USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 385 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 16 GLN :FLIP amide:sc= -0.468 F(o=-1!,f=1.4) USER MOD Set 1.2: A 24 THR OG1 : rot 104:sc= 1.89 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 76:sc= 0.45 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -58:sc= 1.22 USER MOD Single : A 25 MET CE :methyl -160:sc= 0 (180deg=-0.778) USER MOD Single : A 26 LYS NZ :NH3+ 149:sc= 1.12 (180deg=-0.544) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.16 K(o=-1.2,f=-14!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -43:sc= 0.0797 USER MOD Single : A 38 ASN : amide:sc= 0.0593 K(o=0.059,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 177:sc= -0.652 (180deg=-0.657) USER MOD Single : A 47 ASN :FLIP amide:sc= -0.725 F(o=-5.7!,f=-0.72) USER MOD Single : A 50 GLN :FLIP amide:sc= -0.013 F(o=-1.5!,f=-0.013) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 1.14 (180deg=1.14) USER MOD ----------------------------------------------------------------- ATOM 81 N GLU A 7 9.893 4.525 -2.899 1.00 0.56 N ATOM 82 CA GLU A 7 8.751 5.407 -2.673 1.00 0.49 C ATOM 83 C GLU A 7 7.871 4.857 -1.548 1.00 0.37 C ATOM 84 O GLU A 7 7.372 3.737 -1.638 1.00 0.49 O ATOM 85 CB GLU A 7 7.949 5.520 -3.970 1.00 0.62 C ATOM 86 CG GLU A 7 6.814 6.528 -3.928 1.00 1.05 C ATOM 87 CD GLU A 7 7.276 7.919 -3.562 1.00 1.82 C ATOM 88 OE1 GLU A 7 8.085 8.500 -4.309 1.00 2.28 O ATOM 89 OE2 GLU A 7 6.842 8.433 -2.511 1.00 2.52 O ATOM 0 HA GLU A 7 9.104 6.395 -2.376 1.00 0.49 H new ATOM 0 HB2 GLU A 7 8.628 5.791 -4.779 1.00 0.62 H new ATOM 0 HB3 GLU A 7 7.538 4.540 -4.214 1.00 0.62 H new ATOM 0 HG2 GLU A 7 6.325 6.558 -4.902 1.00 1.05 H new ATOM 0 HG3 GLU A 7 6.067 6.197 -3.206 1.00 1.05 H new ATOM 94 N LEU A 8 7.694 5.634 -0.487 1.00 0.29 N ATOM 95 CA LEU A 8 6.973 5.156 0.685 1.00 0.21 C ATOM 96 C LEU A 8 5.683 5.919 0.932 1.00 0.19 C ATOM 97 O LEU A 8 5.543 7.093 0.575 1.00 0.25 O ATOM 98 CB LEU A 8 7.856 5.240 1.927 1.00 0.23 C ATOM 99 CG LEU A 8 9.080 4.332 1.891 1.00 0.28 C ATOM 100 CD1 LEU A 8 10.003 4.607 3.072 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.665 2.868 1.866 1.00 0.28 C ATOM 0 H LEU A 8 8.037 6.592 -0.414 1.00 0.29 H new ATOM 0 HA LEU A 8 6.710 4.118 0.484 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.187 6.271 2.054 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.257 4.988 2.802 1.00 0.23 H new ATOM 0 HG LEU A 8 9.630 4.550 0.975 1.00 0.28 H new ATOM 0 HD11 LEU A 8 10.867 3.945 3.020 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.338 5.644 3.039 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.465 4.429 4.003 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.554 2.238 1.840 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.084 2.639 2.759 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.059 2.677 0.980 1.00 0.28 H new ATOM 112 N VAL A 9 4.756 5.229 1.574 1.00 0.14 N ATOM 113 CA VAL A 9 3.455 5.780 1.920 1.00 0.13 C ATOM 114 C VAL A 9 3.025 5.321 3.305 1.00 0.12 C ATOM 115 O VAL A 9 3.518 4.322 3.821 1.00 0.14 O ATOM 116 CB VAL A 9 2.353 5.376 0.916 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.405 6.238 -0.326 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.469 3.909 0.543 1.00 0.18 C ATOM 0 H VAL A 9 4.885 4.262 1.873 1.00 0.14 H new ATOM 0 HA VAL A 9 3.572 6.863 1.894 1.00 0.13 H new ATOM 0 HB VAL A 9 1.390 5.534 1.403 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.618 5.931 -1.015 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.259 7.282 -0.050 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.375 6.122 -0.809 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.682 3.650 -0.165 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.442 3.725 0.087 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.367 3.297 1.439 1.00 0.18 H new ATOM 128 N LEU A 10 2.112 6.063 3.900 1.00 0.13 N ATOM 129 CA LEU A 10 1.570 5.724 5.205 1.00 0.14 C ATOM 130 C LEU A 10 0.139 5.241 5.063 1.00 0.12 C ATOM 131 O LEU A 10 -0.619 5.786 4.264 1.00 0.14 O ATOM 132 CB LEU A 10 1.589 6.942 6.127 1.00 0.19 C ATOM 133 CG LEU A 10 0.994 6.711 7.516 1.00 0.25 C ATOM 134 CD1 LEU A 10 1.975 5.973 8.410 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.567 8.028 8.139 1.00 0.59 C ATOM 0 H LEU A 10 1.725 6.916 3.496 1.00 0.13 H new ATOM 0 HA LEU A 10 2.188 4.935 5.635 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.620 7.276 6.241 1.00 0.19 H new ATOM 0 HB3 LEU A 10 1.043 7.752 5.645 1.00 0.19 H new ATOM 0 HG LEU A 10 0.108 6.085 7.410 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.528 5.821 9.393 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.215 5.007 7.967 1.00 0.57 H new ATOM 0 HD13 LEU A 10 2.887 6.561 8.513 1.00 0.57 H new ATOM 0 HD21 LEU A 10 0.146 7.843 9.127 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.432 8.685 8.230 1.00 0.59 H new ATOM 0 HD23 LEU A 10 -0.184 8.503 7.508 1.00 0.59 H new ATOM 146 N ALA A 11 -0.225 4.224 5.826 1.00 0.13 N ATOM 147 CA ALA A 11 -1.600 3.763 5.851 1.00 0.13 C ATOM 148 C ALA A 11 -2.436 4.619 6.799 1.00 0.12 C ATOM 149 O ALA A 11 -2.244 4.573 8.017 1.00 0.15 O ATOM 150 CB ALA A 11 -1.665 2.307 6.276 1.00 0.16 C ATOM 0 H ALA A 11 0.410 3.705 6.433 1.00 0.13 H new ATOM 0 HA ALA A 11 -2.007 3.855 4.844 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.704 1.978 6.289 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -1.100 1.697 5.571 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -1.238 2.200 7.273 1.00 0.16 H new ATOM 156 N LEU A 12 -3.343 5.410 6.241 1.00 0.12 N ATOM 157 CA LEU A 12 -4.226 6.253 7.037 1.00 0.14 C ATOM 158 C LEU A 12 -5.280 5.431 7.760 1.00 0.15 C ATOM 159 O LEU A 12 -5.727 5.798 8.843 1.00 0.21 O ATOM 160 CB LEU A 12 -4.920 7.294 6.156 1.00 0.17 C ATOM 161 CG LEU A 12 -4.065 8.491 5.749 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.909 8.067 4.868 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.922 9.537 5.046 1.00 0.56 C ATOM 0 H LEU A 12 -3.487 5.486 5.234 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.605 6.757 7.778 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.275 6.800 5.252 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.800 7.662 6.684 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.647 8.932 6.654 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.319 8.942 4.595 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.280 7.360 5.408 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.294 7.593 3.965 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -4.300 10.385 4.761 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.370 9.100 4.154 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.710 9.875 5.720 1.00 0.56 H new ATOM 174 N TYR A 13 -5.682 4.327 7.154 1.00 0.13 N ATOM 175 CA TYR A 13 -6.718 3.485 7.730 1.00 0.14 C ATOM 176 C TYR A 13 -6.287 2.033 7.662 1.00 0.16 C ATOM 177 O TYR A 13 -5.315 1.698 6.985 1.00 0.20 O ATOM 178 CB TYR A 13 -8.047 3.648 6.977 1.00 0.15 C ATOM 179 CG TYR A 13 -8.357 5.065 6.558 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.904 5.961 7.464 1.00 0.19 C ATOM 181 CD2 TYR A 13 -8.118 5.504 5.263 1.00 0.14 C ATOM 182 CE1 TYR A 13 -9.208 7.254 7.097 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.416 6.800 4.887 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.889 7.675 5.765 1.00 0.20 C ATOM 185 OH TYR A 13 -9.265 8.963 5.438 1.00 0.25 O ATOM 0 H TYR A 13 -5.308 3.993 6.266 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.865 3.788 8.767 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -8.028 3.016 6.089 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.856 3.284 7.610 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -9.096 5.639 8.477 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.693 4.824 4.540 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.675 7.933 7.795 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.261 7.105 3.863 1.00 0.16 H new ATOM 0 HH TYR A 13 -9.004 9.155 4.513 1.00 0.25 H new ATOM 194 N ASP A 14 -7.015 1.181 8.354 1.00 0.17 N ATOM 195 CA ASP A 14 -6.790 -0.249 8.273 1.00 0.21 C ATOM 196 C ASP A 14 -7.674 -0.818 7.185 1.00 0.22 C ATOM 197 O ASP A 14 -8.902 -0.750 7.259 1.00 0.38 O ATOM 198 CB ASP A 14 -7.082 -0.929 9.607 1.00 0.30 C ATOM 199 CG ASP A 14 -7.144 -2.444 9.509 1.00 1.23 C ATOM 200 OD1 ASP A 14 -6.108 -3.058 9.180 1.00 1.92 O ATOM 201 OD2 ASP A 14 -8.224 -3.026 9.728 1.00 1.78 O ATOM 0 H ASP A 14 -7.771 1.455 8.982 1.00 0.17 H new ATOM 0 HA ASP A 14 -5.742 -0.434 8.035 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -6.311 -0.650 10.326 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -8.030 -0.558 9.996 1.00 0.30 H new ATOM 205 N TYR A 15 -7.042 -1.352 6.175 1.00 0.22 N ATOM 206 CA TYR A 15 -7.751 -1.844 5.013 1.00 0.20 C ATOM 207 C TYR A 15 -7.726 -3.361 4.974 1.00 0.22 C ATOM 208 O TYR A 15 -6.682 -3.975 5.175 1.00 0.29 O ATOM 209 CB TYR A 15 -7.153 -1.284 3.723 1.00 0.23 C ATOM 210 CG TYR A 15 -7.742 -1.918 2.486 1.00 0.20 C ATOM 211 CD1 TYR A 15 -9.070 -1.712 2.134 1.00 0.23 C ATOM 212 CD2 TYR A 15 -6.956 -2.707 1.659 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.599 -2.281 0.990 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.475 -3.275 0.515 1.00 0.27 C ATOM 215 CZ TYR A 15 -8.851 -3.111 0.238 1.00 0.29 C ATOM 216 OH TYR A 15 -9.314 -3.623 -0.955 1.00 0.37 O ATOM 0 H TYR A 15 -6.029 -1.460 6.129 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.785 -1.506 5.090 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.318 -0.207 3.688 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -6.074 -1.441 3.729 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.698 -1.099 2.763 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -5.921 -2.879 1.915 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.615 -2.059 0.699 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -6.842 -3.835 -0.157 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.276 -2.929 -1.646 1.00 0.37 H new ATOM 225 N GLN A 16 -8.871 -3.946 4.686 1.00 0.21 N ATOM 226 CA GLN A 16 -9.007 -5.387 4.629 1.00 0.27 C ATOM 227 C GLN A 16 -9.061 -5.828 3.174 1.00 0.25 C ATOM 228 O GLN A 16 -9.929 -5.384 2.417 1.00 0.27 O ATOM 229 CB GLN A 16 -10.279 -5.801 5.379 1.00 0.40 C ATOM 230 CG GLN A 16 -10.546 -7.300 5.421 1.00 0.73 C ATOM 231 CD GLN A 16 -9.414 -8.091 6.044 1.00 0.69 C ATOM 232 OE1 GLN A 16 -8.557 -8.641 5.205 1.00 1.44 O flip ATOM 233 NE2 GLN A 16 -9.337 -8.241 7.264 1.00 1.35 N flip ATOM 0 H GLN A 16 -9.732 -3.437 4.485 1.00 0.21 H new ATOM 0 HA GLN A 16 -8.152 -5.869 5.103 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -10.216 -5.430 6.402 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -11.133 -5.309 4.914 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -11.461 -7.484 5.983 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -10.717 -7.661 4.407 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -10.021 -7.797 7.877 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -8.589 -8.809 7.662 1.00 1.35 H new ATOM 240 N GLU A 17 -8.113 -6.668 2.786 1.00 0.24 N ATOM 241 CA GLU A 17 -8.022 -7.175 1.420 1.00 0.25 C ATOM 242 C GLU A 17 -9.339 -7.809 0.968 1.00 0.30 C ATOM 243 O GLU A 17 -10.112 -8.312 1.789 1.00 0.36 O ATOM 244 CB GLU A 17 -6.898 -8.205 1.334 1.00 0.28 C ATOM 245 CG GLU A 17 -7.176 -9.450 2.155 1.00 0.35 C ATOM 246 CD GLU A 17 -5.942 -10.280 2.410 1.00 0.73 C ATOM 247 OE1 GLU A 17 -5.224 -10.004 3.389 1.00 1.23 O ATOM 248 OE2 GLU A 17 -5.672 -11.203 1.612 1.00 0.86 O ATOM 0 H GLU A 17 -7.384 -7.019 3.407 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.810 -6.335 0.759 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.750 -8.488 0.292 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.968 -7.750 1.676 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -7.614 -9.158 3.110 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -7.917 -10.061 1.638 1.00 0.35 H new ATOM 253 N LYS A 18 -9.589 -7.779 -0.332 1.00 0.41 N ATOM 254 CA LYS A 18 -10.801 -8.367 -0.885 1.00 0.51 C ATOM 255 C LYS A 18 -10.458 -9.678 -1.582 1.00 0.55 C ATOM 256 O LYS A 18 -11.136 -10.690 -1.404 1.00 0.68 O ATOM 257 CB LYS A 18 -11.479 -7.393 -1.856 1.00 0.64 C ATOM 258 CG LYS A 18 -11.732 -6.015 -1.250 1.00 0.96 C ATOM 259 CD LYS A 18 -12.483 -5.093 -2.200 1.00 1.03 C ATOM 260 CE LYS A 18 -12.625 -3.701 -1.609 1.00 1.00 C ATOM 261 NZ LYS A 18 -13.548 -2.847 -2.397 1.00 1.48 N ATOM 0 H LYS A 18 -8.971 -7.355 -1.023 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.502 -8.571 -0.075 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -10.856 -7.283 -2.744 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.428 -7.818 -2.183 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.303 -6.126 -0.328 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -10.779 -5.558 -0.982 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -11.954 -5.036 -3.151 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -13.470 -5.506 -2.409 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -12.990 -3.779 -0.585 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.645 -3.227 -1.563 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -13.613 -1.907 -1.956 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -13.187 -2.750 -3.368 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -14.491 -3.285 -2.420 1.00 1.48 H new ATOM 271 N SER A 19 -9.389 -9.650 -2.363 1.00 0.60 N ATOM 272 CA SER A 19 -8.883 -10.835 -3.025 1.00 0.70 C ATOM 273 C SER A 19 -7.368 -10.895 -2.842 1.00 0.63 C ATOM 274 O SER A 19 -6.780 -9.934 -2.348 1.00 0.52 O ATOM 275 CB SER A 19 -9.263 -10.799 -4.509 1.00 0.85 C ATOM 276 OG SER A 19 -8.751 -9.644 -5.153 1.00 1.32 O ATOM 0 H SER A 19 -8.851 -8.805 -2.553 1.00 0.60 H new ATOM 0 HA SER A 19 -9.324 -11.731 -2.588 1.00 0.70 H new ATOM 0 HB2 SER A 19 -8.881 -11.692 -5.004 1.00 0.85 H new ATOM 0 HB3 SER A 19 -10.348 -10.820 -4.607 1.00 0.85 H new ATOM 0 HG SER A 19 -9.089 -8.842 -4.703 1.00 1.32 H new ATOM 281 N PRO A 20 -6.712 -12.011 -3.224 1.00 0.75 N ATOM 282 CA PRO A 20 -5.253 -12.167 -3.084 1.00 0.76 C ATOM 283 C PRO A 20 -4.454 -11.085 -3.815 1.00 0.63 C ATOM 284 O PRO A 20 -3.247 -10.942 -3.606 1.00 0.67 O ATOM 285 CB PRO A 20 -4.991 -13.539 -3.711 1.00 0.95 C ATOM 286 CG PRO A 20 -6.276 -14.265 -3.560 1.00 1.06 C ATOM 287 CD PRO A 20 -7.326 -13.224 -3.794 1.00 0.94 C ATOM 0 HA PRO A 20 -4.939 -12.079 -2.044 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -4.706 -13.449 -4.759 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -4.179 -14.059 -3.204 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -6.358 -15.080 -4.279 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -6.368 -14.706 -2.567 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -7.549 -13.105 -4.854 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -8.263 -13.475 -3.297 1.00 0.94 H new ATOM 292 N ALA A 21 -5.126 -10.328 -4.677 1.00 0.54 N ATOM 293 CA ALA A 21 -4.490 -9.230 -5.390 1.00 0.43 C ATOM 294 C ALA A 21 -4.299 -8.029 -4.468 1.00 0.29 C ATOM 295 O ALA A 21 -3.423 -7.196 -4.689 1.00 0.25 O ATOM 296 CB ALA A 21 -5.310 -8.846 -6.612 1.00 0.47 C ATOM 0 H ALA A 21 -6.113 -10.457 -4.898 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.507 -9.559 -5.726 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -4.821 -8.024 -7.134 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.391 -9.703 -7.280 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.307 -8.535 -6.298 1.00 0.47 H new ATOM 302 N GLU A 22 -5.120 -7.958 -3.430 1.00 0.28 N ATOM 303 CA GLU A 22 -5.018 -6.896 -2.440 1.00 0.22 C ATOM 304 C GLU A 22 -4.298 -7.410 -1.203 1.00 0.20 C ATOM 305 O GLU A 22 -4.242 -8.617 -0.965 1.00 0.25 O ATOM 306 CB GLU A 22 -6.403 -6.364 -2.031 1.00 0.26 C ATOM 307 CG GLU A 22 -7.174 -5.665 -3.144 1.00 0.35 C ATOM 308 CD GLU A 22 -7.765 -6.625 -4.148 1.00 0.92 C ATOM 309 OE1 GLU A 22 -8.648 -7.421 -3.764 1.00 1.41 O ATOM 310 OE2 GLU A 22 -7.357 -6.587 -5.324 1.00 1.28 O ATOM 0 H GLU A 22 -5.868 -8.628 -3.251 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.456 -6.079 -2.892 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -7.002 -7.196 -1.661 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.279 -5.668 -1.202 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -7.974 -5.070 -2.705 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.508 -4.973 -3.660 1.00 0.35 H new ATOM 315 N VAL A 23 -3.742 -6.500 -0.424 1.00 0.16 N ATOM 316 CA VAL A 23 -3.145 -6.861 0.850 1.00 0.17 C ATOM 317 C VAL A 23 -3.789 -6.082 1.979 1.00 0.16 C ATOM 318 O VAL A 23 -4.340 -5.000 1.769 1.00 0.21 O ATOM 319 CB VAL A 23 -1.615 -6.642 0.882 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.905 -7.693 0.050 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.251 -5.247 0.403 1.00 0.20 C ATOM 0 H VAL A 23 -3.691 -5.507 -0.650 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.326 -7.928 0.981 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.285 -6.740 1.916 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.171 -7.520 0.086 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -1.127 -8.683 0.448 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.248 -7.632 -0.983 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.169 -5.122 0.436 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.601 -5.111 -0.620 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.722 -4.506 1.049 1.00 0.20 H new ATOM 331 N THR A 24 -3.736 -6.642 3.168 1.00 0.18 N ATOM 332 CA THR A 24 -4.312 -6.002 4.332 1.00 0.20 C ATOM 333 C THR A 24 -3.253 -5.201 5.078 1.00 0.25 C ATOM 334 O THR A 24 -2.223 -5.739 5.492 1.00 0.36 O ATOM 335 CB THR A 24 -4.953 -7.039 5.267 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.988 -7.733 4.565 1.00 0.31 O ATOM 337 CG2 THR A 24 -5.526 -6.380 6.508 1.00 0.29 C ATOM 0 H THR A 24 -3.298 -7.544 3.355 1.00 0.18 H new ATOM 0 HA THR A 24 -5.092 -5.320 3.992 1.00 0.20 H new ATOM 0 HB THR A 24 -4.183 -7.742 5.584 1.00 0.26 H new ATOM 0 HG1 THR A 24 -5.672 -8.627 4.317 1.00 0.31 H new ATOM 0 HG21 THR A 24 -5.973 -7.139 7.150 1.00 0.29 H new ATOM 0 HG22 THR A 24 -4.730 -5.870 7.050 1.00 0.29 H new ATOM 0 HG23 THR A 24 -6.288 -5.657 6.217 1.00 0.29 H new ATOM 345 N MET A 25 -3.519 -3.916 5.246 1.00 0.24 N ATOM 346 CA MET A 25 -2.568 -3.011 5.873 1.00 0.28 C ATOM 347 C MET A 25 -3.240 -2.265 7.012 1.00 0.21 C ATOM 348 O MET A 25 -4.435 -1.976 6.948 1.00 0.28 O ATOM 349 CB MET A 25 -1.993 -2.024 4.849 1.00 0.37 C ATOM 350 CG MET A 25 -3.015 -1.051 4.273 1.00 0.38 C ATOM 351 SD MET A 25 -2.254 0.215 3.232 1.00 0.60 S ATOM 352 CE MET A 25 -3.664 1.252 2.847 1.00 1.10 C ATOM 0 H MET A 25 -4.391 -3.474 4.955 1.00 0.24 H new ATOM 0 HA MET A 25 -1.741 -3.599 6.272 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.192 -1.454 5.321 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.544 -2.588 4.031 1.00 0.37 H new ATOM 0 HG2 MET A 25 -3.750 -1.605 3.688 1.00 0.38 H new ATOM 0 HG3 MET A 25 -3.554 -0.570 5.089 1.00 0.38 H new ATOM 0 HE1 MET A 25 -3.448 1.845 1.958 1.00 1.10 H new ATOM 0 HE2 MET A 25 -4.537 0.626 2.662 1.00 1.10 H new ATOM 0 HE3 MET A 25 -3.866 1.917 3.686 1.00 1.10 H new ATOM 360 N LYS A 26 -2.477 -1.961 8.047 1.00 0.24 N ATOM 361 CA LYS A 26 -3.036 -1.357 9.251 1.00 0.24 C ATOM 362 C LYS A 26 -2.582 0.085 9.393 1.00 0.14 C ATOM 363 O LYS A 26 -1.516 0.462 8.908 1.00 0.17 O ATOM 364 CB LYS A 26 -2.659 -2.145 10.527 1.00 0.42 C ATOM 365 CG LYS A 26 -3.371 -3.487 10.685 1.00 0.72 C ATOM 366 CD LYS A 26 -3.026 -4.463 9.574 1.00 0.82 C ATOM 367 CE LYS A 26 -3.823 -5.751 9.695 1.00 1.86 C ATOM 368 NZ LYS A 26 -5.279 -5.494 9.879 1.00 2.97 N ATOM 0 H LYS A 26 -1.470 -2.121 8.081 1.00 0.24 H new ATOM 0 HA LYS A 26 -4.120 -1.387 9.142 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -1.583 -2.319 10.525 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -2.881 -1.527 11.397 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -3.103 -3.926 11.646 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -4.449 -3.323 10.699 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -3.225 -4.000 8.607 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -1.960 -4.689 9.605 1.00 0.82 H new ATOM 0 HE2 LYS A 26 -3.672 -6.355 8.801 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -3.448 -6.331 10.538 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 -5.825 -6.269 9.451 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 -5.496 -5.437 10.895 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 -5.534 -4.596 9.420 1.00 2.97 H new ATOM 378 N LYS A 27 -3.405 0.883 10.054 1.00 0.17 N ATOM 379 CA LYS A 27 -3.072 2.269 10.348 1.00 0.21 C ATOM 380 C LYS A 27 -1.721 2.356 11.049 1.00 0.18 C ATOM 381 O LYS A 27 -1.520 1.767 12.115 1.00 0.24 O ATOM 382 CB LYS A 27 -4.171 2.876 11.231 1.00 0.34 C ATOM 383 CG LYS A 27 -3.781 4.163 11.945 1.00 0.76 C ATOM 384 CD LYS A 27 -3.672 5.338 10.995 1.00 1.95 C ATOM 385 CE LYS A 27 -3.379 6.622 11.749 1.00 2.75 C ATOM 386 NZ LYS A 27 -3.501 7.827 10.887 1.00 3.98 N ATOM 0 H LYS A 27 -4.319 0.591 10.401 1.00 0.17 H new ATOM 0 HA LYS A 27 -3.006 2.829 9.415 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -5.047 3.072 10.613 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.466 2.138 11.977 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -4.520 4.388 12.714 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -2.827 4.019 12.453 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.882 5.150 10.268 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -4.601 5.445 10.435 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -4.066 6.710 12.591 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -2.372 6.575 12.163 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -3.291 8.678 11.448 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -2.828 7.758 10.097 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -4.469 7.889 10.512 1.00 3.98 H new ATOM 396 N GLY A 28 -0.794 3.076 10.440 1.00 0.21 N ATOM 397 CA GLY A 28 0.523 3.227 11.021 1.00 0.26 C ATOM 398 C GLY A 28 1.578 2.460 10.259 1.00 0.25 C ATOM 399 O GLY A 28 2.774 2.662 10.471 1.00 0.40 O ATOM 0 H GLY A 28 -0.930 3.560 9.552 1.00 0.21 H new ATOM 0 HA2 GLY A 28 0.789 4.284 11.042 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.503 2.883 12.055 1.00 0.26 H new ATOM 403 N ASP A 29 1.137 1.575 9.371 1.00 0.23 N ATOM 404 CA ASP A 29 2.052 0.811 8.535 1.00 0.24 C ATOM 405 C ASP A 29 2.653 1.697 7.460 1.00 0.20 C ATOM 406 O ASP A 29 1.991 2.603 6.945 1.00 0.20 O ATOM 407 CB ASP A 29 1.350 -0.381 7.870 1.00 0.29 C ATOM 408 CG ASP A 29 1.279 -1.603 8.764 1.00 0.66 C ATOM 409 OD1 ASP A 29 2.298 -1.936 9.410 1.00 1.08 O ATOM 410 OD2 ASP A 29 0.215 -2.251 8.813 1.00 1.39 O ATOM 0 H ASP A 29 0.150 1.370 9.213 1.00 0.23 H new ATOM 0 HA ASP A 29 2.841 0.431 9.184 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.340 -0.087 7.585 1.00 0.29 H new ATOM 0 HB3 ASP A 29 1.878 -0.640 6.952 1.00 0.29 H new ATOM 414 N ILE A 30 3.908 1.443 7.135 1.00 0.22 N ATOM 415 CA ILE A 30 4.577 2.169 6.074 1.00 0.20 C ATOM 416 C ILE A 30 4.699 1.266 4.854 1.00 0.21 C ATOM 417 O ILE A 30 5.426 0.272 4.864 1.00 0.28 O ATOM 418 CB ILE A 30 5.979 2.698 6.499 1.00 0.27 C ATOM 419 CG1 ILE A 30 5.874 3.889 7.470 1.00 0.31 C ATOM 420 CG2 ILE A 30 6.800 3.103 5.282 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.249 3.563 8.811 1.00 0.28 C ATOM 0 H ILE A 30 4.485 0.737 7.593 1.00 0.22 H new ATOM 0 HA ILE A 30 3.974 3.046 5.837 1.00 0.20 H new ATOM 0 HB ILE A 30 6.481 1.880 7.015 1.00 0.27 H new ATOM 0 HG12 ILE A 30 6.873 4.291 7.639 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.290 4.677 6.995 1.00 0.31 H new ATOM 0 HG21 ILE A 30 7.774 3.469 5.606 1.00 0.32 H new ATOM 0 HG22 ILE A 30 6.935 2.240 4.630 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.279 3.891 4.738 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.218 4.462 9.426 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.235 3.192 8.659 1.00 0.28 H new ATOM 0 HD13 ILE A 30 5.843 2.800 9.314 1.00 0.28 H new ATOM 432 N LEU A 31 3.953 1.605 3.824 1.00 0.18 N ATOM 433 CA LEU A 31 3.902 0.813 2.612 1.00 0.25 C ATOM 434 C LEU A 31 4.907 1.324 1.602 1.00 0.17 C ATOM 435 O LEU A 31 5.258 2.501 1.602 1.00 0.17 O ATOM 436 CB LEU A 31 2.494 0.852 2.007 1.00 0.40 C ATOM 437 CG LEU A 31 1.475 -0.129 2.596 1.00 0.30 C ATOM 438 CD1 LEU A 31 1.869 -1.550 2.259 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.333 0.053 4.101 1.00 0.38 C ATOM 0 H LEU A 31 3.364 2.438 3.803 1.00 0.18 H new ATOM 0 HA LEU A 31 4.150 -0.217 2.867 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.101 1.862 2.120 1.00 0.40 H new ATOM 0 HB3 LEU A 31 2.576 0.659 0.937 1.00 0.40 H new ATOM 0 HG LEU A 31 0.503 0.081 2.151 1.00 0.30 H new ATOM 0 HD11 LEU A 31 1.139 -2.240 2.682 1.00 0.54 H new ATOM 0 HD12 LEU A 31 1.899 -1.672 1.176 1.00 0.54 H new ATOM 0 HD13 LEU A 31 2.853 -1.763 2.676 1.00 0.54 H new ATOM 0 HD21 LEU A 31 0.603 -0.658 4.486 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.296 -0.120 4.581 1.00 0.38 H new ATOM 0 HD23 LEU A 31 0.998 1.068 4.315 1.00 0.38 H new ATOM 450 N THR A 32 5.383 0.435 0.758 1.00 0.18 N ATOM 451 CA THR A 32 6.265 0.822 -0.323 1.00 0.17 C ATOM 452 C THR A 32 5.497 0.840 -1.639 1.00 0.15 C ATOM 453 O THR A 32 4.886 -0.156 -2.020 1.00 0.23 O ATOM 454 CB THR A 32 7.457 -0.141 -0.439 1.00 0.24 C ATOM 455 OG1 THR A 32 8.110 -0.261 0.831 1.00 0.37 O ATOM 456 CG2 THR A 32 8.445 0.361 -1.477 1.00 0.27 C ATOM 0 H THR A 32 5.174 -0.563 0.799 1.00 0.18 H new ATOM 0 HA THR A 32 6.647 1.820 -0.105 1.00 0.17 H new ATOM 0 HB THR A 32 7.087 -1.118 -0.750 1.00 0.24 H new ATOM 0 HG1 THR A 32 8.868 -0.877 0.752 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.283 -0.332 -1.547 1.00 0.27 H new ATOM 0 HG22 THR A 32 7.951 0.431 -2.446 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.812 1.345 -1.185 1.00 0.27 H new ATOM 464 N LEU A 33 5.525 1.970 -2.326 1.00 0.15 N ATOM 465 CA LEU A 33 4.793 2.122 -3.572 1.00 0.17 C ATOM 466 C LEU A 33 5.499 1.424 -4.719 1.00 0.18 C ATOM 467 O LEU A 33 6.670 1.687 -5.005 1.00 0.26 O ATOM 468 CB LEU A 33 4.582 3.596 -3.908 1.00 0.22 C ATOM 469 CG LEU A 33 3.261 4.180 -3.420 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.175 5.656 -3.756 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.088 3.435 -4.038 1.00 0.23 C ATOM 0 H LEU A 33 6.048 2.798 -2.041 1.00 0.15 H new ATOM 0 HA LEU A 33 3.819 1.652 -3.433 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.400 4.173 -3.477 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.640 3.720 -4.989 1.00 0.22 H new ATOM 0 HG LEU A 33 3.217 4.065 -2.337 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.225 6.055 -3.400 1.00 0.23 H new ATOM 0 HD12 LEU A 33 3.996 6.187 -3.274 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.242 5.788 -4.836 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.153 3.865 -3.678 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.133 3.522 -5.124 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.135 2.383 -3.756 1.00 0.23 H new ATOM 482 N LEU A 34 4.773 0.531 -5.362 1.00 0.17 N ATOM 483 CA LEU A 34 5.283 -0.219 -6.493 1.00 0.18 C ATOM 484 C LEU A 34 4.694 0.328 -7.786 1.00 0.21 C ATOM 485 O LEU A 34 5.389 0.487 -8.785 1.00 0.27 O ATOM 486 CB LEU A 34 4.909 -1.695 -6.344 1.00 0.18 C ATOM 487 CG LEU A 34 5.222 -2.318 -4.983 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.755 -3.762 -4.949 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.710 -2.226 -4.669 1.00 0.20 C ATOM 0 H LEU A 34 3.810 0.304 -5.114 1.00 0.17 H new ATOM 0 HA LEU A 34 6.368 -0.122 -6.524 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.842 -1.803 -6.537 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.431 -2.264 -7.113 1.00 0.18 H new ATOM 0 HG LEU A 34 4.685 -1.758 -4.217 1.00 0.18 H new ATOM 0 HD11 LEU A 34 4.983 -4.195 -3.975 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.679 -3.801 -5.120 1.00 0.20 H new ATOM 0 HD13 LEU A 34 5.267 -4.328 -5.727 1.00 0.20 H new ATOM 0 HD21 LEU A 34 6.905 -2.676 -3.696 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.277 -2.756 -5.434 1.00 0.20 H new ATOM 0 HD23 LEU A 34 7.014 -1.179 -4.652 1.00 0.20 H new ATOM 500 N ASN A 35 3.401 0.624 -7.748 1.00 0.24 N ATOM 501 CA ASN A 35 2.682 1.108 -8.920 1.00 0.27 C ATOM 502 C ASN A 35 1.569 2.052 -8.483 1.00 0.22 C ATOM 503 O ASN A 35 0.712 1.679 -7.684 1.00 0.25 O ATOM 504 CB ASN A 35 2.098 -0.076 -9.694 1.00 0.35 C ATOM 505 CG ASN A 35 1.475 0.309 -11.024 1.00 0.41 C ATOM 506 OD1 ASN A 35 0.965 1.417 -11.203 1.00 0.53 O ATOM 507 ND2 ASN A 35 1.512 -0.617 -11.967 1.00 0.82 N ATOM 0 H ASN A 35 2.825 0.536 -6.911 1.00 0.24 H new ATOM 0 HA ASN A 35 3.370 1.648 -9.570 1.00 0.27 H new ATOM 0 HB2 ASN A 35 2.887 -0.807 -9.871 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.343 -0.564 -9.078 1.00 0.35 H new ATOM 0 HD21 ASN A 35 1.109 -0.427 -12.884 1.00 0.82 H new ATOM 0 HD22 ASN A 35 1.944 -1.521 -11.777 1.00 0.82 H new ATOM 513 N SER A 36 1.592 3.272 -8.997 1.00 0.23 N ATOM 514 CA SER A 36 0.598 4.270 -8.631 1.00 0.22 C ATOM 515 C SER A 36 0.000 4.931 -9.874 1.00 0.26 C ATOM 516 O SER A 36 -0.467 6.068 -9.820 1.00 0.31 O ATOM 517 CB SER A 36 1.235 5.321 -7.713 1.00 0.29 C ATOM 518 OG SER A 36 2.429 5.849 -8.274 1.00 0.64 O ATOM 0 H SER A 36 2.288 3.595 -9.669 1.00 0.23 H new ATOM 0 HA SER A 36 -0.213 3.775 -8.097 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.526 6.130 -7.538 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.454 4.874 -6.744 1.00 0.29 H new ATOM 0 HG SER A 36 2.809 6.517 -7.666 1.00 0.64 H new ATOM 523 N THR A 37 -0.004 4.205 -10.992 1.00 0.28 N ATOM 524 CA THR A 37 -0.545 4.744 -12.237 1.00 0.35 C ATOM 525 C THR A 37 -2.075 4.648 -12.240 1.00 0.30 C ATOM 526 O THR A 37 -2.748 5.161 -13.139 1.00 0.36 O ATOM 527 CB THR A 37 0.038 4.022 -13.473 1.00 0.44 C ATOM 528 OG1 THR A 37 -0.186 4.803 -14.652 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.587 2.648 -13.662 1.00 0.46 C ATOM 0 H THR A 37 0.357 3.253 -11.060 1.00 0.28 H new ATOM 0 HA THR A 37 -0.253 5.792 -12.296 1.00 0.35 H new ATOM 0 HB THR A 37 1.108 3.898 -13.305 1.00 0.44 H new ATOM 0 HG1 THR A 37 -1.101 5.153 -14.644 1.00 0.54 H new ATOM 0 HG21 THR A 37 -0.154 2.169 -14.540 1.00 0.46 H new ATOM 0 HG22 THR A 37 -0.393 2.036 -12.781 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.663 2.754 -13.800 1.00 0.46 H new ATOM 537 N ASN A 38 -2.611 3.987 -11.223 1.00 0.25 N ATOM 538 CA ASN A 38 -4.049 3.892 -11.035 1.00 0.25 C ATOM 539 C ASN A 38 -4.459 4.942 -10.013 1.00 0.27 C ATOM 540 O ASN A 38 -3.774 5.141 -9.016 1.00 0.39 O ATOM 541 CB ASN A 38 -4.424 2.484 -10.556 1.00 0.30 C ATOM 542 CG ASN A 38 -5.927 2.222 -10.491 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.730 3.125 -10.256 1.00 0.34 O ATOM 544 ND2 ASN A 38 -6.320 0.967 -10.670 1.00 0.32 N ATOM 0 H ASN A 38 -2.064 3.505 -10.510 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.572 4.071 -11.975 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.968 1.752 -11.223 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -3.996 2.323 -9.567 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -7.310 0.730 -10.614 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.632 0.240 -10.863 1.00 0.32 H new ATOM 550 N LYS A 39 -5.562 5.613 -10.267 1.00 0.26 N ATOM 551 CA LYS A 39 -5.974 6.736 -9.428 1.00 0.32 C ATOM 552 C LYS A 39 -6.737 6.272 -8.192 1.00 0.29 C ATOM 553 O LYS A 39 -6.957 7.050 -7.262 1.00 0.38 O ATOM 554 CB LYS A 39 -6.819 7.742 -10.223 1.00 0.47 C ATOM 555 CG LYS A 39 -8.191 7.239 -10.652 1.00 1.09 C ATOM 556 CD LYS A 39 -8.923 8.276 -11.477 1.00 1.58 C ATOM 557 CE LYS A 39 -10.278 7.764 -11.929 1.00 2.48 C ATOM 558 NZ LYS A 39 -10.946 8.716 -12.848 1.00 3.29 N ATOM 0 H LYS A 39 -6.192 5.408 -11.042 1.00 0.26 H new ATOM 0 HA LYS A 39 -5.062 7.232 -9.094 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -6.951 8.639 -9.618 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -6.263 8.036 -11.113 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -8.080 6.322 -11.231 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -8.781 6.989 -9.770 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -9.053 9.185 -10.890 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -8.323 8.541 -12.348 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -10.156 6.802 -12.427 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -10.911 7.594 -11.058 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -11.869 8.332 -13.135 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -11.085 9.626 -12.364 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -10.353 8.859 -13.690 1.00 3.29 H new ATOM 568 N ASP A 40 -7.137 5.008 -8.173 1.00 0.25 N ATOM 569 CA ASP A 40 -7.935 4.494 -7.065 1.00 0.26 C ATOM 570 C ASP A 40 -7.211 3.377 -6.319 1.00 0.19 C ATOM 571 O ASP A 40 -7.384 3.218 -5.110 1.00 0.21 O ATOM 572 CB ASP A 40 -9.292 3.989 -7.559 1.00 0.33 C ATOM 573 CG ASP A 40 -10.121 5.076 -8.211 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.371 6.110 -7.551 1.00 1.08 O ATOM 575 OD2 ASP A 40 -10.507 4.913 -9.387 1.00 1.47 O ATOM 0 H ASP A 40 -6.926 4.326 -8.902 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.092 5.322 -6.373 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.136 3.180 -8.273 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -9.846 3.570 -6.719 1.00 0.33 H new ATOM 579 N TRP A 41 -6.399 2.609 -7.032 1.00 0.15 N ATOM 580 CA TRP A 41 -5.702 1.477 -6.432 1.00 0.13 C ATOM 581 C TRP A 41 -4.198 1.599 -6.628 1.00 0.12 C ATOM 582 O TRP A 41 -3.716 1.708 -7.752 1.00 0.15 O ATOM 583 CB TRP A 41 -6.201 0.157 -7.029 1.00 0.16 C ATOM 584 CG TRP A 41 -7.647 -0.111 -6.748 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.710 0.248 -7.521 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.188 -0.788 -5.606 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.879 -0.174 -6.939 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.585 -0.812 -5.762 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.628 -1.380 -4.470 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.429 -1.404 -4.825 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.464 -1.964 -3.542 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.852 -1.973 -3.723 1.00 0.26 C ATOM 0 H TRP A 41 -6.206 2.747 -8.024 1.00 0.15 H new ATOM 0 HA TRP A 41 -5.915 1.483 -5.363 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -6.044 0.172 -8.108 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.603 -0.663 -6.631 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.643 0.786 -8.455 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.815 -0.035 -7.320 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.558 -1.380 -4.322 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.500 -1.413 -4.964 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -8.041 -2.422 -2.660 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.480 -2.438 -2.978 1.00 0.26 H new ATOM 602 N TRP A 42 -3.464 1.580 -5.528 1.00 0.10 N ATOM 603 CA TRP A 42 -2.013 1.660 -5.577 1.00 0.11 C ATOM 604 C TRP A 42 -1.400 0.326 -5.168 1.00 0.12 C ATOM 605 O TRP A 42 -1.726 -0.226 -4.116 1.00 0.17 O ATOM 606 CB TRP A 42 -1.495 2.802 -4.686 1.00 0.12 C ATOM 607 CG TRP A 42 -1.669 4.164 -5.307 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.302 4.442 -6.481 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.204 5.429 -4.799 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.260 5.788 -6.741 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.595 6.417 -5.725 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.502 5.827 -3.662 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.305 7.767 -5.542 1.00 0.24 C ATOM 614 CZ3 TRP A 42 -0.214 7.172 -3.483 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.616 8.124 -4.419 1.00 0.26 C ATOM 0 H TRP A 42 -3.851 1.510 -4.587 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.712 1.879 -6.602 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -2.019 2.776 -3.731 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.438 2.638 -4.474 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.771 3.706 -7.117 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.660 6.246 -7.560 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.187 5.098 -2.930 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.615 8.507 -6.265 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.330 7.487 -2.605 1.00 0.24 H new ATOM 0 HH2 TRP A 42 -0.378 9.164 -4.252 1.00 0.26 H new ATOM 625 N LYS A 43 -0.540 -0.205 -6.026 1.00 0.14 N ATOM 626 CA LYS A 43 0.156 -1.455 -5.746 1.00 0.17 C ATOM 627 C LYS A 43 1.301 -1.179 -4.788 1.00 0.13 C ATOM 628 O LYS A 43 2.202 -0.404 -5.104 1.00 0.16 O ATOM 629 CB LYS A 43 0.696 -2.062 -7.043 1.00 0.27 C ATOM 630 CG LYS A 43 1.283 -3.459 -6.880 1.00 0.29 C ATOM 631 CD LYS A 43 1.921 -3.939 -8.178 1.00 0.47 C ATOM 632 CE LYS A 43 2.239 -5.428 -8.160 1.00 0.94 C ATOM 633 NZ LYS A 43 3.047 -5.825 -6.982 1.00 1.75 N ATOM 0 H LYS A 43 -0.306 0.212 -6.927 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.539 -2.164 -5.295 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.110 -2.102 -7.776 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.463 -1.402 -7.448 1.00 0.27 H new ATOM 0 HG2 LYS A 43 2.028 -3.453 -6.085 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.499 -4.153 -6.577 1.00 0.29 H new ATOM 0 HD2 LYS A 43 1.249 -3.725 -9.009 1.00 0.47 H new ATOM 0 HD3 LYS A 43 2.838 -3.378 -8.357 1.00 0.47 H new ATOM 0 HE2 LYS A 43 1.308 -5.995 -8.165 1.00 0.94 H new ATOM 0 HE3 LYS A 43 2.777 -5.692 -9.070 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 3.192 -6.855 -6.992 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 3.969 -5.345 -7.016 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 2.547 -5.554 -6.111 1.00 1.75 H new ATOM 643 N VAL A 44 1.261 -1.794 -3.622 1.00 0.13 N ATOM 644 CA VAL A 44 2.252 -1.530 -2.597 1.00 0.12 C ATOM 645 C VAL A 44 2.844 -2.817 -2.039 1.00 0.12 C ATOM 646 O VAL A 44 2.331 -3.911 -2.274 1.00 0.16 O ATOM 647 CB VAL A 44 1.657 -0.710 -1.434 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.305 0.699 -1.887 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.436 -1.413 -0.863 1.00 0.17 C ATOM 0 H VAL A 44 0.553 -2.480 -3.361 1.00 0.13 H new ATOM 0 HA VAL A 44 3.043 -0.954 -3.078 1.00 0.12 H new ATOM 0 HB VAL A 44 2.410 -0.631 -0.650 1.00 0.14 H new ATOM 0 HG11 VAL A 44 0.887 1.257 -1.049 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.204 1.201 -2.245 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.571 0.650 -2.692 1.00 0.20 H new ATOM 0 HG21 VAL A 44 0.027 -0.823 -0.043 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.318 -1.523 -1.642 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.723 -2.398 -0.494 1.00 0.17 H new ATOM 659 N GLU A 45 3.939 -2.662 -1.318 1.00 0.16 N ATOM 660 CA GLU A 45 4.619 -3.773 -0.676 1.00 0.24 C ATOM 661 C GLU A 45 4.613 -3.603 0.841 1.00 0.25 C ATOM 662 O GLU A 45 5.091 -2.591 1.364 1.00 0.27 O ATOM 663 CB GLU A 45 6.065 -3.845 -1.187 1.00 0.39 C ATOM 664 CG GLU A 45 6.921 -4.902 -0.504 1.00 0.58 C ATOM 665 CD GLU A 45 8.363 -4.860 -0.966 1.00 0.81 C ATOM 666 OE1 GLU A 45 9.009 -3.804 -0.820 1.00 1.06 O ATOM 667 OE2 GLU A 45 8.854 -5.888 -1.476 1.00 0.94 O ATOM 0 H GLU A 45 4.384 -1.758 -1.160 1.00 0.16 H new ATOM 0 HA GLU A 45 4.096 -4.697 -0.920 1.00 0.24 H new ATOM 0 HB2 GLU A 45 6.049 -4.044 -2.259 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.535 -2.871 -1.051 1.00 0.39 H new ATOM 0 HG2 GLU A 45 6.883 -4.755 0.575 1.00 0.58 H new ATOM 0 HG3 GLU A 45 6.506 -5.889 -0.706 1.00 0.58 H new ATOM 672 N VAL A 46 4.050 -4.580 1.542 1.00 0.29 N ATOM 673 CA VAL A 46 4.175 -4.658 2.988 1.00 0.36 C ATOM 674 C VAL A 46 4.956 -5.881 3.331 1.00 0.47 C ATOM 675 O VAL A 46 4.459 -6.979 3.152 1.00 0.62 O ATOM 676 CB VAL A 46 2.851 -4.797 3.752 1.00 0.39 C ATOM 677 CG1 VAL A 46 2.634 -3.610 4.667 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.693 -5.019 2.808 1.00 0.40 C ATOM 0 H VAL A 46 3.500 -5.332 1.127 1.00 0.29 H new ATOM 0 HA VAL A 46 4.641 -3.717 3.281 1.00 0.36 H new ATOM 0 HB VAL A 46 2.909 -5.683 4.384 1.00 0.39 H new ATOM 0 HG11 VAL A 46 1.690 -3.728 5.199 1.00 0.42 H new ATOM 0 HG12 VAL A 46 3.451 -3.551 5.386 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.605 -2.695 4.075 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.770 -5.113 3.380 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.612 -4.173 2.126 1.00 0.40 H new ATOM 0 HG23 VAL A 46 1.860 -5.931 2.236 1.00 0.40 H new ATOM 688 N ASN A 47 6.148 -5.676 3.852 1.00 0.64 N ATOM 689 CA ASN A 47 7.055 -6.751 4.232 1.00 0.80 C ATOM 690 C ASN A 47 6.875 -8.025 3.431 1.00 0.79 C ATOM 691 O ASN A 47 6.153 -8.953 3.801 1.00 1.08 O ATOM 692 CB ASN A 47 7.056 -7.048 5.720 1.00 0.94 C ATOM 693 CG ASN A 47 5.738 -7.510 6.359 1.00 1.34 C ATOM 694 OD1 ASN A 47 4.614 -6.932 5.978 1.00 2.23 O flip ATOM 695 ND2 ASN A 47 5.750 -8.365 7.241 1.00 1.20 N flip ATOM 0 H ASN A 47 6.524 -4.744 4.028 1.00 0.64 H new ATOM 0 HA ASN A 47 8.038 -6.355 3.978 1.00 0.80 H new ATOM 0 HB2 ASN A 47 7.806 -7.816 5.908 1.00 0.94 H new ATOM 0 HB3 ASN A 47 7.383 -6.148 6.241 1.00 0.94 H new ATOM 0 HD21 ASN A 47 6.630 -8.798 7.519 1.00 1.20 H new ATOM 0 HD22 ASN A 47 4.880 -8.642 7.695 1.00 1.20 H new ATOM 701 N ASP A 48 7.578 -8.015 2.336 1.00 0.75 N ATOM 702 CA ASP A 48 7.597 -9.091 1.331 1.00 0.75 C ATOM 703 C ASP A 48 6.241 -9.357 0.676 1.00 0.61 C ATOM 704 O ASP A 48 6.151 -10.205 -0.207 1.00 0.73 O ATOM 705 CB ASP A 48 8.086 -10.399 1.936 1.00 0.89 C ATOM 706 CG ASP A 48 9.417 -10.270 2.641 1.00 1.66 C ATOM 707 OD1 ASP A 48 10.438 -10.059 1.954 1.00 2.20 O ATOM 708 OD2 ASP A 48 9.443 -10.386 3.884 1.00 2.11 O ATOM 0 H ASP A 48 8.186 -7.234 2.089 1.00 0.75 H new ATOM 0 HA ASP A 48 8.280 -8.733 0.561 1.00 0.75 H new ATOM 0 HB2 ASP A 48 7.342 -10.765 2.643 1.00 0.89 H new ATOM 0 HB3 ASP A 48 8.171 -11.147 1.148 1.00 0.89 H new ATOM 712 N ARG A 49 5.190 -8.676 1.101 1.00 0.47 N ATOM 713 CA ARG A 49 3.856 -8.954 0.586 1.00 0.43 C ATOM 714 C ARG A 49 3.415 -7.846 -0.355 1.00 0.32 C ATOM 715 O ARG A 49 3.154 -6.724 0.074 1.00 0.35 O ATOM 716 CB ARG A 49 2.843 -9.100 1.727 1.00 0.55 C ATOM 717 CG ARG A 49 3.205 -10.143 2.785 1.00 0.70 C ATOM 718 CD ARG A 49 3.212 -11.561 2.228 1.00 0.82 C ATOM 719 NE ARG A 49 4.361 -11.821 1.358 1.00 1.03 N ATOM 720 CZ ARG A 49 4.539 -12.952 0.673 1.00 1.69 C ATOM 721 NH1 ARG A 49 3.699 -13.968 0.834 1.00 2.15 N ATOM 722 NH2 ARG A 49 5.573 -13.076 -0.149 1.00 2.06 N ATOM 0 H ARG A 49 5.232 -7.931 1.797 1.00 0.47 H new ATOM 0 HA ARG A 49 3.896 -9.896 0.040 1.00 0.43 H new ATOM 0 HB2 ARG A 49 2.728 -8.133 2.217 1.00 0.55 H new ATOM 0 HB3 ARG A 49 1.874 -9.358 1.301 1.00 0.55 H new ATOM 0 HG2 ARG A 49 4.188 -9.913 3.196 1.00 0.70 H new ATOM 0 HG3 ARG A 49 2.493 -10.083 3.608 1.00 0.70 H new ATOM 0 HD2 ARG A 49 3.219 -12.272 3.055 1.00 0.82 H new ATOM 0 HD3 ARG A 49 2.292 -11.732 1.669 1.00 0.82 H new ATOM 0 HE ARG A 49 5.069 -11.092 1.270 1.00 1.03 H new ATOM 0 HH11 ARG A 49 2.916 -13.885 1.482 1.00 2.15 H new ATOM 0 HH12 ARG A 49 3.837 -14.832 0.309 1.00 2.15 H new ATOM 0 HH21 ARG A 49 6.233 -12.306 -0.258 1.00 2.06 H new ATOM 0 HH22 ARG A 49 5.708 -13.941 -0.672 1.00 2.06 H new ATOM 733 N GLN A 50 3.330 -8.164 -1.632 1.00 0.29 N ATOM 734 CA GLN A 50 2.975 -7.173 -2.633 1.00 0.25 C ATOM 735 C GLN A 50 1.501 -7.296 -2.999 1.00 0.23 C ATOM 736 O GLN A 50 1.033 -8.367 -3.388 1.00 0.38 O ATOM 737 CB GLN A 50 3.845 -7.332 -3.882 1.00 0.36 C ATOM 738 CG GLN A 50 5.328 -7.044 -3.660 1.00 0.44 C ATOM 739 CD GLN A 50 6.155 -7.264 -4.913 1.00 0.65 C ATOM 740 OE1 GLN A 50 5.692 -8.156 -5.769 1.00 1.43 O flip ATOM 741 NE2 GLN A 50 7.189 -6.628 -5.116 1.00 1.40 N flip ATOM 0 H GLN A 50 3.501 -9.099 -2.002 1.00 0.29 H new ATOM 0 HA GLN A 50 3.152 -6.183 -2.213 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.737 -8.350 -4.257 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.470 -6.665 -4.658 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.449 -6.014 -3.325 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.704 -7.685 -2.863 1.00 0.44 H new ATOM 0 HE21 GLN A 50 7.512 -5.947 -4.429 1.00 1.40 H new ATOM 0 HE22 GLN A 50 7.722 -6.781 -5.972 1.00 1.40 H new ATOM 748 N GLY A 51 0.770 -6.199 -2.877 1.00 0.15 N ATOM 749 CA GLY A 51 -0.644 -6.219 -3.180 1.00 0.17 C ATOM 750 C GLY A 51 -1.197 -4.831 -3.385 1.00 0.18 C ATOM 751 O GLY A 51 -0.518 -3.846 -3.113 1.00 0.30 O ATOM 0 H GLY A 51 1.132 -5.295 -2.573 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -0.814 -6.813 -4.078 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.182 -6.707 -2.368 1.00 0.17 H new ATOM 755 N PHE A 52 -2.415 -4.753 -3.877 1.00 0.12 N ATOM 756 CA PHE A 52 -3.064 -3.475 -4.116 1.00 0.12 C ATOM 757 C PHE A 52 -3.800 -2.989 -2.881 1.00 0.12 C ATOM 758 O PHE A 52 -4.368 -3.785 -2.126 1.00 0.11 O ATOM 759 CB PHE A 52 -4.043 -3.586 -5.283 1.00 0.12 C ATOM 760 CG PHE A 52 -3.387 -3.654 -6.632 1.00 0.12 C ATOM 761 CD1 PHE A 52 -2.973 -4.873 -7.150 1.00 0.16 C ATOM 762 CD2 PHE A 52 -3.179 -2.507 -7.378 1.00 0.13 C ATOM 763 CE1 PHE A 52 -2.367 -4.943 -8.389 1.00 0.17 C ATOM 764 CE2 PHE A 52 -2.572 -2.570 -8.618 1.00 0.14 C ATOM 765 CZ PHE A 52 -2.177 -3.775 -9.131 1.00 0.15 C ATOM 0 H PHE A 52 -2.982 -5.565 -4.122 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.286 -2.752 -4.361 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.657 -4.476 -5.144 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.716 -2.729 -5.261 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.126 -5.776 -6.578 1.00 0.16 H new ATOM 0 HD2 PHE A 52 -3.495 -1.551 -6.986 1.00 0.13 H new ATOM 0 HE1 PHE A 52 -2.042 -5.895 -8.782 1.00 0.17 H new ATOM 0 HE2 PHE A 52 -2.409 -1.665 -9.184 1.00 0.14 H new ATOM 0 HZ PHE A 52 -1.719 -3.823 -10.108 1.00 0.15 H new ATOM 774 N VAL A 53 -3.752 -1.685 -2.672 1.00 0.13 N ATOM 775 CA VAL A 53 -4.527 -1.032 -1.632 1.00 0.15 C ATOM 776 C VAL A 53 -5.166 0.236 -2.193 1.00 0.14 C ATOM 777 O VAL A 53 -4.733 0.753 -3.223 1.00 0.13 O ATOM 778 CB VAL A 53 -3.665 -0.659 -0.403 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.016 -1.890 0.207 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.618 0.377 -0.775 1.00 0.16 C ATOM 0 H VAL A 53 -3.173 -1.048 -3.220 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.290 -1.738 -1.304 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.324 -0.224 0.349 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.417 -1.596 1.069 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -3.789 -2.590 0.524 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.376 -2.369 -0.534 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.023 0.625 0.104 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -1.968 -0.026 -1.552 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.111 1.276 -1.145 1.00 0.16 H new ATOM 790 N PRO A 54 -6.218 0.736 -1.541 1.00 0.15 N ATOM 791 CA PRO A 54 -6.875 1.979 -1.941 1.00 0.13 C ATOM 792 C PRO A 54 -5.942 3.179 -1.830 1.00 0.12 C ATOM 793 O PRO A 54 -5.351 3.420 -0.778 1.00 0.12 O ATOM 794 CB PRO A 54 -8.022 2.119 -0.941 1.00 0.14 C ATOM 795 CG PRO A 54 -8.225 0.752 -0.393 1.00 0.18 C ATOM 796 CD PRO A 54 -6.865 0.126 -0.376 1.00 0.19 C ATOM 0 HA PRO A 54 -7.198 1.949 -2.982 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.773 2.828 -0.151 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -8.926 2.488 -1.426 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.653 0.790 0.609 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -8.914 0.178 -1.013 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.329 0.346 0.547 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -6.917 -0.959 -0.463 1.00 0.19 H new ATOM 801 N ALA A 55 -5.823 3.931 -2.913 1.00 0.13 N ATOM 802 CA ALA A 55 -4.975 5.117 -2.939 1.00 0.13 C ATOM 803 C ALA A 55 -5.463 6.160 -1.941 1.00 0.14 C ATOM 804 O ALA A 55 -4.681 6.948 -1.411 1.00 0.18 O ATOM 805 CB ALA A 55 -4.950 5.708 -4.335 1.00 0.15 C ATOM 0 H ALA A 55 -6.305 3.741 -3.791 1.00 0.13 H new ATOM 0 HA ALA A 55 -3.965 4.819 -2.656 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.314 6.593 -4.344 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.556 4.971 -5.035 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -5.962 5.985 -4.631 1.00 0.15 H new ATOM 811 N ALA A 56 -6.763 6.145 -1.676 1.00 0.12 N ATOM 812 CA ALA A 56 -7.371 7.096 -0.756 1.00 0.13 C ATOM 813 C ALA A 56 -7.089 6.721 0.698 1.00 0.13 C ATOM 814 O ALA A 56 -7.462 7.443 1.620 1.00 0.20 O ATOM 815 CB ALA A 56 -8.867 7.169 -1.003 1.00 0.16 C ATOM 0 H ALA A 56 -7.419 5.481 -2.088 1.00 0.12 H new ATOM 0 HA ALA A 56 -6.929 8.076 -0.937 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.316 7.882 -0.311 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.051 7.492 -2.028 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.310 6.185 -0.848 1.00 0.16 H new ATOM 821 N TYR A 57 -6.430 5.588 0.898 1.00 0.10 N ATOM 822 CA TYR A 57 -6.118 5.109 2.241 1.00 0.10 C ATOM 823 C TYR A 57 -4.647 5.293 2.553 1.00 0.12 C ATOM 824 O TYR A 57 -4.178 4.913 3.624 1.00 0.15 O ATOM 825 CB TYR A 57 -6.466 3.626 2.382 1.00 0.10 C ATOM 826 CG TYR A 57 -7.939 3.334 2.553 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.874 3.819 1.649 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.392 2.558 3.614 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.216 3.542 1.793 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.733 2.272 3.761 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.642 2.768 2.847 1.00 0.17 C ATOM 832 OH TYR A 57 -11.980 2.484 2.978 1.00 0.22 O ATOM 0 H TYR A 57 -6.100 4.981 0.147 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.714 5.694 2.941 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.105 3.097 1.500 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.928 3.221 3.239 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.544 4.424 0.818 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.684 2.174 4.333 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -10.930 3.931 1.082 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -10.071 1.663 4.587 1.00 0.15 H new ATOM 0 HH TYR A 57 -12.120 1.926 3.772 1.00 0.22 H new ATOM 841 N VAL A 58 -3.924 5.877 1.618 1.00 0.15 N ATOM 842 CA VAL A 58 -2.482 5.943 1.718 1.00 0.17 C ATOM 843 C VAL A 58 -1.980 7.363 1.434 1.00 0.23 C ATOM 844 O VAL A 58 -2.602 8.110 0.678 1.00 0.30 O ATOM 845 CB VAL A 58 -1.849 4.903 0.762 1.00 0.19 C ATOM 846 CG1 VAL A 58 -0.994 5.548 -0.318 1.00 0.26 C ATOM 847 CG2 VAL A 58 -1.051 3.877 1.548 1.00 0.19 C ATOM 0 H VAL A 58 -4.312 6.312 0.781 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.178 5.699 2.736 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.667 4.396 0.250 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.574 4.774 -0.960 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.609 6.221 -0.915 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.185 6.112 0.147 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.613 3.153 0.861 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.257 4.379 2.101 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.710 3.361 2.247 1.00 0.19 H new ATOM 857 N LYS A 59 -0.873 7.735 2.068 1.00 0.23 N ATOM 858 CA LYS A 59 -0.320 9.081 1.933 1.00 0.29 C ATOM 859 C LYS A 59 1.177 9.034 1.648 1.00 0.22 C ATOM 860 O LYS A 59 1.908 8.300 2.304 1.00 0.19 O ATOM 861 CB LYS A 59 -0.550 9.869 3.219 1.00 0.40 C ATOM 862 CG LYS A 59 0.001 11.285 3.182 1.00 0.59 C ATOM 863 CD LYS A 59 0.208 11.831 4.582 1.00 0.75 C ATOM 864 CE LYS A 59 1.344 11.114 5.303 1.00 0.83 C ATOM 865 NZ LYS A 59 1.567 11.666 6.667 1.00 1.14 N ATOM 0 H LYS A 59 -0.338 7.122 2.683 1.00 0.23 H new ATOM 0 HA LYS A 59 -0.825 9.567 1.098 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.620 9.912 3.421 1.00 0.40 H new ATOM 0 HB3 LYS A 59 -0.090 9.333 4.049 1.00 0.40 H new ATOM 0 HG2 LYS A 59 0.947 11.296 2.641 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -0.686 11.931 2.635 1.00 0.59 H new ATOM 0 HD2 LYS A 59 0.426 12.898 4.528 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -0.713 11.723 5.155 1.00 0.75 H new ATOM 0 HE2 LYS A 59 1.116 10.051 5.374 1.00 0.83 H new ATOM 0 HE3 LYS A 59 2.260 11.205 4.719 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 2.347 11.153 7.126 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 1.809 12.675 6.598 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 0.701 11.556 7.232 1.00 1.14 H new ATOM 875 N LYS A 60 1.618 9.827 0.681 1.00 0.29 N ATOM 876 CA LYS A 60 3.037 9.953 0.359 1.00 0.28 C ATOM 877 C LYS A 60 3.842 10.416 1.573 1.00 0.28 C ATOM 878 O LYS A 60 3.567 11.472 2.143 1.00 0.32 O ATOM 879 CB LYS A 60 3.226 10.947 -0.786 1.00 0.35 C ATOM 880 CG LYS A 60 2.501 10.543 -2.056 1.00 0.65 C ATOM 881 CD LYS A 60 3.132 9.320 -2.695 1.00 0.52 C ATOM 882 CE LYS A 60 4.039 9.705 -3.861 1.00 1.02 C ATOM 883 NZ LYS A 60 5.251 10.451 -3.420 1.00 1.62 N ATOM 0 H LYS A 60 1.007 10.400 0.099 1.00 0.29 H new ATOM 0 HA LYS A 60 3.401 8.971 0.058 1.00 0.28 H new ATOM 0 HB2 LYS A 60 2.871 11.928 -0.469 1.00 0.35 H new ATOM 0 HB3 LYS A 60 4.290 11.047 -0.999 1.00 0.35 H new ATOM 0 HG2 LYS A 60 1.455 10.337 -1.829 1.00 0.65 H new ATOM 0 HG3 LYS A 60 2.516 11.372 -2.763 1.00 0.65 H new ATOM 0 HD2 LYS A 60 3.709 8.774 -1.948 1.00 0.52 H new ATOM 0 HD3 LYS A 60 2.350 8.647 -3.047 1.00 0.52 H new ATOM 0 HE2 LYS A 60 4.345 8.804 -4.392 1.00 1.02 H new ATOM 0 HE3 LYS A 60 3.477 10.316 -4.567 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 5.833 10.689 -4.249 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 4.963 11.326 -2.936 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 5.804 9.860 -2.767 1.00 1.62 H new ATOM 893 N LEU A 61 4.819 9.613 1.976 1.00 0.32 N ATOM 894 CA LEU A 61 5.712 9.986 3.069 1.00 0.41 C ATOM 895 C LEU A 61 6.950 10.692 2.538 1.00 0.65 C ATOM 896 O LEU A 61 7.658 11.371 3.281 1.00 0.95 O ATOM 897 CB LEU A 61 6.134 8.754 3.870 1.00 0.39 C ATOM 898 CG LEU A 61 5.016 8.035 4.624 1.00 0.37 C ATOM 899 CD1 LEU A 61 5.515 6.709 5.155 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.491 8.881 5.772 1.00 0.46 C ATOM 0 H LEU A 61 5.014 8.701 1.564 1.00 0.32 H new ATOM 0 HA LEU A 61 5.167 10.667 3.723 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.602 8.044 3.188 1.00 0.39 H new ATOM 0 HB3 LEU A 61 6.896 9.055 4.589 1.00 0.39 H new ATOM 0 HG LEU A 61 4.198 7.863 3.924 1.00 0.37 H new ATOM 0 HD11 LEU A 61 4.710 6.205 5.690 1.00 0.50 H new ATOM 0 HD12 LEU A 61 5.844 6.085 4.324 1.00 0.50 H new ATOM 0 HD13 LEU A 61 6.351 6.880 5.834 1.00 0.50 H new ATOM 0 HD21 LEU A 61 3.697 8.341 6.288 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.301 9.090 6.471 1.00 0.46 H new ATOM 0 HD23 LEU A 61 4.098 9.820 5.382 1.00 0.46 H new ATOM 911 N ASP A 62 7.212 10.520 1.255 1.00 0.65 N ATOM 912 CA ASP A 62 8.358 11.142 0.621 1.00 0.91 C ATOM 913 C ASP A 62 7.894 12.231 -0.325 1.00 1.30 C ATOM 914 O ASP A 62 8.541 13.295 -0.378 1.00 1.77 O ATOM 915 CB ASP A 62 9.193 10.107 -0.132 1.00 1.59 C ATOM 916 CG ASP A 62 10.388 10.732 -0.825 1.00 2.26 C ATOM 917 OD1 ASP A 62 11.358 11.101 -0.132 1.00 2.89 O ATOM 918 OD2 ASP A 62 10.363 10.857 -2.067 1.00 2.71 O ATOM 919 OXT ASP A 62 6.854 12.034 -0.982 1.00 2.09 O ATOM 0 H ASP A 62 6.642 9.951 0.629 1.00 0.65 H new ATOM 0 HA ASP A 62 8.985 11.584 1.396 1.00 0.91 H new ATOM 0 HB2 ASP A 62 9.538 9.343 0.565 1.00 1.59 H new ATOM 0 HB3 ASP A 62 8.568 9.605 -0.871 1.00 1.59 H new