USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 229 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -168:sc= 0.548 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.195 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc=-0.00855 K(o=-0.0086,f=-0.97) USER MOD Single : A 22 LYS NZ :NH3+ -143:sc= -0.0979 (180deg=-0.752) USER MOD Single : A 24 ASN : amide:sc= -1.56 K(o=-1.6,f=-5.7!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.687 X(o=-0.69,f=-0.67) USER MOD Single : A 33 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0145) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.252 -7.553 -3.584 1.00 4.00 N ATOM 2 CA ASP A 1 -13.889 -6.241 -3.620 1.00 0.02 C ATOM 3 C ASP A 1 -13.048 -5.250 -4.421 1.00 74.21 C ATOM 4 O ASP A 1 -13.524 -4.659 -5.390 1.00 12.32 O ATOM 5 CB ASP A 1 -14.103 -5.715 -2.199 1.00 31.22 C ATOM 6 CG ASP A 1 -15.417 -6.180 -1.602 1.00 41.30 C ATOM 7 OD1 ASP A 1 -16.454 -5.542 -1.880 1.00 44.41 O ATOM 8 OD2 ASP A 1 -15.407 -7.182 -0.857 1.00 55.04 O ATOM 0 H1 ASP A 1 -13.841 -8.210 -3.034 1.00 4.00 H new ATOM 0 H2 ASP A 1 -13.144 -7.913 -4.554 1.00 4.00 H new ATOM 0 H3 ASP A 1 -12.316 -7.472 -3.138 1.00 4.00 H new ATOM 0 HA ASP A 1 -14.857 -6.348 -4.110 1.00 0.02 H new ATOM 0 HB2 ASP A 1 -13.281 -6.046 -1.564 1.00 31.22 H new ATOM 0 HB3 ASP A 1 -14.078 -4.625 -2.210 1.00 31.22 H new ATOM 12 N PHE A 2 -11.798 -5.074 -4.008 1.00 72.01 N ATOM 13 CA PHE A 2 -10.892 -4.154 -4.685 1.00 22.02 C ATOM 14 C PHE A 2 -9.663 -4.890 -5.211 1.00 12.51 C ATOM 15 O PHE A 2 -9.337 -5.995 -4.778 1.00 15.04 O ATOM 16 CB PHE A 2 -10.462 -3.036 -3.734 1.00 43.23 C ATOM 17 CG PHE A 2 -11.244 -1.765 -3.911 1.00 3.41 C ATOM 18 CD1 PHE A 2 -12.614 -1.744 -3.706 1.00 71.21 C ATOM 19 CD2 PHE A 2 -10.608 -0.591 -4.284 1.00 73.33 C ATOM 20 CE1 PHE A 2 -13.336 -0.577 -3.868 1.00 32.23 C ATOM 21 CE2 PHE A 2 -11.325 0.579 -4.447 1.00 73.14 C ATOM 22 CZ PHE A 2 -12.691 0.586 -4.239 1.00 2.04 C ATOM 0 H PHE A 2 -11.389 -5.556 -3.208 1.00 72.01 H new ATOM 0 HA PHE A 2 -11.423 -3.718 -5.531 1.00 22.02 H new ATOM 0 HB2 PHE A 2 -10.573 -3.381 -2.706 1.00 43.23 H new ATOM 0 HB3 PHE A 2 -9.403 -2.826 -3.887 1.00 43.23 H new ATOM 0 HD1 PHE A 2 -13.124 -2.651 -3.416 1.00 71.21 H new ATOM 0 HD2 PHE A 2 -9.541 -0.591 -4.449 1.00 73.33 H new ATOM 0 HE1 PHE A 2 -14.404 -0.575 -3.705 1.00 32.23 H new ATOM 0 HE2 PHE A 2 -10.818 1.487 -4.737 1.00 73.14 H new ATOM 0 HZ PHE A 2 -13.253 1.499 -4.366 1.00 2.04 H new ATOM 31 N PRO A 3 -8.963 -4.263 -6.169 1.00 74.23 N ATOM 32 CA PRO A 3 -7.760 -4.839 -6.775 1.00 43.50 C ATOM 33 C PRO A 3 -6.583 -4.877 -5.806 1.00 75.21 C ATOM 34 O PRO A 3 -5.921 -5.906 -5.658 1.00 3.30 O ATOM 35 CB PRO A 3 -7.461 -3.891 -7.939 1.00 24.20 C ATOM 36 CG PRO A 3 -8.074 -2.594 -7.539 1.00 51.21 C ATOM 37 CD PRO A 3 -9.294 -2.943 -6.732 1.00 24.03 C ATOM 0 HA PRO A 3 -7.913 -5.875 -7.078 1.00 43.50 H new ATOM 0 HB2 PRO A 3 -6.388 -3.788 -8.100 1.00 24.20 H new ATOM 0 HB3 PRO A 3 -7.889 -4.261 -8.871 1.00 24.20 H new ATOM 0 HG2 PRO A 3 -7.376 -1.997 -6.952 1.00 51.21 H new ATOM 0 HG3 PRO A 3 -8.342 -2.002 -8.415 1.00 51.21 H new ATOM 0 HD2 PRO A 3 -9.482 -2.208 -5.950 1.00 24.03 H new ATOM 0 HD3 PRO A 3 -10.189 -2.984 -7.353 1.00 24.03 H new ATOM 42 N LEU A 4 -6.330 -3.753 -5.145 1.00 50.12 N ATOM 43 CA LEU A 4 -5.233 -3.658 -4.188 1.00 33.24 C ATOM 44 C LEU A 4 -3.890 -3.890 -4.873 1.00 21.20 C ATOM 45 O LEU A 4 -3.832 -4.419 -5.984 1.00 55.31 O ATOM 46 CB LEU A 4 -5.425 -4.674 -3.060 1.00 21.25 C ATOM 47 CG LEU A 4 -4.469 -4.549 -1.874 1.00 55.15 C ATOM 48 CD1 LEU A 4 -4.494 -3.134 -1.316 1.00 14.42 C ATOM 49 CD2 LEU A 4 -4.828 -5.557 -0.792 1.00 52.11 C ATOM 0 H LEU A 4 -6.870 -2.894 -5.254 1.00 50.12 H new ATOM 0 HA LEU A 4 -5.236 -2.652 -3.768 1.00 33.24 H new ATOM 0 HB2 LEU A 4 -6.446 -4.586 -2.689 1.00 21.25 H new ATOM 0 HB3 LEU A 4 -5.323 -5.675 -3.479 1.00 21.25 H new ATOM 0 HG LEU A 4 -3.458 -4.763 -2.222 1.00 55.15 H new ATOM 0 HD11 LEU A 4 -3.808 -3.063 -0.472 1.00 14.42 H new ATOM 0 HD12 LEU A 4 -4.189 -2.432 -2.092 1.00 14.42 H new ATOM 0 HD13 LEU A 4 -5.503 -2.892 -0.984 1.00 14.42 H new ATOM 0 HD21 LEU A 4 -4.137 -5.454 0.045 1.00 52.11 H new ATOM 0 HD22 LEU A 4 -5.846 -5.374 -0.447 1.00 52.11 H new ATOM 0 HD23 LEU A 4 -4.759 -6.566 -1.198 1.00 52.11 H new ATOM 60 N SER A 5 -2.814 -3.493 -4.204 1.00 41.31 N ATOM 61 CA SER A 5 -1.470 -3.655 -4.749 1.00 60.21 C ATOM 62 C SER A 5 -0.442 -3.791 -3.630 1.00 71.35 C ATOM 63 O SER A 5 -0.788 -3.774 -2.447 1.00 4.44 O ATOM 64 CB SER A 5 -1.113 -2.467 -5.643 1.00 24.41 C ATOM 65 OG SER A 5 -1.239 -2.806 -7.014 1.00 0.31 O ATOM 0 H SER A 5 -2.845 -3.056 -3.283 1.00 41.31 H new ATOM 0 HA SER A 5 -1.454 -4.567 -5.345 1.00 60.21 H new ATOM 0 HB2 SER A 5 -1.765 -1.625 -5.412 1.00 24.41 H new ATOM 0 HB3 SER A 5 -0.092 -2.146 -5.437 1.00 24.41 H new ATOM 0 HG SER A 5 -0.828 -2.106 -7.563 1.00 0.31 H new ATOM 70 N LYS A 6 0.823 -3.924 -4.011 1.00 53.23 N ATOM 71 CA LYS A 6 1.904 -4.062 -3.042 1.00 40.25 C ATOM 72 C LYS A 6 2.964 -2.984 -3.252 1.00 63.21 C ATOM 73 O LYS A 6 3.119 -2.463 -4.356 1.00 41.14 O ATOM 74 CB LYS A 6 2.542 -5.448 -3.151 1.00 24.34 C ATOM 75 CG LYS A 6 3.107 -5.750 -4.529 1.00 41.44 C ATOM 76 CD LYS A 6 2.272 -6.789 -5.259 1.00 41.53 C ATOM 77 CE LYS A 6 2.350 -8.146 -4.577 1.00 71.12 C ATOM 78 NZ LYS A 6 2.286 -9.264 -5.559 1.00 40.43 N ATOM 0 H LYS A 6 1.126 -3.939 -4.985 1.00 53.23 H new ATOM 0 HA LYS A 6 1.481 -3.942 -2.045 1.00 40.25 H new ATOM 0 HB2 LYS A 6 3.341 -5.530 -2.414 1.00 24.34 H new ATOM 0 HB3 LYS A 6 1.797 -6.203 -2.899 1.00 24.34 H new ATOM 0 HG2 LYS A 6 3.144 -4.833 -5.117 1.00 41.44 H new ATOM 0 HG3 LYS A 6 4.132 -6.108 -4.432 1.00 41.44 H new ATOM 0 HD2 LYS A 6 1.234 -6.460 -5.299 1.00 41.53 H new ATOM 0 HD3 LYS A 6 2.618 -6.878 -6.289 1.00 41.53 H new ATOM 0 HE2 LYS A 6 3.278 -8.214 -4.009 1.00 71.12 H new ATOM 0 HE3 LYS A 6 1.531 -8.242 -3.864 1.00 71.12 H new ATOM 0 HZ1 LYS A 6 2.342 -10.172 -5.055 1.00 40.43 H new ATOM 0 HZ2 LYS A 6 1.390 -9.214 -6.084 1.00 40.43 H new ATOM 0 HZ3 LYS A 6 3.082 -9.188 -6.224 1.00 40.43 H new ATOM 88 N GLU A 7 3.689 -2.659 -2.188 1.00 43.53 N ATOM 89 CA GLU A 7 4.734 -1.644 -2.258 1.00 4.33 C ATOM 90 C GLU A 7 4.144 -0.277 -2.598 1.00 14.24 C ATOM 91 O GLU A 7 2.927 -0.096 -2.591 1.00 74.22 O ATOM 92 CB GLU A 7 5.784 -2.032 -3.302 1.00 72.44 C ATOM 93 CG GLU A 7 7.203 -2.055 -2.759 1.00 60.44 C ATOM 94 CD GLU A 7 8.079 -3.076 -3.459 1.00 53.12 C ATOM 95 OE1 GLU A 7 7.671 -4.253 -3.538 1.00 33.03 O ATOM 96 OE2 GLU A 7 9.172 -2.697 -3.928 1.00 41.24 O ATOM 0 H GLU A 7 3.573 -3.083 -1.268 1.00 43.53 H new ATOM 0 HA GLU A 7 5.210 -1.582 -1.279 1.00 4.33 H new ATOM 0 HB2 GLU A 7 5.541 -3.017 -3.701 1.00 72.44 H new ATOM 0 HB3 GLU A 7 5.734 -1.330 -4.134 1.00 72.44 H new ATOM 0 HG2 GLU A 7 7.646 -1.065 -2.869 1.00 60.44 H new ATOM 0 HG3 GLU A 7 7.176 -2.275 -1.692 1.00 60.44 H new ATOM 101 N TYR A 8 5.017 0.679 -2.893 1.00 41.43 N ATOM 102 CA TYR A 8 4.584 2.030 -3.232 1.00 65.40 C ATOM 103 C TYR A 8 3.577 2.008 -4.379 1.00 12.20 C ATOM 104 O TYR A 8 3.851 1.464 -5.448 1.00 1.23 O ATOM 105 CB TYR A 8 5.788 2.894 -3.613 1.00 53.31 C ATOM 106 CG TYR A 8 6.528 2.397 -4.834 1.00 32.20 C ATOM 107 CD1 TYR A 8 7.476 1.386 -4.732 1.00 53.11 C ATOM 108 CD2 TYR A 8 6.281 2.938 -6.089 1.00 44.15 C ATOM 109 CE1 TYR A 8 8.155 0.929 -5.844 1.00 33.34 C ATOM 110 CE2 TYR A 8 6.955 2.487 -7.207 1.00 64.34 C ATOM 111 CZ TYR A 8 7.890 1.482 -7.080 1.00 1.41 C ATOM 112 OH TYR A 8 8.565 1.031 -8.191 1.00 13.23 O ATOM 0 H TYR A 8 6.028 0.544 -2.904 1.00 41.43 H new ATOM 0 HA TYR A 8 4.100 2.459 -2.355 1.00 65.40 H new ATOM 0 HB2 TYR A 8 5.450 3.914 -3.794 1.00 53.31 H new ATOM 0 HB3 TYR A 8 6.479 2.932 -2.770 1.00 53.31 H new ATOM 0 HD1 TYR A 8 7.685 0.950 -3.766 1.00 53.11 H new ATOM 0 HD2 TYR A 8 5.549 3.725 -6.193 1.00 44.15 H new ATOM 0 HE1 TYR A 8 8.889 0.143 -5.747 1.00 33.34 H new ATOM 0 HE2 TYR A 8 6.751 2.919 -8.175 1.00 64.34 H new ATOM 0 HH TYR A 8 8.260 1.524 -8.981 1.00 13.23 H new ATOM 121 N GLU A 9 2.413 2.603 -4.146 1.00 70.35 N ATOM 122 CA GLU A 9 1.364 2.652 -5.159 1.00 32.02 C ATOM 123 C GLU A 9 0.132 3.383 -4.633 1.00 44.53 C ATOM 124 O GLU A 9 -0.220 4.459 -5.119 1.00 54.02 O ATOM 125 CB GLU A 9 0.982 1.237 -5.598 1.00 41.10 C ATOM 126 CG GLU A 9 1.276 0.952 -7.061 1.00 63.02 C ATOM 127 CD GLU A 9 1.108 -0.511 -7.416 1.00 31.21 C ATOM 128 OE1 GLU A 9 1.704 -1.362 -6.722 1.00 4.04 O ATOM 129 OE2 GLU A 9 0.380 -0.808 -8.388 1.00 52.42 O ATOM 0 H GLU A 9 2.171 3.058 -3.266 1.00 70.35 H new ATOM 0 HA GLU A 9 1.750 3.200 -6.018 1.00 32.02 H new ATOM 0 HB2 GLU A 9 1.520 0.517 -4.981 1.00 41.10 H new ATOM 0 HB3 GLU A 9 -0.081 1.083 -5.413 1.00 41.10 H new ATOM 0 HG2 GLU A 9 0.613 1.552 -7.684 1.00 63.02 H new ATOM 0 HG3 GLU A 9 2.295 1.263 -7.290 1.00 63.02 H new ATOM 134 N THR A 10 -0.519 2.792 -3.636 1.00 63.41 N ATOM 135 CA THR A 10 -1.712 3.385 -3.045 1.00 32.23 C ATOM 136 C THR A 10 -2.278 2.497 -1.942 1.00 25.40 C ATOM 137 O THR A 10 -2.013 1.295 -1.902 1.00 41.31 O ATOM 138 CB THR A 10 -2.803 3.627 -4.104 1.00 31.41 C ATOM 139 OG1 THR A 10 -4.035 3.983 -3.467 1.00 31.24 O ATOM 140 CG2 THR A 10 -3.010 2.388 -4.962 1.00 32.25 C ATOM 0 H THR A 10 -0.240 1.903 -3.221 1.00 63.41 H new ATOM 0 HA THR A 10 -1.411 4.342 -2.619 1.00 32.23 H new ATOM 0 HB THR A 10 -2.477 4.445 -4.747 1.00 31.41 H new ATOM 0 HG1 THR A 10 -4.723 4.137 -4.148 1.00 31.24 H new ATOM 0 HG21 THR A 10 -3.785 2.584 -5.703 1.00 32.25 H new ATOM 0 HG22 THR A 10 -2.079 2.137 -5.470 1.00 32.25 H new ATOM 0 HG23 THR A 10 -3.315 1.554 -4.329 1.00 32.25 H new ATOM 148 N CYS A 11 -3.060 3.096 -1.051 1.00 54.41 N ATOM 149 CA CYS A 11 -3.664 2.359 0.053 1.00 54.05 C ATOM 150 C CYS A 11 -4.802 3.160 0.682 1.00 14.04 C ATOM 151 O CYS A 11 -4.799 3.423 1.885 1.00 62.10 O ATOM 152 CB CYS A 11 -2.611 2.031 1.113 1.00 2.32 C ATOM 153 SG CYS A 11 -1.730 3.488 1.761 1.00 14.52 S ATOM 0 H CYS A 11 -3.291 4.089 -1.071 1.00 54.41 H new ATOM 0 HA CYS A 11 -4.072 1.429 -0.344 1.00 54.05 H new ATOM 0 HB2 CYS A 11 -3.094 1.513 1.942 1.00 2.32 H new ATOM 0 HB3 CYS A 11 -1.884 1.340 0.686 1.00 2.32 H new ATOM 157 N VAL A 12 -5.773 3.542 -0.140 1.00 61.42 N ATOM 158 CA VAL A 12 -6.918 4.310 0.335 1.00 64.31 C ATOM 159 C VAL A 12 -7.779 3.484 1.284 1.00 24.10 C ATOM 160 O VAL A 12 -7.446 2.344 1.607 1.00 52.43 O ATOM 161 CB VAL A 12 -7.791 4.800 -0.837 1.00 33.11 C ATOM 162 CG1 VAL A 12 -7.023 5.794 -1.695 1.00 32.41 C ATOM 163 CG2 VAL A 12 -8.271 3.622 -1.671 1.00 2.14 C ATOM 0 H VAL A 12 -5.790 3.333 -1.138 1.00 61.42 H new ATOM 0 HA VAL A 12 -6.520 5.173 0.868 1.00 64.31 H new ATOM 0 HB VAL A 12 -8.665 5.308 -0.430 1.00 33.11 H new ATOM 0 HG11 VAL A 12 -7.655 6.129 -2.517 1.00 32.41 H new ATOM 0 HG12 VAL A 12 -6.733 6.651 -1.087 1.00 32.41 H new ATOM 0 HG13 VAL A 12 -6.130 5.315 -2.096 1.00 32.41 H new ATOM 0 HG21 VAL A 12 -8.886 3.986 -2.494 1.00 2.14 H new ATOM 0 HG22 VAL A 12 -7.411 3.085 -2.070 1.00 2.14 H new ATOM 0 HG23 VAL A 12 -8.861 2.950 -1.047 1.00 2.14 H new ATOM 173 N ARG A 13 -8.888 4.067 1.727 1.00 53.25 N ATOM 174 CA ARG A 13 -9.797 3.385 2.641 1.00 0.02 C ATOM 175 C ARG A 13 -10.178 2.009 2.102 1.00 41.22 C ATOM 176 O ARG A 13 -9.930 0.979 2.730 1.00 54.24 O ATOM 177 CB ARG A 13 -11.056 4.224 2.862 1.00 70.10 C ATOM 178 CG ARG A 13 -11.238 4.685 4.299 1.00 3.35 C ATOM 179 CD ARG A 13 -10.975 6.176 4.443 1.00 62.33 C ATOM 180 NE ARG A 13 -12.214 6.950 4.458 1.00 2.31 N ATOM 181 CZ ARG A 13 -13.087 6.922 5.459 1.00 23.15 C ATOM 182 NH1 ARG A 13 -12.857 6.163 6.522 1.00 5.00 N ATOM 183 NH2 ARG A 13 -14.191 7.655 5.399 1.00 3.31 N ATOM 0 H ARG A 13 -9.179 5.010 1.468 1.00 53.25 H new ATOM 0 HA ARG A 13 -9.284 3.254 3.594 1.00 0.02 H new ATOM 0 HB2 ARG A 13 -11.019 5.098 2.211 1.00 70.10 H new ATOM 0 HB3 ARG A 13 -11.927 3.641 2.563 1.00 70.10 H new ATOM 0 HG2 ARG A 13 -12.252 4.460 4.629 1.00 3.35 H new ATOM 0 HG3 ARG A 13 -10.561 4.131 4.949 1.00 3.35 H new ATOM 0 HD2 ARG A 13 -10.421 6.359 5.364 1.00 62.33 H new ATOM 0 HD3 ARG A 13 -10.346 6.515 3.620 1.00 62.33 H new ATOM 0 HE ARG A 13 -12.420 7.545 3.655 1.00 2.31 H new ATOM 0 HH11 ARG A 13 -12.008 5.599 6.572 1.00 5.00 H new ATOM 0 HH12 ARG A 13 -13.529 6.143 7.289 1.00 5.00 H new ATOM 0 HH21 ARG A 13 -14.370 8.241 4.584 1.00 3.31 H new ATOM 0 HH22 ARG A 13 -14.860 7.633 6.168 1.00 3.31 H new ATOM 194 N PRO A 14 -10.795 1.989 0.912 1.00 63.23 N ATOM 195 CA PRO A 14 -11.223 0.746 0.263 1.00 25.10 C ATOM 196 C PRO A 14 -10.044 -0.089 -0.225 1.00 12.21 C ATOM 197 O PRO A 14 -10.217 -1.224 -0.669 1.00 22.21 O ATOM 198 CB PRO A 14 -12.059 1.235 -0.923 1.00 51.01 C ATOM 199 CG PRO A 14 -11.538 2.599 -1.217 1.00 2.11 C ATOM 200 CD PRO A 14 -11.122 3.178 0.107 1.00 61.41 C ATOM 0 HA PRO A 14 -11.768 0.096 0.947 1.00 25.10 H new ATOM 0 HB2 PRO A 14 -11.949 0.575 -1.784 1.00 51.01 H new ATOM 0 HB3 PRO A 14 -13.120 1.261 -0.675 1.00 51.01 H new ATOM 0 HG2 PRO A 14 -10.694 2.554 -1.906 1.00 2.11 H new ATOM 0 HG3 PRO A 14 -12.303 3.215 -1.689 1.00 2.11 H new ATOM 0 HD2 PRO A 14 -10.263 3.842 0.003 1.00 61.41 H new ATOM 0 HD3 PRO A 14 -11.923 3.762 0.560 1.00 61.41 H new ATOM 205 N ARG A 15 -8.845 0.480 -0.139 1.00 71.35 N ATOM 206 CA ARG A 15 -7.639 -0.213 -0.572 1.00 0.53 C ATOM 207 C ARG A 15 -6.705 -0.467 0.609 1.00 25.23 C ATOM 208 O ARG A 15 -5.635 0.133 0.708 1.00 32.03 O ATOM 209 CB ARG A 15 -6.913 0.604 -1.643 1.00 33.51 C ATOM 210 CG ARG A 15 -7.687 0.724 -2.945 1.00 24.31 C ATOM 211 CD ARG A 15 -6.868 1.424 -4.017 1.00 23.12 C ATOM 212 NE ARG A 15 -7.608 2.515 -4.647 1.00 42.14 N ATOM 213 CZ ARG A 15 -8.491 2.337 -5.623 1.00 71.11 C ATOM 214 NH1 ARG A 15 -8.743 1.118 -6.079 1.00 23.43 N ATOM 215 NH2 ARG A 15 -9.125 3.380 -6.145 1.00 2.01 N ATOM 0 H ARG A 15 -8.684 1.419 0.227 1.00 71.35 H new ATOM 0 HA ARG A 15 -7.933 -1.174 -0.994 1.00 0.53 H new ATOM 0 HB2 ARG A 15 -6.715 1.603 -1.254 1.00 33.51 H new ATOM 0 HB3 ARG A 15 -5.946 0.144 -1.846 1.00 33.51 H new ATOM 0 HG2 ARG A 15 -7.971 -0.269 -3.293 1.00 24.31 H new ATOM 0 HG3 ARG A 15 -8.610 1.277 -2.771 1.00 24.31 H new ATOM 0 HD2 ARG A 15 -5.952 1.815 -3.575 1.00 23.12 H new ATOM 0 HD3 ARG A 15 -6.572 0.701 -4.777 1.00 23.12 H new ATOM 0 HE ARG A 15 -7.437 3.466 -4.319 1.00 42.14 H new ATOM 0 HH11 ARG A 15 -8.258 0.314 -5.680 1.00 23.43 H new ATOM 0 HH12 ARG A 15 -9.422 0.984 -6.829 1.00 23.43 H new ATOM 0 HH21 ARG A 15 -8.934 4.319 -5.797 1.00 2.01 H new ATOM 0 HH22 ARG A 15 -9.803 3.242 -6.895 1.00 2.01 H new ATOM 226 N LYS A 16 -7.118 -1.362 1.500 1.00 43.32 N ATOM 227 CA LYS A 16 -6.319 -1.697 2.673 1.00 61.11 C ATOM 228 C LYS A 16 -5.223 -2.696 2.318 1.00 41.12 C ATOM 229 O LYS A 16 -5.503 -3.840 1.958 1.00 72.11 O ATOM 230 CB LYS A 16 -7.211 -2.274 3.774 1.00 75.13 C ATOM 231 CG LYS A 16 -8.061 -3.447 3.317 1.00 50.14 C ATOM 232 CD LYS A 16 -7.686 -4.726 4.048 1.00 60.15 C ATOM 233 CE LYS A 16 -8.797 -5.762 3.963 1.00 10.43 C ATOM 234 NZ LYS A 16 -8.392 -6.942 3.150 1.00 53.15 N ATOM 0 H LYS A 16 -8.001 -1.868 1.432 1.00 43.32 H new ATOM 0 HA LYS A 16 -5.849 -0.782 3.035 1.00 61.11 H new ATOM 0 HB2 LYS A 16 -6.585 -2.593 4.607 1.00 75.13 H new ATOM 0 HB3 LYS A 16 -7.865 -1.487 4.150 1.00 75.13 H new ATOM 0 HG2 LYS A 16 -9.114 -3.224 3.490 1.00 50.14 H new ATOM 0 HG3 LYS A 16 -7.937 -3.591 2.244 1.00 50.14 H new ATOM 0 HD2 LYS A 16 -6.771 -5.136 3.620 1.00 60.15 H new ATOM 0 HD3 LYS A 16 -7.476 -4.501 5.094 1.00 60.15 H new ATOM 0 HE2 LYS A 16 -9.067 -6.088 4.967 1.00 10.43 H new ATOM 0 HE3 LYS A 16 -9.686 -5.307 3.526 1.00 10.43 H new ATOM 0 HZ1 LYS A 16 -9.175 -7.625 3.116 1.00 53.15 H new ATOM 0 HZ2 LYS A 16 -8.158 -6.635 2.184 1.00 53.15 H new ATOM 0 HZ3 LYS A 16 -7.559 -7.391 3.581 1.00 53.15 H new ATOM 244 N CYS A 17 -3.973 -2.258 2.421 1.00 44.25 N ATOM 245 CA CYS A 17 -2.833 -3.112 2.112 1.00 24.52 C ATOM 246 C CYS A 17 -2.957 -4.460 2.818 1.00 24.13 C ATOM 247 O CYS A 17 -2.939 -4.532 4.046 1.00 40.33 O ATOM 248 CB CYS A 17 -1.528 -2.427 2.522 1.00 72.43 C ATOM 249 SG CYS A 17 -0.958 -1.152 1.352 1.00 72.32 S ATOM 0 H CYS A 17 -3.724 -1.314 2.717 1.00 44.25 H new ATOM 0 HA CYS A 17 -2.821 -3.284 1.036 1.00 24.52 H new ATOM 0 HB2 CYS A 17 -1.662 -1.971 3.503 1.00 72.43 H new ATOM 0 HB3 CYS A 17 -0.750 -3.183 2.626 1.00 72.43 H new ATOM 253 N GLN A 18 -3.082 -5.524 2.031 1.00 72.52 N ATOM 254 CA GLN A 18 -3.209 -6.868 2.581 1.00 72.52 C ATOM 255 C GLN A 18 -1.953 -7.263 3.350 1.00 24.03 C ATOM 256 O GLN A 18 -1.998 -7.585 4.537 1.00 52.45 O ATOM 257 CB GLN A 18 -3.475 -7.877 1.462 1.00 42.41 C ATOM 258 CG GLN A 18 -4.943 -8.236 1.301 1.00 52.14 C ATOM 259 CD GLN A 18 -5.165 -9.352 0.301 1.00 70.31 C ATOM 260 OE1 GLN A 18 -4.305 -10.214 0.114 1.00 24.53 O ATOM 261 NE2 GLN A 18 -6.323 -9.343 -0.350 1.00 73.32 N ATOM 0 H GLN A 18 -3.098 -5.481 1.012 1.00 72.52 H new ATOM 0 HA GLN A 18 -4.052 -6.872 3.272 1.00 72.52 H new ATOM 0 HB2 GLN A 18 -3.104 -7.470 0.521 1.00 42.41 H new ATOM 0 HB3 GLN A 18 -2.907 -8.786 1.662 1.00 42.41 H new ATOM 0 HG2 GLN A 18 -5.348 -8.534 2.268 1.00 52.14 H new ATOM 0 HG3 GLN A 18 -5.496 -7.353 0.982 1.00 52.14 H new ATOM 0 HE21 GLN A 18 -7.007 -8.610 -0.164 1.00 73.32 H new ATOM 0 HE22 GLN A 18 -6.528 -10.069 -1.036 1.00 73.32 H new ATOM 268 N PRO A 19 -0.804 -7.239 2.658 1.00 14.13 N ATOM 269 CA PRO A 19 0.487 -7.592 3.257 1.00 51.33 C ATOM 270 C PRO A 19 0.961 -6.553 4.269 1.00 24.43 C ATOM 271 O PRO A 19 0.384 -5.474 4.401 1.00 41.31 O ATOM 272 CB PRO A 19 1.434 -7.638 2.056 1.00 21.35 C ATOM 273 CG PRO A 19 0.809 -6.738 1.046 1.00 2.13 C ATOM 274 CD PRO A 19 -0.675 -6.866 1.240 1.00 72.44 C ATOM 0 HA PRO A 19 0.435 -8.528 3.813 1.00 51.33 H new ATOM 0 HB2 PRO A 19 2.433 -7.296 2.326 1.00 21.35 H new ATOM 0 HB3 PRO A 19 1.537 -8.653 1.672 1.00 21.35 H new ATOM 0 HG2 PRO A 19 1.134 -5.707 1.188 1.00 2.13 H new ATOM 0 HG3 PRO A 19 1.097 -7.027 0.035 1.00 2.13 H new ATOM 0 HD2 PRO A 19 -1.191 -5.931 1.022 1.00 72.44 H new ATOM 0 HD3 PRO A 19 -1.102 -7.625 0.585 1.00 72.44 H new ATOM 279 N PRO A 20 2.035 -6.885 4.999 1.00 41.52 N ATOM 280 CA PRO A 20 2.609 -5.993 6.011 1.00 14.43 C ATOM 281 C PRO A 20 3.285 -4.774 5.392 1.00 72.14 C ATOM 282 O PRO A 20 4.513 -4.693 5.336 1.00 40.23 O ATOM 283 CB PRO A 20 3.643 -6.875 6.716 1.00 20.24 C ATOM 284 CG PRO A 20 4.013 -7.906 5.706 1.00 31.54 C ATOM 285 CD PRO A 20 2.772 -8.155 4.894 1.00 53.10 C ATOM 0 HA PRO A 20 1.847 -5.589 6.677 1.00 14.43 H new ATOM 0 HB2 PRO A 20 4.512 -6.295 7.026 1.00 20.24 H new ATOM 0 HB3 PRO A 20 3.227 -7.332 7.614 1.00 20.24 H new ATOM 0 HG2 PRO A 20 4.830 -7.557 5.074 1.00 31.54 H new ATOM 0 HG3 PRO A 20 4.353 -8.822 6.190 1.00 31.54 H new ATOM 0 HD2 PRO A 20 3.011 -8.396 3.858 1.00 53.10 H new ATOM 0 HD3 PRO A 20 2.193 -8.989 5.290 1.00 53.10 H new ATOM 290 N LEU A 21 2.476 -3.826 4.932 1.00 25.54 N ATOM 291 CA LEU A 21 2.996 -2.610 4.316 1.00 41.25 C ATOM 292 C LEU A 21 2.828 -1.414 5.250 1.00 14.35 C ATOM 293 O LEU A 21 2.201 -1.519 6.304 1.00 42.43 O ATOM 294 CB LEU A 21 2.282 -2.340 2.991 1.00 63.04 C ATOM 295 CG LEU A 21 2.706 -3.213 1.811 1.00 23.33 C ATOM 296 CD1 LEU A 21 1.752 -3.030 0.640 1.00 41.33 C ATOM 297 CD2 LEU A 21 4.134 -2.890 1.392 1.00 73.13 C ATOM 0 H LEU A 21 1.458 -3.876 4.974 1.00 25.54 H new ATOM 0 HA LEU A 21 4.059 -2.754 4.125 1.00 41.25 H new ATOM 0 HB2 LEU A 21 1.211 -2.468 3.146 1.00 63.04 H new ATOM 0 HB3 LEU A 21 2.442 -1.296 2.721 1.00 63.04 H new ATOM 0 HG LEU A 21 2.668 -4.256 2.125 1.00 23.33 H new ATOM 0 HD11 LEU A 21 2.071 -3.660 -0.191 1.00 41.33 H new ATOM 0 HD12 LEU A 21 0.744 -3.313 0.944 1.00 41.33 H new ATOM 0 HD13 LEU A 21 1.757 -1.986 0.326 1.00 41.33 H new ATOM 0 HD21 LEU A 21 4.418 -3.522 0.550 1.00 73.13 H new ATOM 0 HD22 LEU A 21 4.199 -1.843 1.097 1.00 73.13 H new ATOM 0 HD23 LEU A 21 4.809 -3.074 2.228 1.00 73.13 H new ATOM 308 N LYS A 22 3.392 -0.277 4.854 1.00 15.14 N ATOM 309 CA LYS A 22 3.303 0.939 5.652 1.00 42.04 C ATOM 310 C LYS A 22 3.139 2.165 4.759 1.00 34.30 C ATOM 311 O LYS A 22 4.003 2.464 3.934 1.00 43.11 O ATOM 312 CB LYS A 22 4.551 1.094 6.524 1.00 64.01 C ATOM 313 CG LYS A 22 4.282 1.771 7.857 1.00 22.11 C ATOM 314 CD LYS A 22 5.539 1.846 8.708 1.00 33.02 C ATOM 315 CE LYS A 22 6.003 0.464 9.139 1.00 34.34 C ATOM 316 NZ LYS A 22 7.081 -0.060 8.256 1.00 20.11 N ATOM 0 H LYS A 22 3.916 -0.173 3.985 1.00 15.14 H new ATOM 0 HA LYS A 22 2.426 0.859 6.294 1.00 42.04 H new ATOM 0 HB2 LYS A 22 4.981 0.109 6.707 1.00 64.01 H new ATOM 0 HB3 LYS A 22 5.297 1.671 5.977 1.00 64.01 H new ATOM 0 HG2 LYS A 22 3.898 2.776 7.685 1.00 22.11 H new ATOM 0 HG3 LYS A 22 3.509 1.222 8.395 1.00 22.11 H new ATOM 0 HD2 LYS A 22 6.332 2.338 8.145 1.00 33.02 H new ATOM 0 HD3 LYS A 22 5.347 2.458 9.589 1.00 33.02 H new ATOM 0 HE2 LYS A 22 6.364 0.506 10.167 1.00 34.34 H new ATOM 0 HE3 LYS A 22 5.157 -0.223 9.126 1.00 34.34 H new ATOM 0 HZ1 LYS A 22 6.956 -1.084 8.126 1.00 20.11 H new ATOM 0 HZ2 LYS A 22 7.034 0.415 7.332 1.00 20.11 H new ATOM 0 HZ3 LYS A 22 8.007 0.123 8.693 1.00 20.11 H new ATOM 326 N CYS A 23 2.027 2.871 4.930 1.00 11.10 N ATOM 327 CA CYS A 23 1.749 4.065 4.141 1.00 11.04 C ATOM 328 C CYS A 23 2.407 5.293 4.763 1.00 5.30 C ATOM 329 O CYS A 23 3.213 5.178 5.685 1.00 50.33 O ATOM 330 CB CYS A 23 0.241 4.286 4.023 1.00 74.51 C ATOM 331 SG CYS A 23 -0.675 2.841 3.397 1.00 22.42 S ATOM 0 H CYS A 23 1.303 2.637 5.609 1.00 11.10 H new ATOM 0 HA CYS A 23 2.166 3.916 3.145 1.00 11.04 H new ATOM 0 HB2 CYS A 23 -0.154 4.557 5.002 1.00 74.51 H new ATOM 0 HB3 CYS A 23 0.059 5.133 3.361 1.00 74.51 H new ATOM 335 N ASN A 24 2.056 6.469 4.251 1.00 71.14 N ATOM 336 CA ASN A 24 2.613 7.719 4.756 1.00 75.53 C ATOM 337 C ASN A 24 1.508 8.738 5.019 1.00 52.01 C ATOM 338 O ASN A 24 1.316 9.185 6.151 1.00 22.41 O ATOM 339 CB ASN A 24 3.623 8.291 3.760 1.00 41.32 C ATOM 340 CG ASN A 24 3.388 7.793 2.348 1.00 32.20 C ATOM 341 OD1 ASN A 24 3.708 6.650 2.019 1.00 14.21 O ATOM 342 ND2 ASN A 24 2.826 8.650 1.503 1.00 51.33 N ATOM 0 H ASN A 24 1.389 6.582 3.488 1.00 71.14 H new ATOM 0 HA ASN A 24 3.121 7.508 5.697 1.00 75.53 H new ATOM 0 HB2 ASN A 24 3.565 9.379 3.773 1.00 41.32 H new ATOM 0 HB3 ASN A 24 4.631 8.022 4.074 1.00 41.32 H new ATOM 0 HD21 ASN A 24 2.644 8.370 0.539 1.00 51.33 H new ATOM 0 HD22 ASN A 24 2.577 9.588 1.818 1.00 51.33 H new ATOM 348 N LYS A 25 0.783 9.102 3.967 1.00 30.51 N ATOM 349 CA LYS A 25 -0.304 10.067 4.082 1.00 32.42 C ATOM 350 C LYS A 25 -0.974 10.296 2.731 1.00 73.14 C ATOM 351 O LYS A 25 -2.184 10.511 2.656 1.00 3.41 O ATOM 352 CB LYS A 25 0.221 11.394 4.634 1.00 41.55 C ATOM 353 CG LYS A 25 -0.587 11.929 5.803 1.00 60.33 C ATOM 354 CD LYS A 25 -0.255 13.383 6.093 1.00 62.32 C ATOM 355 CE LYS A 25 -1.495 14.261 6.032 1.00 24.23 C ATOM 356 NZ LYS A 25 -1.449 15.357 7.039 1.00 53.12 N ATOM 0 H LYS A 25 0.929 8.743 3.024 1.00 30.51 H new ATOM 0 HA LYS A 25 -1.045 9.661 4.771 1.00 32.42 H new ATOM 0 HB2 LYS A 25 1.256 11.263 4.949 1.00 41.55 H new ATOM 0 HB3 LYS A 25 0.222 12.135 3.835 1.00 41.55 H new ATOM 0 HG2 LYS A 25 -1.651 11.835 5.584 1.00 60.33 H new ATOM 0 HG3 LYS A 25 -0.389 11.326 6.689 1.00 60.33 H new ATOM 0 HD2 LYS A 25 0.201 13.463 7.080 1.00 62.32 H new ATOM 0 HD3 LYS A 25 0.481 13.740 5.372 1.00 62.32 H new ATOM 0 HE2 LYS A 25 -1.588 14.689 5.034 1.00 24.23 H new ATOM 0 HE3 LYS A 25 -2.381 13.650 6.201 1.00 24.23 H new ATOM 0 HZ1 LYS A 25 -2.312 15.933 6.965 1.00 53.12 H new ATOM 0 HZ2 LYS A 25 -1.386 14.949 7.994 1.00 53.12 H new ATOM 0 HZ3 LYS A 25 -0.617 15.956 6.863 1.00 53.12 H new ATOM 366 N ALA A 26 -0.181 10.246 1.666 1.00 41.32 N ATOM 367 CA ALA A 26 -0.699 10.445 0.318 1.00 12.42 C ATOM 368 C ALA A 26 -1.040 9.112 -0.341 1.00 11.02 C ATOM 369 O ALA A 26 -1.091 9.011 -1.566 1.00 54.11 O ATOM 370 CB ALA A 26 0.309 11.210 -0.527 1.00 43.23 C ATOM 0 H ALA A 26 0.823 10.069 1.710 1.00 41.32 H new ATOM 0 HA ALA A 26 -1.615 11.031 0.390 1.00 12.42 H new ATOM 0 HB1 ALA A 26 -0.091 11.351 -1.531 1.00 43.23 H new ATOM 0 HB2 ALA A 26 0.501 12.182 -0.073 1.00 43.23 H new ATOM 0 HB3 ALA A 26 1.240 10.645 -0.583 1.00 43.23 H new ATOM 376 N GLN A 27 -1.271 8.094 0.481 1.00 23.22 N ATOM 377 CA GLN A 27 -1.606 6.767 -0.023 1.00 43.20 C ATOM 378 C GLN A 27 -0.499 6.232 -0.925 1.00 24.13 C ATOM 379 O GLN A 27 -0.423 6.581 -2.104 1.00 43.34 O ATOM 380 CB GLN A 27 -2.930 6.808 -0.789 1.00 43.31 C ATOM 381 CG GLN A 27 -4.154 6.773 0.110 1.00 64.13 C ATOM 382 CD GLN A 27 -4.111 7.828 1.198 1.00 63.12 C ATOM 383 OE1 GLN A 27 -4.080 7.510 2.387 1.00 31.05 O ATOM 384 NE2 GLN A 27 -4.108 9.093 0.796 1.00 53.42 N ATOM 0 H GLN A 27 -1.232 8.162 1.498 1.00 23.22 H new ATOM 0 HA GLN A 27 -1.709 6.097 0.831 1.00 43.20 H new ATOM 0 HB2 GLN A 27 -2.961 7.713 -1.396 1.00 43.31 H new ATOM 0 HB3 GLN A 27 -2.969 5.962 -1.475 1.00 43.31 H new ATOM 0 HG2 GLN A 27 -5.049 6.918 -0.496 1.00 64.13 H new ATOM 0 HG3 GLN A 27 -4.235 5.787 0.568 1.00 64.13 H new ATOM 0 HE21 GLN A 27 -4.134 9.312 -0.200 1.00 53.42 H new ATOM 0 HE22 GLN A 27 -4.079 9.846 1.483 1.00 53.42 H new ATOM 391 N ILE A 28 0.356 5.384 -0.365 1.00 74.12 N ATOM 392 CA ILE A 28 1.458 4.800 -1.120 1.00 41.44 C ATOM 393 C ILE A 28 1.755 3.381 -0.650 1.00 25.43 C ATOM 394 O ILE A 28 1.856 2.456 -1.458 1.00 42.41 O ATOM 395 CB ILE A 28 2.738 5.648 -0.994 1.00 43.32 C ATOM 396 CG1 ILE A 28 2.514 7.040 -1.590 1.00 44.14 C ATOM 397 CG2 ILE A 28 3.904 4.954 -1.681 1.00 20.33 C ATOM 398 CD1 ILE A 28 2.266 7.025 -3.083 1.00 41.15 C ATOM 0 H ILE A 28 0.307 5.086 0.609 1.00 74.12 H new ATOM 0 HA ILE A 28 1.148 4.777 -2.165 1.00 41.44 H new ATOM 0 HB ILE A 28 2.979 5.760 0.063 1.00 43.32 H new ATOM 0 HG12 ILE A 28 1.663 7.507 -1.093 1.00 44.14 H new ATOM 0 HG13 ILE A 28 3.385 7.661 -1.381 1.00 44.14 H new ATOM 0 HG21 ILE A 28 4.801 5.566 -1.583 1.00 20.33 H new ATOM 0 HG22 ILE A 28 4.075 3.983 -1.216 1.00 20.33 H new ATOM 0 HG23 ILE A 28 3.673 4.815 -2.737 1.00 20.33 H new ATOM 0 HD11 ILE A 28 2.116 8.045 -3.437 1.00 41.15 H new ATOM 0 HD12 ILE A 28 3.126 6.588 -3.590 1.00 41.15 H new ATOM 0 HD13 ILE A 28 1.377 6.432 -3.298 1.00 41.15 H new ATOM 409 N CYS A 29 1.893 3.213 0.661 1.00 63.35 N ATOM 410 CA CYS A 29 2.176 1.906 1.239 1.00 12.34 C ATOM 411 C CYS A 29 3.566 1.421 0.834 1.00 72.13 C ATOM 412 O CYS A 29 3.891 1.358 -0.352 1.00 13.52 O ATOM 413 CB CYS A 29 1.122 0.890 0.799 1.00 74.51 C ATOM 414 SG CYS A 29 0.164 0.169 2.171 1.00 62.43 S ATOM 0 H CYS A 29 1.813 3.967 1.343 1.00 63.35 H new ATOM 0 HA CYS A 29 2.146 2.003 2.324 1.00 12.34 H new ATOM 0 HB2 CYS A 29 0.435 1.373 0.105 1.00 74.51 H new ATOM 0 HB3 CYS A 29 1.614 0.086 0.252 1.00 74.51 H new ATOM 418 N VAL A 30 4.381 1.081 1.828 1.00 25.13 N ATOM 419 CA VAL A 30 5.734 0.601 1.575 1.00 34.30 C ATOM 420 C VAL A 30 6.360 0.031 2.843 1.00 12.23 C ATOM 421 O VAL A 30 5.730 0.001 3.900 1.00 45.22 O ATOM 422 CB VAL A 30 6.636 1.724 1.030 1.00 74.44 C ATOM 423 CG1 VAL A 30 6.776 1.611 -0.480 1.00 40.54 C ATOM 424 CG2 VAL A 30 6.084 3.086 1.423 1.00 45.34 C ATOM 0 H VAL A 30 4.128 1.129 2.815 1.00 25.13 H new ATOM 0 HA VAL A 30 5.656 -0.187 0.826 1.00 34.30 H new ATOM 0 HB VAL A 30 7.627 1.618 1.471 1.00 74.44 H new ATOM 0 HG11 VAL A 30 7.417 2.413 -0.847 1.00 40.54 H new ATOM 0 HG12 VAL A 30 7.219 0.648 -0.733 1.00 40.54 H new ATOM 0 HG13 VAL A 30 5.793 1.691 -0.944 1.00 40.54 H new ATOM 0 HG21 VAL A 30 6.733 3.869 1.030 1.00 45.34 H new ATOM 0 HG22 VAL A 30 5.082 3.205 1.011 1.00 45.34 H new ATOM 0 HG23 VAL A 30 6.041 3.162 2.510 1.00 45.34 H new ATOM 434 N ASP A 31 7.605 -0.421 2.730 1.00 42.34 N ATOM 435 CA ASP A 31 8.319 -0.988 3.868 1.00 71.43 C ATOM 436 C ASP A 31 9.762 -1.315 3.497 1.00 60.51 C ATOM 437 O ASP A 31 10.107 -1.472 2.325 1.00 70.52 O ATOM 438 CB ASP A 31 7.609 -2.249 4.365 1.00 62.13 C ATOM 439 CG ASP A 31 7.046 -3.082 3.229 1.00 52.51 C ATOM 440 OD1 ASP A 31 7.653 -3.085 2.138 1.00 44.25 O ATOM 441 OD2 ASP A 31 6.000 -3.732 3.434 1.00 22.11 O ATOM 0 H ASP A 31 8.140 -0.406 1.862 1.00 42.34 H new ATOM 0 HA ASP A 31 8.328 -0.246 4.666 1.00 71.43 H new ATOM 0 HB2 ASP A 31 8.309 -2.853 4.942 1.00 62.13 H new ATOM 0 HB3 ASP A 31 6.801 -1.966 5.039 1.00 62.13 H new ATOM 445 N PRO A 32 10.626 -1.419 4.517 1.00 22.32 N ATOM 446 CA PRO A 32 12.046 -1.727 4.323 1.00 23.53 C ATOM 447 C PRO A 32 12.270 -3.162 3.859 1.00 31.33 C ATOM 448 O PRO A 32 13.326 -3.494 3.320 1.00 55.20 O ATOM 449 CB PRO A 32 12.649 -1.514 5.713 1.00 14.13 C ATOM 450 CG PRO A 32 11.515 -1.729 6.654 1.00 63.24 C ATOM 451 CD PRO A 32 10.284 -1.244 5.938 1.00 41.40 C ATOM 0 HA PRO A 32 12.495 -1.105 3.549 1.00 23.53 H new ATOM 0 HB2 PRO A 32 13.461 -2.216 5.904 1.00 14.13 H new ATOM 0 HB3 PRO A 32 13.064 -0.511 5.815 1.00 14.13 H new ATOM 0 HG2 PRO A 32 11.423 -2.782 6.919 1.00 63.24 H new ATOM 0 HG3 PRO A 32 11.669 -1.179 7.582 1.00 63.24 H new ATOM 0 HD2 PRO A 32 9.404 -1.824 6.214 1.00 41.40 H new ATOM 0 HD3 PRO A 32 10.066 -0.202 6.174 1.00 41.40 H new ATOM 456 N LYS A 33 11.269 -4.010 4.070 1.00 72.22 N ATOM 457 CA LYS A 33 11.354 -5.410 3.672 1.00 22.04 C ATOM 458 C LYS A 33 11.530 -5.537 2.162 1.00 15.21 C ATOM 459 O LYS A 33 12.369 -6.302 1.687 1.00 24.33 O ATOM 460 CB LYS A 33 10.099 -6.165 4.115 1.00 12.01 C ATOM 461 CG LYS A 33 10.200 -6.742 5.518 1.00 23.55 C ATOM 462 CD LYS A 33 9.381 -5.937 6.511 1.00 71.03 C ATOM 463 CE LYS A 33 9.153 -6.711 7.801 1.00 62.13 C ATOM 464 NZ LYS A 33 8.103 -7.755 7.644 1.00 2.42 N ATOM 0 H LYS A 33 10.388 -3.752 4.515 1.00 72.22 H new ATOM 0 HA LYS A 33 12.225 -5.848 4.160 1.00 22.04 H new ATOM 0 HB2 LYS A 33 9.244 -5.490 4.069 1.00 12.01 H new ATOM 0 HB3 LYS A 33 9.905 -6.974 3.411 1.00 12.01 H new ATOM 0 HG2 LYS A 33 9.854 -7.776 5.513 1.00 23.55 H new ATOM 0 HG3 LYS A 33 11.244 -6.756 5.832 1.00 23.55 H new ATOM 0 HD2 LYS A 33 9.893 -5.001 6.733 1.00 71.03 H new ATOM 0 HD3 LYS A 33 8.420 -5.677 6.066 1.00 71.03 H new ATOM 0 HE2 LYS A 33 10.087 -7.179 8.113 1.00 62.13 H new ATOM 0 HE3 LYS A 33 8.863 -6.020 8.592 1.00 62.13 H new ATOM 0 HZ1 LYS A 33 7.893 -8.179 8.570 1.00 2.42 H new ATOM 0 HZ2 LYS A 33 7.239 -7.323 7.257 1.00 2.42 H new ATOM 0 HZ3 LYS A 33 8.442 -8.493 6.995 1.00 2.42 H new ATOM 474 N LYS A 34 10.734 -4.782 1.413 1.00 11.14 N ATOM 475 CA LYS A 34 10.803 -4.807 -0.043 1.00 32.23 C ATOM 476 C LYS A 34 10.363 -3.471 -0.632 1.00 52.43 C ATOM 477 O LYS A 34 9.185 -3.118 -0.585 1.00 74.10 O ATOM 478 CB LYS A 34 9.926 -5.933 -0.596 1.00 72.33 C ATOM 479 CG LYS A 34 10.679 -6.911 -1.482 1.00 50.31 C ATOM 480 CD LYS A 34 10.629 -8.323 -0.922 1.00 24.31 C ATOM 481 CE LYS A 34 11.584 -9.248 -1.659 1.00 30.13 C ATOM 482 NZ LYS A 34 10.943 -10.548 -2.004 1.00 54.22 N ATOM 0 H LYS A 34 10.033 -4.145 1.791 1.00 11.14 H new ATOM 0 HA LYS A 34 11.839 -4.987 -0.329 1.00 32.23 H new ATOM 0 HB2 LYS A 34 9.481 -6.478 0.237 1.00 72.33 H new ATOM 0 HB3 LYS A 34 9.106 -5.497 -1.166 1.00 72.33 H new ATOM 0 HG2 LYS A 34 10.250 -6.901 -2.484 1.00 50.31 H new ATOM 0 HG3 LYS A 34 11.717 -6.593 -1.577 1.00 50.31 H new ATOM 0 HD2 LYS A 34 10.884 -8.305 0.138 1.00 24.31 H new ATOM 0 HD3 LYS A 34 9.613 -8.711 -0.999 1.00 24.31 H new ATOM 0 HE2 LYS A 34 11.930 -8.761 -2.570 1.00 30.13 H new ATOM 0 HE3 LYS A 34 12.463 -9.429 -1.041 1.00 30.13 H new ATOM 0 HZ1 LYS A 34 11.627 -11.150 -2.505 1.00 54.22 H new ATOM 0 HZ2 LYS A 34 10.635 -11.025 -1.133 1.00 54.22 H new ATOM 0 HZ3 LYS A 34 10.119 -10.377 -2.615 1.00 54.22 H new ATOM 492 N GLY A 35 11.318 -2.731 -1.187 1.00 24.21 N ATOM 493 CA GLY A 35 11.008 -1.442 -1.779 1.00 31.41 C ATOM 494 C GLY A 35 12.022 -0.377 -1.412 1.00 62.14 C ATOM 495 O GLY A 35 13.226 -0.572 -1.580 1.00 23.33 O ATOM 0 H GLY A 35 12.300 -3.001 -1.237 1.00 24.21 H new ATOM 0 HA2 GLY A 35 10.969 -1.544 -2.864 1.00 31.41 H new ATOM 0 HA3 GLY A 35 10.018 -1.124 -1.453 1.00 31.41 H new ATOM 499 N TRP A 36 11.536 0.752 -0.910 1.00 62.12 N ATOM 500 CA TRP A 36 12.409 1.854 -0.519 1.00 34.32 C ATOM 501 C TRP A 36 13.188 2.383 -1.719 1.00 35.22 C ATOM 502 O TRP A 36 13.368 3.590 -1.871 1.00 25.13 O ATOM 503 CB TRP A 36 13.378 1.400 0.574 1.00 44.00 C ATOM 504 CG TRP A 36 13.828 2.516 1.468 1.00 14.34 C ATOM 505 CD1 TRP A 36 14.895 3.345 1.268 1.00 51.34 C ATOM 506 CD2 TRP A 36 13.227 2.922 2.703 1.00 22.24 C ATOM 507 NE1 TRP A 36 14.992 4.242 2.305 1.00 41.30 N ATOM 508 CE2 TRP A 36 13.981 4.004 3.197 1.00 63.11 C ATOM 509 CE3 TRP A 36 12.125 2.477 3.437 1.00 73.41 C ATOM 510 CZ2 TRP A 36 13.666 4.645 4.391 1.00 53.51 C ATOM 511 CZ3 TRP A 36 11.814 3.114 4.623 1.00 42.21 C ATOM 512 CH2 TRP A 36 12.581 4.189 5.091 1.00 62.11 C ATOM 0 H TRP A 36 10.542 0.929 -0.764 1.00 62.12 H new ATOM 0 HA TRP A 36 11.786 2.659 -0.131 1.00 34.32 H new ATOM 0 HB2 TRP A 36 12.898 0.630 1.179 1.00 44.00 H new ATOM 0 HB3 TRP A 36 14.251 0.942 0.109 1.00 44.00 H new ATOM 0 HD1 TRP A 36 15.563 3.302 0.421 1.00 51.34 H new ATOM 0 HE1 TRP A 36 15.703 4.968 2.395 1.00 41.30 H new ATOM 0 HE3 TRP A 36 11.527 1.650 3.084 1.00 73.41 H new ATOM 0 HZ2 TRP A 36 14.257 5.473 4.753 1.00 53.51 H new ATOM 0 HZ3 TRP A 36 10.965 2.777 5.199 1.00 42.21 H new ATOM 0 HH2 TRP A 36 12.311 4.667 6.021 1.00 62.11 H new TER 522 TRP A 36