USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=5 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+ -127:sc= 0.0719 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 88:sc= 0.0793 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc=-0.00655 K(o=-0.0065,f=-0.56) USER MOD Single : A 19 HIS : no HD1:sc= -0.772 X(o=-0.77,f=-1.1) USER MOD Single : A 24 GLN : amide:sc= -0.309 X(o=-0.31,f=-0.34) USER MOD Single : A 28 GLN :FLIP amide:sc= -1.6 F(o=-2.5,f=-1.6) USER MOD Single : A 29 GLN : amide:sc= -0.0102 K(o=-0.01,f=-0.93) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.435 0.133 6.016 1.00 44.03 N ATOM 2 CA GLY A 1 2.264 -0.461 4.703 1.00 40.34 C ATOM 3 C GLY A 1 3.224 -1.607 4.455 1.00 20.30 C ATOM 4 O GLY A 1 3.870 -2.096 5.382 1.00 44.23 O ATOM 0 H1 GLY A 1 1.519 0.156 6.509 1.00 44.03 H new ATOM 0 H2 GLY A 1 3.111 -0.433 6.568 1.00 44.03 H new ATOM 0 H3 GLY A 1 2.797 1.102 5.914 1.00 44.03 H new ATOM 0 HA2 GLY A 1 1.240 -0.821 4.601 1.00 40.34 H new ATOM 0 HA3 GLY A 1 2.411 0.303 3.940 1.00 40.34 H new ATOM 8 N SER A 2 3.317 -2.039 3.201 1.00 35.54 N ATOM 9 CA SER A 2 4.200 -3.140 2.836 1.00 45.05 C ATOM 10 C SER A 2 3.909 -4.376 3.682 1.00 54.54 C ATOM 11 O SER A 2 4.692 -4.765 4.548 1.00 34.12 O ATOM 12 CB SER A 2 5.663 -2.725 3.006 1.00 62.33 C ATOM 13 OG SER A 2 6.150 -2.082 1.841 1.00 53.43 O ATOM 0 H SER A 2 2.792 -1.643 2.421 1.00 35.54 H new ATOM 0 HA SER A 2 4.018 -3.387 1.790 1.00 45.05 H new ATOM 0 HB2 SER A 2 5.757 -2.055 3.861 1.00 62.33 H new ATOM 0 HB3 SER A 2 6.271 -3.604 3.221 1.00 62.33 H new ATOM 0 HG SER A 2 7.086 -1.825 1.976 1.00 53.43 H new ATOM 19 N PRO A 3 2.754 -5.008 3.425 1.00 13.33 N ATOM 20 CA PRO A 3 2.331 -6.209 4.152 1.00 53.24 C ATOM 21 C PRO A 3 3.185 -7.424 3.809 1.00 24.33 C ATOM 22 O PRO A 3 3.225 -8.398 4.561 1.00 23.32 O ATOM 23 CB PRO A 3 0.889 -6.419 3.681 1.00 44.24 C ATOM 24 CG PRO A 3 0.830 -5.769 2.341 1.00 21.23 C ATOM 25 CD PRO A 3 1.772 -4.599 2.406 1.00 23.05 C ATOM 0 HA PRO A 3 2.428 -6.088 5.231 1.00 53.24 H new ATOM 0 HB2 PRO A 3 0.643 -7.479 3.618 1.00 44.24 H new ATOM 0 HB3 PRO A 3 0.177 -5.967 4.372 1.00 44.24 H new ATOM 0 HG2 PRO A 3 1.126 -6.465 1.556 1.00 21.23 H new ATOM 0 HG3 PRO A 3 -0.184 -5.441 2.111 1.00 21.23 H new ATOM 0 HD2 PRO A 3 2.247 -4.411 1.443 1.00 23.05 H new ATOM 0 HD3 PRO A 3 1.255 -3.682 2.691 1.00 23.05 H new ATOM 33 N ARG A 4 3.868 -7.360 2.671 1.00 71.42 N ATOM 34 CA ARG A 4 4.721 -8.457 2.229 1.00 5.31 C ATOM 35 C ARG A 4 5.729 -8.832 3.312 1.00 10.50 C ATOM 36 O ARG A 4 6.125 -9.991 3.433 1.00 61.31 O ATOM 37 CB ARG A 4 5.457 -8.073 0.944 1.00 42.40 C ATOM 38 CG ARG A 4 4.529 -7.757 -0.218 1.00 4.32 C ATOM 39 CD ARG A 4 5.197 -6.840 -1.231 1.00 24.50 C ATOM 40 NE ARG A 4 4.274 -6.420 -2.281 1.00 73.02 N ATOM 41 CZ ARG A 4 4.646 -5.731 -3.354 1.00 75.03 C ATOM 42 NH1 ARG A 4 5.915 -5.387 -3.518 1.00 65.12 N ATOM 43 NH2 ARG A 4 3.746 -5.385 -4.267 1.00 22.04 N ATOM 0 H ARG A 4 3.847 -6.560 2.038 1.00 71.42 H new ATOM 0 HA ARG A 4 4.086 -9.321 2.032 1.00 5.31 H new ATOM 0 HB2 ARG A 4 6.087 -7.205 1.141 1.00 42.40 H new ATOM 0 HB3 ARG A 4 6.120 -8.889 0.657 1.00 42.40 H new ATOM 0 HG2 ARG A 4 4.228 -8.683 -0.707 1.00 4.32 H new ATOM 0 HG3 ARG A 4 3.621 -7.286 0.158 1.00 4.32 H new ATOM 0 HD2 ARG A 4 5.589 -5.961 -0.720 1.00 24.50 H new ATOM 0 HD3 ARG A 4 6.047 -7.354 -1.680 1.00 24.50 H new ATOM 0 HE ARG A 4 3.290 -6.669 -2.186 1.00 73.02 H new ATOM 0 HH11 ARG A 4 6.609 -5.651 -2.819 1.00 65.12 H new ATOM 0 HH12 ARG A 4 6.197 -4.858 -4.343 1.00 65.12 H new ATOM 0 HH21 ARG A 4 2.768 -5.648 -4.145 1.00 22.04 H new ATOM 0 HH22 ARG A 4 4.032 -4.856 -5.091 1.00 22.04 H new ATOM 57 N THR A 5 6.141 -7.842 4.098 1.00 11.32 N ATOM 58 CA THR A 5 7.103 -8.066 5.170 1.00 60.44 C ATOM 59 C THR A 5 6.626 -9.162 6.116 1.00 13.44 C ATOM 60 O THR A 5 7.413 -9.995 6.562 1.00 22.40 O ATOM 61 CB THR A 5 7.355 -6.779 5.977 1.00 24.32 C ATOM 62 OG1 THR A 5 7.689 -5.704 5.093 1.00 44.40 O ATOM 63 CG2 THR A 5 8.478 -6.983 6.983 1.00 3.01 C ATOM 0 H THR A 5 5.823 -6.877 4.012 1.00 11.32 H new ATOM 0 HA THR A 5 8.035 -8.378 4.699 1.00 60.44 H new ATOM 0 HB THR A 5 6.443 -6.532 6.520 1.00 24.32 H new ATOM 0 HG1 THR A 5 6.868 -5.261 4.792 1.00 44.40 H new ATOM 0 HG21 THR A 5 8.638 -6.061 7.541 1.00 3.01 H new ATOM 0 HG22 THR A 5 8.208 -7.783 7.673 1.00 3.01 H new ATOM 0 HG23 THR A 5 9.394 -7.252 6.457 1.00 3.01 H new ATOM 71 N GLU A 6 5.331 -9.153 6.419 1.00 62.21 N ATOM 72 CA GLU A 6 4.750 -10.147 7.314 1.00 61.23 C ATOM 73 C GLU A 6 4.969 -11.558 6.775 1.00 30.12 C ATOM 74 O GLU A 6 5.432 -12.444 7.494 1.00 2.22 O ATOM 75 CB GLU A 6 3.254 -9.887 7.499 1.00 52.53 C ATOM 76 CG GLU A 6 2.711 -10.377 8.831 1.00 53.45 C ATOM 77 CD GLU A 6 3.393 -9.721 10.016 1.00 52.15 C ATOM 78 OE1 GLU A 6 3.986 -8.637 9.834 1.00 20.34 O ATOM 79 OE2 GLU A 6 3.333 -10.292 11.125 1.00 73.35 O ATOM 0 H GLU A 6 4.666 -8.469 6.058 1.00 62.21 H new ATOM 0 HA GLU A 6 5.248 -10.064 8.280 1.00 61.23 H new ATOM 0 HB2 GLU A 6 3.066 -8.817 7.411 1.00 52.53 H new ATOM 0 HB3 GLU A 6 2.707 -10.374 6.692 1.00 52.53 H new ATOM 0 HG2 GLU A 6 1.640 -10.179 8.878 1.00 53.45 H new ATOM 0 HG3 GLU A 6 2.838 -11.458 8.896 1.00 53.45 H new ATOM 86 N TYR A 7 4.632 -11.759 5.506 1.00 20.31 N ATOM 87 CA TYR A 7 4.788 -13.062 4.871 1.00 24.52 C ATOM 88 C TYR A 7 6.223 -13.565 5.004 1.00 11.40 C ATOM 89 O TYR A 7 6.457 -14.721 5.353 1.00 73.21 O ATOM 90 CB TYR A 7 4.399 -12.984 3.394 1.00 15.42 C ATOM 91 CG TYR A 7 4.640 -14.269 2.635 1.00 40.53 C ATOM 92 CD1 TYR A 7 4.000 -15.446 3.002 1.00 25.22 C ATOM 93 CD2 TYR A 7 5.508 -14.305 1.551 1.00 62.43 C ATOM 94 CE1 TYR A 7 4.218 -16.623 2.312 1.00 45.22 C ATOM 95 CE2 TYR A 7 5.731 -15.477 0.854 1.00 61.04 C ATOM 96 CZ TYR A 7 5.084 -16.633 1.238 1.00 22.00 C ATOM 97 OH TYR A 7 5.305 -17.802 0.547 1.00 34.51 O ATOM 0 H TYR A 7 4.249 -11.036 4.897 1.00 20.31 H new ATOM 0 HA TYR A 7 4.127 -13.765 5.377 1.00 24.52 H new ATOM 0 HB2 TYR A 7 3.344 -12.720 3.318 1.00 15.42 H new ATOM 0 HB3 TYR A 7 4.964 -12.181 2.920 1.00 15.42 H new ATOM 0 HD1 TYR A 7 3.320 -15.441 3.841 1.00 25.22 H new ATOM 0 HD2 TYR A 7 6.017 -13.402 1.248 1.00 62.43 H new ATOM 0 HE1 TYR A 7 3.714 -17.530 2.612 1.00 45.22 H new ATOM 0 HE2 TYR A 7 6.408 -15.488 0.013 1.00 61.04 H new ATOM 0 HH TYR A 7 5.940 -17.637 -0.181 1.00 34.51 H new ATOM 107 N GLU A 8 7.179 -12.685 4.723 1.00 3.04 N ATOM 108 CA GLU A 8 8.591 -13.039 4.811 1.00 2.32 C ATOM 109 C GLU A 8 8.978 -13.381 6.247 1.00 30.21 C ATOM 110 O GLU A 8 9.689 -14.355 6.494 1.00 2.41 O ATOM 111 CB GLU A 8 9.461 -11.889 4.298 1.00 73.13 C ATOM 112 CG GLU A 8 9.141 -11.474 2.871 1.00 14.05 C ATOM 113 CD GLU A 8 9.559 -10.048 2.571 1.00 2.21 C ATOM 114 OE1 GLU A 8 10.779 -9.789 2.503 1.00 52.24 O ATOM 115 OE2 GLU A 8 8.666 -9.191 2.404 1.00 2.22 O ATOM 0 H GLU A 8 7.002 -11.723 4.433 1.00 3.04 H new ATOM 0 HA GLU A 8 8.758 -13.918 4.188 1.00 2.32 H new ATOM 0 HB2 GLU A 8 9.335 -11.028 4.955 1.00 73.13 H new ATOM 0 HB3 GLU A 8 10.509 -12.183 4.356 1.00 73.13 H new ATOM 0 HG2 GLU A 8 9.644 -12.149 2.179 1.00 14.05 H new ATOM 0 HG3 GLU A 8 8.070 -11.579 2.697 1.00 14.05 H new ATOM 122 N ALA A 9 8.504 -12.573 7.190 1.00 64.20 N ATOM 123 CA ALA A 9 8.799 -12.791 8.601 1.00 52.31 C ATOM 124 C ALA A 9 8.239 -14.126 9.079 1.00 70.20 C ATOM 125 O ALA A 9 8.634 -14.637 10.128 1.00 71.05 O ATOM 126 CB ALA A 9 8.238 -11.651 9.439 1.00 64.02 C ATOM 0 H ALA A 9 7.914 -11.762 7.002 1.00 64.20 H new ATOM 0 HA ALA A 9 9.882 -12.817 8.721 1.00 52.31 H new ATOM 0 HB1 ALA A 9 8.465 -11.826 10.491 1.00 64.02 H new ATOM 0 HB2 ALA A 9 8.689 -10.711 9.122 1.00 64.02 H new ATOM 0 HB3 ALA A 9 7.158 -11.599 9.305 1.00 64.02 H new ATOM 132 N CYS A 10 7.317 -14.687 8.304 1.00 35.13 N ATOM 133 CA CYS A 10 6.701 -15.963 8.649 1.00 51.04 C ATOM 134 C CYS A 10 7.517 -17.128 8.095 1.00 53.31 C ATOM 135 O CYS A 10 7.812 -18.087 8.808 1.00 1.43 O ATOM 136 CB CYS A 10 5.271 -16.025 8.108 1.00 32.34 C ATOM 137 SG CYS A 10 4.469 -17.648 8.312 1.00 20.34 S ATOM 0 H CYS A 10 6.980 -14.278 7.433 1.00 35.13 H new ATOM 0 HA CYS A 10 6.675 -16.044 9.736 1.00 51.04 H new ATOM 0 HB2 CYS A 10 4.670 -15.269 8.613 1.00 32.34 H new ATOM 0 HB3 CYS A 10 5.283 -15.768 7.049 1.00 32.34 H new ATOM 142 N ARG A 11 7.878 -17.036 6.819 1.00 34.31 N ATOM 143 CA ARG A 11 8.658 -18.082 6.169 1.00 22.12 C ATOM 144 C ARG A 11 10.059 -18.166 6.767 1.00 5.23 C ATOM 145 O ARG A 11 10.721 -19.201 6.684 1.00 14.04 O ATOM 146 CB ARG A 11 8.749 -17.820 4.665 1.00 40.12 C ATOM 147 CG ARG A 11 9.680 -16.675 4.301 1.00 11.33 C ATOM 148 CD ARG A 11 9.803 -16.514 2.794 1.00 14.51 C ATOM 149 NE ARG A 11 10.631 -17.558 2.198 1.00 73.14 N ATOM 150 CZ ARG A 11 11.060 -17.527 0.941 1.00 25.20 C ATOM 151 NH1 ARG A 11 10.742 -16.510 0.153 1.00 44.41 N ATOM 152 NH2 ARG A 11 11.811 -18.516 0.471 1.00 55.44 N ATOM 0 H ARG A 11 7.643 -16.248 6.215 1.00 34.31 H new ATOM 0 HA ARG A 11 8.153 -19.033 6.335 1.00 22.12 H new ATOM 0 HB2 ARG A 11 9.091 -18.727 4.167 1.00 40.12 H new ATOM 0 HB3 ARG A 11 7.752 -17.602 4.282 1.00 40.12 H new ATOM 0 HG2 ARG A 11 9.307 -15.749 4.738 1.00 11.33 H new ATOM 0 HG3 ARG A 11 10.666 -16.856 4.730 1.00 11.33 H new ATOM 0 HD2 ARG A 11 8.810 -16.538 2.345 1.00 14.51 H new ATOM 0 HD3 ARG A 11 10.232 -15.538 2.568 1.00 14.51 H new ATOM 0 HE ARG A 11 10.895 -18.355 2.778 1.00 73.14 H new ATOM 0 HH11 ARG A 11 10.166 -15.748 0.511 1.00 44.41 H new ATOM 0 HH12 ARG A 11 11.073 -16.489 -0.812 1.00 44.41 H new ATOM 0 HH21 ARG A 11 12.059 -19.300 1.075 1.00 55.44 H new ATOM 0 HH22 ARG A 11 12.140 -18.492 -0.494 1.00 55.44 H new ATOM 166 N VAL A 12 10.507 -17.068 7.370 1.00 72.44 N ATOM 167 CA VAL A 12 11.829 -17.017 7.982 1.00 31.41 C ATOM 168 C VAL A 12 11.789 -17.525 9.419 1.00 13.53 C ATOM 169 O VAL A 12 12.659 -18.284 9.845 1.00 4.40 O ATOM 170 CB VAL A 12 12.398 -15.586 7.970 1.00 22.31 C ATOM 171 CG1 VAL A 12 13.755 -15.545 8.657 1.00 71.34 C ATOM 172 CG2 VAL A 12 12.497 -15.065 6.545 1.00 51.45 C ATOM 0 H VAL A 12 9.973 -16.202 7.447 1.00 72.44 H new ATOM 0 HA VAL A 12 12.478 -17.662 7.390 1.00 31.41 H new ATOM 0 HB VAL A 12 11.718 -14.938 8.523 1.00 22.31 H new ATOM 0 HG11 VAL A 12 14.141 -14.526 8.639 1.00 71.34 H new ATOM 0 HG12 VAL A 12 13.650 -15.875 9.691 1.00 71.34 H new ATOM 0 HG13 VAL A 12 14.447 -16.205 8.134 1.00 71.34 H new ATOM 0 HG21 VAL A 12 12.901 -14.053 6.555 1.00 51.45 H new ATOM 0 HG22 VAL A 12 13.155 -15.713 5.966 1.00 51.45 H new ATOM 0 HG23 VAL A 12 11.506 -15.056 6.091 1.00 51.45 H new ATOM 182 N ARG A 13 10.772 -17.100 10.162 1.00 32.34 N ATOM 183 CA ARG A 13 10.618 -17.511 11.553 1.00 41.12 C ATOM 184 C ARG A 13 10.144 -18.959 11.643 1.00 44.40 C ATOM 185 O ARG A 13 10.478 -19.675 12.587 1.00 3.35 O ATOM 186 CB ARG A 13 9.627 -16.593 12.271 1.00 21.23 C ATOM 187 CG ARG A 13 10.172 -15.200 12.539 1.00 13.34 C ATOM 188 CD ARG A 13 9.169 -14.347 13.301 1.00 41.34 C ATOM 189 NE ARG A 13 7.824 -14.455 12.743 1.00 35.23 N ATOM 190 CZ ARG A 13 6.723 -14.125 13.410 1.00 1.10 C ATOM 191 NH1 ARG A 13 6.808 -13.667 14.652 1.00 64.35 N ATOM 192 NH2 ARG A 13 5.534 -14.252 12.835 1.00 41.43 N ATOM 0 H ARG A 13 10.043 -16.472 9.824 1.00 32.34 H new ATOM 0 HA ARG A 13 11.591 -17.435 12.038 1.00 41.12 H new ATOM 0 HB2 ARG A 13 8.721 -16.510 11.671 1.00 21.23 H new ATOM 0 HB3 ARG A 13 9.341 -17.051 13.218 1.00 21.23 H new ATOM 0 HG2 ARG A 13 11.097 -15.274 13.111 1.00 13.34 H new ATOM 0 HG3 ARG A 13 10.419 -14.716 11.594 1.00 13.34 H new ATOM 0 HD2 ARG A 13 9.153 -14.653 14.347 1.00 41.34 H new ATOM 0 HD3 ARG A 13 9.488 -13.305 13.279 1.00 41.34 H new ATOM 0 HE ARG A 13 7.724 -14.803 11.789 1.00 35.23 H new ATOM 0 HH11 ARG A 13 7.720 -13.567 15.097 1.00 64.35 H new ATOM 0 HH12 ARG A 13 5.961 -13.414 15.162 1.00 64.35 H new ATOM 0 HH21 ARG A 13 5.464 -14.603 11.880 1.00 41.43 H new ATOM 0 HH22 ARG A 13 4.690 -13.998 13.348 1.00 41.43 H new ATOM 206 N CYS A 14 9.364 -19.383 10.655 1.00 62.14 N ATOM 207 CA CYS A 14 8.843 -20.744 10.622 1.00 62.33 C ATOM 208 C CYS A 14 9.927 -21.731 10.198 1.00 21.42 C ATOM 209 O CYS A 14 10.180 -22.721 10.884 1.00 62.52 O ATOM 210 CB CYS A 14 7.654 -20.834 9.664 1.00 74.31 C ATOM 211 SG CYS A 14 6.650 -22.341 9.865 1.00 73.13 S ATOM 0 H CYS A 14 9.079 -18.803 9.866 1.00 62.14 H new ATOM 0 HA CYS A 14 8.512 -21.004 11.627 1.00 62.33 H new ATOM 0 HB2 CYS A 14 7.016 -19.963 9.811 1.00 74.31 H new ATOM 0 HB3 CYS A 14 8.023 -20.790 8.639 1.00 74.31 H new ATOM 216 N GLN A 15 10.563 -21.453 9.065 1.00 71.23 N ATOM 217 CA GLN A 15 11.619 -22.317 8.550 1.00 50.21 C ATOM 218 C GLN A 15 12.669 -22.591 9.622 1.00 74.43 C ATOM 219 O GLN A 15 13.281 -23.659 9.646 1.00 4.22 O ATOM 220 CB GLN A 15 12.278 -21.678 7.326 1.00 73.21 C ATOM 221 CG GLN A 15 13.141 -20.472 7.659 1.00 22.44 C ATOM 222 CD GLN A 15 13.895 -19.943 6.455 1.00 34.11 C ATOM 223 OE1 GLN A 15 13.516 -20.196 5.311 1.00 14.30 O ATOM 224 NE2 GLN A 15 14.969 -19.204 6.706 1.00 14.34 N ATOM 0 H GLN A 15 10.366 -20.637 8.486 1.00 71.23 H new ATOM 0 HA GLN A 15 11.168 -23.265 8.258 1.00 50.21 H new ATOM 0 HB2 GLN A 15 12.891 -22.425 6.823 1.00 73.21 H new ATOM 0 HB3 GLN A 15 11.502 -21.376 6.622 1.00 73.21 H new ATOM 0 HG2 GLN A 15 12.511 -19.680 8.065 1.00 22.44 H new ATOM 0 HG3 GLN A 15 13.853 -20.744 8.438 1.00 22.44 H new ATOM 0 HE21 GLN A 15 15.247 -19.019 7.670 1.00 14.34 H new ATOM 0 HE22 GLN A 15 15.516 -18.821 5.935 1.00 14.34 H new ATOM 233 N VAL A 16 12.871 -21.621 10.507 1.00 44.41 N ATOM 234 CA VAL A 16 13.847 -21.758 11.582 1.00 14.11 C ATOM 235 C VAL A 16 13.184 -22.244 12.866 1.00 0.12 C ATOM 236 O VAL A 16 13.838 -22.823 13.733 1.00 34.21 O ATOM 237 CB VAL A 16 14.566 -20.425 11.861 1.00 14.32 C ATOM 238 CG1 VAL A 16 15.279 -19.931 10.612 1.00 52.32 C ATOM 239 CG2 VAL A 16 13.579 -19.384 12.369 1.00 41.23 C ATOM 0 H VAL A 16 12.372 -20.731 10.501 1.00 44.41 H new ATOM 0 HA VAL A 16 14.580 -22.495 11.253 1.00 14.11 H new ATOM 0 HB VAL A 16 15.315 -20.591 12.635 1.00 14.32 H new ATOM 0 HG11 VAL A 16 15.781 -18.988 10.829 1.00 52.32 H new ATOM 0 HG12 VAL A 16 16.015 -20.670 10.297 1.00 52.32 H new ATOM 0 HG13 VAL A 16 14.552 -19.780 9.814 1.00 52.32 H new ATOM 0 HG21 VAL A 16 14.104 -18.448 12.561 1.00 41.23 H new ATOM 0 HG22 VAL A 16 12.806 -19.219 11.619 1.00 41.23 H new ATOM 0 HG23 VAL A 16 13.119 -19.738 13.292 1.00 41.23 H new ATOM 249 N ALA A 17 11.882 -22.004 12.981 1.00 32.30 N ATOM 250 CA ALA A 17 11.130 -22.420 14.158 1.00 15.12 C ATOM 251 C ALA A 17 11.297 -23.913 14.418 1.00 72.23 C ATOM 252 O ALA A 17 11.229 -24.365 15.560 1.00 11.23 O ATOM 253 CB ALA A 17 9.657 -22.073 13.994 1.00 44.55 C ATOM 0 H ALA A 17 11.326 -21.524 12.273 1.00 32.30 H new ATOM 0 HA ALA A 17 11.526 -21.881 15.019 1.00 15.12 H new ATOM 0 HB1 ALA A 17 9.108 -22.390 14.881 1.00 44.55 H new ATOM 0 HB2 ALA A 17 9.549 -20.996 13.866 1.00 44.55 H new ATOM 0 HB3 ALA A 17 9.258 -22.585 13.118 1.00 44.55 H new ATOM 259 N GLU A 18 11.515 -24.674 13.350 1.00 70.14 N ATOM 260 CA GLU A 18 11.690 -26.117 13.463 1.00 22.25 C ATOM 261 C GLU A 18 12.076 -26.726 12.118 1.00 32.35 C ATOM 262 O GLU A 18 11.902 -26.104 11.070 1.00 60.21 O ATOM 263 CB GLU A 18 10.407 -26.770 13.982 1.00 1.32 C ATOM 264 CG GLU A 18 9.185 -26.471 13.130 1.00 30.20 C ATOM 265 CD GLU A 18 7.957 -27.236 13.583 1.00 32.52 C ATOM 266 OE1 GLU A 18 8.120 -28.288 14.237 1.00 13.41 O ATOM 267 OE2 GLU A 18 6.832 -26.783 13.284 1.00 62.25 O ATOM 0 H GLU A 18 11.575 -24.315 12.397 1.00 70.14 H new ATOM 0 HA GLU A 18 12.497 -26.304 14.172 1.00 22.25 H new ATOM 0 HB2 GLU A 18 10.552 -27.849 14.029 1.00 1.32 H new ATOM 0 HB3 GLU A 18 10.222 -26.429 15.001 1.00 1.32 H new ATOM 0 HG2 GLU A 18 8.976 -25.402 13.164 1.00 30.20 H new ATOM 0 HG3 GLU A 18 9.401 -26.720 12.091 1.00 30.20 H new ATOM 274 N HIS A 19 12.601 -27.947 12.157 1.00 52.11 N ATOM 275 CA HIS A 19 13.012 -28.641 10.942 1.00 75.14 C ATOM 276 C HIS A 19 12.005 -29.725 10.569 1.00 71.32 C ATOM 277 O HIS A 19 11.934 -30.770 11.215 1.00 3.44 O ATOM 278 CB HIS A 19 14.398 -29.258 11.125 1.00 4.23 C ATOM 279 CG HIS A 19 14.537 -30.057 12.384 1.00 34.14 C ATOM 280 ND1 HIS A 19 14.372 -31.425 12.429 1.00 31.40 N ATOM 281 CD2 HIS A 19 14.827 -29.673 13.649 1.00 24.23 C ATOM 282 CE1 HIS A 19 14.554 -31.848 13.667 1.00 33.33 C ATOM 283 NE2 HIS A 19 14.832 -30.805 14.427 1.00 11.45 N ATOM 0 H HIS A 19 12.752 -28.476 13.016 1.00 52.11 H new ATOM 0 HA HIS A 19 13.052 -27.912 10.133 1.00 75.14 H new ATOM 0 HB2 HIS A 19 14.616 -29.900 10.271 1.00 4.23 H new ATOM 0 HB3 HIS A 19 15.143 -28.463 11.125 1.00 4.23 H new ATOM 0 HD2 HIS A 19 15.019 -28.664 13.984 1.00 24.23 H new ATOM 0 HE1 HIS A 19 14.487 -32.873 14.001 1.00 33.33 H new ATOM 0 HE2 HIS A 19 15.020 -30.835 15.429 1.00 11.45 H new ATOM 291 N GLY A 20 11.227 -29.469 9.521 1.00 32.14 N ATOM 292 CA GLY A 20 10.234 -30.432 9.082 1.00 61.04 C ATOM 293 C GLY A 20 9.780 -30.187 7.656 1.00 4.02 C ATOM 294 O GLY A 20 10.130 -29.174 7.051 1.00 3.40 O ATOM 0 H GLY A 20 11.267 -28.612 8.969 1.00 32.14 H new ATOM 0 HA2 GLY A 20 10.648 -31.437 9.161 1.00 61.04 H new ATOM 0 HA3 GLY A 20 9.372 -30.389 9.747 1.00 61.04 H new ATOM 298 N VAL A 21 9.000 -31.118 7.117 1.00 70.12 N ATOM 299 CA VAL A 21 8.498 -30.999 5.753 1.00 1.11 C ATOM 300 C VAL A 21 7.001 -30.713 5.742 1.00 73.34 C ATOM 301 O VAL A 21 6.562 -29.672 5.254 1.00 74.41 O ATOM 302 CB VAL A 21 8.772 -32.278 4.940 1.00 31.45 C ATOM 303 CG1 VAL A 21 8.382 -32.080 3.484 1.00 42.53 C ATOM 304 CG2 VAL A 21 10.234 -32.682 5.060 1.00 73.24 C ATOM 0 H VAL A 21 8.702 -31.963 7.604 1.00 70.12 H new ATOM 0 HA VAL A 21 9.028 -30.165 5.292 1.00 1.11 H new ATOM 0 HB VAL A 21 8.162 -33.084 5.347 1.00 31.45 H new ATOM 0 HG11 VAL A 21 8.583 -32.994 2.926 1.00 42.53 H new ATOM 0 HG12 VAL A 21 7.320 -31.842 3.421 1.00 42.53 H new ATOM 0 HG13 VAL A 21 8.963 -31.261 3.060 1.00 42.53 H new ATOM 0 HG21 VAL A 21 10.410 -33.588 4.479 1.00 73.24 H new ATOM 0 HG22 VAL A 21 10.866 -31.879 4.680 1.00 73.24 H new ATOM 0 HG23 VAL A 21 10.475 -32.869 6.106 1.00 73.24 H new ATOM 314 N GLU A 22 6.222 -31.645 6.283 1.00 52.14 N ATOM 315 CA GLU A 22 4.773 -31.493 6.334 1.00 55.40 C ATOM 316 C GLU A 22 4.387 -30.185 7.019 1.00 11.32 C ATOM 317 O GLU A 22 3.471 -29.489 6.581 1.00 12.30 O ATOM 318 CB GLU A 22 4.139 -32.674 7.072 1.00 41.21 C ATOM 319 CG GLU A 22 3.834 -33.860 6.173 1.00 21.30 C ATOM 320 CD GLU A 22 5.043 -34.747 5.946 1.00 5.54 C ATOM 321 OE1 GLU A 22 5.706 -35.113 6.939 1.00 11.34 O ATOM 322 OE2 GLU A 22 5.327 -35.074 4.775 1.00 71.01 O ATOM 0 H GLU A 22 6.570 -32.512 6.692 1.00 52.14 H new ATOM 0 HA GLU A 22 4.400 -31.471 5.310 1.00 55.40 H new ATOM 0 HB2 GLU A 22 4.809 -32.996 7.869 1.00 41.21 H new ATOM 0 HB3 GLU A 22 3.216 -32.342 7.547 1.00 41.21 H new ATOM 0 HG2 GLU A 22 3.033 -34.451 6.617 1.00 21.30 H new ATOM 0 HG3 GLU A 22 3.468 -33.498 5.212 1.00 21.30 H new ATOM 329 N ARG A 23 5.092 -29.858 8.097 1.00 3.11 N ATOM 330 CA ARG A 23 4.823 -28.635 8.844 1.00 24.44 C ATOM 331 C ARG A 23 5.201 -27.404 8.026 1.00 13.12 C ATOM 332 O ARG A 23 4.642 -26.324 8.220 1.00 64.44 O ATOM 333 CB ARG A 23 5.595 -28.639 10.165 1.00 23.52 C ATOM 334 CG ARG A 23 4.850 -29.317 11.304 1.00 65.12 C ATOM 335 CD ARG A 23 4.778 -30.823 11.104 1.00 5.12 C ATOM 336 NE ARG A 23 4.526 -31.530 12.357 1.00 2.41 N ATOM 337 CZ ARG A 23 4.379 -32.847 12.441 1.00 64.20 C ATOM 338 NH1 ARG A 23 4.460 -33.597 11.351 1.00 71.23 N ATOM 339 NH2 ARG A 23 4.152 -33.417 13.618 1.00 61.15 N ATOM 0 H ARG A 23 5.854 -30.423 8.473 1.00 3.11 H new ATOM 0 HA ARG A 23 3.754 -28.596 9.055 1.00 24.44 H new ATOM 0 HB2 ARG A 23 6.550 -29.143 10.016 1.00 23.52 H new ATOM 0 HB3 ARG A 23 5.818 -27.610 10.449 1.00 23.52 H new ATOM 0 HG2 ARG A 23 5.349 -29.098 12.248 1.00 65.12 H new ATOM 0 HG3 ARG A 23 3.841 -28.910 11.374 1.00 65.12 H new ATOM 0 HD2 ARG A 23 3.988 -31.057 10.391 1.00 5.12 H new ATOM 0 HD3 ARG A 23 5.713 -31.176 10.670 1.00 5.12 H new ATOM 0 HE ARG A 23 4.459 -30.982 13.215 1.00 2.41 H new ATOM 0 HH11 ARG A 23 4.636 -33.163 10.445 1.00 71.23 H new ATOM 0 HH12 ARG A 23 4.347 -34.608 11.418 1.00 71.23 H new ATOM 0 HH21 ARG A 23 4.090 -32.843 14.459 1.00 61.15 H new ATOM 0 HH22 ARG A 23 4.039 -34.429 13.681 1.00 61.15 H new ATOM 353 N GLN A 24 6.151 -27.575 7.113 1.00 4.13 N ATOM 354 CA GLN A 24 6.604 -26.477 6.267 1.00 14.22 C ATOM 355 C GLN A 24 5.562 -26.144 5.204 1.00 60.31 C ATOM 356 O GLN A 24 5.045 -25.028 5.155 1.00 43.00 O ATOM 357 CB GLN A 24 7.934 -26.833 5.601 1.00 11.32 C ATOM 358 CG GLN A 24 8.861 -25.642 5.420 1.00 4.02 C ATOM 359 CD GLN A 24 9.224 -24.979 6.735 1.00 74.24 C ATOM 360 OE1 GLN A 24 8.743 -23.889 7.047 1.00 64.15 O ATOM 361 NE2 GLN A 24 10.075 -25.636 7.514 1.00 40.40 N ATOM 0 H GLN A 24 6.622 -28.463 6.940 1.00 4.13 H new ATOM 0 HA GLN A 24 6.746 -25.600 6.898 1.00 14.22 H new ATOM 0 HB2 GLN A 24 8.440 -27.589 6.201 1.00 11.32 H new ATOM 0 HB3 GLN A 24 7.735 -27.280 4.627 1.00 11.32 H new ATOM 0 HG2 GLN A 24 9.772 -25.969 4.919 1.00 4.02 H new ATOM 0 HG3 GLN A 24 8.383 -24.910 4.768 1.00 4.02 H new ATOM 0 HE21 GLN A 24 10.449 -26.537 7.215 1.00 40.40 H new ATOM 0 HE22 GLN A 24 10.355 -25.240 8.411 1.00 40.40 H new ATOM 370 N ARG A 25 5.259 -27.120 4.354 1.00 33.12 N ATOM 371 CA ARG A 25 4.280 -26.930 3.291 1.00 71.25 C ATOM 372 C ARG A 25 2.943 -26.463 3.859 1.00 42.21 C ATOM 373 O ARG A 25 2.156 -25.815 3.168 1.00 23.04 O ATOM 374 CB ARG A 25 4.087 -28.230 2.508 1.00 72.40 C ATOM 375 CG ARG A 25 3.950 -29.459 3.392 1.00 14.13 C ATOM 376 CD ARG A 25 3.170 -30.563 2.695 1.00 0.13 C ATOM 377 NE ARG A 25 3.649 -30.796 1.335 1.00 31.45 N ATOM 378 CZ ARG A 25 2.940 -31.426 0.405 1.00 64.21 C ATOM 379 NH1 ARG A 25 1.728 -31.882 0.686 1.00 73.51 N ATOM 380 NH2 ARG A 25 3.445 -31.600 -0.810 1.00 72.01 N ATOM 0 H ARG A 25 5.677 -28.050 4.381 1.00 33.12 H new ATOM 0 HA ARG A 25 4.658 -26.160 2.618 1.00 71.25 H new ATOM 0 HB2 ARG A 25 3.197 -28.140 1.885 1.00 72.40 H new ATOM 0 HB3 ARG A 25 4.934 -28.369 1.836 1.00 72.40 H new ATOM 0 HG2 ARG A 25 4.940 -29.826 3.662 1.00 14.13 H new ATOM 0 HG3 ARG A 25 3.447 -29.187 4.320 1.00 14.13 H new ATOM 0 HD2 ARG A 25 3.252 -31.485 3.271 1.00 0.13 H new ATOM 0 HD3 ARG A 25 2.113 -30.298 2.667 1.00 0.13 H new ATOM 0 HE ARG A 25 4.578 -30.457 1.086 1.00 31.45 H new ATOM 0 HH11 ARG A 25 1.337 -31.750 1.619 1.00 73.51 H new ATOM 0 HH12 ARG A 25 1.186 -32.365 -0.030 1.00 73.51 H new ATOM 0 HH21 ARG A 25 4.378 -31.250 -1.030 1.00 72.01 H new ATOM 0 HH22 ARG A 25 2.901 -32.084 -1.524 1.00 72.01 H new ATOM 394 N ARG A 26 2.694 -26.796 5.121 1.00 74.30 N ATOM 395 CA ARG A 26 1.452 -26.412 5.781 1.00 32.44 C ATOM 396 C ARG A 26 1.572 -25.022 6.399 1.00 74.14 C ATOM 397 O ARG A 26 0.603 -24.262 6.436 1.00 23.34 O ATOM 398 CB ARG A 26 1.088 -27.432 6.862 1.00 33.20 C ATOM 399 CG ARG A 26 -0.303 -27.234 7.442 1.00 33.40 C ATOM 400 CD ARG A 26 -0.809 -28.498 8.121 1.00 43.03 C ATOM 401 NE ARG A 26 -2.267 -28.576 8.115 1.00 20.33 N ATOM 402 CZ ARG A 26 -2.981 -28.907 7.045 1.00 32.12 C ATOM 403 NH1 ARG A 26 -2.375 -29.189 5.900 1.00 23.15 N ATOM 404 NH2 ARG A 26 -4.305 -28.957 7.119 1.00 11.31 N ATOM 0 H ARG A 26 3.335 -27.331 5.707 1.00 74.30 H new ATOM 0 HA ARG A 26 0.662 -26.390 5.030 1.00 32.44 H new ATOM 0 HB2 ARG A 26 1.158 -28.435 6.441 1.00 33.20 H new ATOM 0 HB3 ARG A 26 1.820 -27.372 7.667 1.00 33.20 H new ATOM 0 HG2 ARG A 26 -0.285 -26.415 8.162 1.00 33.40 H new ATOM 0 HG3 ARG A 26 -0.992 -26.946 6.648 1.00 33.40 H new ATOM 0 HD2 ARG A 26 -0.397 -29.371 7.615 1.00 43.03 H new ATOM 0 HD3 ARG A 26 -0.449 -28.526 9.149 1.00 43.03 H new ATOM 0 HE ARG A 26 -2.765 -28.365 8.980 1.00 20.33 H new ATOM 0 HH11 ARG A 26 -1.357 -29.152 5.839 1.00 23.15 H new ATOM 0 HH12 ARG A 26 -2.926 -29.443 5.080 1.00 23.15 H new ATOM 0 HH21 ARG A 26 -4.775 -28.741 7.998 1.00 11.31 H new ATOM 0 HH22 ARG A 26 -4.853 -29.211 6.297 1.00 11.31 H new ATOM 418 N CYS A 27 2.766 -24.696 6.882 1.00 53.21 N ATOM 419 CA CYS A 27 3.013 -23.398 7.498 1.00 21.14 C ATOM 420 C CYS A 27 3.143 -22.308 6.438 1.00 24.24 C ATOM 421 O CYS A 27 2.800 -21.151 6.679 1.00 24.11 O ATOM 422 CB CYS A 27 4.282 -23.449 8.352 1.00 71.22 C ATOM 423 SG CYS A 27 4.796 -21.833 9.018 1.00 75.31 S ATOM 0 H CYS A 27 3.578 -25.313 6.859 1.00 53.21 H new ATOM 0 HA CYS A 27 2.162 -23.159 8.136 1.00 21.14 H new ATOM 0 HB2 CYS A 27 4.121 -24.137 9.182 1.00 71.22 H new ATOM 0 HB3 CYS A 27 5.095 -23.858 7.752 1.00 71.22 H new ATOM 428 N GLN A 28 3.641 -22.687 5.266 1.00 71.53 N ATOM 429 CA GLN A 28 3.817 -21.742 4.169 1.00 33.44 C ATOM 430 C GLN A 28 2.521 -21.574 3.383 1.00 60.13 C ATOM 431 O GLN A 28 2.246 -20.502 2.846 1.00 54.42 O ATOM 432 CB GLN A 28 4.936 -22.212 3.238 1.00 55.21 C ATOM 433 CG GLN A 28 4.512 -23.322 2.290 1.00 61.03 C ATOM 434 CD GLN A 28 5.691 -24.100 1.739 1.00 73.30 C ATOM 435 OE1 GLN A 28 6.525 -24.622 2.631 1.00 24.11 O flip ATOM 436 NE2 GLN A 28 5.850 -24.231 0.525 1.00 75.31 N flip ATOM 0 H GLN A 28 3.930 -23.641 5.051 1.00 71.53 H new ATOM 0 HA GLN A 28 4.090 -20.776 4.594 1.00 33.44 H new ATOM 0 HB2 GLN A 28 5.292 -21.363 2.654 1.00 55.21 H new ATOM 0 HB3 GLN A 28 5.776 -22.560 3.840 1.00 55.21 H new ATOM 0 HG2 GLN A 28 3.843 -24.005 2.813 1.00 61.03 H new ATOM 0 HG3 GLN A 28 3.947 -22.892 1.463 1.00 61.03 H new ATOM 0 HE21 GLN A 28 5.184 -23.813 -0.125 1.00 75.31 H new ATOM 0 HE22 GLN A 28 6.648 -24.758 0.169 1.00 75.31 H new ATOM 445 N GLN A 29 1.730 -22.641 3.319 1.00 4.40 N ATOM 446 CA GLN A 29 0.464 -22.610 2.597 1.00 62.14 C ATOM 447 C GLN A 29 -0.543 -21.708 3.302 1.00 52.24 C ATOM 448 O GLN A 29 -1.312 -20.995 2.656 1.00 5.42 O ATOM 449 CB GLN A 29 -0.105 -24.024 2.463 1.00 12.43 C ATOM 450 CG GLN A 29 0.334 -24.739 1.196 1.00 31.31 C ATOM 451 CD GLN A 29 -0.129 -26.182 1.151 1.00 62.24 C ATOM 452 OE1 GLN A 29 -0.850 -26.643 2.036 1.00 25.31 O ATOM 453 NE2 GLN A 29 0.284 -26.904 0.115 1.00 32.23 N ATOM 0 H GLN A 29 1.944 -23.536 3.758 1.00 4.40 H new ATOM 0 HA GLN A 29 0.651 -22.206 1.602 1.00 62.14 H new ATOM 0 HB2 GLN A 29 0.201 -24.613 3.327 1.00 12.43 H new ATOM 0 HB3 GLN A 29 -1.194 -23.972 2.482 1.00 12.43 H new ATOM 0 HG2 GLN A 29 -0.059 -24.208 0.329 1.00 31.31 H new ATOM 0 HG3 GLN A 29 1.421 -24.708 1.124 1.00 31.31 H new ATOM 0 HE21 GLN A 29 0.881 -26.481 -0.596 1.00 32.23 H new ATOM 0 HE22 GLN A 29 0.004 -27.881 0.030 1.00 32.23 H new ATOM 462 N VAL A 30 -0.535 -21.744 4.630 1.00 24.33 N ATOM 463 CA VAL A 30 -1.447 -20.929 5.423 1.00 31.34 C ATOM 464 C VAL A 30 -1.006 -19.470 5.442 1.00 62.11 C ATOM 465 O VAL A 30 -1.819 -18.562 5.267 1.00 43.14 O ATOM 466 CB VAL A 30 -1.544 -21.443 6.872 1.00 22.32 C ATOM 467 CG1 VAL A 30 -2.489 -20.572 7.686 1.00 61.51 C ATOM 468 CG2 VAL A 30 -1.994 -22.896 6.893 1.00 62.35 C ATOM 0 H VAL A 30 0.094 -22.329 5.180 1.00 24.33 H new ATOM 0 HA VAL A 30 -2.427 -21.003 4.952 1.00 31.34 H new ATOM 0 HB VAL A 30 -0.555 -21.386 7.326 1.00 22.32 H new ATOM 0 HG11 VAL A 30 -2.545 -20.951 8.707 1.00 61.51 H new ATOM 0 HG12 VAL A 30 -2.119 -19.547 7.699 1.00 61.51 H new ATOM 0 HG13 VAL A 30 -3.482 -20.594 7.236 1.00 61.51 H new ATOM 0 HG21 VAL A 30 -2.057 -23.243 7.925 1.00 62.35 H new ATOM 0 HG22 VAL A 30 -2.973 -22.981 6.421 1.00 62.35 H new ATOM 0 HG23 VAL A 30 -1.275 -23.508 6.348 1.00 62.35 H new ATOM 478 N CYS A 31 0.287 -19.251 5.655 1.00 64.50 N ATOM 479 CA CYS A 31 0.839 -17.903 5.697 1.00 53.55 C ATOM 480 C CYS A 31 0.754 -17.238 4.326 1.00 53.44 C ATOM 481 O CYS A 31 0.647 -16.016 4.223 1.00 31.14 O ATOM 482 CB CYS A 31 2.293 -17.938 6.169 1.00 45.10 C ATOM 483 SG CYS A 31 2.523 -17.447 7.908 1.00 35.44 S ATOM 0 H CYS A 31 0.973 -19.992 5.801 1.00 64.50 H new ATOM 0 HA CYS A 31 0.249 -17.318 6.403 1.00 53.55 H new ATOM 0 HB2 CYS A 31 2.684 -18.946 6.033 1.00 45.10 H new ATOM 0 HB3 CYS A 31 2.885 -17.278 5.535 1.00 45.10 H new ATOM 488 N GLU A 32 0.802 -18.051 3.275 1.00 33.34 N ATOM 489 CA GLU A 32 0.731 -17.541 1.911 1.00 34.51 C ATOM 490 C GLU A 32 -0.685 -17.082 1.575 1.00 12.01 C ATOM 491 O GLU A 32 -0.887 -15.986 1.052 1.00 11.33 O ATOM 492 CB GLU A 32 1.179 -18.615 0.918 1.00 63.33 C ATOM 493 CG GLU A 32 1.042 -18.195 -0.536 1.00 70.10 C ATOM 494 CD GLU A 32 1.501 -19.272 -1.500 1.00 54.23 C ATOM 495 OE1 GLU A 32 2.136 -20.245 -1.043 1.00 70.12 O ATOM 496 OE2 GLU A 32 1.225 -19.141 -2.711 1.00 73.40 O ATOM 0 H GLU A 32 0.890 -19.065 3.342 1.00 33.34 H new ATOM 0 HA GLU A 32 1.400 -16.684 1.835 1.00 34.51 H new ATOM 0 HB2 GLU A 32 2.220 -18.870 1.117 1.00 63.33 H new ATOM 0 HB3 GLU A 32 0.592 -19.518 1.083 1.00 63.33 H new ATOM 0 HG2 GLU A 32 0.001 -17.948 -0.742 1.00 70.10 H new ATOM 0 HG3 GLU A 32 1.624 -17.289 -0.705 1.00 70.10 H new ATOM 503 N LYS A 33 -1.663 -17.929 1.879 1.00 53.44 N ATOM 504 CA LYS A 33 -3.061 -17.612 1.611 1.00 40.55 C ATOM 505 C LYS A 33 -3.477 -16.333 2.331 1.00 42.00 C ATOM 506 O LYS A 33 -4.188 -15.498 1.772 1.00 12.13 O ATOM 507 CB LYS A 33 -3.961 -18.770 2.046 1.00 63.43 C ATOM 508 CG LYS A 33 -5.414 -18.599 1.637 1.00 24.02 C ATOM 509 CD LYS A 33 -5.675 -19.171 0.254 1.00 32.42 C ATOM 510 CE LYS A 33 -7.150 -19.479 0.048 1.00 34.33 C ATOM 511 NZ LYS A 33 -7.961 -18.239 -0.098 1.00 1.45 N ATOM 0 H LYS A 33 -1.513 -18.841 2.311 1.00 53.44 H new ATOM 0 HA LYS A 33 -3.172 -17.457 0.538 1.00 40.55 H new ATOM 0 HB2 LYS A 33 -3.579 -19.697 1.618 1.00 63.43 H new ATOM 0 HB3 LYS A 33 -3.907 -18.873 3.130 1.00 63.43 H new ATOM 0 HG2 LYS A 33 -6.058 -19.094 2.364 1.00 24.02 H new ATOM 0 HG3 LYS A 33 -5.674 -17.541 1.649 1.00 24.02 H new ATOM 0 HD2 LYS A 33 -5.341 -18.462 -0.503 1.00 32.42 H new ATOM 0 HD3 LYS A 33 -5.090 -20.081 0.119 1.00 32.42 H new ATOM 0 HE2 LYS A 33 -7.271 -20.099 -0.841 1.00 34.33 H new ATOM 0 HE3 LYS A 33 -7.521 -20.058 0.893 1.00 34.33 H new ATOM 0 HZ1 LYS A 33 -8.960 -18.492 -0.237 1.00 1.45 H new ATOM 0 HZ2 LYS A 33 -7.866 -17.659 0.760 1.00 1.45 H new ATOM 0 HZ3 LYS A 33 -7.624 -17.698 -0.920 1.00 1.45 H new ATOM 525 N ARG A 34 -3.027 -16.186 3.573 1.00 33.21 N ATOM 526 CA ARG A 34 -3.353 -15.009 4.369 1.00 2.02 C ATOM 527 C ARG A 34 -2.734 -13.754 3.761 1.00 14.52 C ATOM 528 O ARG A 34 -3.325 -12.674 3.805 1.00 12.42 O ATOM 529 CB ARG A 34 -2.862 -15.188 5.807 1.00 44.41 C ATOM 530 CG ARG A 34 -3.863 -15.888 6.710 1.00 31.51 C ATOM 531 CD ARG A 34 -3.665 -15.501 8.167 1.00 35.13 C ATOM 532 NE ARG A 34 -4.625 -16.165 9.045 1.00 31.42 N ATOM 533 CZ ARG A 34 -4.857 -15.790 10.298 1.00 55.40 C ATOM 534 NH1 ARG A 34 -4.203 -14.760 10.817 1.00 55.42 N ATOM 535 NH2 ARG A 34 -5.746 -16.444 11.034 1.00 32.43 N ATOM 0 H ARG A 34 -2.436 -16.867 4.049 1.00 33.21 H new ATOM 0 HA ARG A 34 -4.437 -14.893 4.374 1.00 2.02 H new ATOM 0 HB2 ARG A 34 -1.934 -15.759 5.796 1.00 44.41 H new ATOM 0 HB3 ARG A 34 -2.629 -14.209 6.227 1.00 44.41 H new ATOM 0 HG2 ARG A 34 -4.876 -15.632 6.399 1.00 31.51 H new ATOM 0 HG3 ARG A 34 -3.759 -16.968 6.602 1.00 31.51 H new ATOM 0 HD2 ARG A 34 -2.652 -15.759 8.476 1.00 35.13 H new ATOM 0 HD3 ARG A 34 -3.765 -14.421 8.272 1.00 35.13 H new ATOM 0 HE ARG A 34 -5.146 -16.960 8.676 1.00 31.42 H new ATOM 0 HH11 ARG A 34 -3.520 -14.253 10.254 1.00 55.42 H new ATOM 0 HH12 ARG A 34 -4.383 -14.474 11.779 1.00 55.42 H new ATOM 0 HH21 ARG A 34 -6.252 -17.236 10.638 1.00 32.43 H new ATOM 0 HH22 ARG A 34 -5.923 -16.155 11.996 1.00 32.43 H new ATOM 549 N LEU A 35 -1.542 -13.903 3.195 1.00 51.51 N ATOM 550 CA LEU A 35 -0.842 -12.781 2.578 1.00 15.20 C ATOM 551 C LEU A 35 -1.637 -12.224 1.401 1.00 14.13 C ATOM 552 O LEU A 35 -2.081 -11.076 1.427 1.00 15.03 O ATOM 553 CB LEU A 35 0.547 -13.216 2.109 1.00 31.41 C ATOM 554 CG LEU A 35 1.259 -12.266 1.145 1.00 35.24 C ATOM 555 CD1 LEU A 35 1.546 -10.935 1.823 1.00 64.50 C ATOM 556 CD2 LEU A 35 2.546 -12.894 0.630 1.00 35.05 C ATOM 0 H LEU A 35 -1.039 -14.789 3.150 1.00 51.51 H new ATOM 0 HA LEU A 35 -0.736 -11.995 3.326 1.00 15.20 H new ATOM 0 HB2 LEU A 35 1.179 -13.351 2.987 1.00 31.41 H new ATOM 0 HB3 LEU A 35 0.457 -14.190 1.628 1.00 31.41 H new ATOM 0 HG LEU A 35 0.603 -12.083 0.294 1.00 35.24 H new ATOM 0 HD11 LEU A 35 2.053 -10.272 1.122 1.00 64.50 H new ATOM 0 HD12 LEU A 35 0.608 -10.479 2.141 1.00 64.50 H new ATOM 0 HD13 LEU A 35 2.183 -11.099 2.692 1.00 64.50 H new ATOM 0 HD21 LEU A 35 3.039 -12.204 -0.055 1.00 35.05 H new ATOM 0 HD22 LEU A 35 3.208 -13.108 1.469 1.00 35.05 H new ATOM 0 HD23 LEU A 35 2.314 -13.821 0.106 1.00 35.05 H new ATOM 568 N ARG A 36 -1.815 -13.045 0.372 1.00 64.51 N ATOM 569 CA ARG A 36 -2.557 -12.635 -0.814 1.00 31.41 C ATOM 570 C ARG A 36 -3.972 -12.198 -0.445 1.00 43.03 C ATOM 571 O ARG A 36 -4.517 -11.266 -1.036 1.00 24.12 O ATOM 572 CB ARG A 36 -2.613 -13.780 -1.828 1.00 14.25 C ATOM 573 CG ARG A 36 -3.313 -15.024 -1.304 1.00 3.53 C ATOM 574 CD ARG A 36 -2.911 -16.261 -2.090 1.00 61.42 C ATOM 575 NE ARG A 36 -4.059 -16.903 -2.725 1.00 51.01 N ATOM 576 CZ ARG A 36 -4.642 -16.443 -3.826 1.00 53.52 C ATOM 577 NH1 ARG A 36 -4.187 -15.343 -4.411 1.00 61.45 N ATOM 578 NH2 ARG A 36 -5.683 -17.082 -4.344 1.00 60.23 N ATOM 0 H ARG A 36 -1.455 -13.999 0.335 1.00 64.51 H new ATOM 0 HA ARG A 36 -2.038 -11.787 -1.262 1.00 31.41 H new ATOM 0 HB2 ARG A 36 -3.127 -13.435 -2.725 1.00 14.25 H new ATOM 0 HB3 ARG A 36 -1.597 -14.042 -2.124 1.00 14.25 H new ATOM 0 HG2 ARG A 36 -3.068 -15.165 -0.251 1.00 3.53 H new ATOM 0 HG3 ARG A 36 -4.393 -14.888 -1.364 1.00 3.53 H new ATOM 0 HD2 ARG A 36 -2.182 -15.985 -2.852 1.00 61.42 H new ATOM 0 HD3 ARG A 36 -2.422 -16.971 -1.423 1.00 61.42 H new ATOM 0 HE ARG A 36 -4.433 -17.751 -2.300 1.00 51.01 H new ATOM 0 HH11 ARG A 36 -3.388 -14.848 -4.015 1.00 61.45 H new ATOM 0 HH12 ARG A 36 -4.637 -14.992 -5.257 1.00 61.45 H new ATOM 0 HH21 ARG A 36 -6.037 -17.928 -3.897 1.00 60.23 H new ATOM 0 HH22 ARG A 36 -6.130 -16.728 -5.190 1.00 60.23 H new ATOM 592 N GLU A 37 -4.560 -12.878 0.534 1.00 23.00 N ATOM 593 CA GLU A 37 -5.911 -12.560 0.980 1.00 52.24 C ATOM 594 C GLU A 37 -6.019 -11.092 1.384 1.00 74.32 C ATOM 595 O GLU A 37 -7.012 -10.427 1.087 1.00 61.34 O ATOM 596 CB GLU A 37 -6.308 -13.455 2.155 1.00 14.34 C ATOM 597 CG GLU A 37 -7.009 -14.736 1.736 1.00 64.23 C ATOM 598 CD GLU A 37 -8.453 -14.507 1.333 1.00 25.24 C ATOM 599 OE1 GLU A 37 -9.114 -13.650 1.956 1.00 22.30 O ATOM 600 OE2 GLU A 37 -8.921 -15.185 0.395 1.00 61.30 O ATOM 0 H GLU A 37 -4.122 -13.652 1.033 1.00 23.00 H new ATOM 0 HA GLU A 37 -6.593 -12.741 0.149 1.00 52.24 H new ATOM 0 HB2 GLU A 37 -5.414 -13.710 2.725 1.00 14.34 H new ATOM 0 HB3 GLU A 37 -6.962 -12.895 2.823 1.00 14.34 H new ATOM 0 HG2 GLU A 37 -6.470 -15.184 0.902 1.00 64.23 H new ATOM 0 HG3 GLU A 37 -6.974 -15.450 2.559 1.00 64.23 H new ATOM 607 N ARG A 38 -4.992 -10.595 2.064 1.00 44.45 N ATOM 608 CA ARG A 38 -4.971 -9.207 2.510 1.00 12.04 C ATOM 609 C ARG A 38 -4.861 -8.255 1.323 1.00 3.01 C ATOM 610 O ARG A 38 -5.366 -7.134 1.366 1.00 42.22 O ATOM 611 CB ARG A 38 -3.805 -8.976 3.473 1.00 31.13 C ATOM 612 CG ARG A 38 -3.805 -7.596 4.110 1.00 33.02 C ATOM 613 CD ARG A 38 -2.494 -7.313 4.826 1.00 41.42 C ATOM 614 NE ARG A 38 -2.416 -5.933 5.300 1.00 61.33 N ATOM 615 CZ ARG A 38 -2.989 -5.508 6.420 1.00 51.42 C ATOM 616 NH1 ARG A 38 -3.678 -6.350 7.177 1.00 12.33 N ATOM 617 NH2 ARG A 38 -2.873 -4.237 6.784 1.00 31.05 N ATOM 0 H ARG A 38 -4.163 -11.132 2.318 1.00 44.45 H new ATOM 0 HA ARG A 38 -5.908 -9.005 3.029 1.00 12.04 H new ATOM 0 HB2 ARG A 38 -3.840 -9.730 4.260 1.00 31.13 H new ATOM 0 HB3 ARG A 38 -2.867 -9.119 2.936 1.00 31.13 H new ATOM 0 HG2 ARG A 38 -3.972 -6.840 3.343 1.00 33.02 H new ATOM 0 HG3 ARG A 38 -4.631 -7.521 4.817 1.00 33.02 H new ATOM 0 HD2 ARG A 38 -2.388 -7.993 5.671 1.00 41.42 H new ATOM 0 HD3 ARG A 38 -1.662 -7.512 4.151 1.00 41.42 H new ATOM 0 HE ARG A 38 -1.893 -5.260 4.740 1.00 61.33 H new ATOM 0 HH11 ARG A 38 -3.769 -7.327 6.900 1.00 12.33 H new ATOM 0 HH12 ARG A 38 -4.117 -6.021 8.037 1.00 12.33 H new ATOM 0 HH21 ARG A 38 -2.344 -3.587 6.203 1.00 31.05 H new ATOM 0 HH22 ARG A 38 -3.313 -3.911 7.644 1.00 31.05 H new ATOM 631 N GLU A 39 -4.196 -8.711 0.266 1.00 52.44 N ATOM 632 CA GLU A 39 -4.019 -7.898 -0.932 1.00 63.33 C ATOM 633 C GLU A 39 -5.343 -7.716 -1.667 1.00 75.14 C ATOM 634 O GLU A 39 -5.685 -6.612 -2.090 1.00 22.31 O ATOM 635 CB GLU A 39 -2.990 -8.542 -1.864 1.00 70.12 C ATOM 636 CG GLU A 39 -1.571 -8.505 -1.323 1.00 2.32 C ATOM 637 CD GLU A 39 -1.000 -7.101 -1.279 1.00 42.44 C ATOM 638 OE1 GLU A 39 -1.677 -6.169 -1.761 1.00 13.22 O ATOM 639 OE2 GLU A 39 0.125 -6.934 -0.763 1.00 63.12 O ATOM 0 H GLU A 39 -3.772 -9.637 0.215 1.00 52.44 H new ATOM 0 HA GLU A 39 -3.657 -6.917 -0.624 1.00 63.33 H new ATOM 0 HB2 GLU A 39 -3.274 -9.579 -2.044 1.00 70.12 H new ATOM 0 HB3 GLU A 39 -3.016 -8.033 -2.827 1.00 70.12 H new ATOM 0 HG2 GLU A 39 -1.558 -8.930 -0.319 1.00 2.32 H new ATOM 0 HG3 GLU A 39 -0.933 -9.133 -1.944 1.00 2.32 H new ATOM 646 N GLY A 40 -6.086 -8.809 -1.817 1.00 30.03 N ATOM 647 CA GLY A 40 -7.364 -8.750 -2.501 1.00 52.43 C ATOM 648 C GLY A 40 -8.362 -7.857 -1.790 1.00 61.02 C ATOM 649 O GLY A 40 -8.292 -7.683 -0.574 1.00 2.35 O ATOM 0 H GLY A 40 -5.825 -9.734 -1.477 1.00 30.03 H new ATOM 0 HA2 GLY A 40 -7.212 -8.384 -3.516 1.00 52.43 H new ATOM 0 HA3 GLY A 40 -7.775 -9.756 -2.583 1.00 52.43 H new ATOM 653 N ARG A 41 -9.292 -7.289 -2.550 1.00 52.04 N ATOM 654 CA ARG A 41 -10.307 -6.407 -1.986 1.00 24.13 C ATOM 655 C ARG A 41 -11.150 -7.143 -0.949 1.00 11.34 C ATOM 656 O ARG A 41 -11.343 -8.355 -1.038 1.00 22.44 O ATOM 657 CB ARG A 41 -11.207 -5.856 -3.093 1.00 1.53 C ATOM 658 CG ARG A 41 -11.884 -6.935 -3.922 1.00 1.25 C ATOM 659 CD ARG A 41 -11.167 -7.152 -5.245 1.00 73.41 C ATOM 660 NE ARG A 41 -12.078 -7.609 -6.292 1.00 24.54 N ATOM 661 CZ ARG A 41 -12.962 -6.821 -6.892 1.00 61.04 C ATOM 662 NH1 ARG A 41 -13.054 -5.543 -6.552 1.00 51.13 N ATOM 663 NH2 ARG A 41 -13.756 -7.311 -7.836 1.00 41.31 N ATOM 0 H ARG A 41 -9.364 -7.424 -3.559 1.00 52.04 H new ATOM 0 HA ARG A 41 -9.799 -5.577 -1.494 1.00 24.13 H new ATOM 0 HB2 ARG A 41 -11.971 -5.221 -2.645 1.00 1.53 H new ATOM 0 HB3 ARG A 41 -10.612 -5.223 -3.752 1.00 1.53 H new ATOM 0 HG2 ARG A 41 -11.904 -7.869 -3.360 1.00 1.25 H new ATOM 0 HG3 ARG A 41 -12.920 -6.654 -4.110 1.00 1.25 H new ATOM 0 HD2 ARG A 41 -10.693 -6.222 -5.557 1.00 73.41 H new ATOM 0 HD3 ARG A 41 -10.372 -7.885 -5.111 1.00 73.41 H new ATOM 0 HE ARG A 41 -12.032 -8.587 -6.578 1.00 24.54 H new ATOM 0 HH11 ARG A 41 -12.445 -5.163 -5.828 1.00 51.13 H new ATOM 0 HH12 ARG A 41 -13.734 -4.940 -7.015 1.00 51.13 H new ATOM 0 HH21 ARG A 41 -13.687 -8.294 -8.101 1.00 41.31 H new ATOM 0 HH22 ARG A 41 -14.435 -6.705 -8.297 1.00 41.31 H new ATOM 677 N ARG A 42 -11.650 -6.401 0.034 1.00 2.33 N ATOM 678 CA ARG A 42 -12.471 -6.983 1.089 1.00 1.42 C ATOM 679 C ARG A 42 -13.955 -6.842 0.763 1.00 61.11 C ATOM 680 O ARG A 42 -14.768 -6.555 1.641 1.00 51.05 O ATOM 681 CB ARG A 42 -12.167 -6.312 2.430 1.00 1.20 C ATOM 682 CG ARG A 42 -10.782 -6.630 2.970 1.00 34.43 C ATOM 683 CD ARG A 42 -10.786 -7.909 3.794 1.00 54.22 C ATOM 684 NE ARG A 42 -11.584 -7.774 5.010 1.00 60.12 N ATOM 685 CZ ARG A 42 -11.173 -7.119 6.089 1.00 2.55 C ATOM 686 NH1 ARG A 42 -9.980 -6.541 6.104 1.00 43.52 N ATOM 687 NH2 ARG A 42 -11.956 -7.040 7.158 1.00 51.33 N ATOM 0 H ARG A 42 -11.501 -5.396 0.122 1.00 2.33 H new ATOM 0 HA ARG A 42 -12.231 -8.044 1.158 1.00 1.42 H new ATOM 0 HB2 ARG A 42 -12.264 -5.232 2.317 1.00 1.20 H new ATOM 0 HB3 ARG A 42 -12.913 -6.625 3.161 1.00 1.20 H new ATOM 0 HG2 ARG A 42 -10.082 -6.732 2.141 1.00 34.43 H new ATOM 0 HG3 ARG A 42 -10.430 -5.801 3.584 1.00 34.43 H new ATOM 0 HD2 ARG A 42 -11.180 -8.727 3.191 1.00 54.22 H new ATOM 0 HD3 ARG A 42 -9.762 -8.172 4.060 1.00 54.22 H new ATOM 0 HE ARG A 42 -12.507 -8.207 5.031 1.00 60.12 H new ATOM 0 HH11 ARG A 42 -9.375 -6.599 5.285 1.00 43.52 H new ATOM 0 HH12 ARG A 42 -9.667 -6.038 6.935 1.00 43.52 H new ATOM 0 HH21 ARG A 42 -12.875 -7.483 7.151 1.00 51.33 H new ATOM 0 HH22 ARG A 42 -11.639 -6.536 7.986 1.00 51.33 H new ATOM 701 N GLU A 43 -14.299 -7.046 -0.505 1.00 22.11 N ATOM 702 CA GLU A 43 -15.685 -6.941 -0.946 1.00 44.43 C ATOM 703 C GLU A 43 -16.401 -8.282 -0.817 1.00 5.05 C ATOM 704 O GLU A 43 -15.859 -9.324 -1.185 1.00 2.35 O ATOM 705 CB GLU A 43 -15.746 -6.456 -2.396 1.00 42.42 C ATOM 706 CG GLU A 43 -15.740 -4.942 -2.532 1.00 70.35 C ATOM 707 CD GLU A 43 -16.204 -4.478 -3.899 1.00 41.14 C ATOM 708 OE1 GLU A 43 -17.342 -4.816 -4.287 1.00 63.10 O ATOM 709 OE2 GLU A 43 -15.428 -3.776 -4.581 1.00 53.44 O ATOM 0 H GLU A 43 -13.638 -7.285 -1.244 1.00 22.11 H new ATOM 0 HA GLU A 43 -16.189 -6.217 -0.306 1.00 44.43 H new ATOM 0 HB2 GLU A 43 -14.897 -6.865 -2.943 1.00 42.42 H new ATOM 0 HB3 GLU A 43 -16.647 -6.851 -2.865 1.00 42.42 H new ATOM 0 HG2 GLU A 43 -16.385 -4.510 -1.767 1.00 70.35 H new ATOM 0 HG3 GLU A 43 -14.733 -4.568 -2.348 1.00 70.35 H new TER 716 GLU A 43