USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 381 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 54 SER OG : rot 100:sc= -2.26! USER MOD Set 1.2: A 77 LYS NZ :NH3+ -126:sc= -2.44! (180deg=-4.46!) USER MOD Single : A 23 THR OG1 : rot 27:sc= 0.659 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0207 USER MOD Single : A 28 THR OG1 : rot -43:sc= 0.899 USER MOD Single : A 35 LYS NZ :NH3+ -164:sc= -0.0493 (180deg=-0.311) USER MOD Single : A 38 GLN : amide:sc= -1.25 X(o=-1.3,f=-1.4) USER MOD Single : A 39 MET CE :methyl -167:sc= -8.34! (180deg=-9.22!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 171:sc= -4.59! (180deg=-5.18!) USER MOD Single : A 48 GLN : amide:sc= 0.961 K(o=0.96,f=-14!) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.355 F(o=-3.9!,f=-0.35) USER MOD Single : A 60 LYS NZ :NH3+ 151:sc= 0.607 (180deg=-1.19!) USER MOD Single : A 65 SER OG : rot 70:sc= 1.07 USER MOD Single : A 66 GLN : amide:sc= -6.12! C(o=-6.1!,f=-6!) USER MOD Single : A 71 LYS NZ :NH3+ 173:sc= 1.06 (180deg=0.948) USER MOD Single : A 75 SER OG : rot 78:sc= 1.03 USER MOD Single : A 78 HIS : +bothHN:sc= -1.9! C(o=-1.9!,f=-8.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 23 -18.679 -3.963 -0.477 1.00 12.87 N ATOM 2 CA THR A 23 -19.594 -2.997 -1.068 1.00 12.40 C ATOM 3 C THR A 23 -19.212 -1.577 -0.669 1.00 11.26 C ATOM 4 O THR A 23 -19.873 -0.608 -1.044 1.00 10.91 O ATOM 5 CB THR A 23 -21.041 -3.273 -0.634 1.00 13.02 C ATOM 6 OG1 THR A 23 -21.191 -4.667 -0.335 1.00 14.04 O ATOM 7 CG2 THR A 23 -22.020 -2.870 -1.726 1.00 13.11 C ATOM 0 HA THR A 23 -19.522 -3.098 -2.151 1.00 12.40 H new ATOM 0 HB THR A 23 -21.259 -2.681 0.255 1.00 13.02 H new ATOM 0 HG1 THR A 23 -20.327 -5.037 -0.057 1.00 14.04 H new ATOM 0 HG21 THR A 23 -23.038 -3.075 -1.395 1.00 13.11 H new ATOM 0 HG22 THR A 23 -21.914 -1.806 -1.935 1.00 13.11 H new ATOM 0 HG23 THR A 23 -21.811 -3.440 -2.631 1.00 13.11 H new ATOM 13 N SER A 24 -18.138 -1.464 0.095 1.00 10.84 N ATOM 14 CA SER A 24 -17.664 -0.169 0.551 1.00 9.88 C ATOM 15 C SER A 24 -16.196 0.030 0.180 1.00 8.88 C ATOM 16 O SER A 24 -15.593 -0.814 -0.486 1.00 8.94 O ATOM 17 CB SER A 24 -17.849 -0.054 2.063 1.00 10.08 C ATOM 18 OG SER A 24 -18.958 -0.827 2.500 1.00 11.21 O ATOM 0 H SER A 24 -17.578 -2.255 0.413 1.00 10.84 H new ATOM 0 HA SER A 24 -18.247 0.610 0.060 1.00 9.88 H new ATOM 0 HB2 SER A 24 -16.945 -0.390 2.570 1.00 10.08 H new ATOM 0 HB3 SER A 24 -17.999 0.990 2.336 1.00 10.08 H new ATOM 0 HG SER A 24 -19.056 -0.739 3.471 1.00 11.21 H new ATOM 24 N SER A 25 -15.617 1.130 0.642 1.00 8.15 N ATOM 25 CA SER A 25 -14.231 1.453 0.350 1.00 7.30 C ATOM 26 C SER A 25 -13.267 0.468 1.013 1.00 6.57 C ATOM 27 O SER A 25 -12.096 0.785 1.213 1.00 5.75 O ATOM 28 CB SER A 25 -13.919 2.873 0.829 1.00 6.88 C ATOM 29 OG SER A 25 -15.027 3.744 0.622 1.00 7.76 O ATOM 0 H SER A 25 -16.093 1.818 1.226 1.00 8.15 H new ATOM 0 HA SER A 25 -14.094 1.383 -0.729 1.00 7.30 H new ATOM 0 HB2 SER A 25 -13.662 2.854 1.888 1.00 6.88 H new ATOM 0 HB3 SER A 25 -13.048 3.256 0.296 1.00 6.88 H new ATOM 0 HG SER A 25 -14.800 4.643 0.939 1.00 7.76 H new ATOM 35 N LEU A 26 -13.745 -0.726 1.334 1.00 7.14 N ATOM 36 CA LEU A 26 -12.911 -1.727 1.986 1.00 6.89 C ATOM 37 C LEU A 26 -11.563 -1.870 1.285 1.00 6.55 C ATOM 38 O LEU A 26 -10.579 -2.294 1.889 1.00 6.21 O ATOM 39 CB LEU A 26 -13.626 -3.075 2.015 1.00 8.07 C ATOM 40 CG LEU A 26 -14.529 -3.300 3.227 1.00 8.57 C ATOM 41 CD1 LEU A 26 -13.699 -3.381 4.500 1.00 8.82 C ATOM 42 CD2 LEU A 26 -15.561 -2.189 3.334 1.00 8.94 C ATOM 0 H LEU A 26 -14.703 -1.025 1.154 1.00 7.14 H new ATOM 0 HA LEU A 26 -12.730 -1.393 3.008 1.00 6.89 H new ATOM 0 HB2 LEU A 26 -14.227 -3.170 1.110 1.00 8.07 H new ATOM 0 HB3 LEU A 26 -12.878 -3.867 1.986 1.00 8.07 H new ATOM 0 HG LEU A 26 -15.054 -4.246 3.097 1.00 8.57 H new ATOM 0 HD11 LEU A 26 -14.357 -3.541 5.354 1.00 8.82 H new ATOM 0 HD12 LEU A 26 -12.995 -4.210 4.423 1.00 8.82 H new ATOM 0 HD13 LEU A 26 -13.149 -2.450 4.636 1.00 8.82 H new ATOM 0 HD21 LEU A 26 -16.196 -2.365 4.202 1.00 8.94 H new ATOM 0 HD22 LEU A 26 -15.054 -1.230 3.443 1.00 8.94 H new ATOM 0 HD23 LEU A 26 -16.174 -2.174 2.433 1.00 8.94 H new ATOM 50 N GLU A 27 -11.525 -1.508 0.016 1.00 6.94 N ATOM 51 CA GLU A 27 -10.306 -1.614 -0.774 1.00 7.02 C ATOM 52 C GLU A 27 -9.522 -0.309 -0.780 1.00 6.28 C ATOM 53 O GLU A 27 -8.320 -0.300 -1.027 1.00 6.42 O ATOM 54 CB GLU A 27 -10.659 -2.006 -2.205 1.00 8.04 C ATOM 55 CG GLU A 27 -11.395 -0.914 -2.959 1.00 8.35 C ATOM 56 CD GLU A 27 -12.221 -1.454 -4.105 1.00 9.32 C ATOM 57 OE1 GLU A 27 -11.682 -1.592 -5.224 1.00 9.81 O ATOM 58 OE2 GLU A 27 -13.419 -1.751 -3.893 1.00 9.75 O ATOM 0 H GLU A 27 -12.326 -1.136 -0.494 1.00 6.94 H new ATOM 0 HA GLU A 27 -9.677 -2.379 -0.319 1.00 7.02 H new ATOM 0 HB2 GLU A 27 -9.744 -2.257 -2.742 1.00 8.04 H new ATOM 0 HB3 GLU A 27 -11.275 -2.905 -2.187 1.00 8.04 H new ATOM 0 HG2 GLU A 27 -12.045 -0.376 -2.269 1.00 8.35 H new ATOM 0 HG3 GLU A 27 -10.673 -0.194 -3.344 1.00 8.35 H new ATOM 65 N THR A 28 -10.188 0.787 -0.480 1.00 5.77 N ATOM 66 CA THR A 28 -9.535 2.081 -0.496 1.00 5.34 C ATOM 67 C THR A 28 -9.747 2.805 0.820 1.00 4.42 C ATOM 68 O THR A 28 -9.613 4.028 0.909 1.00 4.45 O ATOM 69 CB THR A 28 -10.040 2.951 -1.659 1.00 6.15 C ATOM 70 OG1 THR A 28 -9.279 4.162 -1.732 1.00 6.89 O ATOM 71 CG2 THR A 28 -11.513 3.283 -1.492 1.00 6.42 C ATOM 0 H THR A 28 -11.175 0.809 -0.224 1.00 5.77 H new ATOM 0 HA THR A 28 -8.468 1.906 -0.638 1.00 5.34 H new ATOM 0 HB THR A 28 -9.916 2.386 -2.583 1.00 6.15 H new ATOM 0 HG1 THR A 28 -9.144 4.519 -0.829 1.00 6.89 H new ATOM 0 HG21 THR A 28 -11.844 3.899 -2.328 1.00 6.42 H new ATOM 0 HG22 THR A 28 -12.093 2.361 -1.469 1.00 6.42 H new ATOM 0 HG23 THR A 28 -11.660 3.828 -0.559 1.00 6.42 H new ATOM 77 N ILE A 29 -10.104 2.046 1.836 1.00 4.01 N ATOM 78 CA ILE A 29 -10.313 2.603 3.157 1.00 3.56 C ATOM 79 C ILE A 29 -9.093 3.410 3.556 1.00 3.24 C ATOM 80 O ILE A 29 -8.059 3.343 2.891 1.00 3.39 O ATOM 81 CB ILE A 29 -10.516 1.521 4.232 1.00 3.83 C ATOM 82 CG1 ILE A 29 -10.949 0.189 3.631 1.00 4.31 C ATOM 83 CG2 ILE A 29 -11.526 1.989 5.263 1.00 4.34 C ATOM 84 CD1 ILE A 29 -11.122 -0.902 4.667 1.00 5.20 C ATOM 0 H ILE A 29 -10.256 1.039 1.772 1.00 4.01 H new ATOM 0 HA ILE A 29 -11.213 3.215 3.102 1.00 3.56 H new ATOM 0 HB ILE A 29 -9.554 1.359 4.718 1.00 3.83 H new ATOM 0 HG12 ILE A 29 -11.889 0.327 3.097 1.00 4.31 H new ATOM 0 HG13 ILE A 29 -10.209 -0.129 2.897 1.00 4.31 H new ATOM 0 HG21 ILE A 29 -11.661 1.214 6.018 1.00 4.34 H new ATOM 0 HG22 ILE A 29 -11.164 2.901 5.739 1.00 4.34 H new ATOM 0 HG23 ILE A 29 -12.479 2.189 4.774 1.00 4.34 H new ATOM 0 HD11 ILE A 29 -11.431 -1.825 4.176 1.00 5.20 H new ATOM 0 HD12 ILE A 29 -10.177 -1.065 5.185 1.00 5.20 H new ATOM 0 HD13 ILE A 29 -11.883 -0.602 5.387 1.00 5.20 H new ATOM 91 N GLU A 30 -9.209 4.162 4.634 1.00 3.49 N ATOM 92 CA GLU A 30 -8.095 4.939 5.135 1.00 3.95 C ATOM 93 C GLU A 30 -6.850 4.058 5.169 1.00 4.11 C ATOM 94 O GLU A 30 -6.627 3.322 6.131 1.00 4.90 O ATOM 95 CB GLU A 30 -8.422 5.451 6.537 1.00 4.63 C ATOM 96 CG GLU A 30 -9.025 4.379 7.432 1.00 4.77 C ATOM 97 CD GLU A 30 -9.344 4.879 8.822 1.00 5.42 C ATOM 98 OE1 GLU A 30 -8.460 4.796 9.702 1.00 5.77 O ATOM 99 OE2 GLU A 30 -10.483 5.343 9.046 1.00 5.89 O ATOM 0 H GLU A 30 -10.066 4.250 5.180 1.00 3.49 H new ATOM 0 HA GLU A 30 -7.911 5.794 4.484 1.00 3.95 H new ATOM 0 HB2 GLU A 30 -7.513 5.834 7.000 1.00 4.63 H new ATOM 0 HB3 GLU A 30 -9.117 6.287 6.460 1.00 4.63 H new ATOM 0 HG2 GLU A 30 -9.937 3.999 6.971 1.00 4.77 H new ATOM 0 HG3 GLU A 30 -8.331 3.541 7.504 1.00 4.77 H new ATOM 106 N GLY A 31 -6.059 4.106 4.108 1.00 3.73 N ATOM 107 CA GLY A 31 -4.867 3.290 4.049 1.00 4.17 C ATOM 108 C GLY A 31 -5.196 1.842 4.312 1.00 3.45 C ATOM 109 O GLY A 31 -4.346 1.056 4.736 1.00 3.82 O ATOM 0 H GLY A 31 -6.221 4.693 3.290 1.00 3.73 H new ATOM 0 HA2 GLY A 31 -4.401 3.389 3.069 1.00 4.17 H new ATOM 0 HA3 GLY A 31 -4.143 3.642 4.784 1.00 4.17 H new ATOM 113 N VAL A 32 -6.436 1.486 4.016 1.00 2.72 N ATOM 114 CA VAL A 32 -6.917 0.155 4.224 1.00 2.24 C ATOM 115 C VAL A 32 -6.238 -0.483 5.426 1.00 2.14 C ATOM 116 O VAL A 32 -6.009 0.174 6.444 1.00 2.77 O ATOM 117 CB VAL A 32 -6.717 -0.705 2.968 1.00 2.31 C ATOM 118 CG1 VAL A 32 -7.916 -1.608 2.782 1.00 2.61 C ATOM 119 CG2 VAL A 32 -6.511 0.157 1.733 1.00 2.78 C ATOM 0 H VAL A 32 -7.129 2.124 3.624 1.00 2.72 H new ATOM 0 HA VAL A 32 -7.986 0.213 4.427 1.00 2.24 H new ATOM 0 HB VAL A 32 -5.820 -1.309 3.102 1.00 2.31 H new ATOM 0 HG11 VAL A 32 -7.776 -2.220 1.891 1.00 2.61 H new ATOM 0 HG12 VAL A 32 -8.023 -2.255 3.653 1.00 2.61 H new ATOM 0 HG13 VAL A 32 -8.814 -1.001 2.668 1.00 2.61 H new ATOM 0 HG21 VAL A 32 -6.372 -0.483 0.862 1.00 2.78 H new ATOM 0 HG22 VAL A 32 -7.385 0.791 1.582 1.00 2.78 H new ATOM 0 HG23 VAL A 32 -5.628 0.782 1.868 1.00 2.78 H new ATOM 125 N GLY A 33 -5.929 -1.756 5.310 1.00 1.69 N ATOM 126 CA GLY A 33 -5.320 -2.476 6.396 1.00 1.86 C ATOM 127 C GLY A 33 -5.955 -3.839 6.545 1.00 1.69 C ATOM 128 O GLY A 33 -5.276 -4.815 6.866 1.00 1.88 O ATOM 0 H GLY A 33 -6.092 -2.311 4.470 1.00 1.69 H new ATOM 0 HA2 GLY A 33 -4.251 -2.584 6.215 1.00 1.86 H new ATOM 0 HA3 GLY A 33 -5.431 -1.912 7.322 1.00 1.86 H new ATOM 132 N PRO A 34 -7.274 -3.949 6.307 1.00 1.60 N ATOM 133 CA PRO A 34 -7.978 -5.221 6.394 1.00 1.62 C ATOM 134 C PRO A 34 -7.337 -6.273 5.500 1.00 1.33 C ATOM 135 O PRO A 34 -7.097 -7.407 5.918 1.00 1.51 O ATOM 136 CB PRO A 34 -9.398 -4.902 5.903 1.00 1.79 C ATOM 137 CG PRO A 34 -9.336 -3.531 5.328 1.00 1.90 C ATOM 138 CD PRO A 34 -8.192 -2.843 6.000 1.00 1.84 C ATOM 0 HA PRO A 34 -7.957 -5.629 7.405 1.00 1.62 H new ATOM 0 HB2 PRO A 34 -9.723 -5.624 5.154 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -10.114 -4.949 6.723 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -9.187 -3.569 4.249 1.00 1.90 H new ATOM 0 HG3 PRO A 34 -10.269 -2.994 5.502 1.00 1.90 H new ATOM 0 HD2 PRO A 34 -7.728 -2.102 5.349 1.00 1.84 H new ATOM 0 HD3 PRO A 34 -8.509 -2.320 6.902 1.00 1.84 H new ATOM 146 N LYS A 35 -7.036 -5.891 4.265 1.00 1.11 N ATOM 147 CA LYS A 35 -6.434 -6.824 3.321 1.00 0.99 C ATOM 148 C LYS A 35 -5.705 -6.114 2.181 1.00 0.77 C ATOM 149 O LYS A 35 -4.644 -6.555 1.747 1.00 0.72 O ATOM 150 CB LYS A 35 -7.505 -7.757 2.760 1.00 1.27 C ATOM 151 CG LYS A 35 -8.831 -7.068 2.475 1.00 1.65 C ATOM 152 CD LYS A 35 -8.841 -6.401 1.109 1.00 2.10 C ATOM 153 CE LYS A 35 -10.202 -5.811 0.782 1.00 2.80 C ATOM 154 NZ LYS A 35 -11.261 -6.853 0.713 1.00 3.09 N ATOM 0 H LYS A 35 -7.196 -4.953 3.897 1.00 1.11 H new ATOM 0 HA LYS A 35 -5.688 -7.402 3.866 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -7.135 -8.208 1.839 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -7.673 -8.569 3.467 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -9.638 -7.798 2.528 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -9.025 -6.321 3.245 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -8.087 -5.614 1.083 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -8.567 -7.130 0.346 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -10.468 -5.073 1.539 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -10.149 -5.285 -0.171 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -12.098 -6.466 0.232 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -10.906 -7.674 0.183 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -11.521 -7.148 1.676 1.00 3.09 H new ATOM 168 N ARG A 36 -6.250 -5.007 1.712 1.00 0.85 N ATOM 169 CA ARG A 36 -5.627 -4.279 0.623 1.00 0.99 C ATOM 170 C ARG A 36 -4.135 -4.123 0.866 1.00 0.92 C ATOM 171 O ARG A 36 -3.313 -4.540 0.056 1.00 0.97 O ATOM 172 CB ARG A 36 -6.266 -2.909 0.474 1.00 1.30 C ATOM 173 CG ARG A 36 -6.647 -2.590 -0.946 1.00 2.08 C ATOM 174 CD ARG A 36 -5.976 -1.328 -1.434 1.00 1.96 C ATOM 175 NE ARG A 36 -6.198 -1.138 -2.866 1.00 2.69 N ATOM 176 CZ ARG A 36 -6.739 -0.048 -3.407 1.00 3.46 C ATOM 177 NH1 ARG A 36 -7.035 0.998 -2.649 1.00 3.76 N ATOM 178 NH2 ARG A 36 -6.997 -0.009 -4.707 1.00 4.32 N ATOM 0 H ARG A 36 -7.114 -4.595 2.064 1.00 0.85 H new ATOM 0 HA ARG A 36 -5.776 -4.847 -0.295 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -7.155 -2.858 1.103 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -5.574 -2.150 0.838 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -6.371 -3.423 -1.593 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -7.729 -2.477 -1.016 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -6.364 -0.470 -0.885 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -4.906 -1.379 -1.232 1.00 1.96 H new ATOM 0 HE ARG A 36 -5.919 -1.892 -3.494 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -6.849 0.970 -1.647 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -7.449 1.831 -3.068 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -6.781 -0.815 -5.294 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -7.411 0.827 -5.120 1.00 4.32 H new ATOM 190 N ARG A 37 -3.797 -3.535 1.998 1.00 0.98 N ATOM 191 CA ARG A 37 -2.407 -3.312 2.349 1.00 1.15 C ATOM 192 C ARG A 37 -1.655 -4.630 2.346 1.00 0.98 C ATOM 193 O ARG A 37 -0.455 -4.683 2.075 1.00 1.10 O ATOM 194 CB ARG A 37 -2.318 -2.650 3.718 1.00 1.43 C ATOM 195 CG ARG A 37 -3.032 -1.319 3.782 1.00 1.65 C ATOM 196 CD ARG A 37 -2.098 -0.196 3.387 1.00 2.38 C ATOM 197 NE ARG A 37 -0.932 -0.137 4.261 1.00 2.87 N ATOM 198 CZ ARG A 37 -0.999 0.046 5.579 1.00 3.44 C ATOM 199 NH1 ARG A 37 -2.169 0.257 6.165 1.00 3.74 N ATOM 200 NH2 ARG A 37 0.109 0.032 6.306 1.00 4.10 N ATOM 0 H ARG A 37 -4.467 -3.203 2.691 1.00 0.98 H new ATOM 0 HA ARG A 37 -1.952 -2.650 1.612 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -2.742 -3.319 4.467 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -1.269 -2.506 3.977 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -3.896 -1.331 3.118 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -3.408 -1.149 4.791 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -1.774 -0.337 2.356 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -2.632 0.753 3.427 1.00 2.38 H new ATOM 0 HE ARG A 37 -0.010 -0.242 3.838 1.00 2.87 H new ATOM 0 HH11 ARG A 37 -3.022 0.280 5.607 1.00 3.74 H new ATOM 0 HH12 ARG A 37 -2.216 0.397 7.174 1.00 3.74 H new ATOM 0 HH21 ARG A 37 1.012 -0.119 5.856 1.00 4.10 H new ATOM 0 HH22 ARG A 37 0.059 0.172 7.315 1.00 4.10 H new ATOM 212 N GLN A 38 -2.378 -5.691 2.645 1.00 0.83 N ATOM 213 CA GLN A 38 -1.801 -7.019 2.676 1.00 0.84 C ATOM 214 C GLN A 38 -1.371 -7.419 1.274 1.00 0.68 C ATOM 215 O GLN A 38 -0.311 -8.016 1.080 1.00 0.73 O ATOM 216 CB GLN A 38 -2.812 -8.022 3.233 1.00 0.91 C ATOM 217 CG GLN A 38 -3.410 -8.932 2.179 1.00 1.48 C ATOM 218 CD GLN A 38 -4.663 -9.629 2.661 1.00 1.79 C ATOM 219 OE1 GLN A 38 -5.548 -9.958 1.870 1.00 2.13 O ATOM 220 NE2 GLN A 38 -4.758 -9.849 3.964 1.00 2.29 N ATOM 0 H GLN A 38 -3.372 -5.658 2.871 1.00 0.83 H new ATOM 0 HA GLN A 38 -0.927 -7.017 3.328 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -2.324 -8.632 3.993 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -3.616 -7.477 3.729 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -3.642 -8.348 1.288 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -2.672 -9.679 1.887 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -4.003 -9.561 4.586 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -5.586 -10.306 4.345 1.00 2.29 H new ATOM 228 N MET A 39 -2.191 -7.064 0.296 1.00 0.59 N ATOM 229 CA MET A 39 -1.887 -7.383 -1.088 1.00 0.57 C ATOM 230 C MET A 39 -0.441 -7.027 -1.367 1.00 0.45 C ATOM 231 O MET A 39 0.375 -7.882 -1.687 1.00 0.46 O ATOM 232 CB MET A 39 -2.802 -6.600 -2.036 1.00 0.72 C ATOM 233 CG MET A 39 -4.278 -6.702 -1.695 1.00 0.86 C ATOM 234 SD MET A 39 -5.304 -5.600 -2.693 1.00 1.35 S ATOM 235 CE MET A 39 -4.271 -4.138 -2.765 1.00 2.17 C ATOM 0 H MET A 39 -3.066 -6.558 0.435 1.00 0.59 H new ATOM 0 HA MET A 39 -2.050 -8.448 -1.254 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.508 -5.550 -2.023 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.649 -6.961 -3.053 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.610 -7.730 -1.840 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.420 -6.467 -0.640 1.00 0.86 H new ATOM 0 HE1 MET A 39 -4.854 -3.299 -3.143 1.00 2.17 H new ATOM 0 HE2 MET A 39 -3.903 -3.903 -1.766 1.00 2.17 H new ATOM 0 HE3 MET A 39 -3.427 -4.322 -3.429 1.00 2.17 H new ATOM 245 N LEU A 40 -0.125 -5.757 -1.198 1.00 0.43 N ATOM 246 CA LEU A 40 1.222 -5.276 -1.429 1.00 0.39 C ATOM 247 C LEU A 40 2.208 -6.224 -0.779 1.00 0.32 C ATOM 248 O LEU A 40 3.214 -6.610 -1.372 1.00 0.33 O ATOM 249 CB LEU A 40 1.390 -3.878 -0.852 1.00 0.51 C ATOM 250 CG LEU A 40 0.345 -2.875 -1.322 1.00 0.73 C ATOM 251 CD1 LEU A 40 -0.096 -3.204 -2.736 1.00 1.45 C ATOM 252 CD2 LEU A 40 -0.842 -2.869 -0.377 1.00 0.91 C ATOM 0 H LEU A 40 -0.785 -5.039 -0.901 1.00 0.43 H new ATOM 0 HA LEU A 40 1.409 -5.232 -2.502 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.353 -3.940 0.236 1.00 0.51 H new ATOM 0 HB3 LEU A 40 2.379 -3.505 -1.117 1.00 0.51 H new ATOM 0 HG LEU A 40 0.787 -1.879 -1.321 1.00 0.73 H new ATOM 0 HD11 LEU A 40 -0.843 -2.480 -3.062 1.00 1.45 H new ATOM 0 HD12 LEU A 40 0.764 -3.163 -3.404 1.00 1.45 H new ATOM 0 HD13 LEU A 40 -0.526 -4.205 -2.759 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -1.581 -2.147 -0.725 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -1.290 -3.862 -0.349 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -0.509 -2.593 0.624 1.00 0.91 H new ATOM 260 N LEU A 41 1.894 -6.613 0.443 1.00 0.34 N ATOM 261 CA LEU A 41 2.743 -7.514 1.185 1.00 0.37 C ATOM 262 C LEU A 41 2.906 -8.799 0.422 1.00 0.36 C ATOM 263 O LEU A 41 4.010 -9.301 0.250 1.00 0.45 O ATOM 264 CB LEU A 41 2.156 -7.813 2.556 1.00 0.46 C ATOM 265 CG LEU A 41 3.122 -7.582 3.703 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.180 -8.672 3.735 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.771 -6.229 3.531 1.00 0.91 C ATOM 0 H LEU A 41 1.054 -6.316 0.940 1.00 0.34 H new ATOM 0 HA LEU A 41 3.713 -7.035 1.320 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.274 -7.191 2.706 1.00 0.46 H new ATOM 0 HB3 LEU A 41 1.822 -8.850 2.579 1.00 0.46 H new ATOM 0 HG LEU A 41 2.578 -7.611 4.647 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.864 -8.491 4.564 1.00 0.99 H new ATOM 0 HD12 LEU A 41 3.700 -9.642 3.867 1.00 0.99 H new ATOM 0 HD13 LEU A 41 4.736 -8.667 2.798 1.00 0.99 H new ATOM 0 HD21 LEU A 41 4.468 -6.053 4.351 1.00 0.91 H new ATOM 0 HD22 LEU A 41 4.310 -6.202 2.584 1.00 0.91 H new ATOM 0 HD23 LEU A 41 3.004 -5.455 3.534 1.00 0.91 H new ATOM 275 N LYS A 42 1.791 -9.325 -0.032 1.00 0.40 N ATOM 276 CA LYS A 42 1.784 -10.548 -0.783 1.00 0.48 C ATOM 277 C LYS A 42 2.364 -10.320 -2.161 1.00 0.46 C ATOM 278 O LYS A 42 2.827 -11.239 -2.838 1.00 0.55 O ATOM 279 CB LYS A 42 0.355 -11.063 -0.913 1.00 0.59 C ATOM 280 CG LYS A 42 0.325 -12.458 -1.474 1.00 0.75 C ATOM 281 CD LYS A 42 1.553 -13.183 -0.988 1.00 0.98 C ATOM 282 CE LYS A 42 1.333 -14.683 -0.906 1.00 1.27 C ATOM 283 NZ LYS A 42 1.168 -15.286 -2.253 1.00 1.83 N ATOM 0 H LYS A 42 0.869 -8.914 0.111 1.00 0.40 H new ATOM 0 HA LYS A 42 2.392 -11.285 -0.259 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.128 -11.051 0.064 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.216 -10.397 -1.559 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -0.577 -12.979 -1.152 1.00 0.75 H new ATOM 0 HG3 LYS A 42 0.305 -12.430 -2.563 1.00 0.75 H new ATOM 0 HD2 LYS A 42 2.386 -12.975 -1.659 1.00 0.98 H new ATOM 0 HD3 LYS A 42 1.833 -12.803 -0.005 1.00 0.98 H new ATOM 0 HE2 LYS A 42 2.179 -15.148 -0.400 1.00 1.27 H new ATOM 0 HE3 LYS A 42 0.448 -14.889 -0.304 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 1.020 -16.311 -2.159 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 0.346 -14.859 -2.726 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 2.023 -15.110 -2.819 1.00 1.83 H new ATOM 297 N TYR A 43 2.337 -9.076 -2.551 1.00 0.40 N ATOM 298 CA TYR A 43 2.808 -8.650 -3.848 1.00 0.42 C ATOM 299 C TYR A 43 4.318 -8.536 -3.860 1.00 0.42 C ATOM 300 O TYR A 43 4.965 -8.806 -4.872 1.00 0.55 O ATOM 301 CB TYR A 43 2.156 -7.322 -4.212 1.00 0.45 C ATOM 302 CG TYR A 43 0.699 -7.463 -4.598 1.00 0.54 C ATOM 303 CD1 TYR A 43 -0.047 -8.564 -4.189 1.00 0.71 C ATOM 304 CD2 TYR A 43 0.065 -6.498 -5.365 1.00 0.77 C ATOM 305 CE1 TYR A 43 -1.376 -8.696 -4.533 1.00 0.86 C ATOM 306 CE2 TYR A 43 -1.271 -6.622 -5.713 1.00 0.96 C ATOM 307 CZ TYR A 43 -1.984 -7.724 -5.294 1.00 0.93 C ATOM 308 OH TYR A 43 -3.313 -7.849 -5.632 1.00 1.17 O ATOM 0 H TYR A 43 1.983 -8.315 -1.971 1.00 0.40 H new ATOM 0 HA TYR A 43 2.530 -9.396 -4.593 1.00 0.42 H new ATOM 0 HB2 TYR A 43 2.237 -6.640 -3.366 1.00 0.45 H new ATOM 0 HB3 TYR A 43 2.703 -6.870 -5.039 1.00 0.45 H new ATOM 0 HD1 TYR A 43 0.424 -9.330 -3.591 1.00 0.71 H new ATOM 0 HD2 TYR A 43 0.622 -5.634 -5.697 1.00 0.77 H new ATOM 0 HE1 TYR A 43 -1.937 -9.559 -4.206 1.00 0.86 H new ATOM 0 HE2 TYR A 43 -1.750 -5.859 -6.309 1.00 0.96 H new ATOM 0 HH TYR A 43 -3.588 -7.077 -6.170 1.00 1.17 H new ATOM 318 N MET A 44 4.881 -8.112 -2.748 1.00 0.34 N ATOM 319 CA MET A 44 6.322 -8.000 -2.642 1.00 0.40 C ATOM 320 C MET A 44 6.872 -9.239 -1.958 1.00 0.39 C ATOM 321 O MET A 44 7.944 -9.747 -2.298 1.00 0.52 O ATOM 322 CB MET A 44 6.707 -6.760 -1.837 1.00 0.42 C ATOM 323 CG MET A 44 7.022 -7.053 -0.378 1.00 0.44 C ATOM 324 SD MET A 44 8.775 -6.858 0.017 1.00 0.96 S ATOM 325 CE MET A 44 9.534 -7.955 -1.175 1.00 1.37 C ATOM 0 H MET A 44 4.368 -7.841 -1.909 1.00 0.34 H new ATOM 0 HA MET A 44 6.743 -7.910 -3.643 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.575 -6.292 -2.300 1.00 0.42 H new ATOM 0 HB3 MET A 44 5.892 -6.038 -1.886 1.00 0.42 H new ATOM 0 HG2 MET A 44 6.436 -6.387 0.256 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.713 -8.071 -0.142 1.00 0.44 H new ATOM 0 HE1 MET A 44 10.615 -7.818 -1.158 1.00 1.37 H new ATOM 0 HE2 MET A 44 9.295 -8.988 -0.923 1.00 1.37 H new ATOM 0 HE3 MET A 44 9.155 -7.728 -2.171 1.00 1.37 H new ATOM 335 N GLY A 45 6.105 -9.720 -0.998 1.00 0.32 N ATOM 336 CA GLY A 45 6.484 -10.875 -0.223 1.00 0.40 C ATOM 337 C GLY A 45 7.241 -10.478 1.016 1.00 0.37 C ATOM 338 O GLY A 45 8.261 -11.080 1.351 1.00 0.51 O ATOM 0 H GLY A 45 5.204 -9.318 -0.738 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.592 -11.436 0.057 1.00 0.40 H new ATOM 0 HA3 GLY A 45 7.100 -11.538 -0.831 1.00 0.40 H new ATOM 342 N GLY A 46 6.756 -9.452 1.697 1.00 0.32 N ATOM 343 CA GLY A 46 7.412 -9.016 2.902 1.00 0.40 C ATOM 344 C GLY A 46 7.274 -7.532 3.132 1.00 0.32 C ATOM 345 O GLY A 46 7.540 -6.727 2.248 1.00 0.30 O ATOM 0 H GLY A 46 5.926 -8.919 1.436 1.00 0.32 H new ATOM 0 HA2 GLY A 46 6.994 -9.553 3.754 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.469 -9.275 2.850 1.00 0.40 H new ATOM 349 N LEU A 47 6.839 -7.168 4.317 1.00 0.33 N ATOM 350 CA LEU A 47 6.659 -5.771 4.652 1.00 0.32 C ATOM 351 C LEU A 47 7.928 -4.971 4.421 1.00 0.29 C ATOM 352 O LEU A 47 7.950 -4.074 3.592 1.00 0.30 O ATOM 353 CB LEU A 47 6.211 -5.608 6.100 1.00 0.43 C ATOM 354 CG LEU A 47 5.904 -4.170 6.522 1.00 0.67 C ATOM 355 CD1 LEU A 47 4.783 -3.596 5.672 1.00 1.30 C ATOM 356 CD2 LEU A 47 5.545 -4.117 7.999 1.00 1.21 C ATOM 0 H LEU A 47 6.603 -7.819 5.066 1.00 0.33 H new ATOM 0 HA LEU A 47 5.882 -5.385 3.992 1.00 0.32 H new ATOM 0 HB2 LEU A 47 5.321 -6.216 6.260 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.989 -6.004 6.752 1.00 0.43 H new ATOM 0 HG LEU A 47 6.795 -3.562 6.365 1.00 0.67 H new ATOM 0 HD11 LEU A 47 4.577 -2.572 5.985 1.00 1.30 H new ATOM 0 HD12 LEU A 47 5.082 -3.602 4.624 1.00 1.30 H new ATOM 0 HD13 LEU A 47 3.885 -4.201 5.797 1.00 1.30 H new ATOM 0 HD21 LEU A 47 5.329 -3.087 8.284 1.00 1.21 H new ATOM 0 HD22 LEU A 47 4.667 -4.736 8.182 1.00 1.21 H new ATOM 0 HD23 LEU A 47 6.381 -4.490 8.590 1.00 1.21 H new ATOM 364 N GLN A 48 8.985 -5.297 5.142 1.00 0.36 N ATOM 365 CA GLN A 48 10.236 -4.571 4.992 1.00 0.41 C ATOM 366 C GLN A 48 10.505 -4.303 3.521 1.00 0.36 C ATOM 367 O GLN A 48 10.586 -3.154 3.086 1.00 0.38 O ATOM 368 CB GLN A 48 11.395 -5.364 5.590 1.00 0.57 C ATOM 369 CG GLN A 48 12.672 -4.556 5.720 1.00 0.76 C ATOM 370 CD GLN A 48 12.448 -3.228 6.419 1.00 1.41 C ATOM 371 OE1 GLN A 48 11.554 -3.096 7.259 1.00 2.15 O ATOM 372 NE2 GLN A 48 13.245 -2.232 6.072 1.00 2.02 N ATOM 0 H GLN A 48 9.005 -6.050 5.830 1.00 0.36 H new ATOM 0 HA GLN A 48 10.150 -3.624 5.524 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.105 -5.732 6.574 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.588 -6.237 4.967 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.410 -5.135 6.274 1.00 0.76 H new ATOM 0 HG3 GLN A 48 13.087 -4.376 4.728 1.00 0.76 H new ATOM 0 HE21 GLN A 48 13.973 -2.381 5.373 1.00 2.02 H new ATOM 0 HE22 GLN A 48 13.132 -1.315 6.503 1.00 2.02 H new ATOM 380 N GLY A 49 10.619 -5.367 2.753 1.00 0.44 N ATOM 381 CA GLY A 49 10.866 -5.214 1.343 1.00 0.51 C ATOM 382 C GLY A 49 9.834 -4.302 0.727 1.00 0.45 C ATOM 383 O GLY A 49 10.147 -3.462 -0.114 1.00 0.55 O ATOM 0 H GLY A 49 10.545 -6.331 3.079 1.00 0.44 H new ATOM 0 HA2 GLY A 49 11.864 -4.805 1.184 1.00 0.51 H new ATOM 0 HA3 GLY A 49 10.839 -6.188 0.854 1.00 0.51 H new ATOM 387 N LEU A 50 8.599 -4.452 1.173 1.00 0.37 N ATOM 388 CA LEU A 50 7.515 -3.636 0.683 1.00 0.43 C ATOM 389 C LEU A 50 7.816 -2.190 1.014 1.00 0.40 C ATOM 390 O LEU A 50 7.580 -1.278 0.222 1.00 0.56 O ATOM 391 CB LEU A 50 6.198 -4.077 1.320 1.00 0.46 C ATOM 392 CG LEU A 50 5.073 -3.059 1.258 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.808 -2.646 -0.182 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.815 -3.621 1.899 1.00 0.59 C ATOM 0 H LEU A 50 8.327 -5.137 1.878 1.00 0.37 H new ATOM 0 HA LEU A 50 7.417 -3.748 -0.397 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.865 -4.992 0.830 1.00 0.46 H new ATOM 0 HB3 LEU A 50 6.384 -4.325 2.365 1.00 0.46 H new ATOM 0 HG LEU A 50 5.374 -2.172 1.816 1.00 0.53 H new ATOM 0 HD11 LEU A 50 3.999 -1.916 -0.208 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.710 -2.204 -0.605 1.00 0.70 H new ATOM 0 HD13 LEU A 50 4.525 -3.522 -0.766 1.00 0.70 H new ATOM 0 HD21 LEU A 50 3.018 -2.880 1.847 1.00 0.59 H new ATOM 0 HD22 LEU A 50 3.508 -4.522 1.368 1.00 0.59 H new ATOM 0 HD23 LEU A 50 4.016 -3.865 2.942 1.00 0.59 H new ATOM 402 N ARG A 51 8.383 -2.000 2.188 1.00 0.31 N ATOM 403 CA ARG A 51 8.743 -0.684 2.665 1.00 0.40 C ATOM 404 C ARG A 51 9.768 -0.082 1.745 1.00 0.42 C ATOM 405 O ARG A 51 9.881 1.135 1.610 1.00 0.61 O ATOM 406 CB ARG A 51 9.269 -0.776 4.084 1.00 0.46 C ATOM 407 CG ARG A 51 8.411 -1.670 4.953 1.00 0.70 C ATOM 408 CD ARG A 51 8.289 -1.131 6.357 1.00 0.88 C ATOM 409 NE ARG A 51 9.498 -1.367 7.135 1.00 1.60 N ATOM 410 CZ ARG A 51 9.868 -0.626 8.170 1.00 2.23 C ATOM 411 NH1 ARG A 51 9.141 0.421 8.530 1.00 2.53 N ATOM 412 NH2 ARG A 51 10.968 -0.924 8.837 1.00 3.08 N ATOM 0 H ARG A 51 8.606 -2.755 2.837 1.00 0.31 H new ATOM 0 HA ARG A 51 7.863 -0.040 2.672 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.290 -1.159 4.068 1.00 0.46 H new ATOM 0 HB3 ARG A 51 9.310 0.222 4.520 1.00 0.46 H new ATOM 0 HG2 ARG A 51 7.419 -1.764 4.511 1.00 0.70 H new ATOM 0 HG3 ARG A 51 8.842 -2.671 4.983 1.00 0.70 H new ATOM 0 HD2 ARG A 51 8.085 -0.061 6.319 1.00 0.88 H new ATOM 0 HD3 ARG A 51 7.440 -1.600 6.854 1.00 0.88 H new ATOM 0 HE ARG A 51 10.095 -2.149 6.867 1.00 1.60 H new ATOM 0 HH11 ARG A 51 8.296 0.658 8.011 1.00 2.53 H new ATOM 0 HH12 ARG A 51 9.427 0.991 9.327 1.00 2.53 H new ATOM 0 HH21 ARG A 51 11.534 -1.725 8.556 1.00 3.08 H new ATOM 0 HH22 ARG A 51 11.252 -0.353 9.633 1.00 3.08 H new ATOM 424 N ASN A 52 10.529 -0.940 1.114 1.00 0.40 N ATOM 425 CA ASN A 52 11.519 -0.470 0.171 1.00 0.51 C ATOM 426 C ASN A 52 10.800 0.280 -0.923 1.00 0.47 C ATOM 427 O ASN A 52 11.334 1.204 -1.539 1.00 0.65 O ATOM 428 CB ASN A 52 12.312 -1.623 -0.424 1.00 0.68 C ATOM 429 CG ASN A 52 13.202 -2.293 0.599 1.00 1.02 C ATOM 430 OD1 ASN A 52 12.837 -2.188 1.869 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 14.214 -2.899 0.251 1.00 1.39 N flip ATOM 0 H ASN A 52 10.486 -1.952 1.231 1.00 0.40 H new ATOM 0 HA ASN A 52 12.228 0.179 0.685 1.00 0.51 H new ATOM 0 HB2 ASN A 52 11.624 -2.358 -0.841 1.00 0.68 H new ATOM 0 HB3 ASN A 52 12.923 -1.254 -1.248 1.00 0.68 H new ATOM 0 HD21 ASN A 52 14.460 -2.956 -0.737 1.00 1.39 H new ATOM 0 HD22 ASN A 52 14.808 -3.344 0.951 1.00 1.39 H new ATOM 437 N ALA A 53 9.556 -0.108 -1.122 1.00 0.39 N ATOM 438 CA ALA A 53 8.719 0.496 -2.129 1.00 0.35 C ATOM 439 C ALA A 53 8.037 1.732 -1.581 1.00 0.32 C ATOM 440 O ALA A 53 7.405 1.694 -0.527 1.00 0.50 O ATOM 441 CB ALA A 53 7.679 -0.500 -2.612 1.00 0.38 C ATOM 0 H ALA A 53 9.101 -0.850 -0.589 1.00 0.39 H new ATOM 0 HA ALA A 53 9.348 0.789 -2.970 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.053 -0.033 -3.372 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.179 -1.370 -3.038 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.058 -0.813 -1.773 1.00 0.38 H new ATOM 447 N SER A 54 8.199 2.833 -2.272 1.00 0.27 N ATOM 448 CA SER A 54 7.567 4.062 -1.887 1.00 0.28 C ATOM 449 C SER A 54 6.380 4.281 -2.807 1.00 0.22 C ATOM 450 O SER A 54 6.091 3.430 -3.649 1.00 0.26 O ATOM 451 CB SER A 54 8.568 5.214 -1.960 1.00 0.38 C ATOM 452 OG SER A 54 9.778 4.869 -1.302 1.00 0.86 O ATOM 0 H SER A 54 8.771 2.899 -3.114 1.00 0.27 H new ATOM 0 HA SER A 54 7.216 4.015 -0.856 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.772 5.460 -3.002 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.139 6.105 -1.501 1.00 0.38 H new ATOM 0 HG SER A 54 10.445 4.597 -1.966 1.00 0.86 H new ATOM 458 N VAL A 55 5.714 5.399 -2.678 1.00 0.23 N ATOM 459 CA VAL A 55 4.564 5.658 -3.512 1.00 0.23 C ATOM 460 C VAL A 55 4.861 5.226 -4.932 1.00 0.24 C ATOM 461 O VAL A 55 4.060 4.569 -5.591 1.00 0.28 O ATOM 462 CB VAL A 55 4.219 7.144 -3.517 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.493 7.498 -4.798 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.399 7.517 -2.296 1.00 0.35 C ATOM 0 H VAL A 55 5.942 6.138 -2.013 1.00 0.23 H new ATOM 0 HA VAL A 55 3.720 5.097 -3.111 1.00 0.23 H new ATOM 0 HB VAL A 55 5.143 7.720 -3.473 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.249 8.560 -4.796 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.132 7.274 -5.652 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.575 6.915 -4.869 1.00 0.37 H new ATOM 0 HG21 VAL A 55 3.167 8.582 -2.325 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.472 6.944 -2.291 1.00 0.35 H new ATOM 0 HG23 VAL A 55 3.968 7.294 -1.394 1.00 0.35 H new ATOM 470 N GLU A 56 6.034 5.600 -5.378 1.00 0.28 N ATOM 471 CA GLU A 56 6.494 5.287 -6.711 1.00 0.36 C ATOM 472 C GLU A 56 6.210 3.838 -7.086 1.00 0.35 C ATOM 473 O GLU A 56 5.668 3.554 -8.152 1.00 0.46 O ATOM 474 CB GLU A 56 7.986 5.555 -6.795 1.00 0.43 C ATOM 475 CG GLU A 56 8.753 5.103 -5.564 1.00 0.55 C ATOM 476 CD GLU A 56 10.244 5.113 -5.794 1.00 1.07 C ATOM 477 OE1 GLU A 56 10.860 6.192 -5.655 1.00 1.37 O ATOM 478 OE2 GLU A 56 10.810 4.042 -6.108 1.00 1.90 O ATOM 0 H GLU A 56 6.703 6.134 -4.823 1.00 0.28 H new ATOM 0 HA GLU A 56 5.953 5.919 -7.415 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.389 5.048 -7.671 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.148 6.623 -6.942 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.511 5.756 -4.726 1.00 0.55 H new ATOM 0 HG3 GLU A 56 8.435 4.098 -5.287 1.00 0.55 H new ATOM 485 N GLU A 57 6.590 2.920 -6.220 1.00 0.29 N ATOM 486 CA GLU A 57 6.384 1.519 -6.473 1.00 0.34 C ATOM 487 C GLU A 57 5.003 1.087 -6.019 1.00 0.30 C ATOM 488 O GLU A 57 4.281 0.404 -6.738 1.00 0.36 O ATOM 489 CB GLU A 57 7.441 0.723 -5.743 1.00 0.39 C ATOM 490 CG GLU A 57 8.671 0.449 -6.577 1.00 0.71 C ATOM 491 CD GLU A 57 8.355 -0.285 -7.862 1.00 1.09 C ATOM 492 OE1 GLU A 57 7.985 0.373 -8.859 1.00 1.59 O ATOM 493 OE2 GLU A 57 8.459 -1.534 -7.878 1.00 1.54 O ATOM 0 H GLU A 57 7.045 3.127 -5.331 1.00 0.29 H new ATOM 0 HA GLU A 57 6.460 1.337 -7.545 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.735 1.263 -4.843 1.00 0.39 H new ATOM 0 HB3 GLU A 57 7.012 -0.225 -5.420 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.162 1.393 -6.814 1.00 0.71 H new ATOM 0 HG3 GLU A 57 9.378 -0.139 -5.992 1.00 0.71 H new ATOM 500 N ILE A 58 4.638 1.495 -4.822 1.00 0.24 N ATOM 501 CA ILE A 58 3.351 1.153 -4.276 1.00 0.24 C ATOM 502 C ILE A 58 2.262 1.532 -5.261 1.00 0.27 C ATOM 503 O ILE A 58 1.224 0.888 -5.341 1.00 0.36 O ATOM 504 CB ILE A 58 3.114 1.876 -2.945 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.049 1.330 -1.873 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.674 1.727 -2.521 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.359 2.331 -0.779 1.00 0.30 C ATOM 0 H ILE A 58 5.220 2.066 -4.210 1.00 0.24 H new ATOM 0 HA ILE A 58 3.327 0.078 -4.096 1.00 0.24 H new ATOM 0 HB ILE A 58 3.327 2.937 -3.078 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.600 0.443 -1.427 1.00 0.27 H new ATOM 0 HG13 ILE A 58 4.981 1.014 -2.341 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.518 2.245 -1.574 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.024 2.159 -3.282 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.438 0.670 -2.400 1.00 0.26 H new ATOM 0 HD11 ILE A 58 5.029 1.877 -0.049 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.837 3.209 -1.214 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.434 2.629 -0.285 1.00 0.30 H new ATOM 514 N ALA A 59 2.515 2.575 -6.022 1.00 0.24 N ATOM 515 CA ALA A 59 1.564 3.040 -7.013 1.00 0.28 C ATOM 516 C ALA A 59 1.586 2.131 -8.230 1.00 0.34 C ATOM 517 O ALA A 59 1.397 2.581 -9.358 1.00 0.43 O ATOM 518 CB ALA A 59 1.874 4.474 -7.412 1.00 0.29 C ATOM 0 H ALA A 59 3.375 3.121 -5.974 1.00 0.24 H new ATOM 0 HA ALA A 59 0.565 3.012 -6.579 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.152 4.809 -8.156 1.00 0.29 H new ATOM 0 HB2 ALA A 59 1.815 5.117 -6.534 1.00 0.29 H new ATOM 0 HB3 ALA A 59 2.878 4.526 -7.832 1.00 0.29 H new ATOM 524 N LYS A 60 1.835 0.850 -7.999 1.00 0.34 N ATOM 525 CA LYS A 60 1.884 -0.124 -9.079 1.00 0.42 C ATOM 526 C LYS A 60 0.904 -1.243 -8.797 1.00 0.42 C ATOM 527 O LYS A 60 0.958 -2.312 -9.410 1.00 0.51 O ATOM 528 CB LYS A 60 3.295 -0.697 -9.240 1.00 0.49 C ATOM 529 CG LYS A 60 4.197 0.140 -10.131 1.00 0.61 C ATOM 530 CD LYS A 60 4.295 1.576 -9.650 1.00 0.60 C ATOM 531 CE LYS A 60 5.286 2.370 -10.486 1.00 0.75 C ATOM 532 NZ LYS A 60 6.693 2.078 -10.112 1.00 1.10 N ATOM 0 H LYS A 60 2.006 0.461 -7.072 1.00 0.34 H new ATOM 0 HA LYS A 60 1.613 0.377 -10.008 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.755 -0.788 -8.256 1.00 0.49 H new ATOM 0 HB3 LYS A 60 3.224 -1.703 -9.653 1.00 0.49 H new ATOM 0 HG2 LYS A 60 5.193 -0.303 -10.157 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.814 0.125 -11.152 1.00 0.61 H new ATOM 0 HD2 LYS A 60 3.313 2.047 -9.701 1.00 0.60 H new ATOM 0 HD3 LYS A 60 4.603 1.592 -8.604 1.00 0.60 H new ATOM 0 HE2 LYS A 60 5.136 2.139 -11.541 1.00 0.75 H new ATOM 0 HE3 LYS A 60 5.092 3.435 -10.362 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 7.307 2.210 -10.941 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 6.992 2.724 -9.353 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.767 1.095 -9.779 1.00 1.10 H new ATOM 546 N VAL A 61 -0.006 -0.981 -7.874 1.00 0.39 N ATOM 547 CA VAL A 61 -0.994 -1.953 -7.484 1.00 0.43 C ATOM 548 C VAL A 61 -2.364 -1.454 -7.931 1.00 0.50 C ATOM 549 O VAL A 61 -2.437 -0.483 -8.678 1.00 0.58 O ATOM 550 CB VAL A 61 -0.935 -2.191 -5.955 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.731 -3.665 -5.661 1.00 0.54 C ATOM 552 CG2 VAL A 61 0.182 -1.396 -5.304 1.00 0.35 C ATOM 0 H VAL A 61 -0.075 -0.091 -7.380 1.00 0.39 H new ATOM 0 HA VAL A 61 -0.797 -2.912 -7.963 1.00 0.43 H new ATOM 0 HB VAL A 61 -1.885 -1.855 -5.539 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.691 -3.819 -4.583 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -1.559 -4.237 -6.079 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.204 -4.000 -6.110 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.190 -1.591 -4.232 1.00 0.35 H new ATOM 0 HG22 VAL A 61 1.139 -1.693 -5.734 1.00 0.35 H new ATOM 0 HG23 VAL A 61 0.021 -0.332 -5.479 1.00 0.35 H new ATOM 558 N PRO A 62 -3.461 -2.113 -7.537 1.00 0.56 N ATOM 559 CA PRO A 62 -4.808 -1.686 -7.912 1.00 0.66 C ATOM 560 C PRO A 62 -5.000 -0.194 -7.651 1.00 0.71 C ATOM 561 O PRO A 62 -4.033 0.563 -7.642 1.00 1.49 O ATOM 562 CB PRO A 62 -5.729 -2.530 -7.013 1.00 0.75 C ATOM 563 CG PRO A 62 -4.835 -3.278 -6.083 1.00 0.72 C ATOM 564 CD PRO A 62 -3.483 -3.319 -6.718 1.00 0.62 C ATOM 0 HA PRO A 62 -5.015 -1.829 -8.973 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.421 -1.895 -6.460 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -6.332 -3.216 -7.609 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -4.790 -2.786 -5.111 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -5.212 -4.286 -5.913 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.688 -3.314 -5.972 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.349 -4.217 -7.321 1.00 0.62 H new ATOM 572 N GLY A 63 -6.237 0.231 -7.455 1.00 0.68 N ATOM 573 CA GLY A 63 -6.495 1.634 -7.174 1.00 0.65 C ATOM 574 C GLY A 63 -5.356 2.292 -6.413 1.00 0.48 C ATOM 575 O GLY A 63 -5.219 3.515 -6.418 1.00 0.52 O ATOM 0 H GLY A 63 -7.066 -0.363 -7.484 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.657 2.166 -8.112 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -7.414 1.723 -6.595 1.00 0.65 H new ATOM 579 N ILE A 64 -4.539 1.487 -5.742 1.00 0.39 N ATOM 580 CA ILE A 64 -3.420 1.993 -4.996 1.00 0.30 C ATOM 581 C ILE A 64 -2.532 2.859 -5.845 1.00 0.39 C ATOM 582 O ILE A 64 -1.616 2.386 -6.515 1.00 0.41 O ATOM 583 CB ILE A 64 -2.548 0.876 -4.418 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.425 -0.158 -3.731 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.526 1.471 -3.467 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.655 -1.199 -2.952 1.00 0.42 C ATOM 0 H ILE A 64 -4.643 0.473 -5.707 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.859 2.574 -4.185 1.00 0.30 H new ATOM 0 HB ILE A 64 -2.007 0.371 -5.219 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -4.110 0.354 -3.055 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -4.034 -0.659 -4.483 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.905 0.675 -3.056 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.897 2.180 -4.006 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -2.040 1.986 -2.656 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.353 -1.899 -2.492 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.990 -1.739 -3.626 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -2.066 -0.711 -2.175 1.00 0.42 H new ATOM 593 N SER A 65 -2.818 4.123 -5.815 1.00 0.58 N ATOM 594 CA SER A 65 -2.045 5.088 -6.504 1.00 0.80 C ATOM 595 C SER A 65 -1.861 6.194 -5.518 1.00 0.98 C ATOM 596 O SER A 65 -2.408 6.107 -4.426 1.00 1.90 O ATOM 597 CB SER A 65 -2.780 5.563 -7.748 1.00 0.75 C ATOM 598 OG SER A 65 -3.719 4.592 -8.188 1.00 1.17 O ATOM 0 H SER A 65 -3.609 4.512 -5.301 1.00 0.58 H new ATOM 0 HA SER A 65 -1.089 4.696 -6.851 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.294 6.500 -7.535 1.00 0.75 H new ATOM 0 HB3 SER A 65 -2.063 5.766 -8.543 1.00 0.75 H new ATOM 0 HG SER A 65 -4.458 4.537 -7.546 1.00 1.17 H new ATOM 604 N GLN A 66 -1.064 7.163 -5.845 1.00 0.76 N ATOM 605 CA GLN A 66 -0.875 8.298 -4.966 1.00 0.75 C ATOM 606 C GLN A 66 -1.833 8.230 -3.776 1.00 0.61 C ATOM 607 O GLN A 66 -1.411 8.199 -2.627 1.00 0.69 O ATOM 608 CB GLN A 66 -1.156 9.555 -5.755 1.00 0.79 C ATOM 609 CG GLN A 66 -0.779 10.839 -5.033 1.00 1.07 C ATOM 610 CD GLN A 66 0.647 10.824 -4.507 1.00 1.20 C ATOM 611 OE1 GLN A 66 1.519 10.137 -5.043 1.00 2.04 O ATOM 612 NE2 GLN A 66 0.893 11.598 -3.466 1.00 1.26 N ATOM 0 H GLN A 66 -0.529 7.200 -6.713 1.00 0.76 H new ATOM 0 HA GLN A 66 0.146 8.294 -4.586 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -0.612 9.508 -6.698 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -2.217 9.587 -6.001 1.00 0.79 H new ATOM 0 HG2 GLN A 66 -0.901 11.682 -5.713 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -1.466 10.998 -4.202 1.00 1.07 H new ATOM 0 HE21 GLN A 66 0.142 12.151 -3.053 1.00 1.26 H new ATOM 0 HE22 GLN A 66 1.834 11.643 -3.075 1.00 1.26 H new ATOM 620 N GLY A 67 -3.127 8.144 -4.069 1.00 0.48 N ATOM 621 CA GLY A 67 -4.119 8.094 -3.009 1.00 0.48 C ATOM 622 C GLY A 67 -3.814 7.015 -1.991 1.00 0.41 C ATOM 623 O GLY A 67 -3.580 7.310 -0.820 1.00 0.55 O ATOM 0 H GLY A 67 -3.505 8.108 -5.016 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -4.163 9.061 -2.509 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -5.103 7.915 -3.443 1.00 0.48 H new ATOM 627 N LEU A 68 -3.802 5.768 -2.437 1.00 0.27 N ATOM 628 CA LEU A 68 -3.508 4.645 -1.561 1.00 0.24 C ATOM 629 C LEU A 68 -2.008 4.489 -1.465 1.00 0.19 C ATOM 630 O LEU A 68 -1.458 4.257 -0.396 1.00 0.19 O ATOM 631 CB LEU A 68 -4.140 3.350 -2.087 1.00 0.27 C ATOM 632 CG LEU A 68 -4.666 2.397 -1.008 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.614 2.149 0.059 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.943 2.945 -0.386 1.00 0.42 C ATOM 0 H LEU A 68 -3.993 5.508 -3.405 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.931 4.841 -0.576 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.963 3.610 -2.752 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.400 2.821 -2.687 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.896 1.443 -1.483 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -4.013 1.470 0.812 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.730 1.705 -0.398 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.343 3.094 0.530 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.301 2.255 0.378 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.739 3.915 0.068 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.704 3.059 -1.158 1.00 0.42 H new ATOM 642 N ALA A 69 -1.354 4.624 -2.602 1.00 0.19 N ATOM 643 CA ALA A 69 0.091 4.526 -2.656 1.00 0.18 C ATOM 644 C ALA A 69 0.682 5.312 -1.505 1.00 0.15 C ATOM 645 O ALA A 69 1.597 4.853 -0.825 1.00 0.20 O ATOM 646 CB ALA A 69 0.627 5.026 -3.987 1.00 0.24 C ATOM 0 H ALA A 69 -1.801 4.802 -3.501 1.00 0.19 H new ATOM 0 HA ALA A 69 0.381 3.479 -2.566 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.714 4.940 -3.997 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.208 4.428 -4.796 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.344 6.070 -4.124 1.00 0.24 H new ATOM 652 N GLU A 70 0.150 6.500 -1.288 1.00 0.18 N ATOM 653 CA GLU A 70 0.599 7.329 -0.189 1.00 0.21 C ATOM 654 C GLU A 70 0.203 6.655 1.106 1.00 0.21 C ATOM 655 O GLU A 70 1.015 6.472 2.002 1.00 0.25 O ATOM 656 CB GLU A 70 -0.024 8.717 -0.255 1.00 0.28 C ATOM 657 CG GLU A 70 0.550 9.601 -1.343 1.00 0.39 C ATOM 658 CD GLU A 70 0.658 11.041 -0.902 1.00 0.67 C ATOM 659 OE1 GLU A 70 -0.393 11.709 -0.793 1.00 0.81 O ATOM 660 OE2 GLU A 70 1.788 11.516 -0.652 1.00 1.10 O ATOM 0 H GLU A 70 -0.591 6.910 -1.857 1.00 0.18 H new ATOM 0 HA GLU A 70 1.681 7.447 -0.248 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -1.098 8.615 -0.414 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.110 9.210 0.708 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.536 9.233 -1.626 1.00 0.39 H new ATOM 0 HG3 GLU A 70 -0.080 9.540 -2.230 1.00 0.39 H new ATOM 667 N LYS A 71 -1.059 6.272 1.180 1.00 0.23 N ATOM 668 CA LYS A 71 -1.586 5.597 2.345 1.00 0.28 C ATOM 669 C LYS A 71 -0.613 4.519 2.794 1.00 0.30 C ATOM 670 O LYS A 71 -0.275 4.396 3.976 1.00 0.41 O ATOM 671 CB LYS A 71 -2.918 4.959 1.972 1.00 0.32 C ATOM 672 CG LYS A 71 -4.131 5.756 2.382 1.00 0.52 C ATOM 673 CD LYS A 71 -4.075 7.165 1.849 1.00 0.42 C ATOM 674 CE LYS A 71 -5.403 7.567 1.229 1.00 0.56 C ATOM 675 NZ LYS A 71 -5.291 8.807 0.424 1.00 1.08 N ATOM 0 H LYS A 71 -1.742 6.421 0.437 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.726 6.309 3.158 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.945 4.810 0.893 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -2.975 3.972 2.432 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -5.032 5.263 2.016 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.201 5.780 3.469 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -3.824 7.853 2.656 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -3.283 7.244 1.104 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -5.767 6.757 0.597 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -6.141 7.713 2.018 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -6.187 8.979 -0.075 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -5.084 9.610 1.051 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -4.523 8.702 -0.270 1.00 1.08 H new ATOM 689 N ILE A 72 -0.170 3.741 1.830 1.00 0.23 N ATOM 690 CA ILE A 72 0.764 2.662 2.087 1.00 0.25 C ATOM 691 C ILE A 72 2.141 3.224 2.402 1.00 0.24 C ATOM 692 O ILE A 72 2.780 2.849 3.389 1.00 0.29 O ATOM 693 CB ILE A 72 0.847 1.726 0.870 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.560 1.366 0.405 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.642 0.475 1.200 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.610 0.218 -0.575 1.00 0.34 C ATOM 0 H ILE A 72 -0.444 3.836 0.852 1.00 0.23 H new ATOM 0 HA ILE A 72 0.408 2.093 2.946 1.00 0.25 H new ATOM 0 HB ILE A 72 1.366 2.243 0.063 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -1.165 1.113 1.276 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.015 2.243 -0.056 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.686 -0.170 0.323 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.653 0.754 1.496 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.158 -0.058 2.019 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.645 0.025 -0.856 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -0.034 0.473 -1.464 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -0.187 -0.674 -0.113 1.00 0.34 H new ATOM 703 N PHE A 73 2.570 4.155 1.576 1.00 0.22 N ATOM 704 CA PHE A 73 3.869 4.786 1.733 1.00 0.25 C ATOM 705 C PHE A 73 4.035 5.326 3.148 1.00 0.31 C ATOM 706 O PHE A 73 5.060 5.109 3.800 1.00 0.41 O ATOM 707 CB PHE A 73 4.011 5.922 0.718 1.00 0.28 C ATOM 708 CG PHE A 73 5.044 6.939 1.089 1.00 0.34 C ATOM 709 CD1 PHE A 73 4.736 7.966 1.963 1.00 0.54 C ATOM 710 CD2 PHE A 73 6.323 6.865 0.565 1.00 0.54 C ATOM 711 CE1 PHE A 73 5.686 8.901 2.314 1.00 0.66 C ATOM 712 CE2 PHE A 73 7.279 7.799 0.909 1.00 0.66 C ATOM 713 CZ PHE A 73 6.960 8.819 1.788 1.00 0.64 C ATOM 0 H PHE A 73 2.033 4.497 0.779 1.00 0.22 H new ATOM 0 HA PHE A 73 4.646 4.042 1.557 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.264 5.499 -0.254 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.048 6.420 0.607 1.00 0.28 H new ATOM 0 HD1 PHE A 73 3.740 8.036 2.375 1.00 0.54 H new ATOM 0 HD2 PHE A 73 6.575 6.069 -0.120 1.00 0.54 H new ATOM 0 HE1 PHE A 73 5.434 9.697 3.000 1.00 0.66 H new ATOM 0 HE2 PHE A 73 8.274 7.734 0.493 1.00 0.66 H new ATOM 0 HZ PHE A 73 7.706 9.550 2.062 1.00 0.64 H new ATOM 723 N TRP A 74 3.007 6.010 3.613 1.00 0.34 N ATOM 724 CA TRP A 74 2.991 6.614 4.936 1.00 0.45 C ATOM 725 C TRP A 74 3.092 5.569 6.035 1.00 0.48 C ATOM 726 O TRP A 74 3.344 5.897 7.197 1.00 0.64 O ATOM 727 CB TRP A 74 1.701 7.408 5.124 1.00 0.59 C ATOM 728 CG TRP A 74 1.752 8.792 4.562 1.00 0.71 C ATOM 729 CD1 TRP A 74 1.295 9.202 3.340 1.00 0.90 C ATOM 730 CD2 TRP A 74 2.272 9.956 5.209 1.00 0.88 C ATOM 731 NE1 TRP A 74 1.508 10.551 3.189 1.00 1.04 N ATOM 732 CE2 TRP A 74 2.105 11.036 4.324 1.00 1.04 C ATOM 733 CE3 TRP A 74 2.865 10.187 6.453 1.00 1.09 C ATOM 734 CZ2 TRP A 74 2.510 12.328 4.644 1.00 1.31 C ATOM 735 CZ3 TRP A 74 3.263 11.472 6.771 1.00 1.42 C ATOM 736 CH2 TRP A 74 3.085 12.526 5.872 1.00 1.50 C ATOM 0 H TRP A 74 2.151 6.165 3.080 1.00 0.34 H new ATOM 0 HA TRP A 74 3.857 7.272 5.008 1.00 0.45 H new ATOM 0 HB2 TRP A 74 0.881 6.866 4.653 1.00 0.59 H new ATOM 0 HB3 TRP A 74 1.475 7.467 6.189 1.00 0.59 H new ATOM 0 HD1 TRP A 74 0.835 8.561 2.603 1.00 0.90 H new ATOM 0 HE1 TRP A 74 1.262 11.102 2.367 1.00 1.04 H new ATOM 0 HE3 TRP A 74 3.010 9.377 7.153 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 2.376 13.145 3.950 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 3.719 11.664 7.731 1.00 1.42 H new ATOM 0 HH2 TRP A 74 3.407 13.518 6.151 1.00 1.50 H new ATOM 747 N SER A 75 2.879 4.316 5.680 1.00 0.52 N ATOM 748 CA SER A 75 2.927 3.247 6.662 1.00 0.67 C ATOM 749 C SER A 75 4.200 2.430 6.544 1.00 0.76 C ATOM 750 O SER A 75 4.762 1.978 7.542 1.00 1.22 O ATOM 751 CB SER A 75 1.706 2.351 6.495 1.00 0.84 C ATOM 752 OG SER A 75 0.553 3.126 6.205 1.00 1.00 O ATOM 0 H SER A 75 2.673 4.014 4.728 1.00 0.52 H new ATOM 0 HA SER A 75 2.922 3.696 7.655 1.00 0.67 H new ATOM 0 HB2 SER A 75 1.881 1.635 5.692 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.544 1.775 7.406 1.00 0.84 H new ATOM 0 HG SER A 75 0.568 3.394 5.262 1.00 1.00 H new ATOM 758 N LEU A 76 4.656 2.251 5.326 1.00 0.64 N ATOM 759 CA LEU A 76 5.838 1.475 5.065 1.00 0.84 C ATOM 760 C LEU A 76 7.110 2.079 5.615 1.00 1.07 C ATOM 761 O LEU A 76 7.534 1.819 6.743 1.00 1.45 O ATOM 762 CB LEU A 76 6.041 1.388 3.582 1.00 0.92 C ATOM 763 CG LEU A 76 5.582 0.130 2.906 1.00 0.74 C ATOM 764 CD1 LEU A 76 4.120 -0.147 3.203 1.00 1.19 C ATOM 765 CD2 LEU A 76 5.829 0.330 1.443 1.00 1.31 C ATOM 0 H LEU A 76 4.216 2.640 4.492 1.00 0.64 H new ATOM 0 HA LEU A 76 5.669 0.513 5.549 1.00 0.84 H new ATOM 0 HB2 LEU A 76 5.525 2.229 3.119 1.00 0.92 H new ATOM 0 HB3 LEU A 76 7.104 1.514 3.377 1.00 0.92 H new ATOM 0 HG LEU A 76 6.126 -0.741 3.271 1.00 0.74 H new ATOM 0 HD11 LEU A 76 3.814 -1.065 2.700 1.00 1.19 H new ATOM 0 HD12 LEU A 76 3.982 -0.259 4.278 1.00 1.19 H new ATOM 0 HD13 LEU A 76 3.512 0.683 2.844 1.00 1.19 H new ATOM 0 HD21 LEU A 76 5.513 -0.558 0.896 1.00 1.31 H new ATOM 0 HD22 LEU A 76 5.262 1.193 1.093 1.00 1.31 H new ATOM 0 HD23 LEU A 76 6.892 0.501 1.274 1.00 1.31 H new ATOM 773 N LYS A 77 7.687 2.918 4.775 1.00 1.10 N ATOM 774 CA LYS A 77 8.977 3.514 5.022 1.00 1.55 C ATOM 775 C LYS A 77 8.940 5.034 4.917 1.00 1.37 C ATOM 776 O LYS A 77 9.839 5.720 5.406 1.00 1.74 O ATOM 777 CB LYS A 77 9.932 2.916 3.980 1.00 2.28 C ATOM 778 CG LYS A 77 10.599 3.936 3.074 1.00 2.99 C ATOM 779 CD LYS A 77 9.613 4.524 2.079 1.00 3.04 C ATOM 780 CE LYS A 77 9.209 3.526 1.011 1.00 3.86 C ATOM 781 NZ LYS A 77 10.378 3.047 0.229 1.00 4.42 N ATOM 0 H LYS A 77 7.264 3.205 3.892 1.00 1.10 H new ATOM 0 HA LYS A 77 9.305 3.299 6.039 1.00 1.55 H new ATOM 0 HB2 LYS A 77 10.706 2.349 4.498 1.00 2.28 H new ATOM 0 HB3 LYS A 77 9.378 2.209 3.363 1.00 2.28 H new ATOM 0 HG2 LYS A 77 11.029 4.735 3.678 1.00 2.99 H new ATOM 0 HG3 LYS A 77 11.422 3.465 2.537 1.00 2.99 H new ATOM 0 HD2 LYS A 77 8.724 4.865 2.610 1.00 3.04 H new ATOM 0 HD3 LYS A 77 10.057 5.400 1.606 1.00 3.04 H new ATOM 0 HE2 LYS A 77 8.712 2.676 1.478 1.00 3.86 H new ATOM 0 HE3 LYS A 77 8.486 3.987 0.338 1.00 3.86 H new ATOM 0 HZ1 LYS A 77 10.201 3.195 -0.785 1.00 4.42 H new ATOM 0 HZ2 LYS A 77 11.227 3.577 0.513 1.00 4.42 H new ATOM 0 HZ3 LYS A 77 10.526 2.034 0.411 1.00 4.42 H new ATOM 795 N HIS A 78 7.892 5.554 4.298 1.00 1.66 N ATOM 796 CA HIS A 78 7.757 6.988 4.111 1.00 2.18 C ATOM 797 C HIS A 78 9.013 7.558 3.464 1.00 2.90 C ATOM 798 O HIS A 78 9.403 7.064 2.396 1.00 3.54 O ATOM 799 CB HIS A 78 7.506 7.696 5.434 1.00 2.51 C ATOM 800 CG HIS A 78 7.083 9.122 5.261 1.00 3.19 C ATOM 801 ND1 HIS A 78 7.900 10.090 4.722 1.00 3.85 N ATOM 802 CD2 HIS A 78 5.915 9.741 5.547 1.00 3.87 C ATOM 803 CE1 HIS A 78 7.258 11.239 4.683 1.00 4.66 C ATOM 804 NE2 HIS A 78 6.047 11.056 5.176 1.00 4.69 N ATOM 805 OXT HIS A 78 9.600 8.506 4.028 1.00 3.32 O ATOM 0 H HIS A 78 7.123 5.003 3.917 1.00 1.66 H new ATOM 0 HA HIS A 78 6.901 7.156 3.458 1.00 2.18 H new ATOM 0 HB2 HIS A 78 6.736 7.159 5.987 1.00 2.51 H new ATOM 0 HB3 HIS A 78 8.414 7.662 6.036 1.00 2.51 H new ATOM 0 HD1 HIS A 78 8.857 9.940 4.402 1.00 3.85 H new ATOM 0 HD2 HIS A 78 5.040 9.285 5.986 1.00 3.87 H new ATOM 0 HE1 HIS A 78 7.655 12.172 4.311 1.00 4.66 H new ATOM 0 HE2 HIS A 78 5.328 11.774 5.266 1.00 4.69 H new TER 814 HIS A 78