USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 353 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.251 X(o=-0.25,f=-0.72) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0.385 X(o=0.39,f=0) USER MOD Single : A 28 GLN : amide:sc= 0.154 X(o=0.15,f=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.899 0.129 -3.227 1.00 50.02 N ATOM 2 CA GLY A 1 4.889 -1.293 -3.514 1.00 71.51 C ATOM 3 C GLY A 1 3.826 -2.036 -2.728 1.00 43.15 C ATOM 4 O GLY A 1 2.685 -1.584 -2.634 1.00 2.10 O ATOM 0 H1 GLY A 1 5.642 0.591 -3.789 1.00 50.02 H new ATOM 0 H2 GLY A 1 3.975 0.539 -3.471 1.00 50.02 H new ATOM 0 H3 GLY A 1 5.087 0.278 -2.215 1.00 50.02 H new ATOM 0 HA2 GLY A 1 4.720 -1.444 -4.580 1.00 71.51 H new ATOM 0 HA3 GLY A 1 5.868 -1.714 -3.283 1.00 71.51 H new ATOM 8 N SER A 2 4.201 -3.180 -2.164 1.00 55.24 N ATOM 9 CA SER A 2 3.269 -3.990 -1.388 1.00 4.45 C ATOM 10 C SER A 2 3.917 -4.469 -0.092 1.00 15.45 C ATOM 11 O SER A 2 5.139 -4.489 0.051 1.00 22.02 O ATOM 12 CB SER A 2 2.797 -5.191 -2.209 1.00 53.40 C ATOM 13 OG SER A 2 1.652 -4.864 -2.978 1.00 2.20 O ATOM 0 H SER A 2 5.143 -3.566 -2.230 1.00 55.24 H new ATOM 0 HA SER A 2 2.408 -3.370 -1.138 1.00 4.45 H new ATOM 0 HB2 SER A 2 3.599 -5.523 -2.868 1.00 53.40 H new ATOM 0 HB3 SER A 2 2.567 -6.023 -1.543 1.00 53.40 H new ATOM 0 HG SER A 2 1.371 -5.647 -3.495 1.00 2.20 H new ATOM 19 N PRO A 3 3.077 -4.864 0.877 1.00 1.42 N ATOM 20 CA PRO A 3 3.543 -5.350 2.179 1.00 64.31 C ATOM 21 C PRO A 3 4.224 -6.711 2.079 1.00 64.00 C ATOM 22 O PRO A 3 3.571 -7.751 2.167 1.00 11.45 O ATOM 23 CB PRO A 3 2.256 -5.456 3.000 1.00 10.32 C ATOM 24 CG PRO A 3 1.177 -5.641 1.990 1.00 35.03 C ATOM 25 CD PRO A 3 1.608 -4.866 0.776 1.00 30.10 C ATOM 0 HA PRO A 3 4.291 -4.689 2.617 1.00 64.31 H new ATOM 0 HB2 PRO A 3 2.297 -6.296 3.694 1.00 10.32 H new ATOM 0 HB3 PRO A 3 2.091 -4.558 3.596 1.00 10.32 H new ATOM 0 HG2 PRO A 3 1.042 -6.696 1.752 1.00 35.03 H new ATOM 0 HG3 PRO A 3 0.222 -5.275 2.368 1.00 35.03 H new ATOM 0 HD2 PRO A 3 1.269 -5.340 -0.145 1.00 30.10 H new ATOM 0 HD3 PRO A 3 1.203 -3.854 0.781 1.00 30.10 H new ATOM 33 N ARG A 4 5.540 -6.697 1.895 1.00 44.24 N ATOM 34 CA ARG A 4 6.309 -7.930 1.782 1.00 65.30 C ATOM 35 C ARG A 4 7.290 -8.067 2.943 1.00 64.23 C ATOM 36 O ARG A 4 8.328 -8.720 2.820 1.00 13.33 O ATOM 37 CB ARG A 4 7.067 -7.965 0.453 1.00 10.43 C ATOM 38 CG ARG A 4 6.206 -8.383 -0.728 1.00 4.43 C ATOM 39 CD ARG A 4 6.777 -7.871 -2.041 1.00 72.13 C ATOM 40 NE ARG A 4 5.774 -7.851 -3.103 1.00 31.33 N ATOM 41 CZ ARG A 4 5.987 -7.330 -4.306 1.00 2.33 C ATOM 42 NH1 ARG A 4 7.162 -6.788 -4.598 1.00 75.44 N ATOM 43 NH2 ARG A 4 5.025 -7.350 -5.219 1.00 13.41 N ATOM 0 H ARG A 4 6.096 -5.845 1.821 1.00 44.24 H new ATOM 0 HA ARG A 4 5.612 -8.767 1.816 1.00 65.30 H new ATOM 0 HB2 ARG A 4 7.484 -6.977 0.256 1.00 10.43 H new ATOM 0 HB3 ARG A 4 7.907 -8.654 0.541 1.00 10.43 H new ATOM 0 HG2 ARG A 4 6.134 -9.470 -0.761 1.00 4.43 H new ATOM 0 HG3 ARG A 4 5.194 -8.000 -0.596 1.00 4.43 H new ATOM 0 HD2 ARG A 4 7.172 -6.866 -1.897 1.00 72.13 H new ATOM 0 HD3 ARG A 4 7.613 -8.502 -2.343 1.00 72.13 H new ATOM 0 HE ARG A 4 4.860 -8.260 -2.910 1.00 31.33 H new ATOM 0 HH11 ARG A 4 7.904 -6.771 -3.898 1.00 75.44 H new ATOM 0 HH12 ARG A 4 7.324 -6.388 -5.522 1.00 75.44 H new ATOM 0 HH21 ARG A 4 4.120 -7.766 -4.998 1.00 13.41 H new ATOM 0 HH22 ARG A 4 5.190 -6.950 -6.142 1.00 13.41 H new ATOM 57 N THR A 5 6.956 -7.447 4.070 1.00 11.00 N ATOM 58 CA THR A 5 7.807 -7.498 5.252 1.00 50.20 C ATOM 59 C THR A 5 7.197 -8.385 6.331 1.00 20.10 C ATOM 60 O THR A 5 7.911 -8.954 7.156 1.00 42.11 O ATOM 61 CB THR A 5 8.045 -6.092 5.834 1.00 41.53 C ATOM 62 OG1 THR A 5 8.448 -5.193 4.794 1.00 15.10 O ATOM 63 CG2 THR A 5 9.110 -6.128 6.920 1.00 72.34 C ATOM 0 H THR A 5 6.101 -6.903 4.189 1.00 11.00 H new ATOM 0 HA THR A 5 8.761 -7.919 4.936 1.00 50.20 H new ATOM 0 HB THR A 5 7.111 -5.743 6.275 1.00 41.53 H new ATOM 0 HG1 THR A 5 8.596 -4.301 5.172 1.00 15.10 H new ATOM 0 HG21 THR A 5 9.260 -5.124 7.316 1.00 72.34 H new ATOM 0 HG22 THR A 5 8.788 -6.790 7.724 1.00 72.34 H new ATOM 0 HG23 THR A 5 10.046 -6.496 6.500 1.00 72.34 H new ATOM 71 N GLU A 6 5.873 -8.499 6.318 1.00 34.13 N ATOM 72 CA GLU A 6 5.168 -9.318 7.297 1.00 34.13 C ATOM 73 C GLU A 6 5.220 -10.793 6.911 1.00 73.52 C ATOM 74 O GLU A 6 5.205 -11.673 7.772 1.00 2.14 O ATOM 75 CB GLU A 6 3.712 -8.863 7.422 1.00 31.40 C ATOM 76 CG GLU A 6 3.558 -7.462 7.989 1.00 24.35 C ATOM 77 CD GLU A 6 2.189 -6.871 7.720 1.00 54.51 C ATOM 78 OE1 GLU A 6 1.221 -7.649 7.590 1.00 53.53 O ATOM 79 OE2 GLU A 6 2.085 -5.628 7.640 1.00 70.55 O ATOM 0 H GLU A 6 5.267 -8.035 5.641 1.00 34.13 H new ATOM 0 HA GLU A 6 5.664 -9.195 8.260 1.00 34.13 H new ATOM 0 HB2 GLU A 6 3.243 -8.901 6.439 1.00 31.40 H new ATOM 0 HB3 GLU A 6 3.174 -9.565 8.060 1.00 31.40 H new ATOM 0 HG2 GLU A 6 3.733 -7.488 9.065 1.00 24.35 H new ATOM 0 HG3 GLU A 6 4.321 -6.814 7.557 1.00 24.35 H new ATOM 86 N TYR A 7 5.280 -11.056 5.610 1.00 33.32 N ATOM 87 CA TYR A 7 5.331 -12.424 5.108 1.00 31.34 C ATOM 88 C TYR A 7 6.729 -13.012 5.271 1.00 22.42 C ATOM 89 O TYR A 7 6.886 -14.206 5.527 1.00 11.32 O ATOM 90 CB TYR A 7 4.916 -12.466 3.637 1.00 42.13 C ATOM 91 CG TYR A 7 5.097 -13.823 2.995 1.00 44.34 C ATOM 92 CD1 TYR A 7 4.149 -14.824 3.160 1.00 33.15 C ATOM 93 CD2 TYR A 7 6.217 -14.103 2.221 1.00 2.10 C ATOM 94 CE1 TYR A 7 4.311 -16.065 2.576 1.00 33.43 C ATOM 95 CE2 TYR A 7 6.387 -15.341 1.632 1.00 52.12 C ATOM 96 CZ TYR A 7 5.431 -16.319 1.813 1.00 41.12 C ATOM 97 OH TYR A 7 5.595 -17.554 1.228 1.00 45.40 O ATOM 0 H TYR A 7 5.295 -10.340 4.884 1.00 33.32 H new ATOM 0 HA TYR A 7 4.634 -13.024 5.692 1.00 31.34 H new ATOM 0 HB2 TYR A 7 3.870 -12.171 3.555 1.00 42.13 H new ATOM 0 HB3 TYR A 7 5.499 -11.730 3.083 1.00 42.13 H new ATOM 0 HD1 TYR A 7 3.269 -14.629 3.756 1.00 33.15 H new ATOM 0 HD2 TYR A 7 6.967 -13.340 2.078 1.00 2.10 H new ATOM 0 HE1 TYR A 7 3.564 -16.833 2.716 1.00 33.43 H new ATOM 0 HE2 TYR A 7 7.263 -15.542 1.033 1.00 52.12 H new ATOM 0 HH TYR A 7 6.435 -17.568 0.724 1.00 45.40 H new ATOM 107 N GLU A 8 7.742 -12.164 5.121 1.00 31.41 N ATOM 108 CA GLU A 8 9.128 -12.600 5.251 1.00 15.42 C ATOM 109 C GLU A 8 9.411 -13.097 6.666 1.00 70.13 C ATOM 110 O GLU A 8 10.090 -14.105 6.856 1.00 62.51 O ATOM 111 CB GLU A 8 10.080 -11.455 4.901 1.00 1.50 C ATOM 112 CG GLU A 8 10.031 -11.048 3.438 1.00 65.33 C ATOM 113 CD GLU A 8 10.841 -11.972 2.549 1.00 71.24 C ATOM 114 OE1 GLU A 8 12.002 -12.267 2.900 1.00 62.43 O ATOM 115 OE2 GLU A 8 10.312 -12.400 1.501 1.00 30.12 O ATOM 0 H GLU A 8 7.629 -11.173 4.910 1.00 31.41 H new ATOM 0 HA GLU A 8 9.290 -13.424 4.556 1.00 15.42 H new ATOM 0 HB2 GLU A 8 9.837 -10.590 5.518 1.00 1.50 H new ATOM 0 HB3 GLU A 8 11.098 -11.751 5.153 1.00 1.50 H new ATOM 0 HG2 GLU A 8 8.994 -11.042 3.101 1.00 65.33 H new ATOM 0 HG3 GLU A 8 10.406 -10.030 3.335 1.00 65.33 H new ATOM 122 N ALA A 9 8.886 -12.381 7.655 1.00 72.33 N ATOM 123 CA ALA A 9 9.081 -12.750 9.051 1.00 15.24 C ATOM 124 C ALA A 9 8.256 -13.980 9.415 1.00 52.03 C ATOM 125 O ALA A 9 8.456 -14.586 10.468 1.00 43.30 O ATOM 126 CB ALA A 9 8.721 -11.584 9.960 1.00 12.31 C ATOM 0 H ALA A 9 8.323 -11.542 7.515 1.00 72.33 H new ATOM 0 HA ALA A 9 10.133 -12.996 9.192 1.00 15.24 H new ATOM 0 HB1 ALA A 9 8.871 -11.874 11.000 1.00 12.31 H new ATOM 0 HB2 ALA A 9 9.357 -10.730 9.726 1.00 12.31 H new ATOM 0 HB3 ALA A 9 7.677 -11.312 9.806 1.00 12.31 H new ATOM 132 N CYS A 10 7.327 -14.344 8.537 1.00 60.20 N ATOM 133 CA CYS A 10 6.470 -15.502 8.765 1.00 4.42 C ATOM 134 C CYS A 10 7.138 -16.780 8.266 1.00 42.54 C ATOM 135 O CYS A 10 7.150 -17.798 8.958 1.00 53.52 O ATOM 136 CB CYS A 10 5.123 -15.311 8.067 1.00 52.44 C ATOM 137 SG CYS A 10 4.043 -16.777 8.119 1.00 25.24 S ATOM 0 H CYS A 10 7.148 -13.854 7.661 1.00 60.20 H new ATOM 0 HA CYS A 10 6.305 -15.595 9.838 1.00 4.42 H new ATOM 0 HB2 CYS A 10 4.602 -14.473 8.530 1.00 52.44 H new ATOM 0 HB3 CYS A 10 5.301 -15.041 7.026 1.00 52.44 H new ATOM 142 N ARG A 11 7.693 -16.718 7.060 1.00 44.13 N ATOM 143 CA ARG A 11 8.362 -17.870 6.467 1.00 42.32 C ATOM 144 C ARG A 11 9.662 -18.182 7.203 1.00 35.42 C ATOM 145 O ARG A 11 10.133 -19.320 7.197 1.00 14.22 O ATOM 146 CB ARG A 11 8.652 -17.612 4.987 1.00 74.12 C ATOM 147 CG ARG A 11 9.803 -16.648 4.750 1.00 34.11 C ATOM 148 CD ARG A 11 11.095 -17.388 4.442 1.00 73.32 C ATOM 149 NE ARG A 11 11.238 -17.668 3.016 1.00 61.53 N ATOM 150 CZ ARG A 11 11.556 -16.746 2.114 1.00 74.32 C ATOM 151 NH1 ARG A 11 11.762 -15.491 2.488 1.00 21.44 N ATOM 152 NH2 ARG A 11 11.668 -17.079 0.834 1.00 15.11 N ATOM 0 H ARG A 11 7.693 -15.883 6.475 1.00 44.13 H new ATOM 0 HA ARG A 11 7.698 -18.730 6.556 1.00 42.32 H new ATOM 0 HB2 ARG A 11 8.877 -18.560 4.499 1.00 74.12 H new ATOM 0 HB3 ARG A 11 7.754 -17.215 4.513 1.00 74.12 H new ATOM 0 HG2 ARG A 11 9.557 -15.983 3.922 1.00 34.11 H new ATOM 0 HG3 ARG A 11 9.942 -16.022 5.631 1.00 34.11 H new ATOM 0 HD2 ARG A 11 11.943 -16.794 4.782 1.00 73.32 H new ATOM 0 HD3 ARG A 11 11.118 -18.324 5.000 1.00 73.32 H new ATOM 0 HE ARG A 11 11.085 -18.624 2.695 1.00 61.53 H new ATOM 0 HH11 ARG A 11 11.676 -15.231 3.471 1.00 21.44 H new ATOM 0 HH12 ARG A 11 12.006 -14.785 1.793 1.00 21.44 H new ATOM 0 HH21 ARG A 11 11.510 -18.043 0.542 1.00 15.11 H new ATOM 0 HH22 ARG A 11 11.912 -16.370 0.142 1.00 15.11 H new ATOM 166 N VAL A 12 10.236 -17.165 7.837 1.00 45.04 N ATOM 167 CA VAL A 12 11.481 -17.331 8.578 1.00 12.11 C ATOM 168 C VAL A 12 11.214 -17.821 9.997 1.00 71.33 C ATOM 169 O VAL A 12 11.969 -18.630 10.537 1.00 35.20 O ATOM 170 CB VAL A 12 12.275 -16.013 8.643 1.00 24.13 C ATOM 171 CG1 VAL A 12 13.549 -16.197 9.455 1.00 53.42 C ATOM 172 CG2 VAL A 12 12.594 -15.514 7.242 1.00 13.41 C ATOM 0 H VAL A 12 9.859 -16.217 7.853 1.00 45.04 H new ATOM 0 HA VAL A 12 12.071 -18.076 8.044 1.00 12.11 H new ATOM 0 HB VAL A 12 11.660 -15.263 9.140 1.00 24.13 H new ATOM 0 HG11 VAL A 12 14.097 -15.256 9.490 1.00 53.42 H new ATOM 0 HG12 VAL A 12 13.293 -16.506 10.468 1.00 53.42 H new ATOM 0 HG13 VAL A 12 14.170 -16.961 8.989 1.00 53.42 H new ATOM 0 HG21 VAL A 12 13.155 -14.582 7.307 1.00 13.41 H new ATOM 0 HG22 VAL A 12 13.190 -16.261 6.717 1.00 13.41 H new ATOM 0 HG23 VAL A 12 11.666 -15.342 6.697 1.00 13.41 H new ATOM 182 N ARG A 13 10.135 -17.327 10.595 1.00 41.32 N ATOM 183 CA ARG A 13 9.769 -17.714 11.952 1.00 75.03 C ATOM 184 C ARG A 13 9.079 -19.075 11.961 1.00 54.01 C ATOM 185 O ARG A 13 9.268 -19.873 12.879 1.00 24.12 O ATOM 186 CB ARG A 13 8.851 -16.661 12.575 1.00 12.21 C ATOM 187 CG ARG A 13 9.579 -15.400 13.012 1.00 20.20 C ATOM 188 CD ARG A 13 10.561 -15.686 14.137 1.00 3.11 C ATOM 189 NE ARG A 13 11.905 -15.959 13.634 1.00 30.14 N ATOM 190 CZ ARG A 13 12.740 -15.014 13.217 1.00 12.11 C ATOM 191 NH1 ARG A 13 12.371 -13.741 13.243 1.00 40.43 N ATOM 192 NH2 ARG A 13 13.947 -15.342 12.773 1.00 14.54 N ATOM 0 H ARG A 13 9.499 -16.658 10.161 1.00 41.32 H new ATOM 0 HA ARG A 13 10.683 -17.785 12.542 1.00 75.03 H new ATOM 0 HB2 ARG A 13 8.078 -16.393 11.855 1.00 12.21 H new ATOM 0 HB3 ARG A 13 8.346 -17.096 13.437 1.00 12.21 H new ATOM 0 HG2 ARG A 13 10.112 -14.973 12.162 1.00 20.20 H new ATOM 0 HG3 ARG A 13 8.854 -14.655 13.341 1.00 20.20 H new ATOM 0 HD2 ARG A 13 10.594 -14.833 14.815 1.00 3.11 H new ATOM 0 HD3 ARG A 13 10.210 -16.540 14.716 1.00 3.11 H new ATOM 0 HE ARG A 13 12.220 -16.929 13.601 1.00 30.14 H new ATOM 0 HH11 ARG A 13 11.444 -13.486 13.584 1.00 40.43 H new ATOM 0 HH12 ARG A 13 13.014 -13.017 12.922 1.00 40.43 H new ATOM 0 HH21 ARG A 13 14.234 -16.321 12.752 1.00 14.54 H new ATOM 0 HH22 ARG A 13 14.587 -14.616 12.453 1.00 14.54 H new ATOM 206 N CYS A 14 8.277 -19.333 10.933 1.00 13.02 N ATOM 207 CA CYS A 14 7.557 -20.596 10.822 1.00 22.13 C ATOM 208 C CYS A 14 8.513 -21.740 10.496 1.00 42.20 C ATOM 209 O CYS A 14 8.501 -22.778 11.156 1.00 64.40 O ATOM 210 CB CYS A 14 6.475 -20.498 9.745 1.00 43.10 C ATOM 211 SG CYS A 14 5.242 -21.837 9.805 1.00 23.52 S ATOM 0 H CYS A 14 8.109 -18.684 10.165 1.00 13.02 H new ATOM 0 HA CYS A 14 7.085 -20.802 11.783 1.00 22.13 H new ATOM 0 HB2 CYS A 14 5.962 -19.542 9.847 1.00 43.10 H new ATOM 0 HB3 CYS A 14 6.952 -20.501 8.765 1.00 43.10 H new ATOM 216 N GLN A 15 9.339 -21.540 9.474 1.00 2.11 N ATOM 217 CA GLN A 15 10.301 -22.555 9.060 1.00 1.42 C ATOM 218 C GLN A 15 11.142 -23.022 10.243 1.00 4.14 C ATOM 219 O GLN A 15 11.527 -24.189 10.323 1.00 41.34 O ATOM 220 CB GLN A 15 11.209 -22.007 7.958 1.00 64.00 C ATOM 221 CG GLN A 15 12.184 -20.946 8.444 1.00 53.04 C ATOM 222 CD GLN A 15 13.128 -20.478 7.354 1.00 71.12 C ATOM 223 OE1 GLN A 15 12.776 -20.466 6.174 1.00 34.30 O ATOM 224 NE2 GLN A 15 14.336 -20.089 7.744 1.00 40.21 N ATOM 0 H GLN A 15 9.362 -20.685 8.918 1.00 2.11 H new ATOM 0 HA GLN A 15 9.746 -23.409 8.672 1.00 1.42 H new ATOM 0 HB2 GLN A 15 11.771 -22.831 7.519 1.00 64.00 H new ATOM 0 HB3 GLN A 15 10.591 -21.585 7.166 1.00 64.00 H new ATOM 0 HG2 GLN A 15 11.625 -20.092 8.826 1.00 53.04 H new ATOM 0 HG3 GLN A 15 12.765 -21.345 9.276 1.00 53.04 H new ATOM 0 HE21 GLN A 15 14.586 -20.115 8.733 1.00 40.21 H new ATOM 0 HE22 GLN A 15 15.014 -19.764 7.055 1.00 40.21 H new ATOM 233 N VAL A 16 11.425 -22.103 11.162 1.00 62.34 N ATOM 234 CA VAL A 16 12.221 -22.421 12.341 1.00 34.35 C ATOM 235 C VAL A 16 11.333 -22.863 13.500 1.00 42.12 C ATOM 236 O VAL A 16 11.777 -23.577 14.398 1.00 63.31 O ATOM 237 CB VAL A 16 13.068 -21.215 12.789 1.00 72.30 C ATOM 238 CG1 VAL A 16 12.174 -20.092 13.293 1.00 61.32 C ATOM 239 CG2 VAL A 16 14.066 -21.633 13.858 1.00 63.53 C ATOM 0 H VAL A 16 11.115 -21.133 11.112 1.00 62.34 H new ATOM 0 HA VAL A 16 12.886 -23.239 12.063 1.00 34.35 H new ATOM 0 HB VAL A 16 13.625 -20.845 11.928 1.00 72.30 H new ATOM 0 HG11 VAL A 16 12.790 -19.249 13.605 1.00 61.32 H new ATOM 0 HG12 VAL A 16 11.503 -19.775 12.495 1.00 61.32 H new ATOM 0 HG13 VAL A 16 11.588 -20.446 14.141 1.00 61.32 H new ATOM 0 HG21 VAL A 16 14.656 -20.769 14.163 1.00 63.53 H new ATOM 0 HG22 VAL A 16 13.530 -22.029 14.721 1.00 63.53 H new ATOM 0 HG23 VAL A 16 14.728 -22.401 13.458 1.00 63.53 H new ATOM 249 N ALA A 17 10.076 -22.433 13.472 1.00 10.11 N ATOM 250 CA ALA A 17 9.125 -22.786 14.518 1.00 14.15 C ATOM 251 C ALA A 17 8.850 -24.286 14.527 1.00 11.23 C ATOM 252 O ALA A 17 8.633 -24.880 15.583 1.00 2.40 O ATOM 253 CB ALA A 17 7.828 -22.011 14.336 1.00 10.13 C ATOM 0 H ALA A 17 9.693 -21.840 12.736 1.00 10.11 H new ATOM 0 HA ALA A 17 9.564 -22.518 15.479 1.00 14.15 H new ATOM 0 HB1 ALA A 17 7.127 -22.285 15.124 1.00 10.13 H new ATOM 0 HB2 ALA A 17 8.033 -20.942 14.388 1.00 10.13 H new ATOM 0 HB3 ALA A 17 7.394 -22.251 13.365 1.00 10.13 H new ATOM 259 N GLU A 18 8.860 -24.892 13.344 1.00 11.30 N ATOM 260 CA GLU A 18 8.610 -26.323 13.217 1.00 11.32 C ATOM 261 C GLU A 18 9.562 -26.954 12.206 1.00 44.22 C ATOM 262 O GLU A 18 10.009 -26.298 11.264 1.00 62.31 O ATOM 263 CB GLU A 18 7.161 -26.574 12.795 1.00 33.44 C ATOM 264 CG GLU A 18 6.146 -25.784 13.604 1.00 55.24 C ATOM 265 CD GLU A 18 4.733 -26.309 13.440 1.00 74.52 C ATOM 266 OE1 GLU A 18 4.422 -27.367 14.027 1.00 11.23 O ATOM 267 OE2 GLU A 18 3.938 -25.664 12.724 1.00 22.34 O ATOM 0 H GLU A 18 9.038 -24.415 12.460 1.00 11.30 H new ATOM 0 HA GLU A 18 8.783 -26.784 14.189 1.00 11.32 H new ATOM 0 HB2 GLU A 18 7.049 -26.321 11.741 1.00 33.44 H new ATOM 0 HB3 GLU A 18 6.942 -27.637 12.892 1.00 33.44 H new ATOM 0 HG2 GLU A 18 6.422 -25.817 14.658 1.00 55.24 H new ATOM 0 HG3 GLU A 18 6.179 -24.738 13.299 1.00 55.24 H new ATOM 274 N HIS A 19 9.870 -28.231 12.408 1.00 34.22 N ATOM 275 CA HIS A 19 10.769 -28.952 11.514 1.00 22.15 C ATOM 276 C HIS A 19 10.022 -30.047 10.759 1.00 41.11 C ATOM 277 O HIS A 19 9.595 -31.040 11.347 1.00 54.45 O ATOM 278 CB HIS A 19 11.928 -29.561 12.305 1.00 75.20 C ATOM 279 CG HIS A 19 12.964 -28.561 12.716 1.00 52.13 C ATOM 280 ND1 HIS A 19 12.780 -27.668 13.750 1.00 32.35 N ATOM 281 CD2 HIS A 19 14.202 -28.316 12.226 1.00 74.54 C ATOM 282 CE1 HIS A 19 13.859 -26.917 13.878 1.00 52.21 C ATOM 283 NE2 HIS A 19 14.737 -27.290 12.965 1.00 71.33 N ATOM 0 H HIS A 19 9.510 -28.788 13.183 1.00 34.22 H new ATOM 0 HA HIS A 19 11.167 -28.242 10.789 1.00 22.15 H new ATOM 0 HB2 HIS A 19 11.532 -30.049 13.196 1.00 75.20 H new ATOM 0 HB3 HIS A 19 12.402 -30.335 11.701 1.00 75.20 H new ATOM 0 HD2 HIS A 19 14.680 -28.832 11.406 1.00 74.54 H new ATOM 0 HE1 HIS A 19 13.999 -26.131 14.606 1.00 52.21 H new ATOM 0 HE2 HIS A 19 15.662 -26.882 12.831 1.00 71.33 H new ATOM 291 N GLY A 20 9.868 -29.858 9.452 1.00 52.13 N ATOM 292 CA GLY A 20 9.171 -30.837 8.638 1.00 43.13 C ATOM 293 C GLY A 20 8.833 -30.308 7.258 1.00 63.52 C ATOM 294 O GLY A 20 8.221 -29.249 7.123 1.00 31.05 O ATOM 0 H GLY A 20 10.213 -29.045 8.942 1.00 52.13 H new ATOM 0 HA2 GLY A 20 9.789 -31.730 8.540 1.00 43.13 H new ATOM 0 HA3 GLY A 20 8.253 -31.138 9.143 1.00 43.13 H new ATOM 298 N VAL A 21 9.235 -31.047 6.228 1.00 35.32 N ATOM 299 CA VAL A 21 8.971 -30.647 4.851 1.00 1.02 C ATOM 300 C VAL A 21 7.487 -30.374 4.632 1.00 22.45 C ATOM 301 O VAL A 21 7.115 -29.537 3.812 1.00 52.33 O ATOM 302 CB VAL A 21 9.436 -31.725 3.854 1.00 22.24 C ATOM 303 CG1 VAL A 21 8.582 -32.977 3.985 1.00 51.04 C ATOM 304 CG2 VAL A 21 9.396 -31.188 2.432 1.00 50.22 C ATOM 0 H VAL A 21 9.745 -31.926 6.322 1.00 35.32 H new ATOM 0 HA VAL A 21 9.536 -29.731 4.674 1.00 1.02 H new ATOM 0 HB VAL A 21 10.467 -31.991 4.088 1.00 22.24 H new ATOM 0 HG11 VAL A 21 8.925 -33.728 3.273 1.00 51.04 H new ATOM 0 HG12 VAL A 21 8.668 -33.371 4.998 1.00 51.04 H new ATOM 0 HG13 VAL A 21 7.541 -32.730 3.779 1.00 51.04 H new ATOM 0 HG21 VAL A 21 9.728 -31.963 1.741 1.00 50.22 H new ATOM 0 HG22 VAL A 21 8.377 -30.892 2.183 1.00 50.22 H new ATOM 0 HG23 VAL A 21 10.055 -30.323 2.351 1.00 50.22 H new ATOM 314 N GLU A 22 6.645 -31.088 5.373 1.00 14.41 N ATOM 315 CA GLU A 22 5.200 -30.922 5.259 1.00 23.12 C ATOM 316 C GLU A 22 4.733 -29.683 6.017 1.00 2.05 C ATOM 317 O GLU A 22 3.919 -28.907 5.518 1.00 51.35 O ATOM 318 CB GLU A 22 4.479 -32.162 5.792 1.00 11.23 C ATOM 319 CG GLU A 22 4.681 -33.399 4.934 1.00 35.42 C ATOM 320 CD GLU A 22 4.388 -33.147 3.468 1.00 14.20 C ATOM 321 OE1 GLU A 22 3.354 -32.512 3.171 1.00 10.31 O ATOM 322 OE2 GLU A 22 5.191 -33.584 2.618 1.00 40.10 O ATOM 0 H GLU A 22 6.938 -31.786 6.057 1.00 14.41 H new ATOM 0 HA GLU A 22 4.956 -30.794 4.204 1.00 23.12 H new ATOM 0 HB2 GLU A 22 4.830 -32.370 6.803 1.00 11.23 H new ATOM 0 HB3 GLU A 22 3.412 -31.949 5.863 1.00 11.23 H new ATOM 0 HG2 GLU A 22 5.709 -33.747 5.041 1.00 35.42 H new ATOM 0 HG3 GLU A 22 4.035 -34.198 5.298 1.00 35.42 H new ATOM 329 N ARG A 23 5.254 -29.505 7.227 1.00 23.30 N ATOM 330 CA ARG A 23 4.890 -28.362 8.056 1.00 71.35 C ATOM 331 C ARG A 23 5.339 -27.056 7.407 1.00 14.12 C ATOM 332 O ARG A 23 4.707 -26.015 7.586 1.00 1.12 O ATOM 333 CB ARG A 23 5.513 -28.494 9.446 1.00 21.24 C ATOM 334 CG ARG A 23 4.755 -29.437 10.366 1.00 23.34 C ATOM 335 CD ARG A 23 5.209 -30.877 10.184 1.00 75.41 C ATOM 336 NE ARG A 23 4.384 -31.811 10.946 1.00 24.43 N ATOM 337 CZ ARG A 23 4.408 -33.127 10.768 1.00 63.54 C ATOM 338 NH1 ARG A 23 5.211 -33.662 9.858 1.00 51.25 N ATOM 339 NH2 ARG A 23 3.629 -33.912 11.501 1.00 74.04 N ATOM 0 H ARG A 23 5.930 -30.138 7.655 1.00 23.30 H new ATOM 0 HA ARG A 23 3.804 -28.346 8.153 1.00 71.35 H new ATOM 0 HB2 ARG A 23 6.539 -28.847 9.343 1.00 21.24 H new ATOM 0 HB3 ARG A 23 5.560 -27.508 9.909 1.00 21.24 H new ATOM 0 HG2 ARG A 23 4.906 -29.135 11.402 1.00 23.34 H new ATOM 0 HG3 ARG A 23 3.686 -29.363 10.164 1.00 23.34 H new ATOM 0 HD2 ARG A 23 5.170 -31.138 9.127 1.00 75.41 H new ATOM 0 HD3 ARG A 23 6.248 -30.972 10.498 1.00 75.41 H new ATOM 0 HE ARG A 23 3.755 -31.432 11.654 1.00 24.43 H new ATOM 0 HH11 ARG A 23 5.812 -33.062 9.293 1.00 51.25 H new ATOM 0 HH12 ARG A 23 5.227 -34.673 9.723 1.00 51.25 H new ATOM 0 HH21 ARG A 23 3.010 -33.505 12.203 1.00 74.04 H new ATOM 0 HH22 ARG A 23 3.649 -34.922 11.363 1.00 74.04 H new ATOM 353 N GLN A 24 6.432 -27.120 6.655 1.00 44.31 N ATOM 354 CA GLN A 24 6.966 -25.941 5.982 1.00 74.44 C ATOM 355 C GLN A 24 6.096 -25.555 4.790 1.00 74.10 C ATOM 356 O GLN A 24 5.732 -24.390 4.626 1.00 20.33 O ATOM 357 CB GLN A 24 8.401 -26.198 5.518 1.00 33.34 C ATOM 358 CG GLN A 24 9.432 -25.336 6.228 1.00 65.41 C ATOM 359 CD GLN A 24 10.106 -26.060 7.377 1.00 4.21 C ATOM 360 OE1 GLN A 24 11.278 -26.430 7.292 1.00 53.45 O ATOM 361 NE2 GLN A 24 9.368 -26.266 8.462 1.00 43.44 N ATOM 0 H GLN A 24 6.965 -27.975 6.496 1.00 44.31 H new ATOM 0 HA GLN A 24 6.964 -25.115 6.694 1.00 74.44 H new ATOM 0 HB2 GLN A 24 8.644 -27.248 5.680 1.00 33.34 H new ATOM 0 HB3 GLN A 24 8.465 -26.017 4.445 1.00 33.34 H new ATOM 0 HG2 GLN A 24 10.188 -25.016 5.511 1.00 65.41 H new ATOM 0 HG3 GLN A 24 8.949 -24.435 6.605 1.00 65.41 H new ATOM 0 HE21 GLN A 24 8.401 -25.943 8.490 1.00 43.44 H new ATOM 0 HE22 GLN A 24 9.768 -26.747 9.267 1.00 43.44 H new ATOM 370 N ARG A 25 5.766 -26.540 3.961 1.00 52.35 N ATOM 371 CA ARG A 25 4.940 -26.302 2.783 1.00 72.11 C ATOM 372 C ARG A 25 3.523 -25.901 3.184 1.00 4.13 C ATOM 373 O ARG A 25 2.955 -24.958 2.633 1.00 1.25 O ATOM 374 CB ARG A 25 4.897 -27.553 1.903 1.00 10.20 C ATOM 375 CG ARG A 25 5.569 -27.370 0.552 1.00 74.12 C ATOM 376 CD ARG A 25 6.199 -28.665 0.063 1.00 11.04 C ATOM 377 NE ARG A 25 6.053 -28.835 -1.380 1.00 14.42 N ATOM 378 CZ ARG A 25 4.901 -29.130 -1.972 1.00 52.10 C ATOM 379 NH1 ARG A 25 3.801 -29.287 -1.249 1.00 12.03 N ATOM 380 NH2 ARG A 25 4.848 -29.268 -3.291 1.00 32.24 N ATOM 0 H ARG A 25 6.058 -27.510 4.083 1.00 52.35 H new ATOM 0 HA ARG A 25 5.385 -25.483 2.218 1.00 72.11 H new ATOM 0 HB2 ARG A 25 5.380 -28.375 2.431 1.00 10.20 H new ATOM 0 HB3 ARG A 25 3.858 -27.841 1.746 1.00 10.20 H new ATOM 0 HG2 ARG A 25 4.836 -27.023 -0.176 1.00 74.12 H new ATOM 0 HG3 ARG A 25 6.334 -26.597 0.627 1.00 74.12 H new ATOM 0 HD2 ARG A 25 7.257 -28.674 0.324 1.00 11.04 H new ATOM 0 HD3 ARG A 25 5.737 -29.509 0.576 1.00 11.04 H new ATOM 0 HE ARG A 25 6.881 -28.721 -1.965 1.00 14.42 H new ATOM 0 HH11 ARG A 25 3.838 -29.181 -0.235 1.00 12.03 H new ATOM 0 HH12 ARG A 25 2.918 -29.513 -1.707 1.00 12.03 H new ATOM 0 HH21 ARG A 25 5.692 -29.148 -3.851 1.00 32.24 H new ATOM 0 HH22 ARG A 25 3.963 -29.495 -3.745 1.00 32.24 H new ATOM 394 N ARG A 26 2.959 -26.624 4.147 1.00 44.54 N ATOM 395 CA ARG A 26 1.609 -26.344 4.620 1.00 22.13 C ATOM 396 C ARG A 26 1.520 -24.941 5.213 1.00 45.34 C ATOM 397 O ARG A 26 0.520 -24.244 5.039 1.00 31.13 O ATOM 398 CB ARG A 26 1.189 -27.378 5.666 1.00 34.23 C ATOM 399 CG ARG A 26 -0.237 -27.198 6.162 1.00 3.34 C ATOM 400 CD ARG A 26 -0.658 -28.340 7.074 1.00 53.15 C ATOM 401 NE ARG A 26 -2.090 -28.312 7.359 1.00 73.31 N ATOM 402 CZ ARG A 26 -2.750 -29.328 7.905 1.00 55.51 C ATOM 403 NH1 ARG A 26 -2.111 -30.444 8.223 1.00 25.22 N ATOM 404 NH2 ARG A 26 -4.054 -29.227 8.134 1.00 5.41 N ATOM 0 H ARG A 26 3.416 -27.407 4.614 1.00 44.54 H new ATOM 0 HA ARG A 26 0.933 -26.403 3.767 1.00 22.13 H new ATOM 0 HB2 ARG A 26 1.293 -28.376 5.240 1.00 34.23 H new ATOM 0 HB3 ARG A 26 1.870 -27.321 6.515 1.00 34.23 H new ATOM 0 HG2 ARG A 26 -0.320 -26.253 6.699 1.00 3.34 H new ATOM 0 HG3 ARG A 26 -0.915 -27.142 5.311 1.00 3.34 H new ATOM 0 HD2 ARG A 26 -0.400 -29.291 6.608 1.00 53.15 H new ATOM 0 HD3 ARG A 26 -0.101 -28.282 8.009 1.00 53.15 H new ATOM 0 HE ARG A 26 -2.612 -27.467 7.126 1.00 73.31 H new ATOM 0 HH11 ARG A 26 -1.109 -30.525 8.049 1.00 25.22 H new ATOM 0 HH12 ARG A 26 -2.621 -31.222 8.642 1.00 25.22 H new ATOM 0 HH21 ARG A 26 -4.550 -28.369 7.891 1.00 5.41 H new ATOM 0 HH22 ARG A 26 -4.560 -30.007 8.553 1.00 5.41 H new ATOM 418 N CYS A 27 2.573 -24.532 5.913 1.00 42.01 N ATOM 419 CA CYS A 27 2.615 -23.213 6.532 1.00 0.21 C ATOM 420 C CYS A 27 2.784 -22.122 5.478 1.00 35.21 C ATOM 421 O CYS A 27 2.349 -20.987 5.671 1.00 21.11 O ATOM 422 CB CYS A 27 3.758 -23.138 7.546 1.00 23.41 C ATOM 423 SG CYS A 27 3.995 -21.488 8.280 1.00 50.10 S ATOM 0 H CYS A 27 3.409 -25.096 6.066 1.00 42.01 H new ATOM 0 HA CYS A 27 1.669 -23.052 7.048 1.00 0.21 H new ATOM 0 HB2 CYS A 27 3.568 -23.855 8.345 1.00 23.41 H new ATOM 0 HB3 CYS A 27 4.683 -23.443 7.057 1.00 23.41 H new ATOM 428 N GLN A 28 3.417 -22.476 4.364 1.00 32.24 N ATOM 429 CA GLN A 28 3.643 -21.528 3.280 1.00 12.54 C ATOM 430 C GLN A 28 2.330 -21.157 2.599 1.00 52.22 C ATOM 431 O GLN A 28 2.055 -19.981 2.360 1.00 34.33 O ATOM 432 CB GLN A 28 4.615 -22.114 2.256 1.00 63.03 C ATOM 433 CG GLN A 28 6.076 -21.852 2.584 1.00 3.00 C ATOM 434 CD GLN A 28 7.016 -22.792 1.855 1.00 40.34 C ATOM 435 OE1 GLN A 28 7.194 -22.691 0.640 1.00 4.24 O ATOM 436 NE2 GLN A 28 7.624 -23.713 2.593 1.00 15.12 N ATOM 0 H GLN A 28 3.782 -23.412 4.189 1.00 32.24 H new ATOM 0 HA GLN A 28 4.078 -20.624 3.706 1.00 12.54 H new ATOM 0 HB2 GLN A 28 4.454 -23.190 2.189 1.00 63.03 H new ATOM 0 HB3 GLN A 28 4.391 -21.696 1.274 1.00 63.03 H new ATOM 0 HG2 GLN A 28 6.324 -20.823 2.324 1.00 3.00 H new ATOM 0 HG3 GLN A 28 6.227 -21.955 3.659 1.00 3.00 H new ATOM 0 HE21 GLN A 28 7.447 -23.761 3.596 1.00 15.12 H new ATOM 0 HE22 GLN A 28 8.268 -24.373 2.157 1.00 15.12 H new ATOM 445 N GLN A 29 1.524 -22.167 2.288 1.00 63.21 N ATOM 446 CA GLN A 29 0.241 -21.946 1.633 1.00 74.34 C ATOM 447 C GLN A 29 -0.723 -21.211 2.557 1.00 13.54 C ATOM 448 O GLN A 29 -1.478 -20.341 2.120 1.00 24.25 O ATOM 449 CB GLN A 29 -0.370 -23.280 1.197 1.00 45.31 C ATOM 450 CG GLN A 29 -0.518 -24.280 2.331 1.00 20.54 C ATOM 451 CD GLN A 29 -1.120 -25.595 1.875 1.00 11.22 C ATOM 452 OE1 GLN A 29 -2.278 -25.895 2.168 1.00 63.40 O ATOM 453 NE2 GLN A 29 -0.336 -26.387 1.154 1.00 43.25 N ATOM 0 H GLN A 29 1.737 -23.146 2.479 1.00 63.21 H new ATOM 0 HA GLN A 29 0.414 -21.328 0.752 1.00 74.34 H new ATOM 0 HB2 GLN A 29 -1.350 -23.095 0.757 1.00 45.31 H new ATOM 0 HB3 GLN A 29 0.253 -23.718 0.417 1.00 45.31 H new ATOM 0 HG2 GLN A 29 0.460 -24.467 2.775 1.00 20.54 H new ATOM 0 HG3 GLN A 29 -1.145 -23.849 3.111 1.00 20.54 H new ATOM 0 HE21 GLN A 29 0.617 -26.098 0.935 1.00 43.25 H new ATOM 0 HE22 GLN A 29 -0.687 -27.284 0.819 1.00 43.25 H new ATOM 462 N VAL A 30 -0.694 -21.565 3.838 1.00 24.02 N ATOM 463 CA VAL A 30 -1.564 -20.938 4.825 1.00 12.14 C ATOM 464 C VAL A 30 -1.134 -19.502 5.105 1.00 61.34 C ATOM 465 O VAL A 30 -1.941 -18.575 5.033 1.00 35.44 O ATOM 466 CB VAL A 30 -1.572 -21.726 6.149 1.00 61.45 C ATOM 467 CG1 VAL A 30 -2.461 -21.040 7.174 1.00 30.12 C ATOM 468 CG2 VAL A 30 -2.025 -23.159 5.912 1.00 61.22 C ATOM 0 H VAL A 30 -0.077 -22.283 4.216 1.00 24.02 H new ATOM 0 HA VAL A 30 -2.569 -20.938 4.404 1.00 12.14 H new ATOM 0 HB VAL A 30 -0.556 -21.750 6.544 1.00 61.45 H new ATOM 0 HG11 VAL A 30 -2.454 -21.611 8.102 1.00 30.12 H new ATOM 0 HG12 VAL A 30 -2.087 -20.034 7.364 1.00 30.12 H new ATOM 0 HG13 VAL A 30 -3.480 -20.982 6.791 1.00 30.12 H new ATOM 0 HG21 VAL A 30 -2.025 -23.702 6.857 1.00 61.22 H new ATOM 0 HG22 VAL A 30 -3.032 -23.158 5.494 1.00 61.22 H new ATOM 0 HG23 VAL A 30 -1.343 -23.645 5.214 1.00 61.22 H new ATOM 478 N CYS A 31 0.144 -19.325 5.422 1.00 1.42 N ATOM 479 CA CYS A 31 0.684 -18.002 5.712 1.00 13.24 C ATOM 480 C CYS A 31 0.452 -17.051 4.542 1.00 41.05 C ATOM 481 O CYS A 31 0.104 -15.887 4.735 1.00 44.42 O ATOM 482 CB CYS A 31 2.180 -18.095 6.020 1.00 15.51 C ATOM 483 SG CYS A 31 2.975 -16.486 6.336 1.00 72.23 S ATOM 0 H CYS A 31 0.825 -20.081 5.485 1.00 1.42 H new ATOM 0 HA CYS A 31 0.164 -17.608 6.585 1.00 13.24 H new ATOM 0 HB2 CYS A 31 2.322 -18.736 6.890 1.00 15.51 H new ATOM 0 HB3 CYS A 31 2.683 -18.579 5.183 1.00 15.51 H new ATOM 488 N GLU A 32 0.647 -17.557 3.328 1.00 64.02 N ATOM 489 CA GLU A 32 0.460 -16.752 2.126 1.00 22.33 C ATOM 490 C GLU A 32 -1.012 -16.400 1.931 1.00 3.24 C ATOM 491 O GLU A 32 -1.354 -15.256 1.632 1.00 1.41 O ATOM 492 CB GLU A 32 0.984 -17.500 0.898 1.00 12.02 C ATOM 493 CG GLU A 32 1.068 -16.637 -0.350 1.00 32.14 C ATOM 494 CD GLU A 32 1.306 -17.451 -1.607 1.00 3.03 C ATOM 495 OE1 GLU A 32 0.352 -18.103 -2.080 1.00 41.25 O ATOM 496 OE2 GLU A 32 2.446 -17.436 -2.116 1.00 61.42 O ATOM 0 H GLU A 32 0.934 -18.520 3.151 1.00 64.02 H new ATOM 0 HA GLU A 32 1.024 -15.827 2.247 1.00 22.33 H new ATOM 0 HB2 GLU A 32 1.974 -17.899 1.121 1.00 12.02 H new ATOM 0 HB3 GLU A 32 0.334 -18.352 0.697 1.00 12.02 H new ATOM 0 HG2 GLU A 32 0.143 -16.070 -0.458 1.00 32.14 H new ATOM 0 HG3 GLU A 32 1.874 -15.913 -0.233 1.00 32.14 H new ATOM 503 N LYS A 33 -1.879 -17.392 2.103 1.00 51.43 N ATOM 504 CA LYS A 33 -3.315 -17.189 1.947 1.00 44.20 C ATOM 505 C LYS A 33 -3.797 -16.027 2.810 1.00 22.54 C ATOM 506 O LYS A 33 -4.751 -15.334 2.458 1.00 43.34 O ATOM 507 CB LYS A 33 -4.074 -18.464 2.319 1.00 71.33 C ATOM 508 CG LYS A 33 -5.580 -18.278 2.385 1.00 10.03 C ATOM 509 CD LYS A 33 -6.280 -19.551 2.830 1.00 33.01 C ATOM 510 CE LYS A 33 -7.758 -19.530 2.470 1.00 42.54 C ATOM 511 NZ LYS A 33 -8.421 -20.828 2.771 1.00 33.15 N ATOM 0 H LYS A 33 -1.612 -18.345 2.351 1.00 51.43 H new ATOM 0 HA LYS A 33 -3.512 -16.948 0.902 1.00 44.20 H new ATOM 0 HB2 LYS A 33 -3.844 -19.240 1.589 1.00 71.33 H new ATOM 0 HB3 LYS A 33 -3.718 -18.820 3.286 1.00 71.33 H new ATOM 0 HG2 LYS A 33 -5.818 -17.470 3.077 1.00 10.03 H new ATOM 0 HG3 LYS A 33 -5.954 -17.979 1.406 1.00 10.03 H new ATOM 0 HD2 LYS A 33 -5.803 -20.412 2.362 1.00 33.01 H new ATOM 0 HD3 LYS A 33 -6.169 -19.671 3.908 1.00 33.01 H new ATOM 0 HE2 LYS A 33 -8.255 -18.732 3.022 1.00 42.54 H new ATOM 0 HE3 LYS A 33 -7.870 -19.302 1.410 1.00 42.54 H new ATOM 0 HZ1 LYS A 33 -9.427 -20.773 2.512 1.00 33.15 H new ATOM 0 HZ2 LYS A 33 -7.964 -21.586 2.225 1.00 33.15 H new ATOM 0 HZ3 LYS A 33 -8.336 -21.034 3.787 1.00 33.15 H new ATOM 525 N ARG A 34 -3.131 -15.821 3.942 1.00 41.12 N ATOM 526 CA ARG A 34 -3.492 -14.743 4.855 1.00 61.20 C ATOM 527 C ARG A 34 -2.957 -13.405 4.355 1.00 41.43 C ATOM 528 O ARG A 34 -3.649 -12.387 4.411 1.00 71.24 O ATOM 529 CB ARG A 34 -2.949 -15.030 6.256 1.00 0.01 C ATOM 530 CG ARG A 34 -3.805 -16.000 7.054 1.00 2.02 C ATOM 531 CD ARG A 34 -3.057 -16.536 8.265 1.00 33.20 C ATOM 532 NE ARG A 34 -3.934 -17.285 9.162 1.00 64.23 N ATOM 533 CZ ARG A 34 -4.806 -16.713 9.984 1.00 71.01 C ATOM 534 NH1 ARG A 34 -4.918 -15.392 10.022 1.00 34.52 N ATOM 535 NH2 ARG A 34 -5.569 -17.462 10.770 1.00 61.34 N ATOM 0 H ARG A 34 -2.339 -16.386 4.248 1.00 41.12 H new ATOM 0 HA ARG A 34 -4.580 -14.686 4.898 1.00 61.20 H new ATOM 0 HB2 ARG A 34 -1.941 -15.435 6.170 1.00 0.01 H new ATOM 0 HB3 ARG A 34 -2.870 -14.092 6.805 1.00 0.01 H new ATOM 0 HG2 ARG A 34 -4.717 -15.499 7.380 1.00 2.02 H new ATOM 0 HG3 ARG A 34 -4.108 -16.830 6.416 1.00 2.02 H new ATOM 0 HD2 ARG A 34 -2.243 -17.180 7.933 1.00 33.20 H new ATOM 0 HD3 ARG A 34 -2.605 -15.706 8.809 1.00 33.20 H new ATOM 0 HE ARG A 34 -3.873 -18.303 9.156 1.00 64.23 H new ATOM 0 HH11 ARG A 34 -4.334 -14.813 9.419 1.00 34.52 H new ATOM 0 HH12 ARG A 34 -5.589 -14.955 10.654 1.00 34.52 H new ATOM 0 HH21 ARG A 34 -5.486 -18.478 10.743 1.00 61.34 H new ATOM 0 HH22 ARG A 34 -6.238 -17.021 11.401 1.00 61.34 H new ATOM 549 N LEU A 35 -1.722 -13.412 3.867 1.00 65.45 N ATOM 550 CA LEU A 35 -1.093 -12.199 3.356 1.00 3.14 C ATOM 551 C LEU A 35 -1.875 -11.636 2.175 1.00 53.45 C ATOM 552 O LEU A 35 -2.013 -10.421 2.031 1.00 44.33 O ATOM 553 CB LEU A 35 0.350 -12.486 2.937 1.00 21.11 C ATOM 554 CG LEU A 35 1.076 -11.354 2.210 1.00 53.43 C ATOM 555 CD1 LEU A 35 1.449 -10.247 3.183 1.00 3.24 C ATOM 556 CD2 LEU A 35 2.314 -11.883 1.500 1.00 14.51 C ATOM 0 H LEU A 35 -1.136 -14.245 3.814 1.00 65.45 H new ATOM 0 HA LEU A 35 -1.092 -11.457 4.154 1.00 3.14 H new ATOM 0 HB2 LEU A 35 0.922 -12.744 3.829 1.00 21.11 H new ATOM 0 HB3 LEU A 35 0.352 -13.365 2.292 1.00 21.11 H new ATOM 0 HG LEU A 35 0.402 -10.939 1.461 1.00 53.43 H new ATOM 0 HD11 LEU A 35 1.965 -9.450 2.647 1.00 3.24 H new ATOM 0 HD12 LEU A 35 0.545 -9.848 3.644 1.00 3.24 H new ATOM 0 HD13 LEU A 35 2.105 -10.648 3.956 1.00 3.24 H new ATOM 0 HD21 LEU A 35 2.818 -11.063 0.988 1.00 14.51 H new ATOM 0 HD22 LEU A 35 2.991 -12.326 2.231 1.00 14.51 H new ATOM 0 HD23 LEU A 35 2.021 -12.640 0.772 1.00 14.51 H new ATOM 568 N ARG A 36 -2.388 -12.527 1.332 1.00 0.33 N ATOM 569 CA ARG A 36 -3.158 -12.118 0.164 1.00 61.45 C ATOM 570 C ARG A 36 -4.538 -11.611 0.572 1.00 43.34 C ATOM 571 O ARG A 36 -5.066 -10.674 -0.026 1.00 1.42 O ATOM 572 CB ARG A 36 -3.301 -13.287 -0.813 1.00 71.30 C ATOM 573 CG ARG A 36 -4.001 -14.497 -0.216 1.00 62.42 C ATOM 574 CD ARG A 36 -4.155 -15.612 -1.239 1.00 21.33 C ATOM 575 NE ARG A 36 -5.052 -15.236 -2.328 1.00 41.10 N ATOM 576 CZ ARG A 36 -5.504 -16.093 -3.237 1.00 13.52 C ATOM 577 NH1 ARG A 36 -5.146 -17.368 -3.187 1.00 3.02 N ATOM 578 NH2 ARG A 36 -6.318 -15.674 -4.198 1.00 43.10 N ATOM 0 H ARG A 36 -2.284 -13.536 1.437 1.00 0.33 H new ATOM 0 HA ARG A 36 -2.622 -11.305 -0.327 1.00 61.45 H new ATOM 0 HB2 ARG A 36 -3.857 -12.952 -1.689 1.00 71.30 H new ATOM 0 HB3 ARG A 36 -2.311 -13.584 -1.158 1.00 71.30 H new ATOM 0 HG2 ARG A 36 -3.433 -14.862 0.639 1.00 62.42 H new ATOM 0 HG3 ARG A 36 -4.983 -14.204 0.155 1.00 62.42 H new ATOM 0 HD2 ARG A 36 -3.177 -15.867 -1.647 1.00 21.33 H new ATOM 0 HD3 ARG A 36 -4.538 -16.506 -0.746 1.00 21.33 H new ATOM 0 HE ARG A 36 -5.348 -14.262 -2.395 1.00 41.10 H new ATOM 0 HH11 ARG A 36 -4.522 -17.694 -2.449 1.00 3.02 H new ATOM 0 HH12 ARG A 36 -5.495 -18.023 -3.886 1.00 3.02 H new ATOM 0 HH21 ARG A 36 -6.597 -14.694 -4.239 1.00 43.10 H new ATOM 0 HH22 ARG A 36 -6.665 -16.332 -4.896 1.00 43.10 H new ATOM 592 N GLU A 37 -5.115 -12.237 1.592 1.00 11.24 N ATOM 593 CA GLU A 37 -6.434 -11.849 2.079 1.00 42.44 C ATOM 594 C GLU A 37 -6.372 -10.510 2.808 1.00 54.41 C ATOM 595 O GLU A 37 -7.351 -9.764 2.842 1.00 14.12 O ATOM 596 CB GLU A 37 -6.995 -12.924 3.011 1.00 72.31 C ATOM 597 CG GLU A 37 -7.498 -14.159 2.282 1.00 23.33 C ATOM 598 CD GLU A 37 -8.826 -13.927 1.589 1.00 61.35 C ATOM 599 OE1 GLU A 37 -9.819 -13.640 2.290 1.00 64.11 O ATOM 600 OE2 GLU A 37 -8.873 -14.033 0.345 1.00 30.13 O ATOM 0 H GLU A 37 -4.691 -13.015 2.097 1.00 11.24 H new ATOM 0 HA GLU A 37 -7.095 -11.745 1.218 1.00 42.44 H new ATOM 0 HB2 GLU A 37 -6.220 -13.220 3.718 1.00 72.31 H new ATOM 0 HB3 GLU A 37 -7.812 -12.498 3.593 1.00 72.31 H new ATOM 0 HG2 GLU A 37 -6.757 -14.468 1.545 1.00 23.33 H new ATOM 0 HG3 GLU A 37 -7.602 -14.979 2.993 1.00 23.33 H new ATOM 607 N ARG A 38 -5.215 -10.212 3.390 1.00 33.32 N ATOM 608 CA ARG A 38 -5.026 -8.965 4.121 1.00 41.25 C ATOM 609 C ARG A 38 -4.548 -7.856 3.188 1.00 43.13 C ATOM 610 O ARG A 38 -5.144 -6.781 3.130 1.00 4.10 O ATOM 611 CB ARG A 38 -4.019 -9.161 5.255 1.00 23.11 C ATOM 612 CG ARG A 38 -4.665 -9.335 6.620 1.00 41.11 C ATOM 613 CD ARG A 38 -5.470 -10.623 6.695 1.00 24.03 C ATOM 614 NE ARG A 38 -6.881 -10.405 6.390 1.00 60.44 N ATOM 615 CZ ARG A 38 -7.750 -9.893 7.254 1.00 23.22 C ATOM 616 NH1 ARG A 38 -7.353 -9.547 8.471 1.00 33.32 N ATOM 617 NH2 ARG A 38 -9.018 -9.726 6.902 1.00 41.42 N ATOM 0 H ARG A 38 -4.394 -10.817 3.369 1.00 33.32 H new ATOM 0 HA ARG A 38 -5.987 -8.672 4.545 1.00 41.25 H new ATOM 0 HB2 ARG A 38 -3.406 -10.036 5.038 1.00 23.11 H new ATOM 0 HB3 ARG A 38 -3.348 -8.302 5.287 1.00 23.11 H new ATOM 0 HG2 ARG A 38 -3.894 -9.341 7.391 1.00 41.11 H new ATOM 0 HG3 ARG A 38 -5.316 -8.485 6.827 1.00 41.11 H new ATOM 0 HD2 ARG A 38 -5.056 -11.350 5.996 1.00 24.03 H new ATOM 0 HD3 ARG A 38 -5.377 -11.051 7.693 1.00 24.03 H new ATOM 0 HE ARG A 38 -7.218 -10.660 5.462 1.00 60.44 H new ATOM 0 HH11 ARG A 38 -6.379 -9.674 8.745 1.00 33.32 H new ATOM 0 HH12 ARG A 38 -8.022 -9.154 9.133 1.00 33.32 H new ATOM 0 HH21 ARG A 38 -9.327 -9.991 5.967 1.00 41.42 H new ATOM 0 HH22 ARG A 38 -9.684 -9.333 7.567 1.00 41.42 H new ATOM 631 N GLU A 39 -3.468 -8.126 2.460 1.00 34.11 N ATOM 632 CA GLU A 39 -2.910 -7.150 1.531 1.00 31.34 C ATOM 633 C GLU A 39 -3.984 -6.625 0.583 1.00 32.31 C ATOM 634 O GLU A 39 -3.943 -5.471 0.159 1.00 33.13 O ATOM 635 CB GLU A 39 -1.766 -7.773 0.729 1.00 71.52 C ATOM 636 CG GLU A 39 -2.232 -8.746 -0.341 1.00 75.21 C ATOM 637 CD GLU A 39 -2.522 -8.064 -1.664 1.00 1.31 C ATOM 638 OE1 GLU A 39 -1.666 -7.283 -2.129 1.00 0.40 O ATOM 639 OE2 GLU A 39 -3.605 -8.312 -2.234 1.00 51.41 O ATOM 0 H GLU A 39 -2.963 -9.011 2.496 1.00 34.11 H new ATOM 0 HA GLU A 39 -2.523 -6.313 2.112 1.00 31.34 H new ATOM 0 HB2 GLU A 39 -1.188 -6.978 0.258 1.00 71.52 H new ATOM 0 HB3 GLU A 39 -1.095 -8.292 1.413 1.00 71.52 H new ATOM 0 HG2 GLU A 39 -1.468 -9.509 -0.490 1.00 75.21 H new ATOM 0 HG3 GLU A 39 -3.131 -9.257 0.005 1.00 75.21 H new ATOM 646 N GLY A 40 -4.945 -7.483 0.254 1.00 74.12 N ATOM 647 CA GLY A 40 -6.017 -7.089 -0.642 1.00 44.44 C ATOM 648 C GLY A 40 -7.381 -7.512 -0.137 1.00 32.43 C ATOM 649 O GLY A 40 -7.546 -8.623 0.369 1.00 2.43 O ATOM 0 H GLY A 40 -5.000 -8.444 0.592 1.00 74.12 H new ATOM 0 HA2 GLY A 40 -6.000 -6.007 -0.769 1.00 44.44 H new ATOM 0 HA3 GLY A 40 -5.845 -7.528 -1.625 1.00 44.44 H new ATOM 653 N ARG A 41 -8.362 -6.626 -0.272 1.00 11.13 N ATOM 654 CA ARG A 41 -9.719 -6.913 0.178 1.00 22.12 C ATOM 655 C ARG A 41 -10.608 -7.313 -0.996 1.00 2.22 C ATOM 656 O ARG A 41 -10.536 -6.719 -2.072 1.00 20.11 O ATOM 657 CB ARG A 41 -10.312 -5.695 0.889 1.00 23.22 C ATOM 658 CG ARG A 41 -9.968 -5.626 2.368 1.00 4.00 C ATOM 659 CD ARG A 41 -10.877 -4.656 3.107 1.00 62.52 C ATOM 660 NE ARG A 41 -10.457 -3.269 2.929 1.00 10.02 N ATOM 661 CZ ARG A 41 -9.410 -2.733 3.547 1.00 33.11 C ATOM 662 NH1 ARG A 41 -8.681 -3.465 4.378 1.00 2.40 N ATOM 663 NH2 ARG A 41 -9.091 -1.463 3.334 1.00 53.12 N ATOM 0 H ARG A 41 -8.243 -5.703 -0.689 1.00 11.13 H new ATOM 0 HA ARG A 41 -9.674 -7.747 0.878 1.00 22.12 H new ATOM 0 HB2 ARG A 41 -9.955 -4.789 0.399 1.00 23.22 H new ATOM 0 HB3 ARG A 41 -11.396 -5.712 0.777 1.00 23.22 H new ATOM 0 HG2 ARG A 41 -10.057 -6.618 2.810 1.00 4.00 H new ATOM 0 HG3 ARG A 41 -8.930 -5.316 2.487 1.00 4.00 H new ATOM 0 HD2 ARG A 41 -11.900 -4.774 2.749 1.00 62.52 H new ATOM 0 HD3 ARG A 41 -10.881 -4.900 4.169 1.00 62.52 H new ATOM 0 HE ARG A 41 -10.997 -2.679 2.296 1.00 10.02 H new ATOM 0 HH11 ARG A 41 -8.923 -4.442 4.544 1.00 2.40 H new ATOM 0 HH12 ARG A 41 -7.878 -3.051 4.851 1.00 2.40 H new ATOM 0 HH21 ARG A 41 -9.650 -0.897 2.695 1.00 53.12 H new ATOM 0 HH22 ARG A 41 -8.287 -1.053 3.809 1.00 53.12 H new ATOM 677 N ARG A 42 -11.444 -8.323 -0.781 1.00 14.22 N ATOM 678 CA ARG A 42 -12.346 -8.803 -1.821 1.00 42.12 C ATOM 679 C ARG A 42 -13.711 -8.129 -1.712 1.00 25.13 C ATOM 680 O ARG A 42 -14.611 -8.636 -1.044 1.00 12.12 O ATOM 681 CB ARG A 42 -12.506 -10.321 -1.726 1.00 62.43 C ATOM 682 CG ARG A 42 -11.216 -11.086 -1.976 1.00 34.41 C ATOM 683 CD ARG A 42 -11.291 -12.500 -1.419 1.00 45.34 C ATOM 684 NE ARG A 42 -12.010 -13.403 -2.314 1.00 24.02 N ATOM 685 CZ ARG A 42 -12.471 -14.592 -1.942 1.00 63.01 C ATOM 686 NH1 ARG A 42 -12.289 -15.018 -0.700 1.00 32.41 N ATOM 687 NH2 ARG A 42 -13.116 -15.357 -2.814 1.00 4.03 N ATOM 0 H ARG A 42 -11.516 -8.825 0.104 1.00 14.22 H new ATOM 0 HA ARG A 42 -11.912 -8.550 -2.788 1.00 42.12 H new ATOM 0 HB2 ARG A 42 -12.884 -10.577 -0.736 1.00 62.43 H new ATOM 0 HB3 ARG A 42 -13.256 -10.645 -2.447 1.00 62.43 H new ATOM 0 HG2 ARG A 42 -11.017 -11.125 -3.047 1.00 34.41 H new ATOM 0 HG3 ARG A 42 -10.382 -10.556 -1.516 1.00 34.41 H new ATOM 0 HD2 ARG A 42 -10.282 -12.879 -1.255 1.00 45.34 H new ATOM 0 HD3 ARG A 42 -11.786 -12.481 -0.448 1.00 45.34 H new ATOM 0 HE ARG A 42 -12.167 -13.104 -3.277 1.00 24.02 H new ATOM 0 HH11 ARG A 42 -11.794 -14.432 -0.027 1.00 32.41 H new ATOM 0 HH12 ARG A 42 -12.644 -15.931 -0.417 1.00 32.41 H new ATOM 0 HH21 ARG A 42 -13.258 -15.032 -3.770 1.00 4.03 H new ATOM 0 HH22 ARG A 42 -13.470 -16.270 -2.528 1.00 4.03 H new ATOM 701 N GLU A 43 -13.854 -6.984 -2.372 1.00 32.13 N ATOM 702 CA GLU A 43 -15.109 -6.241 -2.347 1.00 24.04 C ATOM 703 C GLU A 43 -16.209 -7.007 -3.075 1.00 53.21 C ATOM 704 O GLU A 43 -17.218 -7.381 -2.478 1.00 11.41 O ATOM 705 CB GLU A 43 -14.923 -4.863 -2.984 1.00 53.44 C ATOM 706 CG GLU A 43 -13.669 -4.141 -2.521 1.00 21.10 C ATOM 707 CD GLU A 43 -13.636 -2.690 -2.958 1.00 44.53 C ATOM 708 OE1 GLU A 43 -14.436 -1.892 -2.426 1.00 40.23 O ATOM 709 OE2 GLU A 43 -12.810 -2.351 -3.832 1.00 30.31 O ATOM 0 H GLU A 43 -13.118 -6.551 -2.930 1.00 32.13 H new ATOM 0 HA GLU A 43 -15.407 -6.115 -1.306 1.00 24.04 H new ATOM 0 HB2 GLU A 43 -14.888 -4.975 -4.068 1.00 53.44 H new ATOM 0 HB3 GLU A 43 -15.792 -4.246 -2.755 1.00 53.44 H new ATOM 0 HG2 GLU A 43 -13.606 -4.191 -1.434 1.00 21.10 H new ATOM 0 HG3 GLU A 43 -12.792 -4.655 -2.915 1.00 21.10 H new TER 716 GLU A 43