB LYS A 31 -7.833 -1.187 2.378 1.00 0.00 C ATOM 479 CG LYS A 31 -8.873 -1.870 1.493 1.00 0.00 C ATOM 480 CD LYS A 31 -10.258 -1.246 1.584 1.00 0.00 C ATOM 481 CE LYS A 31 -10.476 0.011 0.684 1.00 0.00 C ATOM 482 NZ LYS A 31 -10.374 -0.258 -0.777 1.00 0.00 N ATOM 0 H LYS A 31 -6.571 -0.976 0.298 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.145 0.846 1.819 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.987 -1.864 2.497 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.267 -1.042 3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.535 -1.834 0.457 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.939 -2.922 1.771 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.998 -2.000 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.448 -0.969 2.621 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.459 0.430 0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.741 0.769 0.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -9.565 0.264 -1.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.238 -1.277 -0.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.248 0.051 -1.249 1.00 0.00 H new ATOM 496 N TYR A 32 -5.098 0.110 2.729 1.00 0.00 N ATOM 497 CA TYR A 32 -3.988 0.495 3.526 1.00 0.00 C ATOM 498 C TYR A 32 -2.704 -0.063 2.938 1.00 0.00 C ATOM 499 O TYR A 32 -2.662 -1.211 2.485 1.00 0.00 O ATOM 500 CB TYR A 32 -4.184 0.075 5.013 1.00 0.00 C ATOM 501 CG TYR A 32 -4.479 -1.398 5.268 1.00 0.00 C ATOM 502 CD1 TYR A 32 -3.482 -2.257 5.700 1.00 0.00 C ATOM 503 CD2 TYR A 32 -5.766 -1.916 5.099 1.00 0.00 C ATOM 504 CE1 TYR A 32 -3.746 -3.578 5.957 1.00 0.00 C ATOM 505 CE2 TYR A 32 -6.041 -3.238 5.343 1.00 0.00 C ATOM 506 CZ TYR A 32 -5.017 -4.070 5.779 1.00 0.00 C ATOM 507 OH TYR A 32 -5.264 -5.381 6.059 1.00 0.00 O ATOM 0 H TYR A 32 -4.893 -0.640 2.069 1.00 0.00 H new ATOM 0 HA TYR A 32 -3.914 1.582 3.519 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.284 0.344 5.565 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.001 0.664 5.430 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.479 -1.880 5.837 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.560 -1.262 4.770 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.956 -4.231 6.299 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -7.038 -3.626 5.198 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.193 -5.483 6.353 1.00 0.00 H new ATOM 517 N GLY A 33 -1.703 0.772 2.854 1.00 0.00 N ATOM 518 CA GLY A 33 -0.402 0.342 2.424 1.00 0.00 C ATOM 519 C GLY A 33 0.429 0.069 3.636 1.00 0.00 C ATOM 520 O GLY A 33 0.381 0.828 4.610 1.00 0.00 O ATOM 0 H GLY A 33 -1.767 1.764 3.081 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.483 -0.555 1.810 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.067 1.109 1.808 1.00 0.00 H new ATOM 524 N SER A 34 1.129 -1.017 3.640 1.00 0.00 N ATOM 525 CA SER A 34 1.901 -1.397 4.787 1.00 0.00 C ATOM 526 C SER A 34 3.255 -1.935 4.366 1.00 0.00 C ATOM 527 O SER A 34 3.430 -2.391 3.228 1.00 0.00 O ATOM 528 CB SER A 34 1.122 -2.438 5.593 1.00 0.00 C ATOM 529 OG SER A 34 -0.165 -1.928 5.925 1.00 0.00 O ATOM 0 H SER A 34 1.185 -1.666 2.855 1.00 0.00 H new ATOM 0 HA SER A 34 2.077 -0.522 5.413 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.021 -3.357 5.016 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.668 -2.691 6.502 1.00 0.00 H new ATOM 0 HG SER A 34 -0.660 -2.599 6.440 1.00 0.00 H new ATOM 535 N CYS A 35 4.197 -1.862 5.258 1.00 0.00 N ATOM 536 CA CYS A 35 5.516 -2.341 4.997 1.00 0.00 C ATOM 537 C CYS A 35 5.597 -3.823 5.213 1.00 0.00 C ATOM 538 O CYS A 35 5.305 -4.337 6.298 1.00 0.00 O ATOM 539 CB CYS A 35 6.540 -1.607 5.848 1.00 0.00 C ATOM 540 SG CYS A 35 6.611 0.172 5.514 1.00 0.00 S ATOM 0 H CYS A 35 4.069 -1.467 6.190 1.00 0.00 H new ATOM 0 HA CYS A 35 5.748 -2.141 3.951 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.305 -1.762 6.901 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.524 -2.041 5.674 1.00 0.00 H new ATOM 545 N SER A 36 5.937 -4.498 4.177 1.00 0.00 N ATOM 546 CA SER A 36 6.135 -5.893 4.194 1.00 0.00 C ATOM 547 C SER A 36 7.435 -6.173 3.461 1.00 0.00 C ATOM 548 O SER A 36 7.587 -5.786 2.308 1.00 0.00 O ATOM 549 CB SER A 36 4.938 -6.588 3.545 1.00 0.00 C ATOM 550 OG SER A 36 3.731 -6.232 4.227 1.00 0.00 O ATOM 0 H SER A 36 6.090 -4.075 3.262 1.00 0.00 H new ATOM 0 HA SER A 36 6.209 -6.281 5.210 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.868 -6.304 2.495 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.076 -7.669 3.574 1.00 0.00 H new ATOM 0 HG SER A 36 2.982 -6.743 3.855 1.00 0.00 H new ATOM 556 N HIS A 37 8.405 -6.741 4.184 1.00 0.00 N ATOM 557 CA HIS A 37 9.773 -7.061 3.682 1.00 0.00 C ATOM 558 C HIS A 37 10.601 -5.786 3.515 1.00 0.00 C ATOM 559 O HIS A 37 11.739 -5.828 3.047 1.00 0.00 O ATOM 560 CB HIS A 37 9.775 -7.817 2.322 1.00 0.00 C ATOM 561 CG HIS A 37 8.957 -9.070 2.246 1.00 0.00 C ATOM 562 ND1 HIS A 37 8.289 -9.458 1.106 1.00 0.00 N ATOM 563 CD2 HIS A 37 8.740 -10.048 3.156 1.00 0.00 C ATOM 564 CE1 HIS A 37 7.699 -10.627 1.337 1.00 0.00 C ATOM 565 NE2 HIS A 37 7.941 -11.039 2.573 1.00 0.00 N ATOM 0 H HIS A 37 8.272 -7.003 5.161 1.00 0.00 H new ATOM 0 HA HIS A 37 10.209 -7.716 4.436 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.420 -7.132 1.552 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.806 -8.069 2.074 1.00 0.00 H new ATOM 0 HD2 HIS A 37 9.121 -10.062 4.167 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.104 -11.167 0.616 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.613 -11.900 3.010 1.00 0.00 H new ATOM 573 N GLY A 38 10.046 -4.666 3.929 1.00 0.00 N ATOM 574 CA GLY A 38 10.685 -3.388 3.698 1.00 0.00 C ATOM 575 C GLY A 38 10.093 -2.721 2.487 1.00 0.00 C ATOM 576 O GLY A 38 10.441 -1.596 2.148 1.00 0.00 O ATOM 0 H GLY A 38 9.157 -4.615 4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.561 -2.748 4.572 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.756 -3.530 3.557 1.00 0.00 H new ATOM 580 N ASP A 39 9.197 -3.424 1.833 1.00 0.00 N ATOM 581 CA ASP A 39 8.514 -2.904 0.677 1.00 0.00 C ATOM 582 C ASP A 39 7.153 -2.459 1.055 1.00 0.00 C ATOM 583 O ASP A 39 6.584 -2.931 2.042 1.00 0.00 O ATOM 584 CB ASP A 39 8.393 -3.930 -0.452 1.00 0.00 C ATOM 585 CG ASP A 39 9.682 -4.218 -1.146 1.00 0.00 C ATOM 586 OD1 ASP A 39 10.166 -5.359 -1.070 1.00 0.00 O ATOM 587 OD2 ASP A 39 10.240 -3.293 -1.796 1.00 0.00 O ATOM 0 H ASP A 39 8.923 -4.372 2.090 1.00 0.00 H new ATOM 0 HA ASP A 39 9.112 -2.069 0.311 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.995 -4.859 -0.044 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.671 -3.568 -1.183 1.00 0.00 H new ATOM 592 N CYS A 40 6.626 -1.578 0.293 1.00 0.00 N ATOM 593 CA CYS A 40 5.312 -1.096 0.508 1.00 0.00 C ATOM 594 C CYS A 40 4.360 -1.971 -0.261 1.00 0.00 C ATOM 595 O CYS A 40 4.464 -2.088 -1.487 1.00 0.00 O ATOM 596 CB CYS A 40 5.202 0.353 0.047 1.00 0.00 C ATOM 597 SG CYS A 40 3.552 1.093 0.261 1.00 0.00 S ATOM 0 H CYS A 40 7.100 -1.164 -0.510 1.00 0.00 H new ATOM 0 HA CYS A 40 5.067 -1.127 1.570 1.00 0.00 H new ATOM 0 HB2 CYS A 40 5.928 0.952 0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 40 5.476 0.407 -1.007 1.00 0.00 H new ATOM 602 N TYR A 41 3.501 -2.640 0.445 1.00 0.00 N ATOM 603 CA TYR A 41 2.499 -3.464 -0.158 1.00 0.00 C ATOM 604 C TYR A 41 1.149 -2.878 0.065 1.00 0.00 C ATOM 605 O TYR A 41 0.819 -2.435 1.178 1.00 0.00 O ATOM 606 CB TYR A 41 2.550 -4.901 0.343 1.00 0.00 C ATOM 607 CG TYR A 41 3.604 -5.755 -0.316 1.00 0.00 C ATOM 608 CD1 TYR A 41 4.925 -5.732 0.102 1.00 0.00 C ATOM 609 CD2 TYR A 41 3.260 -6.611 -1.354 1.00 0.00 C ATOM 610 CE1 TYR A 41 5.868 -6.537 -0.492 1.00 0.00 C ATOM 611 CE2 TYR A 41 4.199 -7.413 -1.955 1.00 0.00 C ATOM 612 CZ TYR A 41 5.501 -7.373 -1.520 1.00 0.00 C ATOM 613 OH TYR A 41 6.437 -8.180 -2.101 1.00 0.00 O ATOM 0 H TYR A 41 3.475 -2.629 1.465 1.00 0.00 H new ATOM 0 HA TYR A 41 2.705 -3.495 -1.228 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.728 -4.892 1.418 1.00 0.00 H new ATOM 0 HB3 TYR A 41 1.575 -5.362 0.185 1.00 0.00 H new ATOM 0 HD1 TYR A 41 5.218 -5.073 0.906 1.00 0.00 H new ATOM 0 HD2 TYR A 41 2.236 -6.647 -1.695 1.00 0.00 H new ATOM 0 HE1 TYR A 41 6.893 -6.513 -0.152 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.916 -8.070 -2.764 1.00 0.00 H new ATOM 0 HH TYR A 41 6.017 -8.710 -2.810 1.00 0.00 H new ATOM 623 N CYS A 42 0.389 -2.844 -0.972 1.00 0.00 N ATOM 624 CA CYS A 42 -0.927 -2.308 -0.922 1.00 0.00 C ATOM 625 C CYS A 42 -1.937 -3.391 -0.599 1.00 0.00 C ATOM 626 O CYS A 42 -2.068 -4.392 -1.322 1.00 0.00 O ATOM 627 CB CYS A 42 -1.248 -1.632 -2.236 1.00 0.00 C ATOM 628 SG CYS A 42 -0.116 -0.269 -2.647 1.00 0.00 S ATOM 0 H CYS A 42 0.666 -3.191 -1.890 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.981 -1.565 -0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.216 -2.374 -3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.267 -1.248 -2.198 1.00 0.00 H new ATOM 633 N TYR A 43 -2.621 -3.211 0.493 1.00 0.00 N ATOM 634 CA TYR A 43 -3.622 -4.133 0.926 1.00 0.00 C ATOM 635 C TYR A 43 -4.978 -3.623 0.529 1.00 0.00 C ATOM 636 O TYR A 43 -5.335 -2.468 0.800 1.00 0.00 O ATOM 637 CB TYR A 43 -3.524 -4.390 2.442 1.00 0.00 C ATOM 638 CG TYR A 43 -2.258 -5.135 2.849 1.00 0.00 C ATOM 639 CD1 TYR A 43 -2.313 -6.448 3.283 1.00 0.00 C ATOM 640 CD2 TYR A 43 -1.010 -4.536 2.751 1.00 0.00 C ATOM 641 CE1 TYR A 43 -1.164 -7.142 3.599 1.00 0.00 C ATOM 642 CE2 TYR A 43 0.139 -5.213 3.073 1.00 0.00 C ATOM 643 CZ TYR A 43 0.060 -6.520 3.493 1.00 0.00 C ATOM 644 OH TYR A 43 1.206 -7.224 3.772 1.00 0.00 O ATOM 0 H TYR A 43 -2.496 -2.410 1.112 1.00 0.00 H new ATOM 0 HA TYR A 43 -3.460 -5.094 0.437 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -3.560 -3.436 2.968 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -4.393 -4.964 2.763 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -3.271 -6.937 3.376 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -0.942 -3.512 2.413 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.224 -8.169 3.928 1.00 0.00 H new ATOM 0 HE2 TYR A 43 1.098 -4.723 2.997 1.00 0.00 H new ATOM 0 HH TYR A 43 1.068 -8.171 3.560 1.00 0.00 H new ATOM 654 N TYR A 44 -5.705 -4.455 -0.144 1.00 0.00 N ATOM 655 CA TYR A 44 -7.013 -4.132 -0.626 1.00 0.00 C ATOM 656 C TYR A 44 -7.997 -5.030 0.090 1.00 0.00 C ATOM 657 O TYR A 44 -7.630 -5.688 1.058 1.00 0.00 O ATOM 658 CB TYR A 44 -7.080 -4.359 -2.150 1.00 0.00 C ATOM 659 CG TYR A 44 -6.085 -3.531 -2.947 1.00 0.00 C ATOM 660 CD1 TYR A 44 -6.428 -2.290 -3.463 1.00 0.00 C ATOM 661 CD2 TYR A 44 -4.804 -3.996 -3.178 1.00 0.00 C ATOM 662 CE1 TYR A 44 -5.515 -1.544 -4.185 1.00 0.00 C ATOM 663 CE2 TYR A 44 -3.892 -3.260 -3.896 1.00 0.00 C ATOM 664 CZ TYR A 44 -4.245 -2.040 -4.394 1.00 0.00 C ATOM 665 OH TYR A 44 -3.323 -1.310 -5.103 1.00 0.00 O ATOM 0 H TYR A 44 -5.401 -5.400 -0.380 1.00 0.00 H new ATOM 0 HA TYR A 44 -7.251 -3.086 -0.434 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.905 -5.415 -2.357 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.087 -4.129 -2.497 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -7.422 -1.901 -3.298 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.513 -4.959 -2.786 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -5.794 -0.579 -4.583 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.898 -3.647 -4.066 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.872 -0.681 -4.502 1.00 0.00 H new ATOM 675 N HIS A 45 -9.214 -5.027 -0.325 1.00 0.00 N ATOM 676 CA HIS A 45 -10.203 -5.898 0.225 1.00 0.00 C ATOM 677 C HIS A 45 -10.748 -6.781 -0.888 1.00 0.00 C ATOM 678 O HIS A 45 -10.996 -6.301 -1.991 1.00 0.00 O ATOM 679 CB HIS A 45 -11.334 -5.066 0.850 1.00 0.00 C ATOM 680 CG HIS A 45 -12.355 -5.875 1.581 1.00 0.00 C ATOM 681 ND1 HIS A 45 -13.540 -6.302 1.034 1.00 0.00 N ATOM 682 CD2 HIS A 45 -12.337 -6.333 2.839 1.00 0.00 C ATOM 683 CE1 HIS A 45 -14.198 -6.997 1.950 1.00 0.00 C ATOM 684 NE2 HIS A 45 -13.509 -7.052 3.084 1.00 0.00 N ATOM 0 H HIS A 45 -9.559 -4.415 -1.064 1.00 0.00 H new ATOM 0 HA HIS A 45 -9.763 -6.523 1.002 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.899 -4.341 1.539 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -11.831 -4.499 0.063 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -11.542 -6.172 3.552 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -15.163 -7.456 1.796 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.778 -7.520 3.949 1.00 0.00 H new ATOM 692 N CYS A 46 -10.862 -8.048 -0.634 1.00 0.00 N ATOM 693 CA CYS A 46 -11.468 -8.944 -1.577 1.00 0.00 C ATOM 694 C CYS A 46 -12.974 -9.000 -1.329 1.00 0.00 C ATOM 695 O CYS A 46 -13.736 -8.293 -2.043 1.00 0.00 O ATOM 696 CB CYS A 46 -10.832 -10.338 -1.508 1.00 0.00 C ATOM 697 SG CYS A 46 -9.075 -10.389 -2.035 1.00 0.00 S ATOM 698 OXT CYS A 46 -13.418 -9.707 -0.397 1.00 0.00 O ATOM 0 H CYS A 46 -10.541 -8.491 0.227 1.00 0.00 H new ATOM 0 HA CYS A 46 -11.294 -8.569 -2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -10.904 -10.708 -0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -11.408 -11.019 -2.135 1.00 0.00 H new