USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=18 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 Single : A 5 THR OG1 : rot 39:sc= 1.5 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -165:sc= 1.24 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 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.376 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 37:sc= 0.232 USER MOD Single : A 37 LYS NZ :NH3+ 131:sc= 1.23 (180deg=-0.0094) USER MOD Single : A 42 MET CE :methyl 152:sc= -2.6 (180deg=-5.26!) USER MOD Single : A 46 ASN : amide:sc= -0.0625 X(o=-0.062,f=0) USER MOD Single : B 5 THR OG1 : rot 103:sc= 1.24 USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 12 TYR OH : rot -162:sc= 0.844 USER MOD Single : B 16 SER OG : rot 180:sc= 0.034 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 18 GLN : amide:sc= -2.38! K(o=-2.4!,f=-0.86) USER MOD Single : B 19 THR OG1 : rot -150:sc= -1.34 USER MOD Single : B 21 SER OG : rot 180:sc= -0.0685 USER MOD Single : B 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 42 MET CE :methyl 155:sc= -1.96 (180deg=-5.39!) USER MOD ----------------------------------------------------------------- ATOM 72 N THR A 5 -6.945 -0.271 -10.743 1.00 3.14 N ATOM 73 CA THR A 5 -6.850 -0.115 -9.317 1.00 3.01 C ATOM 74 C THR A 5 -8.268 -0.169 -8.802 1.00 2.85 C ATOM 75 O THR A 5 -9.203 0.028 -9.577 1.00 2.89 O ATOM 76 CB THR A 5 -6.171 1.214 -8.935 1.00 3.29 C ATOM 77 OG1 THR A 5 -5.828 1.949 -10.117 1.00 3.55 O ATOM 78 CG2 THR A 5 -4.914 0.959 -8.122 1.00 3.52 C ATOM 0 HA THR A 5 -6.234 -0.899 -8.877 1.00 3.01 H new ATOM 0 HB THR A 5 -6.872 1.793 -8.334 1.00 3.29 H new ATOM 0 HG1 THR A 5 -6.540 1.848 -10.783 1.00 3.55 H new ATOM 0 HG21 THR A 5 -4.449 1.910 -7.862 1.00 3.52 H new ATOM 0 HG22 THR A 5 -5.173 0.421 -7.210 1.00 3.52 H new ATOM 0 HG23 THR A 5 -4.216 0.363 -8.709 1.00 3.52 H new ATOM 86 N LEU A 6 -8.461 -0.450 -7.536 1.00 2.72 N ATOM 87 CA LEU A 6 -9.815 -0.539 -7.018 1.00 2.62 C ATOM 88 C LEU A 6 -10.599 0.761 -7.230 1.00 2.85 C ATOM 89 O LEU A 6 -11.826 0.753 -7.299 1.00 2.79 O ATOM 90 CB LEU A 6 -9.793 -0.944 -5.559 1.00 2.55 C ATOM 91 CG LEU A 6 -10.286 -2.353 -5.296 1.00 2.31 C ATOM 92 CD1 LEU A 6 -10.440 -2.591 -3.805 1.00 2.37 C ATOM 93 CD2 LEU A 6 -11.598 -2.596 -6.027 1.00 2.25 C ATOM 0 H LEU A 6 -7.721 -0.618 -6.855 1.00 2.72 H new ATOM 0 HA LEU A 6 -10.339 -1.311 -7.582 1.00 2.62 H new ATOM 0 HB2 LEU A 6 -8.774 -0.852 -5.184 1.00 2.55 H new ATOM 0 HB3 LEU A 6 -10.406 -0.245 -4.991 1.00 2.55 H new ATOM 0 HG LEU A 6 -9.549 -3.061 -5.675 1.00 2.31 H new ATOM 0 HD11 LEU A 6 -10.795 -3.607 -3.634 1.00 2.37 H new ATOM 0 HD12 LEU A 6 -9.477 -2.455 -3.313 1.00 2.37 H new ATOM 0 HD13 LEU A 6 -11.159 -1.882 -3.396 1.00 2.37 H new ATOM 0 HD21 LEU A 6 -11.942 -3.612 -5.830 1.00 2.25 H new ATOM 0 HD22 LEU A 6 -12.347 -1.885 -5.677 1.00 2.25 H new ATOM 0 HD23 LEU A 6 -11.447 -2.465 -7.099 1.00 2.25 H new ATOM 105 N TYR A 7 -9.871 1.864 -7.353 1.00 3.13 N ATOM 106 CA TYR A 7 -10.475 3.183 -7.591 1.00 3.41 C ATOM 107 C TYR A 7 -11.169 3.216 -8.952 1.00 3.42 C ATOM 108 O TYR A 7 -12.230 3.815 -9.126 1.00 3.50 O ATOM 109 CB TYR A 7 -9.401 4.277 -7.574 1.00 3.74 C ATOM 110 CG TYR A 7 -9.050 4.819 -6.209 1.00 3.86 C ATOM 111 CD1 TYR A 7 -9.998 5.455 -5.413 1.00 3.98 C ATOM 112 CD2 TYR A 7 -7.752 4.717 -5.729 1.00 3.89 C ATOM 113 CE1 TYR A 7 -9.656 5.968 -4.178 1.00 4.16 C ATOM 114 CE2 TYR A 7 -7.405 5.232 -4.498 1.00 4.04 C ATOM 115 CZ TYR A 7 -8.360 5.857 -3.726 1.00 4.20 C ATOM 116 OH TYR A 7 -8.017 6.375 -2.502 1.00 4.39 O ATOM 0 H TYR A 7 -8.853 1.878 -7.292 1.00 3.13 H new ATOM 0 HA TYR A 7 -11.201 3.362 -6.798 1.00 3.41 H new ATOM 0 HB2 TYR A 7 -8.495 3.880 -8.033 1.00 3.74 H new ATOM 0 HB3 TYR A 7 -9.739 5.104 -8.199 1.00 3.74 H new ATOM 0 HD1 TYR A 7 -11.014 5.548 -5.766 1.00 3.98 H new ATOM 0 HD2 TYR A 7 -7.001 4.226 -6.330 1.00 3.89 H new ATOM 0 HE1 TYR A 7 -10.403 6.455 -3.568 1.00 4.16 H new ATOM 0 HE2 TYR A 7 -6.390 5.146 -4.141 1.00 4.04 H new ATOM 0 HH TYR A 7 -7.066 6.212 -2.333 1.00 4.39 H new ATOM 126 N ASP A 8 -10.540 2.535 -9.893 1.00 3.37 N ATOM 127 CA ASP A 8 -10.982 2.450 -11.279 1.00 3.45 C ATOM 128 C ASP A 8 -12.299 1.717 -11.358 1.00 3.21 C ATOM 129 O ASP A 8 -13.235 2.159 -12.021 1.00 3.31 O ATOM 130 CB ASP A 8 -9.919 1.715 -12.113 1.00 3.49 C ATOM 131 CG ASP A 8 -8.587 2.438 -12.176 1.00 3.79 C ATOM 132 OD1 ASP A 8 -8.017 2.728 -11.107 1.00 3.72 O ATOM 133 OD2 ASP A 8 -8.082 2.678 -13.292 1.00 4.13 O ATOM 0 H ASP A 8 -9.684 2.011 -9.712 1.00 3.37 H new ATOM 0 HA ASP A 8 -11.117 3.456 -11.675 1.00 3.45 H new ATOM 0 HB2 ASP A 8 -9.764 0.721 -11.693 1.00 3.49 H new ATOM 0 HB3 ASP A 8 -10.296 1.577 -13.126 1.00 3.49 H new ATOM 138 N VAL A 9 -12.369 0.600 -10.651 1.00 2.91 N ATOM 139 CA VAL A 9 -13.559 -0.211 -10.638 1.00 2.70 C ATOM 140 C VAL A 9 -14.666 0.535 -9.935 1.00 2.72 C ATOM 141 O VAL A 9 -15.809 0.532 -10.361 1.00 2.70 O ATOM 142 CB VAL A 9 -13.302 -1.544 -9.924 1.00 2.43 C ATOM 143 CG1 VAL A 9 -14.564 -2.363 -9.853 1.00 2.28 C ATOM 144 CG2 VAL A 9 -12.205 -2.322 -10.622 1.00 2.45 C ATOM 0 H VAL A 9 -11.606 0.239 -10.078 1.00 2.91 H new ATOM 0 HA VAL A 9 -13.849 -0.421 -11.667 1.00 2.70 H new ATOM 0 HB VAL A 9 -12.976 -1.326 -8.907 1.00 2.43 H new ATOM 0 HG11 VAL A 9 -14.359 -3.304 -9.343 1.00 2.28 H new ATOM 0 HG12 VAL A 9 -15.326 -1.811 -9.303 1.00 2.28 H new ATOM 0 HG13 VAL A 9 -14.922 -2.568 -10.862 1.00 2.28 H new ATOM 0 HG21 VAL A 9 -12.038 -3.264 -10.100 1.00 2.45 H new ATOM 0 HG22 VAL A 9 -12.501 -2.525 -11.651 1.00 2.45 H new ATOM 0 HG23 VAL A 9 -11.285 -1.737 -10.618 1.00 2.45 H new ATOM 154 N ALA A 10 -14.286 1.188 -8.859 1.00 2.80 N ATOM 155 CA ALA A 10 -15.216 1.956 -8.048 1.00 2.91 C ATOM 156 C ALA A 10 -15.901 3.045 -8.861 1.00 3.14 C ATOM 157 O ALA A 10 -17.125 3.181 -8.832 1.00 3.12 O ATOM 158 CB ALA A 10 -14.460 2.547 -6.878 1.00 3.09 C ATOM 0 H ALA A 10 -13.325 1.204 -8.518 1.00 2.80 H new ATOM 0 HA ALA A 10 -16.003 1.296 -7.684 1.00 2.91 H new ATOM 0 HB1 ALA A 10 -15.144 3.127 -6.259 1.00 3.09 H new ATOM 0 HB2 ALA A 10 -14.024 1.744 -6.283 1.00 3.09 H new ATOM 0 HB3 ALA A 10 -13.666 3.196 -7.248 1.00 3.09 H new ATOM 164 N GLU A 11 -15.112 3.779 -9.623 1.00 3.37 N ATOM 165 CA GLU A 11 -15.643 4.865 -10.438 1.00 3.64 C ATOM 166 C GLU A 11 -16.517 4.290 -11.538 1.00 3.52 C ATOM 167 O GLU A 11 -17.646 4.731 -11.759 1.00 3.57 O ATOM 168 CB GLU A 11 -14.504 5.699 -11.039 1.00 3.95 C ATOM 169 CG GLU A 11 -14.621 7.193 -10.771 1.00 4.31 C ATOM 170 CD GLU A 11 -15.600 7.892 -11.697 1.00 4.89 C ATOM 171 OE1 GLU A 11 -15.271 8.085 -12.884 1.00 5.24 O ATOM 172 OE2 GLU A 11 -16.717 8.238 -11.247 1.00 5.23 O ATOM 0 H GLU A 11 -14.103 3.647 -9.697 1.00 3.37 H new ATOM 0 HA GLU A 11 -16.243 5.521 -9.808 1.00 3.64 H new ATOM 0 HB2 GLU A 11 -13.555 5.342 -10.638 1.00 3.95 H new ATOM 0 HB3 GLU A 11 -14.477 5.535 -12.116 1.00 3.95 H new ATOM 0 HG2 GLU A 11 -14.934 7.347 -9.738 1.00 4.31 H new ATOM 0 HG3 GLU A 11 -13.638 7.653 -10.878 1.00 4.31 H new ATOM 179 N TYR A 12 -15.967 3.299 -12.220 1.00 3.40 N ATOM 180 CA TYR A 12 -16.648 2.622 -13.308 1.00 3.35 C ATOM 181 C TYR A 12 -17.928 1.930 -12.830 1.00 3.08 C ATOM 182 O TYR A 12 -18.872 1.761 -13.601 1.00 3.11 O ATOM 183 CB TYR A 12 -15.694 1.605 -13.922 1.00 3.31 C ATOM 184 CG TYR A 12 -16.192 0.964 -15.189 1.00 3.39 C ATOM 185 CD1 TYR A 12 -16.320 1.688 -16.366 1.00 3.70 C ATOM 186 CD2 TYR A 12 -16.513 -0.377 -15.203 1.00 3.19 C ATOM 187 CE1 TYR A 12 -16.762 1.083 -17.525 1.00 3.82 C ATOM 188 CE2 TYR A 12 -16.952 -0.997 -16.353 1.00 3.34 C ATOM 189 CZ TYR A 12 -17.076 -0.260 -17.519 1.00 3.64 C ATOM 190 OH TYR A 12 -17.502 -0.864 -18.679 1.00 3.82 O ATOM 0 H TYR A 12 -15.031 2.941 -12.032 1.00 3.40 H new ATOM 0 HA TYR A 12 -16.942 3.361 -14.054 1.00 3.35 H new ATOM 0 HB2 TYR A 12 -14.743 2.097 -14.129 1.00 3.31 H new ATOM 0 HB3 TYR A 12 -15.496 0.823 -13.189 1.00 3.31 H new ATOM 0 HD1 TYR A 12 -16.070 2.739 -16.375 1.00 3.70 H new ATOM 0 HD2 TYR A 12 -16.418 -0.953 -14.294 1.00 3.19 H new ATOM 0 HE1 TYR A 12 -16.862 1.659 -18.433 1.00 3.82 H new ATOM 0 HE2 TYR A 12 -17.197 -2.049 -16.345 1.00 3.34 H new ATOM 0 HH TYR A 12 -17.906 -1.732 -18.467 1.00 3.82 H new ATOM 200 N ALA A 13 -17.967 1.538 -11.557 1.00 2.87 N ATOM 201 CA ALA A 13 -19.139 0.860 -11.016 1.00 2.66 C ATOM 202 C ALA A 13 -20.164 1.889 -10.577 1.00 2.78 C ATOM 203 O ALA A 13 -21.368 1.636 -10.565 1.00 2.70 O ATOM 204 CB ALA A 13 -18.748 0.001 -9.836 1.00 2.47 C ATOM 0 H ALA A 13 -17.209 1.677 -10.889 1.00 2.87 H new ATOM 0 HA ALA A 13 -19.568 0.224 -11.790 1.00 2.66 H new ATOM 0 HB1 ALA A 13 -19.632 -0.500 -9.442 1.00 2.47 H new ATOM 0 HB2 ALA A 13 -18.020 -0.745 -10.155 1.00 2.47 H new ATOM 0 HB3 ALA A 13 -18.309 0.627 -9.060 1.00 2.47 H new ATOM 210 N GLY A 14 -19.659 3.059 -10.217 1.00 3.02 N ATOM 211 CA GLY A 14 -20.504 4.148 -9.792 1.00 3.22 C ATOM 212 C GLY A 14 -20.750 4.092 -8.313 1.00 3.21 C ATOM 213 O GLY A 14 -21.830 4.427 -7.824 1.00 3.28 O ATOM 0 H GLY A 14 -18.662 3.273 -10.213 1.00 3.02 H new ATOM 0 HA2 GLY A 14 -20.037 5.098 -10.051 1.00 3.22 H new ATOM 0 HA3 GLY A 14 -21.454 4.105 -10.324 1.00 3.22 H new ATOM 217 N VAL A 15 -19.730 3.644 -7.608 1.00 3.16 N ATOM 218 CA VAL A 15 -19.783 3.482 -6.165 1.00 3.22 C ATOM 219 C VAL A 15 -18.476 3.926 -5.544 1.00 3.39 C ATOM 220 O VAL A 15 -17.429 3.808 -6.172 1.00 3.33 O ATOM 221 CB VAL A 15 -20.061 2.026 -5.795 1.00 2.96 C ATOM 222 CG1 VAL A 15 -21.513 1.694 -6.025 1.00 2.89 C ATOM 223 CG2 VAL A 15 -19.191 1.127 -6.627 1.00 2.72 C ATOM 0 H VAL A 15 -18.835 3.380 -8.021 1.00 3.16 H new ATOM 0 HA VAL A 15 -20.594 4.101 -5.780 1.00 3.22 H new ATOM 0 HB VAL A 15 -19.836 1.876 -4.739 1.00 2.96 H new ATOM 0 HG11 VAL A 15 -21.695 0.653 -5.757 1.00 2.89 H new ATOM 0 HG12 VAL A 15 -22.136 2.342 -5.409 1.00 2.89 H new ATOM 0 HG13 VAL A 15 -21.759 1.846 -7.076 1.00 2.89 H new ATOM 0 HG21 VAL A 15 -19.387 0.087 -6.365 1.00 2.72 H new ATOM 0 HG22 VAL A 15 -19.411 1.283 -7.683 1.00 2.72 H new ATOM 0 HG23 VAL A 15 -18.143 1.358 -6.437 1.00 2.72 H new ATOM 233 N SER A 16 -18.527 4.476 -4.341 1.00 3.63 N ATOM 234 CA SER A 16 -17.308 4.928 -3.698 1.00 3.82 C ATOM 235 C SER A 16 -16.302 3.793 -3.596 1.00 3.58 C ATOM 236 O SER A 16 -16.664 2.620 -3.487 1.00 3.34 O ATOM 237 CB SER A 16 -17.588 5.514 -2.322 1.00 4.13 C ATOM 238 OG SER A 16 -18.590 6.513 -2.397 1.00 4.34 O ATOM 0 H SER A 16 -19.381 4.617 -3.801 1.00 3.63 H new ATOM 0 HA SER A 16 -16.883 5.718 -4.317 1.00 3.82 H new ATOM 0 HB2 SER A 16 -17.906 4.723 -1.643 1.00 4.13 H new ATOM 0 HB3 SER A 16 -16.673 5.940 -1.910 1.00 4.13 H new ATOM 0 HG SER A 16 -18.757 6.876 -1.502 1.00 4.34 H new ATOM 244 N TYR A 17 -15.050 4.169 -3.644 1.00 3.68 N ATOM 245 CA TYR A 17 -13.936 3.238 -3.564 1.00 3.49 C ATOM 246 C TYR A 17 -14.074 2.282 -2.392 1.00 3.42 C ATOM 247 O TYR A 17 -13.990 1.066 -2.547 1.00 3.16 O ATOM 248 CB TYR A 17 -12.667 4.048 -3.404 1.00 3.71 C ATOM 249 CG TYR A 17 -11.469 3.200 -3.151 1.00 3.56 C ATOM 250 CD1 TYR A 17 -10.939 2.447 -4.171 1.00 3.31 C ATOM 251 CD2 TYR A 17 -10.871 3.150 -1.901 1.00 3.69 C ATOM 252 CE1 TYR A 17 -9.846 1.666 -3.970 1.00 3.18 C ATOM 253 CE2 TYR A 17 -9.766 2.362 -1.688 1.00 3.55 C ATOM 254 CZ TYR A 17 -9.255 1.621 -2.731 1.00 3.28 C ATOM 255 OH TYR A 17 -8.154 0.835 -2.538 1.00 3.16 O ATOM 0 H TYR A 17 -14.763 5.143 -3.741 1.00 3.68 H new ATOM 0 HA TYR A 17 -13.915 2.635 -4.472 1.00 3.49 H new ATOM 0 HB2 TYR A 17 -12.504 4.640 -4.304 1.00 3.71 H new ATOM 0 HB3 TYR A 17 -12.791 4.749 -2.579 1.00 3.71 H new ATOM 0 HD1 TYR A 17 -11.399 2.477 -5.148 1.00 3.31 H new ATOM 0 HD2 TYR A 17 -11.277 3.735 -1.089 1.00 3.69 H new ATOM 0 HE1 TYR A 17 -9.442 1.081 -4.783 1.00 3.18 H new ATOM 0 HE2 TYR A 17 -9.303 2.324 -0.713 1.00 3.55 H new ATOM 0 HH TYR A 17 -7.855 0.914 -1.608 1.00 3.16 H new ATOM 265 N GLN A 18 -14.313 2.854 -1.229 1.00 3.70 N ATOM 266 CA GLN A 18 -14.457 2.088 0.004 1.00 3.76 C ATOM 267 C GLN A 18 -15.646 1.123 -0.058 1.00 3.60 C ATOM 268 O GLN A 18 -15.670 0.118 0.653 1.00 3.59 O ATOM 269 CB GLN A 18 -14.583 3.034 1.200 1.00 4.16 C ATOM 270 CG GLN A 18 -14.779 4.491 0.811 1.00 4.57 C ATOM 271 CD GLN A 18 -15.139 5.368 1.985 1.00 5.01 C ATOM 272 OE1 GLN A 18 -14.270 5.846 2.708 1.00 5.50 O ATOM 273 NE2 GLN A 18 -16.427 5.597 2.173 1.00 5.22 N ATOM 0 H GLN A 18 -14.414 3.862 -1.106 1.00 3.70 H new ATOM 0 HA GLN A 18 -13.560 1.481 0.127 1.00 3.76 H new ATOM 0 HB2 GLN A 18 -15.424 2.716 1.816 1.00 4.16 H new ATOM 0 HB3 GLN A 18 -13.687 2.949 1.815 1.00 4.16 H new ATOM 0 HG2 GLN A 18 -13.864 4.865 0.351 1.00 4.57 H new ATOM 0 HG3 GLN A 18 -15.565 4.559 0.059 1.00 4.57 H new ATOM 0 HE21 GLN A 18 -17.116 5.179 1.548 1.00 5.22 H new ATOM 0 HE22 GLN A 18 -16.732 6.192 2.944 1.00 5.22 H new ATOM 282 N THR A 19 -16.619 1.423 -0.912 1.00 3.52 N ATOM 283 CA THR A 19 -17.785 0.575 -1.073 1.00 3.39 C ATOM 284 C THR A 19 -17.382 -0.754 -1.693 1.00 3.07 C ATOM 285 O THR A 19 -17.522 -1.808 -1.073 1.00 3.08 O ATOM 286 CB THR A 19 -18.837 1.272 -1.963 1.00 3.36 C ATOM 287 OG1 THR A 19 -18.992 2.629 -1.529 1.00 3.65 O ATOM 288 CG2 THR A 19 -20.173 0.559 -1.906 1.00 3.31 C ATOM 0 H THR A 19 -16.619 2.253 -1.505 1.00 3.52 H new ATOM 0 HA THR A 19 -18.221 0.393 -0.091 1.00 3.39 H new ATOM 0 HB THR A 19 -18.489 1.244 -2.996 1.00 3.36 H new ATOM 0 HG1 THR A 19 -19.657 3.078 -2.091 1.00 3.65 H new ATOM 0 HG21 THR A 19 -20.889 1.077 -2.544 1.00 3.31 H new ATOM 0 HG22 THR A 19 -20.053 -0.467 -2.254 1.00 3.31 H new ATOM 0 HG23 THR A 19 -20.539 0.554 -0.879 1.00 3.31 H new ATOM 296 N VAL A 20 -16.846 -0.689 -2.904 1.00 2.85 N ATOM 297 CA VAL A 20 -16.418 -1.875 -3.623 1.00 2.58 C ATOM 298 C VAL A 20 -15.197 -2.509 -2.968 1.00 2.57 C ATOM 299 O VAL A 20 -14.992 -3.717 -3.062 1.00 2.46 O ATOM 300 CB VAL A 20 -16.193 -1.587 -5.129 1.00 2.42 C ATOM 301 CG1 VAL A 20 -16.489 -0.138 -5.454 1.00 2.61 C ATOM 302 CG2 VAL A 20 -14.801 -1.932 -5.611 1.00 2.31 C ATOM 0 H VAL A 20 -16.697 0.183 -3.411 1.00 2.85 H new ATOM 0 HA VAL A 20 -17.227 -2.603 -3.565 1.00 2.58 H new ATOM 0 HB VAL A 20 -16.889 -2.240 -5.656 1.00 2.42 H new ATOM 0 HG11 VAL A 20 -16.323 0.038 -6.517 1.00 2.61 H new ATOM 0 HG12 VAL A 20 -17.527 0.086 -5.207 1.00 2.61 H new ATOM 0 HG13 VAL A 20 -15.830 0.507 -4.873 1.00 2.61 H new ATOM 0 HG21 VAL A 20 -14.717 -1.704 -6.674 1.00 2.31 H new ATOM 0 HG22 VAL A 20 -14.068 -1.347 -5.055 1.00 2.31 H new ATOM 0 HG23 VAL A 20 -14.614 -2.994 -5.452 1.00 2.31 H new ATOM 312 N SER A 21 -14.383 -1.691 -2.318 1.00 2.73 N ATOM 313 CA SER A 21 -13.211 -2.193 -1.612 1.00 2.74 C ATOM 314 C SER A 21 -13.651 -3.203 -0.555 1.00 2.85 C ATOM 315 O SER A 21 -13.041 -4.264 -0.393 1.00 2.78 O ATOM 316 CB SER A 21 -12.439 -1.036 -0.964 1.00 2.97 C ATOM 317 OG SER A 21 -11.263 -1.490 -0.316 1.00 3.19 O ATOM 0 H SER A 21 -14.510 -0.680 -2.264 1.00 2.73 H new ATOM 0 HA SER A 21 -12.547 -2.685 -2.322 1.00 2.74 H new ATOM 0 HB2 SER A 21 -12.175 -0.303 -1.726 1.00 2.97 H new ATOM 0 HB3 SER A 21 -13.080 -0.529 -0.242 1.00 2.97 H new ATOM 0 HG SER A 21 -10.795 -0.728 0.084 1.00 3.19 H new ATOM 323 N ARG A 22 -14.745 -2.880 0.133 1.00 3.06 N ATOM 324 CA ARG A 22 -15.303 -3.743 1.152 1.00 3.25 C ATOM 325 C ARG A 22 -15.898 -4.970 0.481 1.00 3.12 C ATOM 326 O ARG A 22 -15.905 -6.065 1.033 1.00 3.25 O ATOM 327 CB ARG A 22 -16.374 -2.976 1.945 1.00 3.54 C ATOM 328 CG ARG A 22 -17.601 -3.802 2.297 1.00 3.73 C ATOM 329 CD ARG A 22 -18.888 -2.998 2.156 1.00 3.83 C ATOM 330 NE ARG A 22 -18.824 -1.723 2.877 1.00 3.92 N ATOM 331 CZ ARG A 22 -19.893 -1.034 3.292 1.00 4.17 C ATOM 332 NH1 ARG A 22 -21.120 -1.497 3.078 1.00 4.31 N ATOM 333 NH2 ARG A 22 -19.735 0.119 3.932 1.00 4.44 N ATOM 0 H ARG A 22 -15.263 -2.012 -0.006 1.00 3.06 H new ATOM 0 HA ARG A 22 -14.527 -4.061 1.848 1.00 3.25 H new ATOM 0 HB2 ARG A 22 -15.928 -2.599 2.865 1.00 3.54 H new ATOM 0 HB3 ARG A 22 -16.688 -2.109 1.364 1.00 3.54 H new ATOM 0 HG2 ARG A 22 -17.647 -4.677 1.649 1.00 3.73 H new ATOM 0 HG3 ARG A 22 -17.511 -4.167 3.320 1.00 3.73 H new ATOM 0 HD2 ARG A 22 -19.082 -2.808 1.100 1.00 3.83 H new ATOM 0 HD3 ARG A 22 -19.725 -3.586 2.533 1.00 3.83 H new ATOM 0 HE ARG A 22 -17.902 -1.335 3.076 1.00 3.92 H new ATOM 0 HH11 ARG A 22 -21.253 -2.385 2.594 1.00 4.31 H new ATOM 0 HH12 ARG A 22 -21.929 -0.965 3.398 1.00 4.31 H new ATOM 0 HH21 ARG A 22 -18.798 0.480 4.108 1.00 4.44 H new ATOM 0 HH22 ARG A 22 -20.551 0.643 4.248 1.00 4.44 H new ATOM 347 N VAL A 23 -16.378 -4.751 -0.734 1.00 2.91 N ATOM 348 CA VAL A 23 -16.998 -5.785 -1.534 1.00 2.82 C ATOM 349 C VAL A 23 -15.976 -6.840 -1.930 1.00 2.72 C ATOM 350 O VAL A 23 -16.181 -8.033 -1.726 1.00 2.86 O ATOM 351 CB VAL A 23 -17.629 -5.173 -2.804 1.00 2.62 C ATOM 352 CG1 VAL A 23 -18.129 -6.246 -3.743 1.00 2.56 C ATOM 353 CG2 VAL A 23 -18.752 -4.210 -2.446 1.00 2.76 C ATOM 0 H VAL A 23 -16.346 -3.840 -1.192 1.00 2.91 H new ATOM 0 HA VAL A 23 -17.779 -6.256 -0.936 1.00 2.82 H new ATOM 0 HB VAL A 23 -16.849 -4.613 -3.319 1.00 2.62 H new ATOM 0 HG11 VAL A 23 -18.567 -5.781 -4.626 1.00 2.56 H new ATOM 0 HG12 VAL A 23 -17.297 -6.883 -4.043 1.00 2.56 H new ATOM 0 HG13 VAL A 23 -18.884 -6.849 -3.238 1.00 2.56 H new ATOM 0 HG21 VAL A 23 -19.179 -3.793 -3.358 1.00 2.76 H new ATOM 0 HG22 VAL A 23 -19.526 -4.743 -1.894 1.00 2.76 H new ATOM 0 HG23 VAL A 23 -18.357 -3.403 -1.829 1.00 2.76 H new ATOM 363 N VAL A 24 -14.862 -6.370 -2.472 1.00 2.54 N ATOM 364 CA VAL A 24 -13.780 -7.234 -2.912 1.00 2.46 C ATOM 365 C VAL A 24 -13.137 -7.973 -1.736 1.00 2.68 C ATOM 366 O VAL A 24 -12.476 -8.993 -1.922 1.00 2.72 O ATOM 367 CB VAL A 24 -12.726 -6.412 -3.710 1.00 2.28 C ATOM 368 CG1 VAL A 24 -11.347 -6.446 -3.065 1.00 2.42 C ATOM 369 CG2 VAL A 24 -12.652 -6.899 -5.152 1.00 2.15 C ATOM 0 H VAL A 24 -14.684 -5.376 -2.619 1.00 2.54 H new ATOM 0 HA VAL A 24 -14.198 -7.992 -3.574 1.00 2.46 H new ATOM 0 HB VAL A 24 -13.057 -5.373 -3.698 1.00 2.28 H new ATOM 0 HG11 VAL A 24 -10.651 -5.857 -3.663 1.00 2.42 H new ATOM 0 HG12 VAL A 24 -11.405 -6.029 -2.060 1.00 2.42 H new ATOM 0 HG13 VAL A 24 -10.996 -7.477 -3.011 1.00 2.42 H new ATOM 0 HG21 VAL A 24 -11.911 -6.314 -5.696 1.00 2.15 H new ATOM 0 HG22 VAL A 24 -12.366 -7.951 -5.167 1.00 2.15 H new ATOM 0 HG23 VAL A 24 -13.626 -6.781 -5.626 1.00 2.15 H new ATOM 508 N THR A 34 -25.250 -2.931 -6.305 1.00 2.54 N ATOM 509 CA THR A 34 -23.923 -2.461 -5.990 1.00 2.50 C ATOM 510 C THR A 34 -22.877 -3.535 -6.247 1.00 2.40 C ATOM 511 O THR A 34 -21.873 -3.276 -6.903 1.00 2.28 O ATOM 512 CB THR A 34 -23.824 -2.013 -4.531 1.00 2.73 C ATOM 513 OG1 THR A 34 -24.941 -1.173 -4.204 1.00 2.86 O ATOM 514 CG2 THR A 34 -22.520 -1.270 -4.316 1.00 2.75 C ATOM 0 HA THR A 34 -23.730 -1.610 -6.643 1.00 2.50 H new ATOM 0 HB THR A 34 -23.843 -2.886 -3.879 1.00 2.73 H new ATOM 0 HG1 THR A 34 -25.742 -1.499 -4.666 1.00 2.86 H new ATOM 0 HG21 THR A 34 -22.450 -0.951 -3.276 1.00 2.75 H new ATOM 0 HG22 THR A 34 -21.683 -1.928 -4.551 1.00 2.75 H new ATOM 0 HG23 THR A 34 -22.488 -0.396 -4.967 1.00 2.75 H new ATOM 522 N ARG A 35 -23.136 -4.748 -5.773 1.00 2.51 N ATOM 523 CA ARG A 35 -22.190 -5.839 -5.951 1.00 2.50 C ATOM 524 C ARG A 35 -22.051 -6.157 -7.431 1.00 2.38 C ATOM 525 O ARG A 35 -20.959 -6.427 -7.924 1.00 2.33 O ATOM 526 CB ARG A 35 -22.650 -7.092 -5.201 1.00 2.77 C ATOM 527 CG ARG A 35 -22.178 -7.162 -3.760 1.00 2.94 C ATOM 528 CD ARG A 35 -22.568 -8.482 -3.111 1.00 3.35 C ATOM 529 NE ARG A 35 -23.957 -8.483 -2.641 1.00 3.39 N ATOM 530 CZ ARG A 35 -24.666 -9.591 -2.403 1.00 3.73 C ATOM 531 NH1 ARG A 35 -24.146 -10.788 -2.653 1.00 4.16 N ATOM 532 NH2 ARG A 35 -25.903 -9.498 -1.926 1.00 3.92 N ATOM 0 H ARG A 35 -23.986 -4.998 -5.267 1.00 2.51 H new ATOM 0 HA ARG A 35 -21.227 -5.528 -5.546 1.00 2.50 H new ATOM 0 HB2 ARG A 35 -23.739 -7.132 -5.217 1.00 2.77 H new ATOM 0 HB3 ARG A 35 -22.290 -7.973 -5.733 1.00 2.77 H new ATOM 0 HG2 ARG A 35 -21.095 -7.043 -3.724 1.00 2.94 H new ATOM 0 HG3 ARG A 35 -22.608 -6.336 -3.194 1.00 2.94 H new ATOM 0 HD2 ARG A 35 -22.429 -9.292 -3.828 1.00 3.35 H new ATOM 0 HD3 ARG A 35 -21.903 -8.682 -2.271 1.00 3.35 H new ATOM 0 HE ARG A 35 -24.410 -7.582 -2.486 1.00 3.39 H new ATOM 0 HH11 ARG A 35 -23.201 -10.865 -3.029 1.00 4.16 H new ATOM 0 HH12 ARG A 35 -24.692 -11.630 -2.469 1.00 4.16 H new ATOM 0 HH21 ARG A 35 -26.311 -8.581 -1.742 1.00 3.92 H new ATOM 0 HH22 ARG A 35 -26.444 -10.343 -1.744 1.00 3.92 H new ATOM 546 N GLU A 36 -23.173 -6.090 -8.125 1.00 2.39 N ATOM 547 CA GLU A 36 -23.225 -6.372 -9.548 1.00 2.38 C ATOM 548 C GLU A 36 -22.471 -5.312 -10.334 1.00 2.27 C ATOM 549 O GLU A 36 -21.860 -5.601 -11.356 1.00 2.33 O ATOM 550 CB GLU A 36 -24.677 -6.446 -10.021 1.00 2.47 C ATOM 551 CG GLU A 36 -25.554 -7.333 -9.150 1.00 2.59 C ATOM 552 CD GLU A 36 -26.932 -7.561 -9.746 1.00 3.03 C ATOM 553 OE1 GLU A 36 -27.019 -7.907 -10.942 1.00 3.21 O ATOM 554 OE2 GLU A 36 -27.937 -7.385 -9.020 1.00 3.55 O ATOM 0 H GLU A 36 -24.074 -5.839 -7.718 1.00 2.39 H new ATOM 0 HA GLU A 36 -22.747 -7.336 -9.724 1.00 2.38 H new ATOM 0 HB2 GLU A 36 -25.096 -5.440 -10.040 1.00 2.47 H new ATOM 0 HB3 GLU A 36 -24.699 -6.820 -11.045 1.00 2.47 H new ATOM 0 HG2 GLU A 36 -25.061 -8.295 -9.006 1.00 2.59 H new ATOM 0 HG3 GLU A 36 -25.659 -6.878 -8.165 1.00 2.59 H new ATOM 561 N LYS A 37 -22.505 -4.084 -9.834 1.00 2.21 N ATOM 562 CA LYS A 37 -21.836 -2.979 -10.492 1.00 2.23 C ATOM 563 C LYS A 37 -20.338 -3.048 -10.268 1.00 2.19 C ATOM 564 O LYS A 37 -19.566 -2.853 -11.201 1.00 2.26 O ATOM 565 CB LYS A 37 -22.396 -1.641 -10.008 1.00 2.31 C ATOM 566 CG LYS A 37 -23.528 -1.118 -10.879 1.00 2.44 C ATOM 567 CD LYS A 37 -24.653 -0.524 -10.047 1.00 2.48 C ATOM 568 CE LYS A 37 -24.236 0.777 -9.382 1.00 2.57 C ATOM 569 NZ LYS A 37 -24.036 1.870 -10.372 1.00 2.84 N ATOM 0 H LYS A 37 -22.991 -3.832 -8.973 1.00 2.21 H new ATOM 0 HA LYS A 37 -22.023 -3.057 -11.563 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -22.755 -1.753 -8.985 1.00 2.31 H new ATOM 0 HB3 LYS A 37 -21.593 -0.904 -9.985 1.00 2.31 H new ATOM 0 HG2 LYS A 37 -23.142 -0.361 -11.561 1.00 2.44 H new ATOM 0 HG3 LYS A 37 -23.919 -1.930 -11.492 1.00 2.44 H new ATOM 0 HD2 LYS A 37 -25.520 -0.346 -10.683 1.00 2.48 H new ATOM 0 HD3 LYS A 37 -24.959 -1.240 -9.284 1.00 2.48 H new ATOM 0 HE2 LYS A 37 -24.997 1.076 -8.661 1.00 2.57 H new ATOM 0 HE3 LYS A 37 -23.313 0.619 -8.824 1.00 2.57 H new ATOM 0 HZ1 LYS A 37 -24.545 2.721 -10.057 1.00 2.84 H new ATOM 0 HZ2 LYS A 37 -23.021 2.084 -10.453 1.00 2.84 H new ATOM 0 HZ3 LYS A 37 -24.402 1.571 -11.298 1.00 2.84 H new ATOM 583 N VAL A 38 -19.922 -3.333 -9.036 1.00 2.13 N ATOM 584 CA VAL A 38 -18.494 -3.440 -8.739 1.00 2.10 C ATOM 585 C VAL A 38 -17.904 -4.621 -9.510 1.00 2.10 C ATOM 586 O VAL A 38 -16.862 -4.496 -10.150 1.00 2.14 O ATOM 587 CB VAL A 38 -18.219 -3.581 -7.228 1.00 2.11 C ATOM 588 CG1 VAL A 38 -19.065 -2.595 -6.441 1.00 2.26 C ATOM 589 CG2 VAL A 38 -18.455 -4.992 -6.740 1.00 2.12 C ATOM 0 H VAL A 38 -20.540 -3.492 -8.240 1.00 2.13 H new ATOM 0 HA VAL A 38 -18.012 -2.516 -9.057 1.00 2.10 H new ATOM 0 HB VAL A 38 -17.166 -3.353 -7.064 1.00 2.11 H new ATOM 0 HG11 VAL A 38 -18.859 -2.707 -5.377 1.00 2.26 H new ATOM 0 HG12 VAL A 38 -18.823 -1.579 -6.752 1.00 2.26 H new ATOM 0 HG13 VAL A 38 -20.121 -2.790 -6.629 1.00 2.26 H new ATOM 0 HG21 VAL A 38 -18.250 -5.046 -5.671 1.00 2.12 H new ATOM 0 HG22 VAL A 38 -19.492 -5.272 -6.925 1.00 2.12 H new ATOM 0 HG23 VAL A 38 -17.794 -5.676 -7.272 1.00 2.12 H new ATOM 599 N GLU A 39 -18.596 -5.762 -9.453 1.00 2.16 N ATOM 600 CA GLU A 39 -18.176 -6.962 -10.160 1.00 2.30 C ATOM 601 C GLU A 39 -18.155 -6.691 -11.650 1.00 2.42 C ATOM 602 O GLU A 39 -17.238 -7.115 -12.346 1.00 2.56 O ATOM 603 CB GLU A 39 -19.093 -8.149 -9.850 1.00 2.46 C ATOM 604 CG GLU A 39 -18.497 -9.133 -8.854 1.00 2.53 C ATOM 605 CD GLU A 39 -18.949 -10.564 -9.098 1.00 2.89 C ATOM 606 OE1 GLU A 39 -20.004 -10.961 -8.559 1.00 3.27 O ATOM 607 OE2 GLU A 39 -18.249 -11.302 -9.831 1.00 3.12 O ATOM 0 H GLU A 39 -19.457 -5.874 -8.918 1.00 2.16 H new ATOM 0 HA GLU A 39 -17.174 -7.225 -9.821 1.00 2.30 H new ATOM 0 HB2 GLU A 39 -20.038 -7.775 -9.457 1.00 2.46 H new ATOM 0 HB3 GLU A 39 -19.319 -8.675 -10.777 1.00 2.46 H new ATOM 0 HG2 GLU A 39 -17.409 -9.086 -8.910 1.00 2.53 H new ATOM 0 HG3 GLU A 39 -18.778 -8.835 -7.844 1.00 2.53 H new ATOM 614 N ALA A 40 -19.165 -5.972 -12.140 1.00 2.42 N ATOM 615 CA ALA A 40 -19.209 -5.621 -13.546 1.00 2.60 C ATOM 616 C ALA A 40 -18.000 -4.782 -13.871 1.00 2.65 C ATOM 617 O ALA A 40 -17.190 -5.157 -14.702 1.00 2.86 O ATOM 618 CB ALA A 40 -20.462 -4.841 -13.909 1.00 2.61 C ATOM 0 H ALA A 40 -19.950 -5.629 -11.587 1.00 2.42 H new ATOM 0 HA ALA A 40 -19.218 -6.546 -14.122 1.00 2.60 H new ATOM 0 HB1 ALA A 40 -20.447 -4.602 -14.972 1.00 2.61 H new ATOM 0 HB2 ALA A 40 -21.343 -5.443 -13.685 1.00 2.61 H new ATOM 0 HB3 ALA A 40 -20.496 -3.918 -13.331 1.00 2.61 H new ATOM 624 N ALA A 41 -17.858 -3.675 -13.156 1.00 2.52 N ATOM 625 CA ALA A 41 -16.758 -2.762 -13.374 1.00 2.63 C ATOM 626 C ALA A 41 -15.403 -3.455 -13.398 1.00 2.66 C ATOM 627 O ALA A 41 -14.642 -3.285 -14.345 1.00 2.89 O ATOM 628 CB ALA A 41 -16.772 -1.715 -12.297 1.00 2.54 C ATOM 0 H ALA A 41 -18.499 -3.391 -12.415 1.00 2.52 H new ATOM 0 HA ALA A 41 -16.897 -2.312 -14.357 1.00 2.63 H new ATOM 0 HB1 ALA A 41 -15.946 -1.022 -12.453 1.00 2.54 H new ATOM 0 HB2 ALA A 41 -17.715 -1.170 -12.332 1.00 2.54 H new ATOM 0 HB3 ALA A 41 -16.665 -2.193 -11.323 1.00 2.54 H new ATOM 634 N MET A 42 -15.112 -4.256 -12.388 1.00 2.47 N ATOM 635 CA MET A 42 -13.835 -4.953 -12.335 1.00 2.49 C ATOM 636 C MET A 42 -13.718 -5.937 -13.494 1.00 2.73 C ATOM 637 O MET A 42 -12.632 -6.169 -14.005 1.00 2.88 O ATOM 638 CB MET A 42 -13.611 -5.654 -10.993 1.00 2.29 C ATOM 639 CG MET A 42 -14.678 -6.655 -10.619 1.00 2.26 C ATOM 640 SD MET A 42 -14.514 -7.216 -8.920 1.00 2.15 S ATOM 641 CE MET A 42 -14.642 -5.640 -8.088 1.00 2.02 C ATOM 0 H MET A 42 -15.734 -4.440 -11.601 1.00 2.47 H new ATOM 0 HA MET A 42 -13.050 -4.203 -12.431 1.00 2.49 H new ATOM 0 HB2 MET A 42 -12.648 -6.163 -11.021 1.00 2.29 H new ATOM 0 HB3 MET A 42 -13.550 -4.899 -10.210 1.00 2.29 H new ATOM 0 HG2 MET A 42 -15.661 -6.205 -10.758 1.00 2.26 H new ATOM 0 HG3 MET A 42 -14.622 -7.512 -11.290 1.00 2.26 H new ATOM 0 HE1 MET A 42 -15.052 -5.788 -7.089 1.00 2.02 H new ATOM 0 HE2 MET A 42 -13.653 -5.188 -8.011 1.00 2.02 H new ATOM 0 HE3 MET A 42 -15.299 -4.981 -8.656 1.00 2.02 H new ATOM 651 N ALA A 43 -14.848 -6.499 -13.908 1.00 2.80 N ATOM 652 CA ALA A 43 -14.860 -7.483 -14.986 1.00 3.09 C ATOM 653 C ALA A 43 -14.595 -6.818 -16.327 1.00 3.36 C ATOM 654 O ALA A 43 -13.772 -7.285 -17.113 1.00 3.60 O ATOM 655 CB ALA A 43 -16.181 -8.236 -15.021 1.00 3.15 C ATOM 0 H ALA A 43 -15.766 -6.291 -13.515 1.00 2.80 H new ATOM 0 HA ALA A 43 -14.062 -8.200 -14.792 1.00 3.09 H new ATOM 0 HB1 ALA A 43 -16.164 -8.963 -15.833 1.00 3.15 H new ATOM 0 HB2 ALA A 43 -16.330 -8.754 -14.073 1.00 3.15 H new ATOM 0 HB3 ALA A 43 -16.997 -7.532 -15.182 1.00 3.15 H new ATOM 661 N GLU A 44 -15.294 -5.718 -16.571 1.00 3.34 N ATOM 662 CA GLU A 44 -15.153 -4.981 -17.818 1.00 3.63 C ATOM 663 C GLU A 44 -13.769 -4.366 -17.907 1.00 3.73 C ATOM 664 O GLU A 44 -13.146 -4.350 -18.968 1.00 4.02 O ATOM 665 CB GLU A 44 -16.216 -3.890 -17.910 1.00 3.61 C ATOM 666 CG GLU A 44 -17.560 -4.297 -17.340 1.00 3.44 C ATOM 667 CD GLU A 44 -18.732 -4.043 -18.272 1.00 3.74 C ATOM 668 OE1 GLU A 44 -19.106 -2.866 -18.454 1.00 3.86 O ATOM 669 OE2 GLU A 44 -19.301 -5.020 -18.801 1.00 4.09 O ATOM 0 H GLU A 44 -15.967 -5.316 -15.919 1.00 3.34 H new ATOM 0 HA GLU A 44 -15.287 -5.673 -18.650 1.00 3.63 H new ATOM 0 HB2 GLU A 44 -15.861 -3.004 -17.383 1.00 3.61 H new ATOM 0 HB3 GLU A 44 -16.345 -3.608 -18.955 1.00 3.61 H new ATOM 0 HG2 GLU A 44 -17.531 -5.358 -17.091 1.00 3.44 H new ATOM 0 HG3 GLU A 44 -17.726 -3.756 -16.409 1.00 3.44 H new ATOM 676 N LEU A 45 -13.290 -3.852 -16.780 1.00 3.50 N ATOM 677 CA LEU A 45 -11.961 -3.250 -16.726 1.00 3.59 C ATOM 678 C LEU A 45 -10.889 -4.323 -16.574 1.00 3.56 C ATOM 679 O LEU A 45 -9.699 -4.013 -16.520 1.00 3.63 O ATOM 680 CB LEU A 45 -11.848 -2.263 -15.560 1.00 3.41 C ATOM 681 CG LEU A 45 -12.976 -1.235 -15.442 1.00 3.38 C ATOM 682 CD1 LEU A 45 -12.550 -0.084 -14.544 1.00 3.36 C ATOM 683 CD2 LEU A 45 -13.403 -0.739 -16.814 1.00 3.71 C ATOM 0 H LEU A 45 -13.798 -3.839 -15.895 1.00 3.50 H new ATOM 0 HA LEU A 45 -11.810 -2.714 -17.663 1.00 3.59 H new ATOM 0 HB2 LEU A 45 -11.802 -2.832 -14.631 1.00 3.41 H new ATOM 0 HB3 LEU A 45 -10.903 -1.728 -15.653 1.00 3.41 H new ATOM 0 HG LEU A 45 -13.840 -1.718 -14.985 1.00 3.38 H new ATOM 0 HD11 LEU A 45 -13.362 0.639 -14.469 1.00 3.36 H new ATOM 0 HD12 LEU A 45 -12.312 -0.466 -13.551 1.00 3.36 H new ATOM 0 HD13 LEU A 45 -11.670 0.401 -14.967 1.00 3.36 H new ATOM 0 HD21 LEU A 45 -14.206 -0.010 -16.704 1.00 3.71 H new ATOM 0 HD22 LEU A 45 -12.554 -0.272 -17.312 1.00 3.71 H new ATOM 0 HD23 LEU A 45 -13.756 -1.580 -17.411 1.00 3.71 H new ATOM 695 N ASN A 46 -11.328 -5.581 -16.502 1.00 3.49 N ATOM 696 CA ASN A 46 -10.440 -6.744 -16.354 1.00 3.50 C ATOM 697 C ASN A 46 -9.884 -6.836 -14.926 1.00 3.19 C ATOM 698 O ASN A 46 -9.913 -7.905 -14.320 1.00 3.08 O ATOM 699 CB ASN A 46 -9.301 -6.694 -17.379 1.00 3.80 C ATOM 700 CG ASN A 46 -8.511 -7.988 -17.462 1.00 3.84 C ATOM 701 OD1 ASN A 46 -8.772 -8.833 -18.317 1.00 4.18 O ATOM 702 ND2 ASN A 46 -7.533 -8.148 -16.583 1.00 3.81 N ATOM 0 H ASN A 46 -12.317 -5.827 -16.545 1.00 3.49 H new ATOM 0 HA ASN A 46 -11.029 -7.641 -16.543 1.00 3.50 H new ATOM 0 HB2 ASN A 46 -9.715 -6.465 -18.361 1.00 3.80 H new ATOM 0 HB3 ASN A 46 -8.625 -5.879 -17.121 1.00 3.80 H new ATOM 0 HD21 ASN A 46 -6.965 -8.995 -16.600 1.00 3.81 H new ATOM 0 HD22 ASN A 46 -7.348 -7.424 -15.889 1.00 3.81 H new ATOM 1030 N THR B 5 5.816 -9.903 4.772 1.00 2.76 N ATOM 1031 CA THR B 5 5.829 -8.542 4.310 1.00 2.63 C ATOM 1032 C THR B 5 7.287 -8.183 4.108 1.00 2.52 C ATOM 1033 O THR B 5 8.139 -8.709 4.816 1.00 2.57 O ATOM 1034 CB THR B 5 5.196 -7.610 5.361 1.00 2.87 C ATOM 1035 OG1 THR B 5 4.470 -8.386 6.324 1.00 3.17 O ATOM 1036 CG2 THR B 5 4.254 -6.616 4.709 1.00 2.93 C ATOM 0 HA THR B 5 5.255 -8.431 3.390 1.00 2.63 H new ATOM 0 HB THR B 5 5.998 -7.061 5.854 1.00 2.87 H new ATOM 0 HG1 THR B 5 4.996 -8.460 7.148 1.00 3.17 H new ATOM 0 HG21 THR B 5 3.821 -5.970 5.473 1.00 2.93 H new ATOM 0 HG22 THR B 5 4.806 -6.009 3.991 1.00 2.93 H new ATOM 0 HG23 THR B 5 3.458 -7.153 4.194 1.00 2.93 H new ATOM 1044 N LEU B 6 7.611 -7.336 3.148 1.00 2.40 N ATOM 1045 CA LEU B 6 9.015 -6.987 2.951 1.00 2.35 C ATOM 1046 C LEU B 6 9.589 -6.369 4.226 1.00 2.56 C ATOM 1047 O LEU B 6 10.793 -6.394 4.462 1.00 2.56 O ATOM 1048 CB LEU B 6 9.189 -6.074 1.753 1.00 2.33 C ATOM 1049 CG LEU B 6 10.012 -6.654 0.618 1.00 2.21 C ATOM 1050 CD1 LEU B 6 10.229 -5.614 -0.466 1.00 2.35 C ATOM 1051 CD2 LEU B 6 11.334 -7.169 1.140 1.00 2.15 C ATOM 0 H LEU B 6 6.952 -6.888 2.511 1.00 2.40 H new ATOM 0 HA LEU B 6 9.575 -7.898 2.739 1.00 2.35 H new ATOM 0 HB2 LEU B 6 8.203 -5.811 1.369 1.00 2.33 H new ATOM 0 HB3 LEU B 6 9.659 -5.148 2.086 1.00 2.33 H new ATOM 0 HG LEU B 6 9.466 -7.490 0.182 1.00 2.21 H new ATOM 0 HD11 LEU B 6 10.821 -6.047 -1.272 1.00 2.35 H new ATOM 0 HD12 LEU B 6 9.265 -5.290 -0.858 1.00 2.35 H new ATOM 0 HD13 LEU B 6 10.757 -4.757 -0.048 1.00 2.35 H new ATOM 0 HD21 LEU B 6 11.915 -7.582 0.315 1.00 2.15 H new ATOM 0 HD22 LEU B 6 11.888 -6.350 1.599 1.00 2.15 H new ATOM 0 HD23 LEU B 6 11.154 -7.946 1.883 1.00 2.15 H new ATOM 1063 N TYR B 7 8.692 -5.838 5.043 1.00 2.79 N ATOM 1064 CA TYR B 7 9.042 -5.251 6.335 1.00 3.08 C ATOM 1065 C TYR B 7 9.616 -6.333 7.251 1.00 3.12 C ATOM 1066 O TYR B 7 10.556 -6.110 8.007 1.00 3.25 O ATOM 1067 CB TYR B 7 7.783 -4.668 6.988 1.00 3.33 C ATOM 1068 CG TYR B 7 7.675 -3.163 6.983 1.00 3.53 C ATOM 1069 CD1 TYR B 7 8.781 -2.400 6.647 1.00 3.59 C ATOM 1070 CD2 TYR B 7 6.490 -2.501 7.295 1.00 3.70 C ATOM 1071 CE1 TYR B 7 8.719 -1.026 6.620 1.00 3.84 C ATOM 1072 CE2 TYR B 7 6.423 -1.124 7.271 1.00 3.93 C ATOM 1073 CZ TYR B 7 7.411 -0.401 7.019 1.00 4.03 C ATOM 1074 OH TYR B 7 7.476 0.980 6.902 1.00 4.28 O ATOM 0 H TYR B 7 7.695 -5.800 4.831 1.00 2.79 H new ATOM 0 HA TYR B 7 9.781 -4.465 6.183 1.00 3.08 H new ATOM 0 HB2 TYR B 7 6.910 -5.077 6.479 1.00 3.33 H new ATOM 0 HB3 TYR B 7 7.740 -5.013 8.021 1.00 3.33 H new ATOM 0 HD1 TYR B 7 9.710 -2.893 6.401 1.00 3.59 H new ATOM 0 HD2 TYR B 7 5.613 -3.073 7.559 1.00 3.70 H new ATOM 0 HE1 TYR B 7 9.568 -0.426 6.327 1.00 3.84 H new ATOM 0 HE2 TYR B 7 5.475 -0.649 7.479 1.00 3.93 H new ATOM 0 HH TYR B 7 6.617 1.371 7.164 1.00 4.28 H new ATOM 1084 N ASP B 8 9.020 -7.507 7.130 1.00 3.03 N ATOM 1085 CA ASP B 8 9.368 -8.690 7.908 1.00 3.14 C ATOM 1086 C ASP B 8 10.750 -9.170 7.526 1.00 2.96 C ATOM 1087 O ASP B 8 11.561 -9.521 8.380 1.00 3.10 O ATOM 1088 CB ASP B 8 8.296 -9.771 7.677 1.00 3.13 C ATOM 1089 CG ASP B 8 7.155 -9.654 8.663 1.00 3.41 C ATOM 1090 OD1 ASP B 8 7.338 -10.024 9.845 1.00 3.77 O ATOM 1091 OD2 ASP B 8 6.075 -9.178 8.252 1.00 3.29 O ATOM 0 H ASP B 8 8.259 -7.671 6.470 1.00 3.03 H new ATOM 0 HA ASP B 8 9.392 -8.454 8.972 1.00 3.14 H new ATOM 0 HB2 ASP B 8 7.908 -9.687 6.662 1.00 3.13 H new ATOM 0 HB3 ASP B 8 8.751 -10.758 7.764 1.00 3.13 H new ATOM 1096 N VAL B 9 11.017 -9.152 6.231 1.00 2.68 N ATOM 1097 CA VAL B 9 12.293 -9.573 5.711 1.00 2.52 C ATOM 1098 C VAL B 9 13.355 -8.579 6.122 1.00 2.58 C ATOM 1099 O VAL B 9 14.436 -8.942 6.566 1.00 2.60 O ATOM 1100 CB VAL B 9 12.258 -9.685 4.181 1.00 2.28 C ATOM 1101 CG1 VAL B 9 13.634 -9.987 3.644 1.00 2.17 C ATOM 1102 CG2 VAL B 9 11.270 -10.750 3.750 1.00 2.28 C ATOM 0 H VAL B 9 10.354 -8.845 5.519 1.00 2.68 H new ATOM 0 HA VAL B 9 12.524 -10.557 6.120 1.00 2.52 H new ATOM 0 HB VAL B 9 11.932 -8.729 3.771 1.00 2.28 H new ATOM 0 HG11 VAL B 9 13.592 -10.063 2.557 1.00 2.17 H new ATOM 0 HG12 VAL B 9 14.318 -9.186 3.925 1.00 2.17 H new ATOM 0 HG13 VAL B 9 13.988 -10.930 4.060 1.00 2.17 H new ATOM 0 HG21 VAL B 9 11.258 -10.816 2.662 1.00 2.28 H new ATOM 0 HG22 VAL B 9 11.566 -11.712 4.169 1.00 2.28 H new ATOM 0 HG23 VAL B 9 10.274 -10.489 4.109 1.00 2.28 H new ATOM 1112 N ALA B 10 13.001 -7.318 5.983 1.00 2.67 N ATOM 1113 CA ALA B 10 13.893 -6.214 6.314 1.00 2.84 C ATOM 1114 C ALA B 10 14.328 -6.275 7.766 1.00 3.09 C ATOM 1115 O ALA B 10 15.514 -6.172 8.079 1.00 3.13 O ATOM 1116 CB ALA B 10 13.180 -4.911 6.024 1.00 2.99 C ATOM 0 H ALA B 10 12.087 -7.024 5.638 1.00 2.67 H new ATOM 0 HA ALA B 10 14.794 -6.286 5.705 1.00 2.84 H new ATOM 0 HB1 ALA B 10 13.836 -4.075 6.267 1.00 2.99 H new ATOM 0 HB2 ALA B 10 12.915 -4.869 4.968 1.00 2.99 H new ATOM 0 HB3 ALA B 10 12.275 -4.849 6.628 1.00 2.99 H new ATOM 1122 N GLU B 11 13.365 -6.487 8.637 1.00 3.27 N ATOM 1123 CA GLU B 11 13.625 -6.567 10.062 1.00 3.56 C ATOM 1124 C GLU B 11 14.500 -7.777 10.352 1.00 3.49 C ATOM 1125 O GLU B 11 15.499 -7.686 11.063 1.00 3.61 O ATOM 1126 CB GLU B 11 12.311 -6.642 10.837 1.00 3.79 C ATOM 1127 CG GLU B 11 11.969 -5.361 11.585 1.00 4.20 C ATOM 1128 CD GLU B 11 12.895 -5.106 12.758 1.00 4.71 C ATOM 1129 OE1 GLU B 11 12.690 -5.722 13.828 1.00 4.85 O ATOM 1130 OE2 GLU B 11 13.834 -4.294 12.618 1.00 5.21 O ATOM 0 H GLU B 11 12.385 -6.608 8.382 1.00 3.27 H new ATOM 0 HA GLU B 11 14.153 -5.670 10.385 1.00 3.56 H new ATOM 0 HB2 GLU B 11 11.503 -6.874 10.143 1.00 3.79 H new ATOM 0 HB3 GLU B 11 12.366 -7.465 11.550 1.00 3.79 H new ATOM 0 HG2 GLU B 11 12.020 -4.518 10.896 1.00 4.20 H new ATOM 0 HG3 GLU B 11 10.941 -5.417 11.944 1.00 4.20 H new ATOM 1137 N TYR B 12 14.097 -8.909 9.796 1.00 3.31 N ATOM 1138 CA TYR B 12 14.822 -10.158 9.960 1.00 3.27 C ATOM 1139 C TYR B 12 16.237 -10.057 9.387 1.00 3.07 C ATOM 1140 O TYR B 12 17.157 -10.724 9.862 1.00 3.12 O ATOM 1141 CB TYR B 12 14.054 -11.277 9.265 1.00 3.15 C ATOM 1142 CG TYR B 12 14.641 -12.652 9.453 1.00 3.21 C ATOM 1143 CD1 TYR B 12 14.773 -13.180 10.720 1.00 3.52 C ATOM 1144 CD2 TYR B 12 15.078 -13.409 8.375 1.00 3.01 C ATOM 1145 CE1 TYR B 12 15.319 -14.424 10.926 1.00 3.62 C ATOM 1146 CE2 TYR B 12 15.628 -14.662 8.565 1.00 3.12 C ATOM 1147 CZ TYR B 12 15.697 -15.201 9.753 1.00 3.42 C ATOM 1148 OH TYR B 12 16.299 -16.414 10.036 1.00 3.57 O ATOM 0 H TYR B 12 13.259 -8.987 9.219 1.00 3.31 H new ATOM 0 HA TYR B 12 14.910 -10.374 11.025 1.00 3.27 H new ATOM 0 HB2 TYR B 12 13.029 -11.280 9.635 1.00 3.15 H new ATOM 0 HB3 TYR B 12 14.007 -11.059 8.198 1.00 3.15 H new ATOM 0 HD1 TYR B 12 14.440 -12.603 11.570 1.00 3.52 H new ATOM 0 HD2 TYR B 12 14.987 -13.013 7.374 1.00 3.01 H new ATOM 0 HE1 TYR B 12 15.463 -14.812 11.923 1.00 3.62 H new ATOM 0 HE2 TYR B 12 16.009 -15.207 7.714 1.00 3.12 H new ATOM 0 HH TYR B 12 16.776 -16.735 9.243 1.00 3.57 H new ATOM 1158 N ALA B 13 16.417 -9.212 8.372 1.00 2.88 N ATOM 1159 CA ALA B 13 17.724 -9.048 7.755 1.00 2.72 C ATOM 1160 C ALA B 13 18.549 -8.060 8.570 1.00 2.94 C ATOM 1161 O ALA B 13 19.784 -8.089 8.569 1.00 2.90 O ATOM 1162 CB ALA B 13 17.573 -8.555 6.331 1.00 2.52 C ATOM 0 H ALA B 13 15.679 -8.637 7.966 1.00 2.88 H new ATOM 0 HA ALA B 13 18.235 -10.011 7.734 1.00 2.72 H new ATOM 0 HB1 ALA B 13 18.558 -8.436 5.881 1.00 2.52 H new ATOM 0 HB2 ALA B 13 16.995 -9.278 5.755 1.00 2.52 H new ATOM 0 HB3 ALA B 13 17.056 -7.595 6.331 1.00 2.52 H new ATOM 1168 N GLY B 14 17.829 -7.179 9.261 1.00 3.18 N ATOM 1169 CA GLY B 14 18.442 -6.180 10.109 1.00 3.46 C ATOM 1170 C GLY B 14 18.757 -4.926 9.337 1.00 3.50 C ATOM 1171 O GLY B 14 19.725 -4.225 9.628 1.00 3.66 O ATOM 0 H GLY B 14 16.810 -7.144 9.244 1.00 3.18 H new ATOM 0 HA2 GLY B 14 17.773 -5.942 10.936 1.00 3.46 H new ATOM 0 HA3 GLY B 14 19.357 -6.581 10.544 1.00 3.46 H new ATOM 1175 N VAL B 15 17.922 -4.652 8.354 1.00 3.38 N ATOM 1176 CA VAL B 15 18.115 -3.519 7.454 1.00 3.45 C ATOM 1177 C VAL B 15 16.799 -2.813 7.123 1.00 3.53 C ATOM 1178 O VAL B 15 15.744 -3.430 7.206 1.00 3.41 O ATOM 1179 CB VAL B 15 18.769 -4.001 6.166 1.00 3.19 C ATOM 1180 CG1 VAL B 15 20.221 -4.345 6.414 1.00 3.17 C ATOM 1181 CG2 VAL B 15 18.029 -5.210 5.657 1.00 2.87 C ATOM 0 H VAL B 15 17.089 -5.205 8.152 1.00 3.38 H new ATOM 0 HA VAL B 15 18.757 -2.799 7.962 1.00 3.45 H new ATOM 0 HB VAL B 15 18.726 -3.208 5.419 1.00 3.19 H new ATOM 0 HG11 VAL B 15 20.677 -4.688 5.486 1.00 3.17 H new ATOM 0 HG12 VAL B 15 20.748 -3.461 6.772 1.00 3.17 H new ATOM 0 HG13 VAL B 15 20.285 -5.134 7.163 1.00 3.17 H new ATOM 0 HG21 VAL B 15 18.493 -5.559 4.735 1.00 2.87 H new ATOM 0 HG22 VAL B 15 18.068 -6.002 6.405 1.00 2.87 H new ATOM 0 HG23 VAL B 15 16.990 -4.945 5.462 1.00 2.87 H new ATOM 1191 N SER B 16 16.851 -1.510 6.812 1.00 3.79 N ATOM 1192 CA SER B 16 15.632 -0.765 6.461 1.00 3.90 C ATOM 1193 C SER B 16 14.855 -1.512 5.374 1.00 3.60 C ATOM 1194 O SER B 16 15.401 -2.343 4.645 1.00 3.35 O ATOM 1195 CB SER B 16 15.972 0.653 5.994 1.00 4.20 C ATOM 1196 OG SER B 16 17.097 1.170 6.687 1.00 4.38 O ATOM 0 H SER B 16 17.708 -0.957 6.796 1.00 3.79 H new ATOM 0 HA SER B 16 15.009 -0.687 7.352 1.00 3.90 H new ATOM 0 HB2 SER B 16 16.174 0.646 4.923 1.00 4.20 H new ATOM 0 HB3 SER B 16 15.114 1.306 6.153 1.00 4.20 H new ATOM 0 HG SER B 16 17.291 2.076 6.366 1.00 4.38 H new ATOM 1202 N TYR B 17 13.593 -1.198 5.273 1.00 3.62 N ATOM 1203 CA TYR B 17 12.707 -1.844 4.335 1.00 3.38 C ATOM 1204 C TYR B 17 13.231 -1.690 2.932 1.00 3.32 C ATOM 1205 O TYR B 17 13.470 -2.674 2.242 1.00 3.10 O ATOM 1206 CB TYR B 17 11.368 -1.174 4.487 1.00 3.51 C ATOM 1207 CG TYR B 17 10.360 -1.642 3.520 1.00 3.30 C ATOM 1208 CD1 TYR B 17 9.805 -2.912 3.587 1.00 3.03 C ATOM 1209 CD2 TYR B 17 9.980 -0.810 2.508 1.00 3.42 C ATOM 1210 CE1 TYR B 17 8.880 -3.314 2.654 1.00 2.87 C ATOM 1211 CE2 TYR B 17 9.071 -1.196 1.587 1.00 3.26 C ATOM 1212 CZ TYR B 17 8.451 -2.578 1.788 1.00 2.94 C ATOM 1213 OH TYR B 17 7.595 -2.808 0.717 1.00 2.85 O ATOM 0 H TYR B 17 13.144 -0.481 5.843 1.00 3.62 H new ATOM 0 HA TYR B 17 12.629 -2.914 4.529 1.00 3.38 H new ATOM 0 HB2 TYR B 17 10.997 -1.347 5.497 1.00 3.51 H new ATOM 0 HB3 TYR B 17 11.495 -0.097 4.374 1.00 3.51 H new ATOM 0 HD1 TYR B 17 10.101 -3.587 4.376 1.00 3.03 H new ATOM 0 HD2 TYR B 17 10.415 0.177 2.442 1.00 3.42 H new ATOM 0 HE1 TYR B 17 8.518 -4.331 2.692 1.00 2.87 H new ATOM 0 HE2 TYR B 17 8.798 -0.564 0.755 1.00 3.26 H new ATOM 0 HH TYR B 17 7.464 -1.975 0.218 1.00 2.85 H new ATOM 1223 N GLN B 18 13.430 -0.440 2.530 1.00 3.58 N ATOM 1224 CA GLN B 18 13.994 -0.155 1.199 1.00 3.64 C ATOM 1225 C GLN B 18 15.457 -0.418 1.182 1.00 3.63 C ATOM 1226 O GLN B 18 16.176 0.058 0.292 1.00 3.77 O ATOM 1227 CB GLN B 18 13.656 1.222 0.632 1.00 3.96 C ATOM 1228 CG GLN B 18 12.859 2.050 1.568 1.00 4.35 C ATOM 1229 CD GLN B 18 13.714 2.638 2.676 1.00 4.69 C ATOM 1230 OE1 GLN B 18 13.227 2.819 3.771 1.00 5.01 O ATOM 1231 NE2 GLN B 18 15.013 2.856 2.421 1.00 5.04 N ATOM 0 H GLN B 18 13.216 0.386 3.090 1.00 3.58 H new ATOM 0 HA GLN B 18 13.498 -0.848 0.520 1.00 3.64 H new ATOM 0 HB2 GLN B 18 14.580 1.746 0.388 1.00 3.96 H new ATOM 0 HB3 GLN B 18 13.103 1.100 -0.299 1.00 3.96 H new ATOM 0 HG2 GLN B 18 12.375 2.856 1.017 1.00 4.35 H new ATOM 0 HG3 GLN B 18 12.067 1.442 2.005 1.00 4.35 H new ATOM 0 HE21 GLN B 18 15.384 2.691 1.485 1.00 5.04 H new ATOM 0 HE22 GLN B 18 15.630 3.186 3.163 1.00 5.04 H new ATOM 1240 N THR B 19 15.957 -1.021 2.226 1.00 3.52 N ATOM 1241 CA THR B 19 17.306 -1.413 2.152 1.00 3.47 C ATOM 1242 C THR B 19 17.227 -2.594 1.214 1.00 3.18 C ATOM 1243 O THR B 19 17.840 -2.628 0.144 1.00 3.24 O ATOM 1244 CB THR B 19 17.937 -1.870 3.473 1.00 3.43 C ATOM 1245 OG1 THR B 19 17.968 -0.831 4.463 1.00 3.78 O ATOM 1246 CG2 THR B 19 19.341 -2.401 3.222 1.00 3.34 C ATOM 0 H THR B 19 15.465 -1.237 3.093 1.00 3.52 H new ATOM 0 HA THR B 19 17.933 -0.576 1.846 1.00 3.47 H new ATOM 0 HB THR B 19 17.307 -2.666 3.871 1.00 3.43 H new ATOM 0 HG1 THR B 19 18.739 -0.964 5.053 1.00 3.78 H new ATOM 0 HG21 THR B 19 19.782 -2.723 4.165 1.00 3.34 H new ATOM 0 HG22 THR B 19 19.293 -3.247 2.536 1.00 3.34 H new ATOM 0 HG23 THR B 19 19.955 -1.614 2.785 1.00 3.34 H new ATOM 1254 N VAL B 20 16.408 -3.548 1.658 1.00 2.93 N ATOM 1255 CA VAL B 20 16.107 -4.751 0.933 1.00 2.66 C ATOM 1256 C VAL B 20 15.073 -4.548 -0.204 1.00 2.69 C ATOM 1257 O VAL B 20 15.133 -5.229 -1.217 1.00 2.62 O ATOM 1258 CB VAL B 20 15.700 -5.909 1.887 1.00 2.44 C ATOM 1259 CG1 VAL B 20 15.769 -5.489 3.336 1.00 2.57 C ATOM 1260 CG2 VAL B 20 14.320 -6.435 1.606 1.00 2.33 C ATOM 0 H VAL B 20 15.930 -3.490 2.557 1.00 2.93 H new ATOM 0 HA VAL B 20 17.034 -5.039 0.437 1.00 2.66 H new ATOM 0 HB VAL B 20 16.421 -6.704 1.699 1.00 2.44 H new ATOM 0 HG11 VAL B 20 15.477 -6.325 3.971 1.00 2.57 H new ATOM 0 HG12 VAL B 20 16.788 -5.186 3.579 1.00 2.57 H new ATOM 0 HG13 VAL B 20 15.092 -4.652 3.505 1.00 2.57 H new ATOM 0 HG21 VAL B 20 14.089 -7.242 2.302 1.00 2.33 H new ATOM 0 HG22 VAL B 20 13.593 -5.632 1.727 1.00 2.33 H new ATOM 0 HG23 VAL B 20 14.276 -6.813 0.585 1.00 2.33 H new ATOM 1270 N SER B 21 14.101 -3.637 -0.044 1.00 2.83 N ATOM 1271 CA SER B 21 13.096 -3.417 -1.109 1.00 2.87 C ATOM 1272 C SER B 21 13.772 -2.894 -2.366 1.00 3.09 C ATOM 1273 O SER B 21 13.348 -3.190 -3.486 1.00 3.10 O ATOM 1274 CB SER B 21 11.971 -2.464 -0.669 1.00 3.04 C ATOM 1275 OG SER B 21 11.996 -1.239 -1.385 1.00 3.23 O ATOM 0 H SER B 21 13.985 -3.054 0.785 1.00 2.83 H new ATOM 0 HA SER B 21 12.632 -4.381 -1.320 1.00 2.87 H new ATOM 0 HB2 SER B 21 11.007 -2.950 -0.817 1.00 3.04 H new ATOM 0 HB3 SER B 21 12.065 -2.261 0.398 1.00 3.04 H new ATOM 0 HG SER B 21 11.265 -0.664 -1.076 1.00 3.23 H new ATOM 1281 N ARG B 22 14.835 -2.136 -2.169 1.00 3.32 N ATOM 1282 CA ARG B 22 15.602 -1.610 -3.274 1.00 3.59 C ATOM 1283 C ARG B 22 16.282 -2.788 -3.948 1.00 3.45 C ATOM 1284 O ARG B 22 16.437 -2.831 -5.168 1.00 3.63 O ATOM 1285 CB ARG B 22 16.617 -0.583 -2.751 1.00 3.86 C ATOM 1286 CG ARG B 22 17.971 -0.624 -3.434 1.00 4.07 C ATOM 1287 CD ARG B 22 19.091 -0.196 -2.493 1.00 4.20 C ATOM 1288 NE ARG B 22 18.958 1.194 -2.051 1.00 4.64 N ATOM 1289 CZ ARG B 22 19.969 2.069 -2.013 1.00 4.85 C ATOM 1290 NH1 ARG B 22 21.191 1.708 -2.390 1.00 4.70 N ATOM 1291 NH2 ARG B 22 19.757 3.312 -1.592 1.00 5.40 N ATOM 0 H ARG B 22 15.185 -1.872 -1.248 1.00 3.32 H new ATOM 0 HA ARG B 22 14.970 -1.095 -3.997 1.00 3.59 H new ATOM 0 HB2 ARG B 22 16.196 0.416 -2.869 1.00 3.86 H new ATOM 0 HB3 ARG B 22 16.759 -0.745 -1.683 1.00 3.86 H new ATOM 0 HG2 ARG B 22 18.166 -1.634 -3.796 1.00 4.07 H new ATOM 0 HG3 ARG B 22 17.959 0.030 -4.306 1.00 4.07 H new ATOM 0 HD2 ARG B 22 19.098 -0.851 -1.622 1.00 4.20 H new ATOM 0 HD3 ARG B 22 20.050 -0.323 -2.995 1.00 4.20 H new ATOM 0 HE ARG B 22 18.037 1.515 -1.753 1.00 4.64 H new ATOM 0 HH11 ARG B 22 21.365 0.756 -2.712 1.00 4.70 H new ATOM 0 HH12 ARG B 22 21.955 2.383 -2.357 1.00 4.70 H new ATOM 0 HH21 ARG B 22 18.823 3.599 -1.298 1.00 5.40 H new ATOM 0 HH22 ARG B 22 20.528 3.979 -1.563 1.00 5.40 H new ATOM 1305 N VAL B 23 16.617 -3.765 -3.109 1.00 3.17 N ATOM 1306 CA VAL B 23 17.252 -4.999 -3.518 1.00 3.05 C ATOM 1307 C VAL B 23 16.302 -5.813 -4.388 1.00 3.00 C ATOM 1308 O VAL B 23 16.626 -6.196 -5.510 1.00 3.18 O ATOM 1309 CB VAL B 23 17.622 -5.821 -2.264 1.00 2.77 C ATOM 1310 CG1 VAL B 23 18.069 -7.229 -2.610 1.00 2.66 C ATOM 1311 CG2 VAL B 23 18.670 -5.096 -1.433 1.00 2.87 C ATOM 0 H VAL B 23 16.447 -3.712 -2.105 1.00 3.17 H new ATOM 0 HA VAL B 23 18.150 -4.766 -4.090 1.00 3.05 H new ATOM 0 HB VAL B 23 16.718 -5.919 -1.664 1.00 2.77 H new ATOM 0 HG11 VAL B 23 18.318 -7.767 -1.695 1.00 2.66 H new ATOM 0 HG12 VAL B 23 17.264 -7.749 -3.129 1.00 2.66 H new ATOM 0 HG13 VAL B 23 18.947 -7.184 -3.255 1.00 2.66 H new ATOM 0 HG21 VAL B 23 18.915 -5.693 -0.555 1.00 2.87 H new ATOM 0 HG22 VAL B 23 19.568 -4.945 -2.032 1.00 2.87 H new ATOM 0 HG23 VAL B 23 18.278 -4.129 -1.116 1.00 2.87 H new ATOM 1321 N VAL B 24 15.108 -6.022 -3.856 1.00 2.81 N ATOM 1322 CA VAL B 24 14.059 -6.767 -4.532 1.00 2.77 C ATOM 1323 C VAL B 24 13.545 -6.040 -5.779 1.00 3.04 C ATOM 1324 O VAL B 24 13.003 -6.663 -6.694 1.00 3.12 O ATOM 1325 CB VAL B 24 12.880 -7.056 -3.566 1.00 2.53 C ATOM 1326 CG1 VAL B 24 11.664 -7.583 -4.309 1.00 2.54 C ATOM 1327 CG2 VAL B 24 13.306 -8.044 -2.489 1.00 2.32 C ATOM 0 H VAL B 24 14.838 -5.676 -2.935 1.00 2.81 H new ATOM 0 HA VAL B 24 14.499 -7.710 -4.855 1.00 2.77 H new ATOM 0 HB VAL B 24 12.601 -6.113 -3.095 1.00 2.53 H new ATOM 0 HG11 VAL B 24 10.859 -7.774 -3.600 1.00 2.54 H new ATOM 0 HG12 VAL B 24 11.336 -6.844 -5.040 1.00 2.54 H new ATOM 0 HG13 VAL B 24 11.924 -8.510 -4.821 1.00 2.54 H new ATOM 0 HG21 VAL B 24 12.468 -8.236 -1.819 1.00 2.32 H new ATOM 0 HG22 VAL B 24 13.619 -8.978 -2.955 1.00 2.32 H new ATOM 0 HG23 VAL B 24 14.136 -7.626 -1.920 1.00 2.32 H new ATOM 1480 N ARG B 35 22.663 -7.958 0.164 1.00 2.50 N ATOM 1481 CA ARG B 35 21.811 -8.800 -0.656 1.00 2.44 C ATOM 1482 C ARG B 35 21.688 -10.185 -0.041 1.00 2.25 C ATOM 1483 O ARG B 35 20.633 -10.810 -0.102 1.00 2.20 O ATOM 1484 CB ARG B 35 22.360 -8.913 -2.083 1.00 2.67 C ATOM 1485 CG ARG B 35 22.451 -7.582 -2.806 1.00 2.98 C ATOM 1486 CD ARG B 35 22.832 -7.752 -4.272 1.00 3.19 C ATOM 1487 NE ARG B 35 24.133 -8.408 -4.455 1.00 3.34 N ATOM 1488 CZ ARG B 35 25.240 -7.778 -4.862 1.00 3.60 C ATOM 1489 NH1 ARG B 35 25.235 -6.458 -5.023 1.00 3.81 N ATOM 1490 NH2 ARG B 35 26.353 -8.465 -5.102 1.00 3.91 N ATOM 0 HA ARG B 35 20.825 -8.338 -0.700 1.00 2.44 H new ATOM 0 HB2 ARG B 35 23.351 -9.366 -2.047 1.00 2.67 H new ATOM 0 HB3 ARG B 35 21.722 -9.586 -2.657 1.00 2.67 H new ATOM 0 HG2 ARG B 35 21.493 -7.067 -2.738 1.00 2.98 H new ATOM 0 HG3 ARG B 35 23.189 -6.950 -2.311 1.00 2.98 H new ATOM 0 HD2 ARG B 35 22.063 -8.337 -4.776 1.00 3.19 H new ATOM 0 HD3 ARG B 35 22.854 -6.773 -4.752 1.00 3.19 H new ATOM 0 HE ARG B 35 24.196 -9.407 -4.259 1.00 3.34 H new ATOM 0 HH11 ARG B 35 24.386 -5.925 -4.836 1.00 3.81 H new ATOM 0 HH12 ARG B 35 26.080 -5.979 -5.334 1.00 3.81 H new ATOM 0 HH21 ARG B 35 26.365 -9.477 -4.976 1.00 3.91 H new ATOM 0 HH22 ARG B 35 27.195 -7.980 -5.412 1.00 3.91 H new ATOM 1504 N GLU B 36 22.774 -10.640 0.565 1.00 2.21 N ATOM 1505 CA GLU B 36 22.813 -11.950 1.193 1.00 2.13 C ATOM 1506 C GLU B 36 21.894 -11.996 2.403 1.00 2.03 C ATOM 1507 O GLU B 36 21.158 -12.957 2.589 1.00 2.06 O ATOM 1508 CB GLU B 36 24.240 -12.304 1.623 1.00 2.14 C ATOM 1509 CG GLU B 36 25.292 -12.074 0.550 1.00 2.40 C ATOM 1510 CD GLU B 36 26.683 -12.482 1.007 1.00 2.61 C ATOM 1511 OE1 GLU B 36 26.959 -13.696 1.098 1.00 2.82 O ATOM 1512 OE2 GLU B 36 27.505 -11.590 1.296 1.00 2.94 O ATOM 0 H GLU B 36 23.646 -10.116 0.635 1.00 2.21 H new ATOM 0 HA GLU B 36 22.471 -12.679 0.459 1.00 2.13 H new ATOM 0 HB2 GLU B 36 24.499 -11.714 2.502 1.00 2.14 H new ATOM 0 HB3 GLU B 36 24.267 -13.351 1.923 1.00 2.14 H new ATOM 0 HG2 GLU B 36 25.026 -12.639 -0.343 1.00 2.40 H new ATOM 0 HG3 GLU B 36 25.298 -11.020 0.271 1.00 2.40 H new ATOM 1519 N LYS B 37 21.923 -10.942 3.212 1.00 2.03 N ATOM 1520 CA LYS B 37 21.099 -10.883 4.413 1.00 2.06 C ATOM 1521 C LYS B 37 19.623 -10.727 4.076 1.00 2.07 C ATOM 1522 O LYS B 37 18.775 -11.390 4.668 1.00 2.14 O ATOM 1523 CB LYS B 37 21.549 -9.731 5.308 1.00 2.19 C ATOM 1524 CG LYS B 37 23.040 -9.474 5.237 1.00 2.53 C ATOM 1525 CD LYS B 37 23.579 -8.915 6.532 1.00 2.52 C ATOM 1526 CE LYS B 37 23.219 -7.448 6.715 1.00 2.77 C ATOM 1527 NZ LYS B 37 23.462 -6.992 8.113 1.00 3.10 N ATOM 0 H LYS B 37 22.506 -10.120 3.058 1.00 2.03 H new ATOM 0 HA LYS B 37 21.226 -11.827 4.944 1.00 2.06 H new ATOM 0 HB2 LYS B 37 21.016 -8.825 5.020 1.00 2.19 H new ATOM 0 HB3 LYS B 37 21.272 -9.950 6.339 1.00 2.19 H new ATOM 0 HG2 LYS B 37 23.557 -10.404 5.000 1.00 2.53 H new ATOM 0 HG3 LYS B 37 23.250 -8.777 4.426 1.00 2.53 H new ATOM 0 HD2 LYS B 37 23.184 -9.492 7.368 1.00 2.52 H new ATOM 0 HD3 LYS B 37 24.663 -9.027 6.552 1.00 2.52 H new ATOM 0 HE2 LYS B 37 23.806 -6.840 6.027 1.00 2.77 H new ATOM 0 HE3 LYS B 37 22.170 -7.296 6.459 1.00 2.77 H new ATOM 0 HZ1 LYS B 37 23.206 -5.988 8.200 1.00 3.10 H new ATOM 0 HZ2 LYS B 37 22.883 -7.555 8.768 1.00 3.10 H new ATOM 0 HZ3 LYS B 37 24.468 -7.114 8.348 1.00 3.10 H new ATOM 1541 N VAL B 38 19.313 -9.858 3.121 1.00 2.07 N ATOM 1542 CA VAL B 38 17.924 -9.634 2.738 1.00 2.08 C ATOM 1543 C VAL B 38 17.348 -10.881 2.065 1.00 2.04 C ATOM 1544 O VAL B 38 16.249 -11.321 2.406 1.00 2.07 O ATOM 1545 CB VAL B 38 17.776 -8.396 1.837 1.00 2.17 C ATOM 1546 CG1 VAL B 38 18.619 -7.252 2.377 1.00 2.33 C ATOM 1547 CG2 VAL B 38 18.134 -8.699 0.403 1.00 2.21 C ATOM 0 H VAL B 38 19.995 -9.303 2.603 1.00 2.07 H new ATOM 0 HA VAL B 38 17.353 -9.439 3.646 1.00 2.08 H new ATOM 0 HB VAL B 38 16.728 -8.097 1.848 1.00 2.17 H new ATOM 0 HG11 VAL B 38 18.507 -6.381 1.731 1.00 2.33 H new ATOM 0 HG12 VAL B 38 18.289 -7.001 3.385 1.00 2.33 H new ATOM 0 HG13 VAL B 38 19.667 -7.552 2.402 1.00 2.33 H new ATOM 0 HG21 VAL B 38 18.016 -7.798 -0.200 1.00 2.21 H new ATOM 0 HG22 VAL B 38 19.169 -9.038 0.350 1.00 2.21 H new ATOM 0 HG23 VAL B 38 17.476 -9.480 0.021 1.00 2.21 H new ATOM 1557 N GLU B 39 18.093 -11.444 1.116 1.00 2.06 N ATOM 1558 CA GLU B 39 17.665 -12.654 0.434 1.00 2.17 C ATOM 1559 C GLU B 39 17.565 -13.783 1.437 1.00 2.25 C ATOM 1560 O GLU B 39 16.658 -14.605 1.356 1.00 2.39 O ATOM 1561 CB GLU B 39 18.611 -13.028 -0.709 1.00 2.31 C ATOM 1562 CG GLU B 39 17.927 -13.053 -2.071 1.00 2.51 C ATOM 1563 CD GLU B 39 17.169 -14.348 -2.336 1.00 2.75 C ATOM 1564 OE1 GLU B 39 17.638 -15.426 -1.894 1.00 2.96 O ATOM 1565 OE2 GLU B 39 16.093 -14.295 -2.973 1.00 3.00 O ATOM 0 H GLU B 39 18.994 -11.079 0.805 1.00 2.06 H new ATOM 0 HA GLU B 39 16.687 -12.472 -0.011 1.00 2.17 H new ATOM 0 HB2 GLU B 39 19.436 -12.316 -0.737 1.00 2.31 H new ATOM 0 HB3 GLU B 39 19.043 -14.009 -0.508 1.00 2.31 H new ATOM 0 HG2 GLU B 39 17.235 -12.214 -2.139 1.00 2.51 H new ATOM 0 HG3 GLU B 39 18.676 -12.912 -2.850 1.00 2.51 H new ATOM 1572 N ALA B 40 18.497 -13.820 2.394 1.00 2.22 N ATOM 1573 CA ALA B 40 18.438 -14.837 3.427 1.00 2.38 C ATOM 1574 C ALA B 40 17.137 -14.679 4.173 1.00 2.45 C ATOM 1575 O ALA B 40 16.334 -15.597 4.233 1.00 2.65 O ATOM 1576 CB ALA B 40 19.591 -14.731 4.412 1.00 2.37 C ATOM 0 H ALA B 40 19.280 -13.171 2.469 1.00 2.22 H new ATOM 0 HA ALA B 40 18.509 -15.813 2.947 1.00 2.38 H new ATOM 0 HB1 ALA B 40 19.500 -15.514 5.164 1.00 2.37 H new ATOM 0 HB2 ALA B 40 20.536 -14.846 3.880 1.00 2.37 H new ATOM 0 HB3 ALA B 40 19.565 -13.756 4.899 1.00 2.37 H new ATOM 1582 N ALA B 41 16.917 -13.474 4.684 1.00 2.34 N ATOM 1583 CA ALA B 41 15.723 -13.165 5.437 1.00 2.45 C ATOM 1584 C ALA B 41 14.442 -13.569 4.717 1.00 2.47 C ATOM 1585 O ALA B 41 13.612 -14.279 5.277 1.00 2.68 O ATOM 1586 CB ALA B 41 15.700 -11.687 5.728 1.00 2.39 C ATOM 0 H ALA B 41 17.563 -12.691 4.585 1.00 2.34 H new ATOM 0 HA ALA B 41 15.757 -13.744 6.360 1.00 2.45 H new ATOM 0 HB1 ALA B 41 14.803 -11.442 6.296 1.00 2.39 H new ATOM 0 HB2 ALA B 41 16.582 -11.417 6.308 1.00 2.39 H new ATOM 0 HB3 ALA B 41 15.698 -11.132 4.790 1.00 2.39 H new ATOM 1592 N MET B 42 14.296 -13.148 3.471 1.00 2.31 N ATOM 1593 CA MET B 42 13.102 -13.477 2.704 1.00 2.35 C ATOM 1594 C MET B 42 13.007 -14.981 2.479 1.00 2.59 C ATOM 1595 O MET B 42 11.917 -15.542 2.420 1.00 2.74 O ATOM 1596 CB MET B 42 13.052 -12.723 1.375 1.00 2.21 C ATOM 1597 CG MET B 42 14.244 -12.950 0.481 1.00 2.23 C ATOM 1598 SD MET B 42 14.237 -11.842 -0.931 1.00 2.21 S ATOM 1599 CE MET B 42 14.272 -10.286 -0.054 1.00 2.06 C ATOM 0 H MET B 42 14.982 -12.582 2.971 1.00 2.31 H new ATOM 0 HA MET B 42 12.239 -13.158 3.288 1.00 2.35 H new ATOM 0 HB2 MET B 42 12.150 -13.018 0.838 1.00 2.21 H new ATOM 0 HB3 MET B 42 12.966 -11.656 1.580 1.00 2.21 H new ATOM 0 HG2 MET B 42 15.160 -12.805 1.053 1.00 2.23 H new ATOM 0 HG3 MET B 42 14.246 -13.983 0.133 1.00 2.23 H new ATOM 0 HE1 MET B 42 14.707 -9.518 -0.693 1.00 2.06 H new ATOM 0 HE2 MET B 42 13.256 -9.999 0.219 1.00 2.06 H new ATOM 0 HE3 MET B 42 14.874 -10.390 0.849 1.00 2.06 H new ATOM 1609 N ALA B 43 14.158 -15.628 2.355 1.00 2.65 N ATOM 1610 CA ALA B 43 14.200 -17.063 2.107 1.00 2.94 C ATOM 1611 C ALA B 43 13.781 -17.841 3.345 1.00 3.17 C ATOM 1612 O ALA B 43 12.974 -18.765 3.267 1.00 3.43 O ATOM 1613 CB ALA B 43 15.586 -17.493 1.655 1.00 2.97 C ATOM 0 H ALA B 43 15.073 -15.183 2.422 1.00 2.65 H new ATOM 0 HA ALA B 43 13.493 -17.285 1.308 1.00 2.94 H new ATOM 0 HB1 ALA B 43 15.593 -18.568 1.476 1.00 2.97 H new ATOM 0 HB2 ALA B 43 15.847 -16.970 0.735 1.00 2.97 H new ATOM 0 HB3 ALA B 43 16.313 -17.249 2.430 1.00 2.97 H new ATOM 1619 N GLU B 44 14.324 -17.439 4.486 1.00 3.13 N ATOM 1620 CA GLU B 44 14.037 -18.100 5.751 1.00 3.41 C ATOM 1621 C GLU B 44 12.590 -17.901 6.156 1.00 3.51 C ATOM 1622 O GLU B 44 11.932 -18.828 6.625 1.00 3.81 O ATOM 1623 CB GLU B 44 14.935 -17.549 6.849 1.00 3.38 C ATOM 1624 CG GLU B 44 16.372 -17.352 6.423 1.00 3.23 C ATOM 1625 CD GLU B 44 17.340 -18.279 7.130 1.00 3.42 C ATOM 1626 OE1 GLU B 44 17.839 -17.913 8.216 1.00 3.67 O ATOM 1627 OE2 GLU B 44 17.593 -19.388 6.606 1.00 3.57 O ATOM 0 H GLU B 44 14.970 -16.653 4.561 1.00 3.13 H new ATOM 0 HA GLU B 44 14.225 -19.165 5.616 1.00 3.41 H new ATOM 0 HB2 GLU B 44 14.533 -16.595 7.189 1.00 3.38 H new ATOM 0 HB3 GLU B 44 14.909 -18.228 7.701 1.00 3.38 H new ATOM 0 HG2 GLU B 44 16.449 -17.509 5.347 1.00 3.23 H new ATOM 0 HG3 GLU B 44 16.662 -16.319 6.616 1.00 3.23 H new ATOM 1634 N LEU B 45 12.097 -16.687 5.970 1.00 3.28 N ATOM 1635 CA LEU B 45 10.721 -16.384 6.335 1.00 3.36 C ATOM 1636 C LEU B 45 9.746 -16.882 5.277 1.00 3.35 C ATOM 1637 O LEU B 45 8.535 -16.790 5.461 1.00 3.40 O ATOM 1638 CB LEU B 45 10.529 -14.877 6.523 1.00 3.17 C ATOM 1639 CG LEU B 45 11.593 -14.167 7.359 1.00 3.15 C ATOM 1640 CD1 LEU B 45 11.107 -12.785 7.771 1.00 3.11 C ATOM 1641 CD2 LEU B 45 11.974 -15.003 8.572 1.00 3.47 C ATOM 0 H LEU B 45 12.619 -15.905 5.574 1.00 3.28 H new ATOM 0 HA LEU B 45 10.516 -16.897 7.275 1.00 3.36 H new ATOM 0 HB2 LEU B 45 10.496 -14.409 5.539 1.00 3.17 H new ATOM 0 HB3 LEU B 45 9.558 -14.709 6.988 1.00 3.17 H new ATOM 0 HG LEU B 45 12.488 -14.043 6.750 1.00 3.15 H new ATOM 0 HD11 LEU B 45 11.876 -12.291 8.366 1.00 3.11 H new ATOM 0 HD12 LEU B 45 10.901 -12.191 6.880 1.00 3.11 H new ATOM 0 HD13 LEU B 45 10.196 -12.881 8.362 1.00 3.11 H new ATOM 0 HD21 LEU B 45 12.733 -14.478 9.152 1.00 3.47 H new ATOM 0 HD22 LEU B 45 11.093 -15.168 9.192 1.00 3.47 H new ATOM 0 HD23 LEU B 45 12.370 -15.963 8.242 1.00 3.47 H new