USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=15 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 33 ASN : amide:sc= -4.65! C(o=-11!,f=-11!) USER MOD Set 1.2: A 34 GLN : amide:sc= -6.27! C(o=-11!,f=-21!) USER MOD Set 2.1: A 7 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0473) USER MOD Set 2.2: A 9 SER OG : rot 105:sc= 0.0668 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.165) 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= 0.181 K(o=0.18,f=-0.85) USER MOD Single : A 24 HIS : no HD1:sc= -0.11 X(o=-0.11,f=-0.2) USER MOD Single : A 26 ASN : amide:sc= -0.258 X(o=-0.26,f=-0.049) 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 37 SER OG : rot 95:sc= 0.0307 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 39:sc= -0.744 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= 0.0985 K(o=0.099,f=-2.5!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot -42:sc= 0.715! USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.793 9.188 8.543 1.00 0.00 N ATOM 2 CA LYS A 1 -1.432 8.578 7.343 1.00 0.00 C ATOM 3 C LYS A 1 -0.605 7.377 6.874 1.00 0.00 C ATOM 4 O LYS A 1 0.547 7.508 6.509 1.00 0.00 O ATOM 5 CB LYS A 1 -1.502 9.614 6.225 1.00 0.00 C ATOM 6 CG LYS A 1 -2.178 8.997 5.001 1.00 0.00 C ATOM 7 CD LYS A 1 -3.149 10.006 4.387 1.00 0.00 C ATOM 8 CE LYS A 1 -4.434 9.287 3.976 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.607 10.161 4.263 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.356 10.003 8.860 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.744 8.483 9.306 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.168 9.504 8.302 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.439 8.246 7.598 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.060 10.489 6.560 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.499 9.955 5.967 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.427 8.707 4.266 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.712 8.091 5.286 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.374 10.795 5.105 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.694 10.485 3.520 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.402 9.041 2.915 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.526 8.346 4.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.384 9.924 3.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.918 10.013 5.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.338 11.157 4.132 1.00 0.00 H new ATOM 25 N GLU A 2 -1.180 6.205 6.888 1.00 0.00 N ATOM 26 CA GLU A 2 -0.425 4.994 6.450 1.00 0.00 C ATOM 27 C GLU A 2 -1.386 3.809 6.353 1.00 0.00 C ATOM 28 O GLU A 2 -2.423 3.790 6.984 1.00 0.00 O ATOM 29 CB GLU A 2 0.661 4.693 7.478 1.00 0.00 C ATOM 30 CG GLU A 2 0.076 4.823 8.888 1.00 0.00 C ATOM 31 CD GLU A 2 1.059 4.246 9.908 1.00 0.00 C ATOM 32 OE1 GLU A 2 1.945 3.513 9.500 1.00 0.00 O ATOM 33 OE2 GLU A 2 0.909 4.546 11.081 1.00 0.00 O ATOM 0 H GLU A 2 -2.141 6.033 7.184 1.00 0.00 H new ATOM 0 HA GLU A 2 0.031 5.168 5.475 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.053 3.687 7.326 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.496 5.382 7.354 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.125 5.870 9.114 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.876 4.296 8.947 1.00 0.00 H new ATOM 40 N GLY A 3 -1.055 2.813 5.573 1.00 0.00 N ATOM 41 CA GLY A 3 -1.964 1.637 5.455 1.00 0.00 C ATOM 42 C GLY A 3 -1.643 0.851 4.181 1.00 0.00 C ATOM 43 O GLY A 3 -0.634 1.070 3.539 1.00 0.00 O ATOM 0 H GLY A 3 -0.201 2.764 5.017 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.853 0.993 6.327 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.002 1.970 5.435 1.00 0.00 H new ATOM 47 N TYR A 4 -2.497 -0.068 3.815 1.00 0.00 N ATOM 48 CA TYR A 4 -2.248 -0.877 2.587 1.00 0.00 C ATOM 49 C TYR A 4 -2.507 -0.024 1.344 1.00 0.00 C ATOM 50 O TYR A 4 -3.301 0.897 1.364 1.00 0.00 O ATOM 51 CB TYR A 4 -3.181 -2.088 2.579 1.00 0.00 C ATOM 52 CG TYR A 4 -2.943 -2.908 3.820 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.639 -3.268 4.179 1.00 0.00 C ATOM 54 CD2 TYR A 4 -4.024 -3.310 4.612 1.00 0.00 C ATOM 55 CE1 TYR A 4 -1.415 -4.030 5.330 1.00 0.00 C ATOM 56 CE2 TYR A 4 -3.800 -4.073 5.766 1.00 0.00 C ATOM 57 CZ TYR A 4 -2.495 -4.433 6.124 1.00 0.00 C ATOM 58 OH TYR A 4 -2.271 -5.184 7.260 1.00 0.00 O ATOM 0 H TYR A 4 -3.357 -0.293 4.315 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.211 -1.214 2.581 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.220 -1.761 2.539 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.003 -2.693 1.690 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.805 -2.957 3.567 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.030 -3.033 4.334 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.409 -4.308 5.606 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.633 -4.383 6.379 1.00 0.00 H new ATOM 0 HH TYR A 4 -3.126 -5.379 7.697 1.00 0.00 H new ATOM 68 N LEU A 5 -1.842 -0.321 0.260 1.00 0.00 N ATOM 69 CA LEU A 5 -2.049 0.473 -0.983 1.00 0.00 C ATOM 70 C LEU A 5 -3.469 0.242 -1.511 1.00 0.00 C ATOM 71 O LEU A 5 -4.060 1.108 -2.124 1.00 0.00 O ATOM 72 CB LEU A 5 -1.023 0.044 -2.039 1.00 0.00 C ATOM 73 CG LEU A 5 0.376 0.475 -1.592 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.430 -0.206 -2.470 1.00 0.00 C ATOM 75 CD2 LEU A 5 0.506 1.994 -1.726 1.00 0.00 C ATOM 0 H LEU A 5 -1.164 -1.080 0.183 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.919 1.533 -0.765 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.056 -1.037 -2.176 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.265 0.495 -3.001 1.00 0.00 H new ATOM 0 HG LEU A 5 0.530 0.185 -0.553 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.425 0.103 -2.150 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.338 -1.288 -2.376 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.278 0.082 -3.510 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.502 2.303 -1.408 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.351 2.282 -2.766 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.242 2.480 -1.100 1.00 0.00 H new ATOM 87 N VAL A 6 -4.025 -0.917 -1.274 1.00 0.00 N ATOM 88 CA VAL A 6 -5.410 -1.191 -1.759 1.00 0.00 C ATOM 89 C VAL A 6 -5.406 -1.274 -3.296 1.00 0.00 C ATOM 90 O VAL A 6 -4.513 -0.779 -3.952 1.00 0.00 O ATOM 91 CB VAL A 6 -6.352 -0.056 -1.259 1.00 0.00 C ATOM 92 CG1 VAL A 6 -7.063 0.648 -2.430 1.00 0.00 C ATOM 93 CG2 VAL A 6 -7.404 -0.653 -0.323 1.00 0.00 C ATOM 0 H VAL A 6 -3.582 -1.683 -0.767 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.771 -2.142 -1.368 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.745 0.682 -0.736 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.712 1.434 -2.042 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.320 1.087 -3.096 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.661 -0.077 -2.981 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.067 0.137 0.031 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.986 -1.402 -0.860 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.910 -1.120 0.529 1.00 0.00 H new ATOM 103 N LYS A 7 -6.410 -1.887 -3.869 1.00 0.00 N ATOM 104 CA LYS A 7 -6.471 -1.993 -5.357 1.00 0.00 C ATOM 105 C LYS A 7 -7.752 -1.314 -5.856 1.00 0.00 C ATOM 106 O LYS A 7 -8.740 -1.236 -5.150 1.00 0.00 O ATOM 107 CB LYS A 7 -6.468 -3.471 -5.798 1.00 0.00 C ATOM 108 CG LYS A 7 -6.578 -4.397 -4.580 1.00 0.00 C ATOM 109 CD LYS A 7 -6.907 -5.817 -5.050 1.00 0.00 C ATOM 110 CE LYS A 7 -7.194 -6.705 -3.839 1.00 0.00 C ATOM 111 NZ LYS A 7 -8.576 -6.442 -3.347 1.00 0.00 N ATOM 0 H LYS A 7 -7.189 -2.318 -3.371 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.596 -1.502 -5.782 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.300 -3.655 -6.478 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.552 -3.691 -6.347 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.642 -4.394 -4.021 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.354 -4.037 -3.904 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.771 -5.800 -5.714 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.073 -6.224 -5.622 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.087 -7.755 -4.111 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.471 -6.505 -3.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.834 -7.157 -2.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.617 -5.496 -2.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.243 -6.489 -4.144 1.00 0.00 H new ATOM 125 N LYS A 8 -7.739 -0.819 -7.067 1.00 0.00 N ATOM 126 CA LYS A 8 -8.952 -0.139 -7.609 1.00 0.00 C ATOM 127 C LYS A 8 -10.117 -1.128 -7.686 1.00 0.00 C ATOM 128 O LYS A 8 -11.268 -0.740 -7.724 1.00 0.00 O ATOM 129 CB LYS A 8 -8.653 0.395 -9.012 1.00 0.00 C ATOM 130 CG LYS A 8 -7.465 1.356 -8.952 1.00 0.00 C ATOM 131 CD LYS A 8 -7.868 2.617 -8.185 1.00 0.00 C ATOM 132 CE LYS A 8 -9.147 3.194 -8.792 1.00 0.00 C ATOM 133 NZ LYS A 8 -9.396 4.551 -8.231 1.00 0.00 N ATOM 0 H LYS A 8 -6.942 -0.856 -7.702 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.222 0.685 -6.948 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.431 -0.432 -9.687 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.528 0.907 -9.411 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.618 0.875 -8.463 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.144 1.618 -9.960 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.026 2.381 -7.133 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.067 3.354 -8.229 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.055 3.249 -9.877 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.992 2.539 -8.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.266 4.943 -8.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.502 4.486 -7.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.594 5.173 -8.458 1.00 0.00 H new ATOM 147 N SER A 9 -9.830 -2.399 -7.720 1.00 0.00 N ATOM 148 CA SER A 9 -10.924 -3.409 -7.805 1.00 0.00 C ATOM 149 C SER A 9 -12.063 -3.020 -6.853 1.00 0.00 C ATOM 150 O SER A 9 -13.145 -2.673 -7.279 1.00 0.00 O ATOM 151 CB SER A 9 -10.376 -4.786 -7.425 1.00 0.00 C ATOM 152 OG SER A 9 -9.673 -4.693 -6.192 1.00 0.00 O ATOM 0 H SER A 9 -8.886 -2.783 -7.693 1.00 0.00 H new ATOM 0 HA SER A 9 -11.309 -3.443 -8.824 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.193 -5.503 -7.337 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.712 -5.154 -8.208 1.00 0.00 H new ATOM 0 HG SER A 9 -10.217 -5.082 -5.475 1.00 0.00 H new ATOM 158 N ASP A 10 -11.829 -3.072 -5.571 1.00 0.00 N ATOM 159 CA ASP A 10 -12.904 -2.698 -4.607 1.00 0.00 C ATOM 160 C ASP A 10 -12.332 -1.769 -3.530 1.00 0.00 C ATOM 161 O ASP A 10 -13.017 -0.906 -3.018 1.00 0.00 O ATOM 162 CB ASP A 10 -13.468 -3.962 -3.949 1.00 0.00 C ATOM 163 CG ASP A 10 -12.335 -4.949 -3.678 1.00 0.00 C ATOM 164 OD1 ASP A 10 -11.824 -5.511 -4.632 1.00 0.00 O ATOM 165 OD2 ASP A 10 -11.996 -5.128 -2.519 1.00 0.00 O ATOM 0 H ASP A 10 -10.945 -3.356 -5.150 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.702 -2.182 -5.141 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.971 -3.705 -3.017 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.215 -4.420 -4.598 1.00 0.00 H new ATOM 170 N GLY A 11 -11.080 -1.932 -3.184 1.00 0.00 N ATOM 171 CA GLY A 11 -10.474 -1.052 -2.145 1.00 0.00 C ATOM 172 C GLY A 11 -10.257 -1.845 -0.854 1.00 0.00 C ATOM 173 O GLY A 11 -10.324 -1.307 0.232 1.00 0.00 O ATOM 0 H GLY A 11 -10.454 -2.635 -3.576 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.524 -0.654 -2.502 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -11.125 -0.199 -1.953 1.00 0.00 H new ATOM 177 N CYS A 12 -9.989 -3.119 -0.961 1.00 0.00 N ATOM 178 CA CYS A 12 -9.760 -3.936 0.264 1.00 0.00 C ATOM 179 C CYS A 12 -8.325 -3.738 0.743 1.00 0.00 C ATOM 180 O CYS A 12 -8.066 -3.003 1.676 1.00 0.00 O ATOM 181 CB CYS A 12 -9.983 -5.410 -0.053 1.00 0.00 C ATOM 182 SG CYS A 12 -11.372 -6.039 0.926 1.00 0.00 S ATOM 0 H CYS A 12 -9.919 -3.628 -1.842 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.456 -3.622 1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.187 -5.537 -1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.081 -5.981 0.168 1.00 0.00 H new ATOM 187 N LYS A 13 -7.391 -4.390 0.111 1.00 0.00 N ATOM 188 CA LYS A 13 -5.968 -4.248 0.521 1.00 0.00 C ATOM 189 C LYS A 13 -5.071 -4.854 -0.560 1.00 0.00 C ATOM 190 O LYS A 13 -5.439 -5.804 -1.223 1.00 0.00 O ATOM 191 CB LYS A 13 -5.740 -4.977 1.850 1.00 0.00 C ATOM 192 CG LYS A 13 -6.499 -6.309 1.846 1.00 0.00 C ATOM 193 CD LYS A 13 -5.696 -7.353 1.068 1.00 0.00 C ATOM 194 CE LYS A 13 -5.633 -8.657 1.869 1.00 0.00 C ATOM 195 NZ LYS A 13 -6.852 -9.470 1.592 1.00 0.00 N ATOM 0 H LYS A 13 -7.553 -5.018 -0.676 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.726 -3.193 0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.675 -5.155 2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.080 -4.356 2.679 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.663 -6.649 2.869 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.481 -6.178 1.392 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.159 -7.533 0.098 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.689 -6.983 0.877 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.739 -9.219 1.599 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.563 -8.439 2.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.810 -10.356 2.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.698 -8.933 1.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.900 -9.689 0.576 1.00 0.00 H new ATOM 209 N TYR A 14 -3.897 -4.317 -0.745 1.00 0.00 N ATOM 210 CA TYR A 14 -2.989 -4.855 -1.767 1.00 0.00 C ATOM 211 C TYR A 14 -2.349 -6.139 -1.228 1.00 0.00 C ATOM 212 O TYR A 14 -1.911 -6.192 -0.095 1.00 0.00 O ATOM 213 CB TYR A 14 -1.930 -3.804 -2.047 1.00 0.00 C ATOM 214 CG TYR A 14 -1.703 -3.690 -3.535 1.00 0.00 C ATOM 215 CD1 TYR A 14 -1.207 -4.779 -4.259 1.00 0.00 C ATOM 216 CD2 TYR A 14 -1.996 -2.488 -4.192 1.00 0.00 C ATOM 217 CE1 TYR A 14 -1.005 -4.665 -5.642 1.00 0.00 C ATOM 218 CE2 TYR A 14 -1.795 -2.375 -5.571 1.00 0.00 C ATOM 219 CZ TYR A 14 -1.299 -3.463 -6.296 1.00 0.00 C ATOM 220 OH TYR A 14 -1.104 -3.350 -7.659 1.00 0.00 O ATOM 0 H TYR A 14 -3.534 -3.521 -0.221 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.520 -5.091 -2.689 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.244 -2.842 -1.643 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.999 -4.071 -1.547 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.980 -5.706 -3.754 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.378 -1.647 -3.632 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.622 -5.505 -6.203 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.023 -1.448 -6.076 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.359 -2.450 -7.952 1.00 0.00 H new ATOM 230 N ASP A 15 -2.318 -7.182 -2.011 1.00 0.00 N ATOM 231 CA ASP A 15 -1.735 -8.461 -1.512 1.00 0.00 C ATOM 232 C ASP A 15 -0.220 -8.482 -1.711 1.00 0.00 C ATOM 233 O ASP A 15 0.347 -7.681 -2.428 1.00 0.00 O ATOM 234 CB ASP A 15 -2.384 -9.646 -2.255 1.00 0.00 C ATOM 235 CG ASP A 15 -1.452 -10.869 -2.257 1.00 0.00 C ATOM 236 OD1 ASP A 15 -0.476 -10.843 -2.988 1.00 0.00 O ATOM 237 OD2 ASP A 15 -1.734 -11.805 -1.528 1.00 0.00 O ATOM 0 H ASP A 15 -2.668 -7.205 -2.969 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.938 -8.546 -0.444 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.330 -9.905 -1.779 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.613 -9.356 -3.281 1.00 0.00 H new ATOM 242 N CYS A 16 0.424 -9.419 -1.082 1.00 0.00 N ATOM 243 CA CYS A 16 1.902 -9.555 -1.209 1.00 0.00 C ATOM 244 C CYS A 16 2.267 -11.028 -0.973 1.00 0.00 C ATOM 245 O CYS A 16 1.930 -11.600 0.041 1.00 0.00 O ATOM 246 CB CYS A 16 2.600 -8.606 -0.193 1.00 0.00 C ATOM 247 SG CYS A 16 3.613 -9.513 1.031 1.00 0.00 S ATOM 0 H CYS A 16 -0.017 -10.110 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 16 2.243 -9.268 -2.204 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.233 -7.902 -0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.844 -8.019 0.329 1.00 0.00 H new ATOM 252 N PHE A 17 2.936 -11.648 -1.907 1.00 0.00 N ATOM 253 CA PHE A 17 3.296 -13.087 -1.733 1.00 0.00 C ATOM 254 C PHE A 17 4.360 -13.232 -0.641 1.00 0.00 C ATOM 255 O PHE A 17 4.064 -13.610 0.477 1.00 0.00 O ATOM 256 CB PHE A 17 3.836 -13.644 -3.058 1.00 0.00 C ATOM 257 CG PHE A 17 4.100 -15.130 -2.926 1.00 0.00 C ATOM 258 CD1 PHE A 17 3.299 -15.920 -2.085 1.00 0.00 C ATOM 259 CD2 PHE A 17 5.144 -15.719 -3.649 1.00 0.00 C ATOM 260 CE1 PHE A 17 3.547 -17.293 -1.971 1.00 0.00 C ATOM 261 CE2 PHE A 17 5.390 -17.093 -3.532 1.00 0.00 C ATOM 262 CZ PHE A 17 4.591 -17.879 -2.695 1.00 0.00 C ATOM 0 H PHE A 17 3.248 -11.224 -2.780 1.00 0.00 H new ATOM 0 HA PHE A 17 2.407 -13.645 -1.439 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.118 -13.464 -3.858 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.755 -13.126 -3.332 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.492 -15.468 -1.527 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.760 -15.114 -4.297 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.932 -17.900 -1.324 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.197 -17.546 -4.088 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.780 -18.939 -2.608 1.00 0.00 H new ATOM 272 N TRP A 18 5.594 -12.940 -0.951 1.00 0.00 N ATOM 273 CA TRP A 18 6.669 -13.067 0.075 1.00 0.00 C ATOM 274 C TRP A 18 6.464 -12.011 1.162 1.00 0.00 C ATOM 275 O TRP A 18 6.285 -10.842 0.880 1.00 0.00 O ATOM 276 CB TRP A 18 8.037 -12.862 -0.584 1.00 0.00 C ATOM 277 CG TRP A 18 9.119 -13.208 0.382 1.00 0.00 C ATOM 278 CD1 TRP A 18 10.216 -12.458 0.595 1.00 0.00 C ATOM 279 CD2 TRP A 18 9.238 -14.369 1.258 1.00 0.00 C ATOM 280 NE1 TRP A 18 11.000 -13.070 1.556 1.00 0.00 N ATOM 281 CE2 TRP A 18 10.441 -14.253 1.994 1.00 0.00 C ATOM 282 CE3 TRP A 18 8.428 -15.501 1.488 1.00 0.00 C ATOM 283 CZ2 TRP A 18 10.828 -15.218 2.922 1.00 0.00 C ATOM 284 CZ3 TRP A 18 8.818 -16.477 2.424 1.00 0.00 C ATOM 285 CH2 TRP A 18 10.017 -16.334 3.139 1.00 0.00 C ATOM 0 H TRP A 18 5.904 -12.620 -1.868 1.00 0.00 H new ATOM 0 HA TRP A 18 6.627 -14.061 0.520 1.00 0.00 H new ATOM 0 HB2 TRP A 18 8.119 -13.485 -1.475 1.00 0.00 H new ATOM 0 HB3 TRP A 18 8.143 -11.827 -0.908 1.00 0.00 H new ATOM 0 HD1 TRP A 18 10.447 -11.528 0.096 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.883 -12.693 1.899 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.503 -15.619 0.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 11.751 -15.103 3.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.191 -17.340 2.593 1.00 0.00 H new ATOM 0 HH2 TRP A 18 10.312 -17.086 3.856 1.00 0.00 H new ATOM 296 N LEU A 19 6.485 -12.413 2.402 1.00 0.00 N ATOM 297 CA LEU A 19 6.290 -11.434 3.506 1.00 0.00 C ATOM 298 C LEU A 19 7.570 -10.624 3.703 1.00 0.00 C ATOM 299 O LEU A 19 8.509 -10.730 2.937 1.00 0.00 O ATOM 300 CB LEU A 19 5.956 -12.186 4.798 1.00 0.00 C ATOM 301 CG LEU A 19 4.657 -12.973 4.614 1.00 0.00 C ATOM 302 CD1 LEU A 19 4.750 -14.297 5.373 1.00 0.00 C ATOM 303 CD2 LEU A 19 3.485 -12.155 5.159 1.00 0.00 C ATOM 0 H LEU A 19 6.629 -13.378 2.698 1.00 0.00 H new ATOM 0 HA LEU A 19 5.471 -10.760 3.254 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.770 -12.864 5.057 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.852 -11.482 5.624 1.00 0.00 H new ATOM 0 HG LEU A 19 4.500 -13.173 3.554 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.824 -14.857 5.242 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.585 -14.880 4.986 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.907 -14.098 6.433 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.559 -12.715 5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.642 -11.956 6.219 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.418 -11.211 4.618 1.00 0.00 H new ATOM 315 N GLY A 20 7.619 -9.814 4.724 1.00 0.00 N ATOM 316 CA GLY A 20 8.839 -8.996 4.964 1.00 0.00 C ATOM 317 C GLY A 20 8.886 -7.848 3.957 1.00 0.00 C ATOM 318 O GLY A 20 7.878 -7.448 3.408 1.00 0.00 O ATOM 0 H GLY A 20 6.868 -9.684 5.401 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.832 -8.603 5.981 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.731 -9.616 4.868 1.00 0.00 H new ATOM 322 N LYS A 21 10.046 -7.312 3.711 1.00 0.00 N ATOM 323 CA LYS A 21 10.156 -6.188 2.743 1.00 0.00 C ATOM 324 C LYS A 21 10.454 -6.741 1.349 1.00 0.00 C ATOM 325 O LYS A 21 10.993 -7.821 1.199 1.00 0.00 O ATOM 326 CB LYS A 21 11.291 -5.260 3.171 1.00 0.00 C ATOM 327 CG LYS A 21 12.625 -5.997 3.044 1.00 0.00 C ATOM 328 CD LYS A 21 13.691 -5.271 3.865 1.00 0.00 C ATOM 329 CE LYS A 21 14.925 -5.024 2.997 1.00 0.00 C ATOM 330 NZ LYS A 21 15.825 -4.054 3.681 1.00 0.00 N ATOM 0 H LYS A 21 10.925 -7.604 4.139 1.00 0.00 H new ATOM 0 HA LYS A 21 9.217 -5.634 2.722 1.00 0.00 H new ATOM 0 HB2 LYS A 21 11.297 -4.364 2.550 1.00 0.00 H new ATOM 0 HB3 LYS A 21 11.140 -4.933 4.200 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.519 -7.024 3.393 1.00 0.00 H new ATOM 0 HG3 LYS A 21 12.927 -6.045 1.998 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.298 -4.324 4.234 1.00 0.00 H new ATOM 0 HD3 LYS A 21 13.961 -5.866 4.738 1.00 0.00 H new ATOM 0 HE2 LYS A 21 15.451 -5.962 2.819 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.626 -4.636 2.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 16.665 -3.885 3.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 15.320 -3.157 3.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 16.119 -4.442 4.600 1.00 0.00 H new ATOM 344 N ASN A 22 10.111 -6.007 0.326 1.00 0.00 N ATOM 345 CA ASN A 22 10.375 -6.484 -1.058 1.00 0.00 C ATOM 346 C ASN A 22 10.809 -5.304 -1.928 1.00 0.00 C ATOM 347 O ASN A 22 11.032 -4.212 -1.442 1.00 0.00 O ATOM 348 CB ASN A 22 9.106 -7.111 -1.636 1.00 0.00 C ATOM 349 CG ASN A 22 8.833 -8.443 -0.931 1.00 0.00 C ATOM 350 OD1 ASN A 22 9.459 -9.441 -1.231 1.00 0.00 O ATOM 351 ND2 ASN A 22 7.920 -8.504 -0.002 1.00 0.00 N ATOM 0 H ASN A 22 9.658 -5.095 0.391 1.00 0.00 H new ATOM 0 HA ASN A 22 11.168 -7.232 -1.040 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.260 -6.436 -1.503 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.221 -7.271 -2.708 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.732 -9.388 0.471 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.394 -7.668 0.251 1.00 0.00 H new ATOM 358 N GLU A 23 10.943 -5.513 -3.206 1.00 0.00 N ATOM 359 CA GLU A 23 11.377 -4.404 -4.102 1.00 0.00 C ATOM 360 C GLU A 23 10.169 -3.802 -4.826 1.00 0.00 C ATOM 361 O GLU A 23 9.973 -2.608 -4.830 1.00 0.00 O ATOM 362 CB GLU A 23 12.363 -4.953 -5.133 1.00 0.00 C ATOM 363 CG GLU A 23 13.684 -4.190 -5.040 1.00 0.00 C ATOM 364 CD GLU A 23 14.774 -4.970 -5.776 1.00 0.00 C ATOM 365 OE1 GLU A 23 15.323 -5.885 -5.183 1.00 0.00 O ATOM 366 OE2 GLU A 23 15.043 -4.640 -6.919 1.00 0.00 O ATOM 0 H GLU A 23 10.771 -6.404 -3.671 1.00 0.00 H new ATOM 0 HA GLU A 23 11.853 -3.627 -3.504 1.00 0.00 H new ATOM 0 HB2 GLU A 23 12.533 -6.015 -4.958 1.00 0.00 H new ATOM 0 HB3 GLU A 23 11.946 -4.857 -6.136 1.00 0.00 H new ATOM 0 HG2 GLU A 23 13.575 -3.197 -5.476 1.00 0.00 H new ATOM 0 HG3 GLU A 23 13.963 -4.051 -3.996 1.00 0.00 H new ATOM 373 N HIS A 24 9.374 -4.620 -5.453 1.00 0.00 N ATOM 374 CA HIS A 24 8.189 -4.099 -6.200 1.00 0.00 C ATOM 375 C HIS A 24 7.437 -3.045 -5.368 1.00 0.00 C ATOM 376 O HIS A 24 7.478 -1.863 -5.662 1.00 0.00 O ATOM 377 CB HIS A 24 7.245 -5.259 -6.520 1.00 0.00 C ATOM 378 CG HIS A 24 6.961 -5.282 -7.998 1.00 0.00 C ATOM 379 ND1 HIS A 24 6.633 -4.134 -8.704 1.00 0.00 N ATOM 380 CD2 HIS A 24 6.947 -6.304 -8.913 1.00 0.00 C ATOM 381 CE1 HIS A 24 6.436 -4.492 -9.988 1.00 0.00 C ATOM 382 NE2 HIS A 24 6.616 -5.805 -10.169 1.00 0.00 N ATOM 0 H HIS A 24 9.491 -5.633 -5.483 1.00 0.00 H new ATOM 0 HA HIS A 24 8.536 -3.631 -7.121 1.00 0.00 H new ATOM 0 HB2 HIS A 24 7.694 -6.203 -6.210 1.00 0.00 H new ATOM 0 HB3 HIS A 24 6.315 -5.150 -5.962 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.161 -7.339 -8.692 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.166 -3.803 -10.775 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.529 -6.328 -11.040 1.00 0.00 H new ATOM 390 N CYS A 25 6.735 -3.462 -4.349 1.00 0.00 N ATOM 391 CA CYS A 25 5.969 -2.479 -3.524 1.00 0.00 C ATOM 392 C CYS A 25 6.879 -1.325 -3.100 1.00 0.00 C ATOM 393 O CYS A 25 6.417 -0.246 -2.798 1.00 0.00 O ATOM 394 CB CYS A 25 5.407 -3.170 -2.279 1.00 0.00 C ATOM 395 SG CYS A 25 3.665 -2.709 -2.079 1.00 0.00 S ATOM 0 H CYS A 25 6.658 -4.435 -4.052 1.00 0.00 H new ATOM 0 HA CYS A 25 5.147 -2.085 -4.122 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.501 -4.252 -2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.977 -2.877 -1.397 1.00 0.00 H new ATOM 400 N ASN A 26 8.166 -1.540 -3.069 1.00 0.00 N ATOM 401 CA ASN A 26 9.092 -0.442 -2.657 1.00 0.00 C ATOM 402 C ASN A 26 9.162 0.623 -3.759 1.00 0.00 C ATOM 403 O ASN A 26 9.192 1.807 -3.490 1.00 0.00 O ATOM 404 CB ASN A 26 10.491 -1.013 -2.416 1.00 0.00 C ATOM 405 CG ASN A 26 11.154 -0.263 -1.257 1.00 0.00 C ATOM 406 OD1 ASN A 26 12.228 0.284 -1.409 1.00 0.00 O ATOM 407 ND2 ASN A 26 10.555 -0.213 -0.098 1.00 0.00 N ATOM 0 H ASN A 26 8.616 -2.423 -3.309 1.00 0.00 H new ATOM 0 HA ASN A 26 8.719 0.012 -1.739 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.427 -2.077 -2.186 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.095 -0.918 -3.318 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.989 0.285 0.679 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.653 -0.672 0.030 1.00 0.00 H new ATOM 414 N THR A 27 9.191 0.209 -4.996 1.00 0.00 N ATOM 415 CA THR A 27 9.266 1.190 -6.115 1.00 0.00 C ATOM 416 C THR A 27 8.100 2.176 -6.017 1.00 0.00 C ATOM 417 O THR A 27 8.206 3.316 -6.421 1.00 0.00 O ATOM 418 CB THR A 27 9.188 0.436 -7.452 1.00 0.00 C ATOM 419 OG1 THR A 27 10.436 -0.193 -7.711 1.00 0.00 O ATOM 420 CG2 THR A 27 8.868 1.415 -8.586 1.00 0.00 C ATOM 0 H THR A 27 9.166 -0.770 -5.281 1.00 0.00 H new ATOM 0 HA THR A 27 10.206 1.739 -6.055 1.00 0.00 H new ATOM 0 HB THR A 27 8.401 -0.316 -7.395 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.388 -0.676 -8.562 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.814 0.873 -9.530 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.911 1.898 -8.390 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.651 2.171 -8.646 1.00 0.00 H new ATOM 428 N GLU A 28 6.982 1.744 -5.500 1.00 0.00 N ATOM 429 CA GLU A 28 5.809 2.662 -5.398 1.00 0.00 C ATOM 430 C GLU A 28 5.852 3.446 -4.079 1.00 0.00 C ATOM 431 O GLU A 28 5.824 4.661 -4.069 1.00 0.00 O ATOM 432 CB GLU A 28 4.519 1.843 -5.465 1.00 0.00 C ATOM 433 CG GLU A 28 4.371 1.236 -6.864 1.00 0.00 C ATOM 434 CD GLU A 28 2.888 1.109 -7.211 1.00 0.00 C ATOM 435 OE1 GLU A 28 2.297 2.114 -7.572 1.00 0.00 O ATOM 436 OE2 GLU A 28 2.367 0.010 -7.108 1.00 0.00 O ATOM 0 H GLU A 28 6.829 0.800 -5.145 1.00 0.00 H new ATOM 0 HA GLU A 28 5.842 3.371 -6.226 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.538 1.053 -4.714 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.661 2.477 -5.239 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.875 1.863 -7.599 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.849 0.257 -6.899 1.00 0.00 H new ATOM 443 N CYS A 29 5.910 2.766 -2.966 1.00 0.00 N ATOM 444 CA CYS A 29 5.943 3.482 -1.654 1.00 0.00 C ATOM 445 C CYS A 29 7.175 4.400 -1.590 1.00 0.00 C ATOM 446 O CYS A 29 7.281 5.247 -0.726 1.00 0.00 O ATOM 447 CB CYS A 29 5.998 2.453 -0.514 1.00 0.00 C ATOM 448 SG CYS A 29 6.035 3.302 1.088 1.00 0.00 S ATOM 0 H CYS A 29 5.936 1.748 -2.906 1.00 0.00 H new ATOM 0 HA CYS A 29 5.044 4.090 -1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.131 1.794 -0.566 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.882 1.825 -0.622 1.00 0.00 H new ATOM 453 N LYS A 30 8.107 4.240 -2.497 1.00 0.00 N ATOM 454 CA LYS A 30 9.324 5.107 -2.475 1.00 0.00 C ATOM 455 C LYS A 30 9.187 6.233 -3.508 1.00 0.00 C ATOM 456 O LYS A 30 9.736 7.305 -3.343 1.00 0.00 O ATOM 457 CB LYS A 30 10.558 4.265 -2.810 1.00 0.00 C ATOM 458 CG LYS A 30 11.796 5.168 -2.841 1.00 0.00 C ATOM 459 CD LYS A 30 12.695 4.766 -4.012 1.00 0.00 C ATOM 460 CE LYS A 30 14.160 4.785 -3.565 1.00 0.00 C ATOM 461 NZ LYS A 30 14.692 6.172 -3.672 1.00 0.00 N ATOM 0 H LYS A 30 8.078 3.550 -3.248 1.00 0.00 H new ATOM 0 HA LYS A 30 9.431 5.541 -1.481 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.687 3.477 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.427 3.775 -3.775 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.495 6.211 -2.941 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.344 5.083 -1.903 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.425 3.771 -4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.550 5.452 -4.847 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.243 4.430 -2.538 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.749 4.109 -4.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.687 6.187 -3.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.626 6.494 -4.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.135 6.805 -3.063 1.00 0.00 H new ATOM 475 N ALA A 31 8.470 5.998 -4.576 1.00 0.00 N ATOM 476 CA ALA A 31 8.310 7.058 -5.616 1.00 0.00 C ATOM 477 C ALA A 31 7.988 8.397 -4.947 1.00 0.00 C ATOM 478 O ALA A 31 7.767 8.472 -3.753 1.00 0.00 O ATOM 479 CB ALA A 31 7.175 6.680 -6.570 1.00 0.00 C ATOM 0 H ALA A 31 7.989 5.120 -4.773 1.00 0.00 H new ATOM 0 HA ALA A 31 9.240 7.148 -6.177 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.062 7.456 -7.327 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.408 5.732 -7.055 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.246 6.582 -6.009 1.00 0.00 H new ATOM 485 N LYS A 32 7.964 9.454 -5.710 1.00 0.00 N ATOM 486 CA LYS A 32 7.663 10.788 -5.127 1.00 0.00 C ATOM 487 C LYS A 32 6.150 10.992 -5.062 1.00 0.00 C ATOM 488 O LYS A 32 5.664 11.914 -4.438 1.00 0.00 O ATOM 489 CB LYS A 32 8.288 11.878 -5.998 1.00 0.00 C ATOM 490 CG LYS A 32 7.822 11.704 -7.444 1.00 0.00 C ATOM 491 CD LYS A 32 7.728 13.074 -8.117 1.00 0.00 C ATOM 492 CE LYS A 32 9.123 13.685 -8.221 1.00 0.00 C ATOM 493 NZ LYS A 32 9.256 14.404 -9.519 1.00 0.00 N ATOM 0 H LYS A 32 8.141 9.450 -6.715 1.00 0.00 H new ATOM 0 HA LYS A 32 8.078 10.844 -4.121 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.002 12.863 -5.628 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.375 11.822 -5.946 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.519 11.067 -7.988 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.852 11.208 -7.468 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.288 12.975 -9.109 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.074 13.730 -7.542 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.293 14.373 -7.393 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.880 12.904 -8.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.206 14.820 -9.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.112 13.736 -10.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.543 15.159 -9.572 1.00 0.00 H new ATOM 507 N ASN A 33 5.399 10.137 -5.695 1.00 0.00 N ATOM 508 CA ASN A 33 3.916 10.284 -5.659 1.00 0.00 C ATOM 509 C ASN A 33 3.396 9.763 -4.309 1.00 0.00 C ATOM 510 O ASN A 33 2.241 9.929 -3.969 1.00 0.00 O ATOM 511 CB ASN A 33 3.285 9.504 -6.843 1.00 0.00 C ATOM 512 CG ASN A 33 2.742 8.141 -6.380 1.00 0.00 C ATOM 513 OD1 ASN A 33 1.809 8.078 -5.605 1.00 0.00 O ATOM 514 ND2 ASN A 33 3.290 7.047 -6.832 1.00 0.00 N ATOM 0 H ASN A 33 5.745 9.344 -6.235 1.00 0.00 H new ATOM 0 HA ASN A 33 3.637 11.333 -5.760 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.478 10.091 -7.281 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.031 9.356 -7.624 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.935 6.138 -6.535 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.074 7.100 -7.483 1.00 0.00 H new ATOM 521 N GLN A 34 4.250 9.136 -3.541 1.00 0.00 N ATOM 522 CA GLN A 34 3.821 8.606 -2.218 1.00 0.00 C ATOM 523 C GLN A 34 4.591 9.328 -1.110 1.00 0.00 C ATOM 524 O GLN A 34 4.016 9.976 -0.260 1.00 0.00 O ATOM 525 CB GLN A 34 4.115 7.103 -2.146 1.00 0.00 C ATOM 526 CG GLN A 34 2.806 6.337 -1.941 1.00 0.00 C ATOM 527 CD GLN A 34 2.163 6.056 -3.299 1.00 0.00 C ATOM 528 OE1 GLN A 34 2.729 6.368 -4.325 1.00 0.00 O ATOM 529 NE2 GLN A 34 0.998 5.473 -3.347 1.00 0.00 N ATOM 0 H GLN A 34 5.228 8.969 -3.777 1.00 0.00 H new ATOM 0 HA GLN A 34 2.751 8.772 -2.090 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.603 6.772 -3.063 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.803 6.895 -1.327 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.998 5.401 -1.417 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.126 6.918 -1.318 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.523 5.211 -2.483 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.562 5.279 -4.248 1.00 0.00 H new ATOM 538 N GLY A 35 5.891 9.218 -1.112 1.00 0.00 N ATOM 539 CA GLY A 35 6.695 9.896 -0.059 1.00 0.00 C ATOM 540 C GLY A 35 6.847 8.962 1.139 1.00 0.00 C ATOM 541 O GLY A 35 7.206 9.378 2.222 1.00 0.00 O ATOM 0 H GLY A 35 6.430 8.688 -1.797 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.676 10.166 -0.451 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.208 10.822 0.247 1.00 0.00 H new ATOM 545 N GLY A 36 6.576 7.699 0.954 1.00 0.00 N ATOM 546 CA GLY A 36 6.706 6.739 2.083 1.00 0.00 C ATOM 547 C GLY A 36 8.181 6.447 2.335 1.00 0.00 C ATOM 548 O GLY A 36 8.985 6.437 1.424 1.00 0.00 O ATOM 0 H GLY A 36 6.271 7.292 0.070 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.248 7.153 2.981 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.176 5.815 1.852 1.00 0.00 H new ATOM 552 N SER A 37 8.547 6.210 3.562 1.00 0.00 N ATOM 553 CA SER A 37 9.974 5.919 3.867 1.00 0.00 C ATOM 554 C SER A 37 10.104 4.493 4.411 1.00 0.00 C ATOM 555 O SER A 37 11.011 3.766 4.059 1.00 0.00 O ATOM 556 CB SER A 37 10.483 6.906 4.913 1.00 0.00 C ATOM 557 OG SER A 37 9.525 7.013 5.959 1.00 0.00 O ATOM 0 H SER A 37 7.920 6.205 4.367 1.00 0.00 H new ATOM 0 HA SER A 37 10.564 6.015 2.955 1.00 0.00 H new ATOM 0 HB2 SER A 37 11.440 6.570 5.313 1.00 0.00 H new ATOM 0 HB3 SER A 37 10.653 7.882 4.458 1.00 0.00 H new ATOM 0 HG SER A 37 9.760 6.395 6.683 1.00 0.00 H new ATOM 563 N TYR A 38 9.205 4.088 5.270 1.00 0.00 N ATOM 564 CA TYR A 38 9.282 2.709 5.838 1.00 0.00 C ATOM 565 C TYR A 38 8.031 1.921 5.448 1.00 0.00 C ATOM 566 O TYR A 38 6.998 2.488 5.149 1.00 0.00 O ATOM 567 CB TYR A 38 9.376 2.790 7.363 1.00 0.00 C ATOM 568 CG TYR A 38 10.753 3.262 7.756 1.00 0.00 C ATOM 569 CD1 TYR A 38 11.845 2.390 7.660 1.00 0.00 C ATOM 570 CD2 TYR A 38 10.941 4.571 8.216 1.00 0.00 C ATOM 571 CE1 TYR A 38 13.123 2.828 8.024 1.00 0.00 C ATOM 572 CE2 TYR A 38 12.220 5.008 8.581 1.00 0.00 C ATOM 573 CZ TYR A 38 13.311 4.137 8.483 1.00 0.00 C ATOM 574 OH TYR A 38 14.571 4.567 8.843 1.00 0.00 O ATOM 0 H TYR A 38 8.422 4.651 5.602 1.00 0.00 H new ATOM 0 HA TYR A 38 10.165 2.206 5.443 1.00 0.00 H new ATOM 0 HB2 TYR A 38 8.621 3.475 7.749 1.00 0.00 H new ATOM 0 HB3 TYR A 38 9.175 1.813 7.803 1.00 0.00 H new ATOM 0 HD1 TYR A 38 11.701 1.380 7.305 1.00 0.00 H new ATOM 0 HD2 TYR A 38 10.099 5.244 8.289 1.00 0.00 H new ATOM 0 HE1 TYR A 38 13.965 2.156 7.951 1.00 0.00 H new ATOM 0 HE2 TYR A 38 12.365 6.017 8.938 1.00 0.00 H new ATOM 0 HH TYR A 38 14.526 5.500 9.138 1.00 0.00 H new ATOM 584 N GLY A 39 8.114 0.617 5.447 1.00 0.00 N ATOM 585 CA GLY A 39 6.928 -0.207 5.075 1.00 0.00 C ATOM 586 C GLY A 39 7.307 -1.690 5.086 1.00 0.00 C ATOM 587 O GLY A 39 8.468 -2.043 5.039 1.00 0.00 O ATOM 0 H GLY A 39 8.952 0.087 5.688 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.112 -0.025 5.775 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.570 0.079 4.086 1.00 0.00 H new ATOM 591 N TYR A 40 6.335 -2.558 5.145 1.00 0.00 N ATOM 592 CA TYR A 40 6.635 -4.021 5.158 1.00 0.00 C ATOM 593 C TYR A 40 5.392 -4.793 4.736 1.00 0.00 C ATOM 594 O TYR A 40 4.418 -4.223 4.305 1.00 0.00 O ATOM 595 CB TYR A 40 7.031 -4.456 6.566 1.00 0.00 C ATOM 596 CG TYR A 40 6.092 -3.832 7.570 1.00 0.00 C ATOM 597 CD1 TYR A 40 4.823 -4.386 7.779 1.00 0.00 C ATOM 598 CD2 TYR A 40 6.488 -2.700 8.291 1.00 0.00 C ATOM 599 CE1 TYR A 40 3.953 -3.808 8.708 1.00 0.00 C ATOM 600 CE2 TYR A 40 5.616 -2.122 9.221 1.00 0.00 C ATOM 601 CZ TYR A 40 4.350 -2.676 9.429 1.00 0.00 C ATOM 602 OH TYR A 40 3.491 -2.105 10.345 1.00 0.00 O ATOM 0 H TYR A 40 5.344 -2.319 5.185 1.00 0.00 H new ATOM 0 HA TYR A 40 7.455 -4.224 4.469 1.00 0.00 H new ATOM 0 HB2 TYR A 40 6.995 -5.543 6.646 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.057 -4.154 6.776 1.00 0.00 H new ATOM 0 HD1 TYR A 40 4.517 -5.259 7.223 1.00 0.00 H new ATOM 0 HD2 TYR A 40 7.467 -2.272 8.130 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.974 -4.235 8.869 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.921 -1.248 9.778 1.00 0.00 H new ATOM 0 HH TYR A 40 3.923 -1.328 10.758 1.00 0.00 H new ATOM 612 N CYS A 41 5.411 -6.086 4.874 1.00 0.00 N ATOM 613 CA CYS A 41 4.211 -6.888 4.494 1.00 0.00 C ATOM 614 C CYS A 41 3.653 -7.560 5.747 1.00 0.00 C ATOM 615 O CYS A 41 4.388 -8.049 6.582 1.00 0.00 O ATOM 616 CB CYS A 41 4.589 -7.953 3.455 1.00 0.00 C ATOM 617 SG CYS A 41 3.074 -8.722 2.812 1.00 0.00 S ATOM 0 H CYS A 41 6.200 -6.624 5.232 1.00 0.00 H new ATOM 0 HA CYS A 41 3.458 -6.232 4.056 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.155 -7.500 2.641 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.231 -8.709 3.908 1.00 0.00 H new ATOM 622 N TYR A 42 2.358 -7.574 5.898 1.00 0.00 N ATOM 623 CA TYR A 42 1.759 -8.195 7.109 1.00 0.00 C ATOM 624 C TYR A 42 0.887 -9.391 6.719 1.00 0.00 C ATOM 625 O TYR A 42 -0.299 -9.257 6.491 1.00 0.00 O ATOM 626 CB TYR A 42 0.919 -7.157 7.834 1.00 0.00 C ATOM 627 CG TYR A 42 1.106 -7.286 9.329 1.00 0.00 C ATOM 628 CD1 TYR A 42 2.374 -7.558 9.864 1.00 0.00 C ATOM 629 CD2 TYR A 42 0.007 -7.128 10.181 1.00 0.00 C ATOM 630 CE1 TYR A 42 2.539 -7.672 11.248 1.00 0.00 C ATOM 631 CE2 TYR A 42 0.174 -7.242 11.566 1.00 0.00 C ATOM 632 CZ TYR A 42 1.439 -7.513 12.099 1.00 0.00 C ATOM 633 OH TYR A 42 1.605 -7.623 13.464 1.00 0.00 O ATOM 0 H TYR A 42 1.690 -7.182 5.235 1.00 0.00 H new ATOM 0 HA TYR A 42 2.555 -8.548 7.764 1.00 0.00 H new ATOM 0 HB2 TYR A 42 1.204 -6.156 7.509 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -0.133 -7.287 7.579 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.223 -7.679 9.207 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -0.969 -6.918 9.770 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.515 -7.883 11.660 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.674 -7.121 12.224 1.00 0.00 H new ATOM 0 HH TYR A 42 0.744 -7.485 13.910 1.00 0.00 H new ATOM 643 N ALA A 43 1.484 -10.560 6.648 1.00 0.00 N ATOM 644 CA ALA A 43 0.732 -11.797 6.282 1.00 0.00 C ATOM 645 C ALA A 43 0.666 -11.909 4.777 1.00 0.00 C ATOM 646 O ALA A 43 1.153 -12.849 4.184 1.00 0.00 O ATOM 647 CB ALA A 43 -0.685 -11.739 6.862 1.00 0.00 C ATOM 0 H ALA A 43 2.476 -10.707 6.832 1.00 0.00 H new ATOM 0 HA ALA A 43 1.243 -12.668 6.692 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.227 -12.645 6.590 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.631 -11.660 7.948 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.207 -10.870 6.461 1.00 0.00 H new ATOM 653 N PHE A 44 0.081 -10.949 4.169 1.00 0.00 N ATOM 654 CA PHE A 44 -0.041 -10.944 2.685 1.00 0.00 C ATOM 655 C PHE A 44 -0.496 -9.557 2.223 1.00 0.00 C ATOM 656 O PHE A 44 -1.083 -9.415 1.177 1.00 0.00 O ATOM 657 CB PHE A 44 -1.087 -11.980 2.247 1.00 0.00 C ATOM 658 CG PHE A 44 -0.501 -13.369 2.309 1.00 0.00 C ATOM 659 CD1 PHE A 44 0.380 -13.805 1.313 1.00 0.00 C ATOM 660 CD2 PHE A 44 -0.839 -14.223 3.365 1.00 0.00 C ATOM 661 CE1 PHE A 44 0.923 -15.091 1.373 1.00 0.00 C ATOM 662 CE2 PHE A 44 -0.295 -15.510 3.426 1.00 0.00 C ATOM 663 CZ PHE A 44 0.588 -15.945 2.429 1.00 0.00 C ATOM 0 H PHE A 44 -0.333 -10.141 4.634 1.00 0.00 H new ATOM 0 HA PHE A 44 0.925 -11.190 2.243 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.964 -11.918 2.892 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.422 -11.763 1.233 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.640 -13.147 0.497 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.520 -13.888 4.133 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.602 -15.426 0.603 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -0.556 -16.168 4.241 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.009 -16.938 2.476 1.00 0.00 H new ATOM 673 N ALA A 45 -0.247 -8.532 2.996 1.00 0.00 N ATOM 674 CA ALA A 45 -0.693 -7.167 2.577 1.00 0.00 C ATOM 675 C ALA A 45 0.509 -6.216 2.526 1.00 0.00 C ATOM 676 O ALA A 45 1.422 -6.311 3.320 1.00 0.00 O ATOM 677 CB ALA A 45 -1.717 -6.641 3.584 1.00 0.00 C ATOM 0 H ALA A 45 0.241 -8.578 3.891 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.144 -7.223 1.586 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.045 -5.646 3.283 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.575 -7.312 3.615 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.261 -6.589 4.573 1.00 0.00 H new ATOM 683 N CYS A 46 0.510 -5.294 1.593 1.00 0.00 N ATOM 684 CA CYS A 46 1.649 -4.334 1.492 1.00 0.00 C ATOM 685 C CYS A 46 1.299 -3.042 2.241 1.00 0.00 C ATOM 686 O CYS A 46 0.395 -2.323 1.871 1.00 0.00 O ATOM 687 CB CYS A 46 1.917 -4.009 0.021 1.00 0.00 C ATOM 688 SG CYS A 46 3.327 -2.876 -0.095 1.00 0.00 S ATOM 0 H CYS A 46 -0.228 -5.167 0.900 1.00 0.00 H new ATOM 0 HA CYS A 46 2.539 -4.783 1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.125 -4.924 -0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.034 -3.556 -0.430 1.00 0.00 H new ATOM 693 N TRP A 47 2.012 -2.752 3.292 1.00 0.00 N ATOM 694 CA TRP A 47 1.735 -1.519 4.084 1.00 0.00 C ATOM 695 C TRP A 47 2.772 -0.437 3.736 1.00 0.00 C ATOM 696 O TRP A 47 3.926 -0.729 3.485 1.00 0.00 O ATOM 697 CB TRP A 47 1.829 -1.869 5.572 1.00 0.00 C ATOM 698 CG TRP A 47 1.525 -0.668 6.407 1.00 0.00 C ATOM 699 CD1 TRP A 47 2.350 0.390 6.578 1.00 0.00 C ATOM 700 CD2 TRP A 47 0.334 -0.391 7.199 1.00 0.00 C ATOM 701 NE1 TRP A 47 1.739 1.301 7.421 1.00 0.00 N ATOM 702 CE2 TRP A 47 0.493 0.863 7.831 1.00 0.00 C ATOM 703 CE3 TRP A 47 -0.861 -1.101 7.425 1.00 0.00 C ATOM 704 CZ2 TRP A 47 -0.495 1.396 8.659 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -1.858 -0.566 8.259 1.00 0.00 C ATOM 706 CH2 TRP A 47 -1.674 0.679 8.875 1.00 0.00 C ATOM 0 H TRP A 47 2.783 -3.321 3.641 1.00 0.00 H new ATOM 0 HA TRP A 47 0.740 -1.139 3.852 1.00 0.00 H new ATOM 0 HB2 TRP A 47 1.130 -2.671 5.809 1.00 0.00 H new ATOM 0 HB3 TRP A 47 2.828 -2.238 5.803 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.326 0.505 6.130 1.00 0.00 H new ATOM 0 HE1 TRP A 47 2.156 2.187 7.705 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -1.012 -2.062 6.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.349 2.357 9.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.771 -1.118 8.426 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.443 1.084 9.516 1.00 0.00 H new ATOM 717 N CYS A 48 2.368 0.808 3.721 1.00 0.00 N ATOM 718 CA CYS A 48 3.325 1.910 3.389 1.00 0.00 C ATOM 719 C CYS A 48 2.898 3.184 4.124 1.00 0.00 C ATOM 720 O CYS A 48 1.834 3.721 3.888 1.00 0.00 O ATOM 721 CB CYS A 48 3.309 2.160 1.872 1.00 0.00 C ATOM 722 SG CYS A 48 4.102 3.753 1.483 1.00 0.00 S ATOM 0 H CYS A 48 1.415 1.111 3.925 1.00 0.00 H new ATOM 0 HA CYS A 48 4.332 1.630 3.698 1.00 0.00 H new ATOM 0 HB2 CYS A 48 3.830 1.352 1.358 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.282 2.159 1.508 1.00 0.00 H new ATOM 727 N GLU A 49 3.721 3.672 5.008 1.00 0.00 N ATOM 728 CA GLU A 49 3.365 4.912 5.753 1.00 0.00 C ATOM 729 C GLU A 49 4.181 6.085 5.203 1.00 0.00 C ATOM 730 O GLU A 49 5.369 5.973 4.978 1.00 0.00 O ATOM 731 CB GLU A 49 3.680 4.722 7.244 1.00 0.00 C ATOM 732 CG GLU A 49 5.192 4.586 7.444 1.00 0.00 C ATOM 733 CD GLU A 49 5.511 4.630 8.939 1.00 0.00 C ATOM 734 OE1 GLU A 49 4.625 4.334 9.724 1.00 0.00 O ATOM 735 OE2 GLU A 49 6.638 4.959 9.275 1.00 0.00 O ATOM 0 H GLU A 49 4.626 3.266 5.248 1.00 0.00 H new ATOM 0 HA GLU A 49 2.302 5.119 5.632 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.304 5.571 7.815 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.173 3.834 7.621 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.544 3.649 7.013 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.713 5.391 6.926 1.00 0.00 H new ATOM 742 N GLY A 50 3.557 7.212 4.985 1.00 0.00 N ATOM 743 CA GLY A 50 4.311 8.384 4.457 1.00 0.00 C ATOM 744 C GLY A 50 3.709 8.848 3.128 1.00 0.00 C ATOM 745 O GLY A 50 4.420 9.187 2.202 1.00 0.00 O ATOM 0 H GLY A 50 2.563 7.371 5.149 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.284 9.199 5.181 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.359 8.118 4.316 1.00 0.00 H new ATOM 749 N LEU A 51 2.409 8.879 3.023 1.00 0.00 N ATOM 750 CA LEU A 51 1.787 9.336 1.749 1.00 0.00 C ATOM 751 C LEU A 51 0.570 10.230 2.067 1.00 0.00 C ATOM 752 O LEU A 51 -0.229 9.900 2.922 1.00 0.00 O ATOM 753 CB LEU A 51 1.354 8.110 0.921 1.00 0.00 C ATOM 754 CG LEU A 51 0.026 7.560 1.442 1.00 0.00 C ATOM 755 CD1 LEU A 51 -1.119 8.127 0.606 1.00 0.00 C ATOM 756 CD2 LEU A 51 0.029 6.033 1.328 1.00 0.00 C ATOM 0 H LEU A 51 1.755 8.610 3.758 1.00 0.00 H new ATOM 0 HA LEU A 51 2.507 9.914 1.170 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.254 8.388 -0.128 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.121 7.338 0.974 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.105 7.848 2.485 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.067 7.736 0.975 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -1.121 9.214 0.681 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.988 7.835 -0.436 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.917 5.639 1.699 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.157 5.746 0.284 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.849 5.626 1.920 1.00 0.00 H new ATOM 768 N PRO A 52 0.470 11.345 1.364 1.00 0.00 N ATOM 769 CA PRO A 52 -0.635 12.298 1.558 1.00 0.00 C ATOM 770 C PRO A 52 -1.983 11.621 1.313 1.00 0.00 C ATOM 771 O PRO A 52 -2.076 10.417 1.216 1.00 0.00 O ATOM 772 CB PRO A 52 -0.393 13.408 0.523 1.00 0.00 C ATOM 773 CG PRO A 52 0.936 13.073 -0.216 1.00 0.00 C ATOM 774 CD PRO A 52 1.445 11.728 0.335 1.00 0.00 C ATOM 0 HA PRO A 52 -0.662 12.686 2.576 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.222 13.462 -0.183 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -0.326 14.380 1.011 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.771 13.009 -1.292 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.674 13.858 -0.053 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.504 10.976 -0.452 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.445 11.827 0.757 1.00 0.00 H new ATOM 782 N GLU A 53 -3.031 12.391 1.215 1.00 0.00 N ATOM 783 CA GLU A 53 -4.373 11.791 0.978 1.00 0.00 C ATOM 784 C GLU A 53 -4.622 11.674 -0.524 1.00 0.00 C ATOM 785 O GLU A 53 -5.628 11.148 -0.955 1.00 0.00 O ATOM 786 CB GLU A 53 -5.453 12.674 1.609 1.00 0.00 C ATOM 787 CG GLU A 53 -5.438 14.055 0.952 1.00 0.00 C ATOM 788 CD GLU A 53 -5.756 15.119 2.003 1.00 0.00 C ATOM 789 OE1 GLU A 53 -5.193 15.044 3.082 1.00 0.00 O ATOM 790 OE2 GLU A 53 -6.559 15.992 1.710 1.00 0.00 O ATOM 0 H GLU A 53 -3.016 13.408 1.289 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.409 10.800 1.430 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.432 12.212 1.485 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.279 12.769 2.681 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.462 14.248 0.507 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.170 14.094 0.145 1.00 0.00 H new ATOM 797 N SER A 54 -3.711 12.151 -1.331 1.00 0.00 N ATOM 798 CA SER A 54 -3.907 12.053 -2.802 1.00 0.00 C ATOM 799 C SER A 54 -4.217 10.603 -3.162 1.00 0.00 C ATOM 800 O SER A 54 -5.363 10.216 -3.295 1.00 0.00 O ATOM 801 CB SER A 54 -2.634 12.496 -3.524 1.00 0.00 C ATOM 802 OG SER A 54 -2.438 13.890 -3.318 1.00 0.00 O ATOM 0 H SER A 54 -2.845 12.601 -1.035 1.00 0.00 H new ATOM 0 HA SER A 54 -4.732 12.697 -3.106 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.776 11.937 -3.149 1.00 0.00 H new ATOM 0 HB3 SER A 54 -2.713 12.282 -4.590 1.00 0.00 H new ATOM 0 HG SER A 54 -1.622 14.177 -3.778 1.00 0.00 H new ATOM 808 N THR A 55 -3.207 9.792 -3.310 1.00 0.00 N ATOM 809 CA THR A 55 -3.444 8.365 -3.650 1.00 0.00 C ATOM 810 C THR A 55 -4.156 7.681 -2.469 1.00 0.00 C ATOM 811 O THR A 55 -3.606 7.598 -1.388 1.00 0.00 O ATOM 812 CB THR A 55 -2.100 7.675 -3.905 1.00 0.00 C ATOM 813 OG1 THR A 55 -2.329 6.385 -4.453 1.00 0.00 O ATOM 814 CG2 THR A 55 -1.330 7.544 -2.588 1.00 0.00 C ATOM 0 H THR A 55 -2.227 10.058 -3.210 1.00 0.00 H new ATOM 0 HA THR A 55 -4.063 8.294 -4.544 1.00 0.00 H new ATOM 0 HB THR A 55 -1.514 8.270 -4.606 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.470 5.943 -4.618 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.375 7.053 -2.772 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.154 8.535 -2.169 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.913 6.951 -1.883 1.00 0.00 H new ATOM 822 N PRO A 56 -5.360 7.208 -2.707 1.00 0.00 N ATOM 823 CA PRO A 56 -6.145 6.534 -1.666 1.00 0.00 C ATOM 824 C PRO A 56 -5.381 5.322 -1.128 1.00 0.00 C ATOM 825 O PRO A 56 -4.873 4.512 -1.878 1.00 0.00 O ATOM 826 CB PRO A 56 -7.441 6.093 -2.365 1.00 0.00 C ATOM 827 CG PRO A 56 -7.367 6.590 -3.839 1.00 0.00 C ATOM 828 CD PRO A 56 -6.017 7.309 -4.016 1.00 0.00 C ATOM 0 HA PRO A 56 -6.345 7.184 -0.814 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -7.546 5.009 -2.330 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -8.311 6.514 -1.861 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -7.449 5.752 -4.531 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -8.193 7.266 -4.058 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -5.418 6.838 -4.796 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -6.159 8.350 -4.307 1.00 0.00 H new ATOM 836 N THR A 57 -5.296 5.194 0.166 1.00 0.00 N ATOM 837 CA THR A 57 -4.566 4.037 0.754 1.00 0.00 C ATOM 838 C THR A 57 -5.262 3.607 2.048 1.00 0.00 C ATOM 839 O THR A 57 -5.408 4.392 2.963 1.00 0.00 O ATOM 840 CB THR A 57 -3.123 4.446 1.059 1.00 0.00 C ATOM 841 OG1 THR A 57 -3.123 5.654 1.809 1.00 0.00 O ATOM 842 CG2 THR A 57 -2.366 4.660 -0.250 1.00 0.00 C ATOM 0 H THR A 57 -5.701 5.841 0.843 1.00 0.00 H new ATOM 0 HA THR A 57 -4.564 3.207 0.048 1.00 0.00 H new ATOM 0 HB THR A 57 -2.636 3.659 1.635 1.00 0.00 H new ATOM 0 HG1 THR A 57 -3.854 5.634 2.461 1.00 0.00 H new ATOM 0 HG21 THR A 57 -1.338 4.951 -0.033 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.367 3.735 -0.826 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.852 5.447 -0.827 1.00 0.00 H new ATOM 850 N TYR A 58 -5.691 2.359 2.110 1.00 0.00 N ATOM 851 CA TYR A 58 -6.399 1.816 3.327 1.00 0.00 C ATOM 852 C TYR A 58 -6.107 2.675 4.569 1.00 0.00 C ATOM 853 O TYR A 58 -4.964 2.828 4.950 1.00 0.00 O ATOM 854 CB TYR A 58 -5.901 0.391 3.589 1.00 0.00 C ATOM 855 CG TYR A 58 -7.061 -0.490 3.985 1.00 0.00 C ATOM 856 CD1 TYR A 58 -8.273 -0.409 3.290 1.00 0.00 C ATOM 857 CD2 TYR A 58 -6.923 -1.394 5.047 1.00 0.00 C ATOM 858 CE1 TYR A 58 -9.346 -1.230 3.656 1.00 0.00 C ATOM 859 CE2 TYR A 58 -7.997 -2.214 5.413 1.00 0.00 C ATOM 860 CZ TYR A 58 -9.208 -2.133 4.718 1.00 0.00 C ATOM 861 OH TYR A 58 -10.265 -2.944 5.078 1.00 0.00 O ATOM 0 H TYR A 58 -5.578 1.683 1.355 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.473 1.829 3.139 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -5.419 -0.006 2.695 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.151 0.398 4.380 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.380 0.287 2.471 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.988 -1.458 5.583 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.281 -1.167 3.119 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.890 -2.909 6.232 1.00 0.00 H new ATOM 0 HH TYR A 58 -10.000 -3.511 5.832 1.00 0.00 H new ATOM 871 N PRO A 59 -7.156 3.193 5.184 1.00 0.00 N ATOM 872 CA PRO A 59 -8.533 3.100 4.659 1.00 0.00 C ATOM 873 C PRO A 59 -8.676 3.926 3.377 1.00 0.00 C ATOM 874 O PRO A 59 -7.705 4.310 2.762 1.00 0.00 O ATOM 875 CB PRO A 59 -9.416 3.693 5.767 1.00 0.00 C ATOM 876 CG PRO A 59 -8.470 4.228 6.883 1.00 0.00 C ATOM 877 CD PRO A 59 -7.026 3.898 6.462 1.00 0.00 C ATOM 0 HA PRO A 59 -8.807 2.075 4.410 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -10.037 4.497 5.373 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -10.090 2.936 6.166 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.596 5.303 7.010 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.706 3.764 7.841 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.429 4.804 6.354 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.530 3.276 7.207 1.00 0.00 H new ATOM 885 N LEU A 60 -9.885 4.203 2.975 1.00 0.00 N ATOM 886 CA LEU A 60 -10.091 5.006 1.734 1.00 0.00 C ATOM 887 C LEU A 60 -11.173 6.081 1.977 1.00 0.00 C ATOM 888 O LEU A 60 -12.282 5.759 2.359 1.00 0.00 O ATOM 889 CB LEU A 60 -10.542 4.079 0.606 1.00 0.00 C ATOM 890 CG LEU A 60 -9.779 2.758 0.697 1.00 0.00 C ATOM 891 CD1 LEU A 60 -10.389 1.748 -0.274 1.00 0.00 C ATOM 892 CD2 LEU A 60 -8.309 2.991 0.334 1.00 0.00 C ATOM 0 H LEU A 60 -10.739 3.910 3.450 1.00 0.00 H new ATOM 0 HA LEU A 60 -9.156 5.495 1.461 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.614 3.898 0.677 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -10.361 4.550 -0.360 1.00 0.00 H new ATOM 0 HG LEU A 60 -9.846 2.370 1.714 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.845 0.806 -0.209 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -11.435 1.581 -0.016 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -10.323 2.135 -1.291 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -7.764 2.049 0.399 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -8.242 3.379 -0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -7.873 3.711 1.027 1.00 0.00 H new ATOM 904 N PRO A 61 -10.816 7.332 1.746 1.00 0.00 N ATOM 905 CA PRO A 61 -11.743 8.464 1.936 1.00 0.00 C ATOM 906 C PRO A 61 -12.841 8.473 0.850 1.00 0.00 C ATOM 907 O PRO A 61 -13.643 9.386 0.784 1.00 0.00 O ATOM 908 CB PRO A 61 -10.863 9.716 1.798 1.00 0.00 C ATOM 909 CG PRO A 61 -9.446 9.244 1.351 1.00 0.00 C ATOM 910 CD PRO A 61 -9.469 7.707 1.300 1.00 0.00 C ATOM 0 HA PRO A 61 -12.254 8.408 2.897 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -11.287 10.404 1.066 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.808 10.252 2.745 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -9.194 9.657 0.374 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -8.686 9.594 2.050 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -9.271 7.343 0.292 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -8.705 7.279 1.949 1.00 0.00 H new ATOM 918 N ASN A 62 -12.881 7.481 -0.002 1.00 0.00 N ATOM 919 CA ASN A 62 -13.924 7.464 -1.073 1.00 0.00 C ATOM 920 C ASN A 62 -14.517 6.058 -1.207 1.00 0.00 C ATOM 921 O ASN A 62 -15.718 5.888 -1.298 1.00 0.00 O ATOM 922 CB ASN A 62 -13.296 7.882 -2.410 1.00 0.00 C ATOM 923 CG ASN A 62 -11.811 7.504 -2.428 1.00 0.00 C ATOM 924 OD1 ASN A 62 -11.470 6.343 -2.527 1.00 0.00 O ATOM 925 ND2 ASN A 62 -10.909 8.443 -2.333 1.00 0.00 N ATOM 0 H ASN A 62 -12.241 6.686 -0.004 1.00 0.00 H new ATOM 0 HA ASN A 62 -14.717 8.163 -0.806 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -13.815 7.393 -3.234 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -13.409 8.956 -2.555 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -9.918 8.201 -2.342 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -11.195 9.419 -2.250 1.00 0.00 H new ATOM 932 N LYS A 63 -13.691 5.049 -1.224 1.00 0.00 N ATOM 933 CA LYS A 63 -14.218 3.660 -1.357 1.00 0.00 C ATOM 934 C LYS A 63 -14.345 3.024 0.029 1.00 0.00 C ATOM 935 O LYS A 63 -14.310 3.698 1.039 1.00 0.00 O ATOM 936 CB LYS A 63 -13.257 2.829 -2.213 1.00 0.00 C ATOM 937 CG LYS A 63 -13.891 2.563 -3.585 1.00 0.00 C ATOM 938 CD LYS A 63 -13.433 3.632 -4.581 1.00 0.00 C ATOM 939 CE LYS A 63 -12.614 2.977 -5.698 1.00 0.00 C ATOM 940 NZ LYS A 63 -13.185 3.362 -7.020 1.00 0.00 N ATOM 0 H LYS A 63 -12.676 5.125 -1.152 1.00 0.00 H new ATOM 0 HA LYS A 63 -15.198 3.689 -1.833 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -12.312 3.358 -2.334 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -13.033 1.886 -1.715 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -13.606 1.573 -3.942 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -14.978 2.571 -3.502 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -14.298 4.145 -5.003 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.833 4.386 -4.071 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.573 3.292 -5.633 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.627 1.893 -5.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.631 2.919 -7.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -14.172 3.040 -7.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -13.151 4.396 -7.125 1.00 0.00 H new ATOM 954 N SER A 64 -14.491 1.729 0.081 1.00 0.00 N ATOM 955 CA SER A 64 -14.620 1.039 1.394 1.00 0.00 C ATOM 956 C SER A 64 -14.852 -0.453 1.160 1.00 0.00 C ATOM 957 O SER A 64 -15.827 -0.853 0.556 1.00 0.00 O ATOM 958 CB SER A 64 -15.798 1.634 2.168 1.00 0.00 C ATOM 959 OG SER A 64 -16.892 0.723 2.146 1.00 0.00 O ATOM 0 H SER A 64 -14.527 1.117 -0.734 1.00 0.00 H new ATOM 0 HA SER A 64 -13.706 1.175 1.973 1.00 0.00 H new ATOM 0 HB2 SER A 64 -15.503 1.840 3.197 1.00 0.00 H new ATOM 0 HB3 SER A 64 -16.094 2.585 1.725 1.00 0.00 H new ATOM 0 HG SER A 64 -16.980 0.339 1.249 1.00 0.00 H new ATOM 965 N CYS A 65 -13.960 -1.280 1.625 1.00 0.00 N ATOM 966 CA CYS A 65 -14.123 -2.743 1.422 1.00 0.00 C ATOM 967 C CYS A 65 -14.739 -3.372 2.675 1.00 0.00 C ATOM 968 O CYS A 65 -14.067 -3.398 3.693 1.00 0.00 O ATOM 969 CB CYS A 65 -12.753 -3.360 1.156 1.00 0.00 C ATOM 970 SG CYS A 65 -12.955 -4.946 0.311 1.00 0.00 S ATOM 971 OXT CYS A 65 -15.874 -3.814 2.596 1.00 0.00 O ATOM 0 H CYS A 65 -13.123 -1.004 2.138 1.00 0.00 H new ATOM 0 HA CYS A 65 -14.781 -2.927 0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.152 -2.686 0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.219 -3.502 2.095 1.00 0.00 H new TER 976 CYS A 65