USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 465 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 7 LYS NZ :NH3+ -133:sc= -0.351 (180deg=0.0114) USER MOD Set 1.2: A 9 SER OG : rot 150:sc= -1.53! USER MOD Single : A 1 LYS N :NH3+ 134:sc= 0.0182 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.27 K(o=-0.27,f=-1.2!) USER MOD Single : A 24 HIS : no HD1:sc= -0.57 X(o=-0.57,f=-0.34) USER MOD Single : A 26 ASN :FLIP amide:sc= -1.23 F(o=-3.5!,f=-1.2) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -1.27 K(o=-1.3,f=-2.1!) USER MOD Single : A 34 GLN :FLIP amide:sc= -6.57 F(o=-7.1!,f=-6.6) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot -12:sc= 0.0139 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 68:sc= 1.02 USER MOD Single : A 55 THR OG1 : rot 85:sc= -1.46! USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.4 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN :FLIP amide:sc= -0.363 F(o=-1.1,f=-0.36) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.993 8.798 11.015 1.00 0.00 N ATOM 2 CA LYS A 1 1.751 8.327 10.343 1.00 0.00 C ATOM 3 C LYS A 1 2.024 6.995 9.642 1.00 0.00 C ATOM 4 O LYS A 1 3.068 6.793 9.053 1.00 0.00 O ATOM 5 CB LYS A 1 1.303 9.370 9.310 1.00 0.00 C ATOM 6 CG LYS A 1 0.148 8.807 8.472 1.00 0.00 C ATOM 7 CD LYS A 1 -1.163 9.480 8.886 1.00 0.00 C ATOM 8 CE LYS A 1 -2.249 8.416 9.064 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.078 8.749 10.257 1.00 0.00 N ATOM 0 H1 LYS A 1 3.138 9.807 10.808 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.904 8.664 12.043 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.806 8.252 10.664 1.00 0.00 H new ATOM 0 HA LYS A 1 0.964 8.190 11.085 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.987 10.283 9.815 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.138 9.636 8.662 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.337 8.978 7.412 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.075 7.729 8.613 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.023 10.031 9.816 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.468 10.203 8.129 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.876 8.368 8.174 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.794 7.433 9.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.816 8.027 10.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.474 8.774 11.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.523 9.679 10.122 1.00 0.00 H new ATOM 25 N GLU A 2 1.091 6.087 9.703 1.00 0.00 N ATOM 26 CA GLU A 2 1.283 4.763 9.041 1.00 0.00 C ATOM 27 C GLU A 2 -0.081 4.242 8.578 1.00 0.00 C ATOM 28 O GLU A 2 -1.103 4.614 9.119 1.00 0.00 O ATOM 29 CB GLU A 2 1.902 3.779 10.042 1.00 0.00 C ATOM 30 CG GLU A 2 2.839 4.538 10.987 1.00 0.00 C ATOM 31 CD GLU A 2 3.259 3.626 12.141 1.00 0.00 C ATOM 32 OE1 GLU A 2 3.993 2.685 11.889 1.00 0.00 O ATOM 33 OE2 GLU A 2 2.843 3.885 13.257 1.00 0.00 O ATOM 0 H GLU A 2 0.199 6.204 10.184 1.00 0.00 H new ATOM 0 HA GLU A 2 1.948 4.865 8.183 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.118 3.281 10.612 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.453 3.002 9.512 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.719 4.881 10.443 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.339 5.425 11.376 1.00 0.00 H new ATOM 40 N GLY A 3 -0.121 3.392 7.580 1.00 0.00 N ATOM 41 CA GLY A 3 -1.446 2.884 7.114 1.00 0.00 C ATOM 42 C GLY A 3 -1.261 1.684 6.187 1.00 0.00 C ATOM 43 O GLY A 3 -0.196 1.107 6.099 1.00 0.00 O ATOM 0 H GLY A 3 0.691 3.034 7.077 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.055 2.598 7.972 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.983 3.676 6.591 1.00 0.00 H new ATOM 47 N TYR A 4 -2.302 1.305 5.495 1.00 0.00 N ATOM 48 CA TYR A 4 -2.207 0.142 4.571 1.00 0.00 C ATOM 49 C TYR A 4 -2.711 0.554 3.186 1.00 0.00 C ATOM 50 O TYR A 4 -3.668 1.292 3.056 1.00 0.00 O ATOM 51 CB TYR A 4 -3.071 -1.001 5.103 1.00 0.00 C ATOM 52 CG TYR A 4 -2.338 -1.722 6.208 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.215 -2.501 5.913 1.00 0.00 C ATOM 54 CD2 TYR A 4 -2.785 -1.610 7.529 1.00 0.00 C ATOM 55 CE1 TYR A 4 -0.538 -3.173 6.942 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.110 -2.280 8.557 1.00 0.00 C ATOM 57 CZ TYR A 4 -0.986 -3.061 8.264 1.00 0.00 C ATOM 58 OH TYR A 4 -0.321 -3.722 9.277 1.00 0.00 O ATOM 0 H TYR A 4 -3.217 1.754 5.531 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.170 -0.186 4.502 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.018 -0.611 5.476 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.308 -1.696 4.297 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.869 -2.585 4.893 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.651 -1.006 7.756 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.328 -3.776 6.715 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.457 -2.194 9.576 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.761 -3.537 10.133 1.00 0.00 H new ATOM 68 N LEU A 5 -2.075 0.084 2.151 1.00 0.00 N ATOM 69 CA LEU A 5 -2.517 0.450 0.778 1.00 0.00 C ATOM 70 C LEU A 5 -3.828 -0.267 0.449 1.00 0.00 C ATOM 71 O LEU A 5 -4.465 -0.847 1.307 1.00 0.00 O ATOM 72 CB LEU A 5 -1.439 0.037 -0.225 1.00 0.00 C ATOM 73 CG LEU A 5 -0.361 1.117 -0.277 1.00 0.00 C ATOM 74 CD1 LEU A 5 0.854 0.598 -1.046 1.00 0.00 C ATOM 75 CD2 LEU A 5 -0.917 2.355 -0.984 1.00 0.00 C ATOM 0 H LEU A 5 -1.268 -0.538 2.196 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.676 1.527 0.721 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.001 -0.917 0.067 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.879 -0.103 -1.213 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.062 1.376 0.738 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.621 1.372 -1.081 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.252 -0.285 -0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.557 0.336 -2.062 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.149 3.128 -1.022 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.217 2.091 -1.998 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.781 2.730 -0.436 1.00 0.00 H new ATOM 87 N VAL A 6 -4.232 -0.233 -0.791 1.00 0.00 N ATOM 88 CA VAL A 6 -5.498 -0.909 -1.187 1.00 0.00 C ATOM 89 C VAL A 6 -5.335 -1.492 -2.594 1.00 0.00 C ATOM 90 O VAL A 6 -4.955 -0.803 -3.520 1.00 0.00 O ATOM 91 CB VAL A 6 -6.642 0.107 -1.178 1.00 0.00 C ATOM 92 CG1 VAL A 6 -6.642 0.862 0.152 1.00 0.00 C ATOM 93 CG2 VAL A 6 -6.450 1.100 -2.326 1.00 0.00 C ATOM 0 H VAL A 6 -3.737 0.236 -1.550 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.725 -1.711 -0.484 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.592 -0.414 -1.301 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.457 1.586 0.159 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.777 0.156 0.971 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.692 1.383 0.275 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.264 1.824 -2.321 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.501 1.621 -2.202 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.448 0.563 -3.275 1.00 0.00 H new ATOM 103 N LYS A 7 -5.609 -2.758 -2.761 1.00 0.00 N ATOM 104 CA LYS A 7 -5.457 -3.383 -4.106 1.00 0.00 C ATOM 105 C LYS A 7 -6.261 -2.598 -5.144 1.00 0.00 C ATOM 106 O LYS A 7 -7.317 -2.064 -4.859 1.00 0.00 O ATOM 107 CB LYS A 7 -5.959 -4.827 -4.063 1.00 0.00 C ATOM 108 CG LYS A 7 -7.378 -4.861 -3.492 1.00 0.00 C ATOM 109 CD LYS A 7 -7.562 -6.125 -2.648 1.00 0.00 C ATOM 110 CE LYS A 7 -7.038 -7.342 -3.418 1.00 0.00 C ATOM 111 NZ LYS A 7 -7.809 -7.503 -4.685 1.00 0.00 N ATOM 0 H LYS A 7 -5.931 -3.386 -2.025 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.403 -3.370 -4.384 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.949 -5.256 -5.065 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.295 -5.435 -3.449 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.557 -3.975 -2.882 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.107 -4.843 -4.302 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.029 -6.023 -1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.616 -6.262 -2.406 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.978 -7.216 -3.639 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.132 -8.240 -2.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.095 -8.497 -4.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.656 -6.901 -4.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.214 -7.224 -5.491 1.00 0.00 H new ATOM 125 N LYS A 8 -5.767 -2.532 -6.351 1.00 0.00 N ATOM 126 CA LYS A 8 -6.490 -1.792 -7.420 1.00 0.00 C ATOM 127 C LYS A 8 -7.499 -2.721 -8.096 1.00 0.00 C ATOM 128 O LYS A 8 -7.975 -2.452 -9.181 1.00 0.00 O ATOM 129 CB LYS A 8 -5.484 -1.307 -8.461 1.00 0.00 C ATOM 130 CG LYS A 8 -6.086 -0.148 -9.249 1.00 0.00 C ATOM 131 CD LYS A 8 -5.567 1.170 -8.682 1.00 0.00 C ATOM 132 CE LYS A 8 -4.095 1.342 -9.057 1.00 0.00 C ATOM 133 NZ LYS A 8 -3.870 2.723 -9.570 1.00 0.00 N ATOM 0 H LYS A 8 -4.889 -2.962 -6.642 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.014 -0.942 -6.982 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.563 -0.989 -7.972 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.221 -2.122 -9.136 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.821 -0.233 -10.303 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.174 -0.179 -9.190 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.153 2.002 -9.073 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.681 1.182 -7.598 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.464 1.158 -8.188 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.814 0.611 -9.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.869 2.840 -9.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.462 2.882 -10.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.122 3.412 -8.833 1.00 0.00 H new ATOM 147 N SER A 9 -7.825 -3.813 -7.467 1.00 0.00 N ATOM 148 CA SER A 9 -8.795 -4.763 -8.081 1.00 0.00 C ATOM 149 C SER A 9 -10.209 -4.463 -7.570 1.00 0.00 C ATOM 150 O SER A 9 -11.115 -4.212 -8.339 1.00 0.00 O ATOM 151 CB SER A 9 -8.405 -6.198 -7.715 1.00 0.00 C ATOM 152 OG SER A 9 -9.281 -6.687 -6.706 1.00 0.00 O ATOM 0 H SER A 9 -7.463 -4.090 -6.555 1.00 0.00 H new ATOM 0 HA SER A 9 -8.777 -4.649 -9.165 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.457 -6.836 -8.597 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.374 -6.227 -7.361 1.00 0.00 H new ATOM 0 HG SER A 9 -9.378 -7.658 -6.799 1.00 0.00 H new ATOM 158 N ASP A 10 -10.408 -4.491 -6.279 1.00 0.00 N ATOM 159 CA ASP A 10 -11.767 -4.212 -5.732 1.00 0.00 C ATOM 160 C ASP A 10 -11.731 -2.948 -4.866 1.00 0.00 C ATOM 161 O ASP A 10 -12.730 -2.277 -4.695 1.00 0.00 O ATOM 162 CB ASP A 10 -12.232 -5.397 -4.887 1.00 0.00 C ATOM 163 CG ASP A 10 -11.306 -5.555 -3.684 1.00 0.00 C ATOM 164 OD1 ASP A 10 -11.522 -4.865 -2.704 1.00 0.00 O ATOM 165 OD2 ASP A 10 -10.395 -6.360 -3.765 1.00 0.00 O ATOM 0 H ASP A 10 -9.691 -4.694 -5.582 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.461 -4.060 -6.559 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.257 -5.239 -4.553 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.228 -6.308 -5.485 1.00 0.00 H new ATOM 170 N GLY A 11 -10.590 -2.611 -4.320 1.00 0.00 N ATOM 171 CA GLY A 11 -10.510 -1.383 -3.474 1.00 0.00 C ATOM 172 C GLY A 11 -10.395 -1.765 -1.994 1.00 0.00 C ATOM 173 O GLY A 11 -10.623 -0.955 -1.118 1.00 0.00 O ATOM 0 H GLY A 11 -9.717 -3.129 -4.422 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.649 -0.784 -3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -11.396 -0.767 -3.630 1.00 0.00 H new ATOM 177 N CYS A 12 -10.041 -2.988 -1.705 1.00 0.00 N ATOM 178 CA CYS A 12 -9.909 -3.408 -0.276 1.00 0.00 C ATOM 179 C CYS A 12 -8.467 -3.181 0.190 1.00 0.00 C ATOM 180 O CYS A 12 -7.645 -2.665 -0.541 1.00 0.00 O ATOM 181 CB CYS A 12 -10.255 -4.893 -0.144 1.00 0.00 C ATOM 182 SG CYS A 12 -12.052 -5.086 -0.031 1.00 0.00 S ATOM 0 H CYS A 12 -9.838 -3.714 -2.392 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.590 -2.820 0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.873 -5.444 -1.003 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.777 -5.311 0.742 1.00 0.00 H new ATOM 187 N LYS A 13 -8.148 -3.563 1.400 1.00 0.00 N ATOM 188 CA LYS A 13 -6.755 -3.363 1.897 1.00 0.00 C ATOM 189 C LYS A 13 -5.772 -3.960 0.892 1.00 0.00 C ATOM 190 O LYS A 13 -6.159 -4.652 -0.029 1.00 0.00 O ATOM 191 CB LYS A 13 -6.583 -4.062 3.247 1.00 0.00 C ATOM 192 CG LYS A 13 -6.316 -3.018 4.330 1.00 0.00 C ATOM 193 CD LYS A 13 -7.373 -3.140 5.425 1.00 0.00 C ATOM 194 CE LYS A 13 -7.081 -4.375 6.280 1.00 0.00 C ATOM 195 NZ LYS A 13 -7.132 -4.001 7.722 1.00 0.00 N ATOM 0 H LYS A 13 -8.788 -4.002 2.062 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.562 -2.297 2.015 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.479 -4.633 3.490 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.757 -4.771 3.199 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.321 -3.162 4.752 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.337 -2.017 3.899 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.372 -2.245 6.047 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.365 -3.218 4.981 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.810 -5.157 6.070 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.099 -4.779 6.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.934 -4.839 8.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.420 -3.268 7.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.078 -3.635 7.952 1.00 0.00 H new ATOM 209 N TYR A 14 -4.502 -3.702 1.056 1.00 0.00 N ATOM 210 CA TYR A 14 -3.508 -4.258 0.107 1.00 0.00 C ATOM 211 C TYR A 14 -2.983 -5.584 0.645 1.00 0.00 C ATOM 212 O TYR A 14 -2.534 -5.677 1.771 1.00 0.00 O ATOM 213 CB TYR A 14 -2.353 -3.277 -0.043 1.00 0.00 C ATOM 214 CG TYR A 14 -1.697 -3.471 -1.389 1.00 0.00 C ATOM 215 CD1 TYR A 14 -0.846 -4.561 -1.607 1.00 0.00 C ATOM 216 CD2 TYR A 14 -1.943 -2.558 -2.419 1.00 0.00 C ATOM 217 CE1 TYR A 14 -0.241 -4.736 -2.859 1.00 0.00 C ATOM 218 CE2 TYR A 14 -1.337 -2.731 -3.668 1.00 0.00 C ATOM 219 CZ TYR A 14 -0.486 -3.820 -3.889 1.00 0.00 C ATOM 220 OH TYR A 14 0.111 -3.990 -5.122 1.00 0.00 O ATOM 0 H TYR A 14 -4.115 -3.130 1.807 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.977 -4.420 -0.863 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.717 -2.254 0.052 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.625 -3.432 0.754 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.656 -5.266 -0.811 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.601 -1.719 -2.250 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.414 -5.577 -3.029 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.526 -2.024 -4.462 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.166 -3.267 -5.722 1.00 0.00 H new ATOM 230 N ASP A 15 -3.038 -6.612 -0.148 1.00 0.00 N ATOM 231 CA ASP A 15 -2.549 -7.936 0.313 1.00 0.00 C ATOM 232 C ASP A 15 -1.145 -8.186 -0.248 1.00 0.00 C ATOM 233 O ASP A 15 -0.658 -7.464 -1.096 1.00 0.00 O ATOM 234 CB ASP A 15 -3.534 -9.028 -0.165 1.00 0.00 C ATOM 235 CG ASP A 15 -2.804 -10.349 -0.457 1.00 0.00 C ATOM 236 OD1 ASP A 15 -2.201 -10.447 -1.513 1.00 0.00 O ATOM 237 OD2 ASP A 15 -2.866 -11.235 0.379 1.00 0.00 O ATOM 0 H ASP A 15 -3.402 -6.592 -1.100 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.494 -7.961 1.401 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.296 -9.192 0.597 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -4.049 -8.688 -1.064 1.00 0.00 H new ATOM 242 N CYS A 16 -0.511 -9.218 0.216 1.00 0.00 N ATOM 243 CA CYS A 16 0.848 -9.558 -0.276 1.00 0.00 C ATOM 244 C CYS A 16 1.049 -11.064 -0.071 1.00 0.00 C ATOM 245 O CYS A 16 0.436 -11.664 0.788 1.00 0.00 O ATOM 246 CB CYS A 16 1.903 -8.707 0.485 1.00 0.00 C ATOM 247 SG CYS A 16 3.034 -9.734 1.483 1.00 0.00 S ATOM 0 H CYS A 16 -0.881 -9.851 0.926 1.00 0.00 H new ATOM 0 HA CYS A 16 0.965 -9.330 -1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.482 -8.125 -0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.393 -7.996 1.135 1.00 0.00 H new ATOM 252 N PHE A 17 1.875 -11.688 -0.855 1.00 0.00 N ATOM 253 CA PHE A 17 2.069 -13.153 -0.690 1.00 0.00 C ATOM 254 C PHE A 17 3.361 -13.436 0.084 1.00 0.00 C ATOM 255 O PHE A 17 3.340 -13.651 1.276 1.00 0.00 O ATOM 256 CB PHE A 17 2.124 -13.815 -2.072 1.00 0.00 C ATOM 257 CG PHE A 17 2.175 -15.315 -1.914 1.00 0.00 C ATOM 258 CD1 PHE A 17 1.387 -15.943 -0.944 1.00 0.00 C ATOM 259 CD2 PHE A 17 3.011 -16.079 -2.739 1.00 0.00 C ATOM 260 CE1 PHE A 17 1.433 -17.334 -0.797 1.00 0.00 C ATOM 261 CE2 PHE A 17 3.056 -17.471 -2.592 1.00 0.00 C ATOM 262 CZ PHE A 17 2.268 -18.099 -1.620 1.00 0.00 C ATOM 0 H PHE A 17 2.422 -11.253 -1.598 1.00 0.00 H new ATOM 0 HA PHE A 17 1.233 -13.565 -0.124 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.250 -13.531 -2.658 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.001 -13.467 -2.618 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.743 -15.354 -0.308 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.620 -15.595 -3.488 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.824 -17.818 -0.048 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.699 -18.060 -3.229 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.304 -19.172 -1.505 1.00 0.00 H new ATOM 272 N TRP A 18 4.482 -13.451 -0.575 1.00 0.00 N ATOM 273 CA TRP A 18 5.752 -13.734 0.140 1.00 0.00 C ATOM 274 C TRP A 18 6.341 -12.433 0.688 1.00 0.00 C ATOM 275 O TRP A 18 6.460 -11.447 -0.013 1.00 0.00 O ATOM 276 CB TRP A 18 6.734 -14.382 -0.832 1.00 0.00 C ATOM 277 CG TRP A 18 7.764 -15.159 -0.077 1.00 0.00 C ATOM 278 CD1 TRP A 18 9.079 -15.166 -0.372 1.00 0.00 C ATOM 279 CD2 TRP A 18 7.597 -16.044 1.076 1.00 0.00 C ATOM 280 NE1 TRP A 18 9.737 -15.986 0.527 1.00 0.00 N ATOM 281 CE2 TRP A 18 8.866 -16.550 1.438 1.00 0.00 C ATOM 282 CE3 TRP A 18 6.479 -16.449 1.839 1.00 0.00 C ATOM 283 CZ2 TRP A 18 9.027 -17.424 2.513 1.00 0.00 C ATOM 284 CZ3 TRP A 18 6.641 -17.331 2.923 1.00 0.00 C ATOM 285 CH2 TRP A 18 7.912 -17.815 3.258 1.00 0.00 C ATOM 0 H TRP A 18 4.574 -13.280 -1.576 1.00 0.00 H new ATOM 0 HA TRP A 18 5.562 -14.410 0.974 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.200 -15.041 -1.517 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.217 -13.616 -1.439 1.00 0.00 H new ATOM 0 HD1 TRP A 18 9.544 -14.620 -1.180 1.00 0.00 H new ATOM 0 HE1 TRP A 18 10.743 -16.154 0.518 1.00 0.00 H new ATOM 0 HE3 TRP A 18 5.495 -16.080 1.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 10.008 -17.796 2.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.781 -17.637 3.500 1.00 0.00 H new ATOM 0 HH2 TRP A 18 8.030 -18.491 4.092 1.00 0.00 H new ATOM 296 N LEU A 19 6.711 -12.425 1.941 1.00 0.00 N ATOM 297 CA LEU A 19 7.293 -11.193 2.544 1.00 0.00 C ATOM 298 C LEU A 19 8.709 -10.979 2.007 1.00 0.00 C ATOM 299 O LEU A 19 9.506 -11.895 1.951 1.00 0.00 O ATOM 300 CB LEU A 19 7.350 -11.347 4.065 1.00 0.00 C ATOM 301 CG LEU A 19 5.932 -11.427 4.628 1.00 0.00 C ATOM 302 CD1 LEU A 19 5.924 -12.347 5.850 1.00 0.00 C ATOM 303 CD2 LEU A 19 5.467 -10.027 5.043 1.00 0.00 C ATOM 0 H LEU A 19 6.635 -13.221 2.574 1.00 0.00 H new ATOM 0 HA LEU A 19 6.671 -10.337 2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.907 -12.246 4.329 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.880 -10.503 4.506 1.00 0.00 H new ATOM 0 HG LEU A 19 5.260 -11.823 3.867 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.913 -12.406 6.254 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.257 -13.343 5.558 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.596 -11.948 6.610 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.455 -10.084 5.445 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.138 -9.632 5.805 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.476 -9.368 4.175 1.00 0.00 H new ATOM 315 N GLY A 20 9.030 -9.778 1.617 1.00 0.00 N ATOM 316 CA GLY A 20 10.396 -9.507 1.088 1.00 0.00 C ATOM 317 C GLY A 20 10.488 -8.051 0.637 1.00 0.00 C ATOM 318 O GLY A 20 9.501 -7.343 0.585 1.00 0.00 O ATOM 0 H GLY A 20 8.406 -8.972 1.641 1.00 0.00 H new ATOM 0 HA2 GLY A 20 11.142 -9.708 1.857 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.612 -10.172 0.252 1.00 0.00 H new ATOM 322 N LYS A 21 11.664 -7.596 0.308 1.00 0.00 N ATOM 323 CA LYS A 21 11.809 -6.186 -0.139 1.00 0.00 C ATOM 324 C LYS A 21 11.880 -6.140 -1.663 1.00 0.00 C ATOM 325 O LYS A 21 12.735 -5.496 -2.238 1.00 0.00 O ATOM 326 CB LYS A 21 13.083 -5.587 0.459 1.00 0.00 C ATOM 327 CG LYS A 21 12.704 -4.517 1.485 1.00 0.00 C ATOM 328 CD LYS A 21 13.393 -3.197 1.129 1.00 0.00 C ATOM 329 CE LYS A 21 14.458 -2.878 2.180 1.00 0.00 C ATOM 330 NZ LYS A 21 15.810 -3.125 1.606 1.00 0.00 N ATOM 0 H LYS A 21 12.528 -8.138 0.330 1.00 0.00 H new ATOM 0 HA LYS A 21 10.949 -5.607 0.198 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.678 -6.368 0.933 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.698 -5.151 -0.328 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.623 -4.381 1.501 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.001 -4.836 2.484 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.850 -3.268 0.142 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.659 -2.392 1.083 1.00 0.00 H new ATOM 0 HE2 LYS A 21 14.370 -1.839 2.499 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.308 -3.497 3.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 16.535 -2.908 2.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 15.890 -4.122 1.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 15.950 -2.517 0.774 1.00 0.00 H new ATOM 344 N ASN A 22 10.979 -6.814 -2.318 1.00 0.00 N ATOM 345 CA ASN A 22 10.973 -6.812 -3.807 1.00 0.00 C ATOM 346 C ASN A 22 9.536 -6.934 -4.291 1.00 0.00 C ATOM 347 O ASN A 22 9.242 -7.619 -5.249 1.00 0.00 O ATOM 348 CB ASN A 22 11.790 -7.994 -4.330 1.00 0.00 C ATOM 349 CG ASN A 22 13.161 -7.503 -4.796 1.00 0.00 C ATOM 350 OD1 ASN A 22 13.273 -6.446 -5.382 1.00 0.00 O ATOM 351 ND2 ASN A 22 14.218 -8.234 -4.560 1.00 0.00 N ATOM 0 H ASN A 22 10.242 -7.370 -1.884 1.00 0.00 H new ATOM 0 HA ASN A 22 11.414 -5.886 -4.175 1.00 0.00 H new ATOM 0 HB2 ASN A 22 11.908 -8.743 -3.547 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.265 -8.475 -5.155 1.00 0.00 H new ATOM 0 HD21 ASN A 22 15.137 -7.916 -4.868 1.00 0.00 H new ATOM 0 HD22 ASN A 22 14.124 -9.122 -4.068 1.00 0.00 H new ATOM 358 N GLU A 23 8.642 -6.273 -3.626 1.00 0.00 N ATOM 359 CA GLU A 23 7.212 -6.338 -4.027 1.00 0.00 C ATOM 360 C GLU A 23 6.845 -5.086 -4.820 1.00 0.00 C ATOM 361 O GLU A 23 7.373 -4.016 -4.588 1.00 0.00 O ATOM 362 CB GLU A 23 6.334 -6.421 -2.776 1.00 0.00 C ATOM 363 CG GLU A 23 5.128 -7.320 -3.055 1.00 0.00 C ATOM 364 CD GLU A 23 5.516 -8.781 -2.825 1.00 0.00 C ATOM 365 OE1 GLU A 23 6.488 -9.010 -2.126 1.00 0.00 O ATOM 366 OE2 GLU A 23 4.834 -9.644 -3.351 1.00 0.00 O ATOM 0 H GLU A 23 8.838 -5.685 -2.816 1.00 0.00 H new ATOM 0 HA GLU A 23 7.051 -7.221 -4.646 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.911 -6.818 -1.940 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.999 -5.425 -2.488 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.298 -7.046 -2.403 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.787 -7.181 -4.081 1.00 0.00 H new ATOM 373 N HIS A 24 5.935 -5.207 -5.748 1.00 0.00 N ATOM 374 CA HIS A 24 5.528 -4.018 -6.543 1.00 0.00 C ATOM 375 C HIS A 24 4.792 -3.041 -5.626 1.00 0.00 C ATOM 376 O HIS A 24 4.590 -1.891 -5.959 1.00 0.00 O ATOM 377 CB HIS A 24 4.604 -4.451 -7.687 1.00 0.00 C ATOM 378 CG HIS A 24 4.955 -3.684 -8.934 1.00 0.00 C ATOM 379 ND1 HIS A 24 4.300 -3.889 -10.140 1.00 0.00 N ATOM 380 CD2 HIS A 24 5.891 -2.711 -9.177 1.00 0.00 C ATOM 381 CE1 HIS A 24 4.848 -3.057 -11.045 1.00 0.00 C ATOM 382 NE2 HIS A 24 5.823 -2.317 -10.510 1.00 0.00 N ATOM 0 H HIS A 24 5.458 -6.076 -5.988 1.00 0.00 H new ATOM 0 HA HIS A 24 6.410 -3.536 -6.965 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.705 -5.522 -7.865 1.00 0.00 H new ATOM 0 HB3 HIS A 24 3.564 -4.270 -7.417 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.577 -2.311 -8.445 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.537 -2.995 -12.078 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.395 -1.614 -10.978 1.00 0.00 H new ATOM 390 N CYS A 25 4.398 -3.491 -4.462 1.00 0.00 N ATOM 391 CA CYS A 25 3.688 -2.587 -3.518 1.00 0.00 C ATOM 392 C CYS A 25 4.711 -1.680 -2.838 1.00 0.00 C ATOM 393 O CYS A 25 4.510 -0.489 -2.707 1.00 0.00 O ATOM 394 CB CYS A 25 2.962 -3.416 -2.457 1.00 0.00 C ATOM 395 SG CYS A 25 2.302 -2.310 -1.186 1.00 0.00 S ATOM 0 H CYS A 25 4.539 -4.444 -4.128 1.00 0.00 H new ATOM 0 HA CYS A 25 2.960 -1.986 -4.063 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.154 -3.987 -2.915 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.647 -4.136 -2.009 1.00 0.00 H new ATOM 400 N ASN A 26 5.815 -2.238 -2.415 1.00 0.00 N ATOM 401 CA ASN A 26 6.865 -1.414 -1.755 1.00 0.00 C ATOM 402 C ASN A 26 7.404 -0.401 -2.762 1.00 0.00 C ATOM 403 O ASN A 26 7.628 0.751 -2.443 1.00 0.00 O ATOM 404 CB ASN A 26 8.005 -2.324 -1.283 1.00 0.00 C ATOM 405 CG ASN A 26 7.488 -3.296 -0.215 1.00 0.00 C ATOM 406 OD1 ASN A 26 6.466 -2.960 0.524 1.00 0.00 O flip ATOM 407 ND2 ASN A 26 8.024 -4.374 -0.052 1.00 0.00 N flip ATOM 0 H ASN A 26 6.033 -3.231 -2.499 1.00 0.00 H new ATOM 0 HA ASN A 26 6.442 -0.892 -0.897 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.411 -2.880 -2.128 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.818 -1.722 -0.877 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.823 -4.639 -0.628 1.00 0.00 H new ATOM 0 HD22 ASN A 26 7.675 -5.014 0.661 1.00 0.00 H new ATOM 414 N THR A 27 7.605 -0.818 -3.983 1.00 0.00 N ATOM 415 CA THR A 27 8.119 0.125 -5.014 1.00 0.00 C ATOM 416 C THR A 27 7.055 1.184 -5.297 1.00 0.00 C ATOM 417 O THR A 27 7.348 2.357 -5.419 1.00 0.00 O ATOM 418 CB THR A 27 8.428 -0.643 -6.301 1.00 0.00 C ATOM 419 OG1 THR A 27 9.545 -1.494 -6.086 1.00 0.00 O ATOM 420 CG2 THR A 27 8.747 0.346 -7.425 1.00 0.00 C ATOM 0 H THR A 27 7.435 -1.769 -4.309 1.00 0.00 H new ATOM 0 HA THR A 27 9.029 0.604 -4.652 1.00 0.00 H new ATOM 0 HB THR A 27 7.562 -1.242 -6.583 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.743 -1.988 -6.909 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.967 -0.203 -8.341 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.890 0.998 -7.590 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.612 0.947 -7.146 1.00 0.00 H new ATOM 428 N GLU A 28 5.817 0.779 -5.403 1.00 0.00 N ATOM 429 CA GLU A 28 4.734 1.762 -5.676 1.00 0.00 C ATOM 430 C GLU A 28 4.566 2.674 -4.459 1.00 0.00 C ATOM 431 O GLU A 28 4.086 3.785 -4.566 1.00 0.00 O ATOM 432 CB GLU A 28 3.424 1.019 -5.964 1.00 0.00 C ATOM 433 CG GLU A 28 3.373 0.647 -7.450 1.00 0.00 C ATOM 434 CD GLU A 28 2.204 -0.307 -7.705 1.00 0.00 C ATOM 435 OE1 GLU A 28 1.608 -0.757 -6.740 1.00 0.00 O ATOM 436 OE2 GLU A 28 1.924 -0.574 -8.864 1.00 0.00 O ATOM 0 H GLU A 28 5.511 -0.190 -5.312 1.00 0.00 H new ATOM 0 HA GLU A 28 4.994 2.366 -6.546 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.358 0.121 -5.349 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.571 1.646 -5.704 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.260 1.546 -8.056 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.310 0.177 -7.749 1.00 0.00 H new ATOM 443 N CYS A 29 4.981 2.223 -3.301 1.00 0.00 N ATOM 444 CA CYS A 29 4.864 3.081 -2.089 1.00 0.00 C ATOM 445 C CYS A 29 5.973 4.132 -2.138 1.00 0.00 C ATOM 446 O CYS A 29 5.872 5.188 -1.549 1.00 0.00 O ATOM 447 CB CYS A 29 5.013 2.227 -0.818 1.00 0.00 C ATOM 448 SG CYS A 29 4.561 3.217 0.636 1.00 0.00 S ATOM 0 H CYS A 29 5.393 1.303 -3.146 1.00 0.00 H new ATOM 0 HA CYS A 29 3.886 3.562 -2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.375 1.345 -0.883 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.039 1.872 -0.724 1.00 0.00 H new ATOM 453 N LYS A 30 7.031 3.846 -2.857 1.00 0.00 N ATOM 454 CA LYS A 30 8.153 4.823 -2.971 1.00 0.00 C ATOM 455 C LYS A 30 7.914 5.726 -4.187 1.00 0.00 C ATOM 456 O LYS A 30 8.669 6.640 -4.450 1.00 0.00 O ATOM 457 CB LYS A 30 9.476 4.063 -3.148 1.00 0.00 C ATOM 458 CG LYS A 30 10.644 4.961 -2.729 1.00 0.00 C ATOM 459 CD LYS A 30 11.862 4.669 -3.612 1.00 0.00 C ATOM 460 CE LYS A 30 12.871 3.826 -2.829 1.00 0.00 C ATOM 461 NZ LYS A 30 13.556 2.883 -3.758 1.00 0.00 N ATOM 0 H LYS A 30 7.164 2.975 -3.370 1.00 0.00 H new ATOM 0 HA LYS A 30 8.203 5.432 -2.068 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.468 3.154 -2.546 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.595 3.756 -4.187 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.360 6.009 -2.820 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.892 4.787 -1.682 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.552 4.140 -4.513 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.324 5.603 -3.933 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.603 4.472 -2.344 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.363 3.272 -2.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.242 2.309 -3.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.852 2.259 -4.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.053 3.422 -4.496 1.00 0.00 H new ATOM 475 N ALA A 31 6.869 5.474 -4.935 1.00 0.00 N ATOM 476 CA ALA A 31 6.586 6.315 -6.133 1.00 0.00 C ATOM 477 C ALA A 31 6.115 7.701 -5.689 1.00 0.00 C ATOM 478 O ALA A 31 6.223 8.065 -4.535 1.00 0.00 O ATOM 479 CB ALA A 31 5.493 5.655 -6.975 1.00 0.00 C ATOM 0 H ALA A 31 6.201 4.722 -4.766 1.00 0.00 H new ATOM 0 HA ALA A 31 7.495 6.413 -6.726 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.287 6.271 -7.851 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.827 4.668 -7.296 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.585 5.555 -6.380 1.00 0.00 H new ATOM 485 N LYS A 32 5.599 8.475 -6.601 1.00 0.00 N ATOM 486 CA LYS A 32 5.125 9.841 -6.240 1.00 0.00 C ATOM 487 C LYS A 32 3.645 9.792 -5.850 1.00 0.00 C ATOM 488 O LYS A 32 3.112 10.728 -5.289 1.00 0.00 O ATOM 489 CB LYS A 32 5.308 10.781 -7.439 1.00 0.00 C ATOM 490 CG LYS A 32 4.236 10.482 -8.493 1.00 0.00 C ATOM 491 CD LYS A 32 4.323 11.511 -9.623 1.00 0.00 C ATOM 492 CE LYS A 32 3.567 12.782 -9.221 1.00 0.00 C ATOM 493 NZ LYS A 32 4.175 13.962 -9.903 1.00 0.00 N ATOM 0 H LYS A 32 5.484 8.221 -7.582 1.00 0.00 H new ATOM 0 HA LYS A 32 5.706 10.210 -5.395 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.235 11.819 -7.115 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.301 10.651 -7.868 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.374 9.477 -8.892 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.246 10.511 -8.037 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.366 11.747 -9.833 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.899 11.098 -10.538 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.515 12.693 -9.494 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.606 12.914 -8.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.661 14.824 -9.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.172 14.050 -9.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.116 13.836 -10.934 1.00 0.00 H new ATOM 507 N ASN A 33 2.980 8.716 -6.145 1.00 0.00 N ATOM 508 CA ASN A 33 1.534 8.615 -5.795 1.00 0.00 C ATOM 509 C ASN A 33 1.391 8.231 -4.320 1.00 0.00 C ATOM 510 O ASN A 33 0.310 8.246 -3.766 1.00 0.00 O ATOM 511 CB ASN A 33 0.867 7.550 -6.671 1.00 0.00 C ATOM 512 CG ASN A 33 1.465 6.179 -6.349 1.00 0.00 C ATOM 513 OD1 ASN A 33 2.397 5.744 -6.995 1.00 0.00 O ATOM 514 ND2 ASN A 33 0.966 5.474 -5.370 1.00 0.00 N ATOM 0 H ASN A 33 3.372 7.899 -6.614 1.00 0.00 H new ATOM 0 HA ASN A 33 1.051 9.577 -5.967 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.209 7.540 -6.495 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.015 7.785 -7.725 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.359 4.559 -5.148 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.183 5.838 -4.827 1.00 0.00 H new ATOM 521 N GLN A 34 2.476 7.895 -3.674 1.00 0.00 N ATOM 522 CA GLN A 34 2.397 7.520 -2.233 1.00 0.00 C ATOM 523 C GLN A 34 3.181 8.541 -1.406 1.00 0.00 C ATOM 524 O GLN A 34 2.625 9.256 -0.595 1.00 0.00 O ATOM 525 CB GLN A 34 2.993 6.123 -2.027 1.00 0.00 C ATOM 526 CG GLN A 34 1.861 5.097 -1.914 1.00 0.00 C ATOM 527 CD GLN A 34 1.544 4.838 -0.438 1.00 0.00 C ATOM 528 OE1 GLN A 34 1.816 3.672 0.080 1.00 0.00 O flip ATOM 529 NE2 GLN A 34 1.039 5.705 0.248 1.00 0.00 N flip ATOM 0 H GLN A 34 3.411 7.864 -4.081 1.00 0.00 H new ATOM 0 HA GLN A 34 1.355 7.512 -1.915 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.647 5.868 -2.861 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.605 6.106 -1.125 1.00 0.00 H new ATOM 0 HG2 GLN A 34 0.972 5.464 -2.428 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.150 4.167 -2.402 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.826 6.617 -0.157 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.828 5.521 1.229 1.00 0.00 H new ATOM 538 N GLY A 35 4.467 8.622 -1.611 1.00 0.00 N ATOM 539 CA GLY A 35 5.283 9.602 -0.843 1.00 0.00 C ATOM 540 C GLY A 35 6.266 8.860 0.063 1.00 0.00 C ATOM 541 O GLY A 35 7.467 8.951 -0.102 1.00 0.00 O ATOM 0 H GLY A 35 4.987 8.051 -2.277 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.826 10.253 -1.528 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.633 10.240 -0.244 1.00 0.00 H new ATOM 545 N GLY A 36 5.769 8.127 1.021 1.00 0.00 N ATOM 546 CA GLY A 36 6.678 7.381 1.939 1.00 0.00 C ATOM 547 C GLY A 36 7.605 6.481 1.120 1.00 0.00 C ATOM 548 O GLY A 36 7.314 6.139 -0.007 1.00 0.00 O ATOM 0 H GLY A 36 4.773 8.012 1.208 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.265 8.081 2.534 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.094 6.781 2.637 1.00 0.00 H new ATOM 552 N SER A 37 8.722 6.097 1.674 1.00 0.00 N ATOM 553 CA SER A 37 9.663 5.219 0.918 1.00 0.00 C ATOM 554 C SER A 37 10.058 4.014 1.781 1.00 0.00 C ATOM 555 O SER A 37 10.371 2.955 1.276 1.00 0.00 O ATOM 556 CB SER A 37 10.917 6.012 0.547 1.00 0.00 C ATOM 557 OG SER A 37 11.511 6.530 1.731 1.00 0.00 O ATOM 0 H SER A 37 9.024 6.352 2.614 1.00 0.00 H new ATOM 0 HA SER A 37 9.172 4.866 0.011 1.00 0.00 H new ATOM 0 HB2 SER A 37 11.625 5.371 0.021 1.00 0.00 H new ATOM 0 HB3 SER A 37 10.660 6.826 -0.131 1.00 0.00 H new ATOM 0 HG SER A 37 12.316 7.038 1.498 1.00 0.00 H new ATOM 563 N TYR A 38 10.055 4.170 3.077 1.00 0.00 N ATOM 564 CA TYR A 38 10.435 3.039 3.971 1.00 0.00 C ATOM 565 C TYR A 38 9.184 2.243 4.361 1.00 0.00 C ATOM 566 O TYR A 38 8.340 2.716 5.096 1.00 0.00 O ATOM 567 CB TYR A 38 11.101 3.603 5.229 1.00 0.00 C ATOM 568 CG TYR A 38 11.416 2.482 6.188 1.00 0.00 C ATOM 569 CD1 TYR A 38 10.418 1.981 7.030 1.00 0.00 C ATOM 570 CD2 TYR A 38 12.709 1.948 6.237 1.00 0.00 C ATOM 571 CE1 TYR A 38 10.713 0.943 7.922 1.00 0.00 C ATOM 572 CE2 TYR A 38 13.004 0.911 7.130 1.00 0.00 C ATOM 573 CZ TYR A 38 12.006 0.409 7.973 1.00 0.00 C ATOM 574 OH TYR A 38 12.296 -0.613 8.852 1.00 0.00 O ATOM 0 H TYR A 38 9.805 5.035 3.557 1.00 0.00 H new ATOM 0 HA TYR A 38 11.128 2.377 3.452 1.00 0.00 H new ATOM 0 HB2 TYR A 38 12.016 4.132 4.961 1.00 0.00 H new ATOM 0 HB3 TYR A 38 10.442 4.328 5.707 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.421 2.394 6.992 1.00 0.00 H new ATOM 0 HD2 TYR A 38 13.479 2.336 5.586 1.00 0.00 H new ATOM 0 HE1 TYR A 38 9.943 0.554 8.571 1.00 0.00 H new ATOM 0 HE2 TYR A 38 14.001 0.499 7.168 1.00 0.00 H new ATOM 0 HH TYR A 38 13.238 -0.868 8.758 1.00 0.00 H new ATOM 584 N GLY A 39 9.059 1.034 3.874 1.00 0.00 N ATOM 585 CA GLY A 39 7.864 0.205 4.218 1.00 0.00 C ATOM 586 C GLY A 39 8.012 -1.188 3.600 1.00 0.00 C ATOM 587 O GLY A 39 8.819 -1.402 2.716 1.00 0.00 O ATOM 0 H GLY A 39 9.733 0.585 3.253 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.763 0.125 5.300 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.957 0.684 3.848 1.00 0.00 H new ATOM 591 N TYR A 40 7.243 -2.142 4.058 1.00 0.00 N ATOM 592 CA TYR A 40 7.348 -3.520 3.493 1.00 0.00 C ATOM 593 C TYR A 40 6.038 -4.265 3.701 1.00 0.00 C ATOM 594 O TYR A 40 5.057 -3.710 4.156 1.00 0.00 O ATOM 595 CB TYR A 40 8.463 -4.286 4.208 1.00 0.00 C ATOM 596 CG TYR A 40 8.370 -4.044 5.700 1.00 0.00 C ATOM 597 CD1 TYR A 40 7.260 -4.510 6.422 1.00 0.00 C ATOM 598 CD2 TYR A 40 9.394 -3.358 6.365 1.00 0.00 C ATOM 599 CE1 TYR A 40 7.179 -4.287 7.803 1.00 0.00 C ATOM 600 CE2 TYR A 40 9.312 -3.138 7.746 1.00 0.00 C ATOM 601 CZ TYR A 40 8.205 -3.602 8.463 1.00 0.00 C ATOM 602 OH TYR A 40 8.123 -3.385 9.824 1.00 0.00 O ATOM 0 H TYR A 40 6.549 -2.027 4.797 1.00 0.00 H new ATOM 0 HA TYR A 40 7.568 -3.447 2.428 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.379 -5.352 3.996 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.436 -3.963 3.837 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.469 -5.040 5.913 1.00 0.00 H new ATOM 0 HD2 TYR A 40 10.249 -2.998 5.812 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.324 -4.644 8.358 1.00 0.00 H new ATOM 0 HE2 TYR A 40 10.104 -2.610 8.257 1.00 0.00 H new ATOM 0 HH TYR A 40 7.219 -3.600 10.136 1.00 0.00 H new ATOM 612 N CYS A 41 6.018 -5.531 3.388 1.00 0.00 N ATOM 613 CA CYS A 41 4.777 -6.323 3.589 1.00 0.00 C ATOM 614 C CYS A 41 4.724 -6.757 5.050 1.00 0.00 C ATOM 615 O CYS A 41 5.605 -7.435 5.537 1.00 0.00 O ATOM 616 CB CYS A 41 4.780 -7.562 2.686 1.00 0.00 C ATOM 617 SG CYS A 41 3.386 -8.631 3.139 1.00 0.00 S ATOM 0 H CYS A 41 6.807 -6.049 3.002 1.00 0.00 H new ATOM 0 HA CYS A 41 3.907 -5.716 3.336 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.702 -7.265 1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.720 -8.104 2.794 1.00 0.00 H new ATOM 622 N TYR A 42 3.711 -6.365 5.758 1.00 0.00 N ATOM 623 CA TYR A 42 3.623 -6.748 7.189 1.00 0.00 C ATOM 624 C TYR A 42 2.717 -7.971 7.339 1.00 0.00 C ATOM 625 O TYR A 42 1.531 -7.855 7.574 1.00 0.00 O ATOM 626 CB TYR A 42 3.067 -5.580 7.978 1.00 0.00 C ATOM 627 CG TYR A 42 3.751 -5.496 9.326 1.00 0.00 C ATOM 628 CD1 TYR A 42 3.989 -6.660 10.067 1.00 0.00 C ATOM 629 CD2 TYR A 42 4.139 -4.248 9.836 1.00 0.00 C ATOM 630 CE1 TYR A 42 4.616 -6.578 11.316 1.00 0.00 C ATOM 631 CE2 TYR A 42 4.768 -4.170 11.086 1.00 0.00 C ATOM 632 CZ TYR A 42 5.005 -5.334 11.825 1.00 0.00 C ATOM 633 OH TYR A 42 5.622 -5.254 13.057 1.00 0.00 O ATOM 0 H TYR A 42 2.939 -5.796 5.410 1.00 0.00 H new ATOM 0 HA TYR A 42 4.613 -7.000 7.569 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.218 -4.652 7.426 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.992 -5.700 8.113 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.689 -7.621 9.675 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.953 -3.349 9.267 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.800 -7.476 11.887 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.070 -3.210 11.479 1.00 0.00 H new ATOM 0 HH TYR A 42 5.827 -4.317 13.260 1.00 0.00 H new ATOM 643 N ALA A 43 3.287 -9.147 7.188 1.00 0.00 N ATOM 644 CA ALA A 43 2.504 -10.415 7.301 1.00 0.00 C ATOM 645 C ALA A 43 1.893 -10.734 5.955 1.00 0.00 C ATOM 646 O ALA A 43 2.163 -11.751 5.352 1.00 0.00 O ATOM 647 CB ALA A 43 1.396 -10.263 8.349 1.00 0.00 C ATOM 0 H ALA A 43 4.278 -9.279 6.988 1.00 0.00 H new ATOM 0 HA ALA A 43 3.166 -11.224 7.610 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.833 -11.194 8.421 1.00 0.00 H new ATOM 0 HB2 ALA A 43 1.840 -10.031 9.317 1.00 0.00 H new ATOM 0 HB3 ALA A 43 0.725 -9.456 8.055 1.00 0.00 H new ATOM 653 N PHE A 44 1.087 -9.856 5.489 1.00 0.00 N ATOM 654 CA PHE A 44 0.422 -10.043 4.165 1.00 0.00 C ATOM 655 C PHE A 44 -0.234 -8.721 3.749 1.00 0.00 C ATOM 656 O PHE A 44 -1.181 -8.705 2.987 1.00 0.00 O ATOM 657 CB PHE A 44 -0.671 -11.117 4.275 1.00 0.00 C ATOM 658 CG PHE A 44 -0.055 -12.496 4.355 1.00 0.00 C ATOM 659 CD1 PHE A 44 0.909 -12.898 3.423 1.00 0.00 C ATOM 660 CD2 PHE A 44 -0.461 -13.379 5.364 1.00 0.00 C ATOM 661 CE1 PHE A 44 1.467 -14.182 3.504 1.00 0.00 C ATOM 662 CE2 PHE A 44 0.098 -14.659 5.444 1.00 0.00 C ATOM 663 CZ PHE A 44 1.062 -15.060 4.515 1.00 0.00 C ATOM 0 H PHE A 44 0.844 -8.989 5.969 1.00 0.00 H new ATOM 0 HA PHE A 44 1.165 -10.352 3.430 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.281 -10.933 5.159 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.334 -11.058 3.412 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.223 -12.220 2.643 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.207 -13.071 6.082 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.210 -14.493 2.785 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -0.215 -15.337 6.224 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.494 -16.048 4.578 1.00 0.00 H new ATOM 673 N ALA A 45 0.247 -7.609 4.252 1.00 0.00 N ATOM 674 CA ALA A 45 -0.370 -6.303 3.888 1.00 0.00 C ATOM 675 C ALA A 45 0.709 -5.333 3.409 1.00 0.00 C ATOM 676 O ALA A 45 1.841 -5.707 3.188 1.00 0.00 O ATOM 677 CB ALA A 45 -1.069 -5.715 5.115 1.00 0.00 C ATOM 0 H ALA A 45 1.036 -7.553 4.895 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.094 -6.458 3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.522 -4.759 4.852 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.843 -6.402 5.456 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.340 -5.565 5.912 1.00 0.00 H new ATOM 683 N CYS A 46 0.361 -4.086 3.251 1.00 0.00 N ATOM 684 CA CYS A 46 1.357 -3.082 2.791 1.00 0.00 C ATOM 685 C CYS A 46 1.497 -1.987 3.849 1.00 0.00 C ATOM 686 O CYS A 46 0.762 -1.018 3.861 1.00 0.00 O ATOM 687 CB CYS A 46 0.884 -2.466 1.476 1.00 0.00 C ATOM 688 SG CYS A 46 1.364 -3.544 0.107 1.00 0.00 S ATOM 0 H CYS A 46 -0.575 -3.719 3.422 1.00 0.00 H new ATOM 0 HA CYS A 46 2.322 -3.565 2.639 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.198 -2.336 1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.322 -1.476 1.346 1.00 0.00 H new ATOM 693 N TRP A 47 2.436 -2.139 4.739 1.00 0.00 N ATOM 694 CA TRP A 47 2.637 -1.119 5.808 1.00 0.00 C ATOM 695 C TRP A 47 3.595 -0.038 5.299 1.00 0.00 C ATOM 696 O TRP A 47 4.729 -0.315 4.961 1.00 0.00 O ATOM 697 CB TRP A 47 3.248 -1.803 7.036 1.00 0.00 C ATOM 698 CG TRP A 47 2.996 -0.981 8.259 1.00 0.00 C ATOM 699 CD1 TRP A 47 3.944 -0.614 9.154 1.00 0.00 C ATOM 700 CD2 TRP A 47 1.738 -0.425 8.744 1.00 0.00 C ATOM 701 NE1 TRP A 47 3.348 0.134 10.154 1.00 0.00 N ATOM 702 CE2 TRP A 47 1.989 0.279 9.944 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.417 -0.462 8.259 1.00 0.00 C ATOM 704 CZ2 TRP A 47 0.968 0.922 10.642 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.616 0.187 8.960 1.00 0.00 C ATOM 706 CH2 TRP A 47 -0.339 0.877 10.150 1.00 0.00 C ATOM 0 H TRP A 47 3.078 -2.931 4.773 1.00 0.00 H new ATOM 0 HA TRP A 47 1.683 -0.664 6.074 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.817 -2.796 7.161 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.320 -1.936 6.892 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.993 -0.864 9.097 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.850 0.530 10.949 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.195 -0.991 7.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 1.186 1.452 11.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.627 0.154 8.580 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.135 1.373 10.685 1.00 0.00 H new ATOM 717 N CYS A 48 3.155 1.193 5.244 1.00 0.00 N ATOM 718 CA CYS A 48 4.058 2.277 4.755 1.00 0.00 C ATOM 719 C CYS A 48 4.157 3.374 5.819 1.00 0.00 C ATOM 720 O CYS A 48 3.228 3.615 6.564 1.00 0.00 O ATOM 721 CB CYS A 48 3.501 2.867 3.454 1.00 0.00 C ATOM 722 SG CYS A 48 4.045 1.861 2.045 1.00 0.00 S ATOM 0 H CYS A 48 2.218 1.492 5.514 1.00 0.00 H new ATOM 0 HA CYS A 48 5.049 1.865 4.564 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.412 2.896 3.493 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.843 3.895 3.333 1.00 0.00 H new ATOM 727 N GLU A 49 5.278 4.042 5.898 1.00 0.00 N ATOM 728 CA GLU A 49 5.435 5.120 6.918 1.00 0.00 C ATOM 729 C GLU A 49 5.708 6.453 6.217 1.00 0.00 C ATOM 730 O GLU A 49 6.344 6.504 5.184 1.00 0.00 O ATOM 731 CB GLU A 49 6.616 4.784 7.837 1.00 0.00 C ATOM 732 CG GLU A 49 6.109 4.059 9.088 1.00 0.00 C ATOM 733 CD GLU A 49 6.964 4.462 10.293 1.00 0.00 C ATOM 734 OE1 GLU A 49 7.498 5.557 10.276 1.00 0.00 O ATOM 735 OE2 GLU A 49 7.069 3.666 11.212 1.00 0.00 O ATOM 0 H GLU A 49 6.091 3.888 5.301 1.00 0.00 H new ATOM 0 HA GLU A 49 4.520 5.197 7.506 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.334 4.157 7.308 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.139 5.697 8.121 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.064 4.311 9.269 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.155 2.980 8.940 1.00 0.00 H new ATOM 742 N GLY A 50 5.238 7.535 6.776 1.00 0.00 N ATOM 743 CA GLY A 50 5.478 8.864 6.146 1.00 0.00 C ATOM 744 C GLY A 50 4.412 9.131 5.081 1.00 0.00 C ATOM 745 O GLY A 50 4.698 9.646 4.018 1.00 0.00 O ATOM 0 H GLY A 50 4.698 7.556 7.641 1.00 0.00 H new ATOM 0 HA2 GLY A 50 5.452 9.647 6.904 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.470 8.890 5.695 1.00 0.00 H new ATOM 749 N LEU A 51 3.183 8.790 5.359 1.00 0.00 N ATOM 750 CA LEU A 51 2.101 9.029 4.362 1.00 0.00 C ATOM 751 C LEU A 51 1.306 10.278 4.774 1.00 0.00 C ATOM 752 O LEU A 51 0.709 10.302 5.830 1.00 0.00 O ATOM 753 CB LEU A 51 1.166 7.816 4.325 1.00 0.00 C ATOM 754 CG LEU A 51 1.912 6.625 3.726 1.00 0.00 C ATOM 755 CD1 LEU A 51 2.538 7.034 2.392 1.00 0.00 C ATOM 756 CD2 LEU A 51 3.014 6.185 4.692 1.00 0.00 C ATOM 0 H LEU A 51 2.882 8.357 6.232 1.00 0.00 H new ATOM 0 HA LEU A 51 2.536 9.180 3.374 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.822 7.576 5.331 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.281 8.042 3.731 1.00 0.00 H new ATOM 0 HG LEU A 51 1.217 5.802 3.562 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.070 6.184 1.964 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.754 7.354 1.705 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.236 7.855 2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.550 5.335 4.270 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.709 7.010 4.851 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.569 5.897 5.644 1.00 0.00 H new ATOM 768 N PRO A 52 1.321 11.285 3.929 1.00 0.00 N ATOM 769 CA PRO A 52 0.604 12.533 4.207 1.00 0.00 C ATOM 770 C PRO A 52 -0.893 12.258 4.383 1.00 0.00 C ATOM 771 O PRO A 52 -1.396 11.225 3.991 1.00 0.00 O ATOM 772 CB PRO A 52 0.853 13.418 2.976 1.00 0.00 C ATOM 773 CG PRO A 52 1.764 12.613 2.000 1.00 0.00 C ATOM 774 CD PRO A 52 2.043 11.249 2.651 1.00 0.00 C ATOM 0 HA PRO A 52 0.946 13.010 5.126 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.089 13.679 2.494 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.333 14.353 3.266 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.274 12.485 1.035 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.696 13.148 1.815 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.691 10.432 2.022 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.111 11.096 2.805 1.00 0.00 H new ATOM 782 N GLU A 53 -1.605 13.178 4.974 1.00 0.00 N ATOM 783 CA GLU A 53 -3.059 12.986 5.182 1.00 0.00 C ATOM 784 C GLU A 53 -3.774 12.980 3.821 1.00 0.00 C ATOM 785 O GLU A 53 -4.842 12.420 3.673 1.00 0.00 O ATOM 786 CB GLU A 53 -3.574 14.140 6.060 1.00 0.00 C ATOM 787 CG GLU A 53 -5.076 14.335 5.863 1.00 0.00 C ATOM 788 CD GLU A 53 -5.324 15.609 5.050 1.00 0.00 C ATOM 789 OE1 GLU A 53 -4.780 16.637 5.417 1.00 0.00 O ATOM 790 OE2 GLU A 53 -6.053 15.534 4.074 1.00 0.00 O ATOM 0 H GLU A 53 -1.233 14.061 5.323 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.256 12.035 5.676 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.363 13.929 7.108 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.046 15.060 5.808 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.501 13.474 5.347 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.574 14.405 6.830 1.00 0.00 H new ATOM 797 N SER A 54 -3.193 13.599 2.828 1.00 0.00 N ATOM 798 CA SER A 54 -3.847 13.629 1.485 1.00 0.00 C ATOM 799 C SER A 54 -3.358 12.448 0.638 1.00 0.00 C ATOM 800 O SER A 54 -3.304 12.524 -0.574 1.00 0.00 O ATOM 801 CB SER A 54 -3.501 14.943 0.779 1.00 0.00 C ATOM 802 OG SER A 54 -2.530 14.700 -0.234 1.00 0.00 O ATOM 0 H SER A 54 -2.297 14.084 2.887 1.00 0.00 H new ATOM 0 HA SER A 54 -4.927 13.554 1.611 1.00 0.00 H new ATOM 0 HB2 SER A 54 -4.398 15.379 0.340 1.00 0.00 H new ATOM 0 HB3 SER A 54 -3.116 15.665 1.500 1.00 0.00 H new ATOM 0 HG SER A 54 -2.934 14.173 -0.955 1.00 0.00 H new ATOM 808 N THR A 55 -3.006 11.358 1.259 1.00 0.00 N ATOM 809 CA THR A 55 -2.527 10.184 0.479 1.00 0.00 C ATOM 810 C THR A 55 -3.702 9.222 0.233 1.00 0.00 C ATOM 811 O THR A 55 -4.450 8.923 1.143 1.00 0.00 O ATOM 812 CB THR A 55 -1.431 9.462 1.268 1.00 0.00 C ATOM 813 OG1 THR A 55 -0.366 10.364 1.527 1.00 0.00 O ATOM 814 CG2 THR A 55 -0.907 8.276 0.458 1.00 0.00 C ATOM 0 H THR A 55 -3.029 11.229 2.271 1.00 0.00 H new ATOM 0 HA THR A 55 -2.125 10.519 -0.477 1.00 0.00 H new ATOM 0 HB THR A 55 -1.843 9.100 2.210 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.564 10.880 2.337 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.127 7.765 1.023 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.724 7.582 0.258 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.496 8.633 -0.486 1.00 0.00 H new ATOM 822 N PRO A 56 -3.832 8.766 -0.993 1.00 0.00 N ATOM 823 CA PRO A 56 -4.909 7.843 -1.365 1.00 0.00 C ATOM 824 C PRO A 56 -4.778 6.535 -0.580 1.00 0.00 C ATOM 825 O PRO A 56 -3.969 5.687 -0.898 1.00 0.00 O ATOM 826 CB PRO A 56 -4.716 7.588 -2.866 1.00 0.00 C ATOM 827 CG PRO A 56 -3.481 8.418 -3.325 1.00 0.00 C ATOM 828 CD PRO A 56 -2.925 9.138 -2.084 1.00 0.00 C ATOM 0 HA PRO A 56 -5.895 8.251 -1.144 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -4.558 6.527 -3.058 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -5.605 7.883 -3.423 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -2.723 7.769 -3.764 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -3.766 9.139 -4.092 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -1.903 8.826 -1.871 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -2.905 10.218 -2.230 1.00 0.00 H new ATOM 836 N THR A 57 -5.567 6.368 0.442 1.00 0.00 N ATOM 837 CA THR A 57 -5.488 5.119 1.246 1.00 0.00 C ATOM 838 C THR A 57 -6.871 4.786 1.800 1.00 0.00 C ATOM 839 O THR A 57 -7.665 5.664 2.076 1.00 0.00 O ATOM 840 CB THR A 57 -4.514 5.326 2.407 1.00 0.00 C ATOM 841 OG1 THR A 57 -4.092 6.685 2.427 1.00 0.00 O ATOM 842 CG2 THR A 57 -3.301 4.410 2.234 1.00 0.00 C ATOM 0 H THR A 57 -6.264 7.043 0.756 1.00 0.00 H new ATOM 0 HA THR A 57 -5.139 4.300 0.617 1.00 0.00 H new ATOM 0 HB THR A 57 -5.010 5.084 3.347 1.00 0.00 H new ATOM 0 HG1 THR A 57 -3.469 6.823 3.170 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.610 4.561 3.063 1.00 0.00 H new ATOM 0 HG22 THR A 57 -3.629 3.371 2.220 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.799 4.645 1.296 1.00 0.00 H new ATOM 850 N TYR A 58 -7.165 3.525 1.972 1.00 0.00 N ATOM 851 CA TYR A 58 -8.496 3.139 2.517 1.00 0.00 C ATOM 852 C TYR A 58 -8.840 4.070 3.690 1.00 0.00 C ATOM 853 O TYR A 58 -8.049 4.219 4.601 1.00 0.00 O ATOM 854 CB TYR A 58 -8.434 1.689 3.014 1.00 0.00 C ATOM 855 CG TYR A 58 -9.836 1.171 3.237 1.00 0.00 C ATOM 856 CD1 TYR A 58 -10.749 1.136 2.174 1.00 0.00 C ATOM 857 CD2 TYR A 58 -10.223 0.729 4.507 1.00 0.00 C ATOM 858 CE1 TYR A 58 -12.049 0.658 2.384 1.00 0.00 C ATOM 859 CE2 TYR A 58 -11.521 0.250 4.717 1.00 0.00 C ATOM 860 CZ TYR A 58 -12.435 0.214 3.655 1.00 0.00 C ATOM 861 OH TYR A 58 -13.716 -0.256 3.864 1.00 0.00 O ATOM 0 H TYR A 58 -6.541 2.747 1.758 1.00 0.00 H new ATOM 0 HA TYR A 58 -9.258 3.225 1.743 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.916 1.066 2.285 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -7.864 1.635 3.941 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -10.450 1.477 1.194 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.519 0.758 5.326 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -12.754 0.632 1.566 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -11.818 -0.092 5.697 1.00 0.00 H new ATOM 0 HH TYR A 58 -13.817 -0.525 4.801 1.00 0.00 H new ATOM 871 N PRO A 59 -10.016 4.665 3.652 1.00 0.00 N ATOM 872 CA PRO A 59 -11.012 4.434 2.590 1.00 0.00 C ATOM 873 C PRO A 59 -10.549 5.042 1.258 1.00 0.00 C ATOM 874 O PRO A 59 -10.087 6.163 1.200 1.00 0.00 O ATOM 875 CB PRO A 59 -12.277 5.156 3.076 1.00 0.00 C ATOM 876 CG PRO A 59 -11.899 5.934 4.371 1.00 0.00 C ATOM 877 CD PRO A 59 -10.431 5.609 4.693 1.00 0.00 C ATOM 0 HA PRO A 59 -11.171 3.370 2.414 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -12.647 5.839 2.312 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -13.074 4.441 3.277 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -12.032 7.006 4.227 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -12.547 5.641 5.197 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.815 6.508 4.679 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -10.332 5.170 5.686 1.00 0.00 H new ATOM 885 N LEU A 60 -10.685 4.308 0.186 1.00 0.00 N ATOM 886 CA LEU A 60 -10.271 4.840 -1.143 1.00 0.00 C ATOM 887 C LEU A 60 -11.516 5.381 -1.874 1.00 0.00 C ATOM 888 O LEU A 60 -12.370 4.617 -2.272 1.00 0.00 O ATOM 889 CB LEU A 60 -9.647 3.712 -1.971 1.00 0.00 C ATOM 890 CG LEU A 60 -8.284 4.160 -2.504 1.00 0.00 C ATOM 891 CD1 LEU A 60 -8.427 5.512 -3.204 1.00 0.00 C ATOM 892 CD2 LEU A 60 -7.298 4.293 -1.341 1.00 0.00 C ATOM 0 H LEU A 60 -11.066 3.362 0.174 1.00 0.00 H new ATOM 0 HA LEU A 60 -9.541 5.639 -1.011 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -9.533 2.818 -1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -10.304 3.449 -2.800 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.913 3.420 -3.213 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -7.456 5.830 -3.583 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -9.128 5.420 -4.034 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.799 6.251 -2.495 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -6.328 4.612 -1.721 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -7.670 5.032 -0.631 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -7.193 3.330 -0.841 1.00 0.00 H new ATOM 904 N PRO A 61 -11.581 6.691 -2.026 1.00 0.00 N ATOM 905 CA PRO A 61 -12.714 7.343 -2.705 1.00 0.00 C ATOM 906 C PRO A 61 -12.829 6.875 -4.161 1.00 0.00 C ATOM 907 O PRO A 61 -13.786 7.179 -4.843 1.00 0.00 O ATOM 908 CB PRO A 61 -12.401 8.846 -2.647 1.00 0.00 C ATOM 909 CG PRO A 61 -11.043 9.013 -1.901 1.00 0.00 C ATOM 910 CD PRO A 61 -10.542 7.603 -1.533 1.00 0.00 C ATOM 0 HA PRO A 61 -13.664 7.099 -2.228 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -12.340 9.264 -3.652 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -13.193 9.383 -2.126 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -10.318 9.525 -2.534 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.170 9.621 -1.005 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -9.579 7.392 -1.998 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.405 7.501 -0.456 1.00 0.00 H new ATOM 918 N ASN A 62 -11.870 6.140 -4.640 1.00 0.00 N ATOM 919 CA ASN A 62 -11.936 5.658 -6.046 1.00 0.00 C ATOM 920 C ASN A 62 -12.637 4.294 -6.080 1.00 0.00 C ATOM 921 O ASN A 62 -13.742 4.166 -6.570 1.00 0.00 O ATOM 922 CB ASN A 62 -10.513 5.524 -6.608 1.00 0.00 C ATOM 923 CG ASN A 62 -10.535 4.669 -7.878 1.00 0.00 C ATOM 924 OD1 ASN A 62 -9.882 3.539 -7.901 1.00 0.00 O flip ATOM 925 ND2 ASN A 62 -11.157 5.031 -8.856 1.00 0.00 N flip ATOM 0 H ASN A 62 -11.042 5.851 -4.120 1.00 0.00 H new ATOM 0 HA ASN A 62 -12.496 6.369 -6.653 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -10.105 6.510 -6.830 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -9.860 5.069 -5.864 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -11.667 5.914 -8.838 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -11.169 4.452 -9.696 1.00 0.00 H new ATOM 932 N LYS A 63 -12.001 3.277 -5.563 1.00 0.00 N ATOM 933 CA LYS A 63 -12.627 1.924 -5.567 1.00 0.00 C ATOM 934 C LYS A 63 -13.413 1.723 -4.265 1.00 0.00 C ATOM 935 O LYS A 63 -13.488 2.606 -3.434 1.00 0.00 O ATOM 936 CB LYS A 63 -11.535 0.857 -5.683 1.00 0.00 C ATOM 937 CG LYS A 63 -11.151 0.678 -7.155 1.00 0.00 C ATOM 938 CD LYS A 63 -10.911 -0.805 -7.440 1.00 0.00 C ATOM 939 CE LYS A 63 -10.723 -1.015 -8.944 1.00 0.00 C ATOM 940 NZ LYS A 63 -12.056 -1.121 -9.603 1.00 0.00 N ATOM 0 H LYS A 63 -11.075 3.325 -5.138 1.00 0.00 H new ATOM 0 HA LYS A 63 -13.306 1.837 -6.415 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -10.661 1.151 -5.101 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.889 -0.088 -5.271 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.944 1.060 -7.798 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.253 1.253 -7.381 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -10.029 -1.151 -6.901 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -11.755 -1.395 -7.083 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -10.160 -0.185 -9.370 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -10.143 -1.920 -9.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -11.928 -1.264 -10.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -12.578 -1.927 -9.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -12.594 -0.246 -9.441 1.00 0.00 H new ATOM 954 N SER A 64 -14.005 0.573 -4.085 1.00 0.00 N ATOM 955 CA SER A 64 -14.791 0.325 -2.841 1.00 0.00 C ATOM 956 C SER A 64 -14.492 -1.078 -2.311 1.00 0.00 C ATOM 957 O SER A 64 -14.733 -2.068 -2.973 1.00 0.00 O ATOM 958 CB SER A 64 -16.283 0.448 -3.154 1.00 0.00 C ATOM 959 OG SER A 64 -17.044 -0.061 -2.062 1.00 0.00 O ATOM 0 H SER A 64 -13.979 -0.205 -4.744 1.00 0.00 H new ATOM 0 HA SER A 64 -14.514 1.059 -2.084 1.00 0.00 H new ATOM 0 HB2 SER A 64 -16.542 1.491 -3.336 1.00 0.00 H new ATOM 0 HB3 SER A 64 -16.521 -0.103 -4.064 1.00 0.00 H new ATOM 0 HG SER A 64 -18.000 0.020 -2.263 1.00 0.00 H new ATOM 965 N CYS A 65 -13.967 -1.170 -1.118 1.00 0.00 N ATOM 966 CA CYS A 65 -13.648 -2.505 -0.538 1.00 0.00 C ATOM 967 C CYS A 65 -14.941 -3.296 -0.329 1.00 0.00 C ATOM 968 O CYS A 65 -14.852 -4.496 -0.128 1.00 0.00 O ATOM 969 CB CYS A 65 -12.942 -2.314 0.808 1.00 0.00 C ATOM 970 SG CYS A 65 -12.575 -3.931 1.540 1.00 0.00 S ATOM 971 OXT CYS A 65 -15.998 -2.690 -0.374 1.00 0.00 O ATOM 0 H CYS A 65 -13.745 -0.375 -0.519 1.00 0.00 H new ATOM 0 HA CYS A 65 -12.997 -3.053 -1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.020 -1.749 0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -13.573 -1.734 1.481 1.00 0.00 H new