USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 456 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 22 ASN : amide:sc= 0.708 K(o=1.3,f=-3.5!) USER MOD Set 1.2: A 23 SER OG : rot -69:sc= 0.563 USER MOD Set 1.3: A 56 GLN : amide:sc= 0.00495 K(o=1.3,f=-7.8!) USER MOD Single : A 1 ARG N :NH3+ 179:sc= 1.32 (180deg=1.25) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.411 X(o=-0.41,f=0) USER MOD Single : A 6 HIS : no HD1:sc= -1.87 K(o=-1.9,f=-0.66) USER MOD Single : A 7 GLN : amide:sc= 1.12 K(o=1.1,f=-0.099) USER MOD Single : A 8 SER OG : rot 29:sc= 0.855 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.181 USER MOD Single : A 10 THR OG1 : rot -74:sc= 1.19 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0471 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0298 USER MOD Single : A 15 LYS NZ :NH3+ 171:sc=-0.00255 (180deg=-0.0662) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 150:sc= 1.09 (180deg=-0.491) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 33:sc= 1.25 USER MOD Single : A 32 HIS : no HD1:sc= -0.205 X(o=-0.2,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.001 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.0608 X(o=-0.061,f=-0.019) USER MOD Single : A 57 SER OG : rot 180:sc= -0.181 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 1.66 K(o=1.7,f=-10!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.394 4.823 11.789 1.00 0.83 N ATOM 2 CA ARG A 1 -2.904 5.553 10.608 1.00 0.64 C ATOM 3 C ARG A 1 -4.079 5.751 9.649 1.00 0.44 C ATOM 4 O ARG A 1 -5.047 5.008 9.772 1.00 0.56 O ATOM 5 CB ARG A 1 -1.761 4.739 9.970 1.00 0.86 C ATOM 6 CG ARG A 1 -1.005 5.430 8.833 1.00 1.62 C ATOM 7 CD ARG A 1 -0.138 6.568 9.365 1.00 0.86 C ATOM 8 NE ARG A 1 1.149 6.112 9.885 1.00 0.86 N ATOM 9 CZ ARG A 1 2.124 6.944 10.268 1.00 1.86 C ATOM 10 NH1 ARG A 1 1.898 8.258 10.380 1.00 2.64 N ATOM 11 NH2 ARG A 1 3.339 6.454 10.509 1.00 2.26 N ATOM 0 H1 ARG A 1 -2.606 4.662 12.449 1.00 0.83 H new ATOM 0 H2 ARG A 1 -4.132 5.383 12.261 1.00 0.83 H new ATOM 0 H3 ARG A 1 -3.790 3.908 11.492 1.00 0.83 H new ATOM 0 HA ARG A 1 -2.509 6.535 10.870 1.00 0.64 H new ATOM 0 HB2 ARG A 1 -1.046 4.479 10.751 1.00 0.86 H new ATOM 0 HB3 ARG A 1 -2.174 3.804 9.591 1.00 0.86 H new ATOM 0 HG2 ARG A 1 -0.380 4.704 8.313 1.00 1.62 H new ATOM 0 HG3 ARG A 1 -1.715 5.819 8.103 1.00 1.62 H new ATOM 0 HD2 ARG A 1 0.034 7.290 8.566 1.00 0.86 H new ATOM 0 HD3 ARG A 1 -0.678 7.090 10.155 1.00 0.86 H new ATOM 0 HE ARG A 1 1.312 5.108 9.960 1.00 0.86 H new ATOM 0 HH11 ARG A 1 0.974 8.636 10.172 1.00 2.64 H new ATOM 0 HH12 ARG A 1 2.650 8.882 10.673 1.00 2.64 H new ATOM 0 HH21 ARG A 1 3.517 5.455 10.401 1.00 2.26 H new ATOM 0 HH22 ARG A 1 4.091 7.077 10.802 1.00 2.26 H new ATOM 25 N ILE A 2 -4.038 6.730 8.740 1.00 0.37 N ATOM 26 CA ILE A 2 -5.027 6.897 7.679 1.00 0.42 C ATOM 27 C ILE A 2 -4.293 6.884 6.339 1.00 0.65 C ATOM 28 O ILE A 2 -3.296 7.584 6.165 1.00 0.90 O ATOM 29 CB ILE A 2 -5.839 8.187 7.883 1.00 0.64 C ATOM 30 CG1 ILE A 2 -6.450 8.206 9.298 1.00 0.82 C ATOM 31 CG2 ILE A 2 -6.933 8.316 6.811 1.00 0.85 C ATOM 32 CD1 ILE A 2 -7.409 9.373 9.546 1.00 1.47 C ATOM 0 H ILE A 2 -3.304 7.438 8.723 1.00 0.37 H new ATOM 0 HA ILE A 2 -5.747 6.079 7.699 1.00 0.42 H new ATOM 0 HB ILE A 2 -5.171 9.042 7.782 1.00 0.64 H new ATOM 0 HG12 ILE A 2 -6.982 7.270 9.465 1.00 0.82 H new ATOM 0 HG13 ILE A 2 -5.644 8.250 10.030 1.00 0.82 H new ATOM 0 HG21 ILE A 2 -7.495 9.235 6.974 1.00 0.85 H new ATOM 0 HG22 ILE A 2 -6.473 8.342 5.823 1.00 0.85 H new ATOM 0 HG23 ILE A 2 -7.607 7.462 6.875 1.00 0.85 H new ATOM 0 HD11 ILE A 2 -7.796 9.316 10.563 1.00 1.47 H new ATOM 0 HD12 ILE A 2 -6.878 10.315 9.413 1.00 1.47 H new ATOM 0 HD13 ILE A 2 -8.237 9.320 8.839 1.00 1.47 H new ATOM 44 N CYS A 3 -4.764 6.070 5.393 1.00 0.63 N ATOM 45 CA CYS A 3 -4.024 5.762 4.175 1.00 0.70 C ATOM 46 C CYS A 3 -4.966 5.499 3.014 1.00 0.50 C ATOM 47 O CYS A 3 -6.166 5.300 3.203 1.00 0.55 O ATOM 48 CB CYS A 3 -3.103 4.564 4.415 1.00 0.88 C ATOM 49 SG CYS A 3 -1.539 5.007 5.196 1.00 1.62 S ATOM 0 H CYS A 3 -5.671 5.607 5.453 1.00 0.63 H new ATOM 0 HA CYS A 3 -3.414 6.626 3.911 1.00 0.70 H new ATOM 0 HB2 CYS A 3 -3.620 3.837 5.042 1.00 0.88 H new ATOM 0 HB3 CYS A 3 -2.899 4.075 3.462 1.00 0.88 H new ATOM 54 N TYR A 4 -4.413 5.536 1.801 1.00 0.45 N ATOM 55 CA TYR A 4 -5.152 5.348 0.570 1.00 0.46 C ATOM 56 C TYR A 4 -5.461 3.867 0.372 1.00 0.49 C ATOM 57 O TYR A 4 -4.635 3.012 0.701 1.00 0.50 O ATOM 58 CB TYR A 4 -4.353 5.923 -0.599 1.00 0.56 C ATOM 59 CG TYR A 4 -4.264 7.439 -0.616 1.00 0.52 C ATOM 60 CD1 TYR A 4 -5.405 8.215 -0.902 1.00 1.60 C ATOM 61 CD2 TYR A 4 -3.026 8.076 -0.402 1.00 1.89 C ATOM 62 CE1 TYR A 4 -5.306 9.616 -0.975 1.00 1.62 C ATOM 63 CE2 TYR A 4 -2.921 9.467 -0.553 1.00 1.98 C ATOM 64 CZ TYR A 4 -4.065 10.245 -0.794 1.00 0.81 C ATOM 65 OH TYR A 4 -3.964 11.600 -0.881 1.00 1.06 O ATOM 0 H TYR A 4 -3.417 5.702 1.653 1.00 0.45 H new ATOM 0 HA TYR A 4 -6.102 5.879 0.621 1.00 0.46 H new ATOM 0 HB2 TYR A 4 -3.344 5.513 -0.569 1.00 0.56 H new ATOM 0 HB3 TYR A 4 -4.806 5.588 -1.532 1.00 0.56 H new ATOM 0 HD1 TYR A 4 -6.357 7.733 -1.065 1.00 1.60 H new ATOM 0 HD2 TYR A 4 -2.160 7.495 -0.122 1.00 1.89 H new ATOM 0 HE1 TYR A 4 -6.187 10.209 -1.171 1.00 1.62 H new ATOM 0 HE2 TYR A 4 -1.954 9.943 -0.483 1.00 1.98 H new ATOM 0 HH TYR A 4 -3.034 11.869 -0.728 1.00 1.06 H new ATOM 75 N ASN A 5 -6.652 3.575 -0.169 1.00 0.56 N ATOM 76 CA ASN A 5 -7.117 2.208 -0.427 1.00 0.63 C ATOM 77 C ASN A 5 -7.746 2.092 -1.823 1.00 0.69 C ATOM 78 O ASN A 5 -8.340 1.071 -2.145 1.00 0.90 O ATOM 79 CB ASN A 5 -8.108 1.758 0.660 1.00 0.75 C ATOM 80 CG ASN A 5 -9.447 2.492 0.614 1.00 0.93 C ATOM 81 OD1 ASN A 5 -10.489 1.912 0.337 1.00 1.80 O ATOM 82 ND2 ASN A 5 -9.446 3.785 0.921 1.00 1.97 N ATOM 0 H ASN A 5 -7.326 4.290 -0.442 1.00 0.56 H new ATOM 0 HA ASN A 5 -6.252 1.546 -0.396 1.00 0.63 H new ATOM 0 HB2 ASN A 5 -8.287 0.688 0.555 1.00 0.75 H new ATOM 0 HB3 ASN A 5 -7.654 1.911 1.639 1.00 0.75 H new ATOM 0 HD21 ASN A 5 -10.322 4.308 0.928 1.00 1.97 H new ATOM 0 HD22 ASN A 5 -8.570 4.254 1.150 1.00 1.97 H new ATOM 89 N HIS A 6 -7.630 3.135 -2.657 1.00 0.79 N ATOM 90 CA HIS A 6 -8.113 3.093 -4.037 1.00 0.81 C ATOM 91 C HIS A 6 -7.275 2.125 -4.869 1.00 0.81 C ATOM 92 O HIS A 6 -6.129 1.840 -4.524 1.00 0.99 O ATOM 93 CB HIS A 6 -8.157 4.500 -4.655 1.00 0.84 C ATOM 94 CG HIS A 6 -6.874 5.306 -4.647 1.00 0.84 C ATOM 95 ND1 HIS A 6 -6.091 5.644 -5.742 1.00 1.66 N ATOM 96 CD2 HIS A 6 -6.398 5.998 -3.569 1.00 1.36 C ATOM 97 CE1 HIS A 6 -5.122 6.489 -5.309 1.00 1.31 C ATOM 98 NE2 HIS A 6 -5.289 6.701 -3.994 1.00 0.97 N ATOM 0 H HIS A 6 -7.202 4.023 -2.393 1.00 0.79 H new ATOM 0 HA HIS A 6 -9.137 2.720 -4.033 1.00 0.81 H new ATOM 0 HB2 HIS A 6 -8.487 4.403 -5.689 1.00 0.84 H new ATOM 0 HB3 HIS A 6 -8.919 5.075 -4.129 1.00 0.84 H new ATOM 0 HD2 HIS A 6 -6.812 5.995 -2.572 1.00 1.36 H new ATOM 0 HE1 HIS A 6 -4.344 6.920 -5.922 1.00 1.31 H new ATOM 0 HE2 HIS A 6 -4.694 7.285 -3.406 1.00 0.97 H new ATOM 107 N GLN A 7 -7.818 1.648 -5.984 1.00 0.75 N ATOM 108 CA GLN A 7 -7.131 0.710 -6.854 1.00 0.73 C ATOM 109 C GLN A 7 -6.500 1.510 -7.996 1.00 0.72 C ATOM 110 O GLN A 7 -6.257 2.717 -7.873 1.00 1.18 O ATOM 111 CB GLN A 7 -8.155 -0.356 -7.286 1.00 1.08 C ATOM 112 CG GLN A 7 -7.546 -1.692 -7.745 1.00 1.54 C ATOM 113 CD GLN A 7 -8.518 -2.845 -7.500 1.00 1.92 C ATOM 114 OE1 GLN A 7 -9.469 -3.026 -8.256 1.00 2.57 O ATOM 115 NE2 GLN A 7 -8.306 -3.618 -6.444 1.00 2.61 N ATOM 0 H GLN A 7 -8.751 1.904 -6.308 1.00 0.75 H new ATOM 0 HA GLN A 7 -6.314 0.173 -6.372 1.00 0.73 H new ATOM 0 HB2 GLN A 7 -8.830 -0.549 -6.452 1.00 1.08 H new ATOM 0 HB3 GLN A 7 -8.759 0.049 -8.098 1.00 1.08 H new ATOM 0 HG2 GLN A 7 -7.298 -1.639 -8.805 1.00 1.54 H new ATOM 0 HG3 GLN A 7 -6.615 -1.875 -7.209 1.00 1.54 H new ATOM 0 HE21 GLN A 7 -7.507 -3.442 -5.835 1.00 2.61 H new ATOM 0 HE22 GLN A 7 -8.942 -4.389 -6.240 1.00 2.61 H new ATOM 124 N SER A 8 -6.209 0.859 -9.112 1.00 0.78 N ATOM 125 CA SER A 8 -5.899 1.528 -10.362 1.00 1.02 C ATOM 126 C SER A 8 -7.019 2.497 -10.734 1.00 1.69 C ATOM 127 O SER A 8 -8.184 2.165 -10.535 1.00 2.28 O ATOM 128 CB SER A 8 -5.753 0.466 -11.452 1.00 1.13 C ATOM 129 OG SER A 8 -4.698 -0.411 -11.111 1.00 1.63 O ATOM 0 H SER A 8 -6.182 -0.159 -9.174 1.00 0.78 H new ATOM 0 HA SER A 8 -4.973 2.094 -10.258 1.00 1.02 H new ATOM 0 HB2 SER A 8 -6.684 -0.091 -11.560 1.00 1.13 H new ATOM 0 HB3 SER A 8 -5.551 0.940 -12.413 1.00 1.13 H new ATOM 0 HG SER A 8 -4.615 -0.459 -10.136 1.00 1.63 H new ATOM 135 N THR A 9 -6.648 3.680 -11.242 1.00 2.27 N ATOM 136 CA THR A 9 -7.520 4.612 -11.962 1.00 3.11 C ATOM 137 C THR A 9 -8.908 4.794 -11.323 1.00 2.07 C ATOM 138 O THR A 9 -9.903 4.952 -12.025 1.00 2.44 O ATOM 139 CB THR A 9 -7.582 4.195 -13.446 1.00 4.49 C ATOM 140 OG1 THR A 9 -7.770 2.796 -13.564 1.00 4.57 O ATOM 141 CG2 THR A 9 -6.268 4.539 -14.161 1.00 6.24 C ATOM 0 H THR A 9 -5.692 4.026 -11.158 1.00 2.27 H new ATOM 0 HA THR A 9 -7.082 5.607 -11.892 1.00 3.11 H new ATOM 0 HB THR A 9 -8.416 4.734 -13.897 1.00 4.49 H new ATOM 0 HG1 THR A 9 -7.809 2.550 -14.512 1.00 4.57 H new ATOM 0 HG21 THR A 9 -6.333 4.237 -15.206 1.00 6.24 H new ATOM 0 HG22 THR A 9 -6.093 5.613 -14.104 1.00 6.24 H new ATOM 0 HG23 THR A 9 -5.444 4.011 -13.681 1.00 6.24 H new ATOM 149 N THR A 10 -8.968 4.813 -9.989 1.00 1.67 N ATOM 150 CA THR A 10 -10.215 4.917 -9.241 1.00 1.80 C ATOM 151 C THR A 10 -10.154 6.046 -8.211 1.00 1.55 C ATOM 152 O THR A 10 -9.071 6.455 -7.787 1.00 1.47 O ATOM 153 CB THR A 10 -10.549 3.562 -8.592 1.00 2.98 C ATOM 154 OG1 THR A 10 -9.374 2.927 -8.122 1.00 3.59 O ATOM 155 CG2 THR A 10 -11.233 2.640 -9.610 1.00 3.18 C ATOM 0 H THR A 10 -8.141 4.756 -9.395 1.00 1.67 H new ATOM 0 HA THR A 10 -11.020 5.170 -9.931 1.00 1.80 H new ATOM 0 HB THR A 10 -11.219 3.750 -7.753 1.00 2.98 H new ATOM 0 HG1 THR A 10 -8.866 2.574 -8.882 1.00 3.59 H new ATOM 0 HG21 THR A 10 -11.464 1.685 -9.138 1.00 3.18 H new ATOM 0 HG22 THR A 10 -12.155 3.104 -9.959 1.00 3.18 H new ATOM 0 HG23 THR A 10 -10.567 2.475 -10.457 1.00 3.18 H new ATOM 163 N ARG A 11 -11.347 6.538 -7.843 1.00 1.64 N ATOM 164 CA ARG A 11 -11.624 7.575 -6.853 1.00 1.66 C ATOM 165 C ARG A 11 -10.615 7.509 -5.703 1.00 1.50 C ATOM 166 O ARG A 11 -10.450 6.451 -5.104 1.00 1.71 O ATOM 167 CB ARG A 11 -13.062 7.357 -6.340 1.00 2.22 C ATOM 168 CG ARG A 11 -13.703 8.568 -5.645 1.00 2.33 C ATOM 169 CD ARG A 11 -14.118 9.650 -6.655 1.00 2.22 C ATOM 170 NE ARG A 11 -15.040 10.636 -6.063 1.00 3.28 N ATOM 171 CZ ARG A 11 -16.368 10.475 -5.914 1.00 4.43 C ATOM 172 NH1 ARG A 11 -16.943 9.313 -6.243 1.00 5.05 N ATOM 173 NH2 ARG A 11 -17.116 11.477 -5.435 1.00 5.63 N ATOM 0 H ARG A 11 -12.207 6.189 -8.267 1.00 1.64 H new ATOM 0 HA ARG A 11 -11.531 8.564 -7.301 1.00 1.66 H new ATOM 0 HB2 ARG A 11 -13.690 7.068 -7.182 1.00 2.22 H new ATOM 0 HB3 ARG A 11 -13.058 6.519 -5.643 1.00 2.22 H new ATOM 0 HG2 ARG A 11 -14.577 8.243 -5.080 1.00 2.33 H new ATOM 0 HG3 ARG A 11 -12.999 8.990 -4.928 1.00 2.33 H new ATOM 0 HD2 ARG A 11 -13.229 10.161 -7.024 1.00 2.22 H new ATOM 0 HD3 ARG A 11 -14.595 9.179 -7.515 1.00 2.22 H new ATOM 0 HE ARG A 11 -14.637 11.515 -5.739 1.00 3.28 H new ATOM 0 HH11 ARG A 11 -16.375 8.548 -6.607 1.00 5.05 H new ATOM 0 HH12 ARG A 11 -17.949 9.192 -6.130 1.00 5.05 H new ATOM 0 HH21 ARG A 11 -16.680 12.364 -5.183 1.00 5.63 H new ATOM 0 HH22 ARG A 11 -18.122 11.354 -5.323 1.00 5.63 H new ATOM 187 N ALA A 12 -9.919 8.613 -5.412 1.00 1.37 N ATOM 188 CA ALA A 12 -8.749 8.619 -4.539 1.00 1.43 C ATOM 189 C ALA A 12 -9.107 8.478 -3.050 1.00 1.62 C ATOM 190 O ALA A 12 -8.843 9.378 -2.258 1.00 2.80 O ATOM 191 CB ALA A 12 -7.941 9.892 -4.808 1.00 1.59 C ATOM 0 H ALA A 12 -10.157 9.534 -5.781 1.00 1.37 H new ATOM 0 HA ALA A 12 -8.145 7.742 -4.771 1.00 1.43 H new ATOM 0 HB1 ALA A 12 -7.063 9.909 -4.162 1.00 1.59 H new ATOM 0 HB2 ALA A 12 -7.624 9.908 -5.851 1.00 1.59 H new ATOM 0 HB3 ALA A 12 -8.560 10.766 -4.603 1.00 1.59 H new ATOM 197 N THR A 13 -9.686 7.345 -2.653 1.00 0.86 N ATOM 198 CA THR A 13 -10.264 7.163 -1.336 1.00 0.84 C ATOM 199 C THR A 13 -9.211 6.773 -0.303 1.00 0.69 C ATOM 200 O THR A 13 -8.315 5.966 -0.579 1.00 0.67 O ATOM 201 CB THR A 13 -11.344 6.081 -1.420 1.00 0.99 C ATOM 202 OG1 THR A 13 -10.825 4.951 -2.096 1.00 1.03 O ATOM 203 CG2 THR A 13 -12.570 6.587 -2.188 1.00 1.26 C ATOM 0 H THR A 13 -9.764 6.522 -3.250 1.00 0.86 H new ATOM 0 HA THR A 13 -10.698 8.109 -1.012 1.00 0.84 H new ATOM 0 HB THR A 13 -11.643 5.819 -0.405 1.00 0.99 H new ATOM 0 HG1 THR A 13 -11.514 4.257 -2.149 1.00 1.03 H new ATOM 0 HG21 THR A 13 -13.322 5.799 -2.233 1.00 1.26 H new ATOM 0 HG22 THR A 13 -12.985 7.456 -1.678 1.00 1.26 H new ATOM 0 HG23 THR A 13 -12.276 6.866 -3.200 1.00 1.26 H new ATOM 211 N THR A 14 -9.383 7.305 0.908 1.00 0.81 N ATOM 212 CA THR A 14 -8.645 6.952 2.102 1.00 0.71 C ATOM 213 C THR A 14 -9.535 6.133 3.035 1.00 0.74 C ATOM 214 O THR A 14 -10.760 6.202 2.951 1.00 0.91 O ATOM 215 CB THR A 14 -8.176 8.237 2.796 1.00 0.84 C ATOM 216 OG1 THR A 14 -9.239 9.171 2.815 1.00 1.04 O ATOM 217 CG2 THR A 14 -6.995 8.862 2.053 1.00 0.91 C ATOM 0 H THR A 14 -10.079 8.030 1.082 1.00 0.81 H new ATOM 0 HA THR A 14 -7.776 6.349 1.839 1.00 0.71 H new ATOM 0 HB THR A 14 -7.864 7.984 3.809 1.00 0.84 H new ATOM 0 HG1 THR A 14 -8.944 9.993 3.259 1.00 1.04 H new ATOM 0 HG21 THR A 14 -6.682 9.771 2.566 1.00 0.91 H new ATOM 0 HG22 THR A 14 -6.165 8.156 2.029 1.00 0.91 H new ATOM 0 HG23 THR A 14 -7.294 9.105 1.033 1.00 0.91 H new ATOM 225 N LYS A 15 -8.916 5.348 3.918 1.00 0.65 N ATOM 226 CA LYS A 15 -9.552 4.727 5.066 1.00 0.73 C ATOM 227 C LYS A 15 -8.530 4.716 6.203 1.00 0.63 C ATOM 228 O LYS A 15 -7.356 5.022 5.983 1.00 0.55 O ATOM 229 CB LYS A 15 -10.012 3.300 4.730 1.00 0.86 C ATOM 230 CG LYS A 15 -11.313 3.285 3.914 1.00 1.84 C ATOM 231 CD LYS A 15 -11.834 1.861 3.661 1.00 2.26 C ATOM 232 CE LYS A 15 -12.395 1.154 4.907 1.00 2.94 C ATOM 233 NZ LYS A 15 -13.569 1.848 5.479 1.00 4.06 N ATOM 0 H LYS A 15 -7.924 5.123 3.845 1.00 0.65 H new ATOM 0 HA LYS A 15 -10.441 5.286 5.358 1.00 0.73 H new ATOM 0 HB2 LYS A 15 -9.228 2.790 4.170 1.00 0.86 H new ATOM 0 HB3 LYS A 15 -10.159 2.741 5.654 1.00 0.86 H new ATOM 0 HG2 LYS A 15 -12.075 3.859 4.441 1.00 1.84 H new ATOM 0 HG3 LYS A 15 -11.144 3.782 2.958 1.00 1.84 H new ATOM 0 HD2 LYS A 15 -12.614 1.903 2.901 1.00 2.26 H new ATOM 0 HD3 LYS A 15 -11.023 1.259 3.252 1.00 2.26 H new ATOM 0 HE2 LYS A 15 -12.674 0.133 4.645 1.00 2.94 H new ATOM 0 HE3 LYS A 15 -11.614 1.087 5.664 1.00 2.94 H new ATOM 0 HZ1 LYS A 15 -13.998 1.254 6.217 1.00 4.06 H new ATOM 0 HZ2 LYS A 15 -13.269 2.753 5.894 1.00 4.06 H new ATOM 0 HZ3 LYS A 15 -14.267 2.025 4.729 1.00 4.06 H new ATOM 247 N SER A 16 -8.982 4.368 7.411 1.00 0.67 N ATOM 248 CA SER A 16 -8.081 4.115 8.523 1.00 0.52 C ATOM 249 C SER A 16 -7.258 2.848 8.246 1.00 0.54 C ATOM 250 O SER A 16 -7.589 2.065 7.354 1.00 0.86 O ATOM 251 CB SER A 16 -8.864 4.016 9.837 1.00 0.63 C ATOM 252 OG SER A 16 -7.974 4.097 10.934 1.00 0.68 O ATOM 0 H SER A 16 -9.970 4.257 7.637 1.00 0.67 H new ATOM 0 HA SER A 16 -7.387 4.949 8.626 1.00 0.52 H new ATOM 0 HB2 SER A 16 -9.599 4.819 9.894 1.00 0.63 H new ATOM 0 HB3 SER A 16 -9.415 3.076 9.873 1.00 0.63 H new ATOM 0 HG SER A 16 -8.480 4.035 11.771 1.00 0.68 H new ATOM 258 N CYS A 17 -6.187 2.680 9.012 1.00 0.45 N ATOM 259 CA CYS A 17 -5.198 1.618 8.926 1.00 0.82 C ATOM 260 C CYS A 17 -4.608 1.469 10.323 1.00 0.67 C ATOM 261 O CYS A 17 -3.996 2.413 10.824 1.00 0.87 O ATOM 262 CB CYS A 17 -4.112 2.028 7.929 1.00 1.31 C ATOM 263 SG CYS A 17 -2.525 1.162 8.077 1.00 2.55 S ATOM 0 H CYS A 17 -5.973 3.333 9.766 1.00 0.45 H new ATOM 0 HA CYS A 17 -5.633 0.678 8.587 1.00 0.82 H new ATOM 0 HB2 CYS A 17 -4.495 1.872 6.921 1.00 1.31 H new ATOM 0 HB3 CYS A 17 -3.931 3.097 8.039 1.00 1.31 H new ATOM 268 N GLU A 20 -4.861 0.352 10.995 1.00 0.66 N ATOM 269 CA GLU A 20 -4.393 0.109 12.342 1.00 0.68 C ATOM 270 C GLU A 20 -2.860 0.136 12.423 1.00 0.53 C ATOM 271 O GLU A 20 -2.325 0.811 13.304 1.00 0.61 O ATOM 272 CB GLU A 20 -5.058 -1.150 12.924 1.00 0.99 C ATOM 273 CG GLU A 20 -5.403 -2.276 11.933 1.00 1.53 C ATOM 274 CD GLU A 20 -6.784 -2.095 11.311 1.00 3.06 C ATOM 275 OE1 GLU A 20 -6.857 -1.319 10.332 1.00 4.28 O ATOM 276 OE2 GLU A 20 -7.742 -2.687 11.849 1.00 3.62 O ATOM 0 H GLU A 20 -5.406 -0.418 10.608 1.00 0.66 H new ATOM 0 HA GLU A 20 -4.707 0.928 12.989 1.00 0.68 H new ATOM 0 HB2 GLU A 20 -4.397 -1.561 13.688 1.00 0.99 H new ATOM 0 HB3 GLU A 20 -5.977 -0.847 13.427 1.00 0.99 H new ATOM 0 HG2 GLU A 20 -4.652 -2.305 11.143 1.00 1.53 H new ATOM 0 HG3 GLU A 20 -5.362 -3.236 12.448 1.00 1.53 H new ATOM 283 N GLU A 21 -2.145 -0.529 11.507 1.00 0.44 N ATOM 284 CA GLU A 21 -0.691 -0.444 11.440 1.00 0.37 C ATOM 285 C GLU A 21 -0.193 1.001 11.318 1.00 0.37 C ATOM 286 O GLU A 21 -0.912 1.924 10.940 1.00 0.46 O ATOM 287 CB GLU A 21 -0.129 -1.265 10.265 1.00 0.41 C ATOM 288 CG GLU A 21 -0.168 -2.786 10.477 1.00 0.73 C ATOM 289 CD GLU A 21 -1.558 -3.402 10.397 1.00 2.29 C ATOM 290 OE1 GLU A 21 -2.481 -2.678 9.967 1.00 3.67 O ATOM 291 OE2 GLU A 21 -1.661 -4.592 10.758 1.00 3.12 O ATOM 0 H GLU A 21 -2.559 -1.135 10.799 1.00 0.44 H new ATOM 0 HA GLU A 21 -0.328 -0.858 12.381 1.00 0.37 H new ATOM 0 HB2 GLU A 21 -0.693 -1.021 9.365 1.00 0.41 H new ATOM 0 HB3 GLU A 21 0.903 -0.962 10.086 1.00 0.41 H new ATOM 0 HG2 GLU A 21 0.469 -3.260 9.730 1.00 0.73 H new ATOM 0 HG3 GLU A 21 0.261 -3.015 11.453 1.00 0.73 H new ATOM 298 N ASN A 22 1.094 1.180 11.614 1.00 0.41 N ATOM 299 CA ASN A 22 1.803 2.442 11.473 1.00 0.49 C ATOM 300 C ASN A 22 2.263 2.677 10.032 1.00 0.43 C ATOM 301 O ASN A 22 2.506 3.822 9.651 1.00 0.50 O ATOM 302 CB ASN A 22 3.029 2.434 12.392 1.00 0.73 C ATOM 303 CG ASN A 22 4.100 1.472 11.872 1.00 2.24 C ATOM 304 OD1 ASN A 22 3.815 0.322 11.544 1.00 3.80 O ATOM 305 ND2 ASN A 22 5.330 1.950 11.736 1.00 2.50 N ATOM 0 H ASN A 22 1.685 0.427 11.968 1.00 0.41 H new ATOM 0 HA ASN A 22 1.119 3.245 11.746 1.00 0.49 H new ATOM 0 HB2 ASN A 22 3.442 3.440 12.461 1.00 0.73 H new ATOM 0 HB3 ASN A 22 2.731 2.142 13.399 1.00 0.73 H new ATOM 0 HD21 ASN A 22 6.067 1.359 11.351 1.00 2.50 H new ATOM 0 HD22 ASN A 22 5.539 2.908 12.016 1.00 2.50 H new ATOM 312 N SER A 23 2.447 1.599 9.269 1.00 0.39 N ATOM 313 CA SER A 23 2.973 1.586 7.917 1.00 0.42 C ATOM 314 C SER A 23 1.829 1.394 6.927 1.00 0.42 C ATOM 315 O SER A 23 0.719 1.029 7.315 1.00 0.44 O ATOM 316 CB SER A 23 4.013 0.462 7.808 1.00 0.53 C ATOM 317 OG SER A 23 3.751 -0.574 8.747 1.00 1.01 O ATOM 0 H SER A 23 2.218 0.663 9.603 1.00 0.39 H new ATOM 0 HA SER A 23 3.458 2.533 7.681 1.00 0.42 H new ATOM 0 HB2 SER A 23 4.005 0.052 6.798 1.00 0.53 H new ATOM 0 HB3 SER A 23 5.010 0.868 7.979 1.00 0.53 H new ATOM 0 HG SER A 23 3.929 -0.247 9.653 1.00 1.01 H new ATOM 323 N CYS A 24 2.107 1.648 5.647 1.00 0.45 N ATOM 324 CA CYS A 24 1.179 1.445 4.541 1.00 0.45 C ATOM 325 C CYS A 24 1.978 1.045 3.305 1.00 0.36 C ATOM 326 O CYS A 24 3.176 1.319 3.247 1.00 0.39 O ATOM 327 CB CYS A 24 0.343 2.709 4.296 1.00 0.61 C ATOM 328 SG CYS A 24 -0.723 3.171 5.683 1.00 1.09 S ATOM 0 H CYS A 24 3.011 2.011 5.346 1.00 0.45 H new ATOM 0 HA CYS A 24 0.477 0.647 4.782 1.00 0.45 H new ATOM 0 HB2 CYS A 24 1.015 3.539 4.076 1.00 0.61 H new ATOM 0 HB3 CYS A 24 -0.276 2.557 3.412 1.00 0.61 H new ATOM 333 N TYR A 25 1.330 0.404 2.324 1.00 0.37 N ATOM 334 CA TYR A 25 1.959 -0.097 1.111 1.00 0.36 C ATOM 335 C TYR A 25 1.195 0.254 -0.162 1.00 0.32 C ATOM 336 O TYR A 25 -0.006 0.551 -0.163 1.00 0.34 O ATOM 337 CB TYR A 25 2.206 -1.614 1.181 1.00 0.43 C ATOM 338 CG TYR A 25 0.997 -2.482 0.873 1.00 0.44 C ATOM 339 CD1 TYR A 25 0.658 -2.824 -0.451 1.00 1.77 C ATOM 340 CD2 TYR A 25 0.219 -2.970 1.929 1.00 1.72 C ATOM 341 CE1 TYR A 25 -0.512 -3.561 -0.714 1.00 1.80 C ATOM 342 CE2 TYR A 25 -0.882 -3.805 1.674 1.00 1.77 C ATOM 343 CZ TYR A 25 -1.275 -4.062 0.352 1.00 0.66 C ATOM 344 OH TYR A 25 -2.436 -4.735 0.113 1.00 0.89 O ATOM 0 H TYR A 25 0.328 0.218 2.360 1.00 0.37 H new ATOM 0 HA TYR A 25 2.920 0.415 1.056 1.00 0.36 H new ATOM 0 HB2 TYR A 25 3.003 -1.869 0.483 1.00 0.43 H new ATOM 0 HB3 TYR A 25 2.566 -1.862 2.180 1.00 0.43 H new ATOM 0 HD1 TYR A 25 1.298 -2.520 -1.266 1.00 1.77 H new ATOM 0 HD2 TYR A 25 0.466 -2.703 2.946 1.00 1.72 H new ATOM 0 HE1 TYR A 25 -0.822 -3.740 -1.733 1.00 1.80 H new ATOM 0 HE2 TYR A 25 -1.425 -4.249 2.495 1.00 1.77 H new ATOM 0 HH TYR A 25 -2.835 -5.012 0.964 1.00 0.89 H new ATOM 354 N LYS A 26 1.952 0.163 -1.256 1.00 0.32 N ATOM 355 CA LYS A 26 1.540 0.314 -2.633 1.00 0.32 C ATOM 356 C LYS A 26 2.150 -0.877 -3.380 1.00 0.31 C ATOM 357 O LYS A 26 3.347 -1.127 -3.245 1.00 0.40 O ATOM 358 CB LYS A 26 2.075 1.672 -3.132 1.00 0.52 C ATOM 359 CG LYS A 26 0.944 2.587 -3.619 1.00 1.51 C ATOM 360 CD LYS A 26 0.541 2.229 -5.058 1.00 1.89 C ATOM 361 CE LYS A 26 1.482 2.910 -6.065 1.00 1.31 C ATOM 362 NZ LYS A 26 1.123 4.327 -6.264 1.00 2.10 N ATOM 0 H LYS A 26 2.950 -0.035 -1.185 1.00 0.32 H new ATOM 0 HA LYS A 26 0.460 0.315 -2.782 1.00 0.32 H new ATOM 0 HB2 LYS A 26 2.620 2.165 -2.328 1.00 0.52 H new ATOM 0 HB3 LYS A 26 2.784 1.507 -3.943 1.00 0.52 H new ATOM 0 HG2 LYS A 26 0.082 2.491 -2.959 1.00 1.51 H new ATOM 0 HG3 LYS A 26 1.266 3.628 -3.574 1.00 1.51 H new ATOM 0 HD2 LYS A 26 0.575 1.148 -5.193 1.00 1.89 H new ATOM 0 HD3 LYS A 26 -0.487 2.541 -5.243 1.00 1.89 H new ATOM 0 HE2 LYS A 26 2.510 2.840 -5.709 1.00 1.31 H new ATOM 0 HE3 LYS A 26 1.438 2.385 -7.019 1.00 1.31 H new ATOM 0 HZ1 LYS A 26 1.977 4.872 -6.497 1.00 2.10 H new ATOM 0 HZ2 LYS A 26 0.439 4.406 -7.043 1.00 2.10 H new ATOM 0 HZ3 LYS A 26 0.699 4.704 -5.392 1.00 2.10 H new ATOM 376 N LYS A 27 1.333 -1.637 -4.113 1.00 0.35 N ATOM 377 CA LYS A 27 1.703 -2.863 -4.813 1.00 0.37 C ATOM 378 C LYS A 27 1.318 -2.668 -6.276 1.00 0.34 C ATOM 379 O LYS A 27 0.328 -1.993 -6.551 1.00 0.45 O ATOM 380 CB LYS A 27 0.947 -4.027 -4.154 1.00 0.57 C ATOM 381 CG LYS A 27 1.044 -5.367 -4.898 1.00 1.30 C ATOM 382 CD LYS A 27 -0.006 -6.336 -4.329 1.00 1.48 C ATOM 383 CE LYS A 27 -0.066 -7.644 -5.133 1.00 2.54 C ATOM 384 NZ LYS A 27 -1.350 -8.352 -4.943 1.00 3.41 N ATOM 0 H LYS A 27 0.349 -1.400 -4.239 1.00 0.35 H new ATOM 0 HA LYS A 27 2.768 -3.087 -4.759 1.00 0.37 H new ATOM 0 HB2 LYS A 27 1.329 -4.162 -3.142 1.00 0.57 H new ATOM 0 HB3 LYS A 27 -0.104 -3.753 -4.064 1.00 0.57 H new ATOM 0 HG2 LYS A 27 0.878 -5.217 -5.965 1.00 1.30 H new ATOM 0 HG3 LYS A 27 2.043 -5.788 -4.786 1.00 1.30 H new ATOM 0 HD2 LYS A 27 0.230 -6.559 -3.289 1.00 1.48 H new ATOM 0 HD3 LYS A 27 -0.985 -5.858 -4.338 1.00 1.48 H new ATOM 0 HE2 LYS A 27 0.075 -7.426 -6.192 1.00 2.54 H new ATOM 0 HE3 LYS A 27 0.755 -8.294 -4.830 1.00 2.54 H new ATOM 0 HZ1 LYS A 27 -1.349 -9.229 -5.502 1.00 3.41 H new ATOM 0 HZ2 LYS A 27 -1.473 -8.584 -3.937 1.00 3.41 H new ATOM 0 HZ3 LYS A 27 -2.132 -7.742 -5.256 1.00 3.41 H new ATOM 398 N TYR A 28 2.095 -3.194 -7.227 1.00 0.36 N ATOM 399 CA TYR A 28 1.879 -2.865 -8.618 1.00 0.38 C ATOM 400 C TYR A 28 2.477 -3.922 -9.543 1.00 0.43 C ATOM 401 O TYR A 28 3.557 -4.436 -9.260 1.00 0.52 O ATOM 402 CB TYR A 28 2.470 -1.479 -8.873 1.00 0.44 C ATOM 403 CG TYR A 28 3.850 -1.218 -8.293 1.00 0.50 C ATOM 404 CD1 TYR A 28 3.992 -0.758 -6.969 1.00 2.09 C ATOM 405 CD2 TYR A 28 4.994 -1.407 -9.089 1.00 1.85 C ATOM 406 CE1 TYR A 28 5.270 -0.595 -6.411 1.00 2.15 C ATOM 407 CE2 TYR A 28 6.271 -1.171 -8.550 1.00 1.87 C ATOM 408 CZ TYR A 28 6.413 -0.822 -7.198 1.00 0.82 C ATOM 409 OH TYR A 28 7.659 -0.784 -6.648 1.00 1.07 O ATOM 0 H TYR A 28 2.866 -3.839 -7.052 1.00 0.36 H new ATOM 0 HA TYR A 28 0.811 -2.850 -8.836 1.00 0.38 H new ATOM 0 HB2 TYR A 28 2.516 -1.320 -9.950 1.00 0.44 H new ATOM 0 HB3 TYR A 28 1.783 -0.735 -8.470 1.00 0.44 H new ATOM 0 HD1 TYR A 28 3.115 -0.530 -6.381 1.00 2.09 H new ATOM 0 HD2 TYR A 28 4.892 -1.733 -10.113 1.00 1.85 H new ATOM 0 HE1 TYR A 28 5.375 -0.296 -5.379 1.00 2.15 H new ATOM 0 HE2 TYR A 28 7.145 -1.259 -9.178 1.00 1.87 H new ATOM 0 HH TYR A 28 7.618 -1.104 -5.723 1.00 1.07 H new ATOM 419 N TRP A 29 1.787 -4.257 -10.639 1.00 0.45 N ATOM 420 CA TRP A 29 2.271 -5.211 -11.628 1.00 0.53 C ATOM 421 C TRP A 29 1.766 -4.858 -13.023 1.00 0.57 C ATOM 422 O TRP A 29 0.667 -4.336 -13.178 1.00 0.74 O ATOM 423 CB TRP A 29 1.836 -6.629 -11.266 1.00 0.60 C ATOM 424 CG TRP A 29 0.358 -6.870 -11.155 1.00 0.61 C ATOM 425 CD1 TRP A 29 -0.413 -7.415 -12.122 1.00 0.75 C ATOM 426 CD2 TRP A 29 -0.540 -6.590 -10.038 1.00 0.60 C ATOM 427 NE1 TRP A 29 -1.712 -7.521 -11.671 1.00 0.86 N ATOM 428 CE2 TRP A 29 -1.852 -7.027 -10.392 1.00 0.75 C ATOM 429 CE3 TRP A 29 -0.385 -6.021 -8.755 1.00 0.60 C ATOM 430 CZ2 TRP A 29 -2.944 -6.914 -9.521 1.00 0.85 C ATOM 431 CZ3 TRP A 29 -1.479 -5.884 -7.884 1.00 0.72 C ATOM 432 CH2 TRP A 29 -2.756 -6.340 -8.256 1.00 0.80 C ATOM 0 H TRP A 29 0.871 -3.868 -10.861 1.00 0.45 H new ATOM 0 HA TRP A 29 3.360 -5.162 -11.629 1.00 0.53 H new ATOM 0 HB2 TRP A 29 2.237 -7.311 -12.016 1.00 0.60 H new ATOM 0 HB3 TRP A 29 2.297 -6.895 -10.315 1.00 0.60 H new ATOM 0 HD1 TRP A 29 -0.065 -7.721 -13.098 1.00 0.75 H new ATOM 0 HE1 TRP A 29 -2.477 -7.917 -12.218 1.00 0.86 H new ATOM 0 HE3 TRP A 29 0.591 -5.685 -8.438 1.00 0.60 H new ATOM 0 HZ2 TRP A 29 -3.920 -7.265 -9.821 1.00 0.85 H new ATOM 0 HZ3 TRP A 29 -1.337 -5.423 -6.918 1.00 0.72 H new ATOM 0 HH2 TRP A 29 -3.587 -6.249 -7.572 1.00 0.80 H new ATOM 443 N ARG A 30 2.573 -5.163 -14.039 1.00 0.66 N ATOM 444 CA ARG A 30 2.279 -4.832 -15.418 1.00 0.79 C ATOM 445 C ARG A 30 1.058 -5.608 -15.912 1.00 0.89 C ATOM 446 O ARG A 30 0.863 -6.757 -15.519 1.00 1.08 O ATOM 447 CB ARG A 30 3.501 -5.145 -16.278 1.00 1.12 C ATOM 448 CG ARG A 30 4.741 -4.363 -15.812 1.00 1.99 C ATOM 449 CD ARG A 30 5.953 -4.628 -16.716 1.00 2.64 C ATOM 450 NE ARG A 30 6.312 -6.056 -16.784 1.00 3.54 N ATOM 451 CZ ARG A 30 6.932 -6.764 -15.823 1.00 4.54 C ATOM 452 NH1 ARG A 30 7.260 -6.179 -14.667 1.00 4.67 N ATOM 453 NH2 ARG A 30 7.219 -8.055 -16.026 1.00 5.99 N ATOM 0 H ARG A 30 3.459 -5.653 -13.917 1.00 0.66 H new ATOM 0 HA ARG A 30 2.048 -3.769 -15.492 1.00 0.79 H new ATOM 0 HB2 ARG A 30 3.709 -6.214 -16.239 1.00 1.12 H new ATOM 0 HB3 ARG A 30 3.286 -4.900 -17.318 1.00 1.12 H new ATOM 0 HG2 ARG A 30 4.517 -3.296 -15.807 1.00 1.99 H new ATOM 0 HG3 ARG A 30 4.984 -4.643 -14.787 1.00 1.99 H new ATOM 0 HD2 ARG A 30 5.738 -4.264 -17.721 1.00 2.64 H new ATOM 0 HD3 ARG A 30 6.807 -4.060 -16.347 1.00 2.64 H new ATOM 0 HE ARG A 30 6.067 -6.554 -17.640 1.00 3.54 H new ATOM 0 HH11 ARG A 30 7.040 -5.195 -14.513 1.00 4.67 H new ATOM 0 HH12 ARG A 30 7.730 -6.717 -13.939 1.00 4.67 H new ATOM 0 HH21 ARG A 30 6.968 -8.501 -16.908 1.00 5.99 H new ATOM 0 HH22 ARG A 30 7.689 -8.593 -15.298 1.00 5.99 H new ATOM 467 N ASP A 31 0.274 -4.986 -16.797 1.00 1.18 N ATOM 468 CA ASP A 31 -0.847 -5.618 -17.483 1.00 1.57 C ATOM 469 C ASP A 31 -0.449 -5.879 -18.942 1.00 1.62 C ATOM 470 O ASP A 31 -0.209 -7.023 -19.320 1.00 2.15 O ATOM 471 CB ASP A 31 -2.152 -4.815 -17.266 1.00 2.45 C ATOM 472 CG ASP A 31 -2.767 -4.232 -18.530 1.00 3.83 C ATOM 473 OD1 ASP A 31 -2.289 -3.148 -18.931 1.00 4.96 O ATOM 474 OD2 ASP A 31 -3.614 -4.904 -19.150 1.00 4.38 O ATOM 0 H ASP A 31 0.407 -4.009 -17.059 1.00 1.18 H new ATOM 0 HA ASP A 31 -1.078 -6.595 -17.058 1.00 1.57 H new ATOM 0 HB2 ASP A 31 -2.886 -5.465 -16.790 1.00 2.45 H new ATOM 0 HB3 ASP A 31 -1.948 -4.001 -16.570 1.00 2.45 H new ATOM 479 N HIS A 32 -0.346 -4.825 -19.756 1.00 2.50 N ATOM 480 CA HIS A 32 -0.243 -4.893 -21.209 1.00 2.89 C ATOM 481 C HIS A 32 -0.364 -3.490 -21.799 1.00 3.04 C ATOM 482 O HIS A 32 0.458 -3.111 -22.628 1.00 4.01 O ATOM 483 CB HIS A 32 -1.329 -5.804 -21.823 1.00 3.18 C ATOM 484 CG HIS A 32 -0.786 -7.102 -22.369 1.00 4.36 C ATOM 485 ND1 HIS A 32 0.041 -7.226 -23.471 1.00 5.82 N ATOM 486 CD2 HIS A 32 -0.999 -8.352 -21.852 1.00 5.12 C ATOM 487 CE1 HIS A 32 0.327 -8.535 -23.621 1.00 7.10 C ATOM 488 NE2 HIS A 32 -0.293 -9.234 -22.648 1.00 6.75 N ATOM 0 H HIS A 32 -0.332 -3.868 -19.404 1.00 2.50 H new ATOM 0 HA HIS A 32 0.730 -5.322 -21.451 1.00 2.89 H new ATOM 0 HB2 HIS A 32 -2.080 -6.024 -21.064 1.00 3.18 H new ATOM 0 HB3 HIS A 32 -1.834 -5.265 -22.624 1.00 3.18 H new ATOM 0 HD2 HIS A 32 -1.601 -8.600 -20.990 1.00 5.12 H new ATOM 0 HE1 HIS A 32 0.952 -8.956 -24.395 1.00 7.10 H new ATOM 0 HE2 HIS A 32 -0.248 -10.245 -22.521 1.00 6.75 H new ATOM 497 N ARG A 33 -1.399 -2.746 -21.404 1.00 2.58 N ATOM 498 CA ARG A 33 -1.595 -1.360 -21.809 1.00 2.79 C ATOM 499 C ARG A 33 -1.037 -0.403 -20.749 1.00 2.51 C ATOM 500 O ARG A 33 -0.642 0.714 -21.072 1.00 3.07 O ATOM 501 CB ARG A 33 -3.073 -1.087 -22.124 1.00 3.29 C ATOM 502 CG ARG A 33 -4.006 -1.258 -20.914 1.00 4.35 C ATOM 503 CD ARG A 33 -5.445 -0.853 -21.253 1.00 5.43 C ATOM 504 NE ARG A 33 -6.078 -1.830 -22.153 1.00 5.96 N ATOM 505 CZ ARG A 33 -7.280 -1.676 -22.732 1.00 6.98 C ATOM 506 NH1 ARG A 33 -7.979 -0.553 -22.528 1.00 7.48 N ATOM 507 NH2 ARG A 33 -7.774 -2.645 -23.510 1.00 8.08 N ATOM 0 H ARG A 33 -2.131 -3.097 -20.787 1.00 2.58 H new ATOM 0 HA ARG A 33 -1.037 -1.181 -22.728 1.00 2.79 H new ATOM 0 HB2 ARG A 33 -3.172 -0.071 -22.507 1.00 3.29 H new ATOM 0 HB3 ARG A 33 -3.396 -1.760 -22.918 1.00 3.29 H new ATOM 0 HG2 ARG A 33 -3.988 -2.296 -20.583 1.00 4.35 H new ATOM 0 HG3 ARG A 33 -3.642 -0.652 -20.084 1.00 4.35 H new ATOM 0 HD2 ARG A 33 -6.027 -0.770 -20.335 1.00 5.43 H new ATOM 0 HD3 ARG A 33 -5.447 0.131 -21.722 1.00 5.43 H new ATOM 0 HE ARG A 33 -5.565 -2.689 -22.352 1.00 5.96 H new ATOM 0 HH11 ARG A 33 -7.599 0.184 -21.934 1.00 7.48 H new ATOM 0 HH12 ARG A 33 -8.892 -0.434 -22.967 1.00 7.48 H new ATOM 0 HH21 ARG A 33 -7.238 -3.499 -23.663 1.00 8.08 H new ATOM 0 HH22 ARG A 33 -8.687 -2.530 -23.951 1.00 8.08 H new ATOM 521 N GLY A 34 -1.008 -0.838 -19.486 1.00 1.95 N ATOM 522 CA GLY A 34 -0.442 -0.122 -18.360 1.00 1.91 C ATOM 523 C GLY A 34 0.007 -1.129 -17.308 1.00 1.44 C ATOM 524 O GLY A 34 0.351 -2.274 -17.614 1.00 1.53 O ATOM 0 H GLY A 34 -1.399 -1.741 -19.218 1.00 1.95 H new ATOM 0 HA2 GLY A 34 0.403 0.485 -18.686 1.00 1.91 H new ATOM 0 HA3 GLY A 34 -1.180 0.560 -17.938 1.00 1.91 H new ATOM 528 N THR A 35 0.014 -0.672 -16.057 1.00 1.26 N ATOM 529 CA THR A 35 0.361 -1.438 -14.879 1.00 0.95 C ATOM 530 C THR A 35 -0.785 -1.317 -13.874 1.00 0.89 C ATOM 531 O THR A 35 -1.256 -0.213 -13.607 1.00 1.26 O ATOM 532 CB THR A 35 1.722 -0.928 -14.380 1.00 1.35 C ATOM 533 OG1 THR A 35 2.354 -1.871 -13.539 1.00 2.03 O ATOM 534 CG2 THR A 35 1.676 0.427 -13.668 1.00 1.35 C ATOM 0 H THR A 35 -0.236 0.292 -15.835 1.00 1.26 H new ATOM 0 HA THR A 35 0.478 -2.505 -15.070 1.00 0.95 H new ATOM 0 HB THR A 35 2.302 -0.786 -15.292 1.00 1.35 H new ATOM 0 HG1 THR A 35 3.217 -1.516 -13.241 1.00 2.03 H new ATOM 0 HG21 THR A 35 2.681 0.706 -13.351 1.00 1.35 H new ATOM 0 HG22 THR A 35 1.287 1.183 -14.350 1.00 1.35 H new ATOM 0 HG23 THR A 35 1.027 0.358 -12.795 1.00 1.35 H new ATOM 542 N ILE A 36 -1.266 -2.451 -13.366 1.00 0.57 N ATOM 543 CA ILE A 36 -2.299 -2.502 -12.352 1.00 0.55 C ATOM 544 C ILE A 36 -1.649 -2.121 -11.029 1.00 0.48 C ATOM 545 O ILE A 36 -0.733 -2.801 -10.568 1.00 0.63 O ATOM 546 CB ILE A 36 -2.944 -3.900 -12.294 1.00 0.62 C ATOM 547 CG1 ILE A 36 -3.612 -4.211 -13.647 1.00 1.10 C ATOM 548 CG2 ILE A 36 -3.976 -3.955 -11.154 1.00 0.91 C ATOM 549 CD1 ILE A 36 -4.254 -5.599 -13.715 1.00 1.89 C ATOM 0 H ILE A 36 -0.938 -3.372 -13.658 1.00 0.57 H new ATOM 0 HA ILE A 36 -3.106 -1.806 -12.583 1.00 0.55 H new ATOM 0 HB ILE A 36 -2.177 -4.649 -12.098 1.00 0.62 H new ATOM 0 HG12 ILE A 36 -4.375 -3.458 -13.847 1.00 1.10 H new ATOM 0 HG13 ILE A 36 -2.866 -4.127 -14.438 1.00 1.10 H new ATOM 0 HG21 ILE A 36 -4.428 -4.946 -11.120 1.00 0.91 H new ATOM 0 HG22 ILE A 36 -3.481 -3.748 -10.205 1.00 0.91 H new ATOM 0 HG23 ILE A 36 -4.751 -3.209 -11.329 1.00 0.91 H new ATOM 0 HD11 ILE A 36 -4.703 -5.744 -14.697 1.00 1.89 H new ATOM 0 HD12 ILE A 36 -3.492 -6.361 -13.548 1.00 1.89 H new ATOM 0 HD13 ILE A 36 -5.024 -5.682 -12.948 1.00 1.89 H new ATOM 561 N ILE A 37 -2.139 -1.033 -10.437 1.00 0.55 N ATOM 562 CA ILE A 37 -1.831 -0.590 -9.093 1.00 0.48 C ATOM 563 C ILE A 37 -2.868 -1.180 -8.135 1.00 0.55 C ATOM 564 O ILE A 37 -4.061 -1.213 -8.454 1.00 0.89 O ATOM 565 CB ILE A 37 -1.879 0.948 -9.023 1.00 0.67 C ATOM 566 CG1 ILE A 37 -1.061 1.638 -10.127 1.00 0.77 C ATOM 567 CG2 ILE A 37 -1.424 1.424 -7.636 1.00 0.93 C ATOM 568 CD1 ILE A 37 0.414 1.231 -10.154 1.00 1.31 C ATOM 0 H ILE A 37 -2.793 -0.411 -10.912 1.00 0.55 H new ATOM 0 HA ILE A 37 -0.831 -0.923 -8.815 1.00 0.48 H new ATOM 0 HB ILE A 37 -2.916 1.237 -9.192 1.00 0.67 H new ATOM 0 HG12 ILE A 37 -1.509 1.409 -11.094 1.00 0.77 H new ATOM 0 HG13 ILE A 37 -1.127 2.718 -9.993 1.00 0.77 H new ATOM 0 HG21 ILE A 37 -1.461 2.513 -7.595 1.00 0.93 H new ATOM 0 HG22 ILE A 37 -2.084 1.009 -6.874 1.00 0.93 H new ATOM 0 HG23 ILE A 37 -0.403 1.088 -7.453 1.00 0.93 H new ATOM 0 HD11 ILE A 37 0.923 1.760 -10.960 1.00 1.31 H new ATOM 0 HD12 ILE A 37 0.879 1.486 -9.202 1.00 1.31 H new ATOM 0 HD13 ILE A 37 0.492 0.156 -10.320 1.00 1.31 H new ATOM 580 N GLU A 38 -2.391 -1.575 -6.953 1.00 0.37 N ATOM 581 CA GLU A 38 -3.144 -2.014 -5.793 1.00 0.43 C ATOM 582 C GLU A 38 -2.527 -1.308 -4.580 1.00 0.36 C ATOM 583 O GLU A 38 -1.367 -0.893 -4.629 1.00 0.41 O ATOM 584 CB GLU A 38 -2.979 -3.535 -5.696 1.00 0.58 C ATOM 585 CG GLU A 38 -3.880 -4.215 -4.662 1.00 0.91 C ATOM 586 CD GLU A 38 -5.308 -4.291 -5.174 1.00 2.37 C ATOM 587 OE1 GLU A 38 -6.017 -3.269 -5.053 1.00 3.43 O ATOM 588 OE2 GLU A 38 -5.655 -5.360 -5.715 1.00 3.69 O ATOM 0 H GLU A 38 -1.387 -1.595 -6.776 1.00 0.37 H new ATOM 0 HA GLU A 38 -4.207 -1.777 -5.850 1.00 0.43 H new ATOM 0 HB2 GLU A 38 -3.180 -3.971 -6.675 1.00 0.58 H new ATOM 0 HB3 GLU A 38 -1.940 -3.759 -5.455 1.00 0.58 H new ATOM 0 HG2 GLU A 38 -3.509 -5.218 -4.450 1.00 0.91 H new ATOM 0 HG3 GLU A 38 -3.852 -3.660 -3.724 1.00 0.91 H new ATOM 595 N ARG A 39 -3.284 -1.126 -3.498 1.00 0.48 N ATOM 596 CA ARG A 39 -2.827 -0.444 -2.308 1.00 0.51 C ATOM 597 C ARG A 39 -3.275 -1.221 -1.087 1.00 0.63 C ATOM 598 O ARG A 39 -4.227 -1.996 -1.162 1.00 0.96 O ATOM 599 CB ARG A 39 -3.447 0.948 -2.278 1.00 0.70 C ATOM 600 CG ARG A 39 -3.015 1.722 -3.497 1.00 1.23 C ATOM 601 CD ARG A 39 -3.529 3.146 -3.372 1.00 1.15 C ATOM 602 NE ARG A 39 -2.956 3.915 -4.464 1.00 1.37 N ATOM 603 CZ ARG A 39 -3.339 3.842 -5.746 1.00 1.94 C ATOM 604 NH1 ARG A 39 -4.342 3.034 -6.091 1.00 2.67 N ATOM 605 NH2 ARG A 39 -2.745 4.596 -6.668 1.00 2.41 N ATOM 0 H ARG A 39 -4.246 -1.457 -3.432 1.00 0.48 H new ATOM 0 HA ARG A 39 -1.740 -0.368 -2.311 1.00 0.51 H new ATOM 0 HB2 ARG A 39 -4.534 0.872 -2.250 1.00 0.70 H new ATOM 0 HB3 ARG A 39 -3.141 1.474 -1.374 1.00 0.70 H new ATOM 0 HG2 ARG A 39 -1.928 1.718 -3.583 1.00 1.23 H new ATOM 0 HG3 ARG A 39 -3.408 1.256 -4.400 1.00 1.23 H new ATOM 0 HD2 ARG A 39 -4.618 3.166 -3.419 1.00 1.15 H new ATOM 0 HD3 ARG A 39 -3.244 3.574 -2.411 1.00 1.15 H new ATOM 0 HE ARG A 39 -2.201 4.562 -4.236 1.00 1.37 H new ATOM 0 HH11 ARG A 39 -4.814 2.475 -5.380 1.00 2.67 H new ATOM 0 HH12 ARG A 39 -4.637 2.975 -7.066 1.00 2.67 H new ATOM 0 HH21 ARG A 39 -1.995 5.233 -6.400 1.00 2.41 H new ATOM 0 HH22 ARG A 39 -3.040 4.537 -7.643 1.00 2.41 H new ATOM 619 N GLY A 40 -2.620 -0.979 0.044 1.00 0.48 N ATOM 620 CA GLY A 40 -3.162 -1.403 1.314 1.00 0.51 C ATOM 621 C GLY A 40 -2.199 -1.012 2.426 1.00 0.55 C ATOM 622 O GLY A 40 -1.366 -0.135 2.229 1.00 0.45 O ATOM 0 H GLY A 40 -1.723 -0.496 0.100 1.00 0.48 H new ATOM 0 HA2 GLY A 40 -4.135 -0.940 1.480 1.00 0.51 H new ATOM 0 HA3 GLY A 40 -3.318 -2.482 1.314 1.00 0.51 H new ATOM 626 N CYS A 41 -2.439 -1.536 3.620 1.00 0.69 N ATOM 627 CA CYS A 41 -1.921 -0.992 4.868 1.00 0.53 C ATOM 628 C CYS A 41 -0.814 -1.880 5.417 1.00 0.52 C ATOM 629 O CYS A 41 -0.652 -3.019 4.980 1.00 0.70 O ATOM 630 CB CYS A 41 -3.107 -0.796 5.819 1.00 0.52 C ATOM 631 SG CYS A 41 -2.918 -0.821 7.609 1.00 1.16 S ATOM 0 H CYS A 41 -3.012 -2.370 3.751 1.00 0.69 H new ATOM 0 HA CYS A 41 -1.450 -0.020 4.722 1.00 0.53 H new ATOM 0 HB2 CYS A 41 -3.556 0.164 5.565 1.00 0.52 H new ATOM 0 HB3 CYS A 41 -3.838 -1.566 5.571 1.00 0.52 H new ATOM 636 N GLY A 42 -0.093 -1.393 6.415 1.00 0.39 N ATOM 637 CA GLY A 42 1.015 -2.144 6.990 1.00 0.48 C ATOM 638 C GLY A 42 2.098 -2.340 5.928 1.00 0.41 C ATOM 639 O GLY A 42 2.350 -1.435 5.131 1.00 0.48 O ATOM 0 H GLY A 42 -0.254 -0.482 6.844 1.00 0.39 H new ATOM 0 HA2 GLY A 42 1.424 -1.611 7.849 1.00 0.48 H new ATOM 0 HA3 GLY A 42 0.665 -3.111 7.352 1.00 0.48 H new ATOM 643 N CYS A 43 2.726 -3.520 5.887 1.00 0.40 N ATOM 644 CA CYS A 43 3.722 -3.857 4.873 1.00 0.43 C ATOM 645 C CYS A 43 3.836 -5.377 4.677 1.00 0.47 C ATOM 646 O CYS A 43 4.722 -6.005 5.256 1.00 0.56 O ATOM 647 CB CYS A 43 5.080 -3.251 5.242 1.00 0.50 C ATOM 648 SG CYS A 43 6.325 -3.496 3.956 1.00 1.07 S ATOM 0 H CYS A 43 2.555 -4.268 6.559 1.00 0.40 H new ATOM 0 HA CYS A 43 3.395 -3.431 3.925 1.00 0.43 H new ATOM 0 HB2 CYS A 43 4.959 -2.184 5.426 1.00 0.50 H new ATOM 0 HB3 CYS A 43 5.432 -3.697 6.172 1.00 0.50 H new ATOM 653 N PRO A 44 2.939 -5.996 3.892 1.00 0.48 N ATOM 654 CA PRO A 44 2.997 -7.412 3.575 1.00 0.51 C ATOM 655 C PRO A 44 4.012 -7.657 2.451 1.00 0.49 C ATOM 656 O PRO A 44 4.478 -6.721 1.802 1.00 0.50 O ATOM 657 CB PRO A 44 1.577 -7.764 3.128 1.00 0.59 C ATOM 658 CG PRO A 44 1.134 -6.487 2.415 1.00 0.61 C ATOM 659 CD PRO A 44 1.812 -5.377 3.222 1.00 0.56 C ATOM 0 HA PRO A 44 3.318 -8.024 4.418 1.00 0.51 H new ATOM 0 HB2 PRO A 44 1.562 -8.627 2.463 1.00 0.59 H new ATOM 0 HB3 PRO A 44 0.932 -8.002 3.974 1.00 0.59 H new ATOM 0 HG2 PRO A 44 1.452 -6.478 1.373 1.00 0.61 H new ATOM 0 HG3 PRO A 44 0.049 -6.381 2.418 1.00 0.61 H new ATOM 0 HD2 PRO A 44 2.143 -4.568 2.570 1.00 0.56 H new ATOM 0 HD3 PRO A 44 1.121 -4.942 3.944 1.00 0.56 H new ATOM 667 N LYS A 45 4.334 -8.931 2.211 1.00 0.58 N ATOM 668 CA LYS A 45 5.272 -9.368 1.186 1.00 0.53 C ATOM 669 C LYS A 45 4.500 -9.972 0.015 1.00 0.68 C ATOM 670 O LYS A 45 3.345 -10.375 0.150 1.00 0.91 O ATOM 671 CB LYS A 45 6.269 -10.339 1.832 1.00 0.59 C ATOM 672 CG LYS A 45 7.402 -10.904 0.961 1.00 0.74 C ATOM 673 CD LYS A 45 7.107 -12.307 0.407 1.00 2.07 C ATOM 674 CE LYS A 45 7.215 -13.393 1.491 1.00 3.45 C ATOM 675 NZ LYS A 45 7.069 -14.751 0.927 1.00 5.15 N ATOM 0 H LYS A 45 3.935 -9.705 2.742 1.00 0.58 H new ATOM 0 HA LYS A 45 5.844 -8.535 0.777 1.00 0.53 H new ATOM 0 HB2 LYS A 45 6.724 -9.831 2.682 1.00 0.59 H new ATOM 0 HB3 LYS A 45 5.703 -11.182 2.229 1.00 0.59 H new ATOM 0 HG2 LYS A 45 7.584 -10.224 0.129 1.00 0.74 H new ATOM 0 HG3 LYS A 45 8.319 -10.940 1.549 1.00 0.74 H new ATOM 0 HD2 LYS A 45 6.105 -12.323 -0.023 1.00 2.07 H new ATOM 0 HD3 LYS A 45 7.804 -12.531 -0.400 1.00 2.07 H new ATOM 0 HE2 LYS A 45 8.179 -13.310 1.993 1.00 3.45 H new ATOM 0 HE3 LYS A 45 6.447 -13.229 2.247 1.00 3.45 H new ATOM 0 HZ1 LYS A 45 7.148 -15.454 1.689 1.00 5.15 H new ATOM 0 HZ2 LYS A 45 6.139 -14.839 0.470 1.00 5.15 H new ATOM 0 HZ3 LYS A 45 7.817 -14.917 0.224 1.00 5.15 H new ATOM 689 N VAL A 46 5.165 -10.025 -1.137 1.00 0.65 N ATOM 690 CA VAL A 46 4.613 -10.471 -2.413 1.00 0.78 C ATOM 691 C VAL A 46 5.552 -11.490 -3.062 1.00 0.81 C ATOM 692 O VAL A 46 6.630 -11.764 -2.536 1.00 0.82 O ATOM 693 CB VAL A 46 4.339 -9.262 -3.329 1.00 0.82 C ATOM 694 CG1 VAL A 46 3.306 -8.322 -2.694 1.00 1.05 C ATOM 695 CG2 VAL A 46 5.611 -8.473 -3.669 1.00 0.76 C ATOM 0 H VAL A 46 6.144 -9.747 -1.209 1.00 0.65 H new ATOM 0 HA VAL A 46 3.658 -10.968 -2.243 1.00 0.78 H new ATOM 0 HB VAL A 46 3.944 -9.667 -4.261 1.00 0.82 H new ATOM 0 HG11 VAL A 46 3.128 -7.476 -3.357 1.00 1.05 H new ATOM 0 HG12 VAL A 46 2.372 -8.862 -2.535 1.00 1.05 H new ATOM 0 HG13 VAL A 46 3.683 -7.960 -1.737 1.00 1.05 H new ATOM 0 HG21 VAL A 46 5.356 -7.634 -4.316 1.00 0.76 H new ATOM 0 HG22 VAL A 46 6.063 -8.099 -2.751 1.00 0.76 H new ATOM 0 HG23 VAL A 46 6.318 -9.125 -4.182 1.00 0.76 H new ATOM 705 N LYS A 47 5.135 -12.060 -4.197 1.00 0.96 N ATOM 706 CA LYS A 47 5.986 -12.906 -5.027 1.00 1.10 C ATOM 707 C LYS A 47 6.727 -11.996 -6.021 1.00 0.82 C ATOM 708 O LYS A 47 6.305 -10.855 -6.210 1.00 0.60 O ATOM 709 CB LYS A 47 5.127 -13.968 -5.736 1.00 1.43 C ATOM 710 CG LYS A 47 4.034 -14.566 -4.842 1.00 1.96 C ATOM 711 CD LYS A 47 3.547 -15.895 -5.440 1.00 2.85 C ATOM 712 CE LYS A 47 2.376 -16.498 -4.649 1.00 3.23 C ATOM 713 NZ LYS A 47 1.084 -15.849 -4.960 1.00 3.56 N ATOM 0 H LYS A 47 4.191 -11.944 -4.565 1.00 0.96 H new ATOM 0 HA LYS A 47 6.721 -13.443 -4.427 1.00 1.10 H new ATOM 0 HB2 LYS A 47 4.662 -13.521 -6.615 1.00 1.43 H new ATOM 0 HB3 LYS A 47 5.774 -14.770 -6.091 1.00 1.43 H new ATOM 0 HG2 LYS A 47 4.422 -14.729 -3.836 1.00 1.96 H new ATOM 0 HG3 LYS A 47 3.201 -13.869 -4.754 1.00 1.96 H new ATOM 0 HD2 LYS A 47 3.240 -15.735 -6.473 1.00 2.85 H new ATOM 0 HD3 LYS A 47 4.373 -16.606 -5.460 1.00 2.85 H new ATOM 0 HE2 LYS A 47 2.305 -17.563 -4.868 1.00 3.23 H new ATOM 0 HE3 LYS A 47 2.577 -16.405 -3.582 1.00 3.23 H new ATOM 0 HZ1 LYS A 47 0.329 -16.293 -4.400 1.00 3.56 H new ATOM 0 HZ2 LYS A 47 1.139 -14.837 -4.726 1.00 3.56 H new ATOM 0 HZ3 LYS A 47 0.875 -15.960 -5.973 1.00 3.56 H new ATOM 727 N PRO A 48 7.826 -12.452 -6.643 1.00 0.98 N ATOM 728 CA PRO A 48 8.609 -11.613 -7.536 1.00 0.90 C ATOM 729 C PRO A 48 7.833 -11.290 -8.815 1.00 0.73 C ATOM 730 O PRO A 48 6.747 -11.813 -9.061 1.00 0.73 O ATOM 731 CB PRO A 48 9.905 -12.386 -7.803 1.00 1.27 C ATOM 732 CG PRO A 48 9.515 -13.845 -7.578 1.00 1.50 C ATOM 733 CD PRO A 48 8.417 -13.773 -6.519 1.00 1.42 C ATOM 0 HA PRO A 48 8.832 -10.642 -7.094 1.00 0.90 H new ATOM 0 HB2 PRO A 48 10.267 -12.221 -8.818 1.00 1.27 H new ATOM 0 HB3 PRO A 48 10.702 -12.076 -7.126 1.00 1.27 H new ATOM 0 HG2 PRO A 48 9.154 -14.308 -8.496 1.00 1.50 H new ATOM 0 HG3 PRO A 48 10.363 -14.437 -7.234 1.00 1.50 H new ATOM 0 HD2 PRO A 48 7.670 -14.551 -6.678 1.00 1.42 H new ATOM 0 HD3 PRO A 48 8.827 -13.925 -5.521 1.00 1.42 H new ATOM 741 N GLY A 49 8.358 -10.357 -9.611 1.00 0.67 N ATOM 742 CA GLY A 49 7.747 -9.829 -10.805 1.00 0.58 C ATOM 743 C GLY A 49 6.767 -8.721 -10.443 1.00 0.64 C ATOM 744 O GLY A 49 6.785 -7.645 -11.041 1.00 1.51 O ATOM 0 H GLY A 49 9.267 -9.936 -9.420 1.00 0.67 H new ATOM 0 HA2 GLY A 49 8.514 -9.442 -11.475 1.00 0.58 H new ATOM 0 HA3 GLY A 49 7.228 -10.624 -11.340 1.00 0.58 H new ATOM 748 N VAL A 50 5.935 -8.990 -9.439 1.00 0.57 N ATOM 749 CA VAL A 50 5.023 -8.019 -8.857 1.00 0.50 C ATOM 750 C VAL A 50 5.835 -7.044 -8.004 1.00 0.51 C ATOM 751 O VAL A 50 6.548 -7.460 -7.093 1.00 0.65 O ATOM 752 CB VAL A 50 3.937 -8.733 -8.034 1.00 0.56 C ATOM 753 CG1 VAL A 50 3.018 -7.706 -7.367 1.00 0.65 C ATOM 754 CG2 VAL A 50 3.107 -9.672 -8.922 1.00 0.65 C ATOM 0 H VAL A 50 5.878 -9.910 -9.001 1.00 0.57 H new ATOM 0 HA VAL A 50 4.511 -7.460 -9.640 1.00 0.50 H new ATOM 0 HB VAL A 50 4.430 -9.327 -7.265 1.00 0.56 H new ATOM 0 HG11 VAL A 50 2.254 -8.224 -6.788 1.00 0.65 H new ATOM 0 HG12 VAL A 50 3.605 -7.068 -6.706 1.00 0.65 H new ATOM 0 HG13 VAL A 50 2.541 -7.094 -8.132 1.00 0.65 H new ATOM 0 HG21 VAL A 50 2.346 -10.166 -8.318 1.00 0.65 H new ATOM 0 HG22 VAL A 50 2.626 -9.095 -9.712 1.00 0.65 H new ATOM 0 HG23 VAL A 50 3.760 -10.423 -9.367 1.00 0.65 H new ATOM 764 N GLY A 51 5.728 -5.748 -8.295 1.00 0.51 N ATOM 765 CA GLY A 51 6.376 -4.693 -7.563 1.00 0.52 C ATOM 766 C GLY A 51 5.599 -4.306 -6.311 1.00 0.43 C ATOM 767 O GLY A 51 4.411 -4.603 -6.158 1.00 0.47 O ATOM 0 H GLY A 51 5.166 -5.406 -9.075 1.00 0.51 H new ATOM 0 HA2 GLY A 51 7.380 -5.010 -7.283 1.00 0.52 H new ATOM 0 HA3 GLY A 51 6.485 -3.820 -8.206 1.00 0.52 H new ATOM 771 N ILE A 52 6.305 -3.613 -5.422 1.00 0.39 N ATOM 772 CA ILE A 52 5.892 -3.324 -4.058 1.00 0.31 C ATOM 773 C ILE A 52 6.613 -2.063 -3.585 1.00 0.34 C ATOM 774 O ILE A 52 7.691 -1.742 -4.088 1.00 0.50 O ATOM 775 CB ILE A 52 6.191 -4.551 -3.170 1.00 0.36 C ATOM 776 CG1 ILE A 52 5.703 -4.422 -1.715 1.00 0.52 C ATOM 777 CG2 ILE A 52 7.691 -4.888 -3.161 1.00 0.51 C ATOM 778 CD1 ILE A 52 4.180 -4.324 -1.599 1.00 1.88 C ATOM 0 H ILE A 52 7.220 -3.222 -5.646 1.00 0.39 H new ATOM 0 HA ILE A 52 4.820 -3.134 -3.998 1.00 0.31 H new ATOM 0 HB ILE A 52 5.621 -5.359 -3.630 1.00 0.36 H new ATOM 0 HG12 ILE A 52 6.050 -5.283 -1.144 1.00 0.52 H new ATOM 0 HG13 ILE A 52 6.153 -3.538 -1.264 1.00 0.52 H new ATOM 0 HG21 ILE A 52 7.865 -5.757 -2.526 1.00 0.51 H new ATOM 0 HG22 ILE A 52 8.020 -5.109 -4.176 1.00 0.51 H new ATOM 0 HG23 ILE A 52 8.253 -4.038 -2.774 1.00 0.51 H new ATOM 0 HD11 ILE A 52 3.900 -4.235 -0.549 1.00 1.88 H new ATOM 0 HD12 ILE A 52 3.829 -3.447 -2.144 1.00 1.88 H new ATOM 0 HD13 ILE A 52 3.725 -5.220 -2.021 1.00 1.88 H new ATOM 790 N HIS A 53 6.021 -1.328 -2.645 1.00 0.33 N ATOM 791 CA HIS A 53 6.667 -0.266 -1.893 1.00 0.31 C ATOM 792 C HIS A 53 5.899 -0.108 -0.588 1.00 0.30 C ATOM 793 O HIS A 53 4.676 -0.226 -0.602 1.00 0.45 O ATOM 794 CB HIS A 53 6.635 1.049 -2.684 1.00 0.44 C ATOM 795 CG HIS A 53 7.249 2.196 -1.919 1.00 1.02 C ATOM 796 ND1 HIS A 53 6.570 3.280 -1.387 1.00 2.46 N ATOM 797 CD2 HIS A 53 8.562 2.289 -1.540 1.00 1.91 C ATOM 798 CE1 HIS A 53 7.465 4.028 -0.713 1.00 2.74 C ATOM 799 NE2 HIS A 53 8.675 3.440 -0.783 1.00 2.35 N ATOM 0 H HIS A 53 5.045 -1.464 -2.381 1.00 0.33 H new ATOM 0 HA HIS A 53 7.712 -0.513 -1.704 1.00 0.31 H new ATOM 0 HB2 HIS A 53 7.169 0.917 -3.625 1.00 0.44 H new ATOM 0 HB3 HIS A 53 5.603 1.294 -2.934 1.00 0.44 H new ATOM 0 HD2 HIS A 53 9.355 1.598 -1.785 1.00 1.91 H new ATOM 0 HE1 HIS A 53 7.247 4.952 -0.198 1.00 2.74 H new ATOM 0 HE2 HIS A 53 9.531 3.786 -0.350 1.00 2.35 H new ATOM 808 N CYS A 54 6.600 0.187 0.510 1.00 0.29 N ATOM 809 CA CYS A 54 6.006 0.458 1.814 1.00 0.32 C ATOM 810 C CYS A 54 6.455 1.839 2.283 1.00 0.29 C ATOM 811 O CYS A 54 7.470 2.351 1.808 1.00 0.36 O ATOM 812 CB CYS A 54 6.369 -0.645 2.811 1.00 0.49 C ATOM 813 SG CYS A 54 5.696 -2.274 2.395 1.00 1.41 S ATOM 0 H CYS A 54 7.618 0.244 0.513 1.00 0.29 H new ATOM 0 HA CYS A 54 4.919 0.460 1.739 1.00 0.32 H new ATOM 0 HB2 CYS A 54 7.455 -0.719 2.875 1.00 0.49 H new ATOM 0 HB3 CYS A 54 6.010 -0.358 3.799 1.00 0.49 H new ATOM 818 N CYS A 55 5.680 2.473 3.166 1.00 0.30 N ATOM 819 CA CYS A 55 5.882 3.823 3.659 1.00 0.42 C ATOM 820 C CYS A 55 5.209 3.954 5.020 1.00 0.35 C ATOM 821 O CYS A 55 4.524 3.032 5.460 1.00 0.43 O ATOM 822 CB CYS A 55 5.386 4.854 2.641 1.00 0.64 C ATOM 823 SG CYS A 55 3.675 4.727 2.051 1.00 0.74 S ATOM 0 H CYS A 55 4.856 2.030 3.572 1.00 0.30 H new ATOM 0 HA CYS A 55 6.945 4.024 3.790 1.00 0.42 H new ATOM 0 HB2 CYS A 55 5.513 5.843 3.081 1.00 0.64 H new ATOM 0 HB3 CYS A 55 6.042 4.805 1.772 1.00 0.64 H new ATOM 828 N GLN A 56 5.493 5.057 5.720 1.00 0.53 N ATOM 829 CA GLN A 56 5.375 5.142 7.174 1.00 0.42 C ATOM 830 C GLN A 56 4.782 6.492 7.594 1.00 0.43 C ATOM 831 O GLN A 56 5.185 7.081 8.597 1.00 0.63 O ATOM 832 CB GLN A 56 6.770 4.871 7.776 1.00 0.65 C ATOM 833 CG GLN A 56 6.748 4.060 9.079 1.00 1.61 C ATOM 834 CD GLN A 56 6.239 4.839 10.284 1.00 3.28 C ATOM 835 OE1 GLN A 56 5.165 4.550 10.806 1.00 4.55 O ATOM 836 NE2 GLN A 56 7.010 5.807 10.766 1.00 4.26 N ATOM 0 H GLN A 56 5.814 5.923 5.286 1.00 0.53 H new ATOM 0 HA GLN A 56 4.682 4.393 7.557 1.00 0.42 H new ATOM 0 HB2 GLN A 56 7.373 4.339 7.040 1.00 0.65 H new ATOM 0 HB3 GLN A 56 7.264 5.825 7.963 1.00 0.65 H new ATOM 0 HG2 GLN A 56 6.121 3.180 8.937 1.00 1.61 H new ATOM 0 HG3 GLN A 56 7.756 3.702 9.290 1.00 1.61 H new ATOM 0 HE21 GLN A 56 7.897 6.026 10.313 1.00 4.26 H new ATOM 0 HE22 GLN A 56 6.715 6.331 11.590 1.00 4.26 H new ATOM 845 N SER A 57 3.806 6.978 6.831 1.00 0.47 N ATOM 846 CA SER A 57 3.210 8.291 7.012 1.00 0.40 C ATOM 847 C SER A 57 1.761 8.249 6.523 1.00 0.42 C ATOM 848 O SER A 57 1.396 7.382 5.731 1.00 0.49 O ATOM 849 CB SER A 57 4.061 9.348 6.291 1.00 0.45 C ATOM 850 OG SER A 57 4.627 8.834 5.098 1.00 1.48 O ATOM 0 H SER A 57 3.402 6.455 6.054 1.00 0.47 H new ATOM 0 HA SER A 57 3.191 8.571 8.065 1.00 0.40 H new ATOM 0 HB2 SER A 57 3.444 10.216 6.058 1.00 0.45 H new ATOM 0 HB3 SER A 57 4.856 9.691 6.954 1.00 0.45 H new ATOM 0 HG SER A 57 5.161 9.531 4.662 1.00 1.48 H new ATOM 856 N ASP A 58 0.914 9.140 7.040 1.00 0.49 N ATOM 857 CA ASP A 58 -0.491 9.155 6.661 1.00 0.51 C ATOM 858 C ASP A 58 -0.605 9.601 5.210 1.00 0.55 C ATOM 859 O ASP A 58 0.130 10.483 4.768 1.00 0.59 O ATOM 860 CB ASP A 58 -1.299 10.045 7.613 1.00 0.54 C ATOM 861 CG ASP A 58 -1.344 9.440 9.006 1.00 1.60 C ATOM 862 OD1 ASP A 58 -0.316 9.568 9.710 1.00 2.74 O ATOM 863 OD2 ASP A 58 -2.342 8.746 9.306 1.00 2.68 O ATOM 0 H ASP A 58 1.178 9.855 7.718 1.00 0.49 H new ATOM 0 HA ASP A 58 -0.913 8.153 6.744 1.00 0.51 H new ATOM 0 HB2 ASP A 58 -0.852 11.038 7.657 1.00 0.54 H new ATOM 0 HB3 ASP A 58 -2.313 10.168 7.232 1.00 0.54 H new ATOM 868 N LYS A 59 -1.519 8.968 4.470 1.00 0.60 N ATOM 869 CA LYS A 59 -1.774 9.249 3.065 1.00 0.65 C ATOM 870 C LYS A 59 -0.499 9.126 2.216 1.00 0.58 C ATOM 871 O LYS A 59 -0.333 9.855 1.242 1.00 0.79 O ATOM 872 CB LYS A 59 -2.401 10.647 2.909 1.00 0.77 C ATOM 873 CG LYS A 59 -3.520 10.967 3.916 1.00 1.15 C ATOM 874 CD LYS A 59 -4.042 12.397 3.712 1.00 1.45 C ATOM 875 CE LYS A 59 -4.997 12.492 2.511 1.00 2.20 C ATOM 876 NZ LYS A 59 -5.241 13.887 2.090 1.00 3.40 N ATOM 0 H LYS A 59 -2.114 8.229 4.845 1.00 0.60 H new ATOM 0 HA LYS A 59 -2.478 8.502 2.698 1.00 0.65 H new ATOM 0 HB2 LYS A 59 -1.615 11.396 3.010 1.00 0.77 H new ATOM 0 HB3 LYS A 59 -2.802 10.740 1.900 1.00 0.77 H new ATOM 0 HG2 LYS A 59 -4.337 10.256 3.797 1.00 1.15 H new ATOM 0 HG3 LYS A 59 -3.144 10.853 4.933 1.00 1.15 H new ATOM 0 HD2 LYS A 59 -4.558 12.727 4.613 1.00 1.45 H new ATOM 0 HD3 LYS A 59 -3.200 13.073 3.561 1.00 1.45 H new ATOM 0 HE2 LYS A 59 -4.580 11.931 1.674 1.00 2.20 H new ATOM 0 HE3 LYS A 59 -5.946 12.022 2.768 1.00 2.20 H new ATOM 0 HZ1 LYS A 59 -5.891 13.896 1.278 1.00 3.40 H new ATOM 0 HZ2 LYS A 59 -5.664 14.418 2.878 1.00 3.40 H new ATOM 0 HZ3 LYS A 59 -4.340 14.330 1.818 1.00 3.40 H new ATOM 890 N CYS A 60 0.397 8.201 2.562 1.00 0.54 N ATOM 891 CA CYS A 60 1.667 8.057 1.855 1.00 0.52 C ATOM 892 C CYS A 60 1.527 7.180 0.609 1.00 0.58 C ATOM 893 O CYS A 60 2.169 7.419 -0.413 1.00 0.72 O ATOM 894 CB CYS A 60 2.737 7.544 2.825 1.00 0.51 C ATOM 895 SG CYS A 60 2.590 5.837 3.422 1.00 0.54 S ATOM 0 H CYS A 60 0.265 7.541 3.328 1.00 0.54 H new ATOM 0 HA CYS A 60 1.984 9.034 1.490 1.00 0.52 H new ATOM 0 HB2 CYS A 60 3.707 7.646 2.338 1.00 0.51 H new ATOM 0 HB3 CYS A 60 2.745 8.203 3.693 1.00 0.51 H new ATOM 900 N ASN A 61 0.674 6.157 0.668 1.00 0.55 N ATOM 901 CA ASN A 61 0.606 5.110 -0.338 1.00 0.59 C ATOM 902 C ASN A 61 -0.328 5.486 -1.497 1.00 0.76 C ATOM 903 O ASN A 61 -1.275 4.761 -1.778 1.00 1.05 O ATOM 904 CB ASN A 61 0.213 3.781 0.326 1.00 0.52 C ATOM 905 CG ASN A 61 -1.213 3.766 0.872 1.00 0.49 C ATOM 906 OD1 ASN A 61 -1.738 4.798 1.293 1.00 0.54 O ATOM 907 ND2 ASN A 61 -1.845 2.597 0.879 1.00 0.50 N ATOM 0 H ASN A 61 0.004 6.035 1.428 1.00 0.55 H new ATOM 0 HA ASN A 61 1.593 4.989 -0.784 1.00 0.59 H new ATOM 0 HB2 ASN A 61 0.323 2.976 -0.400 1.00 0.52 H new ATOM 0 HB3 ASN A 61 0.907 3.573 1.141 1.00 0.52 H new ATOM 0 HD21 ASN A 61 -2.796 2.534 1.241 1.00 0.50 H new ATOM 0 HD22 ASN A 61 -1.379 1.763 0.522 1.00 0.50 H new ATOM 914 N TYR A 62 -0.074 6.618 -2.160 1.00 0.78 N ATOM 915 CA TYR A 62 -0.995 7.176 -3.156 1.00 0.93 C ATOM 916 C TYR A 62 -1.108 6.351 -4.440 1.00 1.47 C ATOM 917 O TYR A 62 -0.551 5.259 -4.543 1.00 2.04 O ATOM 918 CB TYR A 62 -0.596 8.613 -3.509 1.00 0.95 C ATOM 919 CG TYR A 62 -1.606 9.462 -4.266 1.00 1.13 C ATOM 920 CD1 TYR A 62 -2.964 9.472 -3.895 1.00 2.12 C ATOM 921 CD2 TYR A 62 -1.163 10.327 -5.284 1.00 2.12 C ATOM 922 CE1 TYR A 62 -3.860 10.363 -4.508 1.00 2.29 C ATOM 923 CE2 TYR A 62 -2.068 11.192 -5.921 1.00 2.34 C ATOM 924 CZ TYR A 62 -3.414 11.217 -5.529 1.00 1.75 C ATOM 925 OH TYR A 62 -4.282 12.086 -6.120 1.00 2.14 O ATOM 0 H TYR A 62 0.772 7.172 -2.023 1.00 0.78 H new ATOM 0 HA TYR A 62 -1.978 7.154 -2.685 1.00 0.93 H new ATOM 0 HB2 TYR A 62 -0.351 9.130 -2.581 1.00 0.95 H new ATOM 0 HB3 TYR A 62 0.318 8.571 -4.101 1.00 0.95 H new ATOM 0 HD1 TYR A 62 -3.319 8.791 -3.135 1.00 2.12 H new ATOM 0 HD2 TYR A 62 -0.123 10.326 -5.576 1.00 2.12 H new ATOM 0 HE1 TYR A 62 -4.893 10.391 -4.194 1.00 2.29 H new ATOM 0 HE2 TYR A 62 -1.726 11.840 -6.715 1.00 2.34 H new ATOM 0 HH TYR A 62 -3.810 12.604 -6.806 1.00 2.14 H new TER 935 TYR A 62