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 Single : A 1 LYS N :NH3+ -128:sc= 0.0274 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -161:sc= -0.637 (180deg=-1.61) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 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 9 SER OG : rot -79:sc= -0.656 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 30:sc= -0.201 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -1.4 K(o=-1.4,f=-2.8!) USER MOD Single : A 24 HIS : no HD1:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.174 X(o=-0.17,f=-0.54) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0085 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -2.03 K(o=-2,f=-11!) USER MOD Single : A 34 GLN : amide:sc= -0.258 K(o=-0.26,f=-2.6!) USER MOD Single : A 37 SER OG : rot -63:sc= -0.9 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot -88:sc= 0.463 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 -110:sc= -0.65 USER MOD Single : A 57 THR OG1 : rot -76:sc= 0.104 USER MOD Single : A 58 TYR OH : rot 9:sc= -3.25! USER MOD Single : A 62 ASN : amide:sc= -2.16! C(o=-2.2!,f=-4.7!) 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 3.371 9.137 10.320 1.00 0.00 N ATOM 2 CA LYS A 1 2.096 8.365 10.245 1.00 0.00 C ATOM 3 C LYS A 1 2.279 7.156 9.326 1.00 0.00 C ATOM 4 O LYS A 1 3.113 7.155 8.443 1.00 0.00 O ATOM 5 CB LYS A 1 0.986 9.259 9.689 1.00 0.00 C ATOM 6 CG LYS A 1 -0.366 8.783 10.224 1.00 0.00 C ATOM 7 CD LYS A 1 -1.156 8.117 9.095 1.00 0.00 C ATOM 8 CE LYS A 1 -1.321 9.105 7.940 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.557 10.472 8.485 1.00 0.00 N ATOM 0 H1 LYS A 1 3.629 9.285 11.317 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.127 8.606 9.842 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.247 10.058 9.854 1.00 0.00 H new ATOM 0 HA LYS A 1 1.824 8.025 11.244 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.160 10.295 9.978 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.990 9.227 8.599 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.218 8.079 11.043 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.927 9.626 10.627 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.637 7.222 8.751 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.133 7.799 9.458 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.429 9.101 7.314 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.156 8.805 7.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.981 11.071 7.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.203 10.415 9.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -0.652 10.885 8.789 1.00 0.00 H new ATOM 25 N GLU A 2 1.500 6.127 9.528 1.00 0.00 N ATOM 26 CA GLU A 2 1.621 4.916 8.667 1.00 0.00 C ATOM 27 C GLU A 2 0.222 4.503 8.208 1.00 0.00 C ATOM 28 O GLU A 2 -0.772 4.963 8.738 1.00 0.00 O ATOM 29 CB GLU A 2 2.272 3.746 9.447 1.00 0.00 C ATOM 30 CG GLU A 2 2.617 4.149 10.897 1.00 0.00 C ATOM 31 CD GLU A 2 4.007 3.621 11.249 1.00 0.00 C ATOM 32 OE1 GLU A 2 4.156 2.416 11.347 1.00 0.00 O ATOM 33 OE2 GLU A 2 4.902 4.434 11.410 1.00 0.00 O ATOM 0 H GLU A 2 0.785 6.073 10.253 1.00 0.00 H new ATOM 0 HA GLU A 2 2.253 5.150 7.810 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.593 2.893 9.458 1.00 0.00 H new ATOM 0 HB3 GLU A 2 3.178 3.425 8.933 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.590 5.234 11.002 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.876 3.744 11.586 1.00 0.00 H new ATOM 40 N GLY A 3 0.121 3.641 7.228 1.00 0.00 N ATOM 41 CA GLY A 3 -1.231 3.225 6.761 1.00 0.00 C ATOM 42 C GLY A 3 -1.105 2.204 5.632 1.00 0.00 C ATOM 43 O GLY A 3 -0.133 2.180 4.902 1.00 0.00 O ATOM 0 H GLY A 3 0.907 3.213 6.738 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.794 2.795 7.589 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.788 4.095 6.414 1.00 0.00 H new ATOM 47 N TYR A 4 -2.087 1.358 5.487 1.00 0.00 N ATOM 48 CA TYR A 4 -2.044 0.333 4.412 1.00 0.00 C ATOM 49 C TYR A 4 -2.421 0.974 3.075 1.00 0.00 C ATOM 50 O TYR A 4 -3.197 1.908 3.019 1.00 0.00 O ATOM 51 CB TYR A 4 -3.047 -0.774 4.735 1.00 0.00 C ATOM 52 CG TYR A 4 -2.495 -1.660 5.824 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.277 -2.322 5.635 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.203 -1.823 7.021 1.00 0.00 C ATOM 55 CE1 TYR A 4 -0.767 -3.149 6.641 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.691 -2.650 8.029 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.473 -3.313 7.838 1.00 0.00 C ATOM 58 OH TYR A 4 -0.973 -4.134 8.829 1.00 0.00 O ATOM 0 H TYR A 4 -2.922 1.334 6.072 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.038 -0.082 4.346 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.994 -0.338 5.053 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.252 -1.364 3.842 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.731 -2.194 4.712 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.143 -1.312 7.167 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.172 -3.661 6.494 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.236 -2.776 8.953 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.586 -4.135 9.593 1.00 0.00 H new ATOM 68 N LEU A 5 -1.888 0.473 1.994 1.00 0.00 N ATOM 69 CA LEU A 5 -2.226 1.046 0.663 1.00 0.00 C ATOM 70 C LEU A 5 -3.621 0.550 0.249 1.00 0.00 C ATOM 71 O LEU A 5 -4.520 0.472 1.064 1.00 0.00 O ATOM 72 CB LEU A 5 -1.174 0.603 -0.359 1.00 0.00 C ATOM 73 CG LEU A 5 0.171 1.232 -0.003 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.304 0.335 -0.503 1.00 0.00 C ATOM 75 CD2 LEU A 5 0.276 2.604 -0.671 1.00 0.00 C ATOM 0 H LEU A 5 -1.233 -0.309 1.976 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.233 2.135 0.709 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.090 -0.484 -0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.475 0.904 -1.362 1.00 0.00 H new ATOM 0 HG LEU A 5 0.248 1.342 1.079 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.264 0.785 -0.248 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.227 -0.645 -0.033 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.231 0.225 -1.585 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.235 3.058 -0.420 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.201 2.489 -1.752 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.532 3.244 -0.317 1.00 0.00 H new ATOM 87 N VAL A 6 -3.818 0.214 -1.000 1.00 0.00 N ATOM 88 CA VAL A 6 -5.161 -0.269 -1.432 1.00 0.00 C ATOM 89 C VAL A 6 -4.993 -1.347 -2.514 1.00 0.00 C ATOM 90 O VAL A 6 -3.953 -1.470 -3.131 1.00 0.00 O ATOM 91 CB VAL A 6 -5.987 0.925 -1.970 1.00 0.00 C ATOM 92 CG1 VAL A 6 -5.050 1.991 -2.538 1.00 0.00 C ATOM 93 CG2 VAL A 6 -6.955 0.461 -3.072 1.00 0.00 C ATOM 0 H VAL A 6 -3.111 0.253 -1.734 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.690 -0.706 -0.585 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.563 1.343 -1.145 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.637 2.828 -2.915 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.380 2.342 -1.753 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.464 1.564 -3.352 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.526 1.314 -3.437 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.388 0.025 -3.895 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.637 -0.286 -2.666 1.00 0.00 H new ATOM 103 N LYS A 7 -6.015 -2.127 -2.740 1.00 0.00 N ATOM 104 CA LYS A 7 -5.929 -3.195 -3.773 1.00 0.00 C ATOM 105 C LYS A 7 -6.308 -2.615 -5.136 1.00 0.00 C ATOM 106 O LYS A 7 -7.469 -2.598 -5.511 1.00 0.00 O ATOM 107 CB LYS A 7 -6.892 -4.328 -3.414 1.00 0.00 C ATOM 108 CG LYS A 7 -6.159 -5.666 -3.496 1.00 0.00 C ATOM 109 CD LYS A 7 -7.004 -6.751 -2.828 1.00 0.00 C ATOM 110 CE LYS A 7 -6.147 -7.515 -1.817 1.00 0.00 C ATOM 111 NZ LYS A 7 -6.819 -7.500 -0.485 1.00 0.00 N ATOM 0 H LYS A 7 -6.908 -2.069 -2.251 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.911 -3.583 -3.814 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.287 -4.179 -2.409 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.743 -4.325 -4.095 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.970 -5.926 -4.538 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.189 -5.592 -3.005 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.862 -6.302 -2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.396 -7.436 -3.580 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.000 -8.542 -2.151 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.159 -7.060 -1.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.237 -8.019 0.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.937 -6.517 -0.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.752 -7.953 -0.562 1.00 0.00 H new ATOM 125 N LYS A 8 -5.332 -2.136 -5.877 1.00 0.00 N ATOM 126 CA LYS A 8 -5.611 -1.544 -7.223 1.00 0.00 C ATOM 127 C LYS A 8 -6.699 -2.350 -7.932 1.00 0.00 C ATOM 128 O LYS A 8 -7.642 -1.798 -8.468 1.00 0.00 O ATOM 129 CB LYS A 8 -4.332 -1.574 -8.067 1.00 0.00 C ATOM 130 CG LYS A 8 -3.178 -0.947 -7.281 1.00 0.00 C ATOM 131 CD LYS A 8 -2.589 0.219 -8.079 1.00 0.00 C ATOM 132 CE LYS A 8 -1.537 -0.310 -9.057 1.00 0.00 C ATOM 133 NZ LYS A 8 -1.320 0.688 -10.143 1.00 0.00 N ATOM 0 H LYS A 8 -4.350 -2.131 -5.603 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.948 -0.515 -7.097 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.086 -2.602 -8.335 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.487 -1.030 -8.999 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.533 -0.596 -6.312 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.408 -1.694 -7.087 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.379 0.737 -8.623 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.139 0.946 -7.403 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.601 -0.501 -8.532 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.864 -1.259 -9.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.605 0.328 -10.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.214 0.849 -10.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.990 1.584 -9.730 1.00 0.00 H new ATOM 147 N SER A 9 -6.574 -3.652 -7.937 1.00 0.00 N ATOM 148 CA SER A 9 -7.598 -4.501 -8.608 1.00 0.00 C ATOM 149 C SER A 9 -8.985 -3.943 -8.306 1.00 0.00 C ATOM 150 O SER A 9 -9.639 -3.391 -9.169 1.00 0.00 O ATOM 151 CB SER A 9 -7.498 -5.932 -8.079 1.00 0.00 C ATOM 152 OG SER A 9 -8.773 -6.556 -8.164 1.00 0.00 O ATOM 0 H SER A 9 -5.805 -4.163 -7.504 1.00 0.00 H new ATOM 0 HA SER A 9 -7.428 -4.501 -9.685 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.766 -6.495 -8.658 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.152 -5.926 -7.046 1.00 0.00 H new ATOM 0 HG SER A 9 -9.334 -6.257 -7.418 1.00 0.00 H new ATOM 158 N ASP A 10 -9.429 -4.077 -7.080 1.00 0.00 N ATOM 159 CA ASP A 10 -10.774 -3.550 -6.692 1.00 0.00 C ATOM 160 C ASP A 10 -11.291 -4.328 -5.487 1.00 0.00 C ATOM 161 O ASP A 10 -12.389 -4.852 -5.503 1.00 0.00 O ATOM 162 CB ASP A 10 -11.758 -3.721 -7.850 1.00 0.00 C ATOM 163 CG ASP A 10 -11.543 -5.086 -8.504 1.00 0.00 C ATOM 164 OD1 ASP A 10 -11.133 -5.997 -7.802 1.00 0.00 O ATOM 165 OD2 ASP A 10 -11.791 -5.198 -9.693 1.00 0.00 O ATOM 0 H ASP A 10 -8.913 -4.532 -6.327 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.683 -2.492 -6.446 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -12.782 -3.637 -7.486 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.614 -2.928 -8.584 1.00 0.00 H new ATOM 170 N GLY A 11 -10.519 -4.421 -4.442 1.00 0.00 N ATOM 171 CA GLY A 11 -10.992 -5.180 -3.255 1.00 0.00 C ATOM 172 C GLY A 11 -11.055 -4.266 -2.035 1.00 0.00 C ATOM 173 O GLY A 11 -11.951 -3.455 -1.898 1.00 0.00 O ATOM 0 H GLY A 11 -9.590 -4.008 -4.359 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -11.977 -5.602 -3.453 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -10.321 -6.016 -3.058 1.00 0.00 H new ATOM 177 N CYS A 12 -10.119 -4.398 -1.140 1.00 0.00 N ATOM 178 CA CYS A 12 -10.132 -3.551 0.079 1.00 0.00 C ATOM 179 C CYS A 12 -8.787 -2.835 0.234 1.00 0.00 C ATOM 180 O CYS A 12 -8.675 -1.646 0.015 1.00 0.00 O ATOM 181 CB CYS A 12 -10.381 -4.441 1.295 1.00 0.00 C ATOM 182 SG CYS A 12 -11.765 -5.556 0.951 1.00 0.00 S ATOM 0 H CYS A 12 -9.344 -5.058 -1.202 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.921 -2.804 -0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.485 -5.017 1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -10.602 -3.828 2.169 1.00 0.00 H new ATOM 187 N LYS A 13 -7.765 -3.551 0.618 1.00 0.00 N ATOM 188 CA LYS A 13 -6.433 -2.911 0.795 1.00 0.00 C ATOM 189 C LYS A 13 -5.436 -3.528 -0.187 1.00 0.00 C ATOM 190 O LYS A 13 -5.745 -4.471 -0.889 1.00 0.00 O ATOM 191 CB LYS A 13 -5.945 -3.151 2.224 1.00 0.00 C ATOM 192 CG LYS A 13 -5.805 -4.657 2.465 1.00 0.00 C ATOM 193 CD LYS A 13 -6.511 -5.038 3.772 1.00 0.00 C ATOM 194 CE LYS A 13 -5.501 -5.673 4.735 1.00 0.00 C ATOM 195 NZ LYS A 13 -6.140 -6.815 5.449 1.00 0.00 N ATOM 0 H LYS A 13 -7.796 -4.551 0.816 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.515 -1.840 0.607 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.987 -2.655 2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.648 -2.721 2.938 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.238 -5.210 1.632 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.751 -4.931 2.516 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.957 -4.154 4.228 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.323 -5.736 3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.626 -6.019 4.184 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.152 -4.931 5.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.453 -7.244 6.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.961 -6.472 5.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.452 -7.526 4.757 1.00 0.00 H new ATOM 209 N TYR A 14 -4.239 -3.014 -0.235 1.00 0.00 N ATOM 210 CA TYR A 14 -3.229 -3.573 -1.149 1.00 0.00 C ATOM 211 C TYR A 14 -2.664 -4.840 -0.516 1.00 0.00 C ATOM 212 O TYR A 14 -2.180 -4.823 0.598 1.00 0.00 O ATOM 213 CB TYR A 14 -2.129 -2.541 -1.334 1.00 0.00 C ATOM 214 CG TYR A 14 -1.633 -2.569 -2.756 1.00 0.00 C ATOM 215 CD1 TYR A 14 -1.465 -3.789 -3.419 1.00 0.00 C ATOM 216 CD2 TYR A 14 -1.346 -1.369 -3.415 1.00 0.00 C ATOM 217 CE1 TYR A 14 -1.009 -3.809 -4.741 1.00 0.00 C ATOM 218 CE2 TYR A 14 -0.890 -1.387 -4.736 1.00 0.00 C ATOM 219 CZ TYR A 14 -0.722 -2.608 -5.400 1.00 0.00 C ATOM 220 OH TYR A 14 -0.272 -2.629 -6.703 1.00 0.00 O ATOM 0 H TYR A 14 -3.923 -2.224 0.328 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.663 -3.815 -2.119 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.506 -1.548 -1.091 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.307 -2.747 -0.649 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.687 -4.715 -2.910 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.477 -0.427 -2.902 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.878 -4.751 -5.253 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.668 -0.460 -5.244 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.639 -3.412 -7.163 1.00 0.00 H new ATOM 230 N ASP A 15 -2.749 -5.944 -1.195 1.00 0.00 N ATOM 231 CA ASP A 15 -2.246 -7.213 -0.603 1.00 0.00 C ATOM 232 C ASP A 15 -0.808 -7.491 -1.049 1.00 0.00 C ATOM 233 O ASP A 15 -0.300 -6.919 -1.992 1.00 0.00 O ATOM 234 CB ASP A 15 -3.177 -8.368 -1.035 1.00 0.00 C ATOM 235 CG ASP A 15 -2.389 -9.679 -1.200 1.00 0.00 C ATOM 236 OD1 ASP A 15 -1.745 -9.834 -2.225 1.00 0.00 O ATOM 237 OD2 ASP A 15 -2.445 -10.501 -0.299 1.00 0.00 O ATOM 0 H ASP A 15 -3.144 -6.025 -2.132 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.244 -7.128 0.484 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.963 -8.503 -0.292 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.667 -8.113 -1.975 1.00 0.00 H new ATOM 242 N CYS A 16 -0.171 -8.395 -0.362 1.00 0.00 N ATOM 243 CA CYS A 16 1.223 -8.781 -0.697 1.00 0.00 C ATOM 244 C CYS A 16 1.458 -10.204 -0.177 1.00 0.00 C ATOM 245 O CYS A 16 1.483 -10.448 1.011 1.00 0.00 O ATOM 246 CB CYS A 16 2.204 -7.801 -0.043 1.00 0.00 C ATOM 247 SG CYS A 16 2.098 -7.918 1.763 1.00 0.00 S ATOM 0 H CYS A 16 -0.568 -8.892 0.435 1.00 0.00 H new ATOM 0 HA CYS A 16 1.381 -8.750 -1.775 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.220 -8.021 -0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.980 -6.783 -0.362 1.00 0.00 H new ATOM 252 N PHE A 17 1.600 -11.153 -1.058 1.00 0.00 N ATOM 253 CA PHE A 17 1.798 -12.551 -0.614 1.00 0.00 C ATOM 254 C PHE A 17 3.223 -12.737 -0.077 1.00 0.00 C ATOM 255 O PHE A 17 3.428 -12.907 1.110 1.00 0.00 O ATOM 256 CB PHE A 17 1.562 -13.470 -1.809 1.00 0.00 C ATOM 257 CG PHE A 17 0.982 -14.790 -1.344 1.00 0.00 C ATOM 258 CD1 PHE A 17 1.106 -15.185 -0.005 1.00 0.00 C ATOM 259 CD2 PHE A 17 0.311 -15.618 -2.256 1.00 0.00 C ATOM 260 CE1 PHE A 17 0.561 -16.404 0.420 1.00 0.00 C ATOM 261 CE2 PHE A 17 -0.232 -16.836 -1.831 1.00 0.00 C ATOM 262 CZ PHE A 17 -0.107 -17.230 -0.494 1.00 0.00 C ATOM 0 H PHE A 17 1.587 -11.016 -2.069 1.00 0.00 H new ATOM 0 HA PHE A 17 1.099 -12.792 0.187 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.882 -12.994 -2.515 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.500 -13.642 -2.336 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.622 -14.550 0.700 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.213 -15.315 -3.288 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.656 -16.707 1.452 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.748 -17.472 -2.535 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.525 -18.170 -0.167 1.00 0.00 H new ATOM 272 N TRP A 18 4.206 -12.714 -0.937 1.00 0.00 N ATOM 273 CA TRP A 18 5.613 -12.897 -0.469 1.00 0.00 C ATOM 274 C TRP A 18 5.848 -12.088 0.809 1.00 0.00 C ATOM 275 O TRP A 18 5.797 -10.872 0.806 1.00 0.00 O ATOM 276 CB TRP A 18 6.577 -12.418 -1.556 1.00 0.00 C ATOM 277 CG TRP A 18 7.959 -12.330 -0.999 1.00 0.00 C ATOM 278 CD1 TRP A 18 8.823 -11.330 -1.253 1.00 0.00 C ATOM 279 CD2 TRP A 18 8.647 -13.252 -0.104 1.00 0.00 C ATOM 280 NE1 TRP A 18 10.003 -11.572 -0.570 1.00 0.00 N ATOM 281 CE2 TRP A 18 9.941 -12.748 0.153 1.00 0.00 C ATOM 282 CE3 TRP A 18 8.276 -14.465 0.505 1.00 0.00 C ATOM 283 CZ2 TRP A 18 10.838 -13.419 0.983 1.00 0.00 C ATOM 284 CZ3 TRP A 18 9.178 -15.146 1.342 1.00 0.00 C ATOM 285 CH2 TRP A 18 10.458 -14.621 1.580 1.00 0.00 C ATOM 0 H TRP A 18 4.097 -12.577 -1.942 1.00 0.00 H new ATOM 0 HA TRP A 18 5.786 -13.953 -0.262 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.558 -13.106 -2.401 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.263 -11.444 -1.931 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.628 -10.477 -1.887 1.00 0.00 H new ATOM 0 HE1 TRP A 18 10.817 -10.958 -0.597 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.293 -14.876 0.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 11.821 -13.010 1.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.885 -16.077 1.804 1.00 0.00 H new ATOM 0 HH2 TRP A 18 11.147 -15.147 2.224 1.00 0.00 H new ATOM 296 N LEU A 19 6.112 -12.752 1.901 1.00 0.00 N ATOM 297 CA LEU A 19 6.358 -12.023 3.176 1.00 0.00 C ATOM 298 C LEU A 19 7.849 -11.697 3.292 1.00 0.00 C ATOM 299 O LEU A 19 8.690 -12.572 3.234 1.00 0.00 O ATOM 300 CB LEU A 19 5.934 -12.898 4.357 1.00 0.00 C ATOM 301 CG LEU A 19 4.502 -13.383 4.145 1.00 0.00 C ATOM 302 CD1 LEU A 19 4.344 -14.783 4.741 1.00 0.00 C ATOM 303 CD2 LEU A 19 3.532 -12.421 4.837 1.00 0.00 C ATOM 0 H LEU A 19 6.168 -13.768 1.965 1.00 0.00 H new ATOM 0 HA LEU A 19 5.779 -11.099 3.185 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.607 -13.750 4.452 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.003 -12.332 5.286 1.00 0.00 H new ATOM 0 HG LEU A 19 4.283 -13.416 3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.322 -15.130 4.590 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.036 -15.468 4.250 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.562 -14.751 5.808 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.509 -12.765 4.687 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.751 -12.389 5.904 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.645 -11.423 4.413 1.00 0.00 H new ATOM 315 N GLY A 20 8.182 -10.446 3.454 1.00 0.00 N ATOM 316 CA GLY A 20 9.618 -10.067 3.572 1.00 0.00 C ATOM 317 C GLY A 20 9.879 -8.801 2.754 1.00 0.00 C ATOM 318 O GLY A 20 8.973 -8.055 2.440 1.00 0.00 O ATOM 0 H GLY A 20 7.522 -9.670 3.510 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.876 -9.897 4.617 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.250 -10.880 3.216 1.00 0.00 H new ATOM 322 N LYS A 21 11.112 -8.554 2.406 1.00 0.00 N ATOM 323 CA LYS A 21 11.434 -7.337 1.607 1.00 0.00 C ATOM 324 C LYS A 21 10.942 -7.526 0.167 1.00 0.00 C ATOM 325 O LYS A 21 11.505 -8.287 -0.595 1.00 0.00 O ATOM 326 CB LYS A 21 12.948 -7.124 1.607 1.00 0.00 C ATOM 327 CG LYS A 21 13.300 -5.944 0.701 1.00 0.00 C ATOM 328 CD LYS A 21 14.612 -6.240 -0.026 1.00 0.00 C ATOM 329 CE LYS A 21 15.762 -6.261 0.983 1.00 0.00 C ATOM 330 NZ LYS A 21 16.722 -7.340 0.617 1.00 0.00 N ATOM 0 H LYS A 21 11.911 -9.143 2.640 1.00 0.00 H new ATOM 0 HA LYS A 21 10.942 -6.468 2.045 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.299 -6.934 2.621 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.452 -8.026 1.259 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.501 -5.774 -0.021 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.396 -5.033 1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 21 14.547 -7.199 -0.539 1.00 0.00 H new ATOM 0 HD3 LYS A 21 14.797 -5.483 -0.788 1.00 0.00 H new ATOM 0 HE2 LYS A 21 16.269 -5.296 0.993 1.00 0.00 H new ATOM 0 HE3 LYS A 21 15.375 -6.429 1.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 17.504 -7.356 1.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 16.233 -8.258 0.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 17.099 -7.161 -0.335 1.00 0.00 H new ATOM 344 N ASN A 22 9.895 -6.839 -0.209 1.00 0.00 N ATOM 345 CA ASN A 22 9.369 -6.981 -1.599 1.00 0.00 C ATOM 346 C ASN A 22 9.692 -5.718 -2.406 1.00 0.00 C ATOM 347 O ASN A 22 9.372 -4.615 -2.007 1.00 0.00 O ATOM 348 CB ASN A 22 7.853 -7.182 -1.549 1.00 0.00 C ATOM 349 CG ASN A 22 7.466 -8.374 -2.427 1.00 0.00 C ATOM 350 OD1 ASN A 22 6.607 -9.152 -2.068 1.00 0.00 O ATOM 351 ND2 ASN A 22 8.072 -8.552 -3.569 1.00 0.00 N ATOM 0 H ASN A 22 9.382 -6.187 0.385 1.00 0.00 H new ATOM 0 HA ASN A 22 9.837 -7.842 -2.077 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.532 -7.354 -0.522 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.345 -6.282 -1.895 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.824 -9.345 -4.160 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.794 -7.898 -3.871 1.00 0.00 H new ATOM 358 N GLU A 23 10.326 -5.874 -3.536 1.00 0.00 N ATOM 359 CA GLU A 23 10.678 -4.688 -4.372 1.00 0.00 C ATOM 360 C GLU A 23 9.443 -4.191 -5.133 1.00 0.00 C ATOM 361 O GLU A 23 9.408 -3.076 -5.614 1.00 0.00 O ATOM 362 CB GLU A 23 11.761 -5.083 -5.377 1.00 0.00 C ATOM 363 CG GLU A 23 12.420 -3.822 -5.940 1.00 0.00 C ATOM 364 CD GLU A 23 13.498 -3.335 -4.970 1.00 0.00 C ATOM 365 OE1 GLU A 23 14.318 -4.146 -4.570 1.00 0.00 O ATOM 366 OE2 GLU A 23 13.485 -2.160 -4.643 1.00 0.00 O ATOM 0 H GLU A 23 10.617 -6.774 -3.918 1.00 0.00 H new ATOM 0 HA GLU A 23 11.042 -3.891 -3.723 1.00 0.00 H new ATOM 0 HB2 GLU A 23 12.509 -5.712 -4.894 1.00 0.00 H new ATOM 0 HB3 GLU A 23 11.325 -5.670 -6.185 1.00 0.00 H new ATOM 0 HG2 GLU A 23 12.861 -4.033 -6.914 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.672 -3.044 -6.090 1.00 0.00 H new ATOM 373 N HIS A 24 8.434 -5.008 -5.254 1.00 0.00 N ATOM 374 CA HIS A 24 7.212 -4.577 -5.993 1.00 0.00 C ATOM 375 C HIS A 24 6.529 -3.428 -5.248 1.00 0.00 C ATOM 376 O HIS A 24 6.419 -2.326 -5.750 1.00 0.00 O ATOM 377 CB HIS A 24 6.245 -5.755 -6.106 1.00 0.00 C ATOM 378 CG HIS A 24 6.800 -6.766 -7.068 1.00 0.00 C ATOM 379 ND1 HIS A 24 6.151 -7.094 -8.250 1.00 0.00 N ATOM 380 CD2 HIS A 24 7.935 -7.535 -7.038 1.00 0.00 C ATOM 381 CE1 HIS A 24 6.896 -8.025 -8.874 1.00 0.00 C ATOM 382 NE2 HIS A 24 7.995 -8.329 -8.179 1.00 0.00 N ATOM 0 H HIS A 24 8.401 -5.954 -4.874 1.00 0.00 H new ATOM 0 HA HIS A 24 7.497 -4.238 -6.989 1.00 0.00 H new ATOM 0 HB2 HIS A 24 6.095 -6.212 -5.128 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.270 -5.408 -6.448 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.671 -7.526 -6.248 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.636 -8.472 -9.822 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.722 -8.999 -8.430 1.00 0.00 H new ATOM 390 N CYS A 25 6.062 -3.677 -4.058 1.00 0.00 N ATOM 391 CA CYS A 25 5.377 -2.603 -3.283 1.00 0.00 C ATOM 392 C CYS A 25 6.341 -1.436 -3.043 1.00 0.00 C ATOM 393 O CYS A 25 5.947 -0.288 -3.026 1.00 0.00 O ATOM 394 CB CYS A 25 4.915 -3.167 -1.937 1.00 0.00 C ATOM 395 SG CYS A 25 3.461 -2.257 -1.366 1.00 0.00 S ATOM 0 H CYS A 25 6.124 -4.579 -3.586 1.00 0.00 H new ATOM 0 HA CYS A 25 4.516 -2.245 -3.848 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.678 -4.226 -2.037 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.717 -3.088 -1.203 1.00 0.00 H new ATOM 400 N ASN A 26 7.599 -1.721 -2.851 1.00 0.00 N ATOM 401 CA ASN A 26 8.587 -0.630 -2.602 1.00 0.00 C ATOM 402 C ASN A 26 8.383 0.511 -3.608 1.00 0.00 C ATOM 403 O ASN A 26 8.443 1.673 -3.258 1.00 0.00 O ATOM 404 CB ASN A 26 10.005 -1.187 -2.741 1.00 0.00 C ATOM 405 CG ASN A 26 10.741 -1.044 -1.407 1.00 0.00 C ATOM 406 OD1 ASN A 26 10.173 -1.277 -0.358 1.00 0.00 O ATOM 407 ND2 ASN A 26 11.990 -0.667 -1.402 1.00 0.00 N ATOM 0 H ASN A 26 7.988 -2.664 -2.856 1.00 0.00 H new ATOM 0 HA ASN A 26 8.441 -0.242 -1.594 1.00 0.00 H new ATOM 0 HB2 ASN A 26 9.968 -2.235 -3.038 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.542 -0.652 -3.524 1.00 0.00 H new ATOM 0 HD21 ASN A 26 12.489 -0.568 -0.518 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.467 -0.471 -2.282 1.00 0.00 H new ATOM 414 N THR A 27 8.148 0.193 -4.849 1.00 0.00 N ATOM 415 CA THR A 27 7.947 1.266 -5.863 1.00 0.00 C ATOM 416 C THR A 27 6.507 1.785 -5.782 1.00 0.00 C ATOM 417 O THR A 27 6.230 2.931 -6.083 1.00 0.00 O ATOM 418 CB THR A 27 8.215 0.701 -7.262 1.00 0.00 C ATOM 419 OG1 THR A 27 9.170 -0.348 -7.171 1.00 0.00 O ATOM 420 CG2 THR A 27 8.757 1.806 -8.170 1.00 0.00 C ATOM 0 H THR A 27 8.086 -0.761 -5.206 1.00 0.00 H new ATOM 0 HA THR A 27 8.636 2.087 -5.666 1.00 0.00 H new ATOM 0 HB THR A 27 7.285 0.315 -7.681 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.342 -0.712 -8.064 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.946 1.400 -9.164 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.025 2.611 -8.240 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.686 2.196 -7.754 1.00 0.00 H new ATOM 428 N GLU A 28 5.585 0.950 -5.378 1.00 0.00 N ATOM 429 CA GLU A 28 4.162 1.393 -5.284 1.00 0.00 C ATOM 430 C GLU A 28 3.973 2.318 -4.077 1.00 0.00 C ATOM 431 O GLU A 28 2.920 2.891 -3.889 1.00 0.00 O ATOM 432 CB GLU A 28 3.256 0.169 -5.125 1.00 0.00 C ATOM 433 CG GLU A 28 2.025 0.325 -6.018 1.00 0.00 C ATOM 434 CD GLU A 28 2.424 0.103 -7.477 1.00 0.00 C ATOM 435 OE1 GLU A 28 3.086 -0.885 -7.744 1.00 0.00 O ATOM 436 OE2 GLU A 28 2.063 0.927 -8.301 1.00 0.00 O ATOM 0 H GLU A 28 5.756 -0.019 -5.109 1.00 0.00 H new ATOM 0 HA GLU A 28 3.901 1.934 -6.194 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.800 -0.737 -5.393 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.952 0.062 -4.084 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.257 -0.392 -5.726 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.596 1.319 -5.894 1.00 0.00 H new ATOM 443 N CYS A 29 4.974 2.469 -3.252 1.00 0.00 N ATOM 444 CA CYS A 29 4.818 3.358 -2.064 1.00 0.00 C ATOM 445 C CYS A 29 5.898 4.445 -2.073 1.00 0.00 C ATOM 446 O CYS A 29 5.807 5.421 -1.355 1.00 0.00 O ATOM 447 CB CYS A 29 4.943 2.529 -0.781 1.00 0.00 C ATOM 448 SG CYS A 29 3.841 3.209 0.489 1.00 0.00 S ATOM 0 H CYS A 29 5.885 2.020 -3.347 1.00 0.00 H new ATOM 0 HA CYS A 29 3.836 3.829 -2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.686 1.489 -0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.974 2.540 -0.427 1.00 0.00 H new ATOM 453 N LYS A 30 6.922 4.290 -2.871 1.00 0.00 N ATOM 454 CA LYS A 30 7.990 5.331 -2.899 1.00 0.00 C ATOM 455 C LYS A 30 7.791 6.248 -4.114 1.00 0.00 C ATOM 456 O LYS A 30 8.555 7.164 -4.345 1.00 0.00 O ATOM 457 CB LYS A 30 9.381 4.652 -2.928 1.00 0.00 C ATOM 458 CG LYS A 30 9.860 4.397 -4.368 1.00 0.00 C ATOM 459 CD LYS A 30 11.086 5.272 -4.642 1.00 0.00 C ATOM 460 CE LYS A 30 11.063 5.758 -6.092 1.00 0.00 C ATOM 461 NZ LYS A 30 11.709 4.741 -6.969 1.00 0.00 N ATOM 0 H LYS A 30 7.064 3.498 -3.497 1.00 0.00 H new ATOM 0 HA LYS A 30 7.930 5.944 -2.000 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.104 5.282 -2.410 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.336 3.707 -2.387 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.110 3.345 -4.502 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.065 4.629 -5.077 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.094 6.125 -3.963 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.998 4.705 -4.453 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.035 5.930 -6.413 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.586 6.710 -6.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.693 5.072 -7.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.694 4.598 -6.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.191 3.842 -6.897 1.00 0.00 H new ATOM 475 N ALA A 31 6.762 6.013 -4.885 1.00 0.00 N ATOM 476 CA ALA A 31 6.506 6.875 -6.076 1.00 0.00 C ATOM 477 C ALA A 31 6.712 8.346 -5.700 1.00 0.00 C ATOM 478 O ALA A 31 6.468 8.751 -4.580 1.00 0.00 O ATOM 479 CB ALA A 31 5.065 6.672 -6.548 1.00 0.00 C ATOM 0 H ALA A 31 6.088 5.261 -4.741 1.00 0.00 H new ATOM 0 HA ALA A 31 7.197 6.604 -6.874 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.875 7.301 -7.418 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.914 5.626 -6.816 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.378 6.944 -5.747 1.00 0.00 H new ATOM 485 N LYS A 32 7.157 9.150 -6.628 1.00 0.00 N ATOM 486 CA LYS A 32 7.376 10.591 -6.322 1.00 0.00 C ATOM 487 C LYS A 32 6.034 11.317 -6.288 1.00 0.00 C ATOM 488 O LYS A 32 5.935 12.439 -5.832 1.00 0.00 O ATOM 489 CB LYS A 32 8.263 11.215 -7.399 1.00 0.00 C ATOM 490 CG LYS A 32 7.618 11.000 -8.768 1.00 0.00 C ATOM 491 CD LYS A 32 8.682 10.553 -9.776 1.00 0.00 C ATOM 492 CE LYS A 32 8.959 11.687 -10.765 1.00 0.00 C ATOM 493 NZ LYS A 32 10.427 11.791 -11.005 1.00 0.00 N ATOM 0 H LYS A 32 7.378 8.870 -7.584 1.00 0.00 H new ATOM 0 HA LYS A 32 7.864 10.682 -5.351 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.393 12.280 -7.208 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.255 10.764 -7.376 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.832 10.248 -8.696 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.146 11.922 -9.107 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.599 10.279 -9.255 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.342 9.666 -10.310 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.439 11.500 -11.704 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.577 12.629 -10.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.615 12.562 -11.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.912 11.989 -10.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.779 10.895 -11.399 1.00 0.00 H new ATOM 507 N ASN A 33 5.001 10.688 -6.762 1.00 0.00 N ATOM 508 CA ASN A 33 3.663 11.346 -6.751 1.00 0.00 C ATOM 509 C ASN A 33 2.943 11.005 -5.443 1.00 0.00 C ATOM 510 O ASN A 33 1.796 11.355 -5.244 1.00 0.00 O ATOM 511 CB ASN A 33 2.832 10.851 -7.939 1.00 0.00 C ATOM 512 CG ASN A 33 2.718 9.328 -7.886 1.00 0.00 C ATOM 513 OD1 ASN A 33 3.097 8.714 -6.909 1.00 0.00 O ATOM 514 ND2 ASN A 33 2.208 8.687 -8.902 1.00 0.00 N ATOM 0 H ASN A 33 5.021 9.748 -7.157 1.00 0.00 H new ATOM 0 HA ASN A 33 3.789 12.426 -6.829 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.840 11.301 -7.914 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.298 11.158 -8.875 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.128 7.671 -8.875 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.890 9.203 -9.723 1.00 0.00 H new ATOM 521 N GLN A 34 3.610 10.321 -4.548 1.00 0.00 N ATOM 522 CA GLN A 34 2.969 9.955 -3.256 1.00 0.00 C ATOM 523 C GLN A 34 3.718 10.631 -2.103 1.00 0.00 C ATOM 524 O GLN A 34 3.249 11.594 -1.529 1.00 0.00 O ATOM 525 CB GLN A 34 3.014 8.435 -3.081 1.00 0.00 C ATOM 526 CG GLN A 34 1.768 7.815 -3.717 1.00 0.00 C ATOM 527 CD GLN A 34 1.635 6.358 -3.275 1.00 0.00 C ATOM 528 OE1 GLN A 34 2.612 5.725 -2.926 1.00 0.00 O ATOM 529 NE2 GLN A 34 0.459 5.795 -3.276 1.00 0.00 N ATOM 0 H GLN A 34 4.572 10.001 -4.660 1.00 0.00 H new ATOM 0 HA GLN A 34 1.932 10.289 -3.254 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.913 8.030 -3.546 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.061 8.181 -2.022 1.00 0.00 H new ATOM 0 HG2 GLN A 34 0.881 8.376 -3.424 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.836 7.871 -4.803 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.361 6.327 -3.569 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.359 4.823 -2.984 1.00 0.00 H new ATOM 538 N GLY A 35 4.877 10.139 -1.757 1.00 0.00 N ATOM 539 CA GLY A 35 5.645 10.764 -0.639 1.00 0.00 C ATOM 540 C GLY A 35 6.364 9.678 0.164 1.00 0.00 C ATOM 541 O GLY A 35 7.562 9.730 0.360 1.00 0.00 O ATOM 0 H GLY A 35 5.325 9.335 -2.197 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.369 11.476 -1.036 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.971 11.323 0.010 1.00 0.00 H new ATOM 545 N GLY A 36 5.643 8.698 0.632 1.00 0.00 N ATOM 546 CA GLY A 36 6.283 7.611 1.426 1.00 0.00 C ATOM 547 C GLY A 36 7.493 7.066 0.672 1.00 0.00 C ATOM 548 O GLY A 36 7.847 7.546 -0.386 1.00 0.00 O ATOM 0 H GLY A 36 4.636 8.602 0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.591 7.992 2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.566 6.811 1.609 1.00 0.00 H new ATOM 552 N SER A 37 8.135 6.068 1.210 1.00 0.00 N ATOM 553 CA SER A 37 9.325 5.498 0.525 1.00 0.00 C ATOM 554 C SER A 37 9.665 4.131 1.125 1.00 0.00 C ATOM 555 O SER A 37 10.102 3.233 0.433 1.00 0.00 O ATOM 556 CB SER A 37 10.510 6.445 0.705 1.00 0.00 C ATOM 557 OG SER A 37 11.300 6.007 1.801 1.00 0.00 O ATOM 0 H SER A 37 7.887 5.623 2.094 1.00 0.00 H new ATOM 0 HA SER A 37 9.109 5.377 -0.537 1.00 0.00 H new ATOM 0 HB2 SER A 37 11.111 6.470 -0.204 1.00 0.00 H new ATOM 0 HB3 SER A 37 10.155 7.460 0.881 1.00 0.00 H new ATOM 0 HG SER A 37 10.772 6.056 2.625 1.00 0.00 H new ATOM 563 N TYR A 38 9.470 3.963 2.404 1.00 0.00 N ATOM 564 CA TYR A 38 9.787 2.652 3.037 1.00 0.00 C ATOM 565 C TYR A 38 8.487 1.886 3.302 1.00 0.00 C ATOM 566 O TYR A 38 7.414 2.455 3.335 1.00 0.00 O ATOM 567 CB TYR A 38 10.522 2.888 4.357 1.00 0.00 C ATOM 568 CG TYR A 38 11.781 3.680 4.097 1.00 0.00 C ATOM 569 CD1 TYR A 38 12.922 3.037 3.604 1.00 0.00 C ATOM 570 CD2 TYR A 38 11.807 5.058 4.347 1.00 0.00 C ATOM 571 CE1 TYR A 38 14.090 3.770 3.362 1.00 0.00 C ATOM 572 CE2 TYR A 38 12.974 5.791 4.104 1.00 0.00 C ATOM 573 CZ TYR A 38 14.115 5.147 3.612 1.00 0.00 C ATOM 574 OH TYR A 38 15.267 5.870 3.375 1.00 0.00 O ATOM 0 H TYR A 38 9.106 4.675 3.037 1.00 0.00 H new ATOM 0 HA TYR A 38 10.421 2.069 2.369 1.00 0.00 H new ATOM 0 HB2 TYR A 38 9.878 3.426 5.053 1.00 0.00 H new ATOM 0 HB3 TYR A 38 10.769 1.934 4.824 1.00 0.00 H new ATOM 0 HD1 TYR A 38 12.902 1.975 3.410 1.00 0.00 H new ATOM 0 HD2 TYR A 38 10.927 5.555 4.727 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.971 3.273 2.983 1.00 0.00 H new ATOM 0 HE2 TYR A 38 12.994 6.854 4.296 1.00 0.00 H new ATOM 0 HH TYR A 38 15.114 6.812 3.600 1.00 0.00 H new ATOM 584 N GLY A 39 8.578 0.597 3.490 1.00 0.00 N ATOM 585 CA GLY A 39 7.351 -0.212 3.752 1.00 0.00 C ATOM 586 C GLY A 39 7.673 -1.692 3.543 1.00 0.00 C ATOM 587 O GLY A 39 8.587 -2.041 2.824 1.00 0.00 O ATOM 0 H GLY A 39 9.450 0.068 3.474 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.000 -0.044 4.770 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.548 0.096 3.083 1.00 0.00 H new ATOM 591 N TYR A 40 6.935 -2.569 4.167 1.00 0.00 N ATOM 592 CA TYR A 40 7.215 -4.022 3.998 1.00 0.00 C ATOM 593 C TYR A 40 5.916 -4.780 3.772 1.00 0.00 C ATOM 594 O TYR A 40 4.840 -4.215 3.772 1.00 0.00 O ATOM 595 CB TYR A 40 7.889 -4.567 5.258 1.00 0.00 C ATOM 596 CG TYR A 40 7.326 -3.870 6.475 1.00 0.00 C ATOM 597 CD1 TYR A 40 6.126 -4.315 7.049 1.00 0.00 C ATOM 598 CD2 TYR A 40 8.004 -2.780 7.032 1.00 0.00 C ATOM 599 CE1 TYR A 40 5.608 -3.668 8.178 1.00 0.00 C ATOM 600 CE2 TYR A 40 7.486 -2.134 8.160 1.00 0.00 C ATOM 601 CZ TYR A 40 6.289 -2.578 8.732 1.00 0.00 C ATOM 602 OH TYR A 40 5.779 -1.939 9.843 1.00 0.00 O ATOM 0 H TYR A 40 6.154 -2.343 4.783 1.00 0.00 H new ATOM 0 HA TYR A 40 7.871 -4.154 3.138 1.00 0.00 H new ATOM 0 HB2 TYR A 40 7.726 -5.642 5.334 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.966 -4.411 5.203 1.00 0.00 H new ATOM 0 HD1 TYR A 40 5.602 -5.156 6.620 1.00 0.00 H new ATOM 0 HD2 TYR A 40 8.928 -2.437 6.591 1.00 0.00 H new ATOM 0 HE1 TYR A 40 4.684 -4.010 8.621 1.00 0.00 H new ATOM 0 HE2 TYR A 40 8.010 -1.293 8.589 1.00 0.00 H new ATOM 0 HH TYR A 40 5.157 -1.237 9.560 1.00 0.00 H new ATOM 612 N CYS A 41 6.010 -6.064 3.598 1.00 0.00 N ATOM 613 CA CYS A 41 4.788 -6.881 3.393 1.00 0.00 C ATOM 614 C CYS A 41 4.405 -7.513 4.729 1.00 0.00 C ATOM 615 O CYS A 41 5.049 -8.429 5.198 1.00 0.00 O ATOM 616 CB CYS A 41 5.068 -7.977 2.362 1.00 0.00 C ATOM 617 SG CYS A 41 3.652 -9.104 2.278 1.00 0.00 S ATOM 0 H CYS A 41 6.886 -6.586 3.589 1.00 0.00 H new ATOM 0 HA CYS A 41 3.973 -6.256 3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.251 -7.533 1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.968 -8.527 2.636 1.00 0.00 H new ATOM 622 N TYR A 42 3.368 -7.032 5.351 1.00 0.00 N ATOM 623 CA TYR A 42 2.962 -7.606 6.656 1.00 0.00 C ATOM 624 C TYR A 42 2.277 -8.938 6.418 1.00 0.00 C ATOM 625 O TYR A 42 2.336 -9.475 5.330 1.00 0.00 O ATOM 626 CB TYR A 42 2.018 -6.651 7.355 1.00 0.00 C ATOM 627 CG TYR A 42 2.168 -6.789 8.853 1.00 0.00 C ATOM 628 CD1 TYR A 42 3.433 -6.666 9.444 1.00 0.00 C ATOM 629 CD2 TYR A 42 1.045 -7.037 9.652 1.00 0.00 C ATOM 630 CE1 TYR A 42 3.571 -6.788 10.832 1.00 0.00 C ATOM 631 CE2 TYR A 42 1.184 -7.160 11.039 1.00 0.00 C ATOM 632 CZ TYR A 42 2.448 -7.035 11.630 1.00 0.00 C ATOM 633 OH TYR A 42 2.584 -7.157 13.001 1.00 0.00 O ATOM 0 H TYR A 42 2.786 -6.267 5.011 1.00 0.00 H new ATOM 0 HA TYR A 42 3.839 -7.759 7.286 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.232 -5.626 7.052 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.990 -6.862 7.062 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.301 -6.477 8.829 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.070 -7.133 9.197 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.545 -6.691 11.288 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.317 -7.351 11.654 1.00 0.00 H new ATOM 0 HH TYR A 42 1.706 -7.326 13.403 1.00 0.00 H new ATOM 643 N ALA A 43 1.634 -9.477 7.428 1.00 0.00 N ATOM 644 CA ALA A 43 0.935 -10.795 7.276 1.00 0.00 C ATOM 645 C ALA A 43 0.426 -10.948 5.854 1.00 0.00 C ATOM 646 O ALA A 43 0.630 -11.956 5.213 1.00 0.00 O ATOM 647 CB ALA A 43 -0.248 -10.860 8.245 1.00 0.00 C ATOM 0 H ALA A 43 1.563 -9.059 8.356 1.00 0.00 H new ATOM 0 HA ALA A 43 1.637 -11.599 7.497 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.756 -11.818 8.135 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.114 -10.757 9.268 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.945 -10.052 8.023 1.00 0.00 H new ATOM 653 N PHE A 44 -0.212 -9.939 5.362 1.00 0.00 N ATOM 654 CA PHE A 44 -0.739 -9.979 3.969 1.00 0.00 C ATOM 655 C PHE A 44 -1.161 -8.571 3.546 1.00 0.00 C ATOM 656 O PHE A 44 -2.278 -8.359 3.114 1.00 0.00 O ATOM 657 CB PHE A 44 -1.960 -10.905 3.903 1.00 0.00 C ATOM 658 CG PHE A 44 -1.513 -12.344 3.941 1.00 0.00 C ATOM 659 CD1 PHE A 44 -0.542 -12.801 3.039 1.00 0.00 C ATOM 660 CD2 PHE A 44 -2.062 -13.222 4.883 1.00 0.00 C ATOM 661 CE1 PHE A 44 -0.120 -14.136 3.082 1.00 0.00 C ATOM 662 CE2 PHE A 44 -1.642 -14.556 4.924 1.00 0.00 C ATOM 663 CZ PHE A 44 -0.671 -15.014 4.023 1.00 0.00 C ATOM 0 H PHE A 44 -0.398 -9.072 5.866 1.00 0.00 H new ATOM 0 HA PHE A 44 0.039 -10.351 3.302 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.629 -10.700 4.739 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.524 -10.714 2.990 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.119 -12.124 2.311 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.810 -12.870 5.578 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.630 -14.488 2.389 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.066 -15.233 5.650 1.00 0.00 H new ATOM 0 HZ PHE A 44 -0.348 -16.044 4.055 1.00 0.00 H new ATOM 673 N ALA A 45 -0.293 -7.595 3.666 1.00 0.00 N ATOM 674 CA ALA A 45 -0.697 -6.218 3.263 1.00 0.00 C ATOM 675 C ALA A 45 0.542 -5.352 3.035 1.00 0.00 C ATOM 676 O ALA A 45 1.644 -5.727 3.374 1.00 0.00 O ATOM 677 CB ALA A 45 -1.559 -5.604 4.368 1.00 0.00 C ATOM 0 H ALA A 45 0.659 -7.692 4.019 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.267 -6.266 2.335 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.858 -4.596 4.079 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.448 -6.217 4.519 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.986 -5.561 5.295 1.00 0.00 H new ATOM 683 N CYS A 46 0.367 -4.193 2.458 1.00 0.00 N ATOM 684 CA CYS A 46 1.533 -3.302 2.208 1.00 0.00 C ATOM 685 C CYS A 46 1.565 -2.196 3.264 1.00 0.00 C ATOM 686 O CYS A 46 0.864 -1.209 3.165 1.00 0.00 O ATOM 687 CB CYS A 46 1.409 -2.672 0.818 1.00 0.00 C ATOM 688 SG CYS A 46 2.373 -3.639 -0.370 1.00 0.00 S ATOM 0 H CYS A 46 -0.534 -3.826 2.150 1.00 0.00 H new ATOM 0 HA CYS A 46 2.452 -3.886 2.262 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.363 -2.640 0.513 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.766 -1.642 0.840 1.00 0.00 H new ATOM 693 N TRP A 47 2.377 -2.353 4.270 1.00 0.00 N ATOM 694 CA TRP A 47 2.460 -1.309 5.329 1.00 0.00 C ATOM 695 C TRP A 47 3.501 -0.269 4.914 1.00 0.00 C ATOM 696 O TRP A 47 4.560 -0.606 4.425 1.00 0.00 O ATOM 697 CB TRP A 47 2.879 -1.963 6.647 1.00 0.00 C ATOM 698 CG TRP A 47 2.959 -0.929 7.722 1.00 0.00 C ATOM 699 CD1 TRP A 47 3.962 -0.033 7.869 1.00 0.00 C ATOM 700 CD2 TRP A 47 2.019 -0.673 8.803 1.00 0.00 C ATOM 701 NE1 TRP A 47 3.697 0.755 8.976 1.00 0.00 N ATOM 702 CE2 TRP A 47 2.509 0.398 9.585 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.799 -1.263 9.177 1.00 0.00 C ATOM 704 CZ2 TRP A 47 1.816 0.867 10.699 1.00 0.00 C ATOM 705 CZ3 TRP A 47 0.095 -0.792 10.300 1.00 0.00 C ATOM 706 CH2 TRP A 47 0.605 0.271 11.059 1.00 0.00 C ATOM 0 H TRP A 47 2.987 -3.159 4.406 1.00 0.00 H new ATOM 0 HA TRP A 47 1.492 -0.826 5.459 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.161 -2.735 6.925 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.845 -2.454 6.529 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.827 0.053 7.228 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.304 1.507 9.302 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.400 -2.083 8.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 2.213 1.686 11.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -0.842 -1.251 10.579 1.00 0.00 H new ATOM 0 HH2 TRP A 47 0.062 0.629 11.921 1.00 0.00 H new ATOM 717 N CYS A 48 3.213 0.993 5.091 1.00 0.00 N ATOM 718 CA CYS A 48 4.202 2.030 4.686 1.00 0.00 C ATOM 719 C CYS A 48 4.461 2.982 5.855 1.00 0.00 C ATOM 720 O CYS A 48 3.556 3.600 6.378 1.00 0.00 O ATOM 721 CB CYS A 48 3.651 2.812 3.489 1.00 0.00 C ATOM 722 SG CYS A 48 3.889 1.841 1.976 1.00 0.00 S ATOM 0 H CYS A 48 2.345 1.347 5.494 1.00 0.00 H new ATOM 0 HA CYS A 48 5.140 1.551 4.406 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.592 3.024 3.635 1.00 0.00 H new ATOM 0 HB3 CYS A 48 4.160 3.772 3.402 1.00 0.00 H new ATOM 727 N GLU A 49 5.694 3.102 6.272 1.00 0.00 N ATOM 728 CA GLU A 49 6.012 4.013 7.410 1.00 0.00 C ATOM 729 C GLU A 49 6.342 5.408 6.877 1.00 0.00 C ATOM 730 O GLU A 49 7.489 5.807 6.817 1.00 0.00 O ATOM 731 CB GLU A 49 7.213 3.469 8.178 1.00 0.00 C ATOM 732 CG GLU A 49 6.879 3.405 9.668 1.00 0.00 C ATOM 733 CD GLU A 49 7.479 2.135 10.275 1.00 0.00 C ATOM 734 OE1 GLU A 49 6.921 1.073 10.052 1.00 0.00 O ATOM 735 OE2 GLU A 49 8.486 2.246 10.955 1.00 0.00 O ATOM 0 H GLU A 49 6.493 2.609 5.874 1.00 0.00 H new ATOM 0 HA GLU A 49 5.150 4.073 8.074 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.474 2.477 7.810 1.00 0.00 H new ATOM 0 HB3 GLU A 49 8.081 4.108 8.016 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.273 4.285 10.177 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.798 3.412 9.809 1.00 0.00 H new ATOM 742 N GLY A 50 5.347 6.148 6.492 1.00 0.00 N ATOM 743 CA GLY A 50 5.592 7.520 5.962 1.00 0.00 C ATOM 744 C GLY A 50 4.609 7.804 4.828 1.00 0.00 C ATOM 745 O GLY A 50 4.990 7.990 3.693 1.00 0.00 O ATOM 0 H GLY A 50 4.368 5.864 6.520 1.00 0.00 H new ATOM 0 HA2 GLY A 50 5.472 8.256 6.757 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.617 7.606 5.601 1.00 0.00 H new ATOM 749 N LEU A 51 3.342 7.831 5.126 1.00 0.00 N ATOM 750 CA LEU A 51 2.336 8.093 4.063 1.00 0.00 C ATOM 751 C LEU A 51 1.356 9.178 4.539 1.00 0.00 C ATOM 752 O LEU A 51 0.577 8.943 5.440 1.00 0.00 O ATOM 753 CB LEU A 51 1.566 6.803 3.785 1.00 0.00 C ATOM 754 CG LEU A 51 1.538 6.537 2.280 1.00 0.00 C ATOM 755 CD1 LEU A 51 2.886 5.968 1.839 1.00 0.00 C ATOM 756 CD2 LEU A 51 0.432 5.528 1.962 1.00 0.00 C ATOM 0 H LEU A 51 2.960 7.683 6.060 1.00 0.00 H new ATOM 0 HA LEU A 51 2.836 8.432 3.156 1.00 0.00 H new ATOM 0 HB2 LEU A 51 2.037 5.968 4.303 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.549 6.884 4.169 1.00 0.00 H new ATOM 0 HG LEU A 51 1.345 7.469 1.749 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.867 5.778 0.766 1.00 0.00 H new ATOM 0 HD12 LEU A 51 3.675 6.684 2.067 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.078 5.035 2.369 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.411 5.337 0.889 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.626 4.596 2.492 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.530 5.931 2.278 1.00 0.00 H new ATOM 768 N PRO A 52 1.422 10.336 3.919 1.00 0.00 N ATOM 769 CA PRO A 52 0.541 11.456 4.278 1.00 0.00 C ATOM 770 C PRO A 52 -0.927 11.063 4.074 1.00 0.00 C ATOM 771 O PRO A 52 -1.231 9.976 3.621 1.00 0.00 O ATOM 772 CB PRO A 52 0.930 12.591 3.318 1.00 0.00 C ATOM 773 CG PRO A 52 2.090 12.065 2.417 1.00 0.00 C ATOM 774 CD PRO A 52 2.369 10.610 2.832 1.00 0.00 C ATOM 0 HA PRO A 52 0.650 11.748 5.323 1.00 0.00 H new ATOM 0 HB2 PRO A 52 0.076 12.888 2.709 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.247 13.473 3.875 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.813 12.118 1.364 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.982 12.678 2.543 1.00 0.00 H new ATOM 0 HD2 PRO A 52 2.219 9.926 1.997 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.399 10.485 3.166 1.00 0.00 H new ATOM 782 N GLU A 53 -1.837 11.938 4.401 1.00 0.00 N ATOM 783 CA GLU A 53 -3.276 11.617 4.222 1.00 0.00 C ATOM 784 C GLU A 53 -3.667 11.853 2.766 1.00 0.00 C ATOM 785 O GLU A 53 -4.571 11.231 2.243 1.00 0.00 O ATOM 786 CB GLU A 53 -4.111 12.524 5.122 1.00 0.00 C ATOM 787 CG GLU A 53 -5.591 12.318 4.812 1.00 0.00 C ATOM 788 CD GLU A 53 -6.433 13.203 5.730 1.00 0.00 C ATOM 789 OE1 GLU A 53 -6.001 14.309 6.013 1.00 0.00 O ATOM 790 OE2 GLU A 53 -7.495 12.762 6.136 1.00 0.00 O ATOM 0 H GLU A 53 -1.643 12.863 4.785 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.455 10.575 4.486 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.912 12.298 6.170 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.836 13.567 4.963 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.792 12.563 3.769 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.860 11.271 4.952 1.00 0.00 H new ATOM 797 N SER A 54 -2.992 12.753 2.108 1.00 0.00 N ATOM 798 CA SER A 54 -3.319 13.038 0.684 1.00 0.00 C ATOM 799 C SER A 54 -2.985 11.816 -0.172 1.00 0.00 C ATOM 800 O SER A 54 -3.511 11.644 -1.254 1.00 0.00 O ATOM 801 CB SER A 54 -2.500 14.235 0.204 1.00 0.00 C ATOM 802 OG SER A 54 -1.119 13.976 0.428 1.00 0.00 O ATOM 0 H SER A 54 -2.227 13.304 2.496 1.00 0.00 H new ATOM 0 HA SER A 54 -4.382 13.264 0.594 1.00 0.00 H new ATOM 0 HB2 SER A 54 -2.682 14.414 -0.856 1.00 0.00 H new ATOM 0 HB3 SER A 54 -2.804 15.136 0.736 1.00 0.00 H new ATOM 0 HG SER A 54 -0.589 14.740 0.120 1.00 0.00 H new ATOM 808 N THR A 55 -2.115 10.967 0.303 1.00 0.00 N ATOM 809 CA THR A 55 -1.748 9.758 -0.484 1.00 0.00 C ATOM 810 C THR A 55 -2.980 8.850 -0.614 1.00 0.00 C ATOM 811 O THR A 55 -3.706 8.659 0.342 1.00 0.00 O ATOM 812 CB THR A 55 -0.624 9.002 0.235 1.00 0.00 C ATOM 813 OG1 THR A 55 0.403 9.916 0.590 1.00 0.00 O ATOM 814 CG2 THR A 55 -0.054 7.930 -0.693 1.00 0.00 C ATOM 0 H THR A 55 -1.643 11.059 1.202 1.00 0.00 H new ATOM 0 HA THR A 55 -1.405 10.053 -1.476 1.00 0.00 H new ATOM 0 HB THR A 55 -1.019 8.529 1.134 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.196 9.746 0.041 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.745 7.393 -0.181 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.843 7.230 -0.968 1.00 0.00 H new ATOM 0 HG23 THR A 55 0.343 8.401 -1.592 1.00 0.00 H new ATOM 822 N PRO A 56 -3.183 8.316 -1.796 1.00 0.00 N ATOM 823 CA PRO A 56 -4.322 7.431 -2.060 1.00 0.00 C ATOM 824 C PRO A 56 -4.281 6.207 -1.134 1.00 0.00 C ATOM 825 O PRO A 56 -3.537 5.271 -1.351 1.00 0.00 O ATOM 826 CB PRO A 56 -4.167 7.011 -3.530 1.00 0.00 C ATOM 827 CG PRO A 56 -2.924 7.757 -4.099 1.00 0.00 C ATOM 828 CD PRO A 56 -2.300 8.557 -2.943 1.00 0.00 C ATOM 0 HA PRO A 56 -5.277 7.924 -1.877 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -4.036 5.932 -3.609 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -5.061 7.266 -4.098 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -2.204 7.048 -4.508 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -3.214 8.421 -4.913 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -1.283 8.223 -2.736 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -2.244 9.619 -3.182 1.00 0.00 H new ATOM 836 N THR A 57 -5.089 6.210 -0.109 1.00 0.00 N ATOM 837 CA THR A 57 -5.119 5.055 0.830 1.00 0.00 C ATOM 838 C THR A 57 -6.570 4.772 1.206 1.00 0.00 C ATOM 839 O THR A 57 -7.480 5.351 0.652 1.00 0.00 O ATOM 840 CB THR A 57 -4.321 5.392 2.095 1.00 0.00 C ATOM 841 OG1 THR A 57 -4.734 6.658 2.592 1.00 0.00 O ATOM 842 CG2 THR A 57 -2.830 5.431 1.764 1.00 0.00 C ATOM 0 H THR A 57 -5.733 6.968 0.119 1.00 0.00 H new ATOM 0 HA THR A 57 -4.676 4.180 0.354 1.00 0.00 H new ATOM 0 HB THR A 57 -4.502 4.630 2.853 1.00 0.00 H new ATOM 0 HG1 THR A 57 -4.353 7.368 2.034 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.264 5.671 2.664 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.516 4.458 1.386 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.645 6.192 1.006 1.00 0.00 H new ATOM 850 N TYR A 58 -6.800 3.895 2.143 1.00 0.00 N ATOM 851 CA TYR A 58 -8.205 3.600 2.539 1.00 0.00 C ATOM 852 C TYR A 58 -8.703 4.706 3.479 1.00 0.00 C ATOM 853 O TYR A 58 -7.912 5.334 4.152 1.00 0.00 O ATOM 854 CB TYR A 58 -8.270 2.246 3.252 1.00 0.00 C ATOM 855 CG TYR A 58 -9.287 1.373 2.560 1.00 0.00 C ATOM 856 CD1 TYR A 58 -9.359 1.365 1.162 1.00 0.00 C ATOM 857 CD2 TYR A 58 -10.164 0.581 3.312 1.00 0.00 C ATOM 858 CE1 TYR A 58 -10.304 0.565 0.514 1.00 0.00 C ATOM 859 CE2 TYR A 58 -11.112 -0.220 2.662 1.00 0.00 C ATOM 860 CZ TYR A 58 -11.182 -0.227 1.263 1.00 0.00 C ATOM 861 OH TYR A 58 -12.116 -1.012 0.620 1.00 0.00 O ATOM 0 H TYR A 58 -6.083 3.374 2.648 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.836 3.562 1.651 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.291 1.766 3.239 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.543 2.384 4.298 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.683 1.978 0.584 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.110 0.588 4.391 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.357 0.558 -0.565 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -11.789 -0.832 3.240 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.938 -1.009 -0.344 1.00 0.00 H new ATOM 871 N PRO A 59 -10.007 4.904 3.519 1.00 0.00 N ATOM 872 CA PRO A 59 -10.963 4.209 2.635 1.00 0.00 C ATOM 873 C PRO A 59 -10.739 4.599 1.168 1.00 0.00 C ATOM 874 O PRO A 59 -9.788 5.274 0.834 1.00 0.00 O ATOM 875 CB PRO A 59 -12.347 4.687 3.099 1.00 0.00 C ATOM 876 CG PRO A 59 -12.123 5.765 4.200 1.00 0.00 C ATOM 877 CD PRO A 59 -10.610 5.844 4.466 1.00 0.00 C ATOM 0 HA PRO A 59 -10.851 3.126 2.693 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -12.909 5.103 2.263 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -12.929 3.853 3.491 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -12.506 6.732 3.874 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -12.660 5.500 5.111 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -10.235 6.855 4.311 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -10.376 5.572 5.495 1.00 0.00 H new ATOM 885 N LEU A 60 -11.603 4.166 0.290 1.00 0.00 N ATOM 886 CA LEU A 60 -11.430 4.498 -1.154 1.00 0.00 C ATOM 887 C LEU A 60 -12.681 5.228 -1.682 1.00 0.00 C ATOM 888 O LEU A 60 -13.769 4.693 -1.619 1.00 0.00 O ATOM 889 CB LEU A 60 -11.234 3.198 -1.943 1.00 0.00 C ATOM 890 CG LEU A 60 -10.601 3.506 -3.299 1.00 0.00 C ATOM 891 CD1 LEU A 60 -9.973 2.231 -3.869 1.00 0.00 C ATOM 892 CD2 LEU A 60 -11.679 4.015 -4.261 1.00 0.00 C ATOM 0 H LEU A 60 -12.421 3.597 0.510 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.562 5.146 -1.274 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -10.598 2.513 -1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.193 2.699 -2.084 1.00 0.00 H new ATOM 0 HG LEU A 60 -9.832 4.269 -3.177 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.521 2.449 -4.837 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -9.207 1.865 -3.185 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -10.743 1.470 -3.992 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -11.228 4.235 -5.229 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -12.447 3.251 -4.384 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.130 4.921 -3.856 1.00 0.00 H new ATOM 904 N PRO A 61 -12.488 6.434 -2.187 1.00 0.00 N ATOM 905 CA PRO A 61 -13.593 7.242 -2.727 1.00 0.00 C ATOM 906 C PRO A 61 -14.204 6.550 -3.954 1.00 0.00 C ATOM 907 O PRO A 61 -13.881 6.863 -5.083 1.00 0.00 O ATOM 908 CB PRO A 61 -12.950 8.578 -3.129 1.00 0.00 C ATOM 909 CG PRO A 61 -11.422 8.463 -2.848 1.00 0.00 C ATOM 910 CD PRO A 61 -11.166 7.069 -2.248 1.00 0.00 C ATOM 0 HA PRO A 61 -14.397 7.378 -2.004 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -13.132 8.790 -4.183 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -13.384 9.400 -2.559 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -10.852 8.595 -3.768 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.099 9.243 -2.158 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -10.479 6.492 -2.868 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.717 7.142 -1.258 1.00 0.00 H new ATOM 918 N ASN A 62 -15.084 5.607 -3.732 1.00 0.00 N ATOM 919 CA ASN A 62 -15.725 4.877 -4.868 1.00 0.00 C ATOM 920 C ASN A 62 -16.280 3.550 -4.346 1.00 0.00 C ATOM 921 O ASN A 62 -17.446 3.241 -4.507 1.00 0.00 O ATOM 922 CB ASN A 62 -14.683 4.601 -5.959 1.00 0.00 C ATOM 923 CG ASN A 62 -14.884 5.577 -7.121 1.00 0.00 C ATOM 924 OD1 ASN A 62 -15.602 6.549 -6.996 1.00 0.00 O ATOM 925 ND2 ASN A 62 -14.274 5.360 -8.255 1.00 0.00 N ATOM 0 H ASN A 62 -15.388 5.309 -2.805 1.00 0.00 H new ATOM 0 HA ASN A 62 -16.530 5.480 -5.289 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -13.678 4.708 -5.551 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -14.776 3.574 -6.313 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -14.401 6.006 -9.034 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -13.671 4.544 -8.362 1.00 0.00 H new ATOM 932 N LYS A 63 -15.451 2.771 -3.707 1.00 0.00 N ATOM 933 CA LYS A 63 -15.912 1.466 -3.152 1.00 0.00 C ATOM 934 C LYS A 63 -15.512 1.401 -1.677 1.00 0.00 C ATOM 935 O LYS A 63 -14.560 2.027 -1.259 1.00 0.00 O ATOM 936 CB LYS A 63 -15.257 0.300 -3.919 1.00 0.00 C ATOM 937 CG LYS A 63 -13.971 0.778 -4.608 1.00 0.00 C ATOM 938 CD LYS A 63 -13.525 -0.261 -5.637 1.00 0.00 C ATOM 939 CE LYS A 63 -12.705 0.428 -6.733 1.00 0.00 C ATOM 940 NZ LYS A 63 -13.564 0.655 -7.930 1.00 0.00 N ATOM 0 H LYS A 63 -14.467 2.984 -3.544 1.00 0.00 H new ATOM 0 HA LYS A 63 -16.994 1.383 -3.255 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -15.029 -0.515 -3.232 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -15.952 -0.093 -4.661 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -14.143 1.738 -5.096 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -13.186 0.933 -3.868 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.929 -1.035 -5.154 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -14.394 -0.754 -6.073 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.315 1.378 -6.367 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -11.846 -0.188 -7.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -13.007 1.123 -8.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -13.916 -0.258 -8.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -14.370 1.259 -7.670 1.00 0.00 H new ATOM 954 N SER A 64 -16.229 0.660 -0.879 1.00 0.00 N ATOM 955 CA SER A 64 -15.870 0.583 0.566 1.00 0.00 C ATOM 956 C SER A 64 -15.857 -0.874 1.023 1.00 0.00 C ATOM 957 O SER A 64 -16.793 -1.615 0.804 1.00 0.00 O ATOM 958 CB SER A 64 -16.891 1.369 1.388 1.00 0.00 C ATOM 959 OG SER A 64 -16.553 1.279 2.765 1.00 0.00 O ATOM 0 H SER A 64 -17.040 0.109 -1.160 1.00 0.00 H new ATOM 0 HA SER A 64 -14.878 1.011 0.712 1.00 0.00 H new ATOM 0 HB2 SER A 64 -16.904 2.412 1.072 1.00 0.00 H new ATOM 0 HB3 SER A 64 -17.893 0.973 1.221 1.00 0.00 H new ATOM 0 HG SER A 64 -17.205 1.783 3.295 1.00 0.00 H new ATOM 965 N CYS A 65 -14.800 -1.285 1.662 1.00 0.00 N ATOM 966 CA CYS A 65 -14.713 -2.691 2.144 1.00 0.00 C ATOM 967 C CYS A 65 -15.157 -2.756 3.607 1.00 0.00 C ATOM 968 O CYS A 65 -16.074 -3.507 3.895 1.00 0.00 O ATOM 969 CB CYS A 65 -13.267 -3.172 2.030 1.00 0.00 C ATOM 970 SG CYS A 65 -13.207 -4.967 2.237 1.00 0.00 S ATOM 971 OXT CYS A 65 -14.572 -2.053 4.414 1.00 0.00 O ATOM 0 H CYS A 65 -13.988 -0.705 1.873 1.00 0.00 H new ATOM 0 HA CYS A 65 -15.360 -3.327 1.540 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.856 -2.894 1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.651 -2.688 2.788 1.00 0.00 H new TER 976 CYS A 65