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= -2.91! C(o=-6.5!,f=-8.5!) USER MOD Set 1.2: A 34 GLN : amide:sc= -3.6! C(o=-6.5!,f=-12!) USER MOD Set 2.1: A 9 SER OG : rot 180:sc= 0.0917 USER MOD Set 2.2: A 62 ASN : amide:sc= 0.109 K(o=0.2,f=-0.45) USER MOD Single : A 1 LYS N :NH3+ 141:sc= -0.603 (180deg=-1.27) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot -172:sc= 0.172 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=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= -1.02 X(o=-1,f=-0.63) USER MOD Single : A 24 HIS : no HD1:sc= -0.199 X(o=-0.2,f=-0.018) USER MOD Single : A 26 ASN : amide:sc= -5.48! C(o=-5.5!,f=-8.7!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.0108 (180deg=-0.2) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= -0.555 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 -120:sc= -0.238 USER MOD Single : A 58 TYR OH : rot -87:sc= -2.5! 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 1.665 8.972 6.365 1.00 0.00 N ATOM 2 CA LYS A 1 0.402 8.191 6.482 1.00 0.00 C ATOM 3 C LYS A 1 0.738 6.719 6.694 1.00 0.00 C ATOM 4 O LYS A 1 1.468 6.119 5.931 1.00 0.00 O ATOM 5 CB LYS A 1 -0.428 8.358 5.196 1.00 0.00 C ATOM 6 CG LYS A 1 -1.543 7.296 5.134 1.00 0.00 C ATOM 7 CD LYS A 1 -2.895 7.953 5.406 1.00 0.00 C ATOM 8 CE LYS A 1 -2.990 8.323 6.884 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.697 7.241 7.626 1.00 0.00 N ATOM 0 H1 LYS A 1 1.554 9.705 5.636 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.881 9.421 7.278 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.443 8.335 6.100 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.177 8.555 7.330 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.865 9.356 5.165 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.219 8.266 4.324 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.550 6.819 4.154 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.354 6.513 5.868 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.010 8.844 4.789 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.703 7.273 5.137 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.992 8.469 7.297 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.524 9.266 7.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.761 7.495 8.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.654 7.122 7.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.170 6.350 7.526 1.00 0.00 H new ATOM 25 N GLU A 2 0.204 6.129 7.724 1.00 0.00 N ATOM 26 CA GLU A 2 0.483 4.696 7.985 1.00 0.00 C ATOM 27 C GLU A 2 -0.728 3.861 7.573 1.00 0.00 C ATOM 28 O GLU A 2 -1.832 4.095 8.025 1.00 0.00 O ATOM 29 CB GLU A 2 0.747 4.492 9.475 1.00 0.00 C ATOM 30 CG GLU A 2 2.169 4.932 9.812 1.00 0.00 C ATOM 31 CD GLU A 2 3.139 3.827 9.414 1.00 0.00 C ATOM 32 OE1 GLU A 2 3.102 3.424 8.266 1.00 0.00 O ATOM 33 OE2 GLU A 2 3.905 3.402 10.264 1.00 0.00 O ATOM 0 H GLU A 2 -0.415 6.580 8.397 1.00 0.00 H new ATOM 0 HA GLU A 2 1.357 4.387 7.412 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.030 5.065 10.063 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.609 3.443 9.738 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.412 5.854 9.285 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.255 5.142 10.878 1.00 0.00 H new ATOM 40 N GLY A 3 -0.540 2.888 6.722 1.00 0.00 N ATOM 41 CA GLY A 3 -1.701 2.053 6.303 1.00 0.00 C ATOM 42 C GLY A 3 -1.284 1.088 5.197 1.00 0.00 C ATOM 43 O GLY A 3 -0.142 1.051 4.784 1.00 0.00 O ATOM 0 H GLY A 3 0.356 2.638 6.304 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.084 1.495 7.157 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.510 2.693 5.951 1.00 0.00 H new ATOM 47 N TYR A 4 -2.208 0.301 4.713 1.00 0.00 N ATOM 48 CA TYR A 4 -1.876 -0.667 3.632 1.00 0.00 C ATOM 49 C TYR A 4 -2.135 -0.018 2.273 1.00 0.00 C ATOM 50 O TYR A 4 -2.972 0.853 2.139 1.00 0.00 O ATOM 51 CB TYR A 4 -2.753 -1.916 3.775 1.00 0.00 C ATOM 52 CG TYR A 4 -2.612 -2.483 5.170 1.00 0.00 C ATOM 53 CD1 TYR A 4 -3.274 -1.879 6.247 1.00 0.00 C ATOM 54 CD2 TYR A 4 -1.823 -3.615 5.382 1.00 0.00 C ATOM 55 CE1 TYR A 4 -3.143 -2.413 7.538 1.00 0.00 C ATOM 56 CE2 TYR A 4 -1.691 -4.147 6.671 1.00 0.00 C ATOM 57 CZ TYR A 4 -2.351 -3.547 7.747 1.00 0.00 C ATOM 58 OH TYR A 4 -2.219 -4.074 9.014 1.00 0.00 O ATOM 0 H TYR A 4 -3.180 0.288 5.022 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.826 -0.950 3.708 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.795 -1.664 3.578 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.461 -2.663 3.037 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -3.885 -1.003 6.084 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -1.314 -4.081 4.551 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.653 -1.949 8.369 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -1.079 -5.022 6.834 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.540 -4.781 9.005 1.00 0.00 H new ATOM 68 N LEU A 5 -1.426 -0.435 1.260 1.00 0.00 N ATOM 69 CA LEU A 5 -1.638 0.161 -0.088 1.00 0.00 C ATOM 70 C LEU A 5 -3.066 -0.131 -0.550 1.00 0.00 C ATOM 71 O LEU A 5 -3.783 -0.897 0.063 1.00 0.00 O ATOM 72 CB LEU A 5 -0.640 -0.449 -1.080 1.00 0.00 C ATOM 73 CG LEU A 5 0.695 0.291 -0.978 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.769 -0.475 -1.756 1.00 0.00 C ATOM 75 CD2 LEU A 5 0.540 1.694 -1.569 1.00 0.00 C ATOM 0 H LEU A 5 -0.711 -1.161 1.308 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.484 1.239 -0.040 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.498 -1.508 -0.865 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.031 -0.379 -2.095 1.00 0.00 H new ATOM 0 HG LEU A 5 0.992 0.364 0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.719 0.054 -1.682 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.877 -1.476 -1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.476 -0.550 -2.803 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.489 2.225 -1.499 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.244 1.617 -2.615 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.223 2.240 -1.015 1.00 0.00 H new ATOM 87 N VAL A 6 -3.486 0.474 -1.624 1.00 0.00 N ATOM 88 CA VAL A 6 -4.867 0.233 -2.128 1.00 0.00 C ATOM 89 C VAL A 6 -4.853 0.307 -3.661 1.00 0.00 C ATOM 90 O VAL A 6 -4.335 1.241 -4.243 1.00 0.00 O ATOM 91 CB VAL A 6 -5.810 1.298 -1.536 1.00 0.00 C ATOM 92 CG1 VAL A 6 -6.990 1.564 -2.479 1.00 0.00 C ATOM 93 CG2 VAL A 6 -6.347 0.802 -0.193 1.00 0.00 C ATOM 0 H VAL A 6 -2.931 1.127 -2.177 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.221 -0.753 -1.826 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.251 2.224 -1.403 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.643 2.319 -2.041 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.616 1.920 -3.439 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.551 0.642 -2.628 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.015 1.552 0.231 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.894 -0.129 -0.341 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.515 0.629 0.490 1.00 0.00 H new ATOM 103 N LYS A 7 -5.411 -0.674 -4.317 1.00 0.00 N ATOM 104 CA LYS A 7 -5.424 -0.664 -5.806 1.00 0.00 C ATOM 105 C LYS A 7 -6.233 0.527 -6.300 1.00 0.00 C ATOM 106 O LYS A 7 -7.319 0.787 -5.805 1.00 0.00 O ATOM 107 CB LYS A 7 -6.053 -1.958 -6.318 1.00 0.00 C ATOM 108 CG LYS A 7 -5.246 -3.155 -5.807 1.00 0.00 C ATOM 109 CD LYS A 7 -5.861 -4.452 -6.337 1.00 0.00 C ATOM 110 CE LYS A 7 -4.792 -5.259 -7.078 1.00 0.00 C ATOM 111 NZ LYS A 7 -5.440 -6.394 -7.796 1.00 0.00 N ATOM 0 H LYS A 7 -5.859 -1.482 -3.885 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.402 -0.586 -6.178 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.086 -2.031 -5.979 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.074 -1.958 -7.408 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.209 -3.073 -6.132 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.239 -3.163 -4.717 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.267 -5.038 -5.512 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.691 -4.226 -7.007 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.264 -4.620 -7.786 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.051 -5.635 -6.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.716 -6.944 -8.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.925 -7.007 -7.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.131 -6.023 -8.479 1.00 0.00 H new ATOM 125 N LYS A 8 -5.694 1.251 -7.284 1.00 0.00 N ATOM 126 CA LYS A 8 -6.387 2.462 -7.864 1.00 0.00 C ATOM 127 C LYS A 8 -7.812 2.567 -7.338 1.00 0.00 C ATOM 128 O LYS A 8 -8.722 1.996 -7.895 1.00 0.00 O ATOM 129 CB LYS A 8 -6.418 2.343 -9.389 1.00 0.00 C ATOM 130 CG LYS A 8 -5.955 3.662 -10.015 1.00 0.00 C ATOM 131 CD LYS A 8 -7.057 4.711 -9.858 1.00 0.00 C ATOM 132 CE LYS A 8 -6.768 5.901 -10.775 1.00 0.00 C ATOM 133 NZ LYS A 8 -7.597 7.064 -10.352 1.00 0.00 N ATOM 0 H LYS A 8 -4.790 1.043 -7.709 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.838 3.356 -7.569 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.772 1.528 -9.714 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.427 2.103 -9.725 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.039 4.005 -9.533 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.724 3.516 -11.070 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.025 4.276 -10.105 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.112 5.043 -8.821 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.710 6.159 -10.731 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.990 5.639 -11.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.402 7.874 -10.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.604 6.814 -10.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.364 7.318 -9.371 1.00 0.00 H new ATOM 147 N SER A 9 -7.969 3.260 -6.220 1.00 0.00 N ATOM 148 CA SER A 9 -9.255 3.421 -5.541 1.00 0.00 C ATOM 149 C SER A 9 -10.387 2.842 -6.309 1.00 0.00 C ATOM 150 O SER A 9 -10.632 3.144 -7.457 1.00 0.00 O ATOM 151 CB SER A 9 -9.554 4.866 -5.270 1.00 0.00 C ATOM 152 OG SER A 9 -10.744 4.913 -4.498 1.00 0.00 O ATOM 0 H SER A 9 -7.199 3.735 -5.749 1.00 0.00 H new ATOM 0 HA SER A 9 -9.158 2.877 -4.601 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.729 5.335 -4.734 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.680 5.414 -6.204 1.00 0.00 H new ATOM 0 HG SER A 9 -10.969 5.846 -4.300 1.00 0.00 H new ATOM 158 N ASP A 10 -11.046 2.023 -5.623 1.00 0.00 N ATOM 159 CA ASP A 10 -12.254 1.274 -6.129 1.00 0.00 C ATOM 160 C ASP A 10 -11.950 -0.228 -6.138 1.00 0.00 C ATOM 161 O ASP A 10 -12.816 -1.039 -6.401 1.00 0.00 O ATOM 162 CB ASP A 10 -12.667 1.725 -7.548 1.00 0.00 C ATOM 163 CG ASP A 10 -11.724 1.121 -8.599 1.00 0.00 C ATOM 164 OD1 ASP A 10 -11.627 -0.096 -8.655 1.00 0.00 O ATOM 165 OD2 ASP A 10 -11.127 1.884 -9.338 1.00 0.00 O ATOM 0 H ASP A 10 -10.810 1.799 -4.656 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.086 1.492 -5.459 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.693 1.416 -7.750 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.643 2.813 -7.612 1.00 0.00 H new ATOM 170 N GLY A 11 -10.731 -0.618 -5.845 1.00 0.00 N ATOM 171 CA GLY A 11 -10.413 -2.064 -5.834 1.00 0.00 C ATOM 172 C GLY A 11 -10.438 -2.565 -4.394 1.00 0.00 C ATOM 173 O GLY A 11 -11.480 -2.667 -3.782 1.00 0.00 O ATOM 0 H GLY A 11 -9.955 0.004 -5.616 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -11.136 -2.613 -6.437 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.432 -2.237 -6.276 1.00 0.00 H new ATOM 177 N CYS A 12 -9.298 -2.874 -3.855 1.00 0.00 N ATOM 178 CA CYS A 12 -9.235 -3.372 -2.455 1.00 0.00 C ATOM 179 C CYS A 12 -7.802 -3.233 -1.937 1.00 0.00 C ATOM 180 O CYS A 12 -6.917 -2.793 -2.645 1.00 0.00 O ATOM 181 CB CYS A 12 -9.633 -4.843 -2.442 1.00 0.00 C ATOM 182 SG CYS A 12 -11.439 -4.998 -2.387 1.00 0.00 S ATOM 0 H CYS A 12 -8.397 -2.803 -4.327 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.910 -2.797 -1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.244 -5.341 -3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.191 -5.340 -1.579 1.00 0.00 H new ATOM 187 N LYS A 13 -7.558 -3.609 -0.711 1.00 0.00 N ATOM 188 CA LYS A 13 -6.176 -3.502 -0.163 1.00 0.00 C ATOM 189 C LYS A 13 -5.188 -4.120 -1.158 1.00 0.00 C ATOM 190 O LYS A 13 -5.506 -5.062 -1.857 1.00 0.00 O ATOM 191 CB LYS A 13 -6.091 -4.249 1.172 1.00 0.00 C ATOM 192 CG LYS A 13 -6.709 -5.642 1.024 1.00 0.00 C ATOM 193 CD LYS A 13 -7.119 -6.166 2.401 1.00 0.00 C ATOM 194 CE LYS A 13 -6.868 -7.673 2.468 1.00 0.00 C ATOM 195 NZ LYS A 13 -7.545 -8.235 3.671 1.00 0.00 N ATOM 0 H LYS A 13 -8.254 -3.985 -0.067 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.929 -2.452 -0.004 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.051 -4.334 1.487 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.614 -3.689 1.947 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.577 -5.599 0.366 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.993 -6.322 0.562 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.551 -5.657 3.180 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.172 -5.953 2.584 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.245 -8.156 1.566 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.797 -7.873 2.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.375 -9.260 3.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.165 -7.782 4.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.568 -8.056 3.609 1.00 0.00 H new ATOM 209 N TYR A 14 -3.990 -3.602 -1.223 1.00 0.00 N ATOM 210 CA TYR A 14 -2.986 -4.153 -2.155 1.00 0.00 C ATOM 211 C TYR A 14 -2.435 -5.453 -1.564 1.00 0.00 C ATOM 212 O TYR A 14 -2.338 -5.596 -0.363 1.00 0.00 O ATOM 213 CB TYR A 14 -1.877 -3.128 -2.307 1.00 0.00 C ATOM 214 CG TYR A 14 -1.393 -3.110 -3.734 1.00 0.00 C ATOM 215 CD1 TYR A 14 -2.255 -2.688 -4.754 1.00 0.00 C ATOM 216 CD2 TYR A 14 -0.092 -3.514 -4.040 1.00 0.00 C ATOM 217 CE1 TYR A 14 -1.812 -2.670 -6.082 1.00 0.00 C ATOM 218 CE2 TYR A 14 0.353 -3.497 -5.368 1.00 0.00 C ATOM 219 CZ TYR A 14 -0.508 -3.076 -6.389 1.00 0.00 C ATOM 220 OH TYR A 14 -0.069 -3.061 -7.699 1.00 0.00 O ATOM 0 H TYR A 14 -3.669 -2.813 -0.661 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.423 -4.365 -3.131 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.241 -2.140 -2.024 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.052 -3.368 -1.636 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.261 -2.376 -4.516 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.571 -3.840 -3.252 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.476 -2.343 -6.869 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.360 -3.808 -5.604 1.00 0.00 H new ATOM 0 HH TYR A 14 0.860 -3.372 -7.736 1.00 0.00 H new ATOM 230 N ASP A 15 -2.105 -6.417 -2.383 1.00 0.00 N ATOM 231 CA ASP A 15 -1.604 -7.704 -1.823 1.00 0.00 C ATOM 232 C ASP A 15 -0.079 -7.819 -1.912 1.00 0.00 C ATOM 233 O ASP A 15 0.590 -7.121 -2.648 1.00 0.00 O ATOM 234 CB ASP A 15 -2.254 -8.880 -2.568 1.00 0.00 C ATOM 235 CG ASP A 15 -1.438 -10.164 -2.360 1.00 0.00 C ATOM 236 OD1 ASP A 15 -1.553 -10.747 -1.293 1.00 0.00 O ATOM 237 OD2 ASP A 15 -0.713 -10.537 -3.266 1.00 0.00 O ATOM 0 H ASP A 15 -2.160 -6.370 -3.400 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.875 -7.731 -0.768 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.273 -9.027 -2.209 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.320 -8.652 -3.632 1.00 0.00 H new ATOM 242 N CYS A 16 0.441 -8.745 -1.160 1.00 0.00 N ATOM 243 CA CYS A 16 1.904 -9.023 -1.138 1.00 0.00 C ATOM 244 C CYS A 16 2.077 -10.515 -0.844 1.00 0.00 C ATOM 245 O CYS A 16 1.188 -11.145 -0.310 1.00 0.00 O ATOM 246 CB CYS A 16 2.571 -8.202 -0.033 1.00 0.00 C ATOM 247 SG CYS A 16 1.811 -8.605 1.558 1.00 0.00 S ATOM 0 H CYS A 16 -0.106 -9.341 -0.539 1.00 0.00 H new ATOM 0 HA CYS A 16 2.363 -8.757 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.640 -8.414 -0.002 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.463 -7.137 -0.241 1.00 0.00 H new ATOM 252 N PHE A 17 3.187 -11.099 -1.188 1.00 0.00 N ATOM 253 CA PHE A 17 3.352 -12.557 -0.916 1.00 0.00 C ATOM 254 C PHE A 17 4.391 -12.780 0.191 1.00 0.00 C ATOM 255 O PHE A 17 4.085 -12.697 1.365 1.00 0.00 O ATOM 256 CB PHE A 17 3.799 -13.275 -2.192 1.00 0.00 C ATOM 257 CG PHE A 17 4.116 -14.715 -1.866 1.00 0.00 C ATOM 258 CD1 PHE A 17 3.436 -15.363 -0.827 1.00 0.00 C ATOM 259 CD2 PHE A 17 5.093 -15.403 -2.598 1.00 0.00 C ATOM 260 CE1 PHE A 17 3.730 -16.698 -0.521 1.00 0.00 C ATOM 261 CE2 PHE A 17 5.388 -16.737 -2.292 1.00 0.00 C ATOM 262 CZ PHE A 17 4.707 -17.384 -1.253 1.00 0.00 C ATOM 0 H PHE A 17 3.979 -10.641 -1.639 1.00 0.00 H new ATOM 0 HA PHE A 17 2.395 -12.961 -0.588 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.014 -13.225 -2.946 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.676 -12.783 -2.612 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.684 -14.833 -0.261 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.619 -14.904 -3.399 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.204 -17.198 0.279 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.140 -17.267 -2.857 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.936 -18.413 -1.016 1.00 0.00 H new ATOM 272 N TRP A 18 5.612 -13.079 -0.172 1.00 0.00 N ATOM 273 CA TRP A 18 6.660 -13.324 0.861 1.00 0.00 C ATOM 274 C TRP A 18 6.549 -12.276 1.970 1.00 0.00 C ATOM 275 O TRP A 18 6.681 -11.093 1.735 1.00 0.00 O ATOM 276 CB TRP A 18 8.043 -13.245 0.210 1.00 0.00 C ATOM 277 CG TRP A 18 9.113 -13.414 1.245 1.00 0.00 C ATOM 278 CD1 TRP A 18 10.295 -12.761 1.234 1.00 0.00 C ATOM 279 CD2 TRP A 18 9.133 -14.276 2.429 1.00 0.00 C ATOM 280 NE1 TRP A 18 11.040 -13.159 2.330 1.00 0.00 N ATOM 281 CE2 TRP A 18 10.367 -14.089 3.098 1.00 0.00 C ATOM 282 CE3 TRP A 18 8.213 -15.189 2.987 1.00 0.00 C ATOM 283 CZ2 TRP A 18 10.679 -14.778 4.269 1.00 0.00 C ATOM 284 CZ3 TRP A 18 8.528 -15.883 4.167 1.00 0.00 C ATOM 285 CH2 TRP A 18 9.757 -15.677 4.807 1.00 0.00 C ATOM 0 H TRP A 18 5.927 -13.164 -1.138 1.00 0.00 H new ATOM 0 HA TRP A 18 6.519 -14.315 1.293 1.00 0.00 H new ATOM 0 HB2 TRP A 18 8.139 -14.018 -0.552 1.00 0.00 H new ATOM 0 HB3 TRP A 18 8.162 -12.285 -0.293 1.00 0.00 H new ATOM 0 HD1 TRP A 18 10.608 -12.044 0.490 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.973 -12.808 2.545 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.261 -15.355 2.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 11.629 -14.617 4.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.817 -16.581 4.584 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.991 -16.213 5.715 1.00 0.00 H new ATOM 296 N LEU A 19 6.305 -12.704 3.180 1.00 0.00 N ATOM 297 CA LEU A 19 6.185 -11.732 4.303 1.00 0.00 C ATOM 298 C LEU A 19 7.581 -11.359 4.800 1.00 0.00 C ATOM 299 O LEU A 19 8.471 -12.184 4.854 1.00 0.00 O ATOM 300 CB LEU A 19 5.397 -12.368 5.448 1.00 0.00 C ATOM 301 CG LEU A 19 4.191 -13.117 4.883 1.00 0.00 C ATOM 302 CD1 LEU A 19 4.443 -14.621 4.968 1.00 0.00 C ATOM 303 CD2 LEU A 19 2.943 -12.765 5.696 1.00 0.00 C ATOM 0 H LEU A 19 6.184 -13.683 3.438 1.00 0.00 H new ATOM 0 HA LEU A 19 5.666 -10.839 3.955 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.035 -13.053 6.006 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.066 -11.600 6.147 1.00 0.00 H new ATOM 0 HG LEU A 19 4.040 -12.829 3.843 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.584 -15.157 4.565 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.332 -14.874 4.390 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.593 -14.906 6.009 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.083 -13.300 5.292 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.093 -13.053 6.737 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.762 -11.692 5.639 1.00 0.00 H new ATOM 315 N GLY A 20 7.781 -10.125 5.164 1.00 0.00 N ATOM 316 CA GLY A 20 9.122 -9.707 5.659 1.00 0.00 C ATOM 317 C GLY A 20 9.656 -8.573 4.787 1.00 0.00 C ATOM 318 O GLY A 20 8.907 -7.858 4.153 1.00 0.00 O ATOM 0 H GLY A 20 7.076 -9.388 5.141 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.053 -9.380 6.697 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.810 -10.552 5.636 1.00 0.00 H new ATOM 322 N LYS A 21 10.948 -8.403 4.750 1.00 0.00 N ATOM 323 CA LYS A 21 11.532 -7.314 3.919 1.00 0.00 C ATOM 324 C LYS A 21 11.300 -7.622 2.439 1.00 0.00 C ATOM 325 O LYS A 21 11.723 -8.643 1.934 1.00 0.00 O ATOM 326 CB LYS A 21 13.033 -7.220 4.188 1.00 0.00 C ATOM 327 CG LYS A 21 13.341 -5.908 4.909 1.00 0.00 C ATOM 328 CD LYS A 21 14.685 -5.363 4.422 1.00 0.00 C ATOM 329 CE LYS A 21 14.553 -4.895 2.972 1.00 0.00 C ATOM 330 NZ LYS A 21 14.984 -3.472 2.869 1.00 0.00 N ATOM 0 H LYS A 21 11.625 -8.971 5.259 1.00 0.00 H new ATOM 0 HA LYS A 21 11.055 -6.367 4.173 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.358 -8.065 4.794 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.585 -7.270 3.250 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.551 -5.182 4.718 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.371 -6.071 5.986 1.00 0.00 H new ATOM 0 HD2 LYS A 21 15.004 -4.535 5.055 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.451 -6.135 4.497 1.00 0.00 H new ATOM 0 HE2 LYS A 21 15.164 -5.519 2.320 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.521 -4.999 2.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.895 -3.153 1.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 14.383 -2.882 3.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 15.975 -3.387 3.172 1.00 0.00 H new ATOM 344 N ASN A 22 10.632 -6.748 1.740 1.00 0.00 N ATOM 345 CA ASN A 22 10.372 -6.986 0.293 1.00 0.00 C ATOM 346 C ASN A 22 10.910 -5.803 -0.515 1.00 0.00 C ATOM 347 O ASN A 22 10.808 -4.664 -0.103 1.00 0.00 O ATOM 348 CB ASN A 22 8.864 -7.115 0.066 1.00 0.00 C ATOM 349 CG ASN A 22 8.525 -8.535 -0.387 1.00 0.00 C ATOM 350 OD1 ASN A 22 9.147 -9.068 -1.288 1.00 0.00 O ATOM 351 ND2 ASN A 22 7.551 -9.175 0.202 1.00 0.00 N ATOM 0 H ASN A 22 10.254 -5.876 2.110 1.00 0.00 H new ATOM 0 HA ASN A 22 10.868 -7.903 -0.026 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.328 -6.880 0.985 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.538 -6.397 -0.686 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.311 -10.122 -0.093 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.030 -8.728 0.957 1.00 0.00 H new ATOM 358 N GLU A 23 11.482 -6.057 -1.662 1.00 0.00 N ATOM 359 CA GLU A 23 12.021 -4.939 -2.488 1.00 0.00 C ATOM 360 C GLU A 23 10.939 -4.444 -3.449 1.00 0.00 C ATOM 361 O GLU A 23 10.904 -3.286 -3.817 1.00 0.00 O ATOM 362 CB GLU A 23 13.228 -5.429 -3.293 1.00 0.00 C ATOM 363 CG GLU A 23 14.010 -4.225 -3.826 1.00 0.00 C ATOM 364 CD GLU A 23 14.766 -3.554 -2.677 1.00 0.00 C ATOM 365 OE1 GLU A 23 14.371 -3.751 -1.540 1.00 0.00 O ATOM 366 OE2 GLU A 23 15.729 -2.856 -2.954 1.00 0.00 O ATOM 0 H GLU A 23 11.599 -6.988 -2.061 1.00 0.00 H new ATOM 0 HA GLU A 23 12.328 -4.124 -1.833 1.00 0.00 H new ATOM 0 HB2 GLU A 23 13.872 -6.045 -2.665 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.896 -6.056 -4.121 1.00 0.00 H new ATOM 0 HG2 GLU A 23 14.710 -4.546 -4.597 1.00 0.00 H new ATOM 0 HG3 GLU A 23 13.328 -3.513 -4.291 1.00 0.00 H new ATOM 373 N HIS A 24 10.061 -5.312 -3.865 1.00 0.00 N ATOM 374 CA HIS A 24 8.987 -4.897 -4.810 1.00 0.00 C ATOM 375 C HIS A 24 7.917 -4.083 -4.070 1.00 0.00 C ATOM 376 O HIS A 24 7.111 -3.409 -4.679 1.00 0.00 O ATOM 377 CB HIS A 24 8.347 -6.140 -5.421 1.00 0.00 C ATOM 378 CG HIS A 24 9.000 -6.439 -6.741 1.00 0.00 C ATOM 379 ND1 HIS A 24 9.518 -7.687 -7.043 1.00 0.00 N ATOM 380 CD2 HIS A 24 9.222 -5.662 -7.849 1.00 0.00 C ATOM 381 CE1 HIS A 24 10.021 -7.625 -8.291 1.00 0.00 C ATOM 382 NE2 HIS A 24 9.867 -6.411 -8.827 1.00 0.00 N ATOM 0 H HIS A 24 10.040 -6.294 -3.591 1.00 0.00 H new ATOM 0 HA HIS A 24 9.421 -4.279 -5.596 1.00 0.00 H new ATOM 0 HB2 HIS A 24 8.459 -6.989 -4.747 1.00 0.00 H new ATOM 0 HB3 HIS A 24 7.277 -5.981 -5.559 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.939 -4.625 -7.947 1.00 0.00 H new ATOM 0 HE1 HIS A 24 10.491 -8.455 -8.797 1.00 0.00 H new ATOM 0 HE2 HIS A 24 10.159 -6.101 -9.754 1.00 0.00 H new ATOM 390 N CYS A 25 7.905 -4.138 -2.764 1.00 0.00 N ATOM 391 CA CYS A 25 6.884 -3.363 -1.996 1.00 0.00 C ATOM 392 C CYS A 25 7.387 -1.935 -1.781 1.00 0.00 C ATOM 393 O CYS A 25 6.769 -0.979 -2.205 1.00 0.00 O ATOM 394 CB CYS A 25 6.646 -4.033 -0.639 1.00 0.00 C ATOM 395 SG CYS A 25 4.913 -4.547 -0.514 1.00 0.00 S ATOM 0 H CYS A 25 8.555 -4.683 -2.197 1.00 0.00 H new ATOM 0 HA CYS A 25 5.949 -3.339 -2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.301 -4.897 -0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.890 -3.342 0.168 1.00 0.00 H new ATOM 400 N ASN A 26 8.508 -1.781 -1.127 1.00 0.00 N ATOM 401 CA ASN A 26 9.048 -0.411 -0.893 1.00 0.00 C ATOM 402 C ASN A 26 9.215 0.303 -2.235 1.00 0.00 C ATOM 403 O ASN A 26 9.236 1.515 -2.306 1.00 0.00 O ATOM 404 CB ASN A 26 10.408 -0.504 -0.196 1.00 0.00 C ATOM 405 CG ASN A 26 11.336 -1.403 -1.011 1.00 0.00 C ATOM 406 OD1 ASN A 26 11.596 -2.529 -0.634 1.00 0.00 O ATOM 407 ND2 ASN A 26 11.853 -0.950 -2.120 1.00 0.00 N ATOM 0 H ASN A 26 9.071 -2.542 -0.746 1.00 0.00 H new ATOM 0 HA ASN A 26 8.356 0.147 -0.262 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.845 0.489 -0.093 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.287 -0.905 0.810 1.00 0.00 H new ATOM 0 HD21 ASN A 26 12.476 -1.541 -2.671 1.00 0.00 H new ATOM 0 HD22 ASN A 26 11.634 -0.005 -2.436 1.00 0.00 H new ATOM 414 N THR A 27 9.333 -0.441 -3.306 1.00 0.00 N ATOM 415 CA THR A 27 9.494 0.201 -4.640 1.00 0.00 C ATOM 416 C THR A 27 8.151 0.816 -5.058 1.00 0.00 C ATOM 417 O THR A 27 8.093 1.902 -5.601 1.00 0.00 O ATOM 418 CB THR A 27 9.974 -0.858 -5.670 1.00 0.00 C ATOM 419 OG1 THR A 27 10.964 -0.280 -6.509 1.00 0.00 O ATOM 420 CG2 THR A 27 8.807 -1.359 -6.536 1.00 0.00 C ATOM 0 H THR A 27 9.325 -1.461 -3.312 1.00 0.00 H new ATOM 0 HA THR A 27 10.243 0.992 -4.596 1.00 0.00 H new ATOM 0 HB THR A 27 10.387 -1.706 -5.124 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.271 -0.946 -7.159 1.00 0.00 H new ATOM 0 HG21 THR A 27 9.173 -2.099 -7.247 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.049 -1.813 -5.898 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.370 -0.520 -7.078 1.00 0.00 H new ATOM 428 N GLU A 28 7.071 0.128 -4.800 1.00 0.00 N ATOM 429 CA GLU A 28 5.736 0.671 -5.171 1.00 0.00 C ATOM 430 C GLU A 28 5.437 1.901 -4.307 1.00 0.00 C ATOM 431 O GLU A 28 4.526 2.655 -4.579 1.00 0.00 O ATOM 432 CB GLU A 28 4.663 -0.394 -4.930 1.00 0.00 C ATOM 433 CG GLU A 28 4.080 -0.846 -6.269 1.00 0.00 C ATOM 434 CD GLU A 28 4.968 -1.939 -6.866 1.00 0.00 C ATOM 435 OE1 GLU A 28 5.154 -2.948 -6.207 1.00 0.00 O ATOM 436 OE2 GLU A 28 5.446 -1.748 -7.971 1.00 0.00 O ATOM 0 H GLU A 28 7.057 -0.786 -4.348 1.00 0.00 H new ATOM 0 HA GLU A 28 5.735 0.951 -6.224 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.093 -1.246 -4.403 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.873 0.008 -4.295 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.066 -1.222 -6.129 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.015 -0.001 -6.954 1.00 0.00 H new ATOM 443 N CYS A 29 6.201 2.106 -3.266 1.00 0.00 N ATOM 444 CA CYS A 29 5.964 3.286 -2.384 1.00 0.00 C ATOM 445 C CYS A 29 6.903 4.422 -2.792 1.00 0.00 C ATOM 446 O CYS A 29 6.558 5.586 -2.718 1.00 0.00 O ATOM 447 CB CYS A 29 6.238 2.901 -0.930 1.00 0.00 C ATOM 448 SG CYS A 29 4.863 3.449 0.112 1.00 0.00 S ATOM 0 H CYS A 29 6.979 1.507 -2.989 1.00 0.00 H new ATOM 0 HA CYS A 29 4.929 3.612 -2.485 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.363 1.821 -0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.168 3.357 -0.592 1.00 0.00 H new ATOM 453 N LYS A 30 8.092 4.095 -3.219 1.00 0.00 N ATOM 454 CA LYS A 30 9.053 5.153 -3.630 1.00 0.00 C ATOM 455 C LYS A 30 8.497 5.891 -4.848 1.00 0.00 C ATOM 456 O LYS A 30 8.855 7.020 -5.119 1.00 0.00 O ATOM 457 CB LYS A 30 10.398 4.512 -3.983 1.00 0.00 C ATOM 458 CG LYS A 30 11.523 5.272 -3.277 1.00 0.00 C ATOM 459 CD LYS A 30 12.756 5.329 -4.185 1.00 0.00 C ATOM 460 CE LYS A 30 13.707 6.423 -3.690 1.00 0.00 C ATOM 461 NZ LYS A 30 13.169 7.759 -4.071 1.00 0.00 N ATOM 0 H LYS A 30 8.438 3.139 -3.300 1.00 0.00 H new ATOM 0 HA LYS A 30 9.196 5.859 -2.812 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.405 3.465 -3.680 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.551 4.533 -5.062 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.194 6.281 -3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.774 4.780 -2.337 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.264 4.365 -4.187 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.455 5.532 -5.213 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.819 6.360 -2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.698 6.281 -4.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.933 8.464 -4.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.784 7.716 -5.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.414 8.031 -3.409 1.00 0.00 H new ATOM 475 N ALA A 31 7.622 5.264 -5.583 1.00 0.00 N ATOM 476 CA ALA A 31 7.042 5.932 -6.780 1.00 0.00 C ATOM 477 C ALA A 31 6.600 7.350 -6.405 1.00 0.00 C ATOM 478 O ALA A 31 6.255 7.623 -5.272 1.00 0.00 O ATOM 479 CB ALA A 31 5.835 5.131 -7.275 1.00 0.00 C ATOM 0 H ALA A 31 7.284 4.318 -5.406 1.00 0.00 H new ATOM 0 HA ALA A 31 7.791 5.983 -7.571 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.409 5.619 -8.152 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.152 4.122 -7.539 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.084 5.081 -6.487 1.00 0.00 H new ATOM 485 N LYS A 32 6.610 8.257 -7.345 1.00 0.00 N ATOM 486 CA LYS A 32 6.195 9.658 -7.036 1.00 0.00 C ATOM 487 C LYS A 32 4.684 9.714 -6.799 1.00 0.00 C ATOM 488 O LYS A 32 4.142 10.738 -6.428 1.00 0.00 O ATOM 489 CB LYS A 32 6.562 10.570 -8.210 1.00 0.00 C ATOM 490 CG LYS A 32 5.930 10.031 -9.496 1.00 0.00 C ATOM 491 CD LYS A 32 5.880 11.143 -10.548 1.00 0.00 C ATOM 492 CE LYS A 32 7.164 11.117 -11.382 1.00 0.00 C ATOM 493 NZ LYS A 32 8.013 12.291 -11.026 1.00 0.00 N ATOM 0 H LYS A 32 6.887 8.090 -8.312 1.00 0.00 H new ATOM 0 HA LYS A 32 6.711 9.994 -6.137 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.212 11.585 -8.019 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.645 10.621 -8.319 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.508 9.187 -9.871 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.924 9.663 -9.293 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.012 11.008 -11.193 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.769 12.113 -10.062 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.710 10.191 -11.200 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.921 11.140 -12.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.885 12.273 -11.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.491 13.169 -11.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.256 12.250 -10.016 1.00 0.00 H new ATOM 507 N ASN A 33 4.001 8.622 -7.005 1.00 0.00 N ATOM 508 CA ASN A 33 2.524 8.616 -6.786 1.00 0.00 C ATOM 509 C ASN A 33 2.220 8.105 -5.372 1.00 0.00 C ATOM 510 O ASN A 33 1.130 7.649 -5.086 1.00 0.00 O ATOM 511 CB ASN A 33 1.850 7.708 -7.835 1.00 0.00 C ATOM 512 CG ASN A 33 1.946 6.240 -7.406 1.00 0.00 C ATOM 513 OD1 ASN A 33 2.842 5.863 -6.678 1.00 0.00 O ATOM 514 ND2 ASN A 33 1.052 5.390 -7.835 1.00 0.00 N ATOM 0 H ASN A 33 4.399 7.735 -7.315 1.00 0.00 H new ATOM 0 HA ASN A 33 2.134 9.628 -6.891 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.804 7.992 -7.954 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.329 7.843 -8.805 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.106 4.410 -7.559 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.299 5.707 -8.446 1.00 0.00 H new ATOM 521 N GLN A 34 3.176 8.179 -4.487 1.00 0.00 N ATOM 522 CA GLN A 34 2.951 7.700 -3.093 1.00 0.00 C ATOM 523 C GLN A 34 3.646 8.653 -2.115 1.00 0.00 C ATOM 524 O GLN A 34 3.026 9.216 -1.236 1.00 0.00 O ATOM 525 CB GLN A 34 3.539 6.297 -2.941 1.00 0.00 C ATOM 526 CG GLN A 34 2.419 5.299 -2.665 1.00 0.00 C ATOM 527 CD GLN A 34 2.053 4.571 -3.956 1.00 0.00 C ATOM 528 OE1 GLN A 34 2.898 4.346 -4.802 1.00 0.00 O ATOM 529 NE2 GLN A 34 0.821 4.189 -4.147 1.00 0.00 N ATOM 0 H GLN A 34 4.107 8.552 -4.670 1.00 0.00 H new ATOM 0 HA GLN A 34 1.882 7.672 -2.880 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.074 6.016 -3.848 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.262 6.281 -2.126 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.736 4.581 -1.908 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.546 5.817 -2.268 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.113 4.378 -3.438 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.566 3.701 -5.006 1.00 0.00 H new ATOM 538 N GLY A 35 4.933 8.837 -2.266 1.00 0.00 N ATOM 539 CA GLY A 35 5.671 9.758 -1.349 1.00 0.00 C ATOM 540 C GLY A 35 6.175 8.985 -0.123 1.00 0.00 C ATOM 541 O GLY A 35 7.023 9.455 0.611 1.00 0.00 O ATOM 0 H GLY A 35 5.504 8.390 -2.983 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.512 10.211 -1.874 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.017 10.571 -1.033 1.00 0.00 H new ATOM 545 N GLY A 36 5.660 7.808 0.106 1.00 0.00 N ATOM 546 CA GLY A 36 6.113 7.011 1.289 1.00 0.00 C ATOM 547 C GLY A 36 7.630 6.816 1.235 1.00 0.00 C ATOM 548 O GLY A 36 8.320 7.446 0.456 1.00 0.00 O ATOM 0 H GLY A 36 4.947 7.362 -0.471 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.836 7.522 2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.613 6.042 1.299 1.00 0.00 H new ATOM 552 N SER A 37 8.155 5.949 2.062 1.00 0.00 N ATOM 553 CA SER A 37 9.628 5.717 2.060 1.00 0.00 C ATOM 554 C SER A 37 9.922 4.238 2.327 1.00 0.00 C ATOM 555 O SER A 37 10.647 3.599 1.591 1.00 0.00 O ATOM 556 CB SER A 37 10.278 6.569 3.150 1.00 0.00 C ATOM 557 OG SER A 37 10.185 5.889 4.396 1.00 0.00 O ATOM 0 H SER A 37 7.628 5.394 2.736 1.00 0.00 H new ATOM 0 HA SER A 37 10.034 5.994 1.087 1.00 0.00 H new ATOM 0 HB2 SER A 37 11.323 6.760 2.904 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.783 7.538 3.214 1.00 0.00 H new ATOM 0 HG SER A 37 10.602 6.432 5.097 1.00 0.00 H new ATOM 563 N TYR A 38 9.374 3.687 3.378 1.00 0.00 N ATOM 564 CA TYR A 38 9.638 2.250 3.683 1.00 0.00 C ATOM 565 C TYR A 38 8.341 1.553 4.101 1.00 0.00 C ATOM 566 O TYR A 38 7.340 2.185 4.377 1.00 0.00 O ATOM 567 CB TYR A 38 10.659 2.150 4.821 1.00 0.00 C ATOM 568 CG TYR A 38 12.054 2.092 4.244 1.00 0.00 C ATOM 569 CD1 TYR A 38 12.395 1.086 3.329 1.00 0.00 C ATOM 570 CD2 TYR A 38 13.008 3.047 4.623 1.00 0.00 C ATOM 571 CE1 TYR A 38 13.689 1.036 2.794 1.00 0.00 C ATOM 572 CE2 TYR A 38 14.301 2.995 4.087 1.00 0.00 C ATOM 573 CZ TYR A 38 14.640 1.990 3.173 1.00 0.00 C ATOM 574 OH TYR A 38 15.913 1.942 2.647 1.00 0.00 O ATOM 0 H TYR A 38 8.759 4.167 4.035 1.00 0.00 H new ATOM 0 HA TYR A 38 10.032 1.764 2.790 1.00 0.00 H new ATOM 0 HB2 TYR A 38 10.564 3.009 5.485 1.00 0.00 H new ATOM 0 HB3 TYR A 38 10.465 1.261 5.421 1.00 0.00 H new ATOM 0 HD1 TYR A 38 11.661 0.350 3.037 1.00 0.00 H new ATOM 0 HD2 TYR A 38 12.746 3.822 5.328 1.00 0.00 H new ATOM 0 HE1 TYR A 38 13.952 0.261 2.089 1.00 0.00 H new ATOM 0 HE2 TYR A 38 15.036 3.730 4.379 1.00 0.00 H new ATOM 0 HH TYR A 38 16.447 2.677 3.014 1.00 0.00 H new ATOM 584 N GLY A 39 8.358 0.249 4.146 1.00 0.00 N ATOM 585 CA GLY A 39 7.138 -0.514 4.542 1.00 0.00 C ATOM 586 C GLY A 39 7.439 -2.013 4.453 1.00 0.00 C ATOM 587 O GLY A 39 8.523 -2.454 4.782 1.00 0.00 O ATOM 0 H GLY A 39 9.171 -0.326 3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.841 -0.249 5.557 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.304 -0.258 3.888 1.00 0.00 H new ATOM 591 N TYR A 40 6.498 -2.803 4.007 1.00 0.00 N ATOM 592 CA TYR A 40 6.758 -4.268 3.898 1.00 0.00 C ATOM 593 C TYR A 40 5.447 -5.024 3.683 1.00 0.00 C ATOM 594 O TYR A 40 4.386 -4.441 3.589 1.00 0.00 O ATOM 595 CB TYR A 40 7.421 -4.767 5.184 1.00 0.00 C ATOM 596 CG TYR A 40 6.875 -4.008 6.374 1.00 0.00 C ATOM 597 CD1 TYR A 40 5.543 -3.567 6.383 1.00 0.00 C ATOM 598 CD2 TYR A 40 7.701 -3.754 7.475 1.00 0.00 C ATOM 599 CE1 TYR A 40 5.043 -2.872 7.491 1.00 0.00 C ATOM 600 CE2 TYR A 40 7.199 -3.058 8.582 1.00 0.00 C ATOM 601 CZ TYR A 40 5.871 -2.619 8.590 1.00 0.00 C ATOM 602 OH TYR A 40 5.377 -1.936 9.682 1.00 0.00 O ATOM 0 H TYR A 40 5.568 -2.500 3.716 1.00 0.00 H new ATOM 0 HA TYR A 40 7.417 -4.446 3.048 1.00 0.00 H new ATOM 0 HB2 TYR A 40 7.238 -5.834 5.307 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.501 -4.634 5.122 1.00 0.00 H new ATOM 0 HD1 TYR A 40 4.903 -3.764 5.535 1.00 0.00 H new ATOM 0 HD2 TYR A 40 8.726 -4.095 7.471 1.00 0.00 H new ATOM 0 HE1 TYR A 40 4.018 -2.531 7.497 1.00 0.00 H new ATOM 0 HE2 TYR A 40 7.838 -2.860 9.430 1.00 0.00 H new ATOM 0 HH TYR A 40 6.081 -1.846 10.357 1.00 0.00 H new ATOM 612 N CYS A 41 5.519 -6.324 3.611 1.00 0.00 N ATOM 613 CA CYS A 41 4.290 -7.140 3.409 1.00 0.00 C ATOM 614 C CYS A 41 3.735 -7.550 4.776 1.00 0.00 C ATOM 615 O CYS A 41 4.414 -8.166 5.572 1.00 0.00 O ATOM 616 CB CYS A 41 4.647 -8.386 2.593 1.00 0.00 C ATOM 617 SG CYS A 41 3.260 -9.546 2.604 1.00 0.00 S ATOM 0 H CYS A 41 6.384 -6.860 3.684 1.00 0.00 H new ATOM 0 HA CYS A 41 3.537 -6.563 2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.888 -8.104 1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.534 -8.862 3.010 1.00 0.00 H new ATOM 622 N TYR A 42 2.509 -7.200 5.064 1.00 0.00 N ATOM 623 CA TYR A 42 1.923 -7.556 6.390 1.00 0.00 C ATOM 624 C TYR A 42 0.862 -8.643 6.227 1.00 0.00 C ATOM 625 O TYR A 42 -0.312 -8.357 6.112 1.00 0.00 O ATOM 626 CB TYR A 42 1.285 -6.329 7.002 1.00 0.00 C ATOM 627 CG TYR A 42 1.320 -6.438 8.505 1.00 0.00 C ATOM 628 CD1 TYR A 42 2.532 -6.301 9.193 1.00 0.00 C ATOM 629 CD2 TYR A 42 0.137 -6.675 9.213 1.00 0.00 C ATOM 630 CE1 TYR A 42 2.559 -6.402 10.590 1.00 0.00 C ATOM 631 CE2 TYR A 42 0.164 -6.776 10.609 1.00 0.00 C ATOM 632 CZ TYR A 42 1.375 -6.639 11.297 1.00 0.00 C ATOM 633 OH TYR A 42 1.402 -6.737 12.673 1.00 0.00 O ATOM 0 H TYR A 42 1.889 -6.684 4.440 1.00 0.00 H new ATOM 0 HA TYR A 42 2.717 -7.927 7.038 1.00 0.00 H new ATOM 0 HB2 TYR A 42 1.814 -5.432 6.680 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.255 -6.232 6.658 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.445 -6.118 8.647 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -0.798 -6.780 8.682 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.493 -6.297 11.121 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.750 -6.960 11.155 1.00 0.00 H new ATOM 0 HH TYR A 42 0.496 -6.902 13.007 1.00 0.00 H new ATOM 643 N ALA A 43 1.278 -9.885 6.216 1.00 0.00 N ATOM 644 CA ALA A 43 0.323 -11.023 6.059 1.00 0.00 C ATOM 645 C ALA A 43 0.093 -11.255 4.588 1.00 0.00 C ATOM 646 O ALA A 43 0.426 -12.288 4.043 1.00 0.00 O ATOM 647 CB ALA A 43 -1.009 -10.694 6.739 1.00 0.00 C ATOM 0 H ALA A 43 2.255 -10.162 6.311 1.00 0.00 H new ATOM 0 HA ALA A 43 0.739 -11.917 6.523 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.696 -11.531 6.617 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.841 -10.514 7.801 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.440 -9.802 6.284 1.00 0.00 H new ATOM 653 N PHE A 44 -0.456 -10.288 3.953 1.00 0.00 N ATOM 654 CA PHE A 44 -0.729 -10.380 2.492 1.00 0.00 C ATOM 655 C PHE A 44 -1.118 -8.992 1.959 1.00 0.00 C ATOM 656 O PHE A 44 -1.783 -8.875 0.952 1.00 0.00 O ATOM 657 CB PHE A 44 -1.883 -11.357 2.238 1.00 0.00 C ATOM 658 CG PHE A 44 -1.379 -12.777 2.348 1.00 0.00 C ATOM 659 CD1 PHE A 44 -0.194 -13.156 1.702 1.00 0.00 C ATOM 660 CD2 PHE A 44 -2.095 -13.714 3.099 1.00 0.00 C ATOM 661 CE1 PHE A 44 0.271 -14.471 1.808 1.00 0.00 C ATOM 662 CE2 PHE A 44 -1.629 -15.029 3.208 1.00 0.00 C ATOM 663 CZ PHE A 44 -0.446 -15.408 2.563 1.00 0.00 C ATOM 0 H PHE A 44 -0.740 -9.408 4.384 1.00 0.00 H new ATOM 0 HA PHE A 44 0.166 -10.737 1.982 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.682 -11.187 2.960 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.306 -11.186 1.248 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.360 -12.433 1.122 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.009 -13.423 3.596 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.182 -14.764 1.308 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.182 -15.751 3.790 1.00 0.00 H new ATOM 0 HZ PHE A 44 -0.086 -16.423 2.647 1.00 0.00 H new ATOM 673 N ALA A 45 -0.700 -7.940 2.624 1.00 0.00 N ATOM 674 CA ALA A 45 -1.041 -6.567 2.146 1.00 0.00 C ATOM 675 C ALA A 45 0.125 -5.618 2.456 1.00 0.00 C ATOM 676 O ALA A 45 0.497 -5.430 3.596 1.00 0.00 O ATOM 677 CB ALA A 45 -2.309 -6.075 2.851 1.00 0.00 C ATOM 0 H ALA A 45 -0.139 -7.976 3.475 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.216 -6.589 1.070 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.555 -5.073 2.500 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -3.135 -6.751 2.628 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -2.141 -6.051 3.928 1.00 0.00 H new ATOM 683 N CYS A 46 0.712 -5.033 1.444 1.00 0.00 N ATOM 684 CA CYS A 46 1.864 -4.109 1.671 1.00 0.00 C ATOM 685 C CYS A 46 1.504 -3.043 2.710 1.00 0.00 C ATOM 686 O CYS A 46 0.351 -2.790 2.994 1.00 0.00 O ATOM 687 CB CYS A 46 2.238 -3.419 0.355 1.00 0.00 C ATOM 688 SG CYS A 46 3.997 -2.983 0.379 1.00 0.00 S ATOM 0 H CYS A 46 0.443 -5.156 0.468 1.00 0.00 H new ATOM 0 HA CYS A 46 2.707 -4.693 2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.028 -4.079 -0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.632 -2.523 0.217 1.00 0.00 H new ATOM 693 N TRP A 47 2.501 -2.413 3.267 1.00 0.00 N ATOM 694 CA TRP A 47 2.270 -1.348 4.284 1.00 0.00 C ATOM 695 C TRP A 47 3.249 -0.209 3.984 1.00 0.00 C ATOM 696 O TRP A 47 4.234 -0.413 3.302 1.00 0.00 O ATOM 697 CB TRP A 47 2.535 -1.932 5.676 1.00 0.00 C ATOM 698 CG TRP A 47 2.593 -0.847 6.702 1.00 0.00 C ATOM 699 CD1 TRP A 47 3.653 -0.033 6.912 1.00 0.00 C ATOM 700 CD2 TRP A 47 1.578 -0.458 7.673 1.00 0.00 C ATOM 701 NE1 TRP A 47 3.352 0.831 7.951 1.00 0.00 N ATOM 702 CE2 TRP A 47 2.083 0.609 8.450 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.277 -0.922 7.951 1.00 0.00 C ATOM 704 CZ2 TRP A 47 1.331 1.194 9.466 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.483 -0.334 8.975 1.00 0.00 C ATOM 706 CH2 TRP A 47 0.045 0.722 9.730 1.00 0.00 C ATOM 0 H TRP A 47 3.483 -2.594 3.057 1.00 0.00 H new ATOM 0 HA TRP A 47 1.246 -0.975 4.252 1.00 0.00 H new ATOM 0 HB2 TRP A 47 1.749 -2.641 5.934 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.474 -2.485 5.671 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.581 -0.054 6.360 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.989 1.544 8.305 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.138 -1.735 7.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 1.741 2.008 10.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.479 -0.697 9.182 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -0.544 1.171 10.516 1.00 0.00 H new ATOM 717 N CYS A 48 3.008 0.992 4.451 1.00 0.00 N ATOM 718 CA CYS A 48 3.974 2.083 4.121 1.00 0.00 C ATOM 719 C CYS A 48 3.960 3.176 5.189 1.00 0.00 C ATOM 720 O CYS A 48 3.017 3.319 5.947 1.00 0.00 O ATOM 721 CB CYS A 48 3.606 2.691 2.765 1.00 0.00 C ATOM 722 SG CYS A 48 4.665 1.978 1.482 1.00 0.00 S ATOM 0 H CYS A 48 2.210 1.258 5.028 1.00 0.00 H new ATOM 0 HA CYS A 48 4.976 1.656 4.083 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.558 2.495 2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.729 3.774 2.794 1.00 0.00 H new ATOM 727 N GLU A 49 5.019 3.951 5.242 1.00 0.00 N ATOM 728 CA GLU A 49 5.120 5.051 6.244 1.00 0.00 C ATOM 729 C GLU A 49 5.210 6.396 5.515 1.00 0.00 C ATOM 730 O GLU A 49 6.248 7.028 5.487 1.00 0.00 O ATOM 731 CB GLU A 49 6.389 4.856 7.070 1.00 0.00 C ATOM 732 CG GLU A 49 6.105 5.142 8.547 1.00 0.00 C ATOM 733 CD GLU A 49 5.801 6.627 8.734 1.00 0.00 C ATOM 734 OE1 GLU A 49 5.988 7.376 7.788 1.00 0.00 O ATOM 735 OE2 GLU A 49 5.387 6.994 9.823 1.00 0.00 O ATOM 0 H GLU A 49 5.825 3.863 4.624 1.00 0.00 H new ATOM 0 HA GLU A 49 4.243 5.038 6.891 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.755 3.836 6.953 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.174 5.520 6.707 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.261 4.542 8.888 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.964 4.857 9.154 1.00 0.00 H new ATOM 742 N GLY A 50 4.140 6.838 4.929 1.00 0.00 N ATOM 743 CA GLY A 50 4.170 8.142 4.206 1.00 0.00 C ATOM 744 C GLY A 50 3.184 8.105 3.037 1.00 0.00 C ATOM 745 O GLY A 50 3.366 7.376 2.083 1.00 0.00 O ATOM 0 H GLY A 50 3.242 6.355 4.917 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.911 8.953 4.887 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.177 8.343 3.839 1.00 0.00 H new ATOM 749 N LEU A 51 2.137 8.886 3.105 1.00 0.00 N ATOM 750 CA LEU A 51 1.137 8.893 1.998 1.00 0.00 C ATOM 751 C LEU A 51 0.211 10.117 2.153 1.00 0.00 C ATOM 752 O LEU A 51 -0.548 10.196 3.100 1.00 0.00 O ATOM 753 CB LEU A 51 0.306 7.606 2.067 1.00 0.00 C ATOM 754 CG LEU A 51 -0.157 7.211 0.662 1.00 0.00 C ATOM 755 CD1 LEU A 51 1.059 6.997 -0.244 1.00 0.00 C ATOM 756 CD2 LEU A 51 -0.964 5.914 0.733 1.00 0.00 C ATOM 0 H LEU A 51 1.932 9.518 3.879 1.00 0.00 H new ATOM 0 HA LEU A 51 1.648 8.948 1.037 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.899 6.802 2.504 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.557 7.754 2.716 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.778 8.009 0.255 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.724 6.716 -1.242 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.637 7.919 -0.301 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.683 6.203 0.166 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.293 5.635 -0.268 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -0.341 5.120 1.145 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.834 6.062 1.373 1.00 0.00 H new ATOM 768 N PRO A 52 0.301 11.039 1.214 1.00 0.00 N ATOM 769 CA PRO A 52 -0.523 12.257 1.240 1.00 0.00 C ATOM 770 C PRO A 52 -2.013 11.899 1.227 1.00 0.00 C ATOM 771 O PRO A 52 -2.390 10.772 0.978 1.00 0.00 O ATOM 772 CB PRO A 52 -0.143 13.022 -0.035 1.00 0.00 C ATOM 773 CG PRO A 52 0.979 12.213 -0.748 1.00 0.00 C ATOM 774 CD PRO A 52 1.220 10.933 0.075 1.00 0.00 C ATOM 0 HA PRO A 52 -0.350 12.848 2.139 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.009 13.134 -0.688 1.00 0.00 H new ATOM 0 HB3 PRO A 52 0.204 14.026 0.209 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.684 11.964 -1.767 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.893 12.803 -0.816 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.017 10.039 -0.515 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.256 10.866 0.408 1.00 0.00 H new ATOM 782 N GLU A 53 -2.859 12.856 1.496 1.00 0.00 N ATOM 783 CA GLU A 53 -4.325 12.579 1.505 1.00 0.00 C ATOM 784 C GLU A 53 -4.827 12.387 0.066 1.00 0.00 C ATOM 785 O GLU A 53 -5.657 11.541 -0.205 1.00 0.00 O ATOM 786 CB GLU A 53 -5.061 13.763 2.142 1.00 0.00 C ATOM 787 CG GLU A 53 -5.706 13.316 3.455 1.00 0.00 C ATOM 788 CD GLU A 53 -7.222 13.507 3.372 1.00 0.00 C ATOM 789 OE1 GLU A 53 -7.810 13.013 2.425 1.00 0.00 O ATOM 790 OE2 GLU A 53 -7.768 14.144 4.258 1.00 0.00 O ATOM 0 H GLU A 53 -2.599 13.819 1.710 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.516 11.672 2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.365 14.581 2.327 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.823 14.141 1.460 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.471 12.270 3.650 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.301 13.894 4.286 1.00 0.00 H new ATOM 797 N SER A 54 -4.334 13.174 -0.859 1.00 0.00 N ATOM 798 CA SER A 54 -4.789 13.037 -2.278 1.00 0.00 C ATOM 799 C SER A 54 -4.862 11.558 -2.647 1.00 0.00 C ATOM 800 O SER A 54 -5.746 11.129 -3.357 1.00 0.00 O ATOM 801 CB SER A 54 -3.803 13.748 -3.204 1.00 0.00 C ATOM 802 OG SER A 54 -4.301 13.711 -4.536 1.00 0.00 O ATOM 0 H SER A 54 -3.639 13.902 -0.694 1.00 0.00 H new ATOM 0 HA SER A 54 -5.775 13.488 -2.388 1.00 0.00 H new ATOM 0 HB2 SER A 54 -3.665 14.781 -2.883 1.00 0.00 H new ATOM 0 HB3 SER A 54 -2.827 13.266 -3.155 1.00 0.00 H new ATOM 0 HG SER A 54 -3.672 14.167 -5.133 1.00 0.00 H new ATOM 808 N THR A 55 -3.941 10.776 -2.163 1.00 0.00 N ATOM 809 CA THR A 55 -3.955 9.323 -2.471 1.00 0.00 C ATOM 810 C THR A 55 -4.674 8.592 -1.312 1.00 0.00 C ATOM 811 O THR A 55 -4.125 8.456 -0.239 1.00 0.00 O ATOM 812 CB THR A 55 -2.490 8.841 -2.622 1.00 0.00 C ATOM 813 OG1 THR A 55 -2.144 8.831 -3.999 1.00 0.00 O ATOM 814 CG2 THR A 55 -2.304 7.431 -2.052 1.00 0.00 C ATOM 0 H THR A 55 -3.175 11.083 -1.564 1.00 0.00 H new ATOM 0 HA THR A 55 -4.485 9.112 -3.400 1.00 0.00 H new ATOM 0 HB THR A 55 -1.847 9.524 -2.067 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.217 8.529 -4.101 1.00 0.00 H new ATOM 0 HG21 THR A 55 -1.265 7.123 -2.174 1.00 0.00 H new ATOM 0 HG22 THR A 55 -2.561 7.430 -0.993 1.00 0.00 H new ATOM 0 HG23 THR A 55 -2.953 6.735 -2.583 1.00 0.00 H new ATOM 822 N PRO A 56 -5.891 8.144 -1.571 1.00 0.00 N ATOM 823 CA PRO A 56 -6.692 7.434 -0.564 1.00 0.00 C ATOM 824 C PRO A 56 -5.905 6.267 0.032 1.00 0.00 C ATOM 825 O PRO A 56 -5.170 5.583 -0.650 1.00 0.00 O ATOM 826 CB PRO A 56 -7.926 6.930 -1.323 1.00 0.00 C ATOM 827 CG PRO A 56 -7.850 7.502 -2.767 1.00 0.00 C ATOM 828 CD PRO A 56 -6.540 8.303 -2.877 1.00 0.00 C ATOM 0 HA PRO A 56 -6.962 8.079 0.272 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -7.946 5.840 -1.342 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -8.841 7.257 -0.828 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -7.870 6.696 -3.501 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -8.709 8.141 -2.972 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -5.910 7.922 -3.681 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -6.736 9.353 -3.096 1.00 0.00 H new ATOM 836 N THR A 57 -6.057 6.042 1.306 1.00 0.00 N ATOM 837 CA THR A 57 -5.325 4.927 1.963 1.00 0.00 C ATOM 838 C THR A 57 -6.334 3.958 2.579 1.00 0.00 C ATOM 839 O THR A 57 -7.472 4.302 2.808 1.00 0.00 O ATOM 840 CB THR A 57 -4.430 5.500 3.063 1.00 0.00 C ATOM 841 OG1 THR A 57 -4.200 6.880 2.813 1.00 0.00 O ATOM 842 CG2 THR A 57 -3.100 4.758 3.081 1.00 0.00 C ATOM 0 H THR A 57 -6.660 6.586 1.923 1.00 0.00 H new ATOM 0 HA THR A 57 -4.714 4.399 1.231 1.00 0.00 H new ATOM 0 HB THR A 57 -4.922 5.381 4.028 1.00 0.00 H new ATOM 0 HG1 THR A 57 -3.239 7.038 2.707 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.465 5.169 3.866 1.00 0.00 H new ATOM 0 HG22 THR A 57 -3.276 3.700 3.274 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.606 4.874 2.116 1.00 0.00 H new ATOM 850 N TYR A 58 -5.924 2.749 2.849 1.00 0.00 N ATOM 851 CA TYR A 58 -6.861 1.756 3.450 1.00 0.00 C ATOM 852 C TYR A 58 -7.047 2.068 4.947 1.00 0.00 C ATOM 853 O TYR A 58 -6.105 2.443 5.615 1.00 0.00 O ATOM 854 CB TYR A 58 -6.264 0.352 3.298 1.00 0.00 C ATOM 855 CG TYR A 58 -7.359 -0.650 3.021 1.00 0.00 C ATOM 856 CD1 TYR A 58 -8.306 -0.398 2.025 1.00 0.00 C ATOM 857 CD2 TYR A 58 -7.422 -1.839 3.763 1.00 0.00 C ATOM 858 CE1 TYR A 58 -9.317 -1.330 1.767 1.00 0.00 C ATOM 859 CE2 TYR A 58 -8.433 -2.771 3.505 1.00 0.00 C ATOM 860 CZ TYR A 58 -9.382 -2.517 2.508 1.00 0.00 C ATOM 861 OH TYR A 58 -10.381 -3.437 2.253 1.00 0.00 O ATOM 0 H TYR A 58 -4.979 2.405 2.679 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.825 1.807 2.945 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -5.538 0.343 2.485 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.729 0.076 4.206 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.257 0.517 1.454 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.690 -2.035 4.533 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.048 -1.134 0.996 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -8.481 -3.687 4.075 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.179 -3.206 2.773 1.00 0.00 H new ATOM 871 N PRO A 59 -8.256 1.885 5.433 1.00 0.00 N ATOM 872 CA PRO A 59 -9.416 1.543 4.594 1.00 0.00 C ATOM 873 C PRO A 59 -9.810 2.744 3.726 1.00 0.00 C ATOM 874 O PRO A 59 -9.406 3.859 3.976 1.00 0.00 O ATOM 875 CB PRO A 59 -10.541 1.232 5.588 1.00 0.00 C ATOM 876 CG PRO A 59 -10.017 1.589 7.012 1.00 0.00 C ATOM 877 CD PRO A 59 -8.539 1.998 6.868 1.00 0.00 C ATOM 0 HA PRO A 59 -9.208 0.709 3.924 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -11.433 1.811 5.351 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -10.820 0.180 5.534 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.600 2.403 7.443 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.116 0.736 7.683 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.374 3.015 7.225 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.890 1.346 7.452 1.00 0.00 H new ATOM 885 N LEU A 60 -10.608 2.525 2.718 1.00 0.00 N ATOM 886 CA LEU A 60 -11.033 3.657 1.847 1.00 0.00 C ATOM 887 C LEU A 60 -12.413 4.159 2.314 1.00 0.00 C ATOM 888 O LEU A 60 -13.362 3.402 2.338 1.00 0.00 O ATOM 889 CB LEU A 60 -11.134 3.172 0.399 1.00 0.00 C ATOM 890 CG LEU A 60 -9.894 3.612 -0.385 1.00 0.00 C ATOM 891 CD1 LEU A 60 -8.630 3.135 0.337 1.00 0.00 C ATOM 892 CD2 LEU A 60 -9.942 3.001 -1.790 1.00 0.00 C ATOM 0 H LEU A 60 -10.984 1.613 2.460 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.305 4.465 1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.224 2.086 0.375 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.032 3.576 -0.067 1.00 0.00 H new ATOM 0 HG LEU A 60 -9.877 4.699 -0.458 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -7.750 3.450 -0.224 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -8.597 3.568 1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.642 2.048 0.412 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -9.061 3.311 -2.352 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -9.959 1.914 -1.714 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -10.840 3.343 -2.305 1.00 0.00 H new ATOM 904 N PRO A 61 -12.488 5.423 2.668 1.00 0.00 N ATOM 905 CA PRO A 61 -13.745 6.020 3.132 1.00 0.00 C ATOM 906 C PRO A 61 -14.785 6.012 2.011 1.00 0.00 C ATOM 907 O PRO A 61 -15.944 6.304 2.225 1.00 0.00 O ATOM 908 CB PRO A 61 -13.384 7.459 3.520 1.00 0.00 C ATOM 909 CG PRO A 61 -11.887 7.679 3.150 1.00 0.00 C ATOM 910 CD PRO A 61 -11.339 6.336 2.636 1.00 0.00 C ATOM 0 HA PRO A 61 -14.177 5.468 3.967 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -14.019 8.170 2.991 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -13.544 7.621 4.586 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -11.790 8.451 2.387 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.322 8.017 4.019 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -10.939 6.433 1.627 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.528 5.973 3.267 1.00 0.00 H new ATOM 918 N ASN A 62 -14.379 5.681 0.822 1.00 0.00 N ATOM 919 CA ASN A 62 -15.345 5.653 -0.311 1.00 0.00 C ATOM 920 C ASN A 62 -15.519 4.209 -0.796 1.00 0.00 C ATOM 921 O ASN A 62 -16.470 3.883 -1.479 1.00 0.00 O ATOM 922 CB ASN A 62 -14.823 6.530 -1.453 1.00 0.00 C ATOM 923 CG ASN A 62 -13.549 5.919 -2.035 1.00 0.00 C ATOM 924 OD1 ASN A 62 -12.484 6.045 -1.463 1.00 0.00 O ATOM 925 ND2 ASN A 62 -13.613 5.259 -3.158 1.00 0.00 N ATOM 0 H ASN A 62 -13.420 5.428 0.583 1.00 0.00 H new ATOM 0 HA ASN A 62 -16.309 6.039 0.020 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -15.582 6.620 -2.230 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -14.620 7.537 -1.087 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -12.769 4.848 -3.557 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -14.507 5.154 -3.637 1.00 0.00 H new ATOM 932 N LYS A 63 -14.616 3.338 -0.431 1.00 0.00 N ATOM 933 CA LYS A 63 -14.739 1.912 -0.853 1.00 0.00 C ATOM 934 C LYS A 63 -14.660 1.017 0.384 1.00 0.00 C ATOM 935 O LYS A 63 -13.628 0.906 1.017 1.00 0.00 O ATOM 936 CB LYS A 63 -13.605 1.548 -1.815 1.00 0.00 C ATOM 937 CG LYS A 63 -13.727 0.070 -2.196 1.00 0.00 C ATOM 938 CD LYS A 63 -14.769 -0.089 -3.305 1.00 0.00 C ATOM 939 CE LYS A 63 -14.648 -1.482 -3.926 1.00 0.00 C ATOM 940 NZ LYS A 63 -15.225 -2.495 -2.997 1.00 0.00 N ATOM 0 H LYS A 63 -13.799 3.552 0.141 1.00 0.00 H new ATOM 0 HA LYS A 63 -15.694 1.767 -1.359 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -13.654 2.172 -2.708 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.639 1.737 -1.347 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.762 -0.310 -2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -14.016 -0.518 -1.325 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -15.771 0.054 -2.900 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -14.622 0.675 -4.069 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -15.170 -1.512 -4.882 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.602 -1.712 -4.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -15.142 -3.441 -3.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -14.708 -2.473 -2.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -16.228 -2.279 -2.827 1.00 0.00 H new ATOM 954 N SER A 64 -15.742 0.384 0.738 1.00 0.00 N ATOM 955 CA SER A 64 -15.730 -0.496 1.941 1.00 0.00 C ATOM 956 C SER A 64 -15.380 -1.929 1.527 1.00 0.00 C ATOM 957 O SER A 64 -16.231 -2.795 1.464 1.00 0.00 O ATOM 958 CB SER A 64 -17.108 -0.473 2.594 1.00 0.00 C ATOM 959 OG SER A 64 -17.713 0.793 2.360 1.00 0.00 O ATOM 0 H SER A 64 -16.635 0.437 0.247 1.00 0.00 H new ATOM 0 HA SER A 64 -14.984 -0.136 2.650 1.00 0.00 H new ATOM 0 HB2 SER A 64 -17.731 -1.269 2.185 1.00 0.00 H new ATOM 0 HB3 SER A 64 -17.020 -0.655 3.665 1.00 0.00 H new ATOM 0 HG SER A 64 -18.600 0.814 2.776 1.00 0.00 H new ATOM 965 N CYS A 65 -14.131 -2.185 1.244 1.00 0.00 N ATOM 966 CA CYS A 65 -13.720 -3.559 0.836 1.00 0.00 C ATOM 967 C CYS A 65 -13.501 -4.421 2.081 1.00 0.00 C ATOM 968 O CYS A 65 -12.376 -4.835 2.301 1.00 0.00 O ATOM 969 CB CYS A 65 -12.420 -3.478 0.036 1.00 0.00 C ATOM 970 SG CYS A 65 -11.880 -5.144 -0.421 1.00 0.00 S ATOM 971 OXT CYS A 65 -14.466 -4.655 2.792 1.00 0.00 O ATOM 0 H CYS A 65 -13.376 -1.500 1.278 1.00 0.00 H new ATOM 0 HA CYS A 65 -14.502 -4.007 0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.570 -2.875 -0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -11.648 -2.984 0.627 1.00 0.00 H new