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: A 18 GLN : amide:sc= -0.578 K(o=-1.2,f=-9.3!) USER MOD Set 1.2: A 19 THR OG1 : rot 5:sc= -0.658 USER MOD Single : A 5 THR OG1 : rot -66:sc= 1.24 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -158:sc= 1.26 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 21 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 23:sc= 0.347 USER MOD Single : A 37 LYS NZ :NH3+ 138:sc= 1.25 (180deg=0.552) USER MOD Single : A 42 MET CE :methyl 161:sc= -2.26 (180deg=-4.07!) USER MOD Single : A 46 ASN : amide:sc= -0.985 K(o=-0.99,f=0) USER MOD Single : B 5 THR OG1 : rot 94:sc= 1.24 USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 12 TYR OH : rot 30:sc= 0 USER MOD Single : B 16 SER OG : rot 180:sc= 0.0352 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 18 GLN : amide:sc= -1.01 K(o=-1,f=-0.12) USER MOD Single : B 19 THR OG1 : rot -169:sc= -0.749 USER MOD Single : B 21 SER OG : rot 180:sc= 0 USER MOD Single : B 37 LYS NZ :NH3+ 146:sc= 1.3 (180deg=0.174) USER MOD Single : B 42 MET CE :methyl 153:sc= -1.78 (180deg=-3.47!) USER MOD ----------------------------------------------------------------- ATOM 72 N THR A 5 -7.227 0.140 -10.978 1.00 3.14 N ATOM 73 CA THR A 5 -7.108 0.347 -9.544 1.00 3.01 C ATOM 74 C THR A 5 -8.487 0.236 -8.958 1.00 2.85 C ATOM 75 O THR A 5 -9.478 0.349 -9.679 1.00 2.89 O ATOM 76 CB THR A 5 -6.521 1.723 -9.169 1.00 3.29 C ATOM 77 OG1 THR A 5 -7.302 2.778 -9.744 1.00 3.55 O ATOM 78 CG2 THR A 5 -5.078 1.846 -9.615 1.00 3.52 C ATOM 0 HA THR A 5 -6.421 -0.403 -9.152 1.00 3.01 H new ATOM 0 HB THR A 5 -6.552 1.810 -8.083 1.00 3.29 H new ATOM 0 HG1 THR A 5 -7.220 2.751 -10.720 1.00 3.55 H new ATOM 0 HG21 THR A 5 -4.693 2.827 -9.336 1.00 3.52 H new ATOM 0 HG22 THR A 5 -4.481 1.072 -9.133 1.00 3.52 H new ATOM 0 HG23 THR A 5 -5.020 1.728 -10.697 1.00 3.52 H new ATOM 86 N LEU A 6 -8.583 -0.004 -7.671 1.00 2.72 N ATOM 87 CA LEU A 6 -9.896 -0.109 -7.068 1.00 2.62 C ATOM 88 C LEU A 6 -10.692 1.186 -7.248 1.00 2.85 C ATOM 89 O LEU A 6 -11.921 1.175 -7.268 1.00 2.79 O ATOM 90 CB LEU A 6 -9.792 -0.512 -5.614 1.00 2.55 C ATOM 91 CG LEU A 6 -10.255 -1.929 -5.340 1.00 2.31 C ATOM 92 CD1 LEU A 6 -10.299 -2.197 -3.846 1.00 2.37 C ATOM 93 CD2 LEU A 6 -11.615 -2.165 -5.982 1.00 2.25 C ATOM 0 H LEU A 6 -7.795 -0.127 -7.035 1.00 2.72 H new ATOM 0 HA LEU A 6 -10.445 -0.896 -7.584 1.00 2.62 H new ATOM 0 HB2 LEU A 6 -8.756 -0.409 -5.291 1.00 2.55 H new ATOM 0 HB3 LEU A 6 -10.384 0.177 -5.012 1.00 2.55 H new ATOM 0 HG LEU A 6 -9.542 -2.626 -5.781 1.00 2.31 H new ATOM 0 HD11 LEU A 6 -10.634 -3.219 -3.669 1.00 2.37 H new ATOM 0 HD12 LEU A 6 -9.303 -2.063 -3.423 1.00 2.37 H new ATOM 0 HD13 LEU A 6 -10.992 -1.502 -3.372 1.00 2.37 H new ATOM 0 HD21 LEU A 6 -11.940 -3.186 -5.780 1.00 2.25 H new ATOM 0 HD22 LEU A 6 -12.340 -1.464 -5.567 1.00 2.25 H new ATOM 0 HD23 LEU A 6 -11.540 -2.014 -7.059 1.00 2.25 H new ATOM 105 N TYR A 7 -9.971 2.292 -7.400 1.00 3.13 N ATOM 106 CA TYR A 7 -10.581 3.610 -7.618 1.00 3.41 C ATOM 107 C TYR A 7 -11.307 3.638 -8.960 1.00 3.42 C ATOM 108 O TYR A 7 -12.381 4.216 -9.107 1.00 3.50 O ATOM 109 CB TYR A 7 -9.510 4.705 -7.639 1.00 3.74 C ATOM 110 CG TYR A 7 -9.004 5.147 -6.289 1.00 3.86 C ATOM 111 CD1 TYR A 7 -9.857 5.695 -5.337 1.00 3.98 C ATOM 112 CD2 TYR A 7 -7.653 5.046 -5.982 1.00 3.89 C ATOM 113 CE1 TYR A 7 -9.377 6.122 -4.114 1.00 4.16 C ATOM 114 CE2 TYR A 7 -7.167 5.478 -4.765 1.00 4.04 C ATOM 115 CZ TYR A 7 -8.032 6.016 -3.835 1.00 4.20 C ATOM 116 OH TYR A 7 -7.550 6.452 -2.624 1.00 4.39 O ATOM 0 H TYR A 7 -8.951 2.306 -7.377 1.00 3.13 H new ATOM 0 HA TYR A 7 -11.281 3.790 -6.802 1.00 3.41 H new ATOM 0 HB2 TYR A 7 -8.663 4.349 -8.226 1.00 3.74 H new ATOM 0 HB3 TYR A 7 -9.914 5.574 -8.158 1.00 3.74 H new ATOM 0 HD1 TYR A 7 -10.910 5.788 -5.557 1.00 3.98 H new ATOM 0 HD2 TYR A 7 -6.973 4.623 -6.707 1.00 3.89 H new ATOM 0 HE1 TYR A 7 -10.053 6.537 -3.380 1.00 4.16 H new ATOM 0 HE2 TYR A 7 -6.114 5.395 -4.542 1.00 4.04 H new ATOM 0 HH TYR A 7 -6.582 6.305 -2.585 1.00 4.39 H new ATOM 126 N ASP A 8 -10.688 2.968 -9.915 1.00 3.37 N ATOM 127 CA ASP A 8 -11.156 2.889 -11.291 1.00 3.45 C ATOM 128 C ASP A 8 -12.474 2.154 -11.359 1.00 3.21 C ATOM 129 O ASP A 8 -13.410 2.599 -12.025 1.00 3.31 O ATOM 130 CB ASP A 8 -10.080 2.190 -12.142 1.00 3.49 C ATOM 131 CG ASP A 8 -8.916 3.096 -12.475 1.00 3.79 C ATOM 132 OD1 ASP A 8 -9.150 4.246 -12.906 1.00 4.13 O ATOM 133 OD2 ASP A 8 -7.758 2.653 -12.298 1.00 3.72 O ATOM 0 H ASP A 8 -9.824 2.450 -9.753 1.00 3.37 H new ATOM 0 HA ASP A 8 -11.323 3.892 -11.684 1.00 3.45 H new ATOM 0 HB2 ASP A 8 -9.712 1.315 -11.607 1.00 3.49 H new ATOM 0 HB3 ASP A 8 -10.531 1.831 -13.067 1.00 3.49 H new ATOM 138 N VAL A 9 -12.558 1.037 -10.652 1.00 2.91 N ATOM 139 CA VAL A 9 -13.771 0.257 -10.632 1.00 2.70 C ATOM 140 C VAL A 9 -14.840 1.025 -9.895 1.00 2.72 C ATOM 141 O VAL A 9 -15.989 1.077 -10.307 1.00 2.70 O ATOM 142 CB VAL A 9 -13.551 -1.093 -9.941 1.00 2.43 C ATOM 143 CG1 VAL A 9 -14.851 -1.848 -9.830 1.00 2.28 C ATOM 144 CG2 VAL A 9 -12.524 -1.915 -10.690 1.00 2.45 C ATOM 0 H VAL A 9 -11.798 0.657 -10.088 1.00 2.91 H new ATOM 0 HA VAL A 9 -14.078 0.069 -11.661 1.00 2.70 H new ATOM 0 HB VAL A 9 -13.174 -0.905 -8.936 1.00 2.43 H new ATOM 0 HG11 VAL A 9 -14.676 -2.804 -9.337 1.00 2.28 H new ATOM 0 HG12 VAL A 9 -15.562 -1.264 -9.246 1.00 2.28 H new ATOM 0 HG13 VAL A 9 -15.256 -2.023 -10.827 1.00 2.28 H new ATOM 0 HG21 VAL A 9 -12.382 -2.870 -10.183 1.00 2.45 H new ATOM 0 HG22 VAL A 9 -12.872 -2.092 -11.708 1.00 2.45 H new ATOM 0 HG23 VAL A 9 -11.577 -1.376 -10.719 1.00 2.45 H new ATOM 154 N ALA A 10 -14.418 1.635 -8.807 1.00 2.80 N ATOM 155 CA ALA A 10 -15.308 2.410 -7.955 1.00 2.91 C ATOM 156 C ALA A 10 -15.994 3.524 -8.728 1.00 3.14 C ATOM 157 O ALA A 10 -17.216 3.681 -8.664 1.00 3.12 O ATOM 158 CB ALA A 10 -14.509 2.971 -6.794 1.00 3.09 C ATOM 0 H ALA A 10 -13.450 1.610 -8.485 1.00 2.80 H new ATOM 0 HA ALA A 10 -16.095 1.756 -7.578 1.00 2.91 H new ATOM 0 HB1 ALA A 10 -15.166 3.554 -6.148 1.00 3.09 H new ATOM 0 HB2 ALA A 10 -14.073 2.152 -6.223 1.00 3.09 H new ATOM 0 HB3 ALA A 10 -13.714 3.611 -7.175 1.00 3.09 H new ATOM 164 N GLU A 11 -15.215 4.253 -9.498 1.00 3.37 N ATOM 165 CA GLU A 11 -15.748 5.361 -10.275 1.00 3.64 C ATOM 166 C GLU A 11 -16.661 4.831 -11.362 1.00 3.52 C ATOM 167 O GLU A 11 -17.780 5.313 -11.549 1.00 3.57 O ATOM 168 CB GLU A 11 -14.624 6.199 -10.889 1.00 3.95 C ATOM 169 CG GLU A 11 -14.063 7.253 -9.949 1.00 4.31 C ATOM 170 CD GLU A 11 -13.246 8.304 -10.678 1.00 4.89 C ATOM 171 OE1 GLU A 11 -13.590 8.634 -11.834 1.00 5.24 O ATOM 172 OE2 GLU A 11 -12.255 8.799 -10.096 1.00 5.23 O ATOM 0 H GLU A 11 -14.212 4.102 -9.605 1.00 3.37 H new ATOM 0 HA GLU A 11 -16.318 6.006 -9.607 1.00 3.64 H new ATOM 0 HB2 GLU A 11 -13.817 5.536 -11.200 1.00 3.95 H new ATOM 0 HB3 GLU A 11 -14.998 6.689 -11.788 1.00 3.95 H new ATOM 0 HG2 GLU A 11 -14.884 7.737 -9.420 1.00 4.31 H new ATOM 0 HG3 GLU A 11 -13.440 6.770 -9.197 1.00 4.31 H new ATOM 179 N TYR A 12 -16.160 3.845 -12.083 1.00 3.40 N ATOM 180 CA TYR A 12 -16.896 3.219 -13.164 1.00 3.35 C ATOM 181 C TYR A 12 -18.189 2.563 -12.670 1.00 3.08 C ATOM 182 O TYR A 12 -19.178 2.500 -13.404 1.00 3.11 O ATOM 183 CB TYR A 12 -16.008 2.174 -13.828 1.00 3.31 C ATOM 184 CG TYR A 12 -16.597 1.571 -15.071 1.00 3.39 C ATOM 185 CD1 TYR A 12 -16.834 2.337 -16.203 1.00 3.70 C ATOM 186 CD2 TYR A 12 -16.913 0.228 -15.105 1.00 3.19 C ATOM 187 CE1 TYR A 12 -17.373 1.771 -17.340 1.00 3.82 C ATOM 188 CE2 TYR A 12 -17.449 -0.352 -16.234 1.00 3.34 C ATOM 189 CZ TYR A 12 -17.678 0.428 -17.355 1.00 3.64 C ATOM 190 OH TYR A 12 -18.212 -0.130 -18.495 1.00 3.82 O ATOM 0 H TYR A 12 -15.229 3.455 -11.935 1.00 3.40 H new ATOM 0 HA TYR A 12 -17.175 3.992 -13.880 1.00 3.35 H new ATOM 0 HB2 TYR A 12 -15.051 2.631 -14.077 1.00 3.31 H new ATOM 0 HB3 TYR A 12 -15.804 1.378 -13.112 1.00 3.31 H new ATOM 0 HD1 TYR A 12 -16.594 3.390 -16.194 1.00 3.70 H new ATOM 0 HD2 TYR A 12 -16.737 -0.380 -14.230 1.00 3.19 H new ATOM 0 HE1 TYR A 12 -17.555 2.378 -18.214 1.00 3.82 H new ATOM 0 HE2 TYR A 12 -17.688 -1.405 -16.245 1.00 3.34 H new ATOM 0 HH TYR A 12 -18.690 -0.953 -18.263 1.00 3.82 H new ATOM 200 N ALA A 13 -18.189 2.098 -11.422 1.00 2.87 N ATOM 201 CA ALA A 13 -19.365 1.438 -10.864 1.00 2.66 C ATOM 202 C ALA A 13 -20.353 2.479 -10.372 1.00 2.78 C ATOM 203 O ALA A 13 -21.564 2.250 -10.317 1.00 2.70 O ATOM 204 CB ALA A 13 -18.965 0.542 -9.716 1.00 2.47 C ATOM 0 H ALA A 13 -17.396 2.165 -10.784 1.00 2.87 H new ATOM 0 HA ALA A 13 -19.830 0.834 -11.643 1.00 2.66 H new ATOM 0 HB1 ALA A 13 -19.851 0.055 -9.308 1.00 2.47 H new ATOM 0 HB2 ALA A 13 -18.266 -0.215 -10.072 1.00 2.47 H new ATOM 0 HB3 ALA A 13 -18.488 1.138 -8.938 1.00 2.47 H new ATOM 210 N GLY A 14 -19.807 3.626 -10.004 1.00 3.02 N ATOM 211 CA GLY A 14 -20.610 4.722 -9.531 1.00 3.22 C ATOM 212 C GLY A 14 -20.815 4.628 -8.049 1.00 3.21 C ATOM 213 O GLY A 14 -21.872 4.978 -7.522 1.00 3.28 O ATOM 0 H GLY A 14 -18.805 3.815 -10.027 1.00 3.02 H new ATOM 0 HA2 GLY A 14 -20.125 5.667 -9.777 1.00 3.22 H new ATOM 0 HA3 GLY A 14 -21.575 4.717 -10.038 1.00 3.22 H new ATOM 217 N VAL A 15 -19.788 4.134 -7.390 1.00 3.16 N ATOM 218 CA VAL A 15 -19.809 3.929 -5.954 1.00 3.22 C ATOM 219 C VAL A 15 -18.490 4.342 -5.344 1.00 3.39 C ATOM 220 O VAL A 15 -17.449 4.240 -5.989 1.00 3.33 O ATOM 221 CB VAL A 15 -20.089 2.467 -5.615 1.00 2.96 C ATOM 222 CG1 VAL A 15 -21.546 2.147 -5.826 1.00 2.89 C ATOM 223 CG2 VAL A 15 -19.237 1.585 -6.481 1.00 2.72 C ATOM 0 H VAL A 15 -18.912 3.862 -7.835 1.00 3.16 H new ATOM 0 HA VAL A 15 -20.608 4.545 -5.541 1.00 3.22 H new ATOM 0 HB VAL A 15 -19.848 2.291 -4.567 1.00 2.96 H new ATOM 0 HG11 VAL A 15 -21.728 1.101 -5.580 1.00 2.89 H new ATOM 0 HG12 VAL A 15 -22.155 2.783 -5.183 1.00 2.89 H new ATOM 0 HG13 VAL A 15 -21.811 2.326 -6.868 1.00 2.89 H new ATOM 0 HG21 VAL A 15 -19.434 0.540 -6.242 1.00 2.72 H new ATOM 0 HG22 VAL A 15 -19.472 1.768 -7.529 1.00 2.72 H new ATOM 0 HG23 VAL A 15 -18.185 1.806 -6.302 1.00 2.72 H new ATOM 233 N SER A 16 -18.530 4.846 -4.127 1.00 3.63 N ATOM 234 CA SER A 16 -17.315 5.278 -3.468 1.00 3.82 C ATOM 235 C SER A 16 -16.301 4.144 -3.406 1.00 3.58 C ATOM 236 O SER A 16 -16.652 2.965 -3.352 1.00 3.34 O ATOM 237 CB SER A 16 -17.608 5.822 -2.078 1.00 4.13 C ATOM 238 OG SER A 16 -18.628 6.806 -2.123 1.00 4.34 O ATOM 0 H SER A 16 -19.382 4.966 -3.579 1.00 3.63 H new ATOM 0 HA SER A 16 -16.884 6.087 -4.057 1.00 3.82 H new ATOM 0 HB2 SER A 16 -17.912 5.007 -1.421 1.00 4.13 H new ATOM 0 HB3 SER A 16 -16.701 6.252 -1.653 1.00 4.13 H new ATOM 0 HG SER A 16 -18.801 7.140 -1.218 1.00 4.34 H new ATOM 244 N TYR A 17 -15.050 4.529 -3.421 1.00 3.68 N ATOM 245 CA TYR A 17 -13.930 3.603 -3.387 1.00 3.49 C ATOM 246 C TYR A 17 -14.032 2.602 -2.247 1.00 3.42 C ATOM 247 O TYR A 17 -13.926 1.395 -2.458 1.00 3.16 O ATOM 248 CB TYR A 17 -12.661 4.412 -3.227 1.00 3.71 C ATOM 249 CG TYR A 17 -11.456 3.561 -3.016 1.00 3.56 C ATOM 250 CD1 TYR A 17 -10.921 2.805 -4.048 1.00 3.31 C ATOM 251 CD2 TYR A 17 -10.850 3.523 -1.782 1.00 3.69 C ATOM 252 CE1 TYR A 17 -9.807 2.026 -3.841 1.00 3.18 C ATOM 253 CE2 TYR A 17 -9.745 2.755 -1.566 1.00 3.55 C ATOM 254 CZ TYR A 17 -9.231 1.973 -2.659 1.00 3.28 C ATOM 255 OH TYR A 17 -8.112 1.232 -2.378 1.00 3.16 O ATOM 0 H TYR A 17 -14.769 5.509 -3.458 1.00 3.68 H new ATOM 0 HA TYR A 17 -13.931 3.031 -4.315 1.00 3.49 H new ATOM 0 HB2 TYR A 17 -12.514 5.028 -4.114 1.00 3.71 H new ATOM 0 HB3 TYR A 17 -12.773 5.091 -2.382 1.00 3.71 H new ATOM 0 HD1 TYR A 17 -11.384 2.828 -5.024 1.00 3.31 H new ATOM 0 HD2 TYR A 17 -11.256 4.111 -0.972 1.00 3.69 H new ATOM 0 HE1 TYR A 17 -9.400 1.450 -4.659 1.00 3.18 H new ATOM 0 HE2 TYR A 17 -9.267 2.734 -0.598 1.00 3.55 H new ATOM 0 HH TYR A 17 -7.869 1.351 -1.436 1.00 3.16 H new ATOM 265 N GLN A 18 -14.261 3.110 -1.051 1.00 3.70 N ATOM 266 CA GLN A 18 -14.354 2.260 0.134 1.00 3.76 C ATOM 267 C GLN A 18 -15.544 1.296 0.047 1.00 3.60 C ATOM 268 O GLN A 18 -15.568 0.271 0.728 1.00 3.59 O ATOM 269 CB GLN A 18 -14.399 3.088 1.435 1.00 4.16 C ATOM 270 CG GLN A 18 -14.638 4.585 1.256 1.00 4.57 C ATOM 271 CD GLN A 18 -16.082 4.931 0.950 1.00 5.01 C ATOM 272 OE1 GLN A 18 -16.826 4.130 0.392 1.00 5.50 O ATOM 273 NE2 GLN A 18 -16.488 6.136 1.310 1.00 5.22 N ATOM 0 H GLN A 18 -14.387 4.106 -0.868 1.00 3.70 H new ATOM 0 HA GLN A 18 -13.445 1.659 0.164 1.00 3.76 H new ATOM 0 HB2 GLN A 18 -15.186 2.686 2.073 1.00 4.16 H new ATOM 0 HB3 GLN A 18 -13.457 2.950 1.965 1.00 4.16 H new ATOM 0 HG2 GLN A 18 -14.332 5.106 2.163 1.00 4.57 H new ATOM 0 HG3 GLN A 18 -14.005 4.953 0.448 1.00 4.57 H new ATOM 0 HE21 GLN A 18 -15.841 6.775 1.772 1.00 5.22 H new ATOM 0 HE22 GLN A 18 -17.448 6.427 1.126 1.00 5.22 H new ATOM 282 N THR A 19 -16.519 1.620 -0.799 1.00 3.52 N ATOM 283 CA THR A 19 -17.682 0.777 -0.985 1.00 3.39 C ATOM 284 C THR A 19 -17.293 -0.513 -1.687 1.00 3.07 C ATOM 285 O THR A 19 -17.410 -1.598 -1.122 1.00 3.08 O ATOM 286 CB THR A 19 -18.746 1.510 -1.827 1.00 3.36 C ATOM 287 OG1 THR A 19 -18.853 2.862 -1.380 1.00 3.65 O ATOM 288 CG2 THR A 19 -20.097 0.832 -1.730 1.00 3.31 C ATOM 0 H THR A 19 -16.520 2.467 -1.367 1.00 3.52 H new ATOM 0 HA THR A 19 -18.094 0.545 -0.003 1.00 3.39 H new ATOM 0 HB THR A 19 -18.433 1.483 -2.871 1.00 3.36 H new ATOM 0 HG1 THR A 19 -18.171 3.036 -0.698 1.00 3.65 H new ATOM 0 HG21 THR A 19 -20.821 1.376 -2.336 1.00 3.31 H new ATOM 0 HG22 THR A 19 -20.017 -0.193 -2.093 1.00 3.31 H new ATOM 0 HG23 THR A 19 -20.426 0.824 -0.691 1.00 3.31 H new ATOM 296 N VAL A 20 -16.794 -0.378 -2.904 1.00 2.85 N ATOM 297 CA VAL A 20 -16.392 -1.525 -3.697 1.00 2.58 C ATOM 298 C VAL A 20 -15.152 -2.195 -3.113 1.00 2.57 C ATOM 299 O VAL A 20 -14.954 -3.398 -3.274 1.00 2.46 O ATOM 300 CB VAL A 20 -16.224 -1.161 -5.191 1.00 2.42 C ATOM 301 CG1 VAL A 20 -16.528 0.302 -5.423 1.00 2.61 C ATOM 302 CG2 VAL A 20 -14.854 -1.478 -5.749 1.00 2.31 C ATOM 0 H VAL A 20 -16.657 0.521 -3.366 1.00 2.85 H new ATOM 0 HA VAL A 20 -17.197 -2.258 -3.651 1.00 2.58 H new ATOM 0 HB VAL A 20 -16.939 -1.788 -5.723 1.00 2.42 H new ATOM 0 HG11 VAL A 20 -16.404 0.536 -6.480 1.00 2.61 H new ATOM 0 HG12 VAL A 20 -17.555 0.512 -5.123 1.00 2.61 H new ATOM 0 HG13 VAL A 20 -15.845 0.913 -4.833 1.00 2.61 H new ATOM 0 HG21 VAL A 20 -14.815 -1.194 -6.801 1.00 2.31 H new ATOM 0 HG22 VAL A 20 -14.098 -0.922 -5.195 1.00 2.31 H new ATOM 0 HG23 VAL A 20 -14.661 -2.547 -5.654 1.00 2.31 H new ATOM 312 N SER A 21 -14.318 -1.413 -2.447 1.00 2.73 N ATOM 313 CA SER A 21 -13.131 -1.955 -1.798 1.00 2.74 C ATOM 314 C SER A 21 -13.564 -3.001 -0.772 1.00 2.85 C ATOM 315 O SER A 21 -13.003 -4.097 -0.701 1.00 2.78 O ATOM 316 CB SER A 21 -12.326 -0.838 -1.125 1.00 2.97 C ATOM 317 OG SER A 21 -11.145 -1.337 -0.520 1.00 3.19 O ATOM 0 H SER A 21 -14.438 -0.406 -2.341 1.00 2.73 H new ATOM 0 HA SER A 21 -12.489 -2.422 -2.545 1.00 2.74 H new ATOM 0 HB2 SER A 21 -12.065 -0.081 -1.864 1.00 2.97 H new ATOM 0 HB3 SER A 21 -12.942 -0.348 -0.371 1.00 2.97 H new ATOM 0 HG SER A 21 -10.655 -0.599 -0.102 1.00 3.19 H new ATOM 323 N ARG A 22 -14.604 -2.661 -0.011 1.00 3.06 N ATOM 324 CA ARG A 22 -15.149 -3.558 0.999 1.00 3.25 C ATOM 325 C ARG A 22 -15.823 -4.735 0.307 1.00 3.12 C ATOM 326 O ARG A 22 -15.899 -5.835 0.846 1.00 3.25 O ATOM 327 CB ARG A 22 -16.131 -2.796 1.911 1.00 3.54 C ATOM 328 CG ARG A 22 -17.568 -3.309 1.873 1.00 3.73 C ATOM 329 CD ARG A 22 -18.566 -2.189 1.624 1.00 3.83 C ATOM 330 NE ARG A 22 -18.597 -1.213 2.714 1.00 3.92 N ATOM 331 CZ ARG A 22 -19.719 -0.663 3.187 1.00 4.17 C ATOM 332 NH1 ARG A 22 -20.897 -1.007 2.683 1.00 4.31 N ATOM 333 NH2 ARG A 22 -19.662 0.233 4.165 1.00 4.44 N ATOM 0 H ARG A 22 -15.086 -1.765 -0.078 1.00 3.06 H new ATOM 0 HA ARG A 22 -14.348 -3.941 1.631 1.00 3.25 H new ATOM 0 HB2 ARG A 22 -15.768 -2.849 2.937 1.00 3.54 H new ATOM 0 HB3 ARG A 22 -16.128 -1.744 1.626 1.00 3.54 H new ATOM 0 HG2 ARG A 22 -17.664 -4.061 1.090 1.00 3.73 H new ATOM 0 HG3 ARG A 22 -17.803 -3.800 2.817 1.00 3.73 H new ATOM 0 HD2 ARG A 22 -18.313 -1.681 0.693 1.00 3.83 H new ATOM 0 HD3 ARG A 22 -19.561 -2.615 1.494 1.00 3.83 H new ATOM 0 HE ARG A 22 -17.711 -0.937 3.137 1.00 3.92 H new ATOM 0 HH11 ARG A 22 -20.949 -1.694 1.931 1.00 4.31 H new ATOM 0 HH12 ARG A 22 -21.751 -0.584 3.048 1.00 4.31 H new ATOM 0 HH21 ARG A 22 -18.760 0.503 4.557 1.00 4.44 H new ATOM 0 HH22 ARG A 22 -20.520 0.651 4.524 1.00 4.44 H new ATOM 347 N VAL A 23 -16.291 -4.478 -0.905 1.00 2.91 N ATOM 348 CA VAL A 23 -16.944 -5.482 -1.717 1.00 2.82 C ATOM 349 C VAL A 23 -15.942 -6.566 -2.096 1.00 2.72 C ATOM 350 O VAL A 23 -16.208 -7.756 -1.941 1.00 2.86 O ATOM 351 CB VAL A 23 -17.532 -4.853 -2.995 1.00 2.62 C ATOM 352 CG1 VAL A 23 -17.982 -5.920 -3.960 1.00 2.56 C ATOM 353 CG2 VAL A 23 -18.677 -3.907 -2.668 1.00 2.76 C ATOM 0 H VAL A 23 -16.226 -3.563 -1.351 1.00 2.91 H new ATOM 0 HA VAL A 23 -17.758 -5.919 -1.139 1.00 2.82 H new ATOM 0 HB VAL A 23 -16.743 -4.271 -3.471 1.00 2.62 H new ATOM 0 HG11 VAL A 23 -18.393 -5.452 -4.854 1.00 2.56 H new ATOM 0 HG12 VAL A 23 -17.131 -6.544 -4.235 1.00 2.56 H new ATOM 0 HG13 VAL A 23 -18.747 -6.537 -3.489 1.00 2.56 H new ATOM 0 HG21 VAL A 23 -19.070 -3.479 -3.590 1.00 2.76 H new ATOM 0 HG22 VAL A 23 -19.468 -4.456 -2.156 1.00 2.76 H new ATOM 0 HG23 VAL A 23 -18.315 -3.107 -2.023 1.00 2.76 H new ATOM 363 N VAL A 24 -14.780 -6.135 -2.584 1.00 2.54 N ATOM 364 CA VAL A 24 -13.717 -7.054 -2.971 1.00 2.46 C ATOM 365 C VAL A 24 -13.210 -7.820 -1.747 1.00 2.68 C ATOM 366 O VAL A 24 -12.666 -8.919 -1.856 1.00 2.72 O ATOM 367 CB VAL A 24 -12.547 -6.300 -3.664 1.00 2.28 C ATOM 368 CG1 VAL A 24 -11.346 -7.211 -3.876 1.00 2.42 C ATOM 369 CG2 VAL A 24 -13.002 -5.713 -4.996 1.00 2.15 C ATOM 0 H VAL A 24 -14.553 -5.150 -2.720 1.00 2.54 H new ATOM 0 HA VAL A 24 -14.127 -7.765 -3.688 1.00 2.46 H new ATOM 0 HB VAL A 24 -12.242 -5.487 -3.004 1.00 2.28 H new ATOM 0 HG11 VAL A 24 -10.547 -6.652 -4.362 1.00 2.42 H new ATOM 0 HG12 VAL A 24 -10.996 -7.581 -2.913 1.00 2.42 H new ATOM 0 HG13 VAL A 24 -11.635 -8.053 -4.505 1.00 2.42 H new ATOM 0 HG21 VAL A 24 -12.170 -5.189 -5.466 1.00 2.15 H new ATOM 0 HG22 VAL A 24 -13.342 -6.516 -5.650 1.00 2.15 H new ATOM 0 HG23 VAL A 24 -13.820 -5.014 -4.825 1.00 2.15 H new ATOM 508 N THR A 34 -25.435 -2.397 -6.033 1.00 2.54 N ATOM 509 CA THR A 34 -24.077 -1.966 -5.799 1.00 2.50 C ATOM 510 C THR A 34 -23.065 -3.068 -6.089 1.00 2.40 C ATOM 511 O THR A 34 -22.074 -2.826 -6.768 1.00 2.28 O ATOM 512 CB THR A 34 -23.915 -1.500 -4.359 1.00 2.73 C ATOM 513 OG1 THR A 34 -25.013 -0.645 -4.021 1.00 2.86 O ATOM 514 CG2 THR A 34 -22.597 -0.770 -4.190 1.00 2.75 C ATOM 0 HA THR A 34 -23.881 -1.141 -6.484 1.00 2.50 H new ATOM 0 HB THR A 34 -23.911 -2.362 -3.691 1.00 2.73 H new ATOM 0 HG1 THR A 34 -25.769 -0.833 -4.615 1.00 2.86 H new ATOM 0 HG21 THR A 34 -22.493 -0.442 -3.156 1.00 2.75 H new ATOM 0 HG22 THR A 34 -21.775 -1.440 -4.443 1.00 2.75 H new ATOM 0 HG23 THR A 34 -22.574 0.097 -4.850 1.00 2.75 H new ATOM 522 N ARG A 35 -23.328 -4.278 -5.605 1.00 2.51 N ATOM 523 CA ARG A 35 -22.407 -5.384 -5.828 1.00 2.50 C ATOM 524 C ARG A 35 -22.326 -5.677 -7.318 1.00 2.38 C ATOM 525 O ARG A 35 -21.265 -5.987 -7.849 1.00 2.33 O ATOM 526 CB ARG A 35 -22.850 -6.641 -5.073 1.00 2.77 C ATOM 527 CG ARG A 35 -22.531 -6.617 -3.587 1.00 2.94 C ATOM 528 CD ARG A 35 -22.890 -7.940 -2.922 1.00 3.35 C ATOM 529 NE ARG A 35 -24.141 -7.864 -2.162 1.00 3.39 N ATOM 530 CZ ARG A 35 -24.868 -8.929 -1.812 1.00 3.73 C ATOM 531 NH1 ARG A 35 -24.498 -10.144 -2.201 1.00 4.16 N ATOM 532 NH2 ARG A 35 -25.963 -8.775 -1.074 1.00 3.92 N ATOM 0 H ARG A 35 -24.159 -4.515 -5.063 1.00 2.51 H new ATOM 0 HA ARG A 35 -21.425 -5.097 -5.451 1.00 2.50 H new ATOM 0 HB2 ARG A 35 -23.925 -6.769 -5.201 1.00 2.77 H new ATOM 0 HB3 ARG A 35 -22.370 -7.510 -5.523 1.00 2.77 H new ATOM 0 HG2 ARG A 35 -21.470 -6.412 -3.444 1.00 2.94 H new ATOM 0 HG3 ARG A 35 -23.080 -5.806 -3.108 1.00 2.94 H new ATOM 0 HD2 ARG A 35 -22.978 -8.714 -3.684 1.00 3.35 H new ATOM 0 HD3 ARG A 35 -22.081 -8.239 -2.256 1.00 3.35 H new ATOM 0 HE ARG A 35 -24.477 -6.942 -1.883 1.00 3.39 H new ATOM 0 HH11 ARG A 35 -23.658 -10.265 -2.767 1.00 4.16 H new ATOM 0 HH12 ARG A 35 -25.054 -10.956 -1.933 1.00 4.16 H new ATOM 0 HH21 ARG A 35 -26.249 -7.843 -0.774 1.00 3.92 H new ATOM 0 HH22 ARG A 35 -26.517 -9.589 -0.808 1.00 3.92 H new ATOM 546 N GLU A 36 -23.467 -5.555 -7.980 1.00 2.39 N ATOM 547 CA GLU A 36 -23.561 -5.788 -9.411 1.00 2.38 C ATOM 548 C GLU A 36 -22.800 -4.709 -10.162 1.00 2.27 C ATOM 549 O GLU A 36 -22.173 -4.975 -11.178 1.00 2.33 O ATOM 550 CB GLU A 36 -25.024 -5.791 -9.870 1.00 2.47 C ATOM 551 CG GLU A 36 -25.950 -6.625 -9.000 1.00 2.59 C ATOM 552 CD GLU A 36 -27.400 -6.509 -9.433 1.00 3.03 C ATOM 553 OE1 GLU A 36 -27.773 -7.111 -10.460 1.00 3.21 O ATOM 554 OE2 GLU A 36 -28.175 -5.793 -8.759 1.00 3.55 O ATOM 0 H GLU A 36 -24.350 -5.293 -7.541 1.00 2.39 H new ATOM 0 HA GLU A 36 -23.125 -6.764 -9.626 1.00 2.38 H new ATOM 0 HB2 GLU A 36 -25.389 -4.764 -9.889 1.00 2.47 H new ATOM 0 HB3 GLU A 36 -25.071 -6.165 -10.893 1.00 2.47 H new ATOM 0 HG2 GLU A 36 -25.642 -7.670 -9.042 1.00 2.59 H new ATOM 0 HG3 GLU A 36 -25.856 -6.306 -7.962 1.00 2.59 H new ATOM 561 N LYS A 37 -22.854 -3.493 -9.635 1.00 2.21 N ATOM 562 CA LYS A 37 -22.192 -2.353 -10.252 1.00 2.23 C ATOM 563 C LYS A 37 -20.683 -2.458 -10.110 1.00 2.19 C ATOM 564 O LYS A 37 -19.954 -2.251 -11.074 1.00 2.26 O ATOM 565 CB LYS A 37 -22.690 -1.046 -9.634 1.00 2.31 C ATOM 566 CG LYS A 37 -23.901 -0.464 -10.345 1.00 2.44 C ATOM 567 CD LYS A 37 -24.931 0.068 -9.361 1.00 2.48 C ATOM 568 CE LYS A 37 -24.402 1.247 -8.561 1.00 2.57 C ATOM 569 NZ LYS A 37 -24.190 2.451 -9.414 1.00 2.84 N ATOM 0 H LYS A 37 -23.354 -3.271 -8.774 1.00 2.21 H new ATOM 0 HA LYS A 37 -22.437 -2.356 -11.314 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -22.941 -1.220 -8.588 1.00 2.31 H new ATOM 0 HB3 LYS A 37 -21.882 -0.314 -9.650 1.00 2.31 H new ATOM 0 HG2 LYS A 37 -23.582 0.340 -11.008 1.00 2.44 H new ATOM 0 HG3 LYS A 37 -24.358 -1.230 -10.971 1.00 2.44 H new ATOM 0 HD2 LYS A 37 -25.827 0.371 -9.903 1.00 2.48 H new ATOM 0 HD3 LYS A 37 -25.226 -0.729 -8.679 1.00 2.48 H new ATOM 0 HE2 LYS A 37 -25.104 1.487 -7.763 1.00 2.57 H new ATOM 0 HE3 LYS A 37 -23.461 0.969 -8.085 1.00 2.57 H new ATOM 0 HZ1 LYS A 37 -24.524 3.297 -8.910 1.00 2.84 H new ATOM 0 HZ2 LYS A 37 -23.177 2.552 -9.626 1.00 2.84 H new ATOM 0 HZ3 LYS A 37 -24.721 2.345 -10.302 1.00 2.84 H new ATOM 583 N VAL A 38 -20.221 -2.783 -8.910 1.00 2.13 N ATOM 584 CA VAL A 38 -18.789 -2.914 -8.663 1.00 2.10 C ATOM 585 C VAL A 38 -18.231 -4.088 -9.466 1.00 2.10 C ATOM 586 O VAL A 38 -17.209 -3.956 -10.135 1.00 2.14 O ATOM 587 CB VAL A 38 -18.490 -3.084 -7.162 1.00 2.11 C ATOM 588 CG1 VAL A 38 -19.269 -2.061 -6.356 1.00 2.26 C ATOM 589 CG2 VAL A 38 -18.806 -4.480 -6.687 1.00 2.12 C ATOM 0 H VAL A 38 -20.811 -2.960 -8.097 1.00 2.13 H new ATOM 0 HA VAL A 38 -18.298 -1.997 -8.988 1.00 2.10 H new ATOM 0 HB VAL A 38 -17.423 -2.920 -7.012 1.00 2.11 H new ATOM 0 HG11 VAL A 38 -19.050 -2.190 -5.296 1.00 2.26 H new ATOM 0 HG12 VAL A 38 -18.980 -1.057 -6.667 1.00 2.26 H new ATOM 0 HG13 VAL A 38 -20.337 -2.200 -6.526 1.00 2.26 H new ATOM 0 HG21 VAL A 38 -18.582 -4.562 -5.623 1.00 2.12 H new ATOM 0 HG22 VAL A 38 -19.863 -4.690 -6.853 1.00 2.12 H new ATOM 0 HG23 VAL A 38 -18.202 -5.198 -7.241 1.00 2.12 H new ATOM 599 N GLU A 39 -18.923 -5.225 -9.406 1.00 2.16 N ATOM 600 CA GLU A 39 -18.525 -6.413 -10.142 1.00 2.30 C ATOM 601 C GLU A 39 -18.570 -6.121 -11.625 1.00 2.42 C ATOM 602 O GLU A 39 -17.696 -6.551 -12.367 1.00 2.56 O ATOM 603 CB GLU A 39 -19.409 -7.611 -9.799 1.00 2.46 C ATOM 604 CG GLU A 39 -18.699 -8.655 -8.948 1.00 2.53 C ATOM 605 CD GLU A 39 -18.158 -9.822 -9.761 1.00 2.89 C ATOM 606 OE1 GLU A 39 -18.629 -10.029 -10.901 1.00 3.27 O ATOM 607 OE2 GLU A 39 -17.264 -10.542 -9.256 1.00 3.12 O ATOM 0 H GLU A 39 -19.769 -5.343 -8.848 1.00 2.16 H new ATOM 0 HA GLU A 39 -17.507 -6.674 -9.854 1.00 2.30 H new ATOM 0 HB2 GLU A 39 -20.295 -7.261 -9.269 1.00 2.46 H new ATOM 0 HB3 GLU A 39 -19.753 -8.077 -10.722 1.00 2.46 H new ATOM 0 HG2 GLU A 39 -17.876 -8.180 -8.413 1.00 2.53 H new ATOM 0 HG3 GLU A 39 -19.391 -9.034 -8.196 1.00 2.53 H new ATOM 614 N ALA A 40 -19.590 -5.381 -12.059 1.00 2.42 N ATOM 615 CA ALA A 40 -19.680 -5.006 -13.458 1.00 2.60 C ATOM 616 C ALA A 40 -18.468 -4.182 -13.801 1.00 2.65 C ATOM 617 O ALA A 40 -17.683 -4.560 -14.651 1.00 2.86 O ATOM 618 CB ALA A 40 -20.929 -4.198 -13.766 1.00 2.61 C ATOM 0 H ALA A 40 -20.349 -5.038 -11.470 1.00 2.42 H new ATOM 0 HA ALA A 40 -19.730 -5.919 -14.051 1.00 2.60 H new ATOM 0 HB1 ALA A 40 -20.946 -3.944 -14.826 1.00 2.61 H new ATOM 0 HB2 ALA A 40 -21.813 -4.786 -13.520 1.00 2.61 H new ATOM 0 HB3 ALA A 40 -20.926 -3.283 -13.174 1.00 2.61 H new ATOM 624 N ALA A 41 -18.289 -3.087 -13.072 1.00 2.52 N ATOM 625 CA ALA A 41 -17.177 -2.192 -13.303 1.00 2.63 C ATOM 626 C ALA A 41 -15.843 -2.919 -13.363 1.00 2.66 C ATOM 627 O ALA A 41 -15.093 -2.754 -14.319 1.00 2.89 O ATOM 628 CB ALA A 41 -17.142 -1.160 -12.210 1.00 2.54 C ATOM 0 H ALA A 41 -18.908 -2.802 -12.313 1.00 2.52 H new ATOM 0 HA ALA A 41 -17.328 -1.721 -14.274 1.00 2.63 H new ATOM 0 HB1 ALA A 41 -16.306 -0.481 -12.377 1.00 2.54 H new ATOM 0 HB2 ALA A 41 -18.074 -0.595 -12.213 1.00 2.54 H new ATOM 0 HB3 ALA A 41 -17.021 -1.655 -11.246 1.00 2.54 H new ATOM 634 N MET A 42 -15.557 -3.740 -12.367 1.00 2.47 N ATOM 635 CA MET A 42 -14.301 -4.470 -12.348 1.00 2.49 C ATOM 636 C MET A 42 -14.245 -5.455 -13.510 1.00 2.73 C ATOM 637 O MET A 42 -13.183 -5.713 -14.050 1.00 2.88 O ATOM 638 CB MET A 42 -14.051 -5.174 -11.009 1.00 2.29 C ATOM 639 CG MET A 42 -15.112 -6.171 -10.607 1.00 2.26 C ATOM 640 SD MET A 42 -14.908 -6.724 -8.907 1.00 2.15 S ATOM 641 CE MET A 42 -14.972 -5.139 -8.085 1.00 2.02 C ATOM 0 H MET A 42 -16.169 -3.917 -11.570 1.00 2.47 H new ATOM 0 HA MET A 42 -13.498 -3.742 -12.466 1.00 2.49 H new ATOM 0 HB2 MET A 42 -13.091 -5.687 -11.059 1.00 2.29 H new ATOM 0 HB3 MET A 42 -13.968 -4.418 -10.228 1.00 2.29 H new ATOM 0 HG2 MET A 42 -16.097 -5.720 -10.726 1.00 2.26 H new ATOM 0 HG3 MET A 42 -15.073 -7.031 -11.275 1.00 2.26 H new ATOM 0 HE1 MET A 42 -15.200 -5.286 -7.029 1.00 2.02 H new ATOM 0 HE2 MET A 42 -14.008 -4.639 -8.182 1.00 2.02 H new ATOM 0 HE3 MET A 42 -15.747 -4.524 -8.541 1.00 2.02 H new ATOM 651 N ALA A 43 -15.396 -5.992 -13.897 1.00 2.80 N ATOM 652 CA ALA A 43 -15.453 -6.965 -14.986 1.00 3.09 C ATOM 653 C ALA A 43 -15.206 -6.295 -16.330 1.00 3.36 C ATOM 654 O ALA A 43 -14.434 -6.788 -17.151 1.00 3.60 O ATOM 655 CB ALA A 43 -16.789 -7.694 -15.000 1.00 3.15 C ATOM 0 H ALA A 43 -16.299 -5.773 -13.477 1.00 2.80 H new ATOM 0 HA ALA A 43 -14.664 -7.697 -14.814 1.00 3.09 H new ATOM 0 HB1 ALA A 43 -16.803 -8.412 -15.820 1.00 3.15 H new ATOM 0 HB2 ALA A 43 -16.926 -8.220 -14.055 1.00 3.15 H new ATOM 0 HB3 ALA A 43 -17.595 -6.973 -15.134 1.00 3.15 H new ATOM 661 N GLU A 44 -15.863 -5.162 -16.540 1.00 3.34 N ATOM 662 CA GLU A 44 -15.735 -4.415 -17.782 1.00 3.63 C ATOM 663 C GLU A 44 -14.329 -3.852 -17.913 1.00 3.73 C ATOM 664 O GLU A 44 -13.724 -3.894 -18.985 1.00 4.02 O ATOM 665 CB GLU A 44 -16.757 -3.282 -17.822 1.00 3.61 C ATOM 666 CG GLU A 44 -18.106 -3.658 -17.238 1.00 3.44 C ATOM 667 CD GLU A 44 -19.275 -3.464 -18.188 1.00 3.74 C ATOM 668 OE1 GLU A 44 -19.582 -2.304 -18.533 1.00 3.86 O ATOM 669 OE2 GLU A 44 -19.912 -4.470 -18.565 1.00 4.09 O ATOM 0 H GLU A 44 -16.494 -4.739 -15.860 1.00 3.34 H new ATOM 0 HA GLU A 44 -15.923 -5.090 -18.617 1.00 3.63 H new ATOM 0 HB2 GLU A 44 -16.360 -2.427 -17.275 1.00 3.61 H new ATOM 0 HB3 GLU A 44 -16.894 -2.964 -18.856 1.00 3.61 H new ATOM 0 HG2 GLU A 44 -18.076 -4.702 -16.927 1.00 3.44 H new ATOM 0 HG3 GLU A 44 -18.279 -3.063 -16.341 1.00 3.44 H new ATOM 676 N LEU A 45 -13.813 -3.320 -16.810 1.00 3.50 N ATOM 677 CA LEU A 45 -12.462 -2.765 -16.794 1.00 3.59 C ATOM 678 C LEU A 45 -11.428 -3.875 -16.628 1.00 3.56 C ATOM 679 O LEU A 45 -10.229 -3.610 -16.584 1.00 3.63 O ATOM 680 CB LEU A 45 -12.292 -1.755 -15.653 1.00 3.41 C ATOM 681 CG LEU A 45 -13.416 -0.732 -15.482 1.00 3.38 C ATOM 682 CD1 LEU A 45 -12.964 0.399 -14.570 1.00 3.36 C ATOM 683 CD2 LEU A 45 -13.881 -0.205 -16.831 1.00 3.71 C ATOM 0 H LEU A 45 -14.306 -3.261 -15.919 1.00 3.50 H new ATOM 0 HA LEU A 45 -12.308 -2.258 -17.746 1.00 3.59 H new ATOM 0 HB2 LEU A 45 -12.187 -2.308 -14.719 1.00 3.41 H new ATOM 0 HB3 LEU A 45 -11.358 -1.215 -15.810 1.00 3.41 H new ATOM 0 HG LEU A 45 -14.268 -1.226 -15.014 1.00 3.38 H new ATOM 0 HD11 LEU A 45 -13.773 1.120 -14.457 1.00 3.36 H new ATOM 0 HD12 LEU A 45 -12.699 -0.005 -13.593 1.00 3.36 H new ATOM 0 HD13 LEU A 45 -12.096 0.893 -15.006 1.00 3.36 H new ATOM 0 HD21 LEU A 45 -14.681 0.521 -16.682 1.00 3.71 H new ATOM 0 HD22 LEU A 45 -13.046 0.275 -17.342 1.00 3.71 H new ATOM 0 HD23 LEU A 45 -14.250 -1.032 -17.437 1.00 3.71 H new ATOM 695 N ASN A 46 -11.915 -5.112 -16.527 1.00 3.49 N ATOM 696 CA ASN A 46 -11.073 -6.305 -16.350 1.00 3.50 C ATOM 697 C ASN A 46 -10.545 -6.386 -14.917 1.00 3.19 C ATOM 698 O ASN A 46 -10.711 -7.411 -14.256 1.00 3.08 O ATOM 699 CB ASN A 46 -9.919 -6.341 -17.361 1.00 3.80 C ATOM 700 CG ASN A 46 -9.065 -7.597 -17.251 1.00 3.84 C ATOM 701 OD1 ASN A 46 -7.869 -7.573 -17.540 1.00 4.18 O ATOM 702 ND2 ASN A 46 -9.669 -8.706 -16.847 1.00 3.81 N ATOM 0 H ASN A 46 -12.913 -5.320 -16.566 1.00 3.49 H new ATOM 0 HA ASN A 46 -11.697 -7.179 -16.538 1.00 3.50 H new ATOM 0 HB2 ASN A 46 -10.326 -6.273 -18.370 1.00 3.80 H new ATOM 0 HB3 ASN A 46 -9.287 -5.465 -17.213 1.00 3.80 H new ATOM 0 HD21 ASN A 46 -9.140 -9.575 -16.768 1.00 3.81 H new ATOM 0 HD22 ASN A 46 -10.662 -8.690 -16.615 1.00 3.81 H new ATOM 1030 N THR B 5 5.766 -9.972 4.614 1.00 2.76 N ATOM 1031 CA THR B 5 5.825 -8.609 4.151 1.00 2.63 C ATOM 1032 C THR B 5 7.283 -8.289 3.910 1.00 2.52 C ATOM 1033 O THR B 5 8.142 -8.832 4.596 1.00 2.57 O ATOM 1034 CB THR B 5 5.232 -7.653 5.207 1.00 2.87 C ATOM 1035 OG1 THR B 5 4.492 -8.406 6.180 1.00 3.17 O ATOM 1036 CG2 THR B 5 4.312 -6.631 4.565 1.00 2.93 C ATOM 0 HA THR B 5 5.243 -8.485 3.238 1.00 2.63 H new ATOM 0 HB THR B 5 6.057 -7.127 5.688 1.00 2.87 H new ATOM 0 HG1 THR B 5 5.071 -8.612 6.944 1.00 3.17 H new ATOM 0 HG21 THR B 5 3.909 -5.971 5.333 1.00 2.93 H new ATOM 0 HG22 THR B 5 4.872 -6.043 3.839 1.00 2.93 H new ATOM 0 HG23 THR B 5 3.493 -7.144 4.061 1.00 2.93 H new ATOM 1044 N LEU B 6 7.606 -7.458 2.933 1.00 2.40 N ATOM 1045 CA LEU B 6 9.013 -7.154 2.706 1.00 2.35 C ATOM 1046 C LEU B 6 9.618 -6.524 3.957 1.00 2.56 C ATOM 1047 O LEU B 6 10.821 -6.589 4.191 1.00 2.56 O ATOM 1048 CB LEU B 6 9.200 -6.298 1.473 1.00 2.33 C ATOM 1049 CG LEU B 6 9.956 -6.981 0.347 1.00 2.21 C ATOM 1050 CD1 LEU B 6 10.172 -6.024 -0.810 1.00 2.35 C ATOM 1051 CD2 LEU B 6 11.280 -7.527 0.849 1.00 2.15 C ATOM 0 H LEU B 6 6.946 -6.997 2.306 1.00 2.40 H new ATOM 0 HA LEU B 6 9.550 -8.083 2.512 1.00 2.35 H new ATOM 0 HB2 LEU B 6 8.220 -5.993 1.105 1.00 2.33 H new ATOM 0 HB3 LEU B 6 9.732 -5.389 1.753 1.00 2.33 H new ATOM 0 HG LEU B 6 9.356 -7.817 -0.012 1.00 2.21 H new ATOM 0 HD11 LEU B 6 10.715 -6.533 -1.606 1.00 2.35 H new ATOM 0 HD12 LEU B 6 9.207 -5.686 -1.188 1.00 2.35 H new ATOM 0 HD13 LEU B 6 10.749 -5.165 -0.469 1.00 2.35 H new ATOM 0 HD21 LEU B 6 11.808 -8.013 0.028 1.00 2.15 H new ATOM 0 HD22 LEU B 6 11.887 -6.709 1.237 1.00 2.15 H new ATOM 0 HD23 LEU B 6 11.097 -8.252 1.643 1.00 2.15 H new ATOM 1063 N TYR B 7 8.739 -5.935 4.759 1.00 2.79 N ATOM 1064 CA TYR B 7 9.095 -5.328 6.039 1.00 3.08 C ATOM 1065 C TYR B 7 9.618 -6.408 6.981 1.00 3.12 C ATOM 1066 O TYR B 7 10.543 -6.199 7.757 1.00 3.25 O ATOM 1067 CB TYR B 7 7.843 -4.722 6.674 1.00 3.33 C ATOM 1068 CG TYR B 7 7.764 -3.216 6.719 1.00 3.53 C ATOM 1069 CD1 TYR B 7 8.826 -2.399 6.351 1.00 3.59 C ATOM 1070 CD2 TYR B 7 6.594 -2.614 7.146 1.00 3.70 C ATOM 1071 CE1 TYR B 7 8.715 -1.024 6.412 1.00 3.84 C ATOM 1072 CE2 TYR B 7 6.475 -1.245 7.209 1.00 3.93 C ATOM 1073 CZ TYR B 7 7.537 -0.452 6.840 1.00 4.03 C ATOM 1074 OH TYR B 7 7.422 0.916 6.899 1.00 4.28 O ATOM 0 H TYR B 7 7.746 -5.864 4.537 1.00 2.79 H new ATOM 0 HA TYR B 7 9.853 -4.562 5.874 1.00 3.08 H new ATOM 0 HB2 TYR B 7 6.974 -5.092 6.130 1.00 3.33 H new ATOM 0 HB3 TYR B 7 7.764 -5.097 7.694 1.00 3.33 H new ATOM 0 HD1 TYR B 7 9.750 -2.845 6.013 1.00 3.59 H new ATOM 0 HD2 TYR B 7 5.757 -3.232 7.436 1.00 3.70 H new ATOM 0 HE1 TYR B 7 9.548 -0.400 6.125 1.00 3.84 H new ATOM 0 HE2 TYR B 7 5.553 -0.795 7.546 1.00 3.93 H new ATOM 0 HH TYR B 7 6.528 1.156 7.220 1.00 4.28 H new ATOM 1084 N ASP B 8 8.998 -7.572 6.856 1.00 3.03 N ATOM 1085 CA ASP B 8 9.291 -8.746 7.668 1.00 3.14 C ATOM 1086 C ASP B 8 10.689 -9.235 7.371 1.00 2.96 C ATOM 1087 O ASP B 8 11.462 -9.547 8.277 1.00 3.10 O ATOM 1088 CB ASP B 8 8.233 -9.831 7.382 1.00 3.13 C ATOM 1089 CG ASP B 8 7.117 -9.836 8.402 1.00 3.41 C ATOM 1090 OD1 ASP B 8 7.314 -10.390 9.507 1.00 3.77 O ATOM 1091 OD2 ASP B 8 6.040 -9.284 8.095 1.00 3.29 O ATOM 0 H ASP B 8 8.259 -7.731 6.171 1.00 3.03 H new ATOM 0 HA ASP B 8 9.248 -8.496 8.728 1.00 3.14 H new ATOM 0 HB2 ASP B 8 7.812 -9.671 6.389 1.00 3.13 H new ATOM 0 HB3 ASP B 8 8.714 -10.809 7.370 1.00 3.13 H new ATOM 1096 N VAL B 9 11.015 -9.274 6.090 1.00 2.68 N ATOM 1097 CA VAL B 9 12.320 -9.702 5.652 1.00 2.52 C ATOM 1098 C VAL B 9 13.340 -8.666 6.070 1.00 2.58 C ATOM 1099 O VAL B 9 14.412 -8.985 6.574 1.00 2.60 O ATOM 1100 CB VAL B 9 12.354 -9.883 4.127 1.00 2.28 C ATOM 1101 CG1 VAL B 9 13.748 -10.210 3.650 1.00 2.17 C ATOM 1102 CG2 VAL B 9 11.385 -10.968 3.705 1.00 2.28 C ATOM 0 H VAL B 9 10.383 -9.011 5.334 1.00 2.68 H new ATOM 0 HA VAL B 9 12.552 -10.663 6.111 1.00 2.52 H new ATOM 0 HB VAL B 9 12.052 -8.942 3.667 1.00 2.28 H new ATOM 0 HG11 VAL B 9 13.743 -10.333 2.567 1.00 2.17 H new ATOM 0 HG12 VAL B 9 14.424 -9.399 3.920 1.00 2.17 H new ATOM 0 HG13 VAL B 9 14.085 -11.135 4.118 1.00 2.17 H new ATOM 0 HG21 VAL B 9 11.420 -11.086 2.622 1.00 2.28 H new ATOM 0 HG22 VAL B 9 11.662 -11.909 4.181 1.00 2.28 H new ATOM 0 HG23 VAL B 9 10.375 -10.692 4.008 1.00 2.28 H new ATOM 1112 N ALA B 10 12.958 -7.419 5.871 1.00 2.67 N ATOM 1113 CA ALA B 10 13.800 -6.278 6.201 1.00 2.84 C ATOM 1114 C ALA B 10 14.196 -6.286 7.672 1.00 3.09 C ATOM 1115 O ALA B 10 15.370 -6.134 8.013 1.00 3.13 O ATOM 1116 CB ALA B 10 13.059 -5.001 5.849 1.00 2.99 C ATOM 0 H ALA B 10 12.053 -7.165 5.475 1.00 2.67 H new ATOM 0 HA ALA B 10 14.721 -6.338 5.622 1.00 2.84 H new ATOM 0 HB1 ALA B 10 13.682 -4.140 6.093 1.00 2.99 H new ATOM 0 HB2 ALA B 10 12.832 -4.994 4.783 1.00 2.99 H new ATOM 0 HB3 ALA B 10 12.131 -4.950 6.418 1.00 2.99 H new ATOM 1122 N GLU B 11 13.218 -6.509 8.530 1.00 3.27 N ATOM 1123 CA GLU B 11 13.443 -6.536 9.969 1.00 3.56 C ATOM 1124 C GLU B 11 14.323 -7.720 10.324 1.00 3.49 C ATOM 1125 O GLU B 11 15.311 -7.590 11.047 1.00 3.61 O ATOM 1126 CB GLU B 11 12.117 -6.632 10.729 1.00 3.79 C ATOM 1127 CG GLU B 11 11.400 -5.302 10.912 1.00 4.20 C ATOM 1128 CD GLU B 11 11.990 -4.472 12.031 1.00 4.71 C ATOM 1129 OE1 GLU B 11 12.121 -4.996 13.158 1.00 4.85 O ATOM 1130 OE2 GLU B 11 12.319 -3.291 11.792 1.00 5.21 O ATOM 0 H GLU B 11 12.250 -6.676 8.255 1.00 3.27 H new ATOM 0 HA GLU B 11 13.938 -5.609 10.259 1.00 3.56 H new ATOM 0 HB2 GLU B 11 11.456 -7.317 10.198 1.00 3.79 H new ATOM 0 HB3 GLU B 11 12.305 -7.068 11.710 1.00 3.79 H new ATOM 0 HG2 GLU B 11 11.448 -4.737 9.981 1.00 4.20 H new ATOM 0 HG3 GLU B 11 10.346 -5.487 11.119 1.00 4.20 H new ATOM 1137 N TYR B 12 13.937 -8.880 9.811 1.00 3.31 N ATOM 1138 CA TYR B 12 14.662 -10.119 10.041 1.00 3.27 C ATOM 1139 C TYR B 12 16.098 -10.027 9.519 1.00 3.07 C ATOM 1140 O TYR B 12 16.993 -10.708 10.028 1.00 3.12 O ATOM 1141 CB TYR B 12 13.923 -11.269 9.359 1.00 3.15 C ATOM 1142 CG TYR B 12 14.495 -12.640 9.631 1.00 3.21 C ATOM 1143 CD1 TYR B 12 14.576 -13.161 10.915 1.00 3.52 C ATOM 1144 CD2 TYR B 12 14.937 -13.419 8.582 1.00 3.01 C ATOM 1145 CE1 TYR B 12 15.084 -14.429 11.136 1.00 3.62 C ATOM 1146 CE2 TYR B 12 15.444 -14.675 8.786 1.00 3.12 C ATOM 1147 CZ TYR B 12 15.516 -15.186 10.067 1.00 3.42 C ATOM 1148 OH TYR B 12 16.024 -16.450 10.280 1.00 3.57 O ATOM 0 H TYR B 12 13.111 -8.987 9.223 1.00 3.31 H new ATOM 0 HA TYR B 12 14.712 -10.300 11.115 1.00 3.27 H new ATOM 0 HB2 TYR B 12 12.882 -11.255 9.681 1.00 3.15 H new ATOM 0 HB3 TYR B 12 13.926 -11.097 8.283 1.00 3.15 H new ATOM 0 HD1 TYR B 12 14.238 -12.569 11.753 1.00 3.52 H new ATOM 0 HD2 TYR B 12 14.882 -13.029 7.576 1.00 3.01 H new ATOM 0 HE1 TYR B 12 15.142 -14.824 12.140 1.00 3.62 H new ATOM 0 HE2 TYR B 12 15.786 -15.264 7.948 1.00 3.12 H new ATOM 0 HH TYR B 12 15.602 -16.843 11.072 1.00 3.57 H new ATOM 1158 N ALA B 13 16.322 -9.182 8.512 1.00 2.88 N ATOM 1159 CA ALA B 13 17.652 -9.028 7.946 1.00 2.72 C ATOM 1160 C ALA B 13 18.418 -7.963 8.726 1.00 2.94 C ATOM 1161 O ALA B 13 19.652 -7.978 8.799 1.00 2.90 O ATOM 1162 CB ALA B 13 17.556 -8.635 6.487 1.00 2.52 C ATOM 0 H ALA B 13 15.604 -8.601 8.079 1.00 2.88 H new ATOM 0 HA ALA B 13 18.183 -9.977 8.016 1.00 2.72 H new ATOM 0 HB1 ALA B 13 18.558 -8.523 6.074 1.00 2.52 H new ATOM 0 HB2 ALA B 13 17.021 -9.409 5.936 1.00 2.52 H new ATOM 0 HB3 ALA B 13 17.019 -7.690 6.399 1.00 2.52 H new ATOM 1168 N GLY B 14 17.659 -7.037 9.300 1.00 3.18 N ATOM 1169 CA GLY B 14 18.226 -5.974 10.100 1.00 3.46 C ATOM 1170 C GLY B 14 18.598 -4.795 9.257 1.00 3.50 C ATOM 1171 O GLY B 14 19.578 -4.097 9.519 1.00 3.66 O ATOM 0 H GLY B 14 16.642 -7.007 9.221 1.00 3.18 H new ATOM 0 HA2 GLY B 14 17.509 -5.667 10.861 1.00 3.46 H new ATOM 0 HA3 GLY B 14 19.108 -6.342 10.624 1.00 3.46 H new ATOM 1175 N VAL B 15 17.799 -4.582 8.238 1.00 3.38 N ATOM 1176 CA VAL B 15 18.021 -3.518 7.276 1.00 3.45 C ATOM 1177 C VAL B 15 16.702 -2.847 6.891 1.00 3.53 C ATOM 1178 O VAL B 15 15.661 -3.492 6.938 1.00 3.41 O ATOM 1179 CB VAL B 15 18.736 -4.079 6.036 1.00 3.19 C ATOM 1180 CG1 VAL B 15 20.184 -4.368 6.358 1.00 3.17 C ATOM 1181 CG2 VAL B 15 18.059 -5.346 5.601 1.00 2.87 C ATOM 0 H VAL B 15 16.969 -5.144 8.048 1.00 3.38 H new ATOM 0 HA VAL B 15 18.656 -2.758 7.732 1.00 3.45 H new ATOM 0 HB VAL B 15 18.690 -3.342 5.234 1.00 3.19 H new ATOM 0 HG11 VAL B 15 20.681 -4.765 5.473 1.00 3.17 H new ATOM 0 HG12 VAL B 15 20.678 -3.448 6.670 1.00 3.17 H new ATOM 0 HG13 VAL B 15 20.238 -5.100 7.164 1.00 3.17 H new ATOM 0 HG21 VAL B 15 18.565 -5.745 4.722 1.00 2.87 H new ATOM 0 HG22 VAL B 15 18.102 -6.077 6.408 1.00 2.87 H new ATOM 0 HG23 VAL B 15 17.018 -5.137 5.357 1.00 2.87 H new ATOM 1191 N SER B 16 16.750 -1.547 6.564 1.00 3.79 N ATOM 1192 CA SER B 16 15.551 -0.809 6.156 1.00 3.90 C ATOM 1193 C SER B 16 14.773 -1.574 5.100 1.00 3.60 C ATOM 1194 O SER B 16 15.289 -2.498 4.450 1.00 3.35 O ATOM 1195 CB SER B 16 15.949 0.560 5.638 1.00 4.20 C ATOM 1196 OG SER B 16 16.958 1.133 6.449 1.00 4.38 O ATOM 0 H SER B 16 17.604 -0.989 6.575 1.00 3.79 H new ATOM 0 HA SER B 16 14.902 -0.689 7.023 1.00 3.90 H new ATOM 0 HB2 SER B 16 16.306 0.475 4.612 1.00 4.20 H new ATOM 0 HB3 SER B 16 15.077 1.214 5.619 1.00 4.20 H new ATOM 0 HG SER B 16 17.200 2.014 6.096 1.00 4.38 H new ATOM 1202 N TYR B 17 13.519 -1.193 4.947 1.00 3.62 N ATOM 1203 CA TYR B 17 12.669 -1.880 4.015 1.00 3.38 C ATOM 1204 C TYR B 17 13.260 -1.782 2.604 1.00 3.32 C ATOM 1205 O TYR B 17 13.749 -2.818 2.102 1.00 3.10 O ATOM 1206 CB TYR B 17 11.308 -1.265 4.140 1.00 3.51 C ATOM 1207 CG TYR B 17 10.318 -1.773 3.171 1.00 3.30 C ATOM 1208 CD1 TYR B 17 9.804 -3.050 3.282 1.00 3.03 C ATOM 1209 CD2 TYR B 17 9.920 -0.966 2.142 1.00 3.42 C ATOM 1210 CE1 TYR B 17 8.899 -3.511 2.359 1.00 2.87 C ATOM 1211 CE2 TYR B 17 9.024 -1.409 1.225 1.00 3.26 C ATOM 1212 CZ TYR B 17 8.458 -2.748 1.423 1.00 2.94 C ATOM 1213 OH TYR B 17 7.631 -3.123 0.394 1.00 2.85 O ATOM 0 H TYR B 17 13.079 -0.423 5.451 1.00 3.62 H new ATOM 0 HA TYR B 17 12.591 -2.947 4.226 1.00 3.38 H new ATOM 0 HB2 TYR B 17 10.934 -1.441 5.149 1.00 3.51 H new ATOM 0 HB3 TYR B 17 11.398 -0.186 4.017 1.00 3.51 H new ATOM 0 HD1 TYR B 17 10.115 -3.687 4.097 1.00 3.03 H new ATOM 0 HD2 TYR B 17 10.322 0.033 2.058 1.00 3.42 H new ATOM 0 HE1 TYR B 17 8.552 -4.532 2.420 1.00 2.87 H new ATOM 0 HE2 TYR B 17 8.738 -0.799 0.381 1.00 3.26 H new ATOM 0 HH TYR B 17 7.448 -2.348 -0.177 1.00 2.85 H new ATOM 1223 N GLN B 18 13.335 -0.549 2.029 1.00 3.58 N ATOM 1224 CA GLN B 18 14.052 -0.384 0.760 1.00 3.64 C ATOM 1225 C GLN B 18 15.545 -0.697 0.912 1.00 3.63 C ATOM 1226 O GLN B 18 16.360 -0.227 0.099 1.00 3.77 O ATOM 1227 CB GLN B 18 13.940 0.941 0.072 1.00 3.96 C ATOM 1228 CG GLN B 18 13.873 2.103 0.988 1.00 4.35 C ATOM 1229 CD GLN B 18 14.676 3.314 0.553 1.00 4.69 C ATOM 1230 OE1 GLN B 18 14.966 4.155 1.403 1.00 5.01 O ATOM 1231 NE2 GLN B 18 15.046 3.404 -0.740 1.00 5.04 N ATOM 0 H GLN B 18 12.924 0.302 2.413 1.00 3.58 H new ATOM 0 HA GLN B 18 13.534 -1.101 0.123 1.00 3.64 H new ATOM 0 HB2 GLN B 18 14.796 1.066 -0.591 1.00 3.96 H new ATOM 0 HB3 GLN B 18 13.049 0.937 -0.555 1.00 3.96 H new ATOM 0 HG2 GLN B 18 12.830 2.399 1.098 1.00 4.35 H new ATOM 0 HG3 GLN B 18 14.221 1.790 1.972 1.00 4.35 H new ATOM 0 HE21 GLN B 18 14.776 2.675 -1.400 1.00 5.04 H new ATOM 0 HE22 GLN B 18 15.596 4.201 -1.059 1.00 5.04 H new ATOM 1240 N THR B 19 15.989 -1.260 2.024 1.00 3.52 N ATOM 1241 CA THR B 19 17.313 -1.683 1.990 1.00 3.47 C ATOM 1242 C THR B 19 17.223 -2.913 1.099 1.00 3.18 C ATOM 1243 O THR B 19 17.739 -2.951 0.005 1.00 3.24 O ATOM 1244 CB THR B 19 17.967 -2.012 3.329 1.00 3.43 C ATOM 1245 OG1 THR B 19 18.146 -0.816 4.140 1.00 3.78 O ATOM 1246 CG2 THR B 19 19.295 -2.665 3.056 1.00 3.34 C ATOM 0 H THR B 19 15.469 -1.413 2.888 1.00 3.52 H new ATOM 0 HA THR B 19 17.962 -0.881 1.638 1.00 3.47 H new ATOM 0 HB THR B 19 17.321 -2.687 3.891 1.00 3.43 H new ATOM 0 HG1 THR B 19 18.718 -1.024 4.908 1.00 3.78 H new ATOM 0 HG21 THR B 19 19.781 -2.909 4.000 1.00 3.34 H new ATOM 0 HG22 THR B 19 19.140 -3.578 2.481 1.00 3.34 H new ATOM 0 HG23 THR B 19 19.927 -1.981 2.489 1.00 3.34 H new ATOM 1254 N VAL B 20 16.436 -3.879 1.587 1.00 2.93 N ATOM 1255 CA VAL B 20 16.151 -5.145 0.896 1.00 2.66 C ATOM 1256 C VAL B 20 15.137 -5.007 -0.251 1.00 2.69 C ATOM 1257 O VAL B 20 15.189 -5.749 -1.222 1.00 2.62 O ATOM 1258 CB VAL B 20 15.697 -6.275 1.906 1.00 2.44 C ATOM 1259 CG1 VAL B 20 15.796 -5.797 3.350 1.00 2.57 C ATOM 1260 CG2 VAL B 20 14.301 -6.805 1.666 1.00 2.33 C ATOM 0 H VAL B 20 15.970 -3.802 2.491 1.00 2.93 H new ATOM 0 HA VAL B 20 17.096 -5.442 0.441 1.00 2.66 H new ATOM 0 HB VAL B 20 16.390 -7.097 1.724 1.00 2.44 H new ATOM 0 HG11 VAL B 20 15.477 -6.595 4.020 1.00 2.57 H new ATOM 0 HG12 VAL B 20 16.828 -5.526 3.574 1.00 2.57 H new ATOM 0 HG13 VAL B 20 15.154 -4.928 3.490 1.00 2.57 H new ATOM 0 HG21 VAL B 20 14.072 -7.575 2.403 1.00 2.33 H new ATOM 0 HG22 VAL B 20 13.582 -5.991 1.757 1.00 2.33 H new ATOM 0 HG23 VAL B 20 14.241 -7.232 0.665 1.00 2.33 H new ATOM 1270 N SER B 21 14.187 -4.099 -0.107 1.00 2.83 N ATOM 1271 CA SER B 21 13.167 -3.883 -1.143 1.00 2.87 C ATOM 1272 C SER B 21 13.815 -3.442 -2.453 1.00 3.09 C ATOM 1273 O SER B 21 13.394 -3.846 -3.536 1.00 3.10 O ATOM 1274 CB SER B 21 12.135 -2.852 -0.680 1.00 3.04 C ATOM 1275 OG SER B 21 11.170 -2.584 -1.686 1.00 3.23 O ATOM 0 H SER B 21 14.093 -3.497 0.711 1.00 2.83 H new ATOM 0 HA SER B 21 12.652 -4.828 -1.316 1.00 2.87 H new ATOM 0 HB2 SER B 21 11.634 -3.217 0.217 1.00 3.04 H new ATOM 0 HB3 SER B 21 12.643 -1.927 -0.407 1.00 3.04 H new ATOM 0 HG SER B 21 10.527 -1.923 -1.355 1.00 3.23 H new ATOM 1281 N ARG B 22 14.850 -2.612 -2.336 1.00 3.32 N ATOM 1282 CA ARG B 22 15.608 -2.135 -3.478 1.00 3.59 C ATOM 1283 C ARG B 22 16.308 -3.319 -4.109 1.00 3.45 C ATOM 1284 O ARG B 22 16.503 -3.385 -5.315 1.00 3.63 O ATOM 1285 CB ARG B 22 16.596 -1.069 -2.990 1.00 3.86 C ATOM 1286 CG ARG B 22 18.054 -1.496 -2.968 1.00 4.07 C ATOM 1287 CD ARG B 22 18.897 -0.444 -2.278 1.00 4.20 C ATOM 1288 NE ARG B 22 19.380 -0.883 -0.975 1.00 4.64 N ATOM 1289 CZ ARG B 22 20.108 -0.116 -0.168 1.00 4.85 C ATOM 1290 NH1 ARG B 22 20.438 1.116 -0.543 1.00 4.70 N ATOM 1291 NH2 ARG B 22 20.508 -0.575 1.012 1.00 5.40 N ATOM 0 H ARG B 22 15.183 -2.254 -1.441 1.00 3.32 H new ATOM 0 HA ARG B 22 14.967 -1.679 -4.233 1.00 3.59 H new ATOM 0 HB2 ARG B 22 16.501 -0.190 -3.628 1.00 3.86 H new ATOM 0 HB3 ARG B 22 16.309 -0.764 -1.984 1.00 3.86 H new ATOM 0 HG2 ARG B 22 18.153 -2.450 -2.449 1.00 4.07 H new ATOM 0 HG3 ARG B 22 18.411 -1.648 -3.986 1.00 4.07 H new ATOM 0 HD2 ARG B 22 19.748 -0.192 -2.911 1.00 4.20 H new ATOM 0 HD3 ARG B 22 18.309 0.466 -2.156 1.00 4.20 H new ATOM 0 HE ARG B 22 19.148 -1.827 -0.666 1.00 4.64 H new ATOM 0 HH11 ARG B 22 20.133 1.472 -1.449 1.00 4.70 H new ATOM 0 HH12 ARG B 22 20.996 1.705 0.075 1.00 4.70 H new ATOM 0 HH21 ARG B 22 20.257 -1.520 1.303 1.00 5.40 H new ATOM 0 HH22 ARG B 22 21.066 0.017 1.627 1.00 5.40 H new ATOM 1305 N VAL B 23 16.649 -4.263 -3.250 1.00 3.17 N ATOM 1306 CA VAL B 23 17.278 -5.491 -3.645 1.00 3.05 C ATOM 1307 C VAL B 23 16.278 -6.288 -4.503 1.00 3.00 C ATOM 1308 O VAL B 23 16.577 -6.708 -5.624 1.00 3.18 O ATOM 1309 CB VAL B 23 17.664 -6.292 -2.379 1.00 2.77 C ATOM 1310 CG1 VAL B 23 18.105 -7.695 -2.711 1.00 2.66 C ATOM 1311 CG2 VAL B 23 18.729 -5.568 -1.560 1.00 2.87 C ATOM 0 H VAL B 23 16.490 -4.188 -2.245 1.00 3.17 H new ATOM 0 HA VAL B 23 18.181 -5.297 -4.223 1.00 3.05 H new ATOM 0 HB VAL B 23 16.764 -6.367 -1.769 1.00 2.77 H new ATOM 0 HG11 VAL B 23 18.367 -8.221 -1.793 1.00 2.66 H new ATOM 0 HG12 VAL B 23 17.294 -8.222 -3.213 1.00 2.66 H new ATOM 0 HG13 VAL B 23 18.974 -7.657 -3.368 1.00 2.66 H new ATOM 0 HG21 VAL B 23 18.975 -6.160 -0.679 1.00 2.87 H new ATOM 0 HG22 VAL B 23 19.624 -5.431 -2.167 1.00 2.87 H new ATOM 0 HG23 VAL B 23 18.349 -4.595 -1.249 1.00 2.87 H new ATOM 1321 N VAL B 24 15.073 -6.449 -3.950 1.00 2.81 N ATOM 1322 CA VAL B 24 13.961 -7.152 -4.604 1.00 2.77 C ATOM 1323 C VAL B 24 13.414 -6.388 -5.821 1.00 3.04 C ATOM 1324 O VAL B 24 12.799 -6.979 -6.711 1.00 3.12 O ATOM 1325 CB VAL B 24 12.803 -7.432 -3.599 1.00 2.53 C ATOM 1326 CG1 VAL B 24 11.606 -8.081 -4.285 1.00 2.54 C ATOM 1327 CG2 VAL B 24 13.280 -8.316 -2.455 1.00 2.32 C ATOM 0 H VAL B 24 14.837 -6.091 -3.024 1.00 2.81 H new ATOM 0 HA VAL B 24 14.368 -8.099 -4.959 1.00 2.77 H new ATOM 0 HB VAL B 24 12.487 -6.469 -3.199 1.00 2.53 H new ATOM 0 HG11 VAL B 24 10.820 -8.261 -3.552 1.00 2.54 H new ATOM 0 HG12 VAL B 24 11.230 -7.419 -5.065 1.00 2.54 H new ATOM 0 HG13 VAL B 24 11.911 -9.028 -4.729 1.00 2.54 H new ATOM 0 HG21 VAL B 24 12.454 -8.497 -1.767 1.00 2.32 H new ATOM 0 HG22 VAL B 24 13.636 -9.266 -2.853 1.00 2.32 H new ATOM 0 HG23 VAL B 24 14.092 -7.818 -1.925 1.00 2.32 H new ATOM 1480 N ARG B 35 22.870 -8.195 0.802 1.00 2.50 N ATOM 1481 CA ARG B 35 22.086 -9.101 -0.024 1.00 2.44 C ATOM 1482 C ARG B 35 21.995 -10.465 0.635 1.00 2.25 C ATOM 1483 O ARG B 35 20.954 -11.108 0.610 1.00 2.20 O ATOM 1484 CB ARG B 35 22.710 -9.243 -1.412 1.00 2.67 C ATOM 1485 CG ARG B 35 22.919 -7.919 -2.123 1.00 2.98 C ATOM 1486 CD ARG B 35 23.499 -8.115 -3.513 1.00 3.19 C ATOM 1487 NE ARG B 35 24.709 -8.937 -3.499 1.00 3.34 N ATOM 1488 CZ ARG B 35 25.940 -8.468 -3.710 1.00 3.60 C ATOM 1489 NH1 ARG B 35 26.149 -7.167 -3.897 1.00 3.81 N ATOM 1490 NH2 ARG B 35 26.964 -9.307 -3.720 1.00 3.91 N ATOM 0 HA ARG B 35 21.084 -8.684 -0.130 1.00 2.44 H new ATOM 0 HB2 ARG B 35 23.670 -9.751 -1.319 1.00 2.67 H new ATOM 0 HB3 ARG B 35 22.071 -9.878 -2.025 1.00 2.67 H new ATOM 0 HG2 ARG B 35 21.968 -7.391 -2.196 1.00 2.98 H new ATOM 0 HG3 ARG B 35 23.588 -7.291 -1.534 1.00 2.98 H new ATOM 0 HD2 ARG B 35 22.752 -8.583 -4.153 1.00 3.19 H new ATOM 0 HD3 ARG B 35 23.728 -7.143 -3.949 1.00 3.19 H new ATOM 0 HE ARG B 35 24.605 -9.935 -3.316 1.00 3.34 H new ATOM 0 HH11 ARG B 35 25.363 -6.517 -3.880 1.00 3.81 H new ATOM 0 HH12 ARG B 35 27.095 -6.820 -4.057 1.00 3.81 H new ATOM 0 HH21 ARG B 35 26.808 -10.303 -3.567 1.00 3.91 H new ATOM 0 HH22 ARG B 35 27.909 -8.957 -3.881 1.00 3.91 H new ATOM 1504 N GLU B 36 23.086 -10.869 1.255 1.00 2.21 N ATOM 1505 CA GLU B 36 23.167 -12.157 1.926 1.00 2.13 C ATOM 1506 C GLU B 36 22.236 -12.197 3.131 1.00 2.03 C ATOM 1507 O GLU B 36 21.724 -13.250 3.502 1.00 2.06 O ATOM 1508 CB GLU B 36 24.609 -12.425 2.353 1.00 2.14 C ATOM 1509 CG GLU B 36 25.617 -12.235 1.226 1.00 2.40 C ATOM 1510 CD GLU B 36 25.799 -13.483 0.379 1.00 2.61 C ATOM 1511 OE1 GLU B 36 25.865 -14.590 0.957 1.00 2.82 O ATOM 1512 OE2 GLU B 36 25.899 -13.362 -0.865 1.00 2.94 O ATOM 0 H GLU B 36 23.942 -10.317 1.309 1.00 2.21 H new ATOM 0 HA GLU B 36 22.851 -12.936 1.232 1.00 2.13 H new ATOM 0 HB2 GLU B 36 24.866 -11.759 3.177 1.00 2.14 H new ATOM 0 HB3 GLU B 36 24.685 -13.445 2.731 1.00 2.14 H new ATOM 0 HG2 GLU B 36 25.291 -11.414 0.588 1.00 2.40 H new ATOM 0 HG3 GLU B 36 26.579 -11.947 1.650 1.00 2.40 H new ATOM 1519 N LYS B 37 22.015 -11.038 3.733 1.00 2.03 N ATOM 1520 CA LYS B 37 21.144 -10.934 4.894 1.00 2.06 C ATOM 1521 C LYS B 37 19.686 -10.852 4.470 1.00 2.07 C ATOM 1522 O LYS B 37 18.827 -11.497 5.068 1.00 2.14 O ATOM 1523 CB LYS B 37 21.513 -9.716 5.740 1.00 2.19 C ATOM 1524 CG LYS B 37 22.424 -10.051 6.909 1.00 2.53 C ATOM 1525 CD LYS B 37 23.494 -8.992 7.107 1.00 2.52 C ATOM 1526 CE LYS B 37 22.906 -7.664 7.555 1.00 2.77 C ATOM 1527 NZ LYS B 37 22.359 -7.735 8.940 1.00 3.10 N ATOM 0 H LYS B 37 22.428 -10.154 3.436 1.00 2.03 H new ATOM 0 HA LYS B 37 21.281 -11.832 5.497 1.00 2.06 H new ATOM 0 HB2 LYS B 37 22.003 -8.977 5.106 1.00 2.19 H new ATOM 0 HB3 LYS B 37 20.601 -9.256 6.119 1.00 2.19 H new ATOM 0 HG2 LYS B 37 21.830 -10.143 7.818 1.00 2.53 H new ATOM 0 HG3 LYS B 37 22.896 -11.018 6.737 1.00 2.53 H new ATOM 0 HD2 LYS B 37 24.214 -9.338 7.849 1.00 2.52 H new ATOM 0 HD3 LYS B 37 24.040 -8.850 6.175 1.00 2.52 H new ATOM 0 HE2 LYS B 37 23.675 -6.893 7.508 1.00 2.77 H new ATOM 0 HE3 LYS B 37 22.114 -7.367 6.867 1.00 2.77 H new ATOM 0 HZ1 LYS B 37 22.501 -6.822 9.417 1.00 3.10 H new ATOM 0 HZ2 LYS B 37 21.342 -7.951 8.901 1.00 3.10 H new ATOM 0 HZ3 LYS B 37 22.851 -8.482 9.470 1.00 3.10 H new ATOM 1541 N VAL B 38 19.405 -10.061 3.436 1.00 2.07 N ATOM 1542 CA VAL B 38 18.038 -9.917 2.946 1.00 2.08 C ATOM 1543 C VAL B 38 17.575 -11.227 2.316 1.00 2.04 C ATOM 1544 O VAL B 38 16.468 -11.693 2.580 1.00 2.07 O ATOM 1545 CB VAL B 38 17.909 -8.747 1.950 1.00 2.17 C ATOM 1546 CG1 VAL B 38 18.627 -7.518 2.485 1.00 2.33 C ATOM 1547 CG2 VAL B 38 18.423 -9.111 0.573 1.00 2.21 C ATOM 0 H VAL B 38 20.100 -9.515 2.926 1.00 2.07 H new ATOM 0 HA VAL B 38 17.394 -9.684 3.794 1.00 2.08 H new ATOM 0 HB VAL B 38 16.848 -8.521 1.845 1.00 2.17 H new ATOM 0 HG11 VAL B 38 18.528 -6.700 1.772 1.00 2.33 H new ATOM 0 HG12 VAL B 38 18.186 -7.225 3.438 1.00 2.33 H new ATOM 0 HG13 VAL B 38 19.683 -7.748 2.630 1.00 2.33 H new ATOM 0 HG21 VAL B 38 18.312 -8.256 -0.094 1.00 2.21 H new ATOM 0 HG22 VAL B 38 19.476 -9.386 0.639 1.00 2.21 H new ATOM 0 HG23 VAL B 38 17.852 -9.953 0.182 1.00 2.21 H new ATOM 1557 N GLU B 39 18.445 -11.819 1.500 1.00 2.06 N ATOM 1558 CA GLU B 39 18.161 -13.091 0.855 1.00 2.17 C ATOM 1559 C GLU B 39 17.936 -14.150 1.915 1.00 2.25 C ATOM 1560 O GLU B 39 17.027 -14.968 1.800 1.00 2.39 O ATOM 1561 CB GLU B 39 19.304 -13.511 -0.070 1.00 2.31 C ATOM 1562 CG GLU B 39 18.990 -13.339 -1.547 1.00 2.51 C ATOM 1563 CD GLU B 39 19.979 -14.069 -2.435 1.00 2.75 C ATOM 1564 OE1 GLU B 39 20.299 -15.243 -2.144 1.00 2.96 O ATOM 1565 OE2 GLU B 39 20.442 -13.470 -3.430 1.00 3.00 O ATOM 0 H GLU B 39 19.360 -11.430 1.271 1.00 2.06 H new ATOM 0 HA GLU B 39 17.263 -12.979 0.247 1.00 2.17 H new ATOM 0 HB2 GLU B 39 20.191 -12.926 0.174 1.00 2.31 H new ATOM 0 HB3 GLU B 39 19.549 -14.556 0.121 1.00 2.31 H new ATOM 0 HG2 GLU B 39 17.984 -13.708 -1.748 1.00 2.51 H new ATOM 0 HG3 GLU B 39 18.996 -12.278 -1.796 1.00 2.51 H new ATOM 1572 N ALA B 40 18.766 -14.130 2.955 1.00 2.22 N ATOM 1573 CA ALA B 40 18.603 -15.074 4.045 1.00 2.38 C ATOM 1574 C ALA B 40 17.255 -14.850 4.689 1.00 2.45 C ATOM 1575 O ALA B 40 16.447 -15.764 4.782 1.00 2.65 O ATOM 1576 CB ALA B 40 19.694 -14.923 5.091 1.00 2.37 C ATOM 0 H ALA B 40 19.545 -13.480 3.061 1.00 2.22 H new ATOM 0 HA ALA B 40 18.672 -16.082 3.637 1.00 2.38 H new ATOM 0 HB1 ALA B 40 19.535 -15.648 5.890 1.00 2.37 H new ATOM 0 HB2 ALA B 40 20.666 -15.098 4.630 1.00 2.37 H new ATOM 0 HB3 ALA B 40 19.664 -13.915 5.505 1.00 2.37 H new ATOM 1582 N ALA B 41 17.004 -13.607 5.090 1.00 2.34 N ATOM 1583 CA ALA B 41 15.758 -13.251 5.733 1.00 2.45 C ATOM 1584 C ALA B 41 14.531 -13.705 4.952 1.00 2.47 C ATOM 1585 O ALA B 41 13.661 -14.377 5.499 1.00 2.68 O ATOM 1586 CB ALA B 41 15.710 -11.759 5.929 1.00 2.39 C ATOM 0 H ALA B 41 17.656 -12.831 4.977 1.00 2.34 H new ATOM 0 HA ALA B 41 15.730 -13.769 6.692 1.00 2.45 H new ATOM 0 HB1 ALA B 41 14.773 -11.486 6.413 1.00 2.39 H new ATOM 0 HB2 ALA B 41 16.546 -11.447 6.555 1.00 2.39 H new ATOM 0 HB3 ALA B 41 15.776 -11.263 4.961 1.00 2.39 H new ATOM 1592 N MET B 42 14.476 -13.368 3.674 1.00 2.31 N ATOM 1593 CA MET B 42 13.342 -13.749 2.845 1.00 2.35 C ATOM 1594 C MET B 42 13.265 -15.267 2.709 1.00 2.59 C ATOM 1595 O MET B 42 12.182 -15.835 2.639 1.00 2.74 O ATOM 1596 CB MET B 42 13.391 -13.079 1.470 1.00 2.21 C ATOM 1597 CG MET B 42 14.655 -13.347 0.696 1.00 2.23 C ATOM 1598 SD MET B 42 14.787 -12.312 -0.766 1.00 2.21 S ATOM 1599 CE MET B 42 14.701 -10.708 0.015 1.00 2.06 C ATOM 0 H MET B 42 15.198 -12.835 3.189 1.00 2.31 H new ATOM 0 HA MET B 42 12.438 -13.398 3.342 1.00 2.35 H new ATOM 0 HB2 MET B 42 12.539 -13.420 0.882 1.00 2.21 H new ATOM 0 HB3 MET B 42 13.279 -12.002 1.599 1.00 2.21 H new ATOM 0 HG2 MET B 42 15.517 -13.175 1.340 1.00 2.23 H new ATOM 0 HG3 MET B 42 14.683 -14.396 0.400 1.00 2.23 H new ATOM 0 HE1 MET B 42 15.223 -9.975 -0.600 1.00 2.06 H new ATOM 0 HE2 MET B 42 13.658 -10.412 0.125 1.00 2.06 H new ATOM 0 HE3 MET B 42 15.170 -10.756 0.998 1.00 2.06 H new ATOM 1609 N ALA B 43 14.421 -15.918 2.700 1.00 2.65 N ATOM 1610 CA ALA B 43 14.475 -17.369 2.540 1.00 2.94 C ATOM 1611 C ALA B 43 13.962 -18.079 3.782 1.00 3.17 C ATOM 1612 O ALA B 43 13.205 -19.045 3.694 1.00 3.43 O ATOM 1613 CB ALA B 43 15.893 -17.826 2.222 1.00 2.97 C ATOM 0 H ALA B 43 15.331 -15.469 2.801 1.00 2.65 H new ATOM 0 HA ALA B 43 13.827 -17.632 1.704 1.00 2.94 H new ATOM 0 HB1 ALA B 43 15.909 -18.910 2.107 1.00 2.97 H new ATOM 0 HB2 ALA B 43 16.227 -17.358 1.296 1.00 2.97 H new ATOM 0 HB3 ALA B 43 16.559 -17.538 3.035 1.00 2.97 H new ATOM 1619 N GLU B 44 14.370 -17.583 4.939 1.00 3.13 N ATOM 1620 CA GLU B 44 13.974 -18.170 6.212 1.00 3.41 C ATOM 1621 C GLU B 44 12.498 -17.970 6.468 1.00 3.51 C ATOM 1622 O GLU B 44 11.795 -18.890 6.894 1.00 3.81 O ATOM 1623 CB GLU B 44 14.749 -17.522 7.345 1.00 3.38 C ATOM 1624 CG GLU B 44 16.235 -17.431 7.100 1.00 3.23 C ATOM 1625 CD GLU B 44 16.941 -18.756 7.272 1.00 3.42 C ATOM 1626 OE1 GLU B 44 16.874 -19.581 6.340 1.00 3.57 O ATOM 1627 OE2 GLU B 44 17.560 -18.979 8.336 1.00 3.67 O ATOM 0 H GLU B 44 14.980 -16.770 5.024 1.00 3.13 H new ATOM 0 HA GLU B 44 14.189 -19.237 6.166 1.00 3.41 H new ATOM 0 HB2 GLU B 44 14.357 -16.519 7.512 1.00 3.38 H new ATOM 0 HB3 GLU B 44 14.576 -18.089 8.260 1.00 3.38 H new ATOM 0 HG2 GLU B 44 16.410 -17.060 6.090 1.00 3.23 H new ATOM 0 HG3 GLU B 44 16.667 -16.703 7.786 1.00 3.23 H new ATOM 1634 N LEU B 45 12.032 -16.763 6.200 1.00 3.28 N ATOM 1635 CA LEU B 45 10.632 -16.438 6.421 1.00 3.36 C ATOM 1636 C LEU B 45 9.764 -16.967 5.288 1.00 3.35 C ATOM 1637 O LEU B 45 8.543 -16.843 5.333 1.00 3.40 O ATOM 1638 CB LEU B 45 10.452 -14.923 6.543 1.00 3.17 C ATOM 1639 CG LEU B 45 11.469 -14.205 7.433 1.00 3.15 C ATOM 1640 CD1 LEU B 45 11.015 -12.782 7.715 1.00 3.11 C ATOM 1641 CD2 LEU B 45 11.697 -14.975 8.726 1.00 3.47 C ATOM 0 H LEU B 45 12.596 -15.997 5.832 1.00 3.28 H new ATOM 0 HA LEU B 45 10.319 -16.915 7.350 1.00 3.36 H new ATOM 0 HB2 LEU B 45 10.499 -14.488 5.545 1.00 3.17 H new ATOM 0 HB3 LEU B 45 9.453 -14.724 6.930 1.00 3.17 H new ATOM 0 HG LEU B 45 12.420 -14.159 6.903 1.00 3.15 H new ATOM 0 HD11 LEU B 45 11.749 -12.285 8.349 1.00 3.11 H new ATOM 0 HD12 LEU B 45 10.919 -12.238 6.775 1.00 3.11 H new ATOM 0 HD13 LEU B 45 10.051 -12.802 8.223 1.00 3.11 H new ATOM 0 HD21 LEU B 45 12.424 -14.445 9.342 1.00 3.47 H new ATOM 0 HD22 LEU B 45 10.756 -15.061 9.269 1.00 3.47 H new ATOM 0 HD23 LEU B 45 12.075 -15.971 8.495 1.00 3.47 H new