USER MOD reduce.3.24.130724 H: found=0, std=0, add=430, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 430 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 35 HIS : no HD1:sc= 0.307 K(o=-2.8,f=-14!) USER MOD Set 1.2: A 42 GLN : amide:sc= -3.12! C(o=-2.8!,f=-5.3!) USER MOD Single : A 1 GLY N :NH3+ -107:sc= 0.0525 (180deg=0) USER MOD Single : A 2 SER OG : rot 69:sc= 1.49 USER MOD Single : A 8 SER OG : rot 180:sc= -0.467 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -166:sc= 1.18 (180deg=0.82) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -10.7! C(o=-11!,f=-2.7!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 28:sc= 1.03 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0208 USER MOD Single : A 40 GLN : amide:sc= -5.18! K(o=-5.2!,f=-1.6) USER MOD Single : A 41 THR OG1 : rot 1:sc= 0.377! USER MOD Single : A 47 THR OG1 : rot -54:sc= 0.375 USER MOD Single : A 50 SER OG : rot 115:sc= 0.23 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.853 -4.224 8.915 1.00 1.35 N ATOM 2 CA GLY A 1 8.437 -4.565 8.645 1.00 1.11 C ATOM 3 C GLY A 1 7.959 -5.716 9.504 1.00 1.16 C ATOM 4 O GLY A 1 8.764 -6.520 9.968 1.00 1.23 O ATOM 0 H1 GLY A 1 9.900 -3.329 9.443 1.00 1.35 H new ATOM 0 H2 GLY A 1 10.291 -4.981 9.477 1.00 1.35 H new ATOM 0 H3 GLY A 1 10.363 -4.122 8.015 1.00 1.35 H new ATOM 0 HA2 GLY A 1 7.812 -3.691 8.829 1.00 1.11 H new ATOM 0 HA3 GLY A 1 8.321 -4.825 7.593 1.00 1.11 H new ATOM 10 N SER A 2 6.649 -5.802 9.715 1.00 1.21 N ATOM 11 CA SER A 2 6.090 -6.830 10.580 1.00 1.36 C ATOM 12 C SER A 2 6.218 -8.219 9.960 1.00 1.27 C ATOM 13 O SER A 2 6.693 -9.152 10.605 1.00 1.44 O ATOM 14 CB SER A 2 4.621 -6.512 10.853 1.00 1.48 C ATOM 15 OG SER A 2 4.498 -5.237 11.454 1.00 2.10 O ATOM 0 H SER A 2 5.960 -5.175 9.300 1.00 1.21 H new ATOM 0 HA SER A 2 6.651 -6.835 11.514 1.00 1.36 H new ATOM 0 HB2 SER A 2 4.057 -6.538 9.921 1.00 1.48 H new ATOM 0 HB3 SER A 2 4.193 -7.272 11.506 1.00 1.48 H new ATOM 0 HG SER A 2 4.726 -4.544 10.800 1.00 2.10 H new ATOM 21 N ASP A 3 5.803 -8.346 8.710 1.00 1.09 N ATOM 22 CA ASP A 3 5.892 -9.616 7.999 1.00 1.12 C ATOM 23 C ASP A 3 7.215 -9.735 7.253 1.00 1.05 C ATOM 24 O ASP A 3 7.923 -10.737 7.343 1.00 1.19 O ATOM 25 CB ASP A 3 4.706 -9.752 7.033 1.00 1.13 C ATOM 26 CG ASP A 3 4.735 -11.031 6.225 1.00 1.47 C ATOM 27 OD1 ASP A 3 4.391 -12.089 6.777 1.00 1.87 O ATOM 28 OD2 ASP A 3 5.131 -10.984 5.044 1.00 2.15 O ATOM 0 H ASP A 3 5.400 -7.585 8.164 1.00 1.09 H new ATOM 0 HA ASP A 3 5.852 -10.427 8.726 1.00 1.12 H new ATOM 0 HB2 ASP A 3 3.777 -9.711 7.601 1.00 1.13 H new ATOM 0 HB3 ASP A 3 4.701 -8.901 6.352 1.00 1.13 H new ATOM 33 N LEU A 4 7.530 -8.674 6.545 1.00 0.91 N ATOM 34 CA LEU A 4 8.657 -8.630 5.624 1.00 0.92 C ATOM 35 C LEU A 4 9.469 -7.341 5.770 1.00 0.79 C ATOM 36 O LEU A 4 8.963 -6.332 6.263 1.00 0.75 O ATOM 37 CB LEU A 4 8.149 -8.796 4.191 1.00 1.08 C ATOM 38 CG LEU A 4 7.812 -10.241 3.817 1.00 1.85 C ATOM 39 CD1 LEU A 4 7.408 -10.355 2.357 1.00 2.13 C ATOM 40 CD2 LEU A 4 8.982 -11.168 4.113 1.00 2.37 C ATOM 0 H LEU A 4 7.006 -7.800 6.589 1.00 0.91 H new ATOM 0 HA LEU A 4 9.330 -9.452 5.868 1.00 0.92 H new ATOM 0 HB2 LEU A 4 7.260 -8.180 4.057 1.00 1.08 H new ATOM 0 HB3 LEU A 4 8.905 -8.419 3.502 1.00 1.08 H new ATOM 0 HG LEU A 4 6.964 -10.546 4.430 1.00 1.85 H new ATOM 0 HD11 LEU A 4 7.175 -11.394 2.124 1.00 2.13 H new ATOM 0 HD12 LEU A 4 6.530 -9.736 2.173 1.00 2.13 H new ATOM 0 HD13 LEU A 4 8.229 -10.017 1.725 1.00 2.13 H new ATOM 0 HD21 LEU A 4 8.716 -12.189 3.838 1.00 2.37 H new ATOM 0 HD22 LEU A 4 9.852 -10.852 3.537 1.00 2.37 H new ATOM 0 HD23 LEU A 4 9.218 -11.128 5.177 1.00 2.37 H new ATOM 52 N PRO A 5 10.758 -7.380 5.379 1.00 0.82 N ATOM 53 CA PRO A 5 11.637 -6.197 5.383 1.00 0.78 C ATOM 54 C PRO A 5 11.073 -5.084 4.496 1.00 0.73 C ATOM 55 O PRO A 5 10.236 -5.344 3.626 1.00 0.75 O ATOM 56 CB PRO A 5 12.954 -6.731 4.805 1.00 0.88 C ATOM 57 CG PRO A 5 12.908 -8.202 5.033 1.00 1.06 C ATOM 58 CD PRO A 5 11.465 -8.585 4.913 1.00 0.96 C ATOM 0 HA PRO A 5 11.747 -5.759 6.375 1.00 0.78 H new ATOM 0 HB2 PRO A 5 13.042 -6.499 3.744 1.00 0.88 H new ATOM 0 HB3 PRO A 5 13.814 -6.282 5.302 1.00 0.88 H new ATOM 0 HG2 PRO A 5 13.516 -8.731 4.299 1.00 1.06 H new ATOM 0 HG3 PRO A 5 13.301 -8.458 6.017 1.00 1.06 H new ATOM 0 HD2 PRO A 5 11.199 -8.836 3.886 1.00 0.96 H new ATOM 0 HD3 PRO A 5 11.227 -9.454 5.526 1.00 0.96 H new ATOM 66 N PRO A 6 11.517 -3.825 4.705 1.00 0.72 N ATOM 67 CA PRO A 6 10.836 -2.642 4.155 1.00 0.70 C ATOM 68 C PRO A 6 10.731 -2.662 2.630 1.00 0.65 C ATOM 69 O PRO A 6 11.649 -3.085 1.923 1.00 0.66 O ATOM 70 CB PRO A 6 11.724 -1.474 4.609 1.00 0.76 C ATOM 71 CG PRO A 6 12.497 -1.999 5.769 1.00 0.95 C ATOM 72 CD PRO A 6 12.705 -3.458 5.494 1.00 0.79 C ATOM 0 HA PRO A 6 9.805 -2.582 4.503 1.00 0.70 H new ATOM 0 HB2 PRO A 6 12.388 -1.150 3.808 1.00 0.76 H new ATOM 0 HB3 PRO A 6 11.123 -0.610 4.894 1.00 0.76 H new ATOM 0 HG2 PRO A 6 13.450 -1.480 5.871 1.00 0.95 H new ATOM 0 HG3 PRO A 6 11.952 -1.850 6.701 1.00 0.95 H new ATOM 0 HD2 PRO A 6 13.627 -3.636 4.940 1.00 0.79 H new ATOM 0 HD3 PRO A 6 12.770 -4.036 6.416 1.00 0.79 H new ATOM 80 N PRO A 7 9.590 -2.170 2.126 1.00 0.67 N ATOM 81 CA PRO A 7 9.171 -2.310 0.732 1.00 0.63 C ATOM 82 C PRO A 7 9.777 -1.284 -0.221 1.00 0.58 C ATOM 83 O PRO A 7 10.198 -0.197 0.179 1.00 0.67 O ATOM 84 CB PRO A 7 7.647 -2.116 0.798 1.00 0.80 C ATOM 85 CG PRO A 7 7.314 -1.896 2.238 1.00 1.08 C ATOM 86 CD PRO A 7 8.582 -1.444 2.893 1.00 0.82 C ATOM 0 HA PRO A 7 9.501 -3.269 0.333 1.00 0.63 H new ATOM 0 HB2 PRO A 7 7.337 -1.264 0.193 1.00 0.80 H new ATOM 0 HB3 PRO A 7 7.126 -2.991 0.408 1.00 0.80 H new ATOM 0 HG2 PRO A 7 6.530 -1.146 2.347 1.00 1.08 H new ATOM 0 HG3 PRO A 7 6.944 -2.813 2.697 1.00 1.08 H new ATOM 0 HD2 PRO A 7 8.715 -0.364 2.824 1.00 0.82 H new ATOM 0 HD3 PRO A 7 8.610 -1.702 3.952 1.00 0.82 H new ATOM 94 N SER A 8 9.814 -1.666 -1.489 1.00 0.57 N ATOM 95 CA SER A 8 10.259 -0.806 -2.568 1.00 0.63 C ATOM 96 C SER A 8 9.027 -0.287 -3.317 1.00 0.61 C ATOM 97 O SER A 8 7.972 -0.919 -3.261 1.00 0.62 O ATOM 98 CB SER A 8 11.161 -1.628 -3.496 1.00 0.76 C ATOM 99 OG SER A 8 11.662 -0.857 -4.575 1.00 1.44 O ATOM 0 H SER A 8 9.531 -2.596 -1.798 1.00 0.57 H new ATOM 0 HA SER A 8 10.823 0.047 -2.191 1.00 0.63 H new ATOM 0 HB2 SER A 8 11.995 -2.034 -2.924 1.00 0.76 H new ATOM 0 HB3 SER A 8 10.600 -2.477 -3.887 1.00 0.76 H new ATOM 0 HG SER A 8 12.233 -1.418 -5.141 1.00 1.44 H new ATOM 105 N PRO A 9 9.111 0.870 -4.001 1.00 0.76 N ATOM 106 CA PRO A 9 7.963 1.403 -4.745 1.00 0.89 C ATOM 107 C PRO A 9 7.545 0.474 -5.885 1.00 0.82 C ATOM 108 O PRO A 9 8.389 -0.085 -6.588 1.00 0.78 O ATOM 109 CB PRO A 9 8.476 2.739 -5.300 1.00 1.10 C ATOM 110 CG PRO A 9 9.682 3.070 -4.488 1.00 1.39 C ATOM 111 CD PRO A 9 10.280 1.755 -4.078 1.00 0.98 C ATOM 0 HA PRO A 9 7.079 1.508 -4.115 1.00 0.89 H new ATOM 0 HB2 PRO A 9 8.726 2.655 -6.358 1.00 1.10 H new ATOM 0 HB3 PRO A 9 7.718 3.517 -5.213 1.00 1.10 H new ATOM 0 HG2 PRO A 9 10.393 3.658 -5.068 1.00 1.39 H new ATOM 0 HG3 PRO A 9 9.413 3.665 -3.615 1.00 1.39 H new ATOM 0 HD2 PRO A 9 11.009 1.399 -4.806 1.00 0.98 H new ATOM 0 HD3 PRO A 9 10.795 1.827 -3.120 1.00 0.98 H new ATOM 119 N PRO A 10 6.232 0.304 -6.070 1.00 1.04 N ATOM 120 CA PRO A 10 5.670 -0.606 -7.055 1.00 1.18 C ATOM 121 C PRO A 10 5.421 0.030 -8.425 1.00 1.05 C ATOM 122 O PRO A 10 5.257 1.247 -8.543 1.00 1.09 O ATOM 123 CB PRO A 10 4.352 -1.000 -6.403 1.00 1.60 C ATOM 124 CG PRO A 10 3.918 0.221 -5.657 1.00 1.68 C ATOM 125 CD PRO A 10 5.171 0.995 -5.317 1.00 1.35 C ATOM 0 HA PRO A 10 6.347 -1.431 -7.277 1.00 1.18 H new ATOM 0 HB2 PRO A 10 3.613 -1.292 -7.149 1.00 1.60 H new ATOM 0 HB3 PRO A 10 4.480 -1.849 -5.732 1.00 1.60 H new ATOM 0 HG2 PRO A 10 3.243 0.825 -6.264 1.00 1.68 H new ATOM 0 HG3 PRO A 10 3.375 -0.052 -4.752 1.00 1.68 H new ATOM 0 HD2 PRO A 10 5.087 2.041 -5.614 1.00 1.35 H new ATOM 0 HD3 PRO A 10 5.369 0.983 -4.245 1.00 1.35 H new ATOM 133 N LYS A 11 5.390 -0.811 -9.452 1.00 1.18 N ATOM 134 CA LYS A 11 4.877 -0.428 -10.767 1.00 1.22 C ATOM 135 C LYS A 11 3.864 -1.474 -11.230 1.00 1.34 C ATOM 136 O LYS A 11 4.102 -2.214 -12.184 1.00 1.77 O ATOM 137 CB LYS A 11 6.006 -0.295 -11.790 1.00 1.50 C ATOM 138 CG LYS A 11 6.981 0.825 -11.478 1.00 2.33 C ATOM 139 CD LYS A 11 8.017 0.979 -12.576 1.00 2.86 C ATOM 140 CE LYS A 11 8.962 2.131 -12.282 1.00 3.58 C ATOM 141 NZ LYS A 11 10.000 2.280 -13.334 1.00 4.32 N ATOM 0 H LYS A 11 5.718 -1.775 -9.400 1.00 1.18 H new ATOM 0 HA LYS A 11 4.394 0.546 -10.684 1.00 1.22 H new ATOM 0 HB2 LYS A 11 6.552 -1.237 -11.840 1.00 1.50 H new ATOM 0 HB3 LYS A 11 5.573 -0.124 -12.776 1.00 1.50 H new ATOM 0 HG2 LYS A 11 6.436 1.761 -11.356 1.00 2.33 H new ATOM 0 HG3 LYS A 11 7.480 0.622 -10.531 1.00 2.33 H new ATOM 0 HD2 LYS A 11 8.586 0.055 -12.675 1.00 2.86 H new ATOM 0 HD3 LYS A 11 7.517 1.149 -13.530 1.00 2.86 H new ATOM 0 HE2 LYS A 11 8.392 3.056 -12.201 1.00 3.58 H new ATOM 0 HE3 LYS A 11 9.443 1.968 -11.318 1.00 3.58 H new ATOM 0 HZ1 LYS A 11 10.624 3.077 -13.095 1.00 4.32 H new ATOM 0 HZ2 LYS A 11 10.561 1.407 -13.394 1.00 4.32 H new ATOM 0 HZ3 LYS A 11 9.542 2.461 -14.250 1.00 4.32 H new ATOM 155 N PRO A 12 2.728 -1.567 -10.523 1.00 1.82 N ATOM 156 CA PRO A 12 1.748 -2.622 -10.694 1.00 2.11 C ATOM 157 C PRO A 12 0.487 -2.193 -11.448 1.00 1.96 C ATOM 158 O PRO A 12 0.356 -1.044 -11.883 1.00 2.59 O ATOM 159 CB PRO A 12 1.408 -2.919 -9.234 1.00 3.20 C ATOM 160 CG PRO A 12 1.617 -1.620 -8.499 1.00 3.65 C ATOM 161 CD PRO A 12 2.295 -0.671 -9.454 1.00 2.74 C ATOM 0 HA PRO A 12 2.127 -3.454 -11.288 1.00 2.11 H new ATOM 0 HB2 PRO A 12 0.379 -3.266 -9.133 1.00 3.20 H new ATOM 0 HB3 PRO A 12 2.050 -3.704 -8.834 1.00 3.20 H new ATOM 0 HG2 PRO A 12 0.664 -1.211 -8.162 1.00 3.65 H new ATOM 0 HG3 PRO A 12 2.230 -1.775 -7.611 1.00 3.65 H new ATOM 0 HD2 PRO A 12 1.613 0.097 -9.818 1.00 2.74 H new ATOM 0 HD3 PRO A 12 3.136 -0.156 -8.989 1.00 2.74 H new ATOM 169 N LYS A 13 -0.436 -3.140 -11.592 1.00 1.88 N ATOM 170 CA LYS A 13 -1.735 -2.894 -12.208 1.00 2.34 C ATOM 171 C LYS A 13 -2.692 -4.047 -11.911 1.00 2.20 C ATOM 172 O LYS A 13 -3.808 -3.837 -11.443 1.00 2.35 O ATOM 173 CB LYS A 13 -1.593 -2.710 -13.724 1.00 3.20 C ATOM 174 CG LYS A 13 -2.924 -2.492 -14.432 1.00 4.07 C ATOM 175 CD LYS A 13 -2.749 -2.283 -15.928 1.00 4.84 C ATOM 176 CE LYS A 13 -2.065 -0.960 -16.245 1.00 5.49 C ATOM 177 NZ LYS A 13 -2.862 0.209 -15.782 1.00 5.93 N ATOM 0 H LYS A 13 -0.303 -4.103 -11.283 1.00 1.88 H new ATOM 0 HA LYS A 13 -2.142 -1.976 -11.784 1.00 2.34 H new ATOM 0 HB2 LYS A 13 -0.941 -1.859 -13.920 1.00 3.20 H new ATOM 0 HB3 LYS A 13 -1.105 -3.589 -14.145 1.00 3.20 H new ATOM 0 HG2 LYS A 13 -3.571 -3.352 -14.260 1.00 4.07 H new ATOM 0 HG3 LYS A 13 -3.425 -1.625 -14.002 1.00 4.07 H new ATOM 0 HD2 LYS A 13 -2.162 -3.103 -16.342 1.00 4.84 H new ATOM 0 HD3 LYS A 13 -3.724 -2.312 -16.414 1.00 4.84 H new ATOM 0 HE2 LYS A 13 -1.083 -0.938 -15.773 1.00 5.49 H new ATOM 0 HE3 LYS A 13 -1.903 -0.885 -17.320 1.00 5.49 H new ATOM 0 HZ1 LYS A 13 -2.490 1.077 -16.218 1.00 5.93 H new ATOM 0 HZ2 LYS A 13 -3.857 0.082 -16.057 1.00 5.93 H new ATOM 0 HZ3 LYS A 13 -2.796 0.286 -14.747 1.00 5.93 H new ATOM 191 N THR A 14 -2.253 -5.266 -12.197 1.00 2.31 N ATOM 192 CA THR A 14 -3.095 -6.442 -12.011 1.00 2.55 C ATOM 193 C THR A 14 -2.895 -7.079 -10.637 1.00 2.33 C ATOM 194 O THR A 14 -3.799 -7.741 -10.125 1.00 2.61 O ATOM 195 CB THR A 14 -2.860 -7.500 -13.115 1.00 3.12 C ATOM 196 OG1 THR A 14 -3.699 -8.645 -12.899 1.00 3.54 O ATOM 197 CG2 THR A 14 -1.402 -7.937 -13.159 1.00 3.24 C ATOM 0 H THR A 14 -1.320 -5.467 -12.558 1.00 2.31 H new ATOM 0 HA THR A 14 -4.124 -6.090 -12.081 1.00 2.55 H new ATOM 0 HB THR A 14 -3.113 -7.042 -14.071 1.00 3.12 H new ATOM 0 HG1 THR A 14 -3.540 -9.305 -13.606 1.00 3.54 H new ATOM 0 HG21 THR A 14 -1.269 -8.681 -13.945 1.00 3.24 H new ATOM 0 HG22 THR A 14 -0.769 -7.074 -13.365 1.00 3.24 H new ATOM 0 HG23 THR A 14 -1.123 -8.370 -12.198 1.00 3.24 H new ATOM 205 N ILE A 15 -1.702 -6.917 -10.067 1.00 2.08 N ATOM 206 CA ILE A 15 -1.347 -7.547 -8.821 1.00 2.04 C ATOM 207 C ILE A 15 -2.308 -7.199 -7.693 1.00 1.97 C ATOM 208 O ILE A 15 -2.716 -6.050 -7.503 1.00 2.00 O ATOM 209 CB ILE A 15 0.081 -7.170 -8.439 1.00 2.04 C ATOM 210 CG1 ILE A 15 0.598 -8.041 -7.310 1.00 2.32 C ATOM 211 CG2 ILE A 15 0.185 -5.714 -8.057 1.00 1.92 C ATOM 212 CD1 ILE A 15 0.496 -9.512 -7.599 1.00 2.83 C ATOM 0 H ILE A 15 -0.961 -6.341 -10.467 1.00 2.08 H new ATOM 0 HA ILE A 15 -1.416 -8.625 -8.970 1.00 2.04 H new ATOM 0 HB ILE A 15 0.701 -7.339 -9.319 1.00 2.04 H new ATOM 0 HG12 ILE A 15 1.640 -7.788 -7.113 1.00 2.32 H new ATOM 0 HG13 ILE A 15 0.038 -7.817 -6.402 1.00 2.32 H new ATOM 0 HG21 ILE A 15 1.216 -5.480 -7.791 1.00 1.92 H new ATOM 0 HG22 ILE A 15 -0.122 -5.094 -8.899 1.00 1.92 H new ATOM 0 HG23 ILE A 15 -0.464 -5.514 -7.204 1.00 1.92 H new ATOM 0 HD11 ILE A 15 0.883 -10.077 -6.751 1.00 2.83 H new ATOM 0 HD12 ILE A 15 -0.548 -9.778 -7.767 1.00 2.83 H new ATOM 0 HD13 ILE A 15 1.079 -9.749 -8.489 1.00 2.83 H new ATOM 224 N VAL A 16 -2.668 -8.230 -6.976 1.00 2.10 N ATOM 225 CA VAL A 16 -3.508 -8.118 -5.805 1.00 2.22 C ATOM 226 C VAL A 16 -2.687 -7.560 -4.640 1.00 2.05 C ATOM 227 O VAL A 16 -1.453 -7.600 -4.666 1.00 2.24 O ATOM 228 CB VAL A 16 -4.086 -9.512 -5.467 1.00 2.63 C ATOM 229 CG1 VAL A 16 -4.904 -9.505 -4.183 1.00 2.96 C ATOM 230 CG2 VAL A 16 -4.933 -10.022 -6.622 1.00 2.89 C ATOM 0 H VAL A 16 -2.384 -9.186 -7.189 1.00 2.10 H new ATOM 0 HA VAL A 16 -4.336 -7.434 -5.994 1.00 2.22 H new ATOM 0 HB VAL A 16 -3.240 -10.181 -5.309 1.00 2.63 H new ATOM 0 HG11 VAL A 16 -5.287 -10.507 -3.990 1.00 2.96 H new ATOM 0 HG12 VAL A 16 -4.273 -9.192 -3.351 1.00 2.96 H new ATOM 0 HG13 VAL A 16 -5.738 -8.811 -4.287 1.00 2.96 H new ATOM 0 HG21 VAL A 16 -5.335 -11.004 -6.373 1.00 2.89 H new ATOM 0 HG22 VAL A 16 -5.755 -9.329 -6.804 1.00 2.89 H new ATOM 0 HG23 VAL A 16 -4.318 -10.099 -7.518 1.00 2.89 H new ATOM 240 N LEU A 17 -3.358 -7.071 -3.614 1.00 1.89 N ATOM 241 CA LEU A 17 -2.683 -6.387 -2.538 1.00 1.79 C ATOM 242 C LEU A 17 -2.905 -7.084 -1.216 1.00 1.59 C ATOM 243 O LEU A 17 -4.033 -7.420 -0.859 1.00 1.67 O ATOM 244 CB LEU A 17 -3.189 -4.952 -2.425 1.00 2.01 C ATOM 245 CG LEU A 17 -2.484 -3.937 -3.330 1.00 3.10 C ATOM 246 CD1 LEU A 17 -2.986 -2.531 -3.050 1.00 3.77 C ATOM 247 CD2 LEU A 17 -0.978 -4.007 -3.138 1.00 3.77 C ATOM 0 H LEU A 17 -4.370 -7.137 -3.507 1.00 1.89 H new ATOM 0 HA LEU A 17 -1.617 -6.393 -2.767 1.00 1.79 H new ATOM 0 HB2 LEU A 17 -4.254 -4.941 -2.655 1.00 2.01 H new ATOM 0 HB3 LEU A 17 -3.083 -4.627 -1.390 1.00 2.01 H new ATOM 0 HG LEU A 17 -2.714 -4.186 -4.366 1.00 3.10 H new ATOM 0 HD11 LEU A 17 -2.473 -1.825 -3.703 1.00 3.77 H new ATOM 0 HD12 LEU A 17 -4.059 -2.484 -3.236 1.00 3.77 H new ATOM 0 HD13 LEU A 17 -2.787 -2.274 -2.010 1.00 3.77 H new ATOM 0 HD21 LEU A 17 -0.494 -3.279 -3.789 1.00 3.77 H new ATOM 0 HD22 LEU A 17 -0.733 -3.785 -2.099 1.00 3.77 H new ATOM 0 HD23 LEU A 17 -0.626 -5.008 -3.388 1.00 3.77 H new ATOM 259 N PRO A 18 -1.807 -7.330 -0.487 1.00 1.70 N ATOM 260 CA PRO A 18 -1.827 -7.845 0.864 1.00 1.67 C ATOM 261 C PRO A 18 -1.775 -6.720 1.892 1.00 1.33 C ATOM 262 O PRO A 18 -0.713 -6.149 2.169 1.00 1.47 O ATOM 263 CB PRO A 18 -0.556 -8.700 0.929 1.00 2.35 C ATOM 264 CG PRO A 18 0.253 -8.338 -0.284 1.00 2.65 C ATOM 265 CD PRO A 18 -0.437 -7.179 -0.951 1.00 2.22 C ATOM 0 HA PRO A 18 -2.737 -8.401 1.090 1.00 1.67 H new ATOM 0 HB2 PRO A 18 0.002 -8.499 1.844 1.00 2.35 H new ATOM 0 HB3 PRO A 18 -0.801 -9.762 0.931 1.00 2.35 H new ATOM 0 HG2 PRO A 18 1.271 -8.069 -0.001 1.00 2.65 H new ATOM 0 HG3 PRO A 18 0.325 -9.186 -0.965 1.00 2.65 H new ATOM 0 HD2 PRO A 18 -0.009 -6.223 -0.651 1.00 2.22 H new ATOM 0 HD3 PRO A 18 -0.367 -7.233 -2.037 1.00 2.22 H new ATOM 273 N PRO A 19 -2.940 -6.384 2.449 1.00 1.10 N ATOM 274 CA PRO A 19 -3.123 -5.371 3.496 1.00 1.08 C ATOM 275 C PRO A 19 -2.261 -5.569 4.746 1.00 0.86 C ATOM 276 O PRO A 19 -2.363 -4.786 5.685 1.00 0.98 O ATOM 277 CB PRO A 19 -4.599 -5.507 3.877 1.00 1.22 C ATOM 278 CG PRO A 19 -5.063 -6.773 3.254 1.00 1.22 C ATOM 279 CD PRO A 19 -4.234 -6.925 2.030 1.00 1.19 C ATOM 0 HA PRO A 19 -2.825 -4.393 3.117 1.00 1.08 H new ATOM 0 HB2 PRO A 19 -4.722 -5.536 4.960 1.00 1.22 H new ATOM 0 HB3 PRO A 19 -5.177 -4.657 3.513 1.00 1.22 H new ATOM 0 HG2 PRO A 19 -4.928 -7.618 3.929 1.00 1.22 H new ATOM 0 HG3 PRO A 19 -6.124 -6.727 3.009 1.00 1.22 H new ATOM 0 HD2 PRO A 19 -4.156 -7.967 1.720 1.00 1.19 H new ATOM 0 HD3 PRO A 19 -4.650 -6.373 1.188 1.00 1.19 H new ATOM 287 N ASN A 20 -1.457 -6.633 4.781 1.00 0.64 N ATOM 288 CA ASN A 20 -0.718 -7.002 5.962 1.00 0.48 C ATOM 289 C ASN A 20 0.169 -5.866 6.443 1.00 0.49 C ATOM 290 O ASN A 20 0.368 -5.684 7.642 1.00 0.51 O ATOM 291 CB ASN A 20 0.157 -8.189 5.635 1.00 0.54 C ATOM 292 CG ASN A 20 0.937 -8.648 6.802 1.00 1.14 C ATOM 293 OD1 ASN A 20 0.514 -9.474 7.609 1.00 1.90 O ATOM 294 ND2 ASN A 20 2.088 -8.084 6.878 1.00 1.28 N ATOM 0 H ASN A 20 -1.308 -7.254 3.986 1.00 0.64 H new ATOM 0 HA ASN A 20 -1.431 -7.241 6.751 1.00 0.48 H new ATOM 0 HB2 ASN A 20 -0.465 -9.007 5.272 1.00 0.54 H new ATOM 0 HB3 ASN A 20 0.838 -7.924 4.827 1.00 0.54 H new ATOM 0 HD21 ASN A 20 2.719 -8.313 7.646 1.00 1.28 H new ATOM 0 HD22 ASN A 20 2.372 -7.407 6.170 1.00 1.28 H new ATOM 301 N TRP A 21 0.716 -5.104 5.503 1.00 0.66 N ATOM 302 CA TRP A 21 1.518 -3.969 5.879 1.00 0.76 C ATOM 303 C TRP A 21 0.653 -2.756 5.954 1.00 0.46 C ATOM 304 O TRP A 21 -0.502 -2.764 5.542 1.00 0.77 O ATOM 305 CB TRP A 21 2.706 -3.736 4.972 1.00 1.48 C ATOM 306 CG TRP A 21 3.927 -3.189 5.671 1.00 2.85 C ATOM 307 CD1 TRP A 21 5.056 -2.725 5.062 1.00 3.79 C ATOM 308 CD2 TRP A 21 4.157 -3.050 7.087 1.00 3.73 C ATOM 309 NE1 TRP A 21 5.966 -2.311 5.999 1.00 4.90 N ATOM 310 CE2 TRP A 21 5.440 -2.492 7.245 1.00 4.85 C ATOM 311 CE3 TRP A 21 3.410 -3.334 8.234 1.00 4.06 C ATOM 312 CZ2 TRP A 21 5.985 -2.214 8.493 1.00 5.93 C ATOM 313 CZ3 TRP A 21 3.953 -3.057 9.471 1.00 5.25 C ATOM 314 CH2 TRP A 21 5.230 -2.504 9.593 1.00 6.04 C ATOM 0 H TRP A 21 0.617 -5.254 4.499 1.00 0.66 H new ATOM 0 HA TRP A 21 1.943 -4.185 6.859 1.00 0.76 H new ATOM 0 HB2 TRP A 21 2.970 -4.677 4.490 1.00 1.48 H new ATOM 0 HB3 TRP A 21 2.414 -3.044 4.182 1.00 1.48 H new ATOM 0 HD1 TRP A 21 5.211 -2.689 3.994 1.00 3.79 H new ATOM 0 HE1 TRP A 21 6.890 -1.928 5.797 1.00 4.90 H new ATOM 0 HE3 TRP A 21 2.423 -3.764 8.153 1.00 4.06 H new ATOM 0 HZ2 TRP A 21 6.971 -1.784 8.589 1.00 5.93 H new ATOM 0 HZ3 TRP A 21 3.381 -3.271 10.361 1.00 5.25 H new ATOM 0 HH2 TRP A 21 5.628 -2.302 10.577 1.00 6.04 H new ATOM 325 N LYS A 22 1.235 -1.727 6.475 1.00 0.40 N ATOM 326 CA LYS A 22 0.499 -0.670 7.078 1.00 0.46 C ATOM 327 C LYS A 22 0.870 0.660 6.497 1.00 0.43 C ATOM 328 O LYS A 22 1.766 0.765 5.670 1.00 0.40 O ATOM 329 CB LYS A 22 0.778 -0.699 8.558 1.00 0.79 C ATOM 330 CG LYS A 22 0.470 -2.062 9.158 1.00 0.81 C ATOM 331 CD LYS A 22 -0.992 -2.400 8.965 1.00 0.90 C ATOM 332 CE LYS A 22 -1.882 -1.656 9.948 1.00 1.57 C ATOM 333 NZ LYS A 22 -3.317 -2.000 9.773 1.00 2.18 N ATOM 0 H LYS A 22 2.246 -1.597 6.493 1.00 0.40 H new ATOM 0 HA LYS A 22 -0.565 -0.810 6.887 1.00 0.46 H new ATOM 0 HB2 LYS A 22 1.824 -0.450 8.737 1.00 0.79 H new ATOM 0 HB3 LYS A 22 0.179 0.063 9.057 1.00 0.79 H new ATOM 0 HG2 LYS A 22 1.092 -2.823 8.687 1.00 0.81 H new ATOM 0 HG3 LYS A 22 0.714 -2.063 10.220 1.00 0.81 H new ATOM 0 HD2 LYS A 22 -1.290 -2.152 7.946 1.00 0.90 H new ATOM 0 HD3 LYS A 22 -1.135 -3.474 9.087 1.00 0.90 H new ATOM 0 HE2 LYS A 22 -1.574 -1.893 10.966 1.00 1.57 H new ATOM 0 HE3 LYS A 22 -1.748 -0.582 9.817 1.00 1.57 H new ATOM 0 HZ1 LYS A 22 -3.888 -1.471 10.463 1.00 2.18 H new ATOM 0 HZ2 LYS A 22 -3.619 -1.750 8.810 1.00 2.18 H new ATOM 0 HZ3 LYS A 22 -3.450 -3.020 9.924 1.00 2.18 H new ATOM 347 N THR A 23 0.159 1.670 6.911 1.00 0.63 N ATOM 348 CA THR A 23 0.354 2.983 6.380 1.00 0.62 C ATOM 349 C THR A 23 1.006 3.893 7.389 1.00 0.81 C ATOM 350 O THR A 23 0.757 3.834 8.595 1.00 1.10 O ATOM 351 CB THR A 23 -0.968 3.551 5.863 1.00 0.87 C ATOM 352 OG1 THR A 23 -0.923 4.967 5.657 1.00 1.32 O ATOM 353 CG2 THR A 23 -2.063 3.200 6.807 1.00 1.16 C ATOM 0 H THR A 23 -0.568 1.604 7.623 1.00 0.63 H new ATOM 0 HA THR A 23 1.038 2.914 5.534 1.00 0.62 H new ATOM 0 HB THR A 23 -1.156 3.102 4.888 1.00 0.87 H new ATOM 0 HG1 THR A 23 -0.004 5.239 5.451 1.00 1.32 H new ATOM 0 HG21 THR A 23 -3.005 3.605 6.438 1.00 1.16 H new ATOM 0 HG22 THR A 23 -2.141 2.116 6.887 1.00 1.16 H new ATOM 0 HG23 THR A 23 -1.846 3.622 7.789 1.00 1.16 H new ATOM 361 N ALA A 24 1.844 4.719 6.837 1.00 0.74 N ATOM 362 CA ALA A 24 2.711 5.611 7.576 1.00 0.95 C ATOM 363 C ALA A 24 3.519 6.479 6.639 1.00 0.71 C ATOM 364 O ALA A 24 3.409 6.373 5.427 1.00 0.60 O ATOM 365 CB ALA A 24 3.637 4.832 8.490 1.00 1.25 C ATOM 0 H ALA A 24 1.952 4.799 5.826 1.00 0.74 H new ATOM 0 HA ALA A 24 2.079 6.255 8.187 1.00 0.95 H new ATOM 0 HB1 ALA A 24 4.279 5.525 9.034 1.00 1.25 H new ATOM 0 HB2 ALA A 24 3.046 4.252 9.199 1.00 1.25 H new ATOM 0 HB3 ALA A 24 4.253 4.158 7.895 1.00 1.25 H new ATOM 371 N ARG A 25 4.346 7.327 7.211 1.00 0.77 N ATOM 372 CA ARG A 25 4.892 8.434 6.482 1.00 0.68 C ATOM 373 C ARG A 25 6.404 8.458 6.462 1.00 0.69 C ATOM 374 O ARG A 25 7.076 7.804 7.258 1.00 0.82 O ATOM 375 CB ARG A 25 4.401 9.729 7.101 1.00 0.89 C ATOM 376 CG ARG A 25 4.792 9.931 8.548 1.00 1.59 C ATOM 377 CD ARG A 25 3.826 9.206 9.436 1.00 2.14 C ATOM 378 NE ARG A 25 2.802 10.098 9.971 1.00 2.77 N ATOM 379 CZ ARG A 25 1.534 9.750 10.174 1.00 3.53 C ATOM 380 NH1 ARG A 25 1.142 8.501 9.949 1.00 3.78 N ATOM 381 NH2 ARG A 25 0.668 10.649 10.624 1.00 4.35 N ATOM 0 H ARG A 25 4.651 7.264 8.182 1.00 0.77 H new ATOM 0 HA ARG A 25 4.555 8.323 5.451 1.00 0.68 H new ATOM 0 HB2 ARG A 25 4.787 10.564 6.516 1.00 0.89 H new ATOM 0 HB3 ARG A 25 3.314 9.762 7.025 1.00 0.89 H new ATOM 0 HG2 ARG A 25 5.804 9.562 8.717 1.00 1.59 H new ATOM 0 HG3 ARG A 25 4.796 10.994 8.789 1.00 1.59 H new ATOM 0 HD2 ARG A 25 3.350 8.402 8.874 1.00 2.14 H new ATOM 0 HD3 ARG A 25 4.369 8.741 10.259 1.00 2.14 H new ATOM 0 HE ARG A 25 3.077 11.052 10.205 1.00 2.77 H new ATOM 0 HH11 ARG A 25 1.813 7.807 9.620 1.00 3.78 H new ATOM 0 HH12 ARG A 25 0.170 8.236 10.105 1.00 3.78 H new ATOM 0 HH21 ARG A 25 0.975 11.603 10.813 1.00 4.35 H new ATOM 0 HH22 ARG A 25 -0.305 10.386 10.781 1.00 4.35 H new ATOM 395 N ASP A 26 6.903 9.248 5.534 1.00 0.68 N ATOM 396 CA ASP A 26 8.307 9.561 5.433 1.00 0.81 C ATOM 397 C ASP A 26 8.574 10.819 6.214 1.00 0.79 C ATOM 398 O ASP A 26 7.655 11.559 6.563 1.00 0.72 O ATOM 399 CB ASP A 26 8.739 9.815 3.983 1.00 0.93 C ATOM 400 CG ASP A 26 8.398 8.691 3.031 1.00 0.92 C ATOM 401 OD1 ASP A 26 8.914 7.568 3.220 1.00 1.43 O ATOM 402 OD2 ASP A 26 7.650 8.940 2.067 1.00 0.84 O ATOM 0 H ASP A 26 6.332 9.697 4.818 1.00 0.68 H new ATOM 0 HA ASP A 26 8.866 8.709 5.820 1.00 0.81 H new ATOM 0 HB2 ASP A 26 8.267 10.732 3.630 1.00 0.93 H new ATOM 0 HB3 ASP A 26 9.816 9.982 3.960 1.00 0.93 H new ATOM 407 N PRO A 27 9.842 11.078 6.479 1.00 0.96 N ATOM 408 CA PRO A 27 10.286 12.313 7.079 1.00 1.02 C ATOM 409 C PRO A 27 10.027 13.519 6.190 1.00 1.00 C ATOM 410 O PRO A 27 10.108 14.662 6.638 1.00 1.10 O ATOM 411 CB PRO A 27 11.786 12.098 7.280 1.00 1.24 C ATOM 412 CG PRO A 27 12.131 11.048 6.294 1.00 1.27 C ATOM 413 CD PRO A 27 10.940 10.155 6.260 1.00 1.21 C ATOM 0 HA PRO A 27 9.751 12.529 8.003 1.00 1.02 H new ATOM 0 HB2 PRO A 27 12.348 13.014 7.101 1.00 1.24 H new ATOM 0 HB3 PRO A 27 12.011 11.780 8.298 1.00 1.24 H new ATOM 0 HG2 PRO A 27 12.332 11.477 5.312 1.00 1.27 H new ATOM 0 HG3 PRO A 27 13.026 10.503 6.593 1.00 1.27 H new ATOM 0 HD2 PRO A 27 10.849 9.637 5.305 1.00 1.21 H new ATOM 0 HD3 PRO A 27 10.986 9.389 7.034 1.00 1.21 H new ATOM 421 N GLU A 28 9.718 13.259 4.928 1.00 0.99 N ATOM 422 CA GLU A 28 9.385 14.322 3.999 1.00 1.11 C ATOM 423 C GLU A 28 7.886 14.539 3.996 1.00 1.05 C ATOM 424 O GLU A 28 7.260 14.777 2.965 1.00 1.18 O ATOM 425 CB GLU A 28 9.866 13.919 2.626 1.00 1.30 C ATOM 426 CG GLU A 28 9.948 15.058 1.622 1.00 1.64 C ATOM 427 CD GLU A 28 10.857 16.180 2.078 1.00 1.94 C ATOM 428 OE1 GLU A 28 12.066 15.925 2.281 1.00 2.29 O ATOM 429 OE2 GLU A 28 10.366 17.318 2.252 1.00 2.61 O ATOM 0 H GLU A 28 9.692 12.322 4.527 1.00 0.99 H new ATOM 0 HA GLU A 28 9.866 15.255 4.294 1.00 1.11 H new ATOM 0 HB2 GLU A 28 10.852 13.464 2.720 1.00 1.30 H new ATOM 0 HB3 GLU A 28 9.198 13.153 2.232 1.00 1.30 H new ATOM 0 HG2 GLU A 28 10.307 14.670 0.669 1.00 1.64 H new ATOM 0 HG3 GLU A 28 8.948 15.455 1.448 1.00 1.64 H new ATOM 436 N GLY A 29 7.350 14.456 5.188 1.00 0.96 N ATOM 437 CA GLY A 29 5.980 14.873 5.469 1.00 1.04 C ATOM 438 C GLY A 29 4.899 14.187 4.641 1.00 0.95 C ATOM 439 O GLY A 29 3.741 14.606 4.682 1.00 1.07 O ATOM 0 H GLY A 29 7.847 14.096 6.003 1.00 0.96 H new ATOM 0 HA2 GLY A 29 5.774 14.693 6.524 1.00 1.04 H new ATOM 0 HA3 GLY A 29 5.907 15.949 5.309 1.00 1.04 H new ATOM 443 N LYS A 30 5.243 13.146 3.890 1.00 0.82 N ATOM 444 CA LYS A 30 4.242 12.441 3.100 1.00 0.76 C ATOM 445 C LYS A 30 3.735 11.241 3.871 1.00 0.61 C ATOM 446 O LYS A 30 4.527 10.466 4.389 1.00 0.69 O ATOM 447 CB LYS A 30 4.833 11.940 1.777 1.00 0.84 C ATOM 448 CG LYS A 30 5.496 13.008 0.923 1.00 1.40 C ATOM 449 CD LYS A 30 6.051 12.399 -0.355 1.00 1.83 C ATOM 450 CE LYS A 30 6.919 13.374 -1.128 1.00 2.51 C ATOM 451 NZ LYS A 30 7.471 12.754 -2.361 1.00 2.90 N ATOM 0 H LYS A 30 6.191 12.777 3.812 1.00 0.82 H new ATOM 0 HA LYS A 30 3.431 13.140 2.893 1.00 0.76 H new ATOM 0 HB2 LYS A 30 5.567 11.164 1.995 1.00 0.84 H new ATOM 0 HB3 LYS A 30 4.038 11.473 1.195 1.00 0.84 H new ATOM 0 HG2 LYS A 30 4.773 13.786 0.678 1.00 1.40 H new ATOM 0 HG3 LYS A 30 6.300 13.484 1.485 1.00 1.40 H new ATOM 0 HD2 LYS A 30 6.635 11.513 -0.108 1.00 1.83 H new ATOM 0 HD3 LYS A 30 5.226 12.071 -0.987 1.00 1.83 H new ATOM 0 HE2 LYS A 30 6.332 14.253 -1.393 1.00 2.51 H new ATOM 0 HE3 LYS A 30 7.737 13.716 -0.494 1.00 2.51 H new ATOM 0 HZ1 LYS A 30 8.059 13.448 -2.865 1.00 2.90 H new ATOM 0 HZ2 LYS A 30 8.051 11.929 -2.105 1.00 2.90 H new ATOM 0 HZ3 LYS A 30 6.690 12.450 -2.977 1.00 2.90 H new ATOM 465 N ILE A 31 2.423 11.054 3.898 1.00 0.56 N ATOM 466 CA ILE A 31 1.833 9.912 4.554 1.00 0.52 C ATOM 467 C ILE A 31 1.414 8.915 3.503 1.00 0.44 C ATOM 468 O ILE A 31 0.708 9.260 2.552 1.00 0.55 O ATOM 469 CB ILE A 31 0.612 10.267 5.437 1.00 0.75 C ATOM 470 CG1 ILE A 31 1.049 10.863 6.764 1.00 1.26 C ATOM 471 CG2 ILE A 31 -0.113 8.996 5.728 1.00 0.85 C ATOM 472 CD1 ILE A 31 2.099 11.897 6.638 1.00 1.43 C ATOM 0 H ILE A 31 1.749 11.687 3.468 1.00 0.56 H new ATOM 0 HA ILE A 31 2.589 9.499 5.222 1.00 0.52 H new ATOM 0 HB ILE A 31 -0.010 10.992 4.912 1.00 0.75 H new ATOM 0 HG12 ILE A 31 0.181 11.298 7.259 1.00 1.26 H new ATOM 0 HG13 ILE A 31 1.415 10.063 7.408 1.00 1.26 H new ATOM 0 HG21 ILE A 31 -0.983 9.207 6.350 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -0.438 8.540 4.793 1.00 0.85 H new ATOM 0 HG23 ILE A 31 0.551 8.310 6.254 1.00 0.85 H new ATOM 0 HD11 ILE A 31 2.358 12.275 7.627 1.00 1.43 H new ATOM 0 HD12 ILE A 31 2.984 11.462 6.172 1.00 1.43 H new ATOM 0 HD13 ILE A 31 1.730 12.717 6.022 1.00 1.43 H new ATOM 484 N TYR A 32 1.860 7.688 3.656 1.00 0.38 N ATOM 485 CA TYR A 32 1.544 6.682 2.651 1.00 0.39 C ATOM 486 C TYR A 32 1.222 5.322 3.245 1.00 0.38 C ATOM 487 O TYR A 32 1.283 5.136 4.435 1.00 0.40 O ATOM 488 CB TYR A 32 2.687 6.560 1.633 1.00 0.42 C ATOM 489 CG TYR A 32 3.954 5.957 2.190 1.00 0.41 C ATOM 490 CD1 TYR A 32 4.115 4.583 2.235 1.00 0.40 C ATOM 491 CD2 TYR A 32 4.985 6.754 2.667 1.00 0.51 C ATOM 492 CE1 TYR A 32 5.259 4.016 2.744 1.00 0.48 C ATOM 493 CE2 TYR A 32 6.138 6.191 3.177 1.00 0.61 C ATOM 494 CZ TYR A 32 6.270 4.821 3.214 1.00 0.59 C ATOM 495 OH TYR A 32 7.416 4.259 3.726 1.00 0.73 O ATOM 0 H TYR A 32 2.426 7.363 4.440 1.00 0.38 H new ATOM 0 HA TYR A 32 0.640 7.025 2.147 1.00 0.39 H new ATOM 0 HB2 TYR A 32 2.347 5.952 0.794 1.00 0.42 H new ATOM 0 HB3 TYR A 32 2.913 7.550 1.238 1.00 0.42 H new ATOM 0 HD1 TYR A 32 3.327 3.945 1.863 1.00 0.40 H new ATOM 0 HD2 TYR A 32 4.884 7.829 2.639 1.00 0.51 H new ATOM 0 HE1 TYR A 32 5.364 2.942 2.775 1.00 0.48 H new ATOM 0 HE2 TYR A 32 6.933 6.823 3.545 1.00 0.61 H new ATOM 0 HH TYR A 32 8.028 4.968 4.013 1.00 0.73 H new ATOM 505 N TYR A 33 0.896 4.372 2.385 1.00 0.42 N ATOM 506 CA TYR A 33 0.521 3.022 2.794 1.00 0.41 C ATOM 507 C TYR A 33 1.451 2.039 2.097 1.00 0.38 C ATOM 508 O TYR A 33 1.631 2.106 0.888 1.00 0.49 O ATOM 509 CB TYR A 33 -0.942 2.816 2.397 1.00 0.52 C ATOM 510 CG TYR A 33 -1.622 1.534 2.835 1.00 0.86 C ATOM 511 CD1 TYR A 33 -1.003 0.598 3.650 1.00 1.42 C ATOM 512 CD2 TYR A 33 -2.926 1.280 2.425 1.00 1.28 C ATOM 513 CE1 TYR A 33 -1.665 -0.553 4.038 1.00 2.06 C ATOM 514 CE2 TYR A 33 -3.590 0.136 2.810 1.00 1.93 C ATOM 515 CZ TYR A 33 -2.958 -0.777 3.616 1.00 2.25 C ATOM 516 OH TYR A 33 -3.619 -1.922 3.995 1.00 2.98 O ATOM 0 H TYR A 33 0.883 4.513 1.375 1.00 0.42 H new ATOM 0 HA TYR A 33 0.616 2.866 3.869 1.00 0.41 H new ATOM 0 HB2 TYR A 33 -1.517 3.652 2.794 1.00 0.52 H new ATOM 0 HB3 TYR A 33 -1.005 2.874 1.310 1.00 0.52 H new ATOM 0 HD1 TYR A 33 0.009 0.770 3.986 1.00 1.42 H new ATOM 0 HD2 TYR A 33 -3.429 1.995 1.791 1.00 1.28 H new ATOM 0 HE1 TYR A 33 -1.170 -1.275 4.670 1.00 2.06 H new ATOM 0 HE2 TYR A 33 -4.603 -0.041 2.479 1.00 1.93 H new ATOM 0 HH TYR A 33 -4.521 -1.921 3.611 1.00 2.98 H new ATOM 526 N TYR A 34 2.055 1.138 2.842 1.00 0.34 N ATOM 527 CA TYR A 34 3.017 0.204 2.256 1.00 0.35 C ATOM 528 C TYR A 34 2.758 -1.202 2.711 1.00 0.39 C ATOM 529 O TYR A 34 2.262 -1.385 3.799 1.00 0.49 O ATOM 530 CB TYR A 34 4.474 0.650 2.477 1.00 0.43 C ATOM 531 CG TYR A 34 4.904 0.954 3.909 1.00 0.65 C ATOM 532 CD1 TYR A 34 4.186 1.825 4.722 1.00 0.99 C ATOM 533 CD2 TYR A 34 6.071 0.408 4.421 1.00 1.20 C ATOM 534 CE1 TYR A 34 4.613 2.132 5.999 1.00 1.28 C ATOM 535 CE2 TYR A 34 6.500 0.705 5.699 1.00 1.55 C ATOM 536 CZ TYR A 34 5.768 1.567 6.483 1.00 1.45 C ATOM 537 OH TYR A 34 6.203 1.869 7.755 1.00 1.85 O ATOM 0 H TYR A 34 1.905 1.026 3.845 1.00 0.34 H new ATOM 0 HA TYR A 34 2.869 0.216 1.176 1.00 0.35 H new ATOM 0 HB2 TYR A 34 5.128 -0.130 2.087 1.00 0.43 H new ATOM 0 HB3 TYR A 34 4.648 1.542 1.876 1.00 0.43 H new ATOM 0 HD1 TYR A 34 3.276 2.270 4.347 1.00 0.99 H new ATOM 0 HD2 TYR A 34 6.656 -0.262 3.808 1.00 1.20 H new ATOM 0 HE1 TYR A 34 4.042 2.812 6.614 1.00 1.28 H new ATOM 0 HE2 TYR A 34 7.407 0.262 6.082 1.00 1.55 H new ATOM 0 HH TYR A 34 7.034 1.384 7.940 1.00 1.85 H new ATOM 547 N HIS A 35 2.979 -2.180 1.808 1.00 0.44 N ATOM 548 CA HIS A 35 2.629 -3.571 2.060 1.00 0.48 C ATOM 549 C HIS A 35 3.873 -4.473 2.027 1.00 0.38 C ATOM 550 O HIS A 35 4.705 -4.364 1.132 1.00 0.40 O ATOM 551 CB HIS A 35 1.634 -4.067 1.010 1.00 0.60 C ATOM 552 CG HIS A 35 0.409 -3.217 0.851 1.00 1.00 C ATOM 553 ND1 HIS A 35 -0.805 -3.537 1.414 1.00 1.87 N ATOM 554 CD2 HIS A 35 0.207 -2.068 0.161 1.00 1.48 C ATOM 555 CE1 HIS A 35 -1.701 -2.629 1.076 1.00 2.11 C ATOM 556 NE2 HIS A 35 -1.114 -1.725 0.317 1.00 1.80 N ATOM 0 H HIS A 35 3.402 -2.018 0.894 1.00 0.44 H new ATOM 0 HA HIS A 35 2.180 -3.620 3.052 1.00 0.48 H new ATOM 0 HB2 HIS A 35 2.143 -4.129 0.048 1.00 0.60 H new ATOM 0 HB3 HIS A 35 1.325 -5.079 1.272 1.00 0.60 H new ATOM 0 HD2 HIS A 35 0.947 -1.523 -0.406 1.00 1.48 H new ATOM 0 HE1 HIS A 35 -2.740 -2.627 1.371 1.00 2.11 H new ATOM 0 HE2 HIS A 35 -1.566 -0.905 -0.088 1.00 1.80 H new ATOM 565 N VAL A 36 3.960 -5.372 3.008 1.00 0.42 N ATOM 566 CA VAL A 36 5.148 -6.206 3.234 1.00 0.41 C ATOM 567 C VAL A 36 5.239 -7.406 2.315 1.00 0.37 C ATOM 568 O VAL A 36 6.308 -7.673 1.781 1.00 0.48 O ATOM 569 CB VAL A 36 5.160 -6.712 4.686 1.00 0.59 C ATOM 570 CG1 VAL A 36 6.104 -5.890 5.541 1.00 0.86 C ATOM 571 CG2 VAL A 36 3.776 -6.637 5.240 1.00 0.69 C ATOM 0 H VAL A 36 3.206 -5.545 3.673 1.00 0.42 H new ATOM 0 HA VAL A 36 6.004 -5.566 3.022 1.00 0.41 H new ATOM 0 HB VAL A 36 5.510 -7.744 4.696 1.00 0.59 H new ATOM 0 HG11 VAL A 36 6.093 -6.269 6.563 1.00 0.86 H new ATOM 0 HG12 VAL A 36 7.114 -5.961 5.138 1.00 0.86 H new ATOM 0 HG13 VAL A 36 5.784 -4.848 5.537 1.00 0.86 H new ATOM 0 HG21 VAL A 36 3.776 -6.994 6.270 1.00 0.69 H new ATOM 0 HG22 VAL A 36 3.429 -5.604 5.215 1.00 0.69 H new ATOM 0 HG23 VAL A 36 3.110 -7.258 4.641 1.00 0.69 H new ATOM 581 N ILE A 37 4.129 -8.099 2.085 1.00 0.38 N ATOM 582 CA ILE A 37 4.156 -9.310 1.276 1.00 0.46 C ATOM 583 C ILE A 37 4.631 -9.004 -0.134 1.00 0.48 C ATOM 584 O ILE A 37 5.617 -9.555 -0.619 1.00 0.57 O ATOM 585 CB ILE A 37 2.761 -9.937 1.164 1.00 0.61 C ATOM 586 CG1 ILE A 37 2.240 -10.468 2.494 1.00 0.82 C ATOM 587 CG2 ILE A 37 2.769 -11.072 0.149 1.00 0.75 C ATOM 588 CD1 ILE A 37 2.226 -9.496 3.656 1.00 0.88 C ATOM 0 H ILE A 37 3.208 -7.846 2.444 1.00 0.38 H new ATOM 0 HA ILE A 37 4.838 -10.002 1.770 1.00 0.46 H new ATOM 0 HB ILE A 37 2.093 -9.139 0.839 1.00 0.61 H new ATOM 0 HG12 ILE A 37 1.223 -10.830 2.341 1.00 0.82 H new ATOM 0 HG13 ILE A 37 2.846 -11.329 2.778 1.00 0.82 H new ATOM 0 HG21 ILE A 37 1.772 -11.507 0.081 1.00 0.75 H new ATOM 0 HG22 ILE A 37 3.064 -10.686 -0.827 1.00 0.75 H new ATOM 0 HG23 ILE A 37 3.478 -11.838 0.465 1.00 0.75 H new ATOM 0 HD11 ILE A 37 1.834 -9.994 4.543 1.00 0.88 H new ATOM 0 HD12 ILE A 37 3.241 -9.150 3.853 1.00 0.88 H new ATOM 0 HD13 ILE A 37 1.593 -8.643 3.410 1.00 0.88 H new ATOM 600 N THR A 38 3.910 -8.105 -0.770 1.00 0.48 N ATOM 601 CA THR A 38 4.218 -7.705 -2.138 1.00 0.58 C ATOM 602 C THR A 38 5.387 -6.733 -2.213 1.00 0.51 C ATOM 603 O THR A 38 5.972 -6.527 -3.277 1.00 0.63 O ATOM 604 CB THR A 38 2.998 -7.073 -2.814 1.00 0.68 C ATOM 605 OG1 THR A 38 2.303 -6.227 -1.880 1.00 0.62 O ATOM 606 CG2 THR A 38 2.065 -8.139 -3.359 1.00 0.89 C ATOM 0 H THR A 38 3.102 -7.632 -0.365 1.00 0.48 H new ATOM 0 HA THR A 38 4.500 -8.617 -2.663 1.00 0.58 H new ATOM 0 HB THR A 38 3.343 -6.468 -3.653 1.00 0.68 H new ATOM 0 HG1 THR A 38 1.525 -5.825 -2.319 1.00 0.62 H new ATOM 0 HG21 THR A 38 1.207 -7.663 -3.834 1.00 0.89 H new ATOM 0 HG22 THR A 38 2.595 -8.746 -4.093 1.00 0.89 H new ATOM 0 HG23 THR A 38 1.722 -8.774 -2.542 1.00 0.89 H new ATOM 614 N ARG A 39 5.678 -6.124 -1.074 1.00 0.38 N ATOM 615 CA ARG A 39 6.799 -5.201 -0.919 1.00 0.41 C ATOM 616 C ARG A 39 6.543 -3.921 -1.695 1.00 0.38 C ATOM 617 O ARG A 39 7.400 -3.469 -2.452 1.00 0.47 O ATOM 618 CB ARG A 39 8.118 -5.835 -1.374 1.00 0.62 C ATOM 619 CG ARG A 39 8.545 -7.026 -0.548 1.00 0.86 C ATOM 620 CD ARG A 39 9.223 -6.578 0.730 1.00 1.19 C ATOM 621 NE ARG A 39 10.510 -5.929 0.474 1.00 1.99 N ATOM 622 CZ ARG A 39 11.689 -6.473 0.768 1.00 2.81 C ATOM 623 NH1 ARG A 39 11.760 -7.719 1.219 1.00 3.11 N ATOM 624 NH2 ARG A 39 12.809 -5.784 0.581 1.00 3.63 N ATOM 0 H ARG A 39 5.138 -6.256 -0.219 1.00 0.38 H new ATOM 0 HA ARG A 39 6.887 -4.966 0.142 1.00 0.41 H new ATOM 0 HB2 ARG A 39 8.021 -6.144 -2.415 1.00 0.62 H new ATOM 0 HB3 ARG A 39 8.904 -5.080 -1.338 1.00 0.62 H new ATOM 0 HG2 ARG A 39 7.676 -7.639 -0.309 1.00 0.86 H new ATOM 0 HG3 ARG A 39 9.226 -7.651 -1.127 1.00 0.86 H new ATOM 0 HD2 ARG A 39 8.570 -5.888 1.263 1.00 1.19 H new ATOM 0 HD3 ARG A 39 9.375 -7.440 1.380 1.00 1.19 H new ATOM 0 HE ARG A 39 10.503 -5.004 0.044 1.00 1.99 H new ATOM 0 HH11 ARG A 39 10.908 -8.266 1.342 1.00 3.11 H new ATOM 0 HH12 ARG A 39 12.667 -8.130 1.442 1.00 3.11 H new ATOM 0 HH21 ARG A 39 12.768 -4.834 0.211 1.00 3.63 H new ATOM 0 HH22 ARG A 39 13.710 -6.204 0.808 1.00 3.63 H new ATOM 638 N GLN A 40 5.368 -3.329 -1.496 1.00 0.34 N ATOM 639 CA GLN A 40 4.988 -2.144 -2.225 1.00 0.39 C ATOM 640 C GLN A 40 4.744 -0.991 -1.277 1.00 0.43 C ATOM 641 O GLN A 40 4.488 -1.199 -0.096 1.00 0.57 O ATOM 642 CB GLN A 40 3.700 -2.395 -2.972 1.00 0.57 C ATOM 643 CG GLN A 40 3.675 -3.674 -3.757 1.00 0.65 C ATOM 644 CD GLN A 40 2.428 -3.795 -4.605 1.00 0.94 C ATOM 645 OE1 GLN A 40 1.855 -2.798 -5.031 1.00 1.63 O ATOM 646 NE2 GLN A 40 2.008 -5.016 -4.867 1.00 1.06 N ATOM 0 H GLN A 40 4.668 -3.659 -0.832 1.00 0.34 H new ATOM 0 HA GLN A 40 5.798 -1.901 -2.913 1.00 0.39 H new ATOM 0 HB2 GLN A 40 2.877 -2.406 -2.258 1.00 0.57 H new ATOM 0 HB3 GLN A 40 3.521 -1.562 -3.652 1.00 0.57 H new ATOM 0 HG2 GLN A 40 4.555 -3.723 -4.398 1.00 0.65 H new ATOM 0 HG3 GLN A 40 3.731 -4.520 -3.073 1.00 0.65 H new ATOM 0 HE21 GLN A 40 2.513 -5.820 -4.494 1.00 1.06 H new ATOM 0 HE22 GLN A 40 1.178 -5.157 -5.443 1.00 1.06 H new ATOM 655 N THR A 41 4.803 0.211 -1.803 1.00 0.43 N ATOM 656 CA THR A 41 4.426 1.396 -1.071 1.00 0.47 C ATOM 657 C THR A 41 3.595 2.319 -1.966 1.00 0.57 C ATOM 658 O THR A 41 4.005 2.643 -3.079 1.00 0.73 O ATOM 659 CB THR A 41 5.650 2.183 -0.565 1.00 0.58 C ATOM 660 OG1 THR A 41 6.260 2.920 -1.634 1.00 1.11 O ATOM 661 CG2 THR A 41 6.701 1.276 0.053 1.00 0.96 C ATOM 0 H THR A 41 5.116 0.394 -2.756 1.00 0.43 H new ATOM 0 HA THR A 41 3.847 1.066 -0.209 1.00 0.47 H new ATOM 0 HB THR A 41 5.280 2.865 0.201 1.00 0.58 H new ATOM 0 HG1 THR A 41 5.759 2.770 -2.463 1.00 1.11 H new ATOM 0 HG21 THR A 41 7.544 1.876 0.395 1.00 0.96 H new ATOM 0 HG22 THR A 41 6.269 0.742 0.899 1.00 0.96 H new ATOM 0 HG23 THR A 41 7.045 0.558 -0.691 1.00 0.96 H new ATOM 669 N GLN A 42 2.435 2.736 -1.490 1.00 0.52 N ATOM 670 CA GLN A 42 1.577 3.641 -2.244 1.00 0.63 C ATOM 671 C GLN A 42 0.942 4.676 -1.328 1.00 0.63 C ATOM 672 O GLN A 42 0.381 4.336 -0.297 1.00 0.64 O ATOM 673 CB GLN A 42 0.484 2.865 -2.987 1.00 0.73 C ATOM 674 CG GLN A 42 0.335 1.399 -2.589 1.00 0.75 C ATOM 675 CD GLN A 42 -0.710 1.132 -1.517 1.00 0.90 C ATOM 676 OE1 GLN A 42 -1.434 0.143 -1.601 1.00 1.50 O ATOM 677 NE2 GLN A 42 -0.748 1.917 -0.456 1.00 0.89 N ATOM 0 H GLN A 42 2.062 2.462 -0.581 1.00 0.52 H new ATOM 0 HA GLN A 42 2.201 4.155 -2.975 1.00 0.63 H new ATOM 0 HB2 GLN A 42 -0.469 3.367 -2.823 1.00 0.73 H new ATOM 0 HB3 GLN A 42 0.690 2.914 -4.056 1.00 0.73 H new ATOM 0 HG2 GLN A 42 0.080 0.820 -3.477 1.00 0.75 H new ATOM 0 HG3 GLN A 42 1.299 1.033 -2.236 1.00 0.75 H new ATOM 0 HE21 GLN A 42 -0.139 2.734 -0.404 1.00 0.89 H new ATOM 0 HE22 GLN A 42 -1.386 1.707 0.312 1.00 0.89 H new ATOM 686 N TRP A 43 1.047 5.944 -1.694 1.00 0.71 N ATOM 687 CA TRP A 43 0.433 6.992 -0.896 1.00 0.80 C ATOM 688 C TRP A 43 -0.984 7.301 -1.374 1.00 1.01 C ATOM 689 O TRP A 43 -1.894 7.465 -0.564 1.00 1.17 O ATOM 690 CB TRP A 43 1.291 8.265 -0.911 1.00 0.85 C ATOM 691 CG TRP A 43 1.718 8.706 -2.283 1.00 1.17 C ATOM 692 CD1 TRP A 43 1.030 9.523 -3.133 1.00 1.50 C ATOM 693 CD2 TRP A 43 2.938 8.367 -2.951 1.00 2.09 C ATOM 694 NE1 TRP A 43 1.739 9.695 -4.295 1.00 1.81 N ATOM 695 CE2 TRP A 43 2.918 9.000 -4.206 1.00 2.20 C ATOM 696 CE3 TRP A 43 4.044 7.582 -2.610 1.00 3.21 C ATOM 697 CZ2 TRP A 43 3.961 8.874 -5.122 1.00 3.13 C ATOM 698 CZ3 TRP A 43 5.081 7.459 -3.515 1.00 4.22 C ATOM 699 CH2 TRP A 43 5.032 8.102 -4.760 1.00 4.11 C ATOM 0 H TRP A 43 1.543 6.268 -2.524 1.00 0.71 H new ATOM 0 HA TRP A 43 0.370 6.627 0.129 1.00 0.80 H new ATOM 0 HB2 TRP A 43 0.730 9.073 -0.440 1.00 0.85 H new ATOM 0 HB3 TRP A 43 2.180 8.097 -0.303 1.00 0.85 H new ATOM 0 HD1 TRP A 43 0.069 9.968 -2.922 1.00 1.50 H new ATOM 0 HE1 TRP A 43 1.438 10.250 -5.096 1.00 1.81 H new ATOM 0 HE3 TRP A 43 4.087 7.080 -1.655 1.00 3.21 H new ATOM 0 HZ2 TRP A 43 3.926 9.367 -6.082 1.00 3.13 H new ATOM 0 HZ3 TRP A 43 5.942 6.859 -3.260 1.00 4.22 H new ATOM 0 HH2 TRP A 43 5.856 7.986 -5.448 1.00 4.11 H new ATOM 710 N ASP A 44 -1.169 7.373 -2.685 1.00 1.15 N ATOM 711 CA ASP A 44 -2.471 7.741 -3.234 1.00 1.48 C ATOM 712 C ASP A 44 -3.167 6.607 -3.995 1.00 1.52 C ATOM 713 O ASP A 44 -4.347 6.353 -3.760 1.00 1.68 O ATOM 714 CB ASP A 44 -2.306 8.952 -4.159 1.00 1.92 C ATOM 715 CG ASP A 44 -3.592 9.350 -4.850 1.00 2.33 C ATOM 716 OD1 ASP A 44 -4.386 10.096 -4.241 1.00 2.94 O ATOM 717 OD2 ASP A 44 -3.803 8.943 -6.015 1.00 2.47 O ATOM 0 H ASP A 44 -0.447 7.185 -3.381 1.00 1.15 H new ATOM 0 HA ASP A 44 -3.111 7.978 -2.384 1.00 1.48 H new ATOM 0 HB2 ASP A 44 -1.936 9.797 -3.579 1.00 1.92 H new ATOM 0 HB3 ASP A 44 -1.551 8.727 -4.912 1.00 1.92 H new ATOM 722 N PRO A 45 -2.468 5.892 -4.905 1.00 1.58 N ATOM 723 CA PRO A 45 -3.089 4.898 -5.763 1.00 1.85 C ATOM 724 C PRO A 45 -2.721 3.443 -5.444 1.00 1.98 C ATOM 725 O PRO A 45 -1.675 2.956 -5.876 1.00 2.47 O ATOM 726 CB PRO A 45 -2.495 5.294 -7.118 1.00 2.40 C ATOM 727 CG PRO A 45 -1.148 5.900 -6.802 1.00 2.34 C ATOM 728 CD PRO A 45 -1.068 6.057 -5.298 1.00 1.70 C ATOM 0 HA PRO A 45 -4.175 4.904 -5.674 1.00 1.85 H new ATOM 0 HB2 PRO A 45 -2.393 4.427 -7.771 1.00 2.40 H new ATOM 0 HB3 PRO A 45 -3.136 6.008 -7.635 1.00 2.40 H new ATOM 0 HG2 PRO A 45 -0.344 5.260 -7.165 1.00 2.34 H new ATOM 0 HG3 PRO A 45 -1.035 6.865 -7.296 1.00 2.34 H new ATOM 0 HD2 PRO A 45 -0.424 5.305 -4.842 1.00 1.70 H new ATOM 0 HD3 PRO A 45 -0.674 7.031 -5.009 1.00 1.70 H new ATOM 736 N PRO A 46 -3.555 2.724 -4.679 1.00 2.04 N ATOM 737 CA PRO A 46 -3.441 1.279 -4.575 1.00 2.60 C ATOM 738 C PRO A 46 -4.102 0.620 -5.784 1.00 2.75 C ATOM 739 O PRO A 46 -5.193 1.019 -6.190 1.00 2.51 O ATOM 740 CB PRO A 46 -4.188 0.964 -3.283 1.00 2.87 C ATOM 741 CG PRO A 46 -5.249 2.004 -3.213 1.00 2.53 C ATOM 742 CD PRO A 46 -4.673 3.243 -3.866 1.00 2.15 C ATOM 0 HA PRO A 46 -2.414 0.913 -4.559 1.00 2.60 H new ATOM 0 HB2 PRO A 46 -4.614 -0.039 -3.304 1.00 2.87 H new ATOM 0 HB3 PRO A 46 -3.526 1.011 -2.418 1.00 2.87 H new ATOM 0 HG2 PRO A 46 -6.150 1.675 -3.730 1.00 2.53 H new ATOM 0 HG3 PRO A 46 -5.530 2.204 -2.179 1.00 2.53 H new ATOM 0 HD2 PRO A 46 -5.414 3.752 -4.483 1.00 2.15 H new ATOM 0 HD3 PRO A 46 -4.328 3.963 -3.124 1.00 2.15 H new ATOM 750 N THR A 47 -3.460 -0.374 -6.364 1.00 3.61 N ATOM 751 CA THR A 47 -3.991 -0.992 -7.570 1.00 4.18 C ATOM 752 C THR A 47 -4.341 -2.440 -7.312 1.00 4.06 C ATOM 753 O THR A 47 -4.137 -3.333 -8.135 1.00 4.78 O ATOM 754 CB THR A 47 -2.999 -0.869 -8.735 1.00 5.35 C ATOM 755 OG1 THR A 47 -3.544 -1.411 -9.944 1.00 6.11 O ATOM 756 CG2 THR A 47 -1.721 -1.586 -8.364 1.00 5.76 C ATOM 0 H THR A 47 -2.582 -0.769 -6.029 1.00 3.61 H new ATOM 0 HA THR A 47 -4.902 -0.463 -7.851 1.00 4.18 H new ATOM 0 HB THR A 47 -2.794 0.186 -8.917 1.00 5.35 H new ATOM 0 HG1 THR A 47 -3.836 -2.333 -9.787 1.00 6.11 H new ATOM 0 HG21 THR A 47 -1.008 -1.506 -9.184 1.00 5.76 H new ATOM 0 HG22 THR A 47 -1.296 -1.133 -7.468 1.00 5.76 H new ATOM 0 HG23 THR A 47 -1.936 -2.637 -8.172 1.00 5.76 H new ATOM 764 N TRP A 48 -4.896 -2.617 -6.151 1.00 3.27 N ATOM 765 CA TRP A 48 -5.378 -3.882 -5.662 1.00 3.07 C ATOM 766 C TRP A 48 -6.325 -4.553 -6.646 1.00 3.70 C ATOM 767 O TRP A 48 -6.377 -5.780 -6.751 1.00 3.95 O ATOM 768 CB TRP A 48 -6.039 -3.585 -4.327 1.00 2.32 C ATOM 769 CG TRP A 48 -7.483 -3.252 -4.370 1.00 2.41 C ATOM 770 CD1 TRP A 48 -8.508 -4.073 -4.045 1.00 2.98 C ATOM 771 CD2 TRP A 48 -8.061 -1.993 -4.728 1.00 2.75 C ATOM 772 NE1 TRP A 48 -9.688 -3.409 -4.176 1.00 3.47 N ATOM 773 CE2 TRP A 48 -9.448 -2.133 -4.600 1.00 3.28 C ATOM 774 CE3 TRP A 48 -7.540 -0.768 -5.146 1.00 3.26 C ATOM 775 CZ2 TRP A 48 -10.330 -1.091 -4.873 1.00 3.97 C ATOM 776 CZ3 TRP A 48 -8.414 0.267 -5.417 1.00 4.01 C ATOM 777 CH2 TRP A 48 -9.796 0.099 -5.279 1.00 4.24 C ATOM 0 H TRP A 48 -5.033 -1.854 -5.488 1.00 3.27 H new ATOM 0 HA TRP A 48 -4.563 -4.596 -5.541 1.00 3.07 H new ATOM 0 HB2 TRP A 48 -5.907 -4.452 -3.679 1.00 2.32 H new ATOM 0 HB3 TRP A 48 -5.510 -2.754 -3.860 1.00 2.32 H new ATOM 0 HD1 TRP A 48 -8.405 -5.101 -3.729 1.00 2.98 H new ATOM 0 HE1 TRP A 48 -10.610 -3.803 -3.987 1.00 3.47 H new ATOM 0 HE3 TRP A 48 -6.474 -0.632 -5.256 1.00 3.26 H new ATOM 0 HZ2 TRP A 48 -11.397 -1.219 -4.768 1.00 3.97 H new ATOM 0 HZ3 TRP A 48 -8.024 1.221 -5.740 1.00 4.01 H new ATOM 0 HH2 TRP A 48 -10.454 0.927 -5.498 1.00 4.24 H new ATOM 788 N GLU A 49 -7.077 -3.731 -7.336 1.00 4.20 N ATOM 789 CA GLU A 49 -7.977 -4.179 -8.381 1.00 5.08 C ATOM 790 C GLU A 49 -8.134 -3.121 -9.455 1.00 6.06 C ATOM 791 O GLU A 49 -7.915 -1.933 -9.214 1.00 6.03 O ATOM 792 CB GLU A 49 -9.337 -4.536 -7.824 1.00 5.09 C ATOM 793 CG GLU A 49 -9.503 -6.012 -7.512 1.00 5.23 C ATOM 794 CD GLU A 49 -10.833 -6.320 -6.863 1.00 5.37 C ATOM 795 OE1 GLU A 49 -11.858 -6.344 -7.574 1.00 5.87 O ATOM 796 OE2 GLU A 49 -10.856 -6.544 -5.636 1.00 5.35 O ATOM 0 H GLU A 49 -7.085 -2.722 -7.190 1.00 4.20 H new ATOM 0 HA GLU A 49 -7.534 -5.072 -8.822 1.00 5.08 H new ATOM 0 HB2 GLU A 49 -9.509 -3.960 -6.915 1.00 5.09 H new ATOM 0 HB3 GLU A 49 -10.102 -4.237 -8.540 1.00 5.09 H new ATOM 0 HG2 GLU A 49 -9.410 -6.588 -8.433 1.00 5.23 H new ATOM 0 HG3 GLU A 49 -8.697 -6.334 -6.852 1.00 5.23 H new ATOM 803 N SER A 50 -8.532 -3.569 -10.630 1.00 6.99 N ATOM 804 CA SER A 50 -8.720 -2.687 -11.773 1.00 8.06 C ATOM 805 C SER A 50 -9.994 -3.066 -12.526 1.00 8.83 C ATOM 806 O SER A 50 -10.221 -4.236 -12.824 1.00 8.87 O ATOM 807 CB SER A 50 -7.512 -2.771 -12.712 1.00 8.75 C ATOM 808 OG SER A 50 -6.341 -2.251 -12.103 1.00 8.67 O ATOM 0 H SER A 50 -8.734 -4.550 -10.822 1.00 6.99 H new ATOM 0 HA SER A 50 -8.814 -1.663 -11.412 1.00 8.06 H new ATOM 0 HB2 SER A 50 -7.344 -3.809 -12.998 1.00 8.75 H new ATOM 0 HB3 SER A 50 -7.723 -2.218 -13.628 1.00 8.75 H new ATOM 0 HG SER A 50 -5.685 -2.970 -11.987 1.00 8.67 H new ATOM 814 N PRO A 51 -10.848 -2.068 -12.816 1.00 9.53 N ATOM 815 CA PRO A 51 -12.095 -2.246 -13.570 1.00 10.47 C ATOM 816 C PRO A 51 -11.875 -2.676 -15.018 1.00 11.33 C ATOM 817 O PRO A 51 -11.666 -3.847 -15.334 1.00 11.08 O ATOM 818 CB PRO A 51 -12.775 -0.869 -13.500 1.00 11.04 C ATOM 819 CG PRO A 51 -12.062 -0.134 -12.417 1.00 10.26 C ATOM 820 CD PRO A 51 -10.662 -0.665 -12.419 1.00 9.57 C ATOM 0 HA PRO A 51 -12.697 -3.049 -13.145 1.00 10.47 H new ATOM 0 HB2 PRO A 51 -12.696 -0.342 -14.451 1.00 11.04 H new ATOM 0 HB3 PRO A 51 -13.837 -0.966 -13.276 1.00 11.04 H new ATOM 0 HG2 PRO A 51 -12.073 0.940 -12.600 1.00 10.26 H new ATOM 0 HG3 PRO A 51 -12.541 -0.298 -11.452 1.00 10.26 H new ATOM 0 HD2 PRO A 51 -10.026 -0.127 -13.122 1.00 9.57 H new ATOM 0 HD3 PRO A 51 -10.196 -0.581 -11.437 1.00 9.57 H new ATOM 828 N GLY A 52 -11.890 -1.658 -15.876 1.00 12.40 N ATOM 829 CA GLY A 52 -11.807 -1.825 -17.313 1.00 13.36 C ATOM 830 C GLY A 52 -10.447 -2.269 -17.786 1.00 13.45 C ATOM 831 O GLY A 52 -10.322 -2.834 -18.873 1.00 13.98 O ATOM 0 H GLY A 52 -11.961 -0.684 -15.582 1.00 12.40 H new ATOM 0 HA2 GLY A 52 -12.550 -2.556 -17.630 1.00 13.36 H new ATOM 0 HA3 GLY A 52 -12.062 -0.882 -17.796 1.00 13.36 H new ATOM 835 N ASP A 53 -9.424 -2.012 -16.979 1.00 13.03 N ATOM 836 CA ASP A 53 -8.055 -2.389 -17.330 1.00 13.30 C ATOM 837 C ASP A 53 -7.942 -3.889 -17.571 1.00 12.91 C ATOM 838 O ASP A 53 -7.189 -4.322 -18.443 1.00 13.57 O ATOM 839 CB ASP A 53 -7.071 -1.973 -16.234 1.00 12.89 C ATOM 840 CG ASP A 53 -6.657 -0.521 -16.337 1.00 12.99 C ATOM 841 OD1 ASP A 53 -7.502 0.360 -16.091 1.00 13.24 O ATOM 842 OD2 ASP A 53 -5.478 -0.254 -16.665 1.00 12.92 O ATOM 0 H ASP A 53 -9.514 -1.544 -16.077 1.00 13.03 H new ATOM 0 HA ASP A 53 -7.802 -1.864 -18.251 1.00 13.30 H new ATOM 0 HB2 ASP A 53 -7.525 -2.148 -15.259 1.00 12.89 H new ATOM 0 HB3 ASP A 53 -6.184 -2.604 -16.290 1.00 12.89 H new ATOM 847 N ASP A 54 -8.683 -4.681 -16.805 1.00 11.92 N ATOM 848 CA ASP A 54 -8.681 -6.125 -17.000 1.00 11.56 C ATOM 849 C ASP A 54 -9.880 -6.574 -17.826 1.00 11.93 C ATOM 850 O ASP A 54 -9.737 -7.370 -18.755 1.00 12.29 O ATOM 851 CB ASP A 54 -8.667 -6.870 -15.663 1.00 10.42 C ATOM 852 CG ASP A 54 -8.683 -8.378 -15.855 1.00 10.22 C ATOM 853 OD1 ASP A 54 -7.768 -8.914 -16.509 1.00 10.19 O ATOM 854 OD2 ASP A 54 -9.615 -9.035 -15.337 1.00 10.24 O ATOM 0 H ASP A 54 -9.286 -4.352 -16.051 1.00 11.92 H new ATOM 0 HA ASP A 54 -7.769 -6.370 -17.544 1.00 11.56 H new ATOM 0 HB2 ASP A 54 -7.780 -6.585 -15.098 1.00 10.42 H new ATOM 0 HB3 ASP A 54 -9.532 -6.570 -15.071 1.00 10.42 H new ATOM 859 N ALA A 55 -11.057 -6.045 -17.515 1.00 11.97 N ATOM 860 CA ALA A 55 -12.273 -6.457 -18.202 1.00 12.41 C ATOM 861 C ALA A 55 -13.169 -5.265 -18.515 1.00 12.74 C ATOM 862 O ALA A 55 -13.554 -4.509 -17.622 1.00 12.96 O ATOM 863 CB ALA A 55 -13.029 -7.477 -17.363 1.00 12.46 C ATOM 0 H ALA A 55 -11.194 -5.334 -16.796 1.00 11.97 H new ATOM 0 HA ALA A 55 -11.984 -6.914 -19.148 1.00 12.41 H new ATOM 0 HB1 ALA A 55 -13.936 -7.778 -17.887 1.00 12.46 H new ATOM 0 HB2 ALA A 55 -12.399 -8.351 -17.198 1.00 12.46 H new ATOM 0 HB3 ALA A 55 -13.294 -7.034 -16.403 1.00 12.46 H new ATOM 869 N SER A 56 -13.500 -5.105 -19.785 1.00 12.96 N ATOM 870 CA SER A 56 -14.390 -4.043 -20.213 1.00 13.45 C ATOM 871 C SER A 56 -15.779 -4.608 -20.487 1.00 13.89 C ATOM 872 O SER A 56 -16.638 -4.554 -19.579 1.00 14.06 O ATOM 873 CB SER A 56 -13.835 -3.356 -21.457 1.00 13.71 C ATOM 874 OG SER A 56 -12.556 -2.796 -21.201 1.00 13.57 O ATOM 875 OXT SER A 56 -16.001 -5.137 -21.597 1.00 14.20 O ATOM 0 H SER A 56 -13.163 -5.702 -20.540 1.00 12.96 H new ATOM 0 HA SER A 56 -14.465 -3.301 -19.418 1.00 13.45 H new ATOM 0 HB2 SER A 56 -13.764 -4.075 -22.273 1.00 13.71 H new ATOM 0 HB3 SER A 56 -14.521 -2.573 -21.781 1.00 13.71 H new ATOM 0 HG SER A 56 -12.220 -2.363 -22.013 1.00 13.57 H new TER 881 SER A 56