USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 307 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 ARG N :NH3+ -136:sc= 0.0278 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -0.163 K(o=-0.16,f=-0.94) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.396 X(o=-0.4,f=-0.23) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.014) USER MOD Single : A 22 HIS : no HD1:sc= -3.64! C(o=-3.6!,f=-4.8!) USER MOD Single : A 26 ASN : amide:sc= -2.69! K(o=-2.7!,f=-0.14) USER MOD Single : A 30 GLN : amide:sc= -0.0946 K(o=-0.095,f=-1.2) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.989 0.720 -3.429 1.00 24.45 N ATOM 2 CA ARG A 1 2.640 0.904 -2.909 1.00 31.04 C ATOM 3 C ARG A 1 1.656 -0.031 -3.606 1.00 21.10 C ATOM 4 O ARG A 1 1.949 -0.575 -4.671 1.00 71.41 O ATOM 5 CB ARG A 1 2.195 2.356 -3.089 1.00 52.41 C ATOM 6 CG ARG A 1 1.464 2.924 -1.883 1.00 64.01 C ATOM 7 CD ARG A 1 1.009 4.354 -2.130 1.00 35.41 C ATOM 8 NE ARG A 1 0.495 4.982 -0.916 1.00 31.44 N ATOM 9 CZ ARG A 1 0.224 6.278 -0.817 1.00 4.42 C ATOM 10 NH1 ARG A 1 0.417 7.080 -1.855 1.00 42.11 N ATOM 11 NH2 ARG A 1 -0.241 6.776 0.322 1.00 24.42 N ATOM 0 H1 ARG A 1 4.665 0.697 -2.639 1.00 24.45 H new ATOM 0 H2 ARG A 1 4.039 -0.176 -3.954 1.00 24.45 H new ATOM 0 H3 ARG A 1 4.226 1.508 -4.065 1.00 24.45 H new ATOM 0 HA ARG A 1 2.652 0.664 -1.846 1.00 31.04 H new ATOM 0 HB2 ARG A 1 3.070 2.972 -3.296 1.00 52.41 H new ATOM 0 HB3 ARG A 1 1.545 2.422 -3.961 1.00 52.41 H new ATOM 0 HG2 ARG A 1 0.600 2.301 -1.653 1.00 64.01 H new ATOM 0 HG3 ARG A 1 2.119 2.895 -1.012 1.00 64.01 H new ATOM 0 HD2 ARG A 1 1.844 4.939 -2.515 1.00 35.41 H new ATOM 0 HD3 ARG A 1 0.235 4.361 -2.897 1.00 35.41 H new ATOM 0 HE ARG A 1 0.335 4.393 -0.099 1.00 31.44 H new ATOM 0 HH11 ARG A 1 0.774 6.702 -2.732 1.00 42.11 H new ATOM 0 HH12 ARG A 1 0.208 8.075 -1.776 1.00 42.11 H new ATOM 0 HH21 ARG A 1 -0.391 6.163 1.123 1.00 24.42 H new ATOM 0 HH22 ARG A 1 -0.449 7.772 0.396 1.00 24.42 H new ATOM 25 N CYS A 2 0.489 -0.214 -2.998 1.00 12.41 N ATOM 26 CA CYS A 2 -0.538 -1.083 -3.559 1.00 34.04 C ATOM 27 C CYS A 2 -1.890 -0.824 -2.899 1.00 2.20 C ATOM 28 O CYS A 2 -2.384 -1.648 -2.130 1.00 4.33 O ATOM 29 CB CYS A 2 -0.146 -2.551 -3.382 1.00 25.11 C ATOM 30 SG CYS A 2 -0.998 -3.691 -4.519 1.00 43.11 S ATOM 0 H CYS A 2 0.231 0.228 -2.116 1.00 12.41 H new ATOM 0 HA CYS A 2 -0.624 -0.862 -4.623 1.00 34.04 H new ATOM 0 HB2 CYS A 2 0.930 -2.648 -3.526 1.00 25.11 H new ATOM 0 HB3 CYS A 2 -0.359 -2.852 -2.356 1.00 25.11 H new ATOM 35 N GLN A 3 -2.481 0.326 -3.207 1.00 33.14 N ATOM 36 CA GLN A 3 -3.775 0.694 -2.643 1.00 71.54 C ATOM 37 C GLN A 3 -4.461 1.752 -3.501 1.00 10.13 C ATOM 38 O GLN A 3 -3.880 2.795 -3.800 1.00 4.43 O ATOM 39 CB GLN A 3 -3.604 1.210 -1.214 1.00 14.12 C ATOM 40 CG GLN A 3 -4.847 1.044 -0.354 1.00 54.25 C ATOM 41 CD GLN A 3 -5.577 2.353 -0.125 1.00 0.03 C ATOM 42 OE1 GLN A 3 -4.956 3.407 0.017 1.00 21.31 O ATOM 43 NE2 GLN A 3 -6.903 2.293 -0.087 1.00 0.12 N ATOM 0 H GLN A 3 -2.085 1.018 -3.843 1.00 33.14 H new ATOM 0 HA GLN A 3 -4.403 -0.197 -2.626 1.00 71.54 H new ATOM 0 HB2 GLN A 3 -2.774 0.683 -0.743 1.00 14.12 H new ATOM 0 HB3 GLN A 3 -3.334 2.265 -1.248 1.00 14.12 H new ATOM 0 HG2 GLN A 3 -5.523 0.334 -0.832 1.00 54.25 H new ATOM 0 HG3 GLN A 3 -4.564 0.617 0.608 1.00 54.25 H new ATOM 0 HE21 GLN A 3 -7.377 1.398 -0.210 1.00 0.12 H new ATOM 0 HE22 GLN A 3 -7.448 3.142 0.065 1.00 0.12 H new ATOM 52 N TYR A 4 -5.700 1.476 -3.893 1.00 43.53 N ATOM 53 CA TYR A 4 -6.464 2.404 -4.719 1.00 30.12 C ATOM 54 C TYR A 4 -5.760 2.657 -6.048 1.00 41.33 C ATOM 55 O TYR A 4 -4.829 3.457 -6.128 1.00 43.22 O ATOM 56 CB TYR A 4 -6.672 3.726 -3.979 1.00 5.43 C ATOM 57 CG TYR A 4 -7.916 4.471 -4.407 1.00 30.15 C ATOM 58 CD1 TYR A 4 -8.131 4.796 -5.740 1.00 63.24 C ATOM 59 CD2 TYR A 4 -8.877 4.850 -3.477 1.00 45.43 C ATOM 60 CE1 TYR A 4 -9.266 5.477 -6.136 1.00 61.50 C ATOM 61 CE2 TYR A 4 -10.015 5.530 -3.864 1.00 13.11 C ATOM 62 CZ TYR A 4 -10.205 5.841 -5.194 1.00 53.02 C ATOM 63 OH TYR A 4 -11.338 6.519 -5.583 1.00 43.23 O ATOM 0 H TYR A 4 -6.196 0.618 -3.652 1.00 43.53 H new ATOM 0 HA TYR A 4 -7.435 1.953 -4.923 1.00 30.12 H new ATOM 0 HB2 TYR A 4 -6.727 3.528 -2.908 1.00 5.43 H new ATOM 0 HB3 TYR A 4 -5.803 4.364 -4.141 1.00 5.43 H new ATOM 0 HD1 TYR A 4 -7.398 4.511 -6.480 1.00 63.24 H new ATOM 0 HD2 TYR A 4 -8.731 4.609 -2.434 1.00 45.43 H new ATOM 0 HE1 TYR A 4 -9.417 5.723 -7.177 1.00 61.50 H new ATOM 0 HE2 TYR A 4 -10.752 5.817 -3.129 1.00 13.11 H new ATOM 0 HH TYR A 4 -11.897 6.699 -4.798 1.00 43.23 H new ATOM 73 N GLY A 5 -6.213 1.969 -7.092 1.00 34.34 N ATOM 74 CA GLY A 5 -5.617 2.132 -8.404 1.00 40.44 C ATOM 75 C GLY A 5 -4.878 0.892 -8.864 1.00 64.51 C ATOM 76 O GLY A 5 -4.625 0.717 -10.056 1.00 54.43 O ATOM 0 H GLY A 5 -6.983 1.301 -7.052 1.00 34.34 H new ATOM 0 HA2 GLY A 5 -6.397 2.375 -9.126 1.00 40.44 H new ATOM 0 HA3 GLY A 5 -4.927 2.976 -8.384 1.00 40.44 H new ATOM 80 N TRP A 6 -4.528 0.029 -7.917 1.00 71.51 N ATOM 81 CA TRP A 6 -3.811 -1.202 -8.232 1.00 32.14 C ATOM 82 C TRP A 6 -4.529 -2.414 -7.648 1.00 63.34 C ATOM 83 O TRP A 6 -4.317 -2.773 -6.490 1.00 54.03 O ATOM 84 CB TRP A 6 -2.380 -1.134 -7.696 1.00 33.24 C ATOM 85 CG TRP A 6 -1.602 0.032 -8.226 1.00 61.41 C ATOM 86 CD1 TRP A 6 -1.130 1.095 -7.511 1.00 40.45 C ATOM 87 CD2 TRP A 6 -1.207 0.252 -9.585 1.00 32.53 C ATOM 88 NE1 TRP A 6 -0.466 1.963 -8.344 1.00 44.50 N ATOM 89 CE2 TRP A 6 -0.498 1.468 -9.621 1.00 11.23 C ATOM 90 CE3 TRP A 6 -1.382 -0.462 -10.774 1.00 2.44 C ATOM 91 CZ2 TRP A 6 0.033 1.985 -10.799 1.00 43.03 C ATOM 92 CZ3 TRP A 6 -0.854 0.053 -11.943 1.00 30.15 C ATOM 93 CH2 TRP A 6 -0.153 1.266 -11.949 1.00 23.04 C ATOM 0 H TRP A 6 -4.729 0.158 -6.925 1.00 71.51 H new ATOM 0 HA TRP A 6 -3.780 -1.309 -9.316 1.00 32.14 H new ATOM 0 HB2 TRP A 6 -2.410 -1.077 -6.608 1.00 33.24 H new ATOM 0 HB3 TRP A 6 -1.859 -2.056 -7.953 1.00 33.24 H new ATOM 0 HD1 TRP A 6 -1.259 1.233 -6.448 1.00 40.45 H new ATOM 0 HE1 TRP A 6 -0.021 2.835 -8.058 1.00 44.50 H new ATOM 0 HE3 TRP A 6 -1.920 -1.399 -10.779 1.00 2.44 H new ATOM 0 HZ2 TRP A 6 0.573 2.920 -10.806 1.00 43.03 H new ATOM 0 HZ3 TRP A 6 -0.984 -0.489 -12.868 1.00 30.15 H new ATOM 0 HH2 TRP A 6 0.248 1.641 -12.879 1.00 23.04 H new ATOM 104 N GLN A 7 -5.377 -3.041 -8.458 1.00 3.23 N ATOM 105 CA GLN A 7 -6.125 -4.213 -8.020 1.00 13.02 C ATOM 106 C GLN A 7 -5.964 -5.362 -9.009 1.00 74.51 C ATOM 107 O GLN A 7 -5.137 -5.302 -9.918 1.00 13.42 O ATOM 108 CB GLN A 7 -7.607 -3.867 -7.858 1.00 65.10 C ATOM 109 CG GLN A 7 -8.345 -3.720 -9.179 1.00 23.12 C ATOM 110 CD GLN A 7 -9.820 -3.426 -8.993 1.00 51.51 C ATOM 111 OE1 GLN A 7 -10.677 -4.112 -9.550 1.00 60.32 O ATOM 112 NE2 GLN A 7 -10.125 -2.400 -8.207 1.00 1.04 N ATOM 0 H GLN A 7 -5.563 -2.757 -9.420 1.00 3.23 H new ATOM 0 HA GLN A 7 -5.725 -4.529 -7.056 1.00 13.02 H new ATOM 0 HB2 GLN A 7 -8.090 -4.644 -7.266 1.00 65.10 H new ATOM 0 HB3 GLN A 7 -7.695 -2.937 -7.297 1.00 65.10 H new ATOM 0 HG2 GLN A 7 -7.889 -2.918 -9.759 1.00 23.12 H new ATOM 0 HG3 GLN A 7 -8.231 -4.636 -9.758 1.00 23.12 H new ATOM 0 HE21 GLN A 7 -9.383 -1.858 -7.765 1.00 1.04 H new ATOM 0 HE22 GLN A 7 -11.102 -2.154 -8.045 1.00 1.04 H new ATOM 121 N GLY A 8 -6.761 -6.411 -8.825 1.00 72.04 N ATOM 122 CA GLY A 8 -6.691 -7.560 -9.709 1.00 41.01 C ATOM 123 C GLY A 8 -5.998 -8.745 -9.066 1.00 11.33 C ATOM 124 O GLY A 8 -5.772 -8.759 -7.855 1.00 31.01 O ATOM 0 H GLY A 8 -7.453 -6.485 -8.080 1.00 72.04 H new ATOM 0 HA2 GLY A 8 -7.700 -7.849 -10.004 1.00 41.01 H new ATOM 0 HA3 GLY A 8 -6.160 -7.282 -10.619 1.00 41.01 H new ATOM 128 N LEU A 9 -5.661 -9.742 -9.876 1.00 31.33 N ATOM 129 CA LEU A 9 -4.991 -10.939 -9.378 1.00 50.22 C ATOM 130 C LEU A 9 -3.645 -10.588 -8.752 1.00 31.42 C ATOM 131 O LEU A 9 -3.148 -11.305 -7.883 1.00 22.31 O ATOM 132 CB LEU A 9 -4.792 -11.945 -10.513 1.00 42.21 C ATOM 133 CG LEU A 9 -4.290 -13.330 -10.102 1.00 55.31 C ATOM 134 CD1 LEU A 9 -5.447 -14.199 -9.634 1.00 73.02 C ATOM 135 CD2 LEU A 9 -3.554 -13.994 -11.256 1.00 30.50 C ATOM 0 H LEU A 9 -5.840 -9.746 -10.880 1.00 31.33 H new ATOM 0 HA LEU A 9 -5.622 -11.387 -8.611 1.00 50.22 H new ATOM 0 HB2 LEU A 9 -5.741 -12.065 -11.036 1.00 42.21 H new ATOM 0 HB3 LEU A 9 -4.086 -11.522 -11.227 1.00 42.21 H new ATOM 0 HG LEU A 9 -3.593 -13.212 -9.273 1.00 55.31 H new ATOM 0 HD11 LEU A 9 -5.071 -15.181 -9.346 1.00 73.02 H new ATOM 0 HD12 LEU A 9 -5.931 -13.730 -8.778 1.00 73.02 H new ATOM 0 HD13 LEU A 9 -6.169 -14.310 -10.443 1.00 73.02 H new ATOM 0 HD21 LEU A 9 -3.204 -14.978 -10.946 1.00 30.50 H new ATOM 0 HD22 LEU A 9 -4.229 -14.100 -12.105 1.00 30.50 H new ATOM 0 HD23 LEU A 9 -2.701 -13.380 -11.545 1.00 30.50 H new ATOM 147 N TYR A 10 -3.062 -9.481 -9.197 1.00 22.22 N ATOM 148 CA TYR A 10 -1.773 -9.035 -8.680 1.00 72.42 C ATOM 149 C TYR A 10 -1.645 -7.518 -8.772 1.00 62.02 C ATOM 150 O TYR A 10 -2.478 -6.848 -9.384 1.00 24.32 O ATOM 151 CB TYR A 10 -0.633 -9.703 -9.451 1.00 3.43 C ATOM 152 CG TYR A 10 -0.312 -11.100 -8.969 1.00 12.51 C ATOM 153 CD1 TYR A 10 0.520 -11.305 -7.875 1.00 51.14 C ATOM 154 CD2 TYR A 10 -0.843 -12.214 -9.607 1.00 23.22 C ATOM 155 CE1 TYR A 10 0.816 -12.579 -7.432 1.00 71.45 C ATOM 156 CE2 TYR A 10 -0.553 -13.492 -9.170 1.00 33.42 C ATOM 157 CZ TYR A 10 0.277 -13.670 -8.083 1.00 12.23 C ATOM 158 OH TYR A 10 0.568 -14.941 -7.644 1.00 21.04 O ATOM 0 H TYR A 10 -3.461 -8.876 -9.914 1.00 22.22 H new ATOM 0 HA TYR A 10 -1.711 -9.323 -7.631 1.00 72.42 H new ATOM 0 HB2 TYR A 10 -0.896 -9.744 -10.508 1.00 3.43 H new ATOM 0 HB3 TYR A 10 0.261 -9.085 -9.369 1.00 3.43 H new ATOM 0 HD1 TYR A 10 0.942 -10.453 -7.362 1.00 51.14 H new ATOM 0 HD2 TYR A 10 -1.493 -12.079 -10.459 1.00 23.22 H new ATOM 0 HE1 TYR A 10 1.466 -12.721 -6.581 1.00 71.45 H new ATOM 0 HE2 TYR A 10 -0.974 -14.348 -9.677 1.00 33.42 H new ATOM 0 HH TYR A 10 0.108 -15.596 -8.210 1.00 21.04 H new ATOM 168 N CYS A 11 -0.594 -6.982 -8.160 1.00 53.42 N ATOM 169 CA CYS A 11 -0.354 -5.544 -8.172 1.00 1.25 C ATOM 170 C CYS A 11 0.480 -5.141 -9.385 1.00 31.24 C ATOM 171 O CYS A 11 1.696 -5.333 -9.406 1.00 52.03 O ATOM 172 CB CYS A 11 0.356 -5.114 -6.886 1.00 34.00 C ATOM 173 SG CYS A 11 -0.040 -3.418 -6.350 1.00 24.41 S ATOM 0 H CYS A 11 0.105 -7.522 -7.650 1.00 53.42 H new ATOM 0 HA CYS A 11 -1.319 -5.041 -8.233 1.00 1.25 H new ATOM 0 HB2 CYS A 11 0.091 -5.807 -6.088 1.00 34.00 H new ATOM 0 HB3 CYS A 11 1.433 -5.195 -7.034 1.00 34.00 H new ATOM 178 N ASP A 12 -0.182 -4.583 -10.391 1.00 54.54 N ATOM 179 CA ASP A 12 0.497 -4.151 -11.608 1.00 32.33 C ATOM 180 C ASP A 12 -0.491 -3.529 -12.590 1.00 5.41 C ATOM 181 O ASP A 12 -0.157 -2.587 -13.309 1.00 51.33 O ATOM 182 CB ASP A 12 1.212 -5.333 -12.264 1.00 73.25 C ATOM 183 CG ASP A 12 0.345 -6.576 -12.320 1.00 10.20 C ATOM 184 OD1 ASP A 12 0.172 -7.226 -11.268 1.00 31.51 O ATOM 185 OD2 ASP A 12 -0.161 -6.897 -13.415 1.00 70.33 O ATOM 0 H ASP A 12 -1.189 -4.419 -10.389 1.00 54.54 H new ATOM 0 HA ASP A 12 1.234 -3.396 -11.336 1.00 32.33 H new ATOM 0 HB2 ASP A 12 1.512 -5.057 -13.275 1.00 73.25 H new ATOM 0 HB3 ASP A 12 2.124 -5.555 -11.710 1.00 73.25 H new ATOM 190 N LYS A 13 -1.707 -4.062 -12.615 1.00 54.55 N ATOM 191 CA LYS A 13 -2.745 -3.559 -13.509 1.00 24.13 C ATOM 192 C LYS A 13 -3.423 -2.328 -12.917 1.00 4.42 C ATOM 193 O LYS A 13 -3.798 -2.317 -11.744 1.00 55.52 O ATOM 194 CB LYS A 13 -3.786 -4.648 -13.778 1.00 1.21 C ATOM 195 CG LYS A 13 -3.403 -5.590 -14.906 1.00 21.22 C ATOM 196 CD LYS A 13 -4.053 -6.954 -14.738 1.00 45.52 C ATOM 197 CE LYS A 13 -5.366 -7.043 -15.501 1.00 5.22 C ATOM 198 NZ LYS A 13 -6.330 -7.963 -14.838 1.00 35.21 N ATOM 0 H LYS A 13 -1.999 -4.842 -12.027 1.00 54.55 H new ATOM 0 HA LYS A 13 -2.273 -3.275 -14.450 1.00 24.13 H new ATOM 0 HB2 LYS A 13 -3.937 -5.228 -12.867 1.00 1.21 H new ATOM 0 HB3 LYS A 13 -4.739 -4.177 -14.017 1.00 1.21 H new ATOM 0 HG2 LYS A 13 -3.704 -5.158 -15.860 1.00 21.22 H new ATOM 0 HG3 LYS A 13 -2.319 -5.703 -14.935 1.00 21.22 H new ATOM 0 HD2 LYS A 13 -3.372 -7.729 -15.091 1.00 45.52 H new ATOM 0 HD3 LYS A 13 -4.232 -7.145 -13.680 1.00 45.52 H new ATOM 0 HE2 LYS A 13 -5.808 -6.050 -15.581 1.00 5.22 H new ATOM 0 HE3 LYS A 13 -5.173 -7.389 -16.517 1.00 5.22 H new ATOM 0 HZ1 LYS A 13 -7.212 -7.997 -15.388 1.00 35.21 H new ATOM 0 HZ2 LYS A 13 -5.919 -8.917 -14.784 1.00 35.21 H new ATOM 0 HZ3 LYS A 13 -6.534 -7.619 -13.878 1.00 35.21 H new ATOM 212 N CYS A 14 -3.577 -1.292 -13.735 1.00 73.22 N ATOM 213 CA CYS A 14 -4.211 -0.056 -13.294 1.00 11.24 C ATOM 214 C CYS A 14 -5.688 -0.035 -13.677 1.00 10.42 C ATOM 215 O CYS A 14 -6.278 1.031 -13.856 1.00 42.35 O ATOM 216 CB CYS A 14 -3.498 1.153 -13.902 1.00 43.11 C ATOM 217 SG CYS A 14 -3.800 1.375 -15.685 1.00 2.12 S ATOM 0 H CYS A 14 -3.271 -1.284 -14.708 1.00 73.22 H new ATOM 0 HA CYS A 14 -4.135 -0.006 -12.208 1.00 11.24 H new ATOM 0 HB2 CYS A 14 -3.817 2.052 -13.376 1.00 43.11 H new ATOM 0 HB3 CYS A 14 -2.426 1.050 -13.736 1.00 43.11 H new ATOM 222 N ILE A 15 -6.279 -1.219 -13.800 1.00 4.54 N ATOM 223 CA ILE A 15 -7.686 -1.336 -14.160 1.00 11.22 C ATOM 224 C ILE A 15 -7.988 -0.580 -15.449 1.00 74.24 C ATOM 225 O ILE A 15 -8.553 0.514 -15.439 1.00 63.03 O ATOM 226 CB ILE A 15 -8.600 -0.804 -13.040 1.00 40.31 C ATOM 227 CG1 ILE A 15 -7.955 -1.035 -11.672 1.00 61.41 C ATOM 228 CG2 ILE A 15 -9.965 -1.472 -13.108 1.00 70.10 C ATOM 229 CD1 ILE A 15 -8.828 -0.609 -10.512 1.00 64.15 C ATOM 0 H ILE A 15 -5.805 -2.110 -13.656 1.00 4.54 H new ATOM 0 HA ILE A 15 -7.887 -2.397 -14.308 1.00 11.22 H new ATOM 0 HB ILE A 15 -8.735 0.268 -13.180 1.00 40.31 H new ATOM 0 HG12 ILE A 15 -7.715 -2.093 -11.566 1.00 61.41 H new ATOM 0 HG13 ILE A 15 -7.013 -0.489 -11.627 1.00 61.41 H new ATOM 0 HG21 ILE A 15 -10.599 -1.086 -12.310 1.00 70.10 H new ATOM 0 HG22 ILE A 15 -10.426 -1.260 -14.073 1.00 70.10 H new ATOM 0 HG23 ILE A 15 -9.849 -2.549 -12.990 1.00 70.10 H new ATOM 0 HD11 ILE A 15 -8.307 -0.802 -9.574 1.00 64.15 H new ATOM 0 HD12 ILE A 15 -9.047 0.456 -10.593 1.00 64.15 H new ATOM 0 HD13 ILE A 15 -9.760 -1.173 -10.532 1.00 64.15 H new ATOM 241 N PRO A 16 -7.606 -1.177 -16.588 1.00 52.02 N ATOM 242 CA PRO A 16 -7.828 -0.579 -17.908 1.00 72.32 C ATOM 243 C PRO A 16 -9.303 -0.563 -18.297 1.00 4.24 C ATOM 244 O PRO A 16 -9.725 0.234 -19.135 1.00 14.32 O ATOM 245 CB PRO A 16 -7.038 -1.492 -18.849 1.00 24.55 C ATOM 246 CG PRO A 16 -6.979 -2.803 -18.143 1.00 30.20 C ATOM 247 CD PRO A 16 -6.929 -2.481 -16.675 1.00 24.40 C ATOM 0 HA PRO A 16 -7.514 0.464 -17.940 1.00 72.32 H new ATOM 0 HB2 PRO A 16 -7.531 -1.585 -19.817 1.00 24.55 H new ATOM 0 HB3 PRO A 16 -6.039 -1.098 -19.037 1.00 24.55 H new ATOM 0 HG2 PRO A 16 -7.851 -3.413 -18.379 1.00 30.20 H new ATOM 0 HG3 PRO A 16 -6.100 -3.371 -18.448 1.00 30.20 H new ATOM 0 HD2 PRO A 16 -7.439 -3.239 -16.080 1.00 24.40 H new ATOM 0 HD3 PRO A 16 -5.903 -2.426 -16.310 1.00 24.40 H new ATOM 255 N HIS A 17 -10.082 -1.447 -17.682 1.00 63.31 N ATOM 256 CA HIS A 17 -11.510 -1.533 -17.963 1.00 74.33 C ATOM 257 C HIS A 17 -12.158 -0.152 -17.915 1.00 64.53 C ATOM 258 O HIS A 17 -12.673 0.353 -18.912 1.00 41.35 O ATOM 259 CB HIS A 17 -12.194 -2.465 -16.962 1.00 3.23 C ATOM 260 CG HIS A 17 -12.528 -3.811 -17.527 1.00 55.54 C ATOM 261 ND1 HIS A 17 -13.613 -4.553 -17.111 1.00 73.23 N ATOM 262 CD2 HIS A 17 -11.915 -4.546 -18.484 1.00 32.54 C ATOM 263 CE1 HIS A 17 -13.652 -5.688 -17.786 1.00 23.42 C ATOM 264 NE2 HIS A 17 -12.632 -5.709 -18.626 1.00 14.15 N ATOM 0 H HIS A 17 -9.748 -2.114 -16.986 1.00 63.31 H new ATOM 0 HA HIS A 17 -11.633 -1.938 -18.967 1.00 74.33 H new ATOM 0 HB2 HIS A 17 -11.544 -2.595 -16.097 1.00 3.23 H new ATOM 0 HB3 HIS A 17 -13.109 -1.993 -16.605 1.00 3.23 H new ATOM 0 HD2 HIS A 17 -11.027 -4.270 -19.034 1.00 32.54 H new ATOM 0 HE1 HIS A 17 -14.392 -6.466 -17.671 1.00 23.42 H new ATOM 0 HE2 HIS A 17 -12.413 -6.466 -19.274 1.00 14.15 H new ATOM 272 N PRO A 18 -12.132 0.473 -16.729 1.00 32.42 N ATOM 273 CA PRO A 18 -12.712 1.803 -16.522 1.00 73.04 C ATOM 274 C PRO A 18 -11.918 2.898 -17.226 1.00 64.55 C ATOM 275 O PRO A 18 -11.079 3.559 -16.616 1.00 50.44 O ATOM 276 CB PRO A 18 -12.647 1.987 -15.004 1.00 63.12 C ATOM 277 CG PRO A 18 -11.527 1.108 -14.564 1.00 51.12 C ATOM 278 CD PRO A 18 -11.535 -0.071 -15.498 1.00 2.14 C ATOM 0 HA PRO A 18 -13.720 1.876 -16.931 1.00 73.04 H new ATOM 0 HB2 PRO A 18 -12.461 3.028 -14.739 1.00 63.12 H new ATOM 0 HB3 PRO A 18 -13.586 1.700 -14.530 1.00 63.12 H new ATOM 0 HG2 PRO A 18 -10.575 1.636 -14.610 1.00 51.12 H new ATOM 0 HG3 PRO A 18 -11.664 0.789 -13.531 1.00 51.12 H new ATOM 0 HD2 PRO A 18 -10.529 -0.451 -15.674 1.00 2.14 H new ATOM 0 HD3 PRO A 18 -12.123 -0.897 -15.097 1.00 2.14 H new ATOM 286 N GLY A 19 -12.188 3.083 -18.515 1.00 43.12 N ATOM 287 CA GLY A 19 -11.489 4.099 -19.281 1.00 13.14 C ATOM 288 C GLY A 19 -10.975 3.575 -20.606 1.00 65.44 C ATOM 289 O GLY A 19 -10.783 4.339 -21.553 1.00 34.41 O ATOM 0 H GLY A 19 -12.878 2.548 -19.042 1.00 43.12 H new ATOM 0 HA2 GLY A 19 -12.160 4.939 -19.462 1.00 13.14 H new ATOM 0 HA3 GLY A 19 -10.652 4.480 -18.695 1.00 13.14 H new ATOM 293 N CYS A 20 -10.748 2.267 -20.676 1.00 5.14 N ATOM 294 CA CYS A 20 -10.249 1.640 -21.894 1.00 15.40 C ATOM 295 C CYS A 20 -10.841 0.245 -22.069 1.00 22.54 C ATOM 296 O CYS A 20 -11.615 -0.223 -21.233 1.00 40.41 O ATOM 297 CB CYS A 20 -8.722 1.559 -21.863 1.00 30.12 C ATOM 298 SG CYS A 20 -7.886 2.969 -22.657 1.00 2.33 S ATOM 0 H CYS A 20 -10.902 1.620 -19.902 1.00 5.14 H new ATOM 0 HA CYS A 20 -10.555 2.254 -22.741 1.00 15.40 H new ATOM 0 HB2 CYS A 20 -8.393 1.493 -20.826 1.00 30.12 H new ATOM 0 HB3 CYS A 20 -8.408 0.639 -22.356 1.00 30.12 H new ATOM 303 N VAL A 21 -10.470 -0.417 -23.160 1.00 52.25 N ATOM 304 CA VAL A 21 -10.962 -1.760 -23.445 1.00 11.42 C ATOM 305 C VAL A 21 -9.814 -2.760 -23.525 1.00 13.20 C ATOM 306 O VAL A 21 -9.860 -3.824 -22.907 1.00 62.24 O ATOM 307 CB VAL A 21 -11.756 -1.799 -24.764 1.00 42.23 C ATOM 308 CG1 VAL A 21 -12.420 -3.155 -24.948 1.00 1.21 C ATOM 309 CG2 VAL A 21 -12.788 -0.682 -24.798 1.00 44.42 C ATOM 0 H VAL A 21 -9.830 -0.045 -23.862 1.00 52.25 H new ATOM 0 HA VAL A 21 -11.624 -2.036 -22.624 1.00 11.42 H new ATOM 0 HB VAL A 21 -11.062 -1.646 -25.590 1.00 42.23 H new ATOM 0 HG11 VAL A 21 -12.976 -3.163 -25.885 1.00 1.21 H new ATOM 0 HG12 VAL A 21 -11.657 -3.933 -24.972 1.00 1.21 H new ATOM 0 HG13 VAL A 21 -13.103 -3.341 -24.119 1.00 1.21 H new ATOM 0 HG21 VAL A 21 -13.340 -0.725 -25.737 1.00 44.42 H new ATOM 0 HG22 VAL A 21 -13.480 -0.801 -23.965 1.00 44.42 H new ATOM 0 HG23 VAL A 21 -12.284 0.281 -24.717 1.00 44.42 H new ATOM 319 N HIS A 22 -8.785 -2.411 -24.290 1.00 3.31 N ATOM 320 CA HIS A 22 -7.623 -3.278 -24.450 1.00 41.13 C ATOM 321 C HIS A 22 -6.333 -2.463 -24.455 1.00 11.23 C ATOM 322 O HIS A 22 -6.341 -1.272 -24.764 1.00 65.20 O ATOM 323 CB HIS A 22 -7.736 -4.083 -25.745 1.00 43.34 C ATOM 324 CG HIS A 22 -9.072 -4.732 -25.933 1.00 33.15 C ATOM 325 ND1 HIS A 22 -9.591 -5.654 -25.048 1.00 73.35 N ATOM 326 CD2 HIS A 22 -9.998 -4.587 -26.909 1.00 14.51 C ATOM 327 CE1 HIS A 22 -10.778 -6.049 -25.474 1.00 21.31 C ATOM 328 NE2 HIS A 22 -11.049 -5.416 -26.601 1.00 4.11 N ATOM 0 H HIS A 22 -8.732 -1.534 -24.809 1.00 3.31 H new ATOM 0 HA HIS A 22 -7.594 -3.965 -23.605 1.00 41.13 H new ATOM 0 HB2 HIS A 22 -7.539 -3.424 -26.591 1.00 43.34 H new ATOM 0 HB3 HIS A 22 -6.963 -4.852 -25.754 1.00 43.34 H new ATOM 0 HD2 HIS A 22 -9.924 -3.940 -27.770 1.00 14.51 H new ATOM 0 HE1 HIS A 22 -11.418 -6.768 -24.984 1.00 21.31 H new ATOM 0 HE2 HIS A 22 -11.900 -5.525 -27.153 1.00 4.11 H new ATOM 336 N GLY A 23 -5.226 -3.113 -24.108 1.00 72.23 N ATOM 337 CA GLY A 23 -3.945 -2.433 -24.078 1.00 2.10 C ATOM 338 C GLY A 23 -3.209 -2.640 -22.769 1.00 70.20 C ATOM 339 O GLY A 23 -3.435 -3.631 -22.073 1.00 5.41 O ATOM 0 H GLY A 23 -5.194 -4.099 -23.847 1.00 72.23 H new ATOM 0 HA2 GLY A 23 -3.326 -2.794 -24.900 1.00 2.10 H new ATOM 0 HA3 GLY A 23 -4.100 -1.366 -24.240 1.00 2.10 H new ATOM 343 N ILE A 24 -2.326 -1.706 -22.434 1.00 11.40 N ATOM 344 CA ILE A 24 -1.555 -1.791 -21.200 1.00 63.32 C ATOM 345 C ILE A 24 -1.459 -0.432 -20.516 1.00 43.22 C ATOM 346 O ILE A 24 -2.052 0.547 -20.970 1.00 50.10 O ATOM 347 CB ILE A 24 -0.133 -2.324 -21.461 1.00 12.21 C ATOM 348 CG1 ILE A 24 0.624 -1.381 -22.398 1.00 4.42 C ATOM 349 CG2 ILE A 24 -0.192 -3.727 -22.047 1.00 13.50 C ATOM 350 CD1 ILE A 24 2.016 -1.037 -21.914 1.00 33.23 C ATOM 0 H ILE A 24 -2.127 -0.881 -23.000 1.00 11.40 H new ATOM 0 HA ILE A 24 -2.081 -2.487 -20.546 1.00 63.32 H new ATOM 0 HB ILE A 24 0.402 -2.370 -20.512 1.00 12.21 H new ATOM 0 HG12 ILE A 24 0.694 -1.841 -23.384 1.00 4.42 H new ATOM 0 HG13 ILE A 24 0.051 -0.461 -22.515 1.00 4.42 H new ATOM 0 HG21 ILE A 24 0.820 -4.090 -22.226 1.00 13.50 H new ATOM 0 HG22 ILE A 24 -0.698 -4.393 -21.347 1.00 13.50 H new ATOM 0 HG23 ILE A 24 -0.741 -3.705 -22.988 1.00 13.50 H new ATOM 0 HD11 ILE A 24 2.494 -0.365 -22.627 1.00 33.23 H new ATOM 0 HD12 ILE A 24 1.953 -0.548 -20.942 1.00 33.23 H new ATOM 0 HD13 ILE A 24 2.606 -1.949 -21.824 1.00 33.23 H new ATOM 362 N CYS A 25 -0.706 -0.378 -19.422 1.00 50.25 N ATOM 363 CA CYS A 25 -0.530 0.862 -18.675 1.00 61.43 C ATOM 364 C CYS A 25 0.495 0.683 -17.559 1.00 21.20 C ATOM 365 O CYS A 25 0.666 -0.414 -17.029 1.00 34.20 O ATOM 366 CB CYS A 25 -1.865 1.321 -18.087 1.00 55.44 C ATOM 367 SG CYS A 25 -2.457 0.301 -16.699 1.00 55.13 S ATOM 0 H CYS A 25 -0.208 -1.179 -19.033 1.00 50.25 H new ATOM 0 HA CYS A 25 -0.163 1.623 -19.363 1.00 61.43 H new ATOM 0 HB2 CYS A 25 -1.765 2.352 -17.749 1.00 55.44 H new ATOM 0 HB3 CYS A 25 -2.618 1.315 -18.875 1.00 55.44 H new ATOM 372 N ASN A 26 1.175 1.770 -17.207 1.00 74.45 N ATOM 373 CA ASN A 26 2.183 1.733 -16.155 1.00 0.25 C ATOM 374 C ASN A 26 1.772 2.613 -14.977 1.00 65.35 C ATOM 375 O ASN A 26 2.195 2.386 -13.844 1.00 51.02 O ATOM 376 CB ASN A 26 3.537 2.192 -16.700 1.00 71.43 C ATOM 377 CG ASN A 26 3.655 3.702 -16.759 1.00 41.32 C ATOM 378 OD1 ASN A 26 4.313 4.318 -15.920 1.00 71.12 O ATOM 379 ND2 ASN A 26 3.016 4.307 -17.754 1.00 10.22 N ATOM 0 H ASN A 26 1.046 2.687 -17.635 1.00 74.45 H new ATOM 0 HA ASN A 26 2.270 0.704 -15.805 1.00 0.25 H new ATOM 0 HB2 ASN A 26 4.333 1.793 -16.071 1.00 71.43 H new ATOM 0 HB3 ASN A 26 3.682 1.780 -17.699 1.00 71.43 H new ATOM 0 HD21 ASN A 26 3.059 5.322 -17.845 1.00 10.22 H new ATOM 0 HD22 ASN A 26 2.482 3.757 -18.427 1.00 10.22 H new ATOM 386 N GLU A 27 0.946 3.616 -15.255 1.00 40.25 N ATOM 387 CA GLU A 27 0.479 4.530 -14.219 1.00 72.42 C ATOM 388 C GLU A 27 -0.987 4.269 -13.885 1.00 12.10 C ATOM 389 O GLU A 27 -1.727 3.659 -14.657 1.00 52.31 O ATOM 390 CB GLU A 27 0.661 5.981 -14.668 1.00 11.13 C ATOM 391 CG GLU A 27 1.896 6.648 -14.085 1.00 34.10 C ATOM 392 CD GLU A 27 2.275 7.918 -14.821 1.00 50.21 C ATOM 393 OE1 GLU A 27 2.403 7.870 -16.062 1.00 73.32 O ATOM 394 OE2 GLU A 27 2.444 8.961 -14.155 1.00 52.11 O ATOM 0 H GLU A 27 0.586 3.817 -16.188 1.00 40.25 H new ATOM 0 HA GLU A 27 1.075 4.358 -13.322 1.00 72.42 H new ATOM 0 HB2 GLU A 27 0.721 6.011 -15.756 1.00 11.13 H new ATOM 0 HB3 GLU A 27 -0.221 6.554 -14.382 1.00 11.13 H new ATOM 0 HG2 GLU A 27 1.717 6.880 -13.035 1.00 34.10 H new ATOM 0 HG3 GLU A 27 2.732 5.949 -14.119 1.00 34.10 H new ATOM 401 N PRO A 28 -1.418 4.741 -12.706 1.00 3.43 N ATOM 402 CA PRO A 28 -2.798 4.572 -12.241 1.00 43.24 C ATOM 403 C PRO A 28 -3.787 5.406 -13.048 1.00 12.43 C ATOM 404 O PRO A 28 -3.607 6.613 -13.211 1.00 13.21 O ATOM 405 CB PRO A 28 -2.746 5.058 -10.791 1.00 10.22 C ATOM 406 CG PRO A 28 -1.596 6.004 -10.749 1.00 51.41 C ATOM 407 CD PRO A 28 -0.590 5.478 -11.735 1.00 74.31 C ATOM 0 HA PRO A 28 -3.141 3.543 -12.347 1.00 43.24 H new ATOM 0 HB2 PRO A 28 -3.675 5.551 -10.505 1.00 10.22 H new ATOM 0 HB3 PRO A 28 -2.601 4.227 -10.100 1.00 10.22 H new ATOM 0 HG2 PRO A 28 -1.911 7.013 -11.014 1.00 51.41 H new ATOM 0 HG3 PRO A 28 -1.170 6.056 -9.747 1.00 51.41 H new ATOM 0 HD2 PRO A 28 -0.034 6.285 -12.212 1.00 74.31 H new ATOM 0 HD3 PRO A 28 0.141 4.828 -11.255 1.00 74.31 H new ATOM 415 N TRP A 29 -4.831 4.756 -13.549 1.00 10.30 N ATOM 416 CA TRP A 29 -5.850 5.439 -14.338 1.00 44.54 C ATOM 417 C TRP A 29 -5.254 6.004 -15.624 1.00 33.04 C ATOM 418 O TRP A 29 -5.382 7.195 -15.906 1.00 35.13 O ATOM 419 CB TRP A 29 -6.489 6.563 -13.521 1.00 42.32 C ATOM 420 CG TRP A 29 -6.863 6.148 -12.131 1.00 23.25 C ATOM 421 CD1 TRP A 29 -6.583 6.815 -10.972 1.00 44.35 C ATOM 422 CD2 TRP A 29 -7.583 4.970 -11.753 1.00 33.23 C ATOM 423 NE1 TRP A 29 -7.086 6.123 -9.897 1.00 41.24 N ATOM 424 CE2 TRP A 29 -7.705 4.988 -10.349 1.00 51.04 C ATOM 425 CE3 TRP A 29 -8.139 3.903 -12.463 1.00 75.40 C ATOM 426 CZ2 TRP A 29 -8.359 3.980 -9.646 1.00 64.31 C ATOM 427 CZ3 TRP A 29 -8.787 2.902 -11.763 1.00 55.55 C ATOM 428 CH2 TRP A 29 -8.894 2.947 -10.367 1.00 25.20 C ATOM 0 H TRP A 29 -4.994 3.757 -13.423 1.00 10.30 H new ATOM 0 HA TRP A 29 -6.617 4.711 -14.603 1.00 44.54 H new ATOM 0 HB2 TRP A 29 -5.796 7.403 -13.468 1.00 42.32 H new ATOM 0 HB3 TRP A 29 -7.380 6.917 -14.039 1.00 42.32 H new ATOM 0 HD1 TRP A 29 -6.045 7.749 -10.910 1.00 44.35 H new ATOM 0 HE1 TRP A 29 -7.011 6.408 -8.921 1.00 41.24 H new ATOM 0 HE3 TRP A 29 -8.064 3.861 -13.540 1.00 75.40 H new ATOM 0 HZ2 TRP A 29 -8.441 4.012 -8.570 1.00 64.31 H new ATOM 0 HZ3 TRP A 29 -9.218 2.071 -12.302 1.00 55.55 H new ATOM 0 HH2 TRP A 29 -9.409 2.151 -9.850 1.00 25.20 H new ATOM 439 N GLN A 30 -4.604 5.142 -16.398 1.00 71.43 N ATOM 440 CA GLN A 30 -3.989 5.556 -17.654 1.00 11.55 C ATOM 441 C GLN A 30 -4.411 4.638 -18.796 1.00 2.21 C ATOM 442 O GLN A 30 -5.197 3.710 -18.603 1.00 0.42 O ATOM 443 CB GLN A 30 -2.465 5.560 -17.522 1.00 50.24 C ATOM 444 CG GLN A 30 -1.842 6.935 -17.704 1.00 31.11 C ATOM 445 CD GLN A 30 -0.562 6.893 -18.515 1.00 3.05 C ATOM 446 OE1 GLN A 30 0.104 5.860 -18.592 1.00 52.04 O ATOM 447 NE2 GLN A 30 -0.210 8.019 -19.124 1.00 64.01 N ATOM 0 H GLN A 30 -4.489 4.153 -16.178 1.00 71.43 H new ATOM 0 HA GLN A 30 -4.330 6.566 -17.881 1.00 11.55 H new ATOM 0 HB2 GLN A 30 -2.193 5.174 -16.540 1.00 50.24 H new ATOM 0 HB3 GLN A 30 -2.043 4.878 -18.260 1.00 50.24 H new ATOM 0 HG2 GLN A 30 -2.559 7.592 -18.197 1.00 31.11 H new ATOM 0 HG3 GLN A 30 -1.634 7.368 -16.725 1.00 31.11 H new ATOM 0 HE21 GLN A 30 -0.792 8.852 -19.033 1.00 64.01 H new ATOM 0 HE22 GLN A 30 0.643 8.051 -19.683 1.00 64.01 H new ATOM 456 N CYS A 31 -3.883 4.903 -19.987 1.00 35.14 N ATOM 457 CA CYS A 31 -4.205 4.101 -21.161 1.00 52.51 C ATOM 458 C CYS A 31 -3.052 4.114 -22.160 1.00 61.54 C ATOM 459 O CYS A 31 -2.833 5.103 -22.860 1.00 44.04 O ATOM 460 CB CYS A 31 -5.478 4.625 -21.829 1.00 13.33 C ATOM 461 SG CYS A 31 -7.017 3.939 -21.137 1.00 32.25 S ATOM 0 H CYS A 31 -3.231 5.667 -20.164 1.00 35.14 H new ATOM 0 HA CYS A 31 -4.370 3.074 -20.835 1.00 52.51 H new ATOM 0 HB2 CYS A 31 -5.503 5.711 -21.737 1.00 13.33 H new ATOM 0 HB3 CYS A 31 -5.437 4.396 -22.894 1.00 13.33 H new ATOM 466 N LEU A 32 -2.318 3.008 -22.221 1.00 71.14 N ATOM 467 CA LEU A 32 -1.187 2.890 -23.135 1.00 61.11 C ATOM 468 C LEU A 32 -1.499 1.914 -24.265 1.00 20.42 C ATOM 469 O LEU A 32 -1.493 0.698 -24.069 1.00 33.04 O ATOM 470 CB LEU A 32 0.060 2.430 -22.378 1.00 32.53 C ATOM 471 CG LEU A 32 0.583 3.384 -21.304 1.00 65.00 C ATOM 472 CD1 LEU A 32 1.886 2.864 -20.717 1.00 22.44 C ATOM 473 CD2 LEU A 32 0.776 4.780 -21.879 1.00 34.20 C ATOM 0 H LEU A 32 -2.486 2.181 -21.649 1.00 71.14 H new ATOM 0 HA LEU A 32 -0.999 3.872 -23.570 1.00 61.11 H new ATOM 0 HB2 LEU A 32 -0.158 1.471 -21.909 1.00 32.53 H new ATOM 0 HB3 LEU A 32 0.857 2.257 -23.102 1.00 32.53 H new ATOM 0 HG LEU A 32 -0.156 3.440 -20.504 1.00 65.00 H new ATOM 0 HD11 LEU A 32 2.243 3.556 -19.954 1.00 22.44 H new ATOM 0 HD12 LEU A 32 1.718 1.885 -20.268 1.00 22.44 H new ATOM 0 HD13 LEU A 32 2.632 2.778 -21.507 1.00 22.44 H new ATOM 0 HD21 LEU A 32 1.149 5.446 -21.101 1.00 34.20 H new ATOM 0 HD22 LEU A 32 1.495 4.740 -22.697 1.00 34.20 H new ATOM 0 HD23 LEU A 32 -0.177 5.155 -22.251 1.00 34.20 H new ATOM 485 N CYS A 33 -1.769 2.453 -25.449 1.00 11.55 N ATOM 486 CA CYS A 33 -2.082 1.631 -26.611 1.00 43.21 C ATOM 487 C CYS A 33 -1.404 2.180 -27.864 1.00 14.14 C ATOM 488 O CYS A 33 -1.029 3.351 -27.915 1.00 62.31 O ATOM 489 CB CYS A 33 -3.595 1.566 -26.824 1.00 15.04 C ATOM 490 SG CYS A 33 -4.543 1.193 -25.313 1.00 40.11 S ATOM 0 H CYS A 33 -1.777 3.457 -25.629 1.00 11.55 H new ATOM 0 HA CYS A 33 -1.705 0.625 -26.425 1.00 43.21 H new ATOM 0 HB2 CYS A 33 -3.936 2.519 -27.228 1.00 15.04 H new ATOM 0 HB3 CYS A 33 -3.813 0.806 -27.574 1.00 15.04 H new ATOM 495 N GLU A 34 -1.253 1.325 -28.870 1.00 43.44 N ATOM 496 CA GLU A 34 -0.620 1.725 -30.122 1.00 53.11 C ATOM 497 C GLU A 34 -1.495 2.719 -30.881 1.00 33.23 C ATOM 498 O GLU A 34 -2.720 2.708 -30.755 1.00 74.22 O ATOM 499 CB GLU A 34 -0.347 0.499 -30.996 1.00 31.15 C ATOM 500 CG GLU A 34 1.131 0.235 -31.229 1.00 50.34 C ATOM 501 CD GLU A 34 1.602 0.717 -32.588 1.00 12.32 C ATOM 502 OE1 GLU A 34 0.968 1.638 -33.144 1.00 13.12 O ATOM 503 OE2 GLU A 34 2.605 0.173 -33.095 1.00 2.04 O ATOM 0 H GLU A 34 -1.560 0.353 -28.843 1.00 43.44 H new ATOM 0 HA GLU A 34 0.326 2.209 -29.882 1.00 53.11 H new ATOM 0 HB2 GLU A 34 -0.795 -0.378 -30.528 1.00 31.15 H new ATOM 0 HB3 GLU A 34 -0.840 0.633 -31.959 1.00 31.15 H new ATOM 0 HG2 GLU A 34 1.712 0.730 -30.451 1.00 50.34 H new ATOM 0 HG3 GLU A 34 1.324 -0.834 -31.140 1.00 50.34 H new ATOM 510 N THR A 35 -0.857 3.579 -31.669 1.00 34.22 N ATOM 511 CA THR A 35 -1.576 4.580 -32.447 1.00 4.44 C ATOM 512 C THR A 35 -2.402 3.931 -33.550 1.00 72.43 C ATOM 513 O THR A 35 -3.446 4.449 -33.944 1.00 42.52 O ATOM 514 CB THR A 35 -0.609 5.601 -33.077 1.00 75.25 C ATOM 515 OG1 THR A 35 0.128 6.276 -32.052 1.00 60.24 O ATOM 516 CG2 THR A 35 -1.369 6.618 -33.916 1.00 65.34 C ATOM 0 H THR A 35 0.156 3.602 -31.785 1.00 34.22 H new ATOM 0 HA THR A 35 -2.242 5.098 -31.757 1.00 4.44 H new ATOM 0 HB THR A 35 0.082 5.062 -33.725 1.00 75.25 H new ATOM 0 HG1 THR A 35 0.741 6.922 -32.461 1.00 60.24 H new ATOM 0 HG21 THR A 35 -0.666 7.329 -34.351 1.00 65.34 H new ATOM 0 HG22 THR A 35 -1.905 6.104 -34.713 1.00 65.34 H new ATOM 0 HG23 THR A 35 -2.081 7.151 -33.285 1.00 65.34 H new ATOM 524 N ASN A 36 -1.929 2.792 -34.045 1.00 62.42 N ATOM 525 CA ASN A 36 -2.625 2.070 -35.104 1.00 53.54 C ATOM 526 C ASN A 36 -4.042 1.704 -34.672 1.00 62.24 C ATOM 527 O ASN A 36 -4.968 1.702 -35.483 1.00 40.43 O ATOM 528 CB ASN A 36 -1.852 0.806 -35.483 1.00 20.45 C ATOM 529 CG ASN A 36 -1.561 0.729 -36.969 1.00 23.42 C ATOM 530 OD1 ASN A 36 -2.116 -0.110 -37.679 1.00 23.12 O ATOM 531 ND2 ASN A 36 -0.686 1.606 -37.446 1.00 42.23 N ATOM 0 H ASN A 36 -1.066 2.349 -33.730 1.00 62.42 H new ATOM 0 HA ASN A 36 -2.687 2.723 -35.974 1.00 53.54 H new ATOM 0 HB2 ASN A 36 -0.913 0.778 -34.930 1.00 20.45 H new ATOM 0 HB3 ASN A 36 -2.425 -0.071 -35.182 1.00 20.45 H new ATOM 0 HD21 ASN A 36 -0.449 1.602 -38.438 1.00 42.23 H new ATOM 0 HD22 ASN A 36 -0.250 2.284 -36.820 1.00 42.23 H new ATOM 538 N TRP A 37 -4.202 1.394 -33.391 1.00 1.41 N ATOM 539 CA TRP A 37 -5.506 1.027 -32.851 1.00 22.43 C ATOM 540 C TRP A 37 -6.551 2.085 -33.183 1.00 52.45 C ATOM 541 O TRP A 37 -7.461 1.845 -33.976 1.00 13.24 O ATOM 542 CB TRP A 37 -5.418 0.837 -31.335 1.00 50.34 C ATOM 543 CG TRP A 37 -4.978 -0.538 -30.933 1.00 51.21 C ATOM 544 CD1 TRP A 37 -3.697 -1.011 -30.898 1.00 15.04 C ATOM 545 CD2 TRP A 37 -5.819 -1.617 -30.511 1.00 64.32 C ATOM 546 NE1 TRP A 37 -3.691 -2.320 -30.479 1.00 53.31 N ATOM 547 CE2 TRP A 37 -4.980 -2.715 -30.235 1.00 1.22 C ATOM 548 CE3 TRP A 37 -7.198 -1.763 -30.338 1.00 24.10 C ATOM 549 CZ2 TRP A 37 -5.477 -3.939 -29.797 1.00 30.34 C ATOM 550 CZ3 TRP A 37 -7.689 -2.979 -29.903 1.00 74.23 C ATOM 551 CH2 TRP A 37 -6.831 -4.054 -29.636 1.00 31.02 C ATOM 0 H TRP A 37 -3.445 1.389 -32.707 1.00 1.41 H new ATOM 0 HA TRP A 37 -5.810 0.087 -33.311 1.00 22.43 H new ATOM 0 HB2 TRP A 37 -4.722 1.568 -30.924 1.00 50.34 H new ATOM 0 HB3 TRP A 37 -6.393 1.042 -30.893 1.00 50.34 H new ATOM 0 HD1 TRP A 37 -2.818 -0.441 -31.161 1.00 15.04 H new ATOM 0 HE1 TRP A 37 -2.861 -2.903 -30.368 1.00 53.31 H new ATOM 0 HE3 TRP A 37 -7.868 -0.940 -30.541 1.00 24.10 H new ATOM 0 HZ2 TRP A 37 -4.817 -4.769 -29.591 1.00 30.34 H new ATOM 0 HZ3 TRP A 37 -8.753 -3.103 -29.766 1.00 74.23 H new ATOM 0 HH2 TRP A 37 -7.246 -4.991 -29.297 1.00 31.02 H new ATOM 562 N GLY A 38 -6.415 3.259 -32.573 1.00 25.31 N ATOM 563 CA GLY A 38 -7.355 4.337 -32.818 1.00 62.52 C ATOM 564 C GLY A 38 -8.483 4.364 -31.806 1.00 25.34 C ATOM 565 O GLY A 38 -8.803 3.345 -31.196 1.00 33.43 O ATOM 0 H GLY A 38 -5.670 3.482 -31.913 1.00 25.31 H new ATOM 0 HA2 GLY A 38 -6.825 5.289 -32.793 1.00 62.52 H new ATOM 0 HA3 GLY A 38 -7.772 4.231 -33.819 1.00 62.52 H new ATOM 569 N GLY A 39 -9.085 5.535 -31.625 1.00 34.05 N ATOM 570 CA GLY A 39 -10.176 5.669 -30.676 1.00 42.34 C ATOM 571 C GLY A 39 -9.721 6.236 -29.346 1.00 50.32 C ATOM 572 O GLY A 39 -8.585 6.690 -29.214 1.00 42.25 O ATOM 0 H GLY A 39 -8.837 6.393 -32.118 1.00 34.05 H new ATOM 0 HA2 GLY A 39 -10.944 6.316 -31.099 1.00 42.34 H new ATOM 0 HA3 GLY A 39 -10.634 4.693 -30.514 1.00 42.34 H new ATOM 576 N GLN A 40 -10.611 6.212 -28.359 1.00 64.30 N ATOM 577 CA GLN A 40 -10.294 6.730 -27.033 1.00 72.23 C ATOM 578 C GLN A 40 -10.102 5.592 -26.036 1.00 12.32 C ATOM 579 O GLN A 40 -9.317 5.705 -25.094 1.00 24.53 O ATOM 580 CB GLN A 40 -11.404 7.666 -26.550 1.00 63.33 C ATOM 581 CG GLN A 40 -10.892 8.861 -25.762 1.00 65.44 C ATOM 582 CD GLN A 40 -11.926 9.414 -24.803 1.00 34.35 C ATOM 583 OE1 GLN A 40 -12.836 10.141 -25.203 1.00 61.44 O ATOM 584 NE2 GLN A 40 -11.793 9.071 -23.526 1.00 54.44 N ATOM 0 H GLN A 40 -11.556 5.840 -28.452 1.00 64.30 H new ATOM 0 HA GLN A 40 -9.361 7.289 -27.102 1.00 72.23 H new ATOM 0 HB2 GLN A 40 -11.967 8.024 -27.412 1.00 63.33 H new ATOM 0 HB3 GLN A 40 -12.099 7.102 -25.928 1.00 63.33 H new ATOM 0 HG2 GLN A 40 -10.003 8.569 -25.203 1.00 65.44 H new ATOM 0 HG3 GLN A 40 -10.589 9.646 -26.455 1.00 65.44 H new ATOM 0 HE21 GLN A 40 -11.024 8.466 -23.238 1.00 54.44 H new ATOM 0 HE22 GLN A 40 -12.460 9.413 -22.834 1.00 54.44 H new ATOM 593 N LEU A 41 -10.824 4.498 -26.248 1.00 73.32 N ATOM 594 CA LEU A 41 -10.734 3.338 -25.367 1.00 41.52 C ATOM 595 C LEU A 41 -9.939 2.215 -26.025 1.00 42.31 C ATOM 596 O LEU A 41 -10.123 1.040 -25.706 1.00 1.31 O ATOM 597 CB LEU A 41 -12.133 2.841 -25.001 1.00 13.22 C ATOM 598 CG LEU A 41 -13.191 3.922 -24.771 1.00 63.41 C ATOM 599 CD1 LEU A 41 -14.565 3.295 -24.593 1.00 63.44 C ATOM 600 CD2 LEU A 41 -12.830 4.772 -23.562 1.00 12.22 C ATOM 0 H LEU A 41 -11.479 4.389 -27.022 1.00 73.32 H new ATOM 0 HA LEU A 41 -10.214 3.642 -24.459 1.00 41.52 H new ATOM 0 HB2 LEU A 41 -12.482 2.182 -25.796 1.00 13.22 H new ATOM 0 HB3 LEU A 41 -12.057 2.237 -24.097 1.00 13.22 H new ATOM 0 HG LEU A 41 -13.220 4.568 -25.649 1.00 63.41 H new ATOM 0 HD11 LEU A 41 -15.304 4.079 -24.431 1.00 63.44 H new ATOM 0 HD12 LEU A 41 -14.826 2.730 -25.488 1.00 63.44 H new ATOM 0 HD13 LEU A 41 -14.551 2.626 -23.733 1.00 63.44 H new ATOM 0 HD21 LEU A 41 -13.593 5.536 -23.413 1.00 12.22 H new ATOM 0 HD22 LEU A 41 -12.772 4.139 -22.676 1.00 12.22 H new ATOM 0 HD23 LEU A 41 -11.865 5.251 -23.729 1.00 12.22 H new ATOM 612 N CYS A 42 -9.053 2.584 -26.944 1.00 4.31 N ATOM 613 CA CYS A 42 -8.227 1.609 -27.646 1.00 52.11 C ATOM 614 C CYS A 42 -9.087 0.503 -28.250 1.00 74.13 C ATOM 615 O CYS A 42 -8.759 -0.679 -28.148 1.00 22.11 O ATOM 616 CB CYS A 42 -7.194 1.004 -26.694 1.00 10.04 C ATOM 617 SG CYS A 42 -6.296 2.233 -25.693 1.00 43.01 S ATOM 0 H CYS A 42 -8.889 3.552 -27.220 1.00 4.31 H new ATOM 0 HA CYS A 42 -7.708 2.125 -28.454 1.00 52.11 H new ATOM 0 HB2 CYS A 42 -7.697 0.305 -26.026 1.00 10.04 H new ATOM 0 HB3 CYS A 42 -6.474 0.428 -27.275 1.00 10.04 H new ATOM 622 N ASP A 43 -10.189 0.895 -28.880 1.00 14.51 N ATOM 623 CA ASP A 43 -11.097 -0.062 -29.502 1.00 43.20 C ATOM 624 C ASP A 43 -10.845 -0.152 -31.004 1.00 23.31 C ATOM 625 O ASP A 43 -10.136 0.675 -31.577 1.00 4.44 O ATOM 626 CB ASP A 43 -12.550 0.336 -29.239 1.00 70.52 C ATOM 627 CG ASP A 43 -13.036 1.414 -30.188 1.00 30.24 C ATOM 628 OD1 ASP A 43 -12.813 2.607 -29.893 1.00 71.43 O ATOM 629 OD2 ASP A 43 -13.640 1.065 -31.224 1.00 10.03 O ATOM 0 H ASP A 43 -10.475 1.870 -28.974 1.00 14.51 H new ATOM 0 HA ASP A 43 -10.912 -1.041 -29.061 1.00 43.20 H new ATOM 0 HB2 ASP A 43 -13.187 -0.543 -29.335 1.00 70.52 H new ATOM 0 HB3 ASP A 43 -12.647 0.689 -28.212 1.00 70.52 H new ATOM 634 N LYS A 44 -11.429 -1.164 -31.637 1.00 13.22 N ATOM 635 CA LYS A 44 -11.269 -1.364 -33.072 1.00 53.12 C ATOM 636 C LYS A 44 -11.918 -0.227 -33.856 1.00 31.24 C ATOM 637 O LYS A 44 -11.482 0.109 -34.957 1.00 23.13 O ATOM 638 CB LYS A 44 -11.881 -2.702 -33.493 1.00 14.12 C ATOM 639 CG LYS A 44 -13.398 -2.728 -33.416 1.00 11.14 C ATOM 640 CD LYS A 44 -13.928 -4.150 -33.333 1.00 0.41 C ATOM 641 CE LYS A 44 -14.759 -4.507 -34.556 1.00 1.31 C ATOM 642 NZ LYS A 44 -13.904 -4.854 -35.725 1.00 53.30 N ATOM 0 H LYS A 44 -12.018 -1.859 -31.178 1.00 13.22 H new ATOM 0 HA LYS A 44 -10.202 -1.373 -33.295 1.00 53.12 H new ATOM 0 HB2 LYS A 44 -11.573 -2.927 -34.514 1.00 14.12 H new ATOM 0 HB3 LYS A 44 -11.480 -3.492 -32.858 1.00 14.12 H new ATOM 0 HG2 LYS A 44 -13.729 -2.164 -32.544 1.00 11.14 H new ATOM 0 HG3 LYS A 44 -13.816 -2.233 -34.293 1.00 11.14 H new ATOM 0 HD2 LYS A 44 -13.094 -4.846 -33.243 1.00 0.41 H new ATOM 0 HD3 LYS A 44 -14.535 -4.262 -32.434 1.00 0.41 H new ATOM 0 HE2 LYS A 44 -15.410 -5.349 -34.320 1.00 1.31 H new ATOM 0 HE3 LYS A 44 -15.404 -3.667 -34.814 1.00 1.31 H new ATOM 0 HZ1 LYS A 44 -14.507 -5.091 -36.538 1.00 53.30 H new ATOM 0 HZ2 LYS A 44 -13.300 -4.042 -35.967 1.00 53.30 H new ATOM 0 HZ3 LYS A 44 -13.306 -5.671 -35.487 1.00 53.30 H new TER 656 LYS A 44