USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 383 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 62 LYS NZ :NH3+ 154:sc= 1.07 (180deg=-0.0129) USER MOD Set 1.2: A 64 HIS : no HE2:sc= 0.735 K(o=1.8,f=-14!) USER MOD Set 2.1: A 15 HIS : no HE2:sc= 0.335 K(o=1.6,f=-3.6) USER MOD Set 2.2: A 21 TYR OH : rot 132:sc= 1.29 USER MOD Single : A 1 VAL N :NH3+ 179:sc= -0.344 (180deg=-0.345) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 1 K(o=1,f=-0.67) USER MOD Single : A 9 ASN : amide:sc= 0.529 K(o=0.53,f=-4.2!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.37 K(o=1.4,f=-7.7!) USER MOD Single : A 14 TYR OH : rot -35:sc= 1.18 USER MOD Single : A 23 ASN : amide:sc= -0.595 K(o=-0.59,f=-10!) USER MOD Single : A 27 THR OG1 : rot 15:sc= 0.557 USER MOD Single : A 28 LYS NZ :NH3+ 177:sc= 1.23 (180deg=1.12) USER MOD Single : A 29 ASN : amide:sc= 1.01 K(o=1,f=-0.01) USER MOD Single : A 32 LYS NZ :NH3+ -119:sc= 1.15 (180deg=-0.378) USER MOD Single : A 33 SER OG : rot 180:sc= -0.378 USER MOD Single : A 35 SER OG : rot 32:sc= 0.034 USER MOD Single : A 38 TYR OH : rot -14:sc= 1.22 USER MOD Single : A 42 HIS : no HE2:sc= -1.73 K(o=-1.7,f=-9.1!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -172:sc= 1.38 (180deg=1.27) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.234 1.027 5.332 1.00 0.00 N ATOM 2 CA VAL A 1 -13.116 0.223 4.874 1.00 0.00 C ATOM 3 C VAL A 1 -13.087 0.235 3.347 1.00 0.00 C ATOM 4 O VAL A 1 -14.118 0.457 2.714 1.00 0.00 O ATOM 5 CB VAL A 1 -13.192 -1.207 5.441 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.972 -1.208 6.958 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.525 -1.895 5.114 1.00 0.00 C ATOM 0 H1 VAL A 1 -14.271 1.010 6.371 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.114 2.007 5.006 1.00 0.00 H new ATOM 0 H3 VAL A 1 -15.120 0.641 4.948 1.00 0.00 H new ATOM 0 HA VAL A 1 -12.183 0.650 5.242 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.395 -1.773 4.959 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -13.031 -2.230 7.333 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.989 -0.794 7.183 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.740 -0.601 7.437 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.529 -2.900 5.536 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.346 -1.319 5.541 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.648 -1.955 4.033 1.00 0.00 H new ATOM 17 N ARG A 2 -11.906 0.029 2.760 1.00 0.00 N ATOM 18 CA ARG A 2 -11.727 -0.039 1.319 1.00 0.00 C ATOM 19 C ARG A 2 -10.469 -0.840 1.008 1.00 0.00 C ATOM 20 O ARG A 2 -9.697 -1.172 1.906 1.00 0.00 O ATOM 21 CB ARG A 2 -11.624 1.375 0.723 1.00 0.00 C ATOM 22 CG ARG A 2 -10.563 2.228 1.432 1.00 0.00 C ATOM 23 CD ARG A 2 -10.261 3.498 0.624 1.00 0.00 C ATOM 24 NE ARG A 2 -9.908 4.650 1.467 1.00 0.00 N ATOM 25 CZ ARG A 2 -8.756 4.904 2.101 1.00 0.00 C ATOM 26 NH1 ARG A 2 -7.801 3.986 2.232 1.00 0.00 N ATOM 27 NH2 ARG A 2 -8.595 6.093 2.669 1.00 0.00 N ATOM 0 H ARG A 2 -11.040 -0.096 3.284 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.590 -0.533 0.871 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.381 1.304 -0.337 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.593 1.869 0.795 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.913 2.499 2.428 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.650 1.648 1.562 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.441 3.296 -0.066 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.132 3.752 0.019 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.640 5.351 1.585 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.934 3.053 1.843 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.936 4.216 2.722 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.339 6.788 2.616 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.727 6.311 3.158 1.00 0.00 H new ATOM 38 N ASP A 3 -10.224 -1.075 -0.277 1.00 0.00 N ATOM 39 CA ASP A 3 -8.895 -1.451 -0.732 1.00 0.00 C ATOM 40 C ASP A 3 -8.053 -0.185 -0.741 1.00 0.00 C ATOM 41 O ASP A 3 -8.591 0.922 -0.801 1.00 0.00 O ATOM 42 CB ASP A 3 -8.913 -2.086 -2.131 1.00 0.00 C ATOM 43 CG ASP A 3 -9.351 -3.540 -2.167 1.00 0.00 C ATOM 44 OD1 ASP A 3 -10.037 -3.982 -1.223 1.00 0.00 O ATOM 45 OD2 ASP A 3 -8.886 -4.231 -3.104 1.00 0.00 O ATOM 0 H ASP A 3 -10.925 -1.012 -1.016 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.482 -2.204 -0.061 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.579 -1.505 -2.769 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.914 -2.012 -2.561 1.00 0.00 H new ATOM 49 N ALA A 4 -6.732 -0.331 -0.666 1.00 0.00 N ATOM 50 CA ALA A 4 -5.867 0.825 -0.558 1.00 0.00 C ATOM 51 C ALA A 4 -4.468 0.530 -1.053 1.00 0.00 C ATOM 52 O ALA A 4 -3.823 -0.421 -0.617 1.00 0.00 O ATOM 53 CB ALA A 4 -5.779 1.264 0.893 1.00 0.00 C ATOM 0 H ALA A 4 -6.249 -1.229 -0.678 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.297 1.612 -1.177 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.127 2.134 0.971 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.774 1.522 1.256 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.373 0.451 1.495 1.00 0.00 H new ATOM 59 N TYR A 5 -3.968 1.427 -1.892 1.00 0.00 N ATOM 60 CA TYR A 5 -2.556 1.525 -2.183 1.00 0.00 C ATOM 61 C TYR A 5 -1.902 2.126 -0.941 1.00 0.00 C ATOM 62 O TYR A 5 -1.670 3.332 -0.897 1.00 0.00 O ATOM 63 CB TYR A 5 -2.377 2.440 -3.401 1.00 0.00 C ATOM 64 CG TYR A 5 -3.033 2.016 -4.705 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.382 0.674 -4.952 1.00 0.00 C ATOM 66 CD2 TYR A 5 -3.120 2.959 -5.746 1.00 0.00 C ATOM 67 CE1 TYR A 5 -3.827 0.284 -6.227 1.00 0.00 C ATOM 68 CE2 TYR A 5 -3.535 2.562 -7.027 1.00 0.00 C ATOM 69 CZ TYR A 5 -3.902 1.227 -7.263 1.00 0.00 C ATOM 70 OH TYR A 5 -4.321 0.836 -8.498 1.00 0.00 O ATOM 0 H TYR A 5 -4.540 2.109 -2.390 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.104 0.560 -2.414 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.759 3.427 -3.139 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.308 2.550 -3.584 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.308 -0.057 -4.160 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.867 3.992 -5.559 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.111 -0.742 -6.409 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.572 3.283 -7.831 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.318 1.607 -9.104 1.00 0.00 H new ATOM 79 N ILE A 6 -1.709 1.316 0.105 1.00 0.00 N ATOM 80 CA ILE A 6 -1.285 1.812 1.404 1.00 0.00 C ATOM 81 C ILE A 6 -0.025 2.671 1.277 1.00 0.00 C ATOM 82 O ILE A 6 0.869 2.366 0.486 1.00 0.00 O ATOM 83 CB ILE A 6 -1.123 0.650 2.398 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.988 1.201 3.828 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.051 -0.266 2.012 1.00 0.00 C ATOM 86 CD1 ILE A 6 -1.164 0.108 4.880 1.00 0.00 C ATOM 0 H ILE A 6 -1.843 0.306 0.069 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.061 2.464 1.806 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.017 0.028 2.359 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.009 1.665 3.947 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.732 1.981 3.988 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.135 -1.075 2.737 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.124 -0.684 1.021 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.976 0.311 2.004 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.061 0.541 5.875 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.153 -0.338 4.779 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.403 -0.660 4.738 1.00 0.00 H new ATOM 97 N ALA A 7 0.027 3.756 2.052 1.00 0.00 N ATOM 98 CA ALA A 7 1.087 4.750 1.967 1.00 0.00 C ATOM 99 C ALA A 7 1.724 4.979 3.337 1.00 0.00 C ATOM 100 O ALA A 7 1.236 4.476 4.351 1.00 0.00 O ATOM 101 CB ALA A 7 0.510 6.046 1.392 1.00 0.00 C ATOM 0 H ALA A 7 -0.675 3.967 2.762 1.00 0.00 H new ATOM 0 HA ALA A 7 1.874 4.391 1.304 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.298 6.797 1.325 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.105 5.855 0.398 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.284 6.411 2.043 1.00 0.00 H new ATOM 107 N GLN A 8 2.821 5.736 3.349 1.00 0.00 N ATOM 108 CA GLN A 8 3.534 6.195 4.531 1.00 0.00 C ATOM 109 C GLN A 8 4.025 7.622 4.278 1.00 0.00 C ATOM 110 O GLN A 8 3.856 8.149 3.174 1.00 0.00 O ATOM 111 CB GLN A 8 4.712 5.257 4.845 1.00 0.00 C ATOM 112 CG GLN A 8 5.487 4.864 3.578 1.00 0.00 C ATOM 113 CD GLN A 8 6.809 4.170 3.871 1.00 0.00 C ATOM 114 OE1 GLN A 8 7.153 3.893 5.015 1.00 0.00 O ATOM 115 NE2 GLN A 8 7.575 3.891 2.823 1.00 0.00 N ATOM 0 H GLN A 8 3.256 6.061 2.485 1.00 0.00 H new ATOM 0 HA GLN A 8 2.868 6.187 5.394 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.388 5.746 5.547 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.339 4.358 5.336 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.866 4.206 2.970 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.678 5.759 2.985 1.00 0.00 H new ATOM 0 HE21 GLN A 8 7.262 4.134 1.883 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.477 3.434 2.958 1.00 0.00 H new ATOM 122 N ASN A 9 4.634 8.221 5.306 1.00 0.00 N ATOM 123 CA ASN A 9 5.329 9.506 5.304 1.00 0.00 C ATOM 124 C ASN A 9 6.073 9.746 3.983 1.00 0.00 C ATOM 125 O ASN A 9 7.120 9.142 3.771 1.00 0.00 O ATOM 126 CB ASN A 9 6.338 9.535 6.464 1.00 0.00 C ATOM 127 CG ASN A 9 5.654 9.393 7.820 1.00 0.00 C ATOM 128 OD1 ASN A 9 4.980 8.397 8.066 1.00 0.00 O ATOM 129 ND2 ASN A 9 5.804 10.376 8.704 1.00 0.00 N ATOM 0 H ASN A 9 4.654 7.786 6.228 1.00 0.00 H new ATOM 0 HA ASN A 9 4.585 10.294 5.421 1.00 0.00 H new ATOM 0 HB2 ASN A 9 7.061 8.729 6.336 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.896 10.471 6.436 1.00 0.00 H new ATOM 0 HD21 ASN A 9 5.352 10.315 9.616 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.371 11.191 8.469 1.00 0.00 H new ATOM 135 N TYR A 10 5.591 10.615 3.087 1.00 0.00 N ATOM 136 CA TYR A 10 4.267 11.222 3.068 1.00 0.00 C ATOM 137 C TYR A 10 3.666 11.018 1.682 1.00 0.00 C ATOM 138 O TYR A 10 4.063 11.701 0.745 1.00 0.00 O ATOM 139 CB TYR A 10 4.357 12.710 3.430 1.00 0.00 C ATOM 140 CG TYR A 10 3.133 13.229 4.153 1.00 0.00 C ATOM 141 CD1 TYR A 10 2.012 13.655 3.418 1.00 0.00 C ATOM 142 CD2 TYR A 10 3.081 13.203 5.558 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.841 14.051 4.087 1.00 0.00 C ATOM 144 CE2 TYR A 10 1.911 13.603 6.227 1.00 0.00 C ATOM 145 CZ TYR A 10 0.790 14.023 5.491 1.00 0.00 C ATOM 146 OH TYR A 10 -0.352 14.402 6.130 1.00 0.00 O ATOM 0 H TYR A 10 6.161 10.931 2.303 1.00 0.00 H new ATOM 0 HA TYR A 10 3.623 10.751 3.810 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.235 12.871 4.056 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.504 13.290 2.519 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.051 13.678 2.339 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.941 12.875 6.124 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.020 14.377 3.522 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.874 13.587 7.306 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.226 14.325 7.099 1.00 0.00 H new ATOM 155 N ASN A 11 2.740 10.066 1.562 1.00 0.00 N ATOM 156 CA ASN A 11 2.146 9.576 0.319 1.00 0.00 C ATOM 157 C ASN A 11 3.069 8.567 -0.357 1.00 0.00 C ATOM 158 O ASN A 11 2.878 8.268 -1.531 1.00 0.00 O ATOM 159 CB ASN A 11 1.832 10.689 -0.701 1.00 0.00 C ATOM 160 CG ASN A 11 0.740 10.262 -1.685 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.245 9.632 -1.320 1.00 0.00 O ATOM 162 ND2 ASN A 11 0.890 10.598 -2.960 1.00 0.00 N ATOM 0 H ASN A 11 2.362 9.588 2.380 1.00 0.00 H new ATOM 0 HA ASN A 11 1.204 9.115 0.616 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.515 11.588 -0.173 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.738 10.945 -1.251 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.182 10.332 -3.644 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.713 11.123 -3.256 1.00 0.00 H new ATOM 168 N CYS A 12 4.111 8.090 0.322 1.00 0.00 N ATOM 169 CA CYS A 12 5.125 7.278 -0.324 1.00 0.00 C ATOM 170 C CYS A 12 4.707 5.822 -0.183 1.00 0.00 C ATOM 171 O CYS A 12 4.147 5.444 0.845 1.00 0.00 O ATOM 172 CB CYS A 12 6.492 7.561 0.299 1.00 0.00 C ATOM 173 SG CYS A 12 7.070 9.277 0.169 1.00 0.00 S ATOM 0 H CYS A 12 4.270 8.254 1.316 1.00 0.00 H new ATOM 0 HA CYS A 12 5.214 7.516 -1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.455 7.287 1.353 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.229 6.911 -0.173 1.00 0.00 H new ATOM 177 N VAL A 13 4.946 5.016 -1.219 1.00 0.00 N ATOM 178 CA VAL A 13 4.712 3.579 -1.151 1.00 0.00 C ATOM 179 C VAL A 13 5.786 2.939 -0.268 1.00 0.00 C ATOM 180 O VAL A 13 6.700 3.620 0.203 1.00 0.00 O ATOM 181 CB VAL A 13 4.659 2.957 -2.561 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.537 3.594 -3.388 1.00 0.00 C ATOM 183 CG2 VAL A 13 5.989 3.068 -3.319 1.00 0.00 C ATOM 0 H VAL A 13 5.303 5.340 -2.118 1.00 0.00 H new ATOM 0 HA VAL A 13 3.739 3.386 -0.699 1.00 0.00 H new ATOM 0 HB VAL A 13 4.458 1.895 -2.419 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.515 3.143 -4.380 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.580 3.428 -2.892 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.717 4.665 -3.481 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.886 2.612 -4.304 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.257 4.119 -3.432 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.770 2.552 -2.760 1.00 0.00 H new ATOM 193 N TYR A 14 5.680 1.628 -0.052 1.00 0.00 N ATOM 194 CA TYR A 14 6.623 0.863 0.747 1.00 0.00 C ATOM 195 C TYR A 14 7.558 0.072 -0.164 1.00 0.00 C ATOM 196 O TYR A 14 7.176 -0.347 -1.256 1.00 0.00 O ATOM 197 CB TYR A 14 5.858 -0.075 1.684 1.00 0.00 C ATOM 198 CG TYR A 14 5.024 0.653 2.718 1.00 0.00 C ATOM 199 CD1 TYR A 14 3.741 1.120 2.385 1.00 0.00 C ATOM 200 CD2 TYR A 14 5.533 0.876 4.011 1.00 0.00 C ATOM 201 CE1 TYR A 14 2.960 1.770 3.352 1.00 0.00 C ATOM 202 CE2 TYR A 14 4.721 1.472 4.992 1.00 0.00 C ATOM 203 CZ TYR A 14 3.427 1.905 4.668 1.00 0.00 C ATOM 204 OH TYR A 14 2.644 2.487 5.619 1.00 0.00 O ATOM 0 H TYR A 14 4.922 1.063 -0.436 1.00 0.00 H new ATOM 0 HA TYR A 14 7.226 1.543 1.348 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.207 -0.717 1.091 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.569 -0.725 2.194 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.357 0.979 1.386 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.547 0.590 4.250 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.993 2.169 3.082 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.095 1.597 5.998 1.00 0.00 H new ATOM 0 HH TYR A 14 2.119 3.209 5.214 1.00 0.00 H new ATOM 213 N HIS A 15 8.778 -0.156 0.321 1.00 0.00 N ATOM 214 CA HIS A 15 9.752 -1.073 -0.252 1.00 0.00 C ATOM 215 C HIS A 15 9.220 -2.513 -0.260 1.00 0.00 C ATOM 216 O HIS A 15 9.622 -3.339 0.558 1.00 0.00 O ATOM 217 CB HIS A 15 11.088 -0.937 0.505 1.00 0.00 C ATOM 218 CG HIS A 15 11.079 -1.192 2.001 1.00 0.00 C ATOM 219 ND1 HIS A 15 12.203 -1.269 2.795 1.00 0.00 N ATOM 220 CD2 HIS A 15 9.998 -1.411 2.818 1.00 0.00 C ATOM 221 CE1 HIS A 15 11.802 -1.525 4.053 1.00 0.00 C ATOM 222 NE2 HIS A 15 10.464 -1.623 4.116 1.00 0.00 N ATOM 0 H HIS A 15 9.125 0.314 1.157 1.00 0.00 H new ATOM 0 HA HIS A 15 9.929 -0.812 -1.295 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.802 -1.625 0.052 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.467 0.071 0.339 1.00 0.00 H new ATOM 0 HD1 HIS A 15 13.167 -1.153 2.484 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.963 -1.418 2.509 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.466 -1.637 4.898 1.00 0.00 H new ATOM 229 N CYS A 16 8.296 -2.824 -1.173 1.00 0.00 N ATOM 230 CA CYS A 16 7.689 -4.146 -1.239 1.00 0.00 C ATOM 231 C CYS A 16 8.695 -5.225 -1.640 1.00 0.00 C ATOM 232 O CYS A 16 8.792 -5.603 -2.805 1.00 0.00 O ATOM 233 CB CYS A 16 6.453 -4.180 -2.138 1.00 0.00 C ATOM 234 SG CYS A 16 5.781 -5.860 -2.152 1.00 0.00 S ATOM 0 H CYS A 16 7.954 -2.171 -1.878 1.00 0.00 H new ATOM 0 HA CYS A 16 7.354 -4.372 -0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.703 -3.478 -1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.715 -3.871 -3.150 1.00 0.00 H new ATOM 238 N ALA A 17 9.420 -5.750 -0.651 1.00 0.00 N ATOM 239 CA ALA A 17 10.304 -6.896 -0.805 1.00 0.00 C ATOM 240 C ALA A 17 9.563 -8.091 -1.414 1.00 0.00 C ATOM 241 O ALA A 17 10.122 -8.819 -2.231 1.00 0.00 O ATOM 242 CB ALA A 17 10.896 -7.263 0.558 1.00 0.00 C ATOM 0 H ALA A 17 9.405 -5.379 0.299 1.00 0.00 H new ATOM 0 HA ALA A 17 11.109 -6.630 -1.490 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.559 -8.121 0.448 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.460 -6.417 0.949 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.091 -7.513 1.249 1.00 0.00 H new ATOM 248 N ARG A 18 8.309 -8.309 -1.005 1.00 0.00 N ATOM 249 CA ARG A 18 7.484 -9.393 -1.508 1.00 0.00 C ATOM 250 C ARG A 18 6.020 -9.065 -1.218 1.00 0.00 C ATOM 251 O ARG A 18 5.730 -8.368 -0.243 1.00 0.00 O ATOM 252 CB ARG A 18 7.902 -10.713 -0.831 1.00 0.00 C ATOM 253 CG ARG A 18 7.669 -11.936 -1.723 1.00 0.00 C ATOM 254 CD ARG A 18 8.758 -12.091 -2.796 1.00 0.00 C ATOM 255 NE ARG A 18 8.402 -13.149 -3.757 1.00 0.00 N ATOM 256 CZ ARG A 18 8.477 -14.470 -3.527 1.00 0.00 C ATOM 257 NH1 ARG A 18 8.956 -14.919 -2.363 1.00 0.00 N ATOM 258 NH2 ARG A 18 8.071 -15.336 -4.463 1.00 0.00 N ATOM 0 H ARG A 18 7.841 -7.728 -0.309 1.00 0.00 H new ATOM 0 HA ARG A 18 7.615 -9.508 -2.584 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.957 -10.660 -0.562 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.343 -10.833 0.097 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.641 -12.833 -1.105 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.696 -11.851 -2.206 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.892 -11.146 -3.323 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.710 -12.330 -2.322 1.00 0.00 H new ATOM 0 HE ARG A 18 8.070 -12.853 -4.675 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.264 -14.258 -1.650 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.013 -15.922 -2.188 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.705 -14.993 -5.351 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.128 -16.339 -4.289 1.00 0.00 H new ATOM 269 N ASP A 19 5.103 -9.593 -2.032 1.00 0.00 N ATOM 270 CA ASP A 19 3.670 -9.561 -1.778 1.00 0.00 C ATOM 271 C ASP A 19 3.375 -9.973 -0.333 1.00 0.00 C ATOM 272 O ASP A 19 2.604 -9.311 0.353 1.00 0.00 O ATOM 273 CB ASP A 19 2.947 -10.458 -2.796 1.00 0.00 C ATOM 274 CG ASP A 19 3.247 -11.947 -2.643 1.00 0.00 C ATOM 275 OD1 ASP A 19 4.371 -12.260 -2.189 1.00 0.00 O ATOM 276 OD2 ASP A 19 2.350 -12.741 -2.986 1.00 0.00 O ATOM 0 H ASP A 19 5.346 -10.064 -2.904 1.00 0.00 H new ATOM 0 HA ASP A 19 3.296 -8.545 -1.902 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.872 -10.304 -2.700 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.226 -10.144 -3.802 1.00 0.00 H new ATOM 280 N ALA A 20 4.036 -11.025 0.148 1.00 0.00 N ATOM 281 CA ALA A 20 3.927 -11.483 1.525 1.00 0.00 C ATOM 282 C ALA A 20 4.335 -10.401 2.532 1.00 0.00 C ATOM 283 O ALA A 20 3.672 -10.228 3.552 1.00 0.00 O ATOM 284 CB ALA A 20 4.766 -12.749 1.709 1.00 0.00 C ATOM 0 H ALA A 20 4.670 -11.588 -0.419 1.00 0.00 H new ATOM 0 HA ALA A 20 2.880 -11.710 1.724 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.685 -13.093 2.740 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.403 -13.527 1.038 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.809 -12.531 1.480 1.00 0.00 H new ATOM 290 N TYR A 21 5.415 -9.663 2.257 1.00 0.00 N ATOM 291 CA TYR A 21 5.892 -8.608 3.145 1.00 0.00 C ATOM 292 C TYR A 21 4.881 -7.460 3.170 1.00 0.00 C ATOM 293 O TYR A 21 4.544 -6.926 4.222 1.00 0.00 O ATOM 294 CB TYR A 21 7.275 -8.134 2.686 1.00 0.00 C ATOM 295 CG TYR A 21 7.814 -6.949 3.460 1.00 0.00 C ATOM 296 CD1 TYR A 21 8.252 -7.110 4.786 1.00 0.00 C ATOM 297 CD2 TYR A 21 7.826 -5.673 2.869 1.00 0.00 C ATOM 298 CE1 TYR A 21 8.749 -6.006 5.499 1.00 0.00 C ATOM 299 CE2 TYR A 21 8.328 -4.571 3.580 1.00 0.00 C ATOM 300 CZ TYR A 21 8.805 -4.741 4.892 1.00 0.00 C ATOM 301 OH TYR A 21 9.334 -3.690 5.582 1.00 0.00 O ATOM 0 H TYR A 21 5.978 -9.782 1.415 1.00 0.00 H new ATOM 0 HA TYR A 21 5.989 -8.991 4.161 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.978 -8.962 2.775 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.224 -7.871 1.629 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.207 -8.081 5.256 1.00 0.00 H new ATOM 0 HD2 TYR A 21 7.448 -5.540 1.866 1.00 0.00 H new ATOM 0 HE1 TYR A 21 9.089 -6.131 6.517 1.00 0.00 H new ATOM 0 HE2 TYR A 21 8.348 -3.594 3.120 1.00 0.00 H new ATOM 0 HH TYR A 21 9.981 -3.220 5.016 1.00 0.00 H new ATOM 310 N CYS A 22 4.366 -7.089 1.999 1.00 0.00 N ATOM 311 CA CYS A 22 3.261 -6.141 1.917 1.00 0.00 C ATOM 312 C CYS A 22 2.053 -6.635 2.705 1.00 0.00 C ATOM 313 O CYS A 22 1.499 -5.886 3.498 1.00 0.00 O ATOM 314 CB CYS A 22 2.906 -5.910 0.453 1.00 0.00 C ATOM 315 SG CYS A 22 1.255 -5.271 0.074 1.00 0.00 S ATOM 0 H CYS A 22 4.697 -7.431 1.097 1.00 0.00 H new ATOM 0 HA CYS A 22 3.569 -5.195 2.363 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.637 -5.217 0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 22 3.028 -6.856 -0.074 1.00 0.00 H new ATOM 319 N ASN A 23 1.662 -7.895 2.528 1.00 0.00 N ATOM 320 CA ASN A 23 0.542 -8.493 3.239 1.00 0.00 C ATOM 321 C ASN A 23 0.743 -8.404 4.755 1.00 0.00 C ATOM 322 O ASN A 23 -0.152 -7.970 5.478 1.00 0.00 O ATOM 323 CB ASN A 23 0.378 -9.938 2.768 1.00 0.00 C ATOM 324 CG ASN A 23 -0.781 -10.625 3.463 1.00 0.00 C ATOM 325 OD1 ASN A 23 -1.886 -10.630 2.936 1.00 0.00 O ATOM 326 ND2 ASN A 23 -0.552 -11.207 4.636 1.00 0.00 N ATOM 0 H ASN A 23 2.121 -8.534 1.879 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.373 -7.944 3.017 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.217 -9.954 1.690 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.298 -10.491 2.961 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.311 -11.679 5.128 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.383 -11.182 5.044 1.00 0.00 H new ATOM 332 N GLU A 24 1.927 -8.800 5.227 1.00 0.00 N ATOM 333 CA GLU A 24 2.359 -8.642 6.604 1.00 0.00 C ATOM 334 C GLU A 24 2.160 -7.195 7.065 1.00 0.00 C ATOM 335 O GLU A 24 1.602 -6.949 8.130 1.00 0.00 O ATOM 336 CB GLU A 24 3.821 -9.107 6.693 1.00 0.00 C ATOM 337 CG GLU A 24 4.515 -8.692 7.991 1.00 0.00 C ATOM 338 CD GLU A 24 5.908 -9.303 8.098 1.00 0.00 C ATOM 339 OE1 GLU A 24 6.603 -9.318 7.060 1.00 0.00 O ATOM 340 OE2 GLU A 24 6.246 -9.743 9.217 1.00 0.00 O ATOM 0 H GLU A 24 2.627 -9.252 4.639 1.00 0.00 H new ATOM 0 HA GLU A 24 1.759 -9.253 7.279 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.855 -10.193 6.603 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.376 -8.700 5.848 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.589 -7.605 8.035 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.912 -9.005 8.844 1.00 0.00 H new ATOM 345 N LEU A 25 2.596 -6.217 6.268 1.00 0.00 N ATOM 346 CA LEU A 25 2.415 -4.815 6.614 1.00 0.00 C ATOM 347 C LEU A 25 0.924 -4.493 6.774 1.00 0.00 C ATOM 348 O LEU A 25 0.516 -3.885 7.764 1.00 0.00 O ATOM 349 CB LEU A 25 3.127 -3.924 5.585 1.00 0.00 C ATOM 350 CG LEU A 25 3.312 -2.487 6.094 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.655 -1.939 5.609 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.189 -1.567 5.599 1.00 0.00 C ATOM 0 H LEU A 25 3.075 -6.375 5.382 1.00 0.00 H new ATOM 0 HA LEU A 25 2.877 -4.607 7.579 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.101 -4.352 5.348 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.551 -3.909 4.659 1.00 0.00 H new ATOM 0 HG LEU A 25 3.283 -2.512 7.183 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.784 -0.919 5.971 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.462 -2.564 5.990 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.677 -1.942 4.519 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.352 -0.558 5.978 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.187 -1.549 4.509 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.229 -1.939 5.958 1.00 0.00 H new ATOM 363 N CYS A 26 0.099 -4.909 5.813 1.00 0.00 N ATOM 364 CA CYS A 26 -1.341 -4.686 5.817 1.00 0.00 C ATOM 365 C CYS A 26 -1.941 -5.170 7.135 1.00 0.00 C ATOM 366 O CYS A 26 -2.594 -4.396 7.835 1.00 0.00 O ATOM 367 CB CYS A 26 -2.004 -5.380 4.619 1.00 0.00 C ATOM 368 SG CYS A 26 -1.423 -4.850 2.995 1.00 0.00 S ATOM 0 H CYS A 26 0.424 -5.422 4.993 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.530 -3.617 5.724 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.844 -6.454 4.710 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.080 -5.212 4.673 1.00 0.00 H new ATOM 372 N THR A 27 -1.689 -6.425 7.508 1.00 0.00 N ATOM 373 CA THR A 27 -2.200 -6.971 8.757 1.00 0.00 C ATOM 374 C THR A 27 -1.636 -6.209 9.960 1.00 0.00 C ATOM 375 O THR A 27 -2.363 -5.949 10.917 1.00 0.00 O ATOM 376 CB THR A 27 -1.943 -8.481 8.815 1.00 0.00 C ATOM 377 OG1 THR A 27 -0.597 -8.751 8.497 1.00 0.00 O ATOM 378 CG2 THR A 27 -2.831 -9.217 7.805 1.00 0.00 C ATOM 0 H THR A 27 -1.133 -7.080 6.959 1.00 0.00 H new ATOM 0 HA THR A 27 -3.281 -6.834 8.799 1.00 0.00 H new ATOM 0 HB THR A 27 -2.171 -8.824 9.824 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.076 -7.923 8.551 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.635 -10.288 7.860 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.879 -9.028 8.036 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.611 -8.860 6.799 1.00 0.00 H new ATOM 386 N LYS A 28 -0.365 -5.795 9.909 1.00 0.00 N ATOM 387 CA LYS A 28 0.243 -5.005 10.972 1.00 0.00 C ATOM 388 C LYS A 28 -0.478 -3.671 11.171 1.00 0.00 C ATOM 389 O LYS A 28 -0.438 -3.123 12.274 1.00 0.00 O ATOM 390 CB LYS A 28 1.728 -4.717 10.688 1.00 0.00 C ATOM 391 CG LYS A 28 2.512 -4.487 11.994 1.00 0.00 C ATOM 392 CD LYS A 28 3.426 -3.252 11.956 1.00 0.00 C ATOM 393 CE LYS A 28 2.690 -1.901 11.894 1.00 0.00 C ATOM 394 NZ LYS A 28 1.721 -1.709 12.994 1.00 0.00 N ATOM 0 H LYS A 28 0.263 -5.999 9.132 1.00 0.00 H new ATOM 0 HA LYS A 28 0.155 -5.603 11.879 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.165 -5.553 10.141 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.815 -3.838 10.049 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.806 -4.380 12.817 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.116 -5.369 12.205 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.062 -3.262 12.841 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.083 -3.331 11.090 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.423 -1.095 11.921 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.166 -1.824 10.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.298 -0.762 12.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.973 -2.428 12.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.210 -1.802 13.907 1.00 0.00 H new ATOM 404 N ASN A 29 -1.023 -3.087 10.099 1.00 0.00 N ATOM 405 CA ASN A 29 -1.606 -1.748 10.141 1.00 0.00 C ATOM 406 C ASN A 29 -3.098 -1.825 10.438 1.00 0.00 C ATOM 407 O ASN A 29 -3.606 -1.037 11.231 1.00 0.00 O ATOM 408 CB ASN A 29 -1.317 -0.985 8.842 1.00 0.00 C ATOM 409 CG ASN A 29 0.110 -0.445 8.841 1.00 0.00 C ATOM 410 OD1 ASN A 29 0.338 0.737 9.075 1.00 0.00 O ATOM 411 ND2 ASN A 29 1.091 -1.314 8.624 1.00 0.00 N ATOM 0 H ASN A 29 -1.071 -3.530 9.182 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.139 -1.189 10.952 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.462 -1.645 7.987 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.023 -0.162 8.733 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.062 -1.004 8.650 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.873 -2.292 8.432 1.00 0.00 H new ATOM 417 N GLY A 30 -3.788 -2.778 9.812 1.00 0.00 N ATOM 418 CA GLY A 30 -5.200 -3.045 10.034 1.00 0.00 C ATOM 419 C GLY A 30 -5.926 -3.231 8.707 1.00 0.00 C ATOM 420 O GLY A 30 -6.929 -2.571 8.455 1.00 0.00 O ATOM 0 H GLY A 30 -3.366 -3.398 9.121 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.315 -3.940 10.646 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.649 -2.220 10.588 1.00 0.00 H new ATOM 424 N ALA A 31 -5.417 -4.129 7.862 1.00 0.00 N ATOM 425 CA ALA A 31 -6.054 -4.556 6.624 1.00 0.00 C ATOM 426 C ALA A 31 -5.968 -6.078 6.559 1.00 0.00 C ATOM 427 O ALA A 31 -4.975 -6.645 7.010 1.00 0.00 O ATOM 428 CB ALA A 31 -5.347 -3.897 5.440 1.00 0.00 C ATOM 0 H ALA A 31 -4.523 -4.591 8.029 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.102 -4.257 6.588 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.821 -4.214 4.511 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.417 -2.813 5.532 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.298 -4.193 5.432 1.00 0.00 H new ATOM 434 N LYS A 32 -7.002 -6.750 6.041 1.00 0.00 N ATOM 435 CA LYS A 32 -7.099 -8.208 6.155 1.00 0.00 C ATOM 436 C LYS A 32 -5.943 -8.948 5.477 1.00 0.00 C ATOM 437 O LYS A 32 -5.635 -10.080 5.849 1.00 0.00 O ATOM 438 CB LYS A 32 -8.457 -8.707 5.642 1.00 0.00 C ATOM 439 CG LYS A 32 -8.593 -8.577 4.115 1.00 0.00 C ATOM 440 CD LYS A 32 -10.040 -8.339 3.684 1.00 0.00 C ATOM 441 CE LYS A 32 -10.907 -9.547 3.344 1.00 0.00 C ATOM 442 NZ LYS A 32 -12.207 -9.061 2.831 1.00 0.00 N ATOM 0 H LYS A 32 -7.777 -6.312 5.543 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.020 -8.440 7.217 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.589 -9.751 5.928 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.254 -8.141 6.124 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.971 -7.753 3.765 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.218 -9.484 3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.537 -7.789 4.483 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.023 -7.687 2.810 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.414 -10.169 2.597 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.056 -10.167 4.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.972 -9.395 3.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.206 -8.021 2.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.358 -9.425 1.869 1.00 0.00 H new ATOM 452 N SER A 33 -5.359 -8.365 4.429 1.00 0.00 N ATOM 453 CA SER A 33 -4.283 -8.953 3.644 1.00 0.00 C ATOM 454 C SER A 33 -3.896 -7.948 2.557 1.00 0.00 C ATOM 455 O SER A 33 -4.523 -6.888 2.459 1.00 0.00 O ATOM 456 CB SER A 33 -4.676 -10.334 3.069 1.00 0.00 C ATOM 457 OG SER A 33 -6.066 -10.582 3.098 1.00 0.00 O ATOM 0 H SER A 33 -5.634 -7.441 4.096 1.00 0.00 H new ATOM 0 HA SER A 33 -3.418 -9.149 4.278 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.324 -10.404 2.040 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.164 -11.113 3.634 1.00 0.00 H new ATOM 0 HG SER A 33 -6.248 -11.468 2.720 1.00 0.00 H new ATOM 462 N GLY A 34 -2.879 -8.260 1.747 1.00 0.00 N ATOM 463 CA GLY A 34 -2.488 -7.421 0.626 1.00 0.00 C ATOM 464 C GLY A 34 -1.723 -8.207 -0.426 1.00 0.00 C ATOM 465 O GLY A 34 -1.472 -9.397 -0.258 1.00 0.00 O ATOM 0 H GLY A 34 -2.310 -9.100 1.855 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.377 -6.979 0.175 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.870 -6.598 0.986 1.00 0.00 H new ATOM 469 N SER A 35 -1.367 -7.525 -1.515 1.00 0.00 N ATOM 470 CA SER A 35 -0.688 -8.093 -2.669 1.00 0.00 C ATOM 471 C SER A 35 0.065 -6.963 -3.363 1.00 0.00 C ATOM 472 O SER A 35 -0.449 -5.845 -3.375 1.00 0.00 O ATOM 473 CB SER A 35 -1.745 -8.681 -3.611 1.00 0.00 C ATOM 474 OG SER A 35 -2.784 -7.735 -3.820 1.00 0.00 O ATOM 0 H SER A 35 -1.552 -6.527 -1.617 1.00 0.00 H new ATOM 0 HA SER A 35 0.009 -8.879 -2.379 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.288 -8.949 -4.564 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.155 -9.597 -3.186 1.00 0.00 H new ATOM 0 HG SER A 35 -2.413 -6.829 -3.784 1.00 0.00 H new ATOM 479 N CYS A 36 1.238 -7.223 -3.947 1.00 0.00 N ATOM 480 CA CYS A 36 2.019 -6.174 -4.602 1.00 0.00 C ATOM 481 C CYS A 36 1.886 -6.235 -6.118 1.00 0.00 C ATOM 482 O CYS A 36 2.503 -7.110 -6.727 1.00 0.00 O ATOM 483 CB CYS A 36 3.498 -6.248 -4.215 1.00 0.00 C ATOM 484 SG CYS A 36 3.764 -5.648 -2.548 1.00 0.00 S ATOM 0 H CYS A 36 1.665 -8.149 -3.979 1.00 0.00 H new ATOM 0 HA CYS A 36 1.612 -5.224 -4.255 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.846 -7.278 -4.293 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.090 -5.658 -4.915 1.00 0.00 H new ATOM 488 N PRO A 37 1.158 -5.312 -6.767 1.00 0.00 N ATOM 489 CA PRO A 37 1.346 -5.096 -8.188 1.00 0.00 C ATOM 490 C PRO A 37 2.787 -4.634 -8.426 1.00 0.00 C ATOM 491 O PRO A 37 3.123 -3.464 -8.243 1.00 0.00 O ATOM 492 CB PRO A 37 0.305 -4.054 -8.605 1.00 0.00 C ATOM 493 CG PRO A 37 0.033 -3.288 -7.315 1.00 0.00 C ATOM 494 CD PRO A 37 0.203 -4.350 -6.227 1.00 0.00 C ATOM 0 HA PRO A 37 1.204 -5.997 -8.785 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.685 -3.399 -9.389 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.600 -4.523 -8.992 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.733 -2.463 -7.183 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -0.970 -2.861 -7.306 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.572 -3.908 -5.301 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.748 -4.829 -5.994 1.00 0.00 H new ATOM 499 N TYR A 38 3.647 -5.578 -8.817 1.00 0.00 N ATOM 500 CA TYR A 38 4.980 -5.309 -9.341 1.00 0.00 C ATOM 501 C TYR A 38 4.882 -4.704 -10.742 1.00 0.00 C ATOM 502 O TYR A 38 5.692 -3.855 -11.105 1.00 0.00 O ATOM 503 CB TYR A 38 5.821 -6.596 -9.353 1.00 0.00 C ATOM 504 CG TYR A 38 6.827 -6.696 -8.221 1.00 0.00 C ATOM 505 CD1 TYR A 38 6.418 -6.511 -6.887 1.00 0.00 C ATOM 506 CD2 TYR A 38 8.187 -6.914 -8.510 1.00 0.00 C ATOM 507 CE1 TYR A 38 7.370 -6.502 -5.852 1.00 0.00 C ATOM 508 CE2 TYR A 38 9.132 -6.937 -7.472 1.00 0.00 C ATOM 509 CZ TYR A 38 8.728 -6.714 -6.146 1.00 0.00 C ATOM 510 OH TYR A 38 9.671 -6.677 -5.165 1.00 0.00 O ATOM 0 H TYR A 38 3.426 -6.573 -8.775 1.00 0.00 H new ATOM 0 HA TYR A 38 5.477 -4.588 -8.691 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.151 -7.454 -9.305 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.353 -6.660 -10.302 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.371 -6.376 -6.658 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.504 -7.064 -9.531 1.00 0.00 H new ATOM 0 HE1 TYR A 38 7.058 -6.332 -4.832 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.172 -7.127 -7.694 1.00 0.00 H new ATOM 0 HH TYR A 38 9.286 -6.282 -4.355 1.00 0.00 H new ATOM 519 N LEU A 39 3.896 -5.149 -11.525 1.00 0.00 N ATOM 520 CA LEU A 39 3.599 -4.652 -12.859 1.00 0.00 C ATOM 521 C LEU A 39 2.189 -4.058 -12.853 1.00 0.00 C ATOM 522 O LEU A 39 1.464 -4.199 -11.870 1.00 0.00 O ATOM 523 CB LEU A 39 3.708 -5.788 -13.891 1.00 0.00 C ATOM 524 CG LEU A 39 5.102 -6.443 -13.927 1.00 0.00 C ATOM 525 CD1 LEU A 39 5.147 -7.715 -13.070 1.00 0.00 C ATOM 526 CD2 LEU A 39 5.468 -6.815 -15.369 1.00 0.00 C ATOM 0 H LEU A 39 3.263 -5.893 -11.231 1.00 0.00 H new ATOM 0 HA LEU A 39 4.318 -3.882 -13.138 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.962 -6.549 -13.664 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.472 -5.395 -14.880 1.00 0.00 H new ATOM 0 HG LEU A 39 5.813 -5.721 -13.527 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.145 -8.151 -13.118 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.910 -7.466 -12.036 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.419 -8.433 -13.446 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.455 -7.278 -15.386 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.732 -7.516 -15.762 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.478 -5.916 -15.985 1.00 0.00 H new ATOM 537 N GLY A 40 1.799 -3.420 -13.959 1.00 0.00 N ATOM 538 CA GLY A 40 0.460 -2.879 -14.125 1.00 0.00 C ATOM 539 C GLY A 40 0.234 -1.653 -13.244 1.00 0.00 C ATOM 540 O GLY A 40 1.130 -0.817 -13.086 1.00 0.00 O ATOM 0 H GLY A 40 2.408 -3.267 -14.762 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.303 -2.611 -15.170 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.275 -3.645 -13.879 1.00 0.00 H new ATOM 544 N GLU A 41 -0.980 -1.534 -12.706 1.00 0.00 N ATOM 545 CA GLU A 41 -1.441 -0.425 -11.894 1.00 0.00 C ATOM 546 C GLU A 41 -0.420 -0.098 -10.805 1.00 0.00 C ATOM 547 O GLU A 41 -0.091 -0.948 -9.983 1.00 0.00 O ATOM 548 CB GLU A 41 -2.811 -0.749 -11.283 1.00 0.00 C ATOM 549 CG GLU A 41 -3.875 -1.073 -12.343 1.00 0.00 C ATOM 550 CD GLU A 41 -3.962 -2.564 -12.654 1.00 0.00 C ATOM 551 OE1 GLU A 41 -3.081 -3.034 -13.406 1.00 0.00 O ATOM 552 OE2 GLU A 41 -4.883 -3.207 -12.109 1.00 0.00 O ATOM 0 H GLU A 41 -1.698 -2.247 -12.835 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.549 0.454 -12.529 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.710 -1.597 -10.605 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.147 0.098 -10.685 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.847 -0.721 -11.996 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.647 -0.528 -13.259 1.00 0.00 H new ATOM 557 N HIS A 42 0.080 1.141 -10.825 1.00 0.00 N ATOM 558 CA HIS A 42 1.187 1.646 -10.020 1.00 0.00 C ATOM 559 C HIS A 42 2.291 0.611 -9.751 1.00 0.00 C ATOM 560 O HIS A 42 2.730 0.439 -8.617 1.00 0.00 O ATOM 561 CB HIS A 42 0.689 2.428 -8.790 1.00 0.00 C ATOM 562 CG HIS A 42 0.196 1.648 -7.592 1.00 0.00 C ATOM 563 ND1 HIS A 42 -0.182 0.324 -7.539 1.00 0.00 N ATOM 564 CD2 HIS A 42 0.133 2.136 -6.316 1.00 0.00 C ATOM 565 CE1 HIS A 42 -0.465 0.031 -6.259 1.00 0.00 C ATOM 566 NE2 HIS A 42 -0.266 1.099 -5.473 1.00 0.00 N ATOM 0 H HIS A 42 -0.303 1.858 -11.442 1.00 0.00 H new ATOM 0 HA HIS A 42 1.711 2.383 -10.628 1.00 0.00 H new ATOM 0 HB2 HIS A 42 1.502 3.072 -8.455 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -0.121 3.081 -9.117 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -0.237 -0.318 -8.330 1.00 0.00 H new ATOM 0 HD2 HIS A 42 0.354 3.149 -6.013 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -0.806 -0.933 -5.911 1.00 0.00 H new ATOM 573 N LYS A 43 2.745 -0.040 -10.829 1.00 0.00 N ATOM 574 CA LYS A 43 3.848 -0.992 -10.878 1.00 0.00 C ATOM 575 C LYS A 43 4.939 -0.745 -9.822 1.00 0.00 C ATOM 576 O LYS A 43 5.609 0.286 -9.840 1.00 0.00 O ATOM 577 CB LYS A 43 4.425 -1.027 -12.304 1.00 0.00 C ATOM 578 CG LYS A 43 4.790 0.351 -12.877 1.00 0.00 C ATOM 579 CD LYS A 43 5.302 0.189 -14.314 1.00 0.00 C ATOM 580 CE LYS A 43 5.677 1.555 -14.907 1.00 0.00 C ATOM 581 NZ LYS A 43 6.161 1.442 -16.298 1.00 0.00 N ATOM 0 H LYS A 43 2.321 0.097 -11.746 1.00 0.00 H new ATOM 0 HA LYS A 43 3.442 -1.971 -10.622 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.316 -1.655 -12.307 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.699 -1.501 -12.965 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.918 1.005 -12.862 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.554 0.823 -12.259 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.170 -0.470 -14.325 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.536 -0.283 -14.929 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.809 2.213 -14.878 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.448 2.018 -14.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.403 2.387 -16.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.005 0.835 -16.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.416 1.025 -16.892 1.00 0.00 H new ATOM 591 N PHE A 44 5.116 -1.720 -8.928 1.00 0.00 N ATOM 592 CA PHE A 44 6.024 -1.740 -7.792 1.00 0.00 C ATOM 593 C PHE A 44 5.418 -0.956 -6.629 1.00 0.00 C ATOM 594 O PHE A 44 5.931 0.090 -6.231 1.00 0.00 O ATOM 595 CB PHE A 44 7.454 -1.316 -8.163 1.00 0.00 C ATOM 596 CG PHE A 44 8.505 -1.853 -7.205 1.00 0.00 C ATOM 597 CD1 PHE A 44 8.812 -1.154 -6.022 1.00 0.00 C ATOM 598 CD2 PHE A 44 9.118 -3.096 -7.458 1.00 0.00 C ATOM 599 CE1 PHE A 44 9.700 -1.708 -5.082 1.00 0.00 C ATOM 600 CE2 PHE A 44 10.048 -3.621 -6.543 1.00 0.00 C ATOM 601 CZ PHE A 44 10.317 -2.944 -5.342 1.00 0.00 C ATOM 0 H PHE A 44 4.580 -2.586 -8.990 1.00 0.00 H new ATOM 0 HA PHE A 44 6.140 -2.771 -7.457 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.679 -1.664 -9.171 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.510 -0.228 -8.181 1.00 0.00 H new ATOM 0 HD1 PHE A 44 8.364 -0.189 -5.836 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.874 -3.646 -8.355 1.00 0.00 H new ATOM 0 HE1 PHE A 44 9.908 -1.184 -4.161 1.00 0.00 H new ATOM 0 HE2 PHE A 44 10.557 -4.547 -6.764 1.00 0.00 H new ATOM 0 HZ PHE A 44 10.996 -3.372 -4.620 1.00 0.00 H new ATOM 610 N ALA A 45 4.329 -1.483 -6.064 1.00 0.00 N ATOM 611 CA ALA A 45 3.710 -0.913 -4.873 1.00 0.00 C ATOM 612 C ALA A 45 2.906 -1.988 -4.139 1.00 0.00 C ATOM 613 O ALA A 45 2.817 -3.113 -4.625 1.00 0.00 O ATOM 614 CB ALA A 45 2.839 0.270 -5.290 1.00 0.00 C ATOM 0 H ALA A 45 3.856 -2.313 -6.420 1.00 0.00 H new ATOM 0 HA ALA A 45 4.471 -0.552 -4.181 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.370 0.705 -4.408 1.00 0.00 H new ATOM 0 HB2 ALA A 45 3.457 1.022 -5.781 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.067 -0.072 -5.980 1.00 0.00 H new ATOM 620 N CYS A 46 2.349 -1.646 -2.969 1.00 0.00 N ATOM 621 CA CYS A 46 1.638 -2.549 -2.062 1.00 0.00 C ATOM 622 C CYS A 46 0.152 -2.193 -2.020 1.00 0.00 C ATOM 623 O CYS A 46 -0.200 -1.074 -1.652 1.00 0.00 O ATOM 624 CB CYS A 46 2.247 -2.441 -0.659 1.00 0.00 C ATOM 625 SG CYS A 46 1.322 -3.279 0.659 1.00 0.00 S ATOM 0 H CYS A 46 2.385 -0.690 -2.616 1.00 0.00 H new ATOM 0 HA CYS A 46 1.737 -3.573 -2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.257 -2.850 -0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.338 -1.386 -0.401 1.00 0.00 H new ATOM 629 N TYR A 47 -0.711 -3.136 -2.411 1.00 0.00 N ATOM 630 CA TYR A 47 -2.157 -2.974 -2.469 1.00 0.00 C ATOM 631 C TYR A 47 -2.783 -3.803 -1.345 1.00 0.00 C ATOM 632 O TYR A 47 -2.899 -5.024 -1.461 1.00 0.00 O ATOM 633 CB TYR A 47 -2.638 -3.403 -3.866 1.00 0.00 C ATOM 634 CG TYR A 47 -4.093 -3.182 -4.244 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.877 -2.179 -3.637 1.00 0.00 C ATOM 636 CD2 TYR A 47 -4.589 -3.838 -5.387 1.00 0.00 C ATOM 637 CE1 TYR A 47 -6.060 -1.741 -4.252 1.00 0.00 C ATOM 638 CE2 TYR A 47 -5.844 -3.494 -5.917 1.00 0.00 C ATOM 639 CZ TYR A 47 -6.567 -2.422 -5.369 1.00 0.00 C ATOM 640 OH TYR A 47 -7.768 -2.074 -5.906 1.00 0.00 O ATOM 0 H TYR A 47 -0.405 -4.064 -2.705 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.459 -1.937 -2.320 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.024 -2.881 -4.600 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.428 -4.467 -3.974 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.566 -1.747 -2.697 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -4.001 -4.611 -5.859 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.581 -0.878 -3.865 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -6.252 -4.054 -6.745 1.00 0.00 H new ATOM 0 HH TYR A 47 -7.962 -2.650 -6.675 1.00 0.00 H new ATOM 649 N CYS A 48 -3.166 -3.140 -0.252 1.00 0.00 N ATOM 650 CA CYS A 48 -3.860 -3.744 0.883 1.00 0.00 C ATOM 651 C CYS A 48 -5.358 -3.844 0.604 1.00 0.00 C ATOM 652 O CYS A 48 -5.876 -3.130 -0.257 1.00 0.00 O ATOM 653 CB CYS A 48 -3.656 -2.915 2.157 1.00 0.00 C ATOM 654 SG CYS A 48 -1.984 -2.862 2.832 1.00 0.00 S ATOM 0 H CYS A 48 -2.997 -2.142 -0.130 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.442 -4.740 1.027 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.972 -1.892 1.951 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.321 -3.306 2.927 1.00 0.00 H new ATOM 658 N LYS A 49 -6.047 -4.714 1.352 1.00 0.00 N ATOM 659 CA LYS A 49 -7.492 -4.877 1.303 1.00 0.00 C ATOM 660 C LYS A 49 -8.121 -4.716 2.680 1.00 0.00 C ATOM 661 O LYS A 49 -7.553 -5.120 3.694 1.00 0.00 O ATOM 662 CB LYS A 49 -7.887 -6.215 0.663 1.00 0.00 C ATOM 663 CG LYS A 49 -7.664 -6.148 -0.850 1.00 0.00 C ATOM 664 CD LYS A 49 -6.293 -6.653 -1.288 1.00 0.00 C ATOM 665 CE LYS A 49 -5.813 -5.923 -2.555 1.00 0.00 C ATOM 666 NZ LYS A 49 -6.852 -5.835 -3.606 1.00 0.00 N ATOM 0 H LYS A 49 -5.597 -5.337 2.023 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.884 -4.082 0.669 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.295 -7.023 1.092 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.932 -6.437 0.877 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -8.435 -6.736 -1.349 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -7.785 -5.117 -1.181 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.573 -6.504 -0.484 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.341 -7.725 -1.478 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.491 -4.917 -2.287 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.942 -6.440 -2.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.432 -5.457 -4.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.240 -6.782 -3.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -7.615 -5.204 -3.288 1.00 0.00 H new ATOM 676 N ASP A 50 -9.320 -4.131 2.676 1.00 0.00 N ATOM 677 CA ASP A 50 -10.115 -3.791 3.851 1.00 0.00 C ATOM 678 C ASP A 50 -9.310 -2.930 4.834 1.00 0.00 C ATOM 679 O ASP A 50 -9.331 -3.137 6.045 1.00 0.00 O ATOM 680 CB ASP A 50 -10.682 -5.078 4.469 1.00 0.00 C ATOM 681 CG ASP A 50 -12.088 -5.414 3.969 1.00 0.00 C ATOM 682 OD1 ASP A 50 -12.955 -4.523 4.065 1.00 0.00 O ATOM 683 OD2 ASP A 50 -12.290 -6.567 3.514 1.00 0.00 O ATOM 0 H ASP A 50 -9.784 -3.869 1.806 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.965 -3.172 3.563 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -10.014 -5.908 4.241 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -10.704 -4.974 5.554 1.00 0.00 H new ATOM 687 N LEU A 51 -8.612 -1.927 4.302 1.00 0.00 N ATOM 688 CA LEU A 51 -7.934 -0.906 5.081 1.00 0.00 C ATOM 689 C LEU A 51 -8.978 0.158 5.456 1.00 0.00 C ATOM 690 O LEU A 51 -9.744 0.565 4.578 1.00 0.00 O ATOM 691 CB LEU A 51 -6.797 -0.319 4.222 1.00 0.00 C ATOM 692 CG LEU A 51 -5.773 0.506 5.025 1.00 0.00 C ATOM 693 CD1 LEU A 51 -4.865 -0.381 5.889 1.00 0.00 C ATOM 694 CD2 LEU A 51 -4.877 1.301 4.072 1.00 0.00 C ATOM 0 H LEU A 51 -8.503 -1.804 3.295 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.495 -1.304 5.996 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.278 -1.134 3.718 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.230 0.312 3.446 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.345 1.169 5.674 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.160 0.244 6.437 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.474 -0.946 6.595 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -4.316 -1.072 5.249 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.157 1.881 4.649 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.346 0.614 3.414 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.490 1.975 3.474 1.00 0.00 H new ATOM 705 N PRO A 52 -9.056 0.612 6.721 1.00 0.00 N ATOM 706 CA PRO A 52 -9.989 1.652 7.128 1.00 0.00 C ATOM 707 C PRO A 52 -9.661 2.966 6.420 1.00 0.00 C ATOM 708 O PRO A 52 -8.489 3.310 6.258 1.00 0.00 O ATOM 709 CB PRO A 52 -9.864 1.763 8.651 1.00 0.00 C ATOM 710 CG PRO A 52 -8.452 1.252 8.928 1.00 0.00 C ATOM 711 CD PRO A 52 -8.265 0.177 7.859 1.00 0.00 C ATOM 0 HA PRO A 52 -11.016 1.413 6.853 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.993 2.790 8.991 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.616 1.161 9.161 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -7.710 2.045 8.838 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -8.360 0.842 9.934 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.214 0.073 7.588 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.600 -0.796 8.219 1.00 0.00 H new ATOM 716 N ASP A 53 -10.698 3.706 6.008 1.00 0.00 N ATOM 717 CA ASP A 53 -10.538 4.911 5.202 1.00 0.00 C ATOM 718 C ASP A 53 -9.640 5.956 5.874 1.00 0.00 C ATOM 719 O ASP A 53 -8.919 6.690 5.203 1.00 0.00 O ATOM 720 CB ASP A 53 -11.901 5.496 4.821 1.00 0.00 C ATOM 721 CG ASP A 53 -11.728 6.716 3.924 1.00 0.00 C ATOM 722 OD1 ASP A 53 -11.149 6.538 2.826 1.00 0.00 O ATOM 723 OD2 ASP A 53 -12.136 7.809 4.362 1.00 0.00 O ATOM 0 H ASP A 53 -11.669 3.482 6.227 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.027 4.618 4.285 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.496 4.741 4.307 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.448 5.774 5.722 1.00 0.00 H new ATOM 727 N ASN A 54 -9.635 5.973 7.211 1.00 0.00 N ATOM 728 CA ASN A 54 -8.699 6.741 8.024 1.00 0.00 C ATOM 729 C ASN A 54 -7.283 6.756 7.435 1.00 0.00 C ATOM 730 O ASN A 54 -6.635 7.799 7.411 1.00 0.00 O ATOM 731 CB ASN A 54 -8.664 6.157 9.439 1.00 0.00 C ATOM 732 CG ASN A 54 -7.652 6.879 10.311 1.00 0.00 C ATOM 733 OD1 ASN A 54 -7.906 7.979 10.790 1.00 0.00 O ATOM 734 ND2 ASN A 54 -6.505 6.260 10.552 1.00 0.00 N ATOM 0 H ASN A 54 -10.301 5.437 7.768 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.049 7.773 8.044 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -9.654 6.231 9.890 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -8.415 5.097 9.391 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -5.805 6.698 11.150 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -6.323 5.345 10.139 1.00 0.00 H new ATOM 740 N VAL A 55 -6.789 5.601 6.974 1.00 0.00 N ATOM 741 CA VAL A 55 -5.475 5.516 6.356 1.00 0.00 C ATOM 742 C VAL A 55 -5.599 5.933 4.878 1.00 0.00 C ATOM 743 O VAL A 55 -6.402 5.347 4.139 1.00 0.00 O ATOM 744 CB VAL A 55 -4.895 4.103 6.524 1.00 0.00 C ATOM 745 CG1 VAL A 55 -3.432 4.069 6.057 1.00 0.00 C ATOM 746 CG2 VAL A 55 -4.940 3.648 7.990 1.00 0.00 C ATOM 0 H VAL A 55 -7.288 4.712 7.021 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.777 6.196 6.845 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.505 3.431 5.919 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.034 3.062 6.182 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.379 4.353 5.006 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.844 4.768 6.652 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.522 2.645 8.073 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.357 4.336 8.602 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.973 3.640 8.337 1.00 0.00 H new ATOM 756 N PRO A 56 -4.838 6.942 4.420 1.00 0.00 N ATOM 757 CA PRO A 56 -4.908 7.419 3.048 1.00 0.00 C ATOM 758 C PRO A 56 -4.290 6.402 2.084 1.00 0.00 C ATOM 759 O PRO A 56 -3.672 5.424 2.502 1.00 0.00 O ATOM 760 CB PRO A 56 -4.141 8.744 3.043 1.00 0.00 C ATOM 761 CG PRO A 56 -3.095 8.536 4.135 1.00 0.00 C ATOM 762 CD PRO A 56 -3.848 7.700 5.171 1.00 0.00 C ATOM 0 HA PRO A 56 -5.936 7.556 2.713 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -3.681 8.941 2.075 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -4.793 9.589 3.264 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -2.215 8.016 3.758 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -2.751 9.483 4.552 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.170 7.036 5.706 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.325 8.337 5.916 1.00 0.00 H new ATOM 767 N ILE A 57 -4.460 6.653 0.784 1.00 0.00 N ATOM 768 CA ILE A 57 -3.889 5.859 -0.293 1.00 0.00 C ATOM 769 C ILE A 57 -2.809 6.669 -1.013 1.00 0.00 C ATOM 770 O ILE A 57 -2.751 7.890 -0.875 1.00 0.00 O ATOM 771 CB ILE A 57 -4.999 5.391 -1.256 1.00 0.00 C ATOM 772 CG1 ILE A 57 -5.492 6.445 -2.268 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.183 4.785 -0.490 1.00 0.00 C ATOM 774 CD1 ILE A 57 -6.067 7.743 -1.685 1.00 0.00 C ATOM 0 H ILE A 57 -5.016 7.439 0.447 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.419 4.966 0.118 1.00 0.00 H new ATOM 0 HB ILE A 57 -4.518 4.623 -1.862 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -4.659 6.705 -2.922 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -6.257 5.985 -2.894 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -6.948 4.465 -1.197 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -5.841 3.926 0.088 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -6.601 5.533 0.184 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.378 8.400 -2.497 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -6.927 7.510 -1.057 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.305 8.242 -1.086 1.00 0.00 H new ATOM 785 N ARG A 58 -1.977 5.994 -1.808 1.00 0.00 N ATOM 786 CA ARG A 58 -1.017 6.613 -2.708 1.00 0.00 C ATOM 787 C ARG A 58 -1.768 7.466 -3.732 1.00 0.00 C ATOM 788 O ARG A 58 -2.191 6.939 -4.761 1.00 0.00 O ATOM 789 CB ARG A 58 -0.209 5.501 -3.406 1.00 0.00 C ATOM 790 CG ARG A 58 0.808 5.988 -4.453 1.00 0.00 C ATOM 791 CD ARG A 58 1.851 6.904 -3.817 1.00 0.00 C ATOM 792 NE ARG A 58 2.986 7.186 -4.714 1.00 0.00 N ATOM 793 CZ ARG A 58 3.267 8.374 -5.276 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.372 9.359 -5.292 1.00 0.00 N ATOM 795 NH2 ARG A 58 4.458 8.594 -5.840 1.00 0.00 N ATOM 0 H ARG A 58 -1.956 4.975 -1.840 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.331 7.257 -2.158 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.322 4.929 -2.646 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.906 4.817 -3.891 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.302 5.131 -4.911 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.289 6.520 -5.250 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.377 7.843 -3.531 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.223 6.443 -2.902 1.00 0.00 H new ATOM 0 HE ARG A 58 3.614 6.411 -4.927 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.453 9.220 -4.873 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.605 10.253 -5.724 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.163 7.857 -5.847 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.662 9.499 -6.264 1.00 0.00 H new ATOM 806 N VAL A 59 -1.925 8.774 -3.499 1.00 0.00 N ATOM 807 CA VAL A 59 -2.499 9.614 -4.548 1.00 0.00 C ATOM 808 C VAL A 59 -1.457 9.732 -5.670 1.00 0.00 C ATOM 809 O VAL A 59 -0.258 9.776 -5.365 1.00 0.00 O ATOM 810 CB VAL A 59 -3.024 10.968 -4.029 1.00 0.00 C ATOM 811 CG1 VAL A 59 -4.118 10.748 -2.977 1.00 0.00 C ATOM 812 CG2 VAL A 59 -1.960 11.910 -3.457 1.00 0.00 C ATOM 0 H VAL A 59 -1.675 9.254 -2.634 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.399 9.146 -4.947 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.418 11.466 -4.915 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.479 11.713 -2.620 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.944 10.194 -3.422 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.710 10.181 -2.140 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.434 12.832 -3.121 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.463 11.429 -2.614 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.225 12.140 -4.228 1.00 0.00 H new ATOM 822 N PRO A 60 -1.864 9.731 -6.950 1.00 0.00 N ATOM 823 CA PRO A 60 -0.949 9.682 -8.083 1.00 0.00 C ATOM 824 C PRO A 60 -0.292 11.048 -8.313 1.00 0.00 C ATOM 825 O PRO A 60 -0.571 11.731 -9.294 1.00 0.00 O ATOM 826 CB PRO A 60 -1.808 9.223 -9.267 1.00 0.00 C ATOM 827 CG PRO A 60 -3.184 9.793 -8.929 1.00 0.00 C ATOM 828 CD PRO A 60 -3.242 9.631 -7.409 1.00 0.00 C ATOM 0 HA PRO A 60 -0.116 8.997 -7.924 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -1.431 9.610 -10.214 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.830 8.137 -9.353 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.277 10.836 -9.230 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -3.984 9.245 -9.427 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.863 10.404 -6.956 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.678 8.671 -7.134 1.00 0.00 H new ATOM 833 N GLY A 61 0.600 11.443 -7.404 1.00 0.00 N ATOM 834 CA GLY A 61 1.363 12.676 -7.516 1.00 0.00 C ATOM 835 C GLY A 61 2.595 12.624 -6.616 1.00 0.00 C ATOM 836 O GLY A 61 3.245 11.581 -6.508 1.00 0.00 O ATOM 0 H GLY A 61 0.812 10.907 -6.562 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.667 12.830 -8.551 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.738 13.524 -7.238 1.00 0.00 H new ATOM 840 N LYS A 62 2.896 13.741 -5.949 1.00 0.00 N ATOM 841 CA LYS A 62 4.052 13.879 -5.071 1.00 0.00 C ATOM 842 C LYS A 62 4.075 12.818 -3.964 1.00 0.00 C ATOM 843 O LYS A 62 3.049 12.223 -3.639 1.00 0.00 O ATOM 844 CB LYS A 62 4.073 15.295 -4.471 1.00 0.00 C ATOM 845 CG LYS A 62 2.892 15.563 -3.522 1.00 0.00 C ATOM 846 CD LYS A 62 2.961 17.003 -2.995 1.00 0.00 C ATOM 847 CE LYS A 62 1.787 17.360 -2.070 1.00 0.00 C ATOM 848 NZ LYS A 62 1.762 16.541 -0.840 1.00 0.00 N ATOM 0 H LYS A 62 2.331 14.588 -6.008 1.00 0.00 H new ATOM 0 HA LYS A 62 4.949 13.721 -5.670 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.008 15.440 -3.929 1.00 0.00 H new ATOM 0 HB3 LYS A 62 4.056 16.026 -5.279 1.00 0.00 H new ATOM 0 HG2 LYS A 62 1.950 15.403 -4.046 1.00 0.00 H new ATOM 0 HG3 LYS A 62 2.917 14.860 -2.689 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.897 17.142 -2.455 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.974 17.693 -3.839 1.00 0.00 H new ATOM 0 HE2 LYS A 62 1.851 18.414 -1.799 1.00 0.00 H new ATOM 0 HE3 LYS A 62 0.850 17.226 -2.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 1.278 17.066 -0.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 1.254 15.653 -1.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 2.736 16.328 -0.545 1.00 0.00 H new ATOM 858 N CYS A 63 5.241 12.633 -3.348 1.00 0.00 N ATOM 859 CA CYS A 63 5.436 11.881 -2.116 1.00 0.00 C ATOM 860 C CYS A 63 6.630 12.560 -1.441 1.00 0.00 C ATOM 861 O CYS A 63 7.550 12.963 -2.152 1.00 0.00 O ATOM 862 CB CYS A 63 5.694 10.394 -2.435 1.00 0.00 C ATOM 863 SG CYS A 63 7.257 9.657 -1.873 1.00 0.00 S ATOM 0 H CYS A 63 6.111 13.021 -3.712 1.00 0.00 H new ATOM 0 HA CYS A 63 4.565 11.885 -1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 63 4.878 9.814 -2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.637 10.270 -3.516 1.00 0.00 H new ATOM 867 N HIS A 64 6.595 12.787 -0.124 1.00 0.00 N ATOM 868 CA HIS A 64 7.660 13.498 0.577 1.00 0.00 C ATOM 869 C HIS A 64 8.538 12.469 1.277 1.00 0.00 C ATOM 870 O HIS A 64 8.003 11.634 2.003 1.00 0.00 O ATOM 871 CB HIS A 64 7.082 14.491 1.596 1.00 0.00 C ATOM 872 CG HIS A 64 6.109 15.509 1.047 1.00 0.00 C ATOM 873 ND1 HIS A 64 6.233 16.875 1.171 1.00 0.00 N ATOM 874 CD2 HIS A 64 4.882 15.261 0.488 1.00 0.00 C ATOM 875 CE1 HIS A 64 5.110 17.432 0.685 1.00 0.00 C ATOM 876 NE2 HIS A 64 4.253 16.489 0.253 1.00 0.00 N ATOM 0 H HIS A 64 5.831 12.484 0.480 1.00 0.00 H new ATOM 0 HA HIS A 64 8.249 14.072 -0.138 1.00 0.00 H new ATOM 0 HB2 HIS A 64 6.581 13.925 2.382 1.00 0.00 H new ATOM 0 HB3 HIS A 64 7.909 15.024 2.065 1.00 0.00 H new ATOM 0 HD1 HIS A 64 7.032 17.374 1.561 1.00 0.00 H new ATOM 0 HD2 HIS A 64 4.472 14.287 0.267 1.00 0.00 H new ATOM 0 HE1 HIS A 64 4.921 18.495 0.646 1.00 0.00 H new