USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 491 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: B 17 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: B 21 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 37:sc= 1.69 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 30:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0429 X(o=-0.043,f=-0.25) USER MOD Single : A 19 THR OG1 : rot 160:sc= -0.634 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 27:sc= 0.157 USER MOD Single : A 37 LYS NZ :NH3+ -157:sc= 0.0458 (180deg=-0.856) USER MOD Single : A 42 MET CE :methyl 157:sc= -2.4 (180deg=-4.9!) USER MOD Single : A 46 ASN : amide:sc=-0.00605 K(o=-0.0061,f=-0.95) USER MOD Single : B 5 THR OG1 : rot 84:sc= 1.23 USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 12 TYR OH : rot 130:sc= 0 USER MOD Single : B 16 SER OG : rot 180:sc= 0.038 USER MOD Single : B 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 19 THR OG1 : rot -160:sc= -0.373 USER MOD Single : B 37 LYS NZ :NH3+ 136:sc= 1.28 (180deg=0.0337) USER MOD Single : B 42 MET CE :methyl 156:sc= -1.71 (180deg=-4.11!) USER MOD ----------------------------------------------------------------- ATOM 72 N THR A 5 -7.172 -0.418 -10.998 1.00 3.14 N ATOM 73 CA THR A 5 -7.017 -0.168 -9.590 1.00 3.01 C ATOM 74 C THR A 5 -8.404 -0.232 -9.002 1.00 2.85 C ATOM 75 O THR A 5 -9.379 -0.096 -9.743 1.00 2.89 O ATOM 76 CB THR A 5 -6.398 1.215 -9.331 1.00 3.29 C ATOM 77 OG1 THR A 5 -5.882 1.763 -10.553 1.00 3.55 O ATOM 78 CG2 THR A 5 -5.283 1.113 -8.315 1.00 3.52 C ATOM 0 HA THR A 5 -6.347 -0.900 -9.139 1.00 3.01 H new ATOM 0 HB THR A 5 -7.176 1.871 -8.941 1.00 3.29 H new ATOM 0 HG1 THR A 5 -6.473 1.519 -11.296 1.00 3.55 H new ATOM 0 HG21 THR A 5 -4.856 2.101 -8.143 1.00 3.52 H new ATOM 0 HG22 THR A 5 -5.679 0.721 -7.378 1.00 3.52 H new ATOM 0 HG23 THR A 5 -4.509 0.443 -8.690 1.00 3.52 H new ATOM 86 N LEU A 6 -8.535 -0.449 -7.712 1.00 2.72 N ATOM 87 CA LEU A 6 -9.870 -0.524 -7.138 1.00 2.62 C ATOM 88 C LEU A 6 -10.667 0.761 -7.388 1.00 2.85 C ATOM 89 O LEU A 6 -11.896 0.749 -7.410 1.00 2.79 O ATOM 90 CB LEU A 6 -9.801 -0.861 -5.663 1.00 2.55 C ATOM 91 CG LEU A 6 -10.304 -2.250 -5.318 1.00 2.31 C ATOM 92 CD1 LEU A 6 -10.367 -2.433 -3.811 1.00 2.37 C ATOM 93 CD2 LEU A 6 -11.666 -2.492 -5.952 1.00 2.25 C ATOM 0 H LEU A 6 -7.765 -0.574 -7.055 1.00 2.72 H new ATOM 0 HA LEU A 6 -10.405 -1.330 -7.641 1.00 2.62 H new ATOM 0 HB2 LEU A 6 -8.768 -0.767 -5.328 1.00 2.55 H new ATOM 0 HB3 LEU A 6 -10.384 -0.127 -5.106 1.00 2.55 H new ATOM 0 HG LEU A 6 -9.606 -2.984 -5.719 1.00 2.31 H new ATOM 0 HD11 LEU A 6 -10.730 -3.435 -3.581 1.00 2.37 H new ATOM 0 HD12 LEU A 6 -9.372 -2.301 -3.387 1.00 2.37 H new ATOM 0 HD13 LEU A 6 -11.045 -1.694 -3.383 1.00 2.37 H new ATOM 0 HD21 LEU A 6 -12.014 -3.493 -5.696 1.00 2.25 H new ATOM 0 HD22 LEU A 6 -12.377 -1.754 -5.580 1.00 2.25 H new ATOM 0 HD23 LEU A 6 -11.584 -2.403 -7.035 1.00 2.25 H new ATOM 105 N TYR A 7 -9.949 1.858 -7.595 1.00 3.13 N ATOM 106 CA TYR A 7 -10.562 3.161 -7.887 1.00 3.41 C ATOM 107 C TYR A 7 -11.304 3.118 -9.225 1.00 3.42 C ATOM 108 O TYR A 7 -12.361 3.722 -9.398 1.00 3.50 O ATOM 109 CB TYR A 7 -9.494 4.259 -7.972 1.00 3.74 C ATOM 110 CG TYR A 7 -9.048 4.848 -6.651 1.00 3.86 C ATOM 111 CD1 TYR A 7 -9.952 5.433 -5.770 1.00 3.98 C ATOM 112 CD2 TYR A 7 -7.704 4.846 -6.306 1.00 3.89 C ATOM 113 CE1 TYR A 7 -9.524 5.992 -4.581 1.00 4.16 C ATOM 114 CE2 TYR A 7 -7.270 5.407 -5.123 1.00 4.04 C ATOM 115 CZ TYR A 7 -8.182 5.978 -4.263 1.00 4.20 C ATOM 116 OH TYR A 7 -7.751 6.543 -3.086 1.00 4.39 O ATOM 0 H TYR A 7 -8.930 1.877 -7.567 1.00 3.13 H new ATOM 0 HA TYR A 7 -11.258 3.382 -7.078 1.00 3.41 H new ATOM 0 HB2 TYR A 7 -8.620 3.851 -8.480 1.00 3.74 H new ATOM 0 HB3 TYR A 7 -9.878 5.065 -8.597 1.00 3.74 H new ATOM 0 HD1 TYR A 7 -11.003 5.450 -6.019 1.00 3.98 H new ATOM 0 HD2 TYR A 7 -6.985 4.397 -6.976 1.00 3.89 H new ATOM 0 HE1 TYR A 7 -10.237 6.438 -3.904 1.00 4.16 H new ATOM 0 HE2 TYR A 7 -6.220 5.399 -4.872 1.00 4.04 H new ATOM 0 HH TYR A 7 -6.778 6.448 -3.014 1.00 4.39 H new ATOM 126 N ASP A 8 -10.723 2.369 -10.151 1.00 3.37 N ATOM 127 CA ASP A 8 -11.225 2.218 -11.513 1.00 3.45 C ATOM 128 C ASP A 8 -12.553 1.500 -11.508 1.00 3.21 C ATOM 129 O ASP A 8 -13.508 1.927 -12.157 1.00 3.31 O ATOM 130 CB ASP A 8 -10.215 1.430 -12.362 1.00 3.49 C ATOM 131 CG ASP A 8 -8.994 2.229 -12.769 1.00 3.79 C ATOM 132 OD1 ASP A 8 -9.057 2.965 -13.778 1.00 4.13 O ATOM 133 OD2 ASP A 8 -7.943 2.087 -12.109 1.00 3.72 O ATOM 0 H ASP A 8 -9.871 1.837 -9.975 1.00 3.37 H new ATOM 0 HA ASP A 8 -11.361 3.210 -11.944 1.00 3.45 H new ATOM 0 HB2 ASP A 8 -9.892 0.553 -11.802 1.00 3.49 H new ATOM 0 HB3 ASP A 8 -10.715 1.068 -13.260 1.00 3.49 H new ATOM 138 N VAL A 9 -12.611 0.414 -10.754 1.00 2.91 N ATOM 139 CA VAL A 9 -13.809 -0.381 -10.669 1.00 2.70 C ATOM 140 C VAL A 9 -14.882 0.406 -9.961 1.00 2.72 C ATOM 141 O VAL A 9 -16.037 0.406 -10.356 1.00 2.70 O ATOM 142 CB VAL A 9 -13.542 -1.690 -9.915 1.00 2.43 C ATOM 143 CG1 VAL A 9 -14.817 -2.474 -9.740 1.00 2.28 C ATOM 144 CG2 VAL A 9 -12.506 -2.522 -10.644 1.00 2.45 C ATOM 0 H VAL A 9 -11.834 0.068 -10.192 1.00 2.91 H new ATOM 0 HA VAL A 9 -14.138 -0.628 -11.678 1.00 2.70 H new ATOM 0 HB VAL A 9 -13.154 -1.441 -8.927 1.00 2.43 H new ATOM 0 HG11 VAL A 9 -14.605 -3.398 -9.203 1.00 2.28 H new ATOM 0 HG12 VAL A 9 -15.534 -1.881 -9.172 1.00 2.28 H new ATOM 0 HG13 VAL A 9 -15.236 -2.711 -10.718 1.00 2.28 H new ATOM 0 HG21 VAL A 9 -12.330 -3.447 -10.094 1.00 2.45 H new ATOM 0 HG22 VAL A 9 -12.868 -2.758 -11.645 1.00 2.45 H new ATOM 0 HG23 VAL A 9 -11.575 -1.960 -10.718 1.00 2.45 H new ATOM 154 N ALA A 10 -14.463 1.092 -8.920 1.00 2.80 N ATOM 155 CA ALA A 10 -15.359 1.906 -8.114 1.00 2.91 C ATOM 156 C ALA A 10 -16.061 2.958 -8.959 1.00 3.14 C ATOM 157 O ALA A 10 -17.283 3.114 -8.892 1.00 3.12 O ATOM 158 CB ALA A 10 -14.563 2.548 -6.996 1.00 3.09 C ATOM 0 H ALA A 10 -13.493 1.104 -8.605 1.00 2.80 H new ATOM 0 HA ALA A 10 -16.136 1.271 -7.689 1.00 2.91 H new ATOM 0 HB1 ALA A 10 -15.224 3.161 -6.384 1.00 3.09 H new ATOM 0 HB2 ALA A 10 -14.113 1.772 -6.377 1.00 3.09 H new ATOM 0 HB3 ALA A 10 -13.778 3.174 -7.421 1.00 3.09 H new ATOM 164 N GLU A 11 -15.293 3.638 -9.789 1.00 3.37 N ATOM 165 CA GLU A 11 -15.837 4.684 -10.643 1.00 3.64 C ATOM 166 C GLU A 11 -16.745 4.068 -11.692 1.00 3.52 C ATOM 167 O GLU A 11 -17.881 4.501 -11.888 1.00 3.57 O ATOM 168 CB GLU A 11 -14.706 5.477 -11.311 1.00 3.95 C ATOM 169 CG GLU A 11 -14.789 6.982 -11.096 1.00 4.31 C ATOM 170 CD GLU A 11 -15.722 7.672 -12.074 1.00 4.89 C ATOM 171 OE1 GLU A 11 -15.361 7.787 -13.265 1.00 5.24 O ATOM 172 OE2 GLU A 11 -16.826 8.093 -11.659 1.00 5.23 O ATOM 0 H GLU A 11 -14.290 3.487 -9.892 1.00 3.37 H new ATOM 0 HA GLU A 11 -16.419 5.373 -10.031 1.00 3.64 H new ATOM 0 HB2 GLU A 11 -13.750 5.119 -10.928 1.00 3.95 H new ATOM 0 HB3 GLU A 11 -14.717 5.273 -12.382 1.00 3.95 H new ATOM 0 HG2 GLU A 11 -15.128 7.180 -10.079 1.00 4.31 H new ATOM 0 HG3 GLU A 11 -13.792 7.412 -11.189 1.00 4.31 H new ATOM 179 N TYR A 12 -16.225 3.049 -12.358 1.00 3.40 N ATOM 180 CA TYR A 12 -16.957 2.344 -13.394 1.00 3.35 C ATOM 181 C TYR A 12 -18.226 1.693 -12.845 1.00 3.08 C ATOM 182 O TYR A 12 -19.207 1.526 -13.575 1.00 3.11 O ATOM 183 CB TYR A 12 -16.064 1.271 -14.015 1.00 3.31 C ATOM 184 CG TYR A 12 -16.693 0.562 -15.188 1.00 3.39 C ATOM 185 CD1 TYR A 12 -17.044 1.244 -16.345 1.00 3.70 C ATOM 186 CD2 TYR A 12 -16.936 -0.796 -15.130 1.00 3.19 C ATOM 187 CE1 TYR A 12 -17.625 0.583 -17.411 1.00 3.82 C ATOM 188 CE2 TYR A 12 -17.513 -1.465 -16.180 1.00 3.34 C ATOM 189 CZ TYR A 12 -17.860 -0.774 -17.323 1.00 3.64 C ATOM 190 OH TYR A 12 -18.444 -1.438 -18.377 1.00 3.82 O ATOM 0 H TYR A 12 -15.285 2.689 -12.195 1.00 3.40 H new ATOM 0 HA TYR A 12 -17.250 3.073 -14.150 1.00 3.35 H new ATOM 0 HB2 TYR A 12 -15.130 1.731 -14.338 1.00 3.31 H new ATOM 0 HB3 TYR A 12 -15.810 0.536 -13.251 1.00 3.31 H new ATOM 0 HD1 TYR A 12 -16.861 2.306 -16.413 1.00 3.70 H new ATOM 0 HD2 TYR A 12 -16.666 -1.343 -14.239 1.00 3.19 H new ATOM 0 HE1 TYR A 12 -17.893 1.125 -18.306 1.00 3.82 H new ATOM 0 HE2 TYR A 12 -17.695 -2.527 -16.112 1.00 3.34 H new ATOM 0 HH TYR A 12 -18.204 -0.994 -19.217 1.00 3.82 H new ATOM 200 N ALA A 13 -18.221 1.342 -11.562 1.00 2.87 N ATOM 201 CA ALA A 13 -19.374 0.694 -10.960 1.00 2.66 C ATOM 202 C ALA A 13 -20.384 1.742 -10.528 1.00 2.78 C ATOM 203 O ALA A 13 -21.588 1.500 -10.492 1.00 2.70 O ATOM 204 CB ALA A 13 -18.937 -0.119 -9.764 1.00 2.47 C ATOM 0 H ALA A 13 -17.437 1.495 -10.927 1.00 2.87 H new ATOM 0 HA ALA A 13 -19.836 0.032 -11.693 1.00 2.66 H new ATOM 0 HB1 ALA A 13 -19.805 -0.603 -9.316 1.00 2.47 H new ATOM 0 HB2 ALA A 13 -18.222 -0.878 -10.082 1.00 2.47 H new ATOM 0 HB3 ALA A 13 -18.468 0.537 -9.030 1.00 2.47 H new ATOM 210 N GLY A 14 -19.869 2.917 -10.212 1.00 3.02 N ATOM 211 CA GLY A 14 -20.704 4.016 -9.801 1.00 3.22 C ATOM 212 C GLY A 14 -20.906 3.997 -8.316 1.00 3.21 C ATOM 213 O GLY A 14 -21.995 4.273 -7.811 1.00 3.28 O ATOM 0 H GLY A 14 -18.871 3.128 -10.234 1.00 3.02 H new ATOM 0 HA2 GLY A 14 -20.246 4.959 -10.099 1.00 3.22 H new ATOM 0 HA3 GLY A 14 -21.668 3.956 -10.306 1.00 3.22 H new ATOM 217 N VAL A 15 -19.852 3.606 -7.629 1.00 3.16 N ATOM 218 CA VAL A 15 -19.860 3.497 -6.181 1.00 3.22 C ATOM 219 C VAL A 15 -18.551 3.976 -5.604 1.00 3.39 C ATOM 220 O VAL A 15 -17.514 3.851 -6.248 1.00 3.33 O ATOM 221 CB VAL A 15 -20.117 2.059 -5.745 1.00 2.96 C ATOM 222 CG1 VAL A 15 -21.590 1.764 -5.808 1.00 2.89 C ATOM 223 CG2 VAL A 15 -19.366 1.120 -6.648 1.00 2.72 C ATOM 0 H VAL A 15 -18.962 3.354 -8.059 1.00 3.16 H new ATOM 0 HA VAL A 15 -20.666 4.127 -5.805 1.00 3.22 H new ATOM 0 HB VAL A 15 -19.773 1.924 -4.720 1.00 2.96 H new ATOM 0 HG11 VAL A 15 -21.769 0.735 -5.496 1.00 2.89 H new ATOM 0 HG12 VAL A 15 -22.126 2.443 -5.145 1.00 2.89 H new ATOM 0 HG13 VAL A 15 -21.945 1.900 -6.830 1.00 2.89 H new ATOM 0 HG21 VAL A 15 -19.549 0.092 -6.337 1.00 2.72 H new ATOM 0 HG22 VAL A 15 -19.705 1.254 -7.675 1.00 2.72 H new ATOM 0 HG23 VAL A 15 -18.299 1.333 -6.587 1.00 2.72 H new ATOM 233 N SER A 16 -18.590 4.562 -4.421 1.00 3.63 N ATOM 234 CA SER A 16 -17.370 5.048 -3.811 1.00 3.82 C ATOM 235 C SER A 16 -16.353 3.926 -3.694 1.00 3.58 C ATOM 236 O SER A 16 -16.699 2.751 -3.562 1.00 3.34 O ATOM 237 CB SER A 16 -17.636 5.669 -2.447 1.00 4.13 C ATOM 238 OG SER A 16 -18.611 6.691 -2.539 1.00 4.34 O ATOM 0 H SER A 16 -19.438 4.710 -3.873 1.00 3.63 H new ATOM 0 HA SER A 16 -16.964 5.827 -4.456 1.00 3.82 H new ATOM 0 HB2 SER A 16 -17.974 4.900 -1.752 1.00 4.13 H new ATOM 0 HB3 SER A 16 -16.710 6.079 -2.043 1.00 4.13 H new ATOM 0 HG SER A 16 -18.767 7.075 -1.651 1.00 4.34 H new ATOM 244 N TYR A 17 -15.107 4.318 -3.755 1.00 3.68 N ATOM 245 CA TYR A 17 -13.987 3.399 -3.674 1.00 3.49 C ATOM 246 C TYR A 17 -14.082 2.505 -2.447 1.00 3.42 C ATOM 247 O TYR A 17 -13.982 1.283 -2.543 1.00 3.16 O ATOM 248 CB TYR A 17 -12.718 4.220 -3.607 1.00 3.71 C ATOM 249 CG TYR A 17 -11.511 3.388 -3.368 1.00 3.56 C ATOM 250 CD1 TYR A 17 -11.009 2.598 -4.377 1.00 3.31 C ATOM 251 CD2 TYR A 17 -10.873 3.389 -2.139 1.00 3.69 C ATOM 252 CE1 TYR A 17 -9.906 1.830 -4.181 1.00 3.18 C ATOM 253 CE2 TYR A 17 -9.758 2.612 -1.929 1.00 3.55 C ATOM 254 CZ TYR A 17 -9.277 1.834 -2.958 1.00 3.28 C ATOM 255 OH TYR A 17 -8.169 1.058 -2.768 1.00 3.16 O ATOM 0 H TYR A 17 -14.832 5.294 -3.864 1.00 3.68 H new ATOM 0 HA TYR A 17 -13.992 2.751 -4.550 1.00 3.49 H new ATOM 0 HB2 TYR A 17 -12.596 4.771 -4.540 1.00 3.71 H new ATOM 0 HB3 TYR A 17 -12.809 4.959 -2.811 1.00 3.71 H new ATOM 0 HD1 TYR A 17 -11.500 2.589 -5.339 1.00 3.31 H new ATOM 0 HD2 TYR A 17 -11.254 4.005 -1.338 1.00 3.69 H new ATOM 0 HE1 TYR A 17 -9.524 1.217 -4.984 1.00 3.18 H new ATOM 0 HE2 TYR A 17 -9.265 2.612 -0.968 1.00 3.55 H new ATOM 0 HH TYR A 17 -7.842 1.173 -1.851 1.00 3.16 H new ATOM 265 N GLN A 18 -14.299 3.132 -1.305 1.00 3.70 N ATOM 266 CA GLN A 18 -14.404 2.426 -0.034 1.00 3.76 C ATOM 267 C GLN A 18 -15.582 1.443 -0.025 1.00 3.60 C ATOM 268 O GLN A 18 -15.600 0.493 0.758 1.00 3.59 O ATOM 269 CB GLN A 18 -14.541 3.438 1.100 1.00 4.16 C ATOM 270 CG GLN A 18 -13.436 3.349 2.140 1.00 4.57 C ATOM 271 CD GLN A 18 -12.069 3.685 1.569 1.00 5.01 C ATOM 272 OE1 GLN A 18 -11.341 2.808 1.113 1.00 5.50 O ATOM 273 NE2 GLN A 18 -11.717 4.961 1.584 1.00 5.22 N ATOM 0 H GLN A 18 -14.408 4.143 -1.229 1.00 3.70 H new ATOM 0 HA GLN A 18 -13.496 1.840 0.108 1.00 3.76 H new ATOM 0 HB2 GLN A 18 -14.550 4.443 0.678 1.00 4.16 H new ATOM 0 HB3 GLN A 18 -15.502 3.290 1.592 1.00 4.16 H new ATOM 0 HG2 GLN A 18 -13.660 4.029 2.962 1.00 4.57 H new ATOM 0 HG3 GLN A 18 -13.414 2.342 2.557 1.00 4.57 H new ATOM 0 HE21 GLN A 18 -12.350 5.660 1.972 1.00 5.22 H new ATOM 0 HE22 GLN A 18 -10.812 5.245 1.208 1.00 5.22 H new ATOM 282 N THR A 19 -16.556 1.671 -0.900 1.00 3.52 N ATOM 283 CA THR A 19 -17.716 0.806 -0.996 1.00 3.39 C ATOM 284 C THR A 19 -17.328 -0.542 -1.582 1.00 3.07 C ATOM 285 O THR A 19 -17.434 -1.570 -0.918 1.00 3.08 O ATOM 286 CB THR A 19 -18.799 1.465 -1.875 1.00 3.36 C ATOM 287 OG1 THR A 19 -18.950 2.833 -1.483 1.00 3.65 O ATOM 288 CG2 THR A 19 -20.127 0.745 -1.756 1.00 3.31 C ATOM 0 H THR A 19 -16.560 2.453 -1.554 1.00 3.52 H new ATOM 0 HA THR A 19 -18.114 0.652 0.007 1.00 3.39 H new ATOM 0 HB THR A 19 -18.483 1.404 -2.916 1.00 3.36 H new ATOM 0 HG1 THR A 19 -19.375 3.336 -2.209 1.00 3.65 H new ATOM 0 HG21 THR A 19 -20.866 1.237 -2.389 1.00 3.31 H new ATOM 0 HG22 THR A 19 -20.009 -0.291 -2.074 1.00 3.31 H new ATOM 0 HG23 THR A 19 -20.463 0.770 -0.719 1.00 3.31 H new ATOM 296 N VAL A 20 -16.838 -0.522 -2.814 1.00 2.85 N ATOM 297 CA VAL A 20 -16.444 -1.737 -3.502 1.00 2.58 C ATOM 298 C VAL A 20 -15.200 -2.364 -2.879 1.00 2.57 C ATOM 299 O VAL A 20 -15.022 -3.580 -2.932 1.00 2.46 O ATOM 300 CB VAL A 20 -16.290 -1.513 -5.027 1.00 2.42 C ATOM 301 CG1 VAL A 20 -16.631 -0.086 -5.405 1.00 2.61 C ATOM 302 CG2 VAL A 20 -14.914 -1.855 -5.556 1.00 2.31 C ATOM 0 H VAL A 20 -16.704 0.330 -3.358 1.00 2.85 H new ATOM 0 HA VAL A 20 -17.253 -2.456 -3.374 1.00 2.58 H new ATOM 0 HB VAL A 20 -16.995 -2.202 -5.492 1.00 2.42 H new ATOM 0 HG11 VAL A 20 -16.514 0.043 -6.481 1.00 2.61 H new ATOM 0 HG12 VAL A 20 -17.662 0.129 -5.123 1.00 2.61 H new ATOM 0 HG13 VAL A 20 -15.962 0.598 -4.883 1.00 2.61 H new ATOM 0 HG21 VAL A 20 -14.882 -1.673 -6.630 1.00 2.31 H new ATOM 0 HG22 VAL A 20 -14.169 -1.233 -5.060 1.00 2.31 H new ATOM 0 HG23 VAL A 20 -14.699 -2.905 -5.359 1.00 2.31 H new ATOM 312 N SER A 21 -14.342 -1.540 -2.296 1.00 2.73 N ATOM 313 CA SER A 21 -13.144 -2.046 -1.632 1.00 2.74 C ATOM 314 C SER A 21 -13.551 -3.017 -0.525 1.00 2.85 C ATOM 315 O SER A 21 -12.967 -4.096 -0.374 1.00 2.78 O ATOM 316 CB SER A 21 -12.312 -0.894 -1.055 1.00 2.97 C ATOM 317 OG SER A 21 -11.162 -1.377 -0.380 1.00 3.19 O ATOM 0 H SER A 21 -14.449 -0.526 -2.267 1.00 2.73 H new ATOM 0 HA SER A 21 -12.528 -2.569 -2.363 1.00 2.74 H new ATOM 0 HB2 SER A 21 -12.009 -0.223 -1.859 1.00 2.97 H new ATOM 0 HB3 SER A 21 -12.923 -0.311 -0.366 1.00 2.97 H new ATOM 0 HG SER A 21 -10.650 -0.621 -0.024 1.00 3.19 H new ATOM 323 N ARG A 22 -14.587 -2.640 0.220 1.00 3.06 N ATOM 324 CA ARG A 22 -15.101 -3.462 1.299 1.00 3.25 C ATOM 325 C ARG A 22 -15.776 -4.693 0.707 1.00 3.12 C ATOM 326 O ARG A 22 -15.779 -5.769 1.302 1.00 3.25 O ATOM 327 CB ARG A 22 -16.081 -2.639 2.158 1.00 3.54 C ATOM 328 CG ARG A 22 -17.441 -3.288 2.369 1.00 3.73 C ATOM 329 CD ARG A 22 -18.582 -2.359 1.976 1.00 3.83 C ATOM 330 NE ARG A 22 -18.701 -1.207 2.874 1.00 3.92 N ATOM 331 CZ ARG A 22 -19.865 -0.641 3.210 1.00 4.17 C ATOM 332 NH1 ARG A 22 -21.005 -1.122 2.729 1.00 4.31 N ATOM 333 NH2 ARG A 22 -19.888 0.407 4.025 1.00 4.44 N ATOM 0 H ARG A 22 -15.087 -1.761 0.090 1.00 3.06 H new ATOM 0 HA ARG A 22 -14.287 -3.791 1.945 1.00 3.25 H new ATOM 0 HB2 ARG A 22 -15.625 -2.457 3.131 1.00 3.54 H new ATOM 0 HB3 ARG A 22 -16.227 -1.667 1.688 1.00 3.54 H new ATOM 0 HG2 ARG A 22 -17.501 -4.204 1.782 1.00 3.73 H new ATOM 0 HG3 ARG A 22 -17.549 -3.572 3.416 1.00 3.73 H new ATOM 0 HD2 ARG A 22 -18.425 -2.007 0.957 1.00 3.83 H new ATOM 0 HD3 ARG A 22 -19.518 -2.917 1.980 1.00 3.83 H new ATOM 0 HE ARG A 22 -17.845 -0.814 3.266 1.00 3.92 H new ATOM 0 HH11 ARG A 22 -20.995 -1.926 2.101 1.00 4.31 H new ATOM 0 HH12 ARG A 22 -21.891 -0.688 2.987 1.00 4.31 H new ATOM 0 HH21 ARG A 22 -19.016 0.783 4.397 1.00 4.44 H new ATOM 0 HH22 ARG A 22 -20.778 0.836 4.279 1.00 4.44 H new ATOM 347 N VAL A 23 -16.312 -4.509 -0.494 1.00 2.91 N ATOM 348 CA VAL A 23 -17.004 -5.556 -1.218 1.00 2.82 C ATOM 349 C VAL A 23 -16.029 -6.656 -1.609 1.00 2.72 C ATOM 350 O VAL A 23 -16.268 -7.837 -1.362 1.00 2.86 O ATOM 351 CB VAL A 23 -17.675 -4.984 -2.487 1.00 2.62 C ATOM 352 CG1 VAL A 23 -18.241 -6.087 -3.353 1.00 2.56 C ATOM 353 CG2 VAL A 23 -18.762 -3.980 -2.130 1.00 2.76 C ATOM 0 H VAL A 23 -16.275 -3.620 -0.992 1.00 2.91 H new ATOM 0 HA VAL A 23 -17.774 -5.972 -0.567 1.00 2.82 H new ATOM 0 HB VAL A 23 -16.904 -4.465 -3.057 1.00 2.62 H new ATOM 0 HG11 VAL A 23 -18.706 -5.652 -4.238 1.00 2.56 H new ATOM 0 HG12 VAL A 23 -17.438 -6.758 -3.658 1.00 2.56 H new ATOM 0 HG13 VAL A 23 -18.987 -6.646 -2.788 1.00 2.56 H new ATOM 0 HG21 VAL A 23 -19.216 -3.595 -3.043 1.00 2.76 H new ATOM 0 HG22 VAL A 23 -19.525 -4.469 -1.524 1.00 2.76 H new ATOM 0 HG23 VAL A 23 -18.325 -3.156 -1.566 1.00 2.76 H new ATOM 363 N VAL A 24 -14.921 -6.238 -2.198 1.00 2.54 N ATOM 364 CA VAL A 24 -13.877 -7.145 -2.644 1.00 2.46 C ATOM 365 C VAL A 24 -13.230 -7.882 -1.468 1.00 2.68 C ATOM 366 O VAL A 24 -12.579 -8.911 -1.650 1.00 2.72 O ATOM 367 CB VAL A 24 -12.819 -6.371 -3.478 1.00 2.28 C ATOM 368 CG1 VAL A 24 -11.429 -6.423 -2.859 1.00 2.42 C ATOM 369 CG2 VAL A 24 -12.786 -6.889 -4.910 1.00 2.15 C ATOM 0 H VAL A 24 -14.720 -5.255 -2.381 1.00 2.54 H new ATOM 0 HA VAL A 24 -14.333 -7.903 -3.281 1.00 2.46 H new ATOM 0 HB VAL A 24 -13.123 -5.324 -3.482 1.00 2.28 H new ATOM 0 HG11 VAL A 24 -10.731 -5.866 -3.484 1.00 2.42 H new ATOM 0 HG12 VAL A 24 -11.457 -5.980 -1.863 1.00 2.42 H new ATOM 0 HG13 VAL A 24 -11.102 -7.460 -2.786 1.00 2.42 H new ATOM 0 HG21 VAL A 24 -12.040 -6.336 -5.480 1.00 2.15 H new ATOM 0 HG22 VAL A 24 -12.529 -7.948 -4.908 1.00 2.15 H new ATOM 0 HG23 VAL A 24 -13.766 -6.754 -5.368 1.00 2.15 H new ATOM 508 N THR A 34 -25.394 -2.784 -6.083 1.00 2.54 N ATOM 509 CA THR A 34 -24.055 -2.378 -5.735 1.00 2.50 C ATOM 510 C THR A 34 -23.038 -3.493 -5.940 1.00 2.40 C ATOM 511 O THR A 34 -22.029 -3.289 -6.601 1.00 2.28 O ATOM 512 CB THR A 34 -23.993 -1.874 -4.295 1.00 2.73 C ATOM 513 OG1 THR A 34 -24.950 -0.820 -4.136 1.00 2.86 O ATOM 514 CG2 THR A 34 -22.597 -1.372 -3.981 1.00 2.75 C ATOM 0 HA THR A 34 -23.793 -1.564 -6.410 1.00 2.50 H new ATOM 0 HB THR A 34 -24.227 -2.686 -3.606 1.00 2.73 H new ATOM 0 HG1 THR A 34 -25.680 -0.941 -4.779 1.00 2.86 H new ATOM 0 HG21 THR A 34 -22.562 -1.014 -2.952 1.00 2.75 H new ATOM 0 HG22 THR A 34 -21.881 -2.184 -4.108 1.00 2.75 H new ATOM 0 HG23 THR A 34 -22.343 -0.556 -4.658 1.00 2.75 H new ATOM 522 N ARG A 35 -23.308 -4.676 -5.414 1.00 2.51 N ATOM 523 CA ARG A 35 -22.372 -5.778 -5.573 1.00 2.50 C ATOM 524 C ARG A 35 -22.269 -6.156 -7.038 1.00 2.38 C ATOM 525 O ARG A 35 -21.189 -6.433 -7.553 1.00 2.33 O ATOM 526 CB ARG A 35 -22.819 -6.995 -4.774 1.00 2.77 C ATOM 527 CG ARG A 35 -22.955 -6.729 -3.295 1.00 2.94 C ATOM 528 CD ARG A 35 -23.416 -7.969 -2.548 1.00 3.35 C ATOM 529 NE ARG A 35 -24.489 -8.681 -3.254 1.00 3.39 N ATOM 530 CZ ARG A 35 -25.708 -8.896 -2.755 1.00 3.73 C ATOM 531 NH1 ARG A 35 -26.062 -8.373 -1.586 1.00 4.16 N ATOM 532 NH2 ARG A 35 -26.584 -9.623 -3.437 1.00 3.92 N ATOM 0 H ARG A 35 -24.150 -4.897 -4.883 1.00 2.51 H new ATOM 0 HA ARG A 35 -21.400 -5.453 -5.202 1.00 2.50 H new ATOM 0 HB2 ARG A 35 -23.777 -7.342 -5.162 1.00 2.77 H new ATOM 0 HB3 ARG A 35 -22.102 -7.802 -4.925 1.00 2.77 H new ATOM 0 HG2 ARG A 35 -21.998 -6.396 -2.894 1.00 2.94 H new ATOM 0 HG3 ARG A 35 -23.667 -5.920 -3.133 1.00 2.94 H new ATOM 0 HD2 ARG A 35 -22.569 -8.641 -2.407 1.00 3.35 H new ATOM 0 HD3 ARG A 35 -23.765 -7.683 -1.556 1.00 3.35 H new ATOM 0 HE ARG A 35 -24.289 -9.035 -4.189 1.00 3.39 H new ATOM 0 HH11 ARG A 35 -25.400 -7.801 -1.062 1.00 4.16 H new ATOM 0 HH12 ARG A 35 -26.996 -8.543 -1.213 1.00 4.16 H new ATOM 0 HH21 ARG A 35 -26.325 -10.017 -4.342 1.00 3.92 H new ATOM 0 HH22 ARG A 35 -27.516 -9.788 -3.057 1.00 3.92 H new ATOM 546 N GLU A 36 -23.413 -6.131 -7.699 1.00 2.39 N ATOM 547 CA GLU A 36 -23.503 -6.475 -9.105 1.00 2.38 C ATOM 548 C GLU A 36 -22.776 -5.442 -9.954 1.00 2.27 C ATOM 549 O GLU A 36 -22.233 -5.766 -11.002 1.00 2.33 O ATOM 550 CB GLU A 36 -24.968 -6.565 -9.546 1.00 2.47 C ATOM 551 CG GLU A 36 -25.864 -7.320 -8.576 1.00 2.59 C ATOM 552 CD GLU A 36 -25.659 -8.821 -8.617 1.00 3.03 C ATOM 553 OE1 GLU A 36 -26.043 -9.448 -9.631 1.00 3.21 O ATOM 554 OE2 GLU A 36 -25.135 -9.378 -7.631 1.00 3.55 O ATOM 0 H GLU A 36 -24.304 -5.872 -7.276 1.00 2.39 H new ATOM 0 HA GLU A 36 -23.031 -7.447 -9.246 1.00 2.38 H new ATOM 0 HB2 GLU A 36 -25.360 -5.556 -9.675 1.00 2.47 H new ATOM 0 HB3 GLU A 36 -25.014 -7.052 -10.520 1.00 2.47 H new ATOM 0 HG2 GLU A 36 -25.676 -6.962 -7.564 1.00 2.59 H new ATOM 0 HG3 GLU A 36 -26.906 -7.096 -8.805 1.00 2.59 H new ATOM 561 N LYS A 37 -22.756 -4.197 -9.488 1.00 2.21 N ATOM 562 CA LYS A 37 -22.114 -3.126 -10.227 1.00 2.23 C ATOM 563 C LYS A 37 -20.608 -3.151 -10.000 1.00 2.19 C ATOM 564 O LYS A 37 -19.846 -2.939 -10.937 1.00 2.26 O ATOM 565 CB LYS A 37 -22.736 -1.758 -9.881 1.00 2.31 C ATOM 566 CG LYS A 37 -22.162 -1.077 -8.646 1.00 2.44 C ATOM 567 CD LYS A 37 -23.206 -0.237 -7.915 1.00 2.48 C ATOM 568 CE LYS A 37 -23.927 0.723 -8.843 1.00 2.57 C ATOM 569 NZ LYS A 37 -24.102 2.072 -8.231 1.00 2.84 N ATOM 0 H LYS A 37 -23.177 -3.910 -8.604 1.00 2.21 H new ATOM 0 HA LYS A 37 -22.286 -3.286 -11.291 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -22.609 -1.093 -10.735 1.00 2.31 H new ATOM 0 HB3 LYS A 37 -23.808 -1.891 -9.737 1.00 2.31 H new ATOM 0 HG2 LYS A 37 -21.766 -1.832 -7.968 1.00 2.44 H new ATOM 0 HG3 LYS A 37 -21.326 -0.441 -8.939 1.00 2.44 H new ATOM 0 HD2 LYS A 37 -23.933 -0.897 -7.442 1.00 2.48 H new ATOM 0 HD3 LYS A 37 -22.722 0.327 -7.118 1.00 2.48 H new ATOM 0 HE2 LYS A 37 -23.366 0.817 -9.773 1.00 2.57 H new ATOM 0 HE3 LYS A 37 -24.904 0.313 -9.100 1.00 2.57 H new ATOM 0 HZ1 LYS A 37 -24.899 2.560 -8.688 1.00 2.84 H new ATOM 0 HZ2 LYS A 37 -24.296 1.969 -7.214 1.00 2.84 H new ATOM 0 HZ3 LYS A 37 -23.233 2.629 -8.363 1.00 2.84 H new ATOM 583 N VAL A 38 -20.171 -3.424 -8.766 1.00 2.13 N ATOM 584 CA VAL A 38 -18.740 -3.503 -8.488 1.00 2.10 C ATOM 585 C VAL A 38 -18.162 -4.711 -9.224 1.00 2.10 C ATOM 586 O VAL A 38 -17.141 -4.606 -9.901 1.00 2.14 O ATOM 587 CB VAL A 38 -18.429 -3.583 -6.977 1.00 2.11 C ATOM 588 CG1 VAL A 38 -19.232 -2.546 -6.213 1.00 2.26 C ATOM 589 CG2 VAL A 38 -18.678 -4.966 -6.420 1.00 2.12 C ATOM 0 H VAL A 38 -20.776 -3.590 -7.962 1.00 2.13 H new ATOM 0 HA VAL A 38 -18.273 -2.585 -8.845 1.00 2.10 H new ATOM 0 HB VAL A 38 -17.368 -3.370 -6.851 1.00 2.11 H new ATOM 0 HG11 VAL A 38 -19.000 -2.617 -5.150 1.00 2.26 H new ATOM 0 HG12 VAL A 38 -18.977 -1.550 -6.574 1.00 2.26 H new ATOM 0 HG13 VAL A 38 -20.296 -2.726 -6.365 1.00 2.26 H new ATOM 0 HG21 VAL A 38 -18.446 -4.976 -5.355 1.00 2.12 H new ATOM 0 HG22 VAL A 38 -19.724 -5.234 -6.566 1.00 2.12 H new ATOM 0 HG23 VAL A 38 -18.043 -5.686 -6.936 1.00 2.12 H new ATOM 599 N GLU A 39 -18.843 -5.854 -9.097 1.00 2.16 N ATOM 600 CA GLU A 39 -18.431 -7.076 -9.774 1.00 2.30 C ATOM 601 C GLU A 39 -18.467 -6.869 -11.279 1.00 2.42 C ATOM 602 O GLU A 39 -17.578 -7.327 -11.990 1.00 2.56 O ATOM 603 CB GLU A 39 -19.309 -8.264 -9.374 1.00 2.46 C ATOM 604 CG GLU A 39 -18.667 -9.158 -8.320 1.00 2.53 C ATOM 605 CD GLU A 39 -18.707 -10.633 -8.690 1.00 2.89 C ATOM 606 OE1 GLU A 39 -18.208 -10.997 -9.777 1.00 3.12 O ATOM 607 OE2 GLU A 39 -19.231 -11.441 -7.888 1.00 3.27 O ATOM 0 H GLU A 39 -19.684 -5.953 -8.528 1.00 2.16 H new ATOM 0 HA GLU A 39 -17.411 -7.307 -9.468 1.00 2.30 H new ATOM 0 HB2 GLU A 39 -20.261 -7.892 -8.995 1.00 2.46 H new ATOM 0 HB3 GLU A 39 -19.529 -8.859 -10.260 1.00 2.46 H new ATOM 0 HG2 GLU A 39 -17.631 -8.853 -8.175 1.00 2.53 H new ATOM 0 HG3 GLU A 39 -19.178 -9.013 -7.368 1.00 2.53 H new ATOM 614 N ALA A 40 -19.493 -6.172 -11.768 1.00 2.42 N ATOM 615 CA ALA A 40 -19.583 -5.884 -13.193 1.00 2.60 C ATOM 616 C ALA A 40 -18.397 -5.043 -13.598 1.00 2.65 C ATOM 617 O ALA A 40 -17.658 -5.400 -14.506 1.00 2.86 O ATOM 618 CB ALA A 40 -20.863 -5.147 -13.549 1.00 2.61 C ATOM 0 H ALA A 40 -20.260 -5.803 -11.206 1.00 2.42 H new ATOM 0 HA ALA A 40 -19.589 -6.834 -13.728 1.00 2.60 H new ATOM 0 HB1 ALA A 40 -20.886 -4.954 -14.622 1.00 2.61 H new ATOM 0 HB2 ALA A 40 -21.723 -5.757 -13.272 1.00 2.61 H new ATOM 0 HB3 ALA A 40 -20.900 -4.201 -13.009 1.00 2.61 H new ATOM 624 N ALA A 41 -18.208 -3.931 -12.894 1.00 2.52 N ATOM 625 CA ALA A 41 -17.112 -3.032 -13.174 1.00 2.63 C ATOM 626 C ALA A 41 -15.768 -3.746 -13.225 1.00 2.66 C ATOM 627 O ALA A 41 -15.031 -3.611 -14.198 1.00 2.89 O ATOM 628 CB ALA A 41 -17.079 -1.951 -12.130 1.00 2.54 C ATOM 0 H ALA A 41 -18.807 -3.637 -12.123 1.00 2.52 H new ATOM 0 HA ALA A 41 -17.281 -2.602 -14.161 1.00 2.63 H new ATOM 0 HB1 ALA A 41 -16.253 -1.270 -12.337 1.00 2.54 H new ATOM 0 HB2 ALA A 41 -18.018 -1.398 -12.149 1.00 2.54 H new ATOM 0 HB3 ALA A 41 -16.941 -2.399 -11.146 1.00 2.54 H new ATOM 634 N MET A 42 -15.459 -4.522 -12.196 1.00 2.47 N ATOM 635 CA MET A 42 -14.196 -5.244 -12.160 1.00 2.49 C ATOM 636 C MET A 42 -14.148 -6.277 -13.280 1.00 2.73 C ATOM 637 O MET A 42 -13.089 -6.562 -13.813 1.00 2.88 O ATOM 638 CB MET A 42 -13.925 -5.888 -10.794 1.00 2.29 C ATOM 639 CG MET A 42 -14.995 -6.837 -10.315 1.00 2.26 C ATOM 640 SD MET A 42 -14.768 -7.300 -8.593 1.00 2.15 S ATOM 641 CE MET A 42 -14.847 -5.677 -7.850 1.00 2.02 C ATOM 0 H MET A 42 -16.058 -4.667 -11.383 1.00 2.47 H new ATOM 0 HA MET A 42 -13.399 -4.518 -12.318 1.00 2.49 H new ATOM 0 HB2 MET A 42 -12.978 -6.426 -10.844 1.00 2.29 H new ATOM 0 HB3 MET A 42 -13.803 -5.097 -10.054 1.00 2.29 H new ATOM 0 HG2 MET A 42 -15.973 -6.372 -10.439 1.00 2.26 H new ATOM 0 HG3 MET A 42 -14.988 -7.734 -10.935 1.00 2.26 H new ATOM 0 HE1 MET A 42 -15.133 -5.770 -6.802 1.00 2.02 H new ATOM 0 HE2 MET A 42 -13.871 -5.198 -7.919 1.00 2.02 H new ATOM 0 HE3 MET A 42 -15.586 -5.072 -8.375 1.00 2.02 H new ATOM 651 N ALA A 43 -15.306 -6.827 -13.636 1.00 2.80 N ATOM 652 CA ALA A 43 -15.376 -7.849 -14.682 1.00 3.09 C ATOM 653 C ALA A 43 -15.129 -7.246 -16.060 1.00 3.36 C ATOM 654 O ALA A 43 -14.412 -7.815 -16.881 1.00 3.60 O ATOM 655 CB ALA A 43 -16.720 -8.563 -14.654 1.00 3.15 C ATOM 0 H ALA A 43 -16.205 -6.585 -13.220 1.00 2.80 H new ATOM 0 HA ALA A 43 -14.591 -8.578 -14.482 1.00 3.09 H new ATOM 0 HB1 ALA A 43 -16.748 -9.317 -15.440 1.00 3.15 H new ATOM 0 HB2 ALA A 43 -16.857 -9.043 -13.685 1.00 3.15 H new ATOM 0 HB3 ALA A 43 -17.519 -7.840 -14.817 1.00 3.15 H new ATOM 661 N GLU A 44 -15.736 -6.094 -16.306 1.00 3.34 N ATOM 662 CA GLU A 44 -15.598 -5.409 -17.584 1.00 3.63 C ATOM 663 C GLU A 44 -14.194 -4.874 -17.751 1.00 3.73 C ATOM 664 O GLU A 44 -13.582 -5.007 -18.811 1.00 4.02 O ATOM 665 CB GLU A 44 -16.576 -4.251 -17.666 1.00 3.61 C ATOM 666 CG GLU A 44 -17.997 -4.625 -17.310 1.00 3.44 C ATOM 667 CD GLU A 44 -18.700 -5.416 -18.407 1.00 3.74 C ATOM 668 OE1 GLU A 44 -18.005 -5.996 -19.277 1.00 4.09 O ATOM 669 OE2 GLU A 44 -19.951 -5.454 -18.413 1.00 3.86 O ATOM 0 H GLU A 44 -16.332 -5.611 -15.634 1.00 3.34 H new ATOM 0 HA GLU A 44 -15.809 -6.127 -18.376 1.00 3.63 H new ATOM 0 HB2 GLU A 44 -16.241 -3.457 -16.998 1.00 3.61 H new ATOM 0 HB3 GLU A 44 -16.560 -3.845 -18.677 1.00 3.61 H new ATOM 0 HG2 GLU A 44 -17.992 -5.213 -16.392 1.00 3.44 H new ATOM 0 HG3 GLU A 44 -18.565 -3.717 -17.104 1.00 3.44 H new ATOM 676 N LEU A 45 -13.687 -4.263 -16.693 1.00 3.50 N ATOM 677 CA LEU A 45 -12.340 -3.714 -16.719 1.00 3.59 C ATOM 678 C LEU A 45 -11.322 -4.822 -16.484 1.00 3.56 C ATOM 679 O LEU A 45 -10.113 -4.582 -16.496 1.00 3.63 O ATOM 680 CB LEU A 45 -12.176 -2.625 -15.651 1.00 3.41 C ATOM 681 CG LEU A 45 -13.348 -1.648 -15.507 1.00 3.38 C ATOM 682 CD1 LEU A 45 -12.960 -0.487 -14.601 1.00 3.36 C ATOM 683 CD2 LEU A 45 -13.819 -1.151 -16.866 1.00 3.71 C ATOM 0 H LEU A 45 -14.183 -4.135 -15.811 1.00 3.50 H new ATOM 0 HA LEU A 45 -12.170 -3.268 -17.699 1.00 3.59 H new ATOM 0 HB2 LEU A 45 -12.011 -3.109 -14.688 1.00 3.41 H new ATOM 0 HB3 LEU A 45 -11.277 -2.053 -15.878 1.00 3.41 H new ATOM 0 HG LEU A 45 -14.182 -2.178 -15.047 1.00 3.38 H new ATOM 0 HD11 LEU A 45 -13.802 0.199 -14.508 1.00 3.36 H new ATOM 0 HD12 LEU A 45 -12.692 -0.868 -13.616 1.00 3.36 H new ATOM 0 HD13 LEU A 45 -12.108 0.040 -15.030 1.00 3.36 H new ATOM 0 HD21 LEU A 45 -14.651 -0.460 -16.732 1.00 3.71 H new ATOM 0 HD22 LEU A 45 -12.999 -0.639 -17.370 1.00 3.71 H new ATOM 0 HD23 LEU A 45 -14.144 -1.998 -17.470 1.00 3.71 H new ATOM 695 N ASN A 46 -11.839 -6.036 -16.283 1.00 3.49 N ATOM 696 CA ASN A 46 -11.039 -7.241 -16.034 1.00 3.50 C ATOM 697 C ASN A 46 -10.390 -7.204 -14.648 1.00 3.19 C ATOM 698 O ASN A 46 -10.341 -8.221 -13.955 1.00 3.08 O ATOM 699 CB ASN A 46 -9.980 -7.438 -17.122 1.00 3.80 C ATOM 700 CG ASN A 46 -9.326 -8.808 -17.060 1.00 3.84 C ATOM 701 OD1 ASN A 46 -9.947 -9.793 -16.667 1.00 4.18 O ATOM 702 ND2 ASN A 46 -8.069 -8.883 -17.461 1.00 3.81 N ATOM 0 H ASN A 46 -12.843 -6.214 -16.288 1.00 3.49 H new ATOM 0 HA ASN A 46 -11.718 -8.093 -16.064 1.00 3.50 H new ATOM 0 HB2 ASN A 46 -10.441 -7.303 -18.101 1.00 3.80 H new ATOM 0 HB3 ASN A 46 -9.214 -6.669 -17.022 1.00 3.80 H new ATOM 0 HD21 ASN A 46 -7.583 -9.780 -17.451 1.00 3.81 H new ATOM 0 HD22 ASN A 46 -7.585 -8.044 -17.781 1.00 3.81 H new ATOM 1030 N THR B 5 6.037 -10.016 4.798 1.00 2.76 N ATOM 1031 CA THR B 5 6.024 -8.667 4.296 1.00 2.63 C ATOM 1032 C THR B 5 7.458 -8.298 4.002 1.00 2.52 C ATOM 1033 O THR B 5 8.358 -8.808 4.664 1.00 2.57 O ATOM 1034 CB THR B 5 5.431 -7.699 5.336 1.00 2.87 C ATOM 1035 OG1 THR B 5 4.619 -8.423 6.270 1.00 3.17 O ATOM 1036 CG2 THR B 5 4.589 -6.634 4.663 1.00 2.93 C ATOM 0 HA THR B 5 5.405 -8.598 3.401 1.00 2.63 H new ATOM 0 HB THR B 5 6.256 -7.217 5.860 1.00 2.87 H new ATOM 0 HG1 THR B 5 5.187 -8.797 6.976 1.00 3.17 H new ATOM 0 HG21 THR B 5 4.181 -5.962 5.418 1.00 2.93 H new ATOM 0 HG22 THR B 5 5.208 -6.066 3.968 1.00 2.93 H new ATOM 0 HG23 THR B 5 3.772 -7.107 4.118 1.00 2.93 H new ATOM 1044 N LEU B 6 7.715 -7.457 3.018 1.00 2.40 N ATOM 1045 CA LEU B 6 9.101 -7.111 2.738 1.00 2.35 C ATOM 1046 C LEU B 6 9.741 -6.468 3.970 1.00 2.56 C ATOM 1047 O LEU B 6 10.956 -6.467 4.136 1.00 2.56 O ATOM 1048 CB LEU B 6 9.220 -6.248 1.499 1.00 2.33 C ATOM 1049 CG LEU B 6 9.964 -6.892 0.346 1.00 2.21 C ATOM 1050 CD1 LEU B 6 10.177 -5.887 -0.772 1.00 2.35 C ATOM 1051 CD2 LEU B 6 11.293 -7.453 0.825 1.00 2.15 C ATOM 0 H LEU B 6 7.017 -7.015 2.420 1.00 2.40 H new ATOM 0 HA LEU B 6 9.654 -8.025 2.520 1.00 2.35 H new ATOM 0 HB2 LEU B 6 8.219 -5.980 1.162 1.00 2.33 H new ATOM 0 HB3 LEU B 6 9.726 -5.320 1.767 1.00 2.33 H new ATOM 0 HG LEU B 6 9.364 -7.714 -0.043 1.00 2.21 H new ATOM 0 HD11 LEU B 6 10.712 -6.364 -1.593 1.00 2.35 H new ATOM 0 HD12 LEU B 6 9.211 -5.529 -1.128 1.00 2.35 H new ATOM 0 HD13 LEU B 6 10.761 -5.046 -0.399 1.00 2.35 H new ATOM 0 HD21 LEU B 6 11.817 -7.913 -0.013 1.00 2.15 H new ATOM 0 HD22 LEU B 6 11.901 -6.647 1.235 1.00 2.15 H new ATOM 0 HD23 LEU B 6 11.115 -8.202 1.596 1.00 2.15 H new ATOM 1063 N TYR B 7 8.885 -5.926 4.823 1.00 2.79 N ATOM 1064 CA TYR B 7 9.292 -5.327 6.090 1.00 3.08 C ATOM 1065 C TYR B 7 9.869 -6.405 7.018 1.00 3.12 C ATOM 1066 O TYR B 7 10.822 -6.176 7.761 1.00 3.25 O ATOM 1067 CB TYR B 7 8.073 -4.709 6.765 1.00 3.33 C ATOM 1068 CG TYR B 7 7.962 -3.204 6.704 1.00 3.53 C ATOM 1069 CD1 TYR B 7 9.065 -2.475 6.297 1.00 3.59 C ATOM 1070 CD2 TYR B 7 6.788 -2.507 7.014 1.00 3.70 C ATOM 1071 CE1 TYR B 7 9.020 -1.108 6.192 1.00 3.84 C ATOM 1072 CE2 TYR B 7 6.743 -1.131 6.913 1.00 3.93 C ATOM 1073 CZ TYR B 7 7.662 -0.446 6.687 1.00 4.03 C ATOM 1074 OH TYR B 7 7.816 0.926 6.386 1.00 4.28 O ATOM 0 H TYR B 7 7.879 -5.888 4.656 1.00 2.79 H new ATOM 0 HA TYR B 7 10.048 -4.566 5.897 1.00 3.08 H new ATOM 0 HB2 TYR B 7 7.178 -5.136 6.312 1.00 3.33 H new ATOM 0 HB3 TYR B 7 8.074 -5.009 7.813 1.00 3.33 H new ATOM 0 HD1 TYR B 7 9.981 -2.993 6.057 1.00 3.59 H new ATOM 0 HD2 TYR B 7 5.911 -3.050 7.335 1.00 3.70 H new ATOM 0 HE1 TYR B 7 9.843 -0.527 5.803 1.00 3.84 H new ATOM 0 HE2 TYR B 7 5.786 -0.651 7.054 1.00 3.93 H new ATOM 0 HH TYR B 7 7.012 1.414 6.662 1.00 4.28 H new ATOM 1084 N ASP B 8 9.266 -7.586 6.931 1.00 3.03 N ATOM 1085 CA ASP B 8 9.621 -8.751 7.740 1.00 3.14 C ATOM 1086 C ASP B 8 11.016 -9.215 7.377 1.00 2.96 C ATOM 1087 O ASP B 8 11.834 -9.512 8.247 1.00 3.10 O ATOM 1088 CB ASP B 8 8.567 -9.862 7.527 1.00 3.13 C ATOM 1089 CG ASP B 8 7.381 -9.724 8.462 1.00 3.41 C ATOM 1090 OD1 ASP B 8 7.560 -9.854 9.693 1.00 3.77 O ATOM 1091 OD2 ASP B 8 6.263 -9.481 7.962 1.00 3.29 O ATOM 0 H ASP B 8 8.500 -7.766 6.282 1.00 3.03 H new ATOM 0 HA ASP B 8 9.625 -8.491 8.799 1.00 3.14 H new ATOM 0 HB2 ASP B 8 8.217 -9.834 6.495 1.00 3.13 H new ATOM 0 HB3 ASP B 8 9.034 -10.835 7.679 1.00 3.13 H new ATOM 1096 N VAL B 9 11.289 -9.245 6.080 1.00 2.68 N ATOM 1097 CA VAL B 9 12.587 -9.643 5.586 1.00 2.52 C ATOM 1098 C VAL B 9 13.603 -8.590 5.963 1.00 2.58 C ATOM 1099 O VAL B 9 14.707 -8.887 6.401 1.00 2.60 O ATOM 1100 CB VAL B 9 12.569 -9.807 4.059 1.00 2.28 C ATOM 1101 CG1 VAL B 9 13.956 -10.083 3.529 1.00 2.17 C ATOM 1102 CG2 VAL B 9 11.622 -10.914 3.651 1.00 2.28 C ATOM 0 H VAL B 9 10.620 -8.996 5.352 1.00 2.68 H new ATOM 0 HA VAL B 9 12.850 -10.602 6.032 1.00 2.52 H new ATOM 0 HB VAL B 9 12.216 -8.871 3.626 1.00 2.28 H new ATOM 0 HG11 VAL B 9 13.916 -10.195 2.446 1.00 2.17 H new ATOM 0 HG12 VAL B 9 14.615 -9.253 3.784 1.00 2.17 H new ATOM 0 HG13 VAL B 9 14.340 -11.001 3.975 1.00 2.17 H new ATOM 0 HG21 VAL B 9 11.624 -11.013 2.566 1.00 2.28 H new ATOM 0 HG22 VAL B 9 11.944 -11.853 4.102 1.00 2.28 H new ATOM 0 HG23 VAL B 9 10.614 -10.675 3.991 1.00 2.28 H new ATOM 1112 N ALA B 10 13.186 -7.349 5.793 1.00 2.67 N ATOM 1113 CA ALA B 10 14.020 -6.193 6.087 1.00 2.84 C ATOM 1114 C ALA B 10 14.494 -6.191 7.531 1.00 3.09 C ATOM 1115 O ALA B 10 15.685 -6.011 7.802 1.00 3.13 O ATOM 1116 CB ALA B 10 13.245 -4.927 5.765 1.00 2.99 C ATOM 0 H ALA B 10 12.257 -7.111 5.446 1.00 2.67 H new ATOM 0 HA ALA B 10 14.914 -6.240 5.465 1.00 2.84 H new ATOM 0 HB1 ALA B 10 13.864 -4.056 5.983 1.00 2.99 H new ATOM 0 HB2 ALA B 10 12.974 -4.925 4.709 1.00 2.99 H new ATOM 0 HB3 ALA B 10 12.340 -4.890 6.372 1.00 2.99 H new ATOM 1122 N GLU B 11 13.581 -6.443 8.453 1.00 3.27 N ATOM 1123 CA GLU B 11 13.915 -6.454 9.864 1.00 3.56 C ATOM 1124 C GLU B 11 14.835 -7.626 10.151 1.00 3.49 C ATOM 1125 O GLU B 11 15.867 -7.485 10.810 1.00 3.61 O ATOM 1126 CB GLU B 11 12.650 -6.524 10.727 1.00 3.79 C ATOM 1127 CG GLU B 11 12.910 -7.067 12.119 1.00 4.20 C ATOM 1128 CD GLU B 11 11.807 -6.753 13.110 1.00 4.71 C ATOM 1129 OE1 GLU B 11 11.626 -5.561 13.448 1.00 5.21 O ATOM 1130 OE2 GLU B 11 11.134 -7.699 13.571 1.00 4.85 O ATOM 0 H GLU B 11 12.602 -6.643 8.248 1.00 3.27 H new ATOM 0 HA GLU B 11 14.429 -5.527 10.117 1.00 3.56 H new ATOM 0 HB2 GLU B 11 12.216 -5.527 10.807 1.00 3.79 H new ATOM 0 HB3 GLU B 11 11.912 -7.154 10.230 1.00 3.79 H new ATOM 0 HG2 GLU B 11 13.037 -8.148 12.060 1.00 4.20 H new ATOM 0 HG3 GLU B 11 13.849 -6.656 12.491 1.00 4.20 H new ATOM 1137 N TYR B 12 14.434 -8.786 9.656 1.00 3.31 N ATOM 1138 CA TYR B 12 15.190 -10.011 9.830 1.00 3.27 C ATOM 1139 C TYR B 12 16.594 -9.889 9.228 1.00 3.07 C ATOM 1140 O TYR B 12 17.536 -10.518 9.706 1.00 3.12 O ATOM 1141 CB TYR B 12 14.430 -11.155 9.169 1.00 3.15 C ATOM 1142 CG TYR B 12 15.021 -12.520 9.401 1.00 3.21 C ATOM 1143 CD1 TYR B 12 15.130 -13.018 10.682 1.00 3.52 C ATOM 1144 CD2 TYR B 12 15.486 -13.298 8.350 1.00 3.01 C ATOM 1145 CE1 TYR B 12 15.683 -14.247 10.928 1.00 3.62 C ATOM 1146 CE2 TYR B 12 16.040 -14.542 8.583 1.00 3.12 C ATOM 1147 CZ TYR B 12 16.079 -15.053 9.781 1.00 3.42 C ATOM 1148 OH TYR B 12 16.697 -16.247 10.112 1.00 3.57 O ATOM 0 H TYR B 12 13.573 -8.902 9.122 1.00 3.31 H new ATOM 0 HA TYR B 12 15.307 -10.207 10.896 1.00 3.27 H new ATOM 0 HB2 TYR B 12 13.404 -11.151 9.536 1.00 3.15 H new ATOM 0 HB3 TYR B 12 14.385 -10.971 8.096 1.00 3.15 H new ATOM 0 HD1 TYR B 12 14.771 -12.426 11.511 1.00 3.52 H new ATOM 0 HD2 TYR B 12 15.414 -12.927 7.338 1.00 3.01 H new ATOM 0 HE1 TYR B 12 15.821 -14.606 11.937 1.00 3.62 H new ATOM 0 HE2 TYR B 12 16.449 -15.102 7.755 1.00 3.12 H new ATOM 0 HH TYR B 12 16.271 -16.982 9.624 1.00 3.57 H new ATOM 1158 N ALA B 13 16.736 -9.054 8.197 1.00 2.88 N ATOM 1159 CA ALA B 13 18.022 -8.872 7.550 1.00 2.72 C ATOM 1160 C ALA B 13 18.824 -7.824 8.311 1.00 2.94 C ATOM 1161 O ALA B 13 20.057 -7.816 8.289 1.00 2.90 O ATOM 1162 CB ALA B 13 17.825 -8.446 6.111 1.00 2.52 C ATOM 0 H ALA B 13 15.978 -8.500 7.799 1.00 2.88 H new ATOM 0 HA ALA B 13 18.569 -9.815 7.556 1.00 2.72 H new ATOM 0 HB1 ALA B 13 18.796 -8.312 5.635 1.00 2.52 H new ATOM 0 HB2 ALA B 13 17.262 -9.213 5.578 1.00 2.52 H new ATOM 0 HB3 ALA B 13 17.274 -7.506 6.082 1.00 2.52 H new ATOM 1168 N GLY B 14 18.091 -6.933 8.971 1.00 3.18 N ATOM 1169 CA GLY B 14 18.698 -5.888 9.768 1.00 3.46 C ATOM 1170 C GLY B 14 18.997 -4.677 8.939 1.00 3.50 C ATOM 1171 O GLY B 14 19.953 -3.942 9.194 1.00 3.66 O ATOM 0 H GLY B 14 17.071 -6.919 8.965 1.00 3.18 H new ATOM 0 HA2 GLY B 14 18.030 -5.616 10.585 1.00 3.46 H new ATOM 0 HA3 GLY B 14 19.618 -6.259 10.219 1.00 3.46 H new ATOM 1175 N VAL B 15 18.163 -4.481 7.940 1.00 3.38 N ATOM 1176 CA VAL B 15 18.336 -3.396 6.997 1.00 3.45 C ATOM 1177 C VAL B 15 16.995 -2.763 6.669 1.00 3.53 C ATOM 1178 O VAL B 15 15.967 -3.436 6.753 1.00 3.41 O ATOM 1179 CB VAL B 15 19.013 -3.909 5.724 1.00 3.19 C ATOM 1180 CG1 VAL B 15 20.464 -4.235 5.994 1.00 3.17 C ATOM 1181 CG2 VAL B 15 18.306 -5.143 5.227 1.00 2.87 C ATOM 0 H VAL B 15 17.348 -5.067 7.759 1.00 3.38 H new ATOM 0 HA VAL B 15 18.974 -2.636 7.448 1.00 3.45 H new ATOM 0 HB VAL B 15 18.959 -3.129 4.965 1.00 3.19 H new ATOM 0 HG11 VAL B 15 20.932 -4.599 5.079 1.00 3.17 H new ATOM 0 HG12 VAL B 15 20.981 -3.338 6.334 1.00 3.17 H new ATOM 0 HG13 VAL B 15 20.527 -5.004 6.764 1.00 3.17 H new ATOM 0 HG21 VAL B 15 18.794 -5.502 4.321 1.00 2.87 H new ATOM 0 HG22 VAL B 15 18.346 -5.918 5.992 1.00 2.87 H new ATOM 0 HG23 VAL B 15 17.266 -4.903 5.008 1.00 2.87 H new ATOM 1191 N SER B 16 17.001 -1.467 6.362 1.00 3.79 N ATOM 1192 CA SER B 16 15.771 -0.753 6.010 1.00 3.90 C ATOM 1193 C SER B 16 15.014 -1.528 4.955 1.00 3.60 C ATOM 1194 O SER B 16 15.587 -2.348 4.206 1.00 3.35 O ATOM 1195 CB SER B 16 16.109 0.657 5.488 1.00 4.20 C ATOM 1196 OG SER B 16 17.184 1.224 6.211 1.00 4.38 O ATOM 0 H SER B 16 17.841 -0.889 6.349 1.00 3.79 H new ATOM 0 HA SER B 16 15.148 -0.658 6.899 1.00 3.90 H new ATOM 0 HB2 SER B 16 16.366 0.604 4.430 1.00 4.20 H new ATOM 0 HB3 SER B 16 15.232 1.299 5.571 1.00 4.20 H new ATOM 0 HG SER B 16 17.380 2.117 5.859 1.00 4.38 H new ATOM 1202 N TYR B 17 13.728 -1.243 4.869 1.00 3.62 N ATOM 1203 CA TYR B 17 12.856 -1.917 3.929 1.00 3.38 C ATOM 1204 C TYR B 17 13.424 -1.827 2.542 1.00 3.32 C ATOM 1205 O TYR B 17 13.785 -2.822 1.939 1.00 3.10 O ATOM 1206 CB TYR B 17 11.517 -1.192 3.923 1.00 3.51 C ATOM 1207 CG TYR B 17 10.517 -1.730 2.969 1.00 3.30 C ATOM 1208 CD1 TYR B 17 9.934 -2.995 3.118 1.00 3.03 C ATOM 1209 CD2 TYR B 17 10.177 -0.985 1.883 1.00 3.42 C ATOM 1210 CE1 TYR B 17 9.042 -3.469 2.175 1.00 2.87 C ATOM 1211 CE2 TYR B 17 9.292 -1.437 0.962 1.00 3.26 C ATOM 1212 CZ TYR B 17 8.588 -2.788 1.301 1.00 2.94 C ATOM 1213 OH TYR B 17 7.867 -3.120 0.125 1.00 2.85 O ATOM 0 H TYR B 17 13.262 -0.542 5.445 1.00 3.62 H new ATOM 0 HA TYR B 17 12.751 -2.962 4.220 1.00 3.38 H new ATOM 0 HB2 TYR B 17 11.096 -1.230 4.928 1.00 3.51 H new ATOM 0 HB3 TYR B 17 11.691 -0.141 3.690 1.00 3.51 H new ATOM 0 HD1 TYR B 17 10.183 -3.603 3.975 1.00 3.03 H new ATOM 0 HD2 TYR B 17 10.623 -0.010 1.752 1.00 3.42 H new ATOM 0 HE1 TYR B 17 8.740 -4.504 2.229 1.00 2.87 H new ATOM 0 HE2 TYR B 17 9.087 -0.896 0.050 1.00 3.26 H new ATOM 0 HH TYR B 17 7.649 -2.301 -0.367 1.00 2.85 H new ATOM 1223 N GLN B 18 13.573 -0.599 2.097 1.00 3.58 N ATOM 1224 CA GLN B 18 14.113 -0.357 0.762 1.00 3.64 C ATOM 1225 C GLN B 18 15.636 -0.557 0.639 1.00 3.63 C ATOM 1226 O GLN B 18 16.272 -0.078 -0.282 1.00 3.77 O ATOM 1227 CB GLN B 18 13.601 0.945 0.166 1.00 3.96 C ATOM 1228 CG GLN B 18 13.429 2.023 1.171 1.00 4.35 C ATOM 1229 CD GLN B 18 14.248 3.250 0.806 1.00 4.69 C ATOM 1230 OE1 GLN B 18 15.411 3.343 1.125 1.00 5.01 O ATOM 1231 NE2 GLN B 18 13.624 4.209 0.139 1.00 5.04 N ATOM 0 H GLN B 18 13.334 0.241 2.624 1.00 3.58 H new ATOM 0 HA GLN B 18 13.713 -1.153 0.134 1.00 3.64 H new ATOM 0 HB2 GLN B 18 14.296 1.282 -0.603 1.00 3.96 H new ATOM 0 HB3 GLN B 18 12.646 0.761 -0.326 1.00 3.96 H new ATOM 0 HG2 GLN B 18 12.375 2.293 1.241 1.00 4.35 H new ATOM 0 HG3 GLN B 18 13.731 1.660 2.153 1.00 4.35 H new ATOM 0 HE21 GLN B 18 12.642 4.098 -0.114 1.00 5.04 H new ATOM 0 HE22 GLN B 18 14.125 5.058 -0.121 1.00 5.04 H new ATOM 1240 N THR B 19 16.221 -1.190 1.653 1.00 3.52 N ATOM 1241 CA THR B 19 17.596 -1.592 1.556 1.00 3.47 C ATOM 1242 C THR B 19 17.448 -2.802 0.699 1.00 3.18 C ATOM 1243 O THR B 19 17.973 -2.867 -0.415 1.00 3.24 O ATOM 1244 CB THR B 19 18.193 -1.966 2.939 1.00 3.43 C ATOM 1245 OG1 THR B 19 18.171 -0.825 3.806 1.00 3.78 O ATOM 1246 CG2 THR B 19 19.616 -2.453 2.786 1.00 3.34 C ATOM 0 H THR B 19 15.762 -1.427 2.533 1.00 3.52 H new ATOM 0 HA THR B 19 18.266 -0.822 1.174 1.00 3.47 H new ATOM 0 HB THR B 19 17.589 -2.764 3.371 1.00 3.43 H new ATOM 0 HG1 THR B 19 18.812 -0.956 4.535 1.00 3.78 H new ATOM 0 HG21 THR B 19 20.020 -2.711 3.765 1.00 3.34 H new ATOM 0 HG22 THR B 19 19.632 -3.333 2.143 1.00 3.34 H new ATOM 0 HG23 THR B 19 20.224 -1.666 2.339 1.00 3.34 H new ATOM 1254 N VAL B 20 16.662 -3.733 1.244 1.00 2.93 N ATOM 1255 CA VAL B 20 16.297 -4.977 0.598 1.00 2.66 C ATOM 1256 C VAL B 20 15.224 -4.803 -0.489 1.00 2.69 C ATOM 1257 O VAL B 20 15.224 -5.535 -1.471 1.00 2.62 O ATOM 1258 CB VAL B 20 15.853 -6.031 1.630 1.00 2.44 C ATOM 1259 CG1 VAL B 20 15.880 -5.473 3.030 1.00 2.57 C ATOM 1260 CG2 VAL B 20 14.480 -6.579 1.349 1.00 2.33 C ATOM 0 H VAL B 20 16.255 -3.631 2.174 1.00 2.93 H new ATOM 0 HA VAL B 20 17.198 -5.330 0.096 1.00 2.66 H new ATOM 0 HB VAL B 20 16.570 -6.847 1.545 1.00 2.44 H new ATOM 0 HG11 VAL B 20 15.561 -6.242 3.734 1.00 2.57 H new ATOM 0 HG12 VAL B 20 16.893 -5.154 3.275 1.00 2.57 H new ATOM 0 HG13 VAL B 20 15.205 -4.620 3.095 1.00 2.57 H new ATOM 0 HG21 VAL B 20 14.220 -7.317 2.108 1.00 2.33 H new ATOM 0 HG22 VAL B 20 13.753 -5.767 1.369 1.00 2.33 H new ATOM 0 HG23 VAL B 20 14.471 -7.051 0.366 1.00 2.33 H new ATOM 1270 N SER B 21 14.278 -3.868 -0.333 1.00 2.83 N ATOM 1271 CA SER B 21 13.232 -3.702 -1.362 1.00 2.87 C ATOM 1272 C SER B 21 13.865 -3.235 -2.659 1.00 3.09 C ATOM 1273 O SER B 21 13.467 -3.649 -3.750 1.00 3.10 O ATOM 1274 CB SER B 21 12.122 -2.725 -0.945 1.00 3.04 C ATOM 1275 OG SER B 21 11.091 -2.663 -1.933 1.00 3.23 O ATOM 0 H SER B 21 14.210 -3.234 0.463 1.00 2.83 H new ATOM 0 HA SER B 21 12.760 -4.675 -1.495 1.00 2.87 H new ATOM 0 HB2 SER B 21 11.697 -3.038 0.009 1.00 3.04 H new ATOM 0 HB3 SER B 21 12.545 -1.732 -0.794 1.00 3.04 H new ATOM 0 HG SER B 21 10.397 -2.036 -1.642 1.00 3.23 H new ATOM 1281 N ARG B 22 14.879 -2.396 -2.524 1.00 3.32 N ATOM 1282 CA ARG B 22 15.609 -1.907 -3.662 1.00 3.59 C ATOM 1283 C ARG B 22 16.268 -3.103 -4.309 1.00 3.45 C ATOM 1284 O ARG B 22 16.372 -3.194 -5.528 1.00 3.63 O ATOM 1285 CB ARG B 22 16.643 -0.881 -3.196 1.00 3.86 C ATOM 1286 CG ARG B 22 17.972 -0.963 -3.921 1.00 4.07 C ATOM 1287 CD ARG B 22 19.080 -0.314 -3.115 1.00 4.20 C ATOM 1288 NE ARG B 22 18.761 1.066 -2.745 1.00 4.64 N ATOM 1289 CZ ARG B 22 19.641 1.928 -2.241 1.00 4.85 C ATOM 1290 NH1 ARG B 22 20.914 1.581 -2.099 1.00 4.70 N ATOM 1291 NH2 ARG B 22 19.244 3.144 -1.890 1.00 5.40 N ATOM 0 H ARG B 22 15.210 -2.042 -1.627 1.00 3.32 H new ATOM 0 HA ARG B 22 14.958 -1.411 -4.382 1.00 3.59 H new ATOM 0 HB2 ARG B 22 16.231 0.119 -3.329 1.00 3.86 H new ATOM 0 HB3 ARG B 22 16.816 -1.015 -2.128 1.00 3.86 H new ATOM 0 HG2 ARG B 22 18.221 -2.007 -4.111 1.00 4.07 H new ATOM 0 HG3 ARG B 22 17.890 -0.473 -4.891 1.00 4.07 H new ATOM 0 HD2 ARG B 22 19.260 -0.898 -2.212 1.00 4.20 H new ATOM 0 HD3 ARG B 22 20.004 -0.329 -3.693 1.00 4.20 H new ATOM 0 HE ARG B 22 17.803 1.388 -2.882 1.00 4.64 H new ATOM 0 HH11 ARG B 22 21.223 0.649 -2.377 1.00 4.70 H new ATOM 0 HH12 ARG B 22 21.584 2.246 -1.712 1.00 4.70 H new ATOM 0 HH21 ARG B 22 18.268 3.415 -2.007 1.00 5.40 H new ATOM 0 HH22 ARG B 22 19.915 3.808 -1.503 1.00 5.40 H new ATOM 1305 N VAL B 23 16.641 -4.040 -3.446 1.00 3.17 N ATOM 1306 CA VAL B 23 17.282 -5.280 -3.827 1.00 3.05 C ATOM 1307 C VAL B 23 16.313 -6.123 -4.652 1.00 3.00 C ATOM 1308 O VAL B 23 16.621 -6.555 -5.759 1.00 3.18 O ATOM 1309 CB VAL B 23 17.693 -6.053 -2.549 1.00 2.77 C ATOM 1310 CG1 VAL B 23 18.146 -7.459 -2.844 1.00 2.66 C ATOM 1311 CG2 VAL B 23 18.764 -5.303 -1.774 1.00 2.87 C ATOM 0 H VAL B 23 16.500 -3.951 -2.440 1.00 3.17 H new ATOM 0 HA VAL B 23 18.168 -5.068 -4.425 1.00 3.05 H new ATOM 0 HB VAL B 23 16.798 -6.124 -1.931 1.00 2.77 H new ATOM 0 HG11 VAL B 23 18.422 -7.955 -1.914 1.00 2.66 H new ATOM 0 HG12 VAL B 23 17.336 -8.010 -3.322 1.00 2.66 H new ATOM 0 HG13 VAL B 23 19.008 -7.431 -3.510 1.00 2.66 H new ATOM 0 HG21 VAL B 23 19.032 -5.870 -0.882 1.00 2.87 H new ATOM 0 HG22 VAL B 23 19.646 -5.176 -2.402 1.00 2.87 H new ATOM 0 HG23 VAL B 23 18.383 -4.325 -1.481 1.00 2.87 H new ATOM 1321 N VAL B 24 15.123 -6.306 -4.095 1.00 2.81 N ATOM 1322 CA VAL B 24 14.063 -7.079 -4.726 1.00 2.77 C ATOM 1323 C VAL B 24 13.528 -6.410 -5.996 1.00 3.04 C ATOM 1324 O VAL B 24 13.005 -7.081 -6.887 1.00 3.12 O ATOM 1325 CB VAL B 24 12.904 -7.323 -3.721 1.00 2.53 C ATOM 1326 CG1 VAL B 24 11.634 -7.765 -4.432 1.00 2.54 C ATOM 1327 CG2 VAL B 24 13.310 -8.360 -2.678 1.00 2.32 C ATOM 0 H VAL B 24 14.865 -5.920 -3.187 1.00 2.81 H new ATOM 0 HA VAL B 24 14.496 -8.034 -5.022 1.00 2.77 H new ATOM 0 HB VAL B 24 12.698 -6.377 -3.220 1.00 2.53 H new ATOM 0 HG11 VAL B 24 10.844 -7.927 -3.699 1.00 2.54 H new ATOM 0 HG12 VAL B 24 11.323 -6.993 -5.136 1.00 2.54 H new ATOM 0 HG13 VAL B 24 11.823 -8.693 -4.972 1.00 2.54 H new ATOM 0 HG21 VAL B 24 12.486 -8.518 -1.982 1.00 2.32 H new ATOM 0 HG22 VAL B 24 13.552 -9.300 -3.174 1.00 2.32 H new ATOM 0 HG23 VAL B 24 14.183 -8.004 -2.131 1.00 2.32 H new ATOM 1480 N ARG B 35 22.944 -7.926 0.198 1.00 2.50 N ATOM 1481 CA ARG B 35 22.133 -8.811 -0.626 1.00 2.44 C ATOM 1482 C ARG B 35 22.070 -10.196 -0.007 1.00 2.25 C ATOM 1483 O ARG B 35 21.034 -10.851 -0.034 1.00 2.20 O ATOM 1484 CB ARG B 35 22.687 -8.899 -2.046 1.00 2.67 C ATOM 1485 CG ARG B 35 22.169 -7.815 -2.974 1.00 2.98 C ATOM 1486 CD ARG B 35 22.849 -7.879 -4.328 1.00 3.19 C ATOM 1487 NE ARG B 35 24.260 -7.503 -4.247 1.00 3.34 N ATOM 1488 CZ ARG B 35 25.127 -7.642 -5.251 1.00 3.60 C ATOM 1489 NH1 ARG B 35 24.741 -8.181 -6.404 1.00 3.81 N ATOM 1490 NH2 ARG B 35 26.385 -7.246 -5.096 1.00 3.91 N ATOM 0 HA ARG B 35 21.126 -8.396 -0.676 1.00 2.44 H new ATOM 0 HB2 ARG B 35 23.775 -8.841 -2.006 1.00 2.67 H new ATOM 0 HB3 ARG B 35 22.435 -9.873 -2.465 1.00 2.67 H new ATOM 0 HG2 ARG B 35 21.092 -7.925 -3.100 1.00 2.98 H new ATOM 0 HG3 ARG B 35 22.339 -6.837 -2.525 1.00 2.98 H new ATOM 0 HD2 ARG B 35 22.765 -8.889 -4.729 1.00 3.19 H new ATOM 0 HD3 ARG B 35 22.336 -7.216 -5.024 1.00 3.19 H new ATOM 0 HE ARG B 35 24.602 -7.111 -3.370 1.00 3.34 H new ATOM 0 HH11 ARG B 35 23.777 -8.491 -6.525 1.00 3.81 H new ATOM 0 HH12 ARG B 35 25.409 -8.284 -7.168 1.00 3.81 H new ATOM 0 HH21 ARG B 35 26.686 -6.837 -4.211 1.00 3.91 H new ATOM 0 HH22 ARG B 35 27.051 -7.351 -5.862 1.00 3.91 H new ATOM 1504 N GLU B 36 23.179 -10.611 0.578 1.00 2.21 N ATOM 1505 CA GLU B 36 23.268 -11.916 1.211 1.00 2.13 C ATOM 1506 C GLU B 36 22.367 -11.960 2.437 1.00 2.03 C ATOM 1507 O GLU B 36 21.773 -12.986 2.746 1.00 2.06 O ATOM 1508 CB GLU B 36 24.715 -12.228 1.606 1.00 2.14 C ATOM 1509 CG GLU B 36 25.737 -11.879 0.532 1.00 2.40 C ATOM 1510 CD GLU B 36 26.097 -13.056 -0.359 1.00 2.61 C ATOM 1511 OE1 GLU B 36 27.022 -13.820 -0.008 1.00 2.82 O ATOM 1512 OE2 GLU B 36 25.436 -13.239 -1.406 1.00 2.94 O ATOM 0 H GLU B 36 24.036 -10.060 0.628 1.00 2.21 H new ATOM 0 HA GLU B 36 22.937 -12.672 0.498 1.00 2.13 H new ATOM 0 HB2 GLU B 36 24.959 -11.681 2.517 1.00 2.14 H new ATOM 0 HB3 GLU B 36 24.797 -13.289 1.840 1.00 2.14 H new ATOM 0 HG2 GLU B 36 25.344 -11.071 -0.086 1.00 2.40 H new ATOM 0 HG3 GLU B 36 26.642 -11.503 1.010 1.00 2.40 H new ATOM 1519 N LYS B 37 22.254 -10.825 3.117 1.00 2.03 N ATOM 1520 CA LYS B 37 21.432 -10.725 4.315 1.00 2.06 C ATOM 1521 C LYS B 37 19.954 -10.659 3.964 1.00 2.07 C ATOM 1522 O LYS B 37 19.139 -11.335 4.584 1.00 2.14 O ATOM 1523 CB LYS B 37 21.832 -9.500 5.139 1.00 2.19 C ATOM 1524 CG LYS B 37 22.907 -9.792 6.174 1.00 2.53 C ATOM 1525 CD LYS B 37 23.904 -8.649 6.286 1.00 2.52 C ATOM 1526 CE LYS B 37 23.254 -7.370 6.790 1.00 2.77 C ATOM 1527 NZ LYS B 37 22.825 -7.477 8.211 1.00 3.10 N ATOM 0 H LYS B 37 22.724 -9.958 2.857 1.00 2.03 H new ATOM 0 HA LYS B 37 21.601 -11.622 4.910 1.00 2.06 H new ATOM 0 HB2 LYS B 37 22.188 -8.720 4.466 1.00 2.19 H new ATOM 0 HB3 LYS B 37 20.949 -9.107 5.644 1.00 2.19 H new ATOM 0 HG2 LYS B 37 22.441 -9.965 7.144 1.00 2.53 H new ATOM 0 HG3 LYS B 37 23.432 -10.708 5.905 1.00 2.53 H new ATOM 0 HD2 LYS B 37 24.710 -8.936 6.962 1.00 2.52 H new ATOM 0 HD3 LYS B 37 24.356 -8.466 5.311 1.00 2.52 H new ATOM 0 HE2 LYS B 37 23.956 -6.543 6.686 1.00 2.77 H new ATOM 0 HE3 LYS B 37 22.390 -7.135 6.169 1.00 2.77 H new ATOM 0 HZ1 LYS B 37 23.091 -6.610 8.720 1.00 3.10 H new ATOM 0 HZ2 LYS B 37 21.793 -7.601 8.254 1.00 3.10 H new ATOM 0 HZ3 LYS B 37 23.290 -8.295 8.653 1.00 3.10 H new ATOM 1541 N VAL B 38 19.612 -9.854 2.965 1.00 2.07 N ATOM 1542 CA VAL B 38 18.219 -9.723 2.548 1.00 2.08 C ATOM 1543 C VAL B 38 17.729 -11.033 1.934 1.00 2.04 C ATOM 1544 O VAL B 38 16.647 -11.512 2.266 1.00 2.07 O ATOM 1545 CB VAL B 38 18.027 -8.550 1.570 1.00 2.17 C ATOM 1546 CG1 VAL B 38 18.752 -7.315 2.085 1.00 2.33 C ATOM 1547 CG2 VAL B 38 18.494 -8.903 0.177 1.00 2.21 C ATOM 0 H VAL B 38 20.272 -9.287 2.433 1.00 2.07 H new ATOM 0 HA VAL B 38 17.621 -9.505 3.433 1.00 2.08 H new ATOM 0 HB VAL B 38 16.960 -8.334 1.509 1.00 2.17 H new ATOM 0 HG11 VAL B 38 18.610 -6.491 1.385 1.00 2.33 H new ATOM 0 HG12 VAL B 38 18.350 -7.037 3.059 1.00 2.33 H new ATOM 0 HG13 VAL B 38 19.816 -7.531 2.179 1.00 2.33 H new ATOM 0 HG21 VAL B 38 18.342 -8.050 -0.485 1.00 2.21 H new ATOM 0 HG22 VAL B 38 19.553 -9.159 0.202 1.00 2.21 H new ATOM 0 HG23 VAL B 38 17.924 -9.755 -0.193 1.00 2.21 H new ATOM 1557 N GLU B 39 18.539 -11.611 1.045 1.00 2.06 N ATOM 1558 CA GLU B 39 18.205 -12.877 0.414 1.00 2.17 C ATOM 1559 C GLU B 39 18.113 -13.960 1.470 1.00 2.25 C ATOM 1560 O GLU B 39 17.254 -14.830 1.391 1.00 2.39 O ATOM 1561 CB GLU B 39 19.205 -13.256 -0.683 1.00 2.31 C ATOM 1562 CG GLU B 39 18.852 -12.652 -2.036 1.00 2.51 C ATOM 1563 CD GLU B 39 19.470 -13.388 -3.215 1.00 2.75 C ATOM 1564 OE1 GLU B 39 19.881 -14.558 -3.037 1.00 2.96 O ATOM 1565 OE2 GLU B 39 19.571 -12.800 -4.313 1.00 3.00 O ATOM 0 H GLU B 39 19.432 -11.217 0.749 1.00 2.06 H new ATOM 0 HA GLU B 39 17.237 -12.770 -0.075 1.00 2.17 H new ATOM 0 HB2 GLU B 39 20.201 -12.924 -0.391 1.00 2.31 H new ATOM 0 HB3 GLU B 39 19.244 -14.342 -0.774 1.00 2.31 H new ATOM 0 HG2 GLU B 39 17.768 -12.647 -2.150 1.00 2.51 H new ATOM 0 HG3 GLU B 39 19.179 -11.612 -2.056 1.00 2.51 H new ATOM 1572 N ALA B 40 18.997 -13.906 2.470 1.00 2.22 N ATOM 1573 CA ALA B 40 18.938 -14.872 3.553 1.00 2.38 C ATOM 1574 C ALA B 40 17.627 -14.694 4.280 1.00 2.45 C ATOM 1575 O ALA B 40 16.850 -15.629 4.413 1.00 2.65 O ATOM 1576 CB ALA B 40 20.078 -14.701 4.543 1.00 2.37 C ATOM 0 H ALA B 40 19.745 -13.216 2.546 1.00 2.22 H new ATOM 0 HA ALA B 40 19.024 -15.869 3.122 1.00 2.38 H new ATOM 0 HB1 ALA B 40 19.989 -15.447 5.333 1.00 2.37 H new ATOM 0 HB2 ALA B 40 21.030 -14.830 4.028 1.00 2.37 H new ATOM 0 HB3 ALA B 40 20.034 -13.703 4.979 1.00 2.37 H new ATOM 1582 N ALA B 41 17.376 -13.463 4.710 1.00 2.34 N ATOM 1583 CA ALA B 41 16.166 -13.132 5.431 1.00 2.45 C ATOM 1584 C ALA B 41 14.907 -13.600 4.716 1.00 2.47 C ATOM 1585 O ALA B 41 14.074 -14.285 5.306 1.00 2.68 O ATOM 1586 CB ALA B 41 16.110 -11.642 5.640 1.00 2.39 C ATOM 0 H ALA B 41 18.006 -12.674 4.567 1.00 2.34 H new ATOM 0 HA ALA B 41 16.199 -13.655 6.387 1.00 2.45 H new ATOM 0 HB1 ALA B 41 15.201 -11.385 6.183 1.00 2.39 H new ATOM 0 HB2 ALA B 41 16.979 -11.322 6.215 1.00 2.39 H new ATOM 0 HB3 ALA B 41 16.110 -11.139 4.673 1.00 2.39 H new ATOM 1592 N MET B 42 14.776 -13.257 3.446 1.00 2.31 N ATOM 1593 CA MET B 42 13.607 -13.654 2.679 1.00 2.35 C ATOM 1594 C MET B 42 13.564 -15.172 2.528 1.00 2.59 C ATOM 1595 O MET B 42 12.495 -15.769 2.506 1.00 2.74 O ATOM 1596 CB MET B 42 13.549 -12.961 1.314 1.00 2.21 C ATOM 1597 CG MET B 42 14.762 -13.195 0.448 1.00 2.23 C ATOM 1598 SD MET B 42 14.776 -12.124 -0.996 1.00 2.21 S ATOM 1599 CE MET B 42 14.716 -10.540 -0.169 1.00 2.06 C ATOM 0 H MET B 42 15.460 -12.708 2.926 1.00 2.31 H new ATOM 0 HA MET B 42 12.724 -13.332 3.232 1.00 2.35 H new ATOM 0 HB2 MET B 42 12.664 -13.308 0.781 1.00 2.21 H new ATOM 0 HB3 MET B 42 13.429 -11.889 1.469 1.00 2.21 H new ATOM 0 HG2 MET B 42 15.665 -13.024 1.035 1.00 2.23 H new ATOM 0 HG3 MET B 42 14.783 -14.236 0.127 1.00 2.23 H new ATOM 0 HE1 MET B 42 15.134 -9.773 -0.821 1.00 2.06 H new ATOM 0 HE2 MET B 42 13.681 -10.292 0.067 1.00 2.06 H new ATOM 0 HE3 MET B 42 15.296 -10.588 0.752 1.00 2.06 H new ATOM 1609 N ALA B 43 14.737 -15.795 2.445 1.00 2.65 N ATOM 1610 CA ALA B 43 14.816 -17.241 2.265 1.00 2.94 C ATOM 1611 C ALA B 43 14.387 -17.973 3.527 1.00 3.17 C ATOM 1612 O ALA B 43 13.646 -18.953 3.468 1.00 3.43 O ATOM 1613 CB ALA B 43 16.221 -17.662 1.864 1.00 2.97 C ATOM 0 H ALA B 43 15.640 -15.324 2.499 1.00 2.65 H new ATOM 0 HA ALA B 43 14.131 -17.512 1.462 1.00 2.94 H new ATOM 0 HB1 ALA B 43 16.254 -18.744 1.736 1.00 2.97 H new ATOM 0 HB2 ALA B 43 16.492 -17.177 0.926 1.00 2.97 H new ATOM 0 HB3 ALA B 43 16.925 -17.367 2.642 1.00 2.97 H new ATOM 1619 N GLU B 44 14.848 -17.479 4.667 1.00 3.13 N ATOM 1620 CA GLU B 44 14.532 -18.086 5.951 1.00 3.41 C ATOM 1621 C GLU B 44 13.065 -17.925 6.278 1.00 3.51 C ATOM 1622 O GLU B 44 12.415 -18.857 6.750 1.00 3.81 O ATOM 1623 CB GLU B 44 15.350 -17.434 7.053 1.00 3.38 C ATOM 1624 CG GLU B 44 16.822 -17.321 6.739 1.00 3.23 C ATOM 1625 CD GLU B 44 17.613 -18.559 7.116 1.00 3.42 C ATOM 1626 OE1 GLU B 44 17.058 -19.680 7.050 1.00 3.67 O ATOM 1627 OE2 GLU B 44 18.795 -18.416 7.494 1.00 3.57 O ATOM 0 H GLU B 44 15.446 -16.655 4.728 1.00 3.13 H new ATOM 0 HA GLU B 44 14.771 -19.147 5.885 1.00 3.41 H new ATOM 0 HB2 GLU B 44 14.952 -16.438 7.246 1.00 3.38 H new ATOM 0 HB3 GLU B 44 15.228 -18.009 7.971 1.00 3.38 H new ATOM 0 HG2 GLU B 44 16.945 -17.130 5.673 1.00 3.23 H new ATOM 0 HG3 GLU B 44 17.234 -16.461 7.266 1.00 3.23 H new ATOM 1634 N LEU B 45 12.548 -16.734 6.029 1.00 3.28 N ATOM 1635 CA LEU B 45 11.148 -16.451 6.309 1.00 3.36 C ATOM 1636 C LEU B 45 10.250 -17.000 5.204 1.00 3.35 C ATOM 1637 O LEU B 45 9.025 -16.907 5.291 1.00 3.40 O ATOM 1638 CB LEU B 45 10.926 -14.941 6.456 1.00 3.17 C ATOM 1639 CG LEU B 45 11.954 -14.195 7.315 1.00 3.15 C ATOM 1640 CD1 LEU B 45 11.451 -12.801 7.656 1.00 3.11 C ATOM 1641 CD2 LEU B 45 12.283 -14.983 8.575 1.00 3.47 C ATOM 0 H LEU B 45 13.071 -15.951 5.636 1.00 3.28 H new ATOM 0 HA LEU B 45 10.887 -16.943 7.246 1.00 3.36 H new ATOM 0 HB2 LEU B 45 10.920 -14.495 5.461 1.00 3.17 H new ATOM 0 HB3 LEU B 45 9.937 -14.778 6.884 1.00 3.17 H new ATOM 0 HG LEU B 45 12.874 -14.092 6.739 1.00 3.15 H new ATOM 0 HD11 LEU B 45 12.193 -12.286 8.266 1.00 3.11 H new ATOM 0 HD12 LEU B 45 11.284 -12.240 6.737 1.00 3.11 H new ATOM 0 HD13 LEU B 45 10.515 -12.877 8.210 1.00 3.11 H new ATOM 0 HD21 LEU B 45 13.014 -14.433 9.167 1.00 3.47 H new ATOM 0 HD22 LEU B 45 11.375 -15.127 9.161 1.00 3.47 H new ATOM 0 HD23 LEU B 45 12.695 -15.954 8.300 1.00 3.47 H new