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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -0.135 X(o=-0.13,f=-0.49) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc=-0.00366 X(o=-0.0037,f=0) 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= -0.0902 X(o=-0.09,f=0) USER MOD Single : A 22 HIS : no HD1:sc= -2.64 K(o=-2.6,f=-3.6!) USER MOD Single : A 26 ASN : amide:sc= -0.165 K(o=-0.16,f=-0.76) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.158 X(o=-0.16,f=-0.21) USER MOD Single : A 40 GLN : amide:sc= -0.0329 X(o=-0.033,f=-0.5) USER MOD Single : A 44 LYS NZ :NH3+ -124:sc= 0.19 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.106 3.517 -2.813 1.00 62.11 N ATOM 2 CA ARG A 1 -1.425 2.906 -2.705 1.00 52.13 C ATOM 3 C ARG A 1 -1.574 1.755 -3.696 1.00 51.21 C ATOM 4 O ARG A 1 -1.864 1.969 -4.874 1.00 12.14 O ATOM 5 CB ARG A 1 -2.516 3.950 -2.952 1.00 43.24 C ATOM 6 CG ARG A 1 -2.719 4.906 -1.788 1.00 63.01 C ATOM 7 CD ARG A 1 -4.171 5.340 -1.671 1.00 13.14 C ATOM 8 NE ARG A 1 -5.010 4.295 -1.089 1.00 44.20 N ATOM 9 CZ ARG A 1 -6.330 4.390 -0.976 1.00 3.00 C ATOM 10 NH1 ARG A 1 -6.959 5.476 -1.403 1.00 4.31 N ATOM 11 NH2 ARG A 1 -7.024 3.397 -0.435 1.00 64.43 N ATOM 0 H1 ARG A 1 -0.028 4.297 -2.130 1.00 62.11 H new ATOM 0 H2 ARG A 1 0.624 2.805 -2.610 1.00 62.11 H new ATOM 0 H3 ARG A 1 0.028 3.886 -3.776 1.00 62.11 H new ATOM 0 HA ARG A 1 -1.533 2.510 -1.695 1.00 52.13 H new ATOM 0 HB2 ARG A 1 -2.262 4.524 -3.843 1.00 43.24 H new ATOM 0 HB3 ARG A 1 -3.456 3.439 -3.159 1.00 43.24 H new ATOM 0 HG2 ARG A 1 -2.406 4.425 -0.861 1.00 63.01 H new ATOM 0 HG3 ARG A 1 -2.086 5.783 -1.921 1.00 63.01 H new ATOM 0 HD2 ARG A 1 -4.232 6.238 -1.057 1.00 13.14 H new ATOM 0 HD3 ARG A 1 -4.552 5.602 -2.658 1.00 13.14 H new ATOM 0 HE ARG A 1 -4.557 3.446 -0.751 1.00 44.20 H new ATOM 0 HH11 ARG A 1 -6.429 6.242 -1.820 1.00 4.31 H new ATOM 0 HH12 ARG A 1 -7.973 5.546 -1.315 1.00 4.31 H new ATOM 0 HH21 ARG A 1 -6.544 2.560 -0.105 1.00 64.43 H new ATOM 0 HH22 ARG A 1 -8.038 3.471 -0.349 1.00 64.43 H new ATOM 25 N CYS A 2 -1.373 0.534 -3.211 1.00 51.45 N ATOM 26 CA CYS A 2 -1.484 -0.651 -4.053 1.00 43.22 C ATOM 27 C CYS A 2 -2.900 -1.217 -4.013 1.00 13.44 C ATOM 28 O CYS A 2 -3.374 -1.799 -4.988 1.00 13.23 O ATOM 29 CB CYS A 2 -0.484 -1.717 -3.602 1.00 63.32 C ATOM 30 SG CYS A 2 0.657 -2.268 -4.912 1.00 32.35 S ATOM 0 H CYS A 2 -1.132 0.340 -2.239 1.00 51.45 H new ATOM 0 HA CYS A 2 -1.258 -0.360 -5.079 1.00 43.22 H new ATOM 0 HB2 CYS A 2 0.099 -1.324 -2.769 1.00 63.32 H new ATOM 0 HB3 CYS A 2 -1.034 -2.580 -3.227 1.00 63.32 H new ATOM 35 N GLN A 3 -3.570 -1.040 -2.878 1.00 23.30 N ATOM 36 CA GLN A 3 -4.932 -1.534 -2.710 1.00 45.45 C ATOM 37 C GLN A 3 -5.834 -1.031 -3.832 1.00 55.30 C ATOM 38 O GLN A 3 -6.453 -1.821 -4.546 1.00 12.53 O ATOM 39 CB GLN A 3 -5.491 -1.098 -1.355 1.00 72.01 C ATOM 40 CG GLN A 3 -6.837 -1.722 -1.024 1.00 14.40 C ATOM 41 CD GLN A 3 -8.002 -0.821 -1.385 1.00 73.13 C ATOM 42 OE1 GLN A 3 -8.583 -0.940 -2.465 1.00 24.43 O ATOM 43 NE2 GLN A 3 -8.351 0.087 -0.482 1.00 13.14 N ATOM 0 H GLN A 3 -3.192 -0.559 -2.062 1.00 23.30 H new ATOM 0 HA GLN A 3 -4.905 -2.623 -2.750 1.00 45.45 H new ATOM 0 HB2 GLN A 3 -4.776 -1.360 -0.575 1.00 72.01 H new ATOM 0 HB3 GLN A 3 -5.590 -0.013 -1.344 1.00 72.01 H new ATOM 0 HG2 GLN A 3 -6.936 -2.668 -1.556 1.00 14.40 H new ATOM 0 HG3 GLN A 3 -6.875 -1.950 0.041 1.00 14.40 H new ATOM 0 HE21 GLN A 3 -7.842 0.151 0.400 1.00 13.14 H new ATOM 0 HE22 GLN A 3 -9.128 0.721 -0.670 1.00 13.14 H new ATOM 52 N TYR A 4 -5.905 0.287 -3.981 1.00 55.35 N ATOM 53 CA TYR A 4 -6.735 0.896 -5.015 1.00 32.34 C ATOM 54 C TYR A 4 -5.876 1.459 -6.142 1.00 5.41 C ATOM 55 O TYR A 4 -4.946 2.229 -5.904 1.00 0.33 O ATOM 56 CB TYR A 4 -7.601 2.005 -4.415 1.00 72.11 C ATOM 57 CG TYR A 4 -8.659 2.525 -5.361 1.00 52.45 C ATOM 58 CD1 TYR A 4 -9.722 1.723 -5.756 1.00 73.41 C ATOM 59 CD2 TYR A 4 -8.596 3.821 -5.860 1.00 72.24 C ATOM 60 CE1 TYR A 4 -10.691 2.194 -6.621 1.00 64.12 C ATOM 61 CE2 TYR A 4 -9.561 4.301 -6.725 1.00 1.02 C ATOM 62 CZ TYR A 4 -10.606 3.484 -7.103 1.00 22.34 C ATOM 63 OH TYR A 4 -11.569 3.957 -7.963 1.00 52.44 O ATOM 0 H TYR A 4 -5.398 0.954 -3.399 1.00 55.35 H new ATOM 0 HA TYR A 4 -7.382 0.122 -5.429 1.00 32.34 H new ATOM 0 HB2 TYR A 4 -8.085 1.629 -3.513 1.00 72.11 H new ATOM 0 HB3 TYR A 4 -6.959 2.832 -4.111 1.00 72.11 H new ATOM 0 HD1 TYR A 4 -9.792 0.713 -5.380 1.00 73.41 H new ATOM 0 HD2 TYR A 4 -7.779 4.464 -5.567 1.00 72.24 H new ATOM 0 HE1 TYR A 4 -11.510 1.556 -6.918 1.00 64.12 H new ATOM 0 HE2 TYR A 4 -9.497 5.311 -7.103 1.00 1.02 H new ATOM 0 HH TYR A 4 -11.363 4.883 -8.208 1.00 52.44 H new ATOM 73 N GLY A 5 -6.195 1.070 -7.372 1.00 64.54 N ATOM 74 CA GLY A 5 -5.443 1.545 -8.519 1.00 54.14 C ATOM 75 C GLY A 5 -4.514 0.488 -9.083 1.00 12.14 C ATOM 76 O GLY A 5 -4.082 0.581 -10.232 1.00 32.24 O ATOM 0 H GLY A 5 -6.961 0.434 -7.595 1.00 64.54 H new ATOM 0 HA2 GLY A 5 -6.136 1.866 -9.296 1.00 54.14 H new ATOM 0 HA3 GLY A 5 -4.860 2.420 -8.230 1.00 54.14 H new ATOM 80 N TRP A 6 -4.205 -0.517 -8.272 1.00 62.43 N ATOM 81 CA TRP A 6 -3.319 -1.596 -8.696 1.00 41.33 C ATOM 82 C TRP A 6 -3.930 -2.957 -8.384 1.00 30.12 C ATOM 83 O TRP A 6 -3.797 -3.466 -7.271 1.00 43.41 O ATOM 84 CB TRP A 6 -1.958 -1.464 -8.011 1.00 62.40 C ATOM 85 CG TRP A 6 -1.134 -0.329 -8.539 1.00 62.32 C ATOM 86 CD1 TRP A 6 -0.689 0.756 -7.839 1.00 61.42 C ATOM 87 CD2 TRP A 6 -0.658 -0.167 -9.880 1.00 15.31 C ATOM 88 NE1 TRP A 6 0.034 1.583 -8.664 1.00 64.00 N ATOM 89 CE2 TRP A 6 0.069 1.039 -9.921 1.00 14.22 C ATOM 90 CE3 TRP A 6 -0.774 -0.923 -11.049 1.00 74.12 C ATOM 91 CZ2 TRP A 6 0.674 1.504 -11.085 1.00 61.22 C ATOM 92 CZ3 TRP A 6 -0.173 -0.460 -12.204 1.00 70.41 C ATOM 93 CH2 TRP A 6 0.544 0.743 -12.215 1.00 45.13 C ATOM 0 H TRP A 6 -4.554 -0.608 -7.318 1.00 62.43 H new ATOM 0 HA TRP A 6 -3.184 -1.519 -9.775 1.00 41.33 H new ATOM 0 HB2 TRP A 6 -2.110 -1.326 -6.941 1.00 62.40 H new ATOM 0 HB3 TRP A 6 -1.404 -2.395 -8.137 1.00 62.40 H new ATOM 0 HD1 TRP A 6 -0.878 0.937 -6.791 1.00 61.42 H new ATOM 0 HE1 TRP A 6 0.474 2.460 -8.386 1.00 64.00 H new ATOM 0 HE3 TRP A 6 -1.324 -1.853 -11.050 1.00 74.12 H new ATOM 0 HZ2 TRP A 6 1.226 2.432 -11.096 1.00 61.22 H new ATOM 0 HZ3 TRP A 6 -0.258 -1.036 -13.114 1.00 70.41 H new ATOM 0 HH2 TRP A 6 1.004 1.077 -13.134 1.00 45.13 H new ATOM 104 N GLN A 7 -4.600 -3.541 -9.372 1.00 65.51 N ATOM 105 CA GLN A 7 -5.231 -4.844 -9.200 1.00 72.45 C ATOM 106 C GLN A 7 -4.195 -5.963 -9.251 1.00 53.52 C ATOM 107 O GLN A 7 -3.012 -5.716 -9.479 1.00 62.04 O ATOM 108 CB GLN A 7 -6.292 -5.067 -10.280 1.00 11.52 C ATOM 109 CG GLN A 7 -7.715 -4.870 -9.784 1.00 35.05 C ATOM 110 CD GLN A 7 -8.748 -5.459 -10.724 1.00 71.12 C ATOM 111 OE1 GLN A 7 -9.629 -6.211 -10.306 1.00 24.35 O ATOM 112 NE2 GLN A 7 -8.646 -5.119 -12.004 1.00 23.52 N ATOM 0 H GLN A 7 -4.720 -3.133 -10.299 1.00 65.51 H new ATOM 0 HA GLN A 7 -5.709 -4.861 -8.221 1.00 72.45 H new ATOM 0 HB2 GLN A 7 -6.106 -4.382 -11.107 1.00 11.52 H new ATOM 0 HB3 GLN A 7 -6.190 -6.078 -10.674 1.00 11.52 H new ATOM 0 HG2 GLN A 7 -7.820 -5.330 -8.801 1.00 35.05 H new ATOM 0 HG3 GLN A 7 -7.908 -3.804 -9.660 1.00 35.05 H new ATOM 0 HE21 GLN A 7 -7.900 -4.493 -12.307 1.00 23.52 H new ATOM 0 HE22 GLN A 7 -9.313 -5.484 -12.683 1.00 23.52 H new ATOM 121 N GLY A 8 -4.649 -7.194 -9.036 1.00 53.33 N ATOM 122 CA GLY A 8 -3.749 -8.331 -9.061 1.00 64.33 C ATOM 123 C GLY A 8 -3.209 -8.674 -7.687 1.00 32.11 C ATOM 124 O GLY A 8 -3.533 -8.010 -6.701 1.00 42.12 O ATOM 0 H GLY A 8 -5.624 -7.424 -8.845 1.00 53.33 H new ATOM 0 HA2 GLY A 8 -4.273 -9.196 -9.468 1.00 64.33 H new ATOM 0 HA3 GLY A 8 -2.917 -8.117 -9.732 1.00 64.33 H new ATOM 128 N LEU A 9 -2.386 -9.714 -7.619 1.00 21.41 N ATOM 129 CA LEU A 9 -1.801 -10.146 -6.354 1.00 12.11 C ATOM 130 C LEU A 9 -0.528 -9.364 -6.048 1.00 1.14 C ATOM 131 O LEU A 9 -0.264 -9.013 -4.897 1.00 73.03 O ATOM 132 CB LEU A 9 -1.495 -11.644 -6.396 1.00 35.25 C ATOM 133 CG LEU A 9 -0.869 -12.237 -5.133 1.00 5.40 C ATOM 134 CD1 LEU A 9 -1.844 -12.164 -3.968 1.00 44.12 C ATOM 135 CD2 LEU A 9 -0.433 -13.674 -5.378 1.00 34.13 C ATOM 0 H LEU A 9 -2.108 -10.274 -8.425 1.00 21.41 H new ATOM 0 HA LEU A 9 -2.524 -9.951 -5.562 1.00 12.11 H new ATOM 0 HB2 LEU A 9 -2.422 -12.178 -6.603 1.00 35.25 H new ATOM 0 HB3 LEU A 9 -0.824 -11.834 -7.234 1.00 35.25 H new ATOM 0 HG LEU A 9 0.013 -11.650 -4.878 1.00 5.40 H new ATOM 0 HD11 LEU A 9 -1.381 -12.591 -3.078 1.00 44.12 H new ATOM 0 HD12 LEU A 9 -2.106 -11.123 -3.777 1.00 44.12 H new ATOM 0 HD13 LEU A 9 -2.746 -12.726 -4.212 1.00 44.12 H new ATOM 0 HD21 LEU A 9 0.010 -14.080 -4.469 1.00 34.13 H new ATOM 0 HD22 LEU A 9 -1.299 -14.274 -5.659 1.00 34.13 H new ATOM 0 HD23 LEU A 9 0.302 -13.699 -6.182 1.00 34.13 H new ATOM 147 N TYR A 10 0.257 -9.092 -7.084 1.00 70.33 N ATOM 148 CA TYR A 10 1.503 -8.352 -6.926 1.00 51.42 C ATOM 149 C TYR A 10 1.409 -6.980 -7.588 1.00 11.14 C ATOM 150 O TYR A 10 2.418 -6.404 -7.997 1.00 35.21 O ATOM 151 CB TYR A 10 2.669 -9.140 -7.525 1.00 71.01 C ATOM 152 CG TYR A 10 2.726 -10.579 -7.065 1.00 61.34 C ATOM 153 CD1 TYR A 10 2.792 -10.895 -5.714 1.00 24.12 C ATOM 154 CD2 TYR A 10 2.715 -11.623 -7.982 1.00 71.21 C ATOM 155 CE1 TYR A 10 2.846 -12.209 -5.289 1.00 14.40 C ATOM 156 CE2 TYR A 10 2.766 -12.940 -7.566 1.00 42.53 C ATOM 157 CZ TYR A 10 2.832 -13.227 -6.219 1.00 33.10 C ATOM 158 OH TYR A 10 2.884 -14.537 -5.801 1.00 24.12 O ATOM 0 H TYR A 10 0.052 -9.373 -8.043 1.00 70.33 H new ATOM 0 HA TYR A 10 1.679 -8.210 -5.860 1.00 51.42 H new ATOM 0 HB2 TYR A 10 2.592 -9.117 -8.612 1.00 71.01 H new ATOM 0 HB3 TYR A 10 3.604 -8.646 -7.262 1.00 71.01 H new ATOM 0 HD1 TYR A 10 2.801 -10.100 -4.983 1.00 24.12 H new ATOM 0 HD2 TYR A 10 2.666 -11.401 -9.038 1.00 71.21 H new ATOM 0 HE1 TYR A 10 2.899 -12.437 -4.235 1.00 14.40 H new ATOM 0 HE2 TYR A 10 2.754 -13.740 -8.292 1.00 42.53 H new ATOM 0 HH TYR A 10 2.864 -15.130 -6.581 1.00 24.12 H new ATOM 168 N CYS A 11 0.190 -6.461 -7.688 1.00 74.32 N ATOM 169 CA CYS A 11 -0.039 -5.157 -8.299 1.00 33.51 C ATOM 170 C CYS A 11 0.595 -5.087 -9.685 1.00 61.20 C ATOM 171 O CYS A 11 1.733 -4.642 -9.836 1.00 52.15 O ATOM 172 CB CYS A 11 0.527 -4.048 -7.410 1.00 73.21 C ATOM 173 SG CYS A 11 -0.410 -3.778 -5.871 1.00 62.01 S ATOM 0 H CYS A 11 -0.655 -6.924 -7.354 1.00 74.32 H new ATOM 0 HA CYS A 11 -1.115 -5.016 -8.404 1.00 33.51 H new ATOM 0 HB2 CYS A 11 1.559 -4.291 -7.157 1.00 73.21 H new ATOM 0 HB3 CYS A 11 0.549 -3.118 -7.977 1.00 73.21 H new ATOM 178 N ASP A 12 -0.149 -5.529 -10.693 1.00 22.31 N ATOM 179 CA ASP A 12 0.339 -5.516 -12.067 1.00 4.40 C ATOM 180 C ASP A 12 -0.787 -5.182 -13.041 1.00 22.25 C ATOM 181 O ASP A 12 -0.942 -5.833 -14.074 1.00 44.22 O ATOM 182 CB ASP A 12 0.956 -6.869 -12.425 1.00 41.32 C ATOM 183 CG ASP A 12 1.971 -6.764 -13.547 1.00 10.35 C ATOM 184 OD1 ASP A 12 1.645 -6.153 -14.586 1.00 2.03 O ATOM 185 OD2 ASP A 12 3.091 -7.293 -13.385 1.00 73.13 O ATOM 0 H ASP A 12 -1.093 -5.901 -10.584 1.00 22.31 H new ATOM 0 HA ASP A 12 1.105 -4.744 -12.147 1.00 4.40 H new ATOM 0 HB2 ASP A 12 1.437 -7.291 -11.542 1.00 41.32 H new ATOM 0 HB3 ASP A 12 0.165 -7.560 -12.718 1.00 41.32 H new ATOM 190 N LYS A 13 -1.572 -4.165 -12.703 1.00 1.11 N ATOM 191 CA LYS A 13 -2.684 -3.744 -13.546 1.00 54.31 C ATOM 192 C LYS A 13 -3.294 -2.443 -13.033 1.00 35.45 C ATOM 193 O LYS A 13 -3.654 -2.335 -11.860 1.00 34.11 O ATOM 194 CB LYS A 13 -3.755 -4.836 -13.597 1.00 63.41 C ATOM 195 CG LYS A 13 -3.725 -5.658 -14.874 1.00 52.45 C ATOM 196 CD LYS A 13 -5.126 -5.917 -15.403 1.00 41.01 C ATOM 197 CE LYS A 13 -5.915 -6.821 -14.469 1.00 75.44 C ATOM 198 NZ LYS A 13 -7.308 -7.036 -14.951 1.00 51.21 N ATOM 0 H LYS A 13 -1.458 -3.617 -11.850 1.00 1.11 H new ATOM 0 HA LYS A 13 -2.300 -3.573 -14.552 1.00 54.31 H new ATOM 0 HB2 LYS A 13 -3.625 -5.501 -12.743 1.00 63.41 H new ATOM 0 HB3 LYS A 13 -4.737 -4.375 -13.495 1.00 63.41 H new ATOM 0 HG2 LYS A 13 -3.140 -5.135 -15.631 1.00 52.45 H new ATOM 0 HG3 LYS A 13 -3.225 -6.608 -14.685 1.00 52.45 H new ATOM 0 HD2 LYS A 13 -5.651 -4.970 -15.524 1.00 41.01 H new ATOM 0 HD3 LYS A 13 -5.065 -6.376 -16.390 1.00 41.01 H new ATOM 0 HE2 LYS A 13 -5.409 -7.782 -14.381 1.00 75.44 H new ATOM 0 HE3 LYS A 13 -5.939 -6.381 -13.472 1.00 75.44 H new ATOM 0 HZ1 LYS A 13 -7.813 -7.657 -14.287 1.00 51.21 H new ATOM 0 HZ2 LYS A 13 -7.800 -6.121 -15.011 1.00 51.21 H new ATOM 0 HZ3 LYS A 13 -7.285 -7.480 -15.891 1.00 51.21 H new ATOM 212 N CYS A 14 -3.409 -1.459 -13.918 1.00 13.03 N ATOM 213 CA CYS A 14 -3.977 -0.166 -13.555 1.00 22.11 C ATOM 214 C CYS A 14 -5.461 -0.106 -13.906 1.00 3.43 C ATOM 215 O CYS A 14 -6.015 0.973 -14.119 1.00 10.24 O ATOM 216 CB CYS A 14 -3.227 0.961 -14.267 1.00 2.52 C ATOM 217 SG CYS A 14 -3.565 1.067 -16.054 1.00 22.12 S ATOM 0 H CYS A 14 -3.116 -1.532 -14.892 1.00 13.03 H new ATOM 0 HA CYS A 14 -3.871 -0.040 -12.477 1.00 22.11 H new ATOM 0 HB2 CYS A 14 -3.492 1.910 -13.801 1.00 2.52 H new ATOM 0 HB3 CYS A 14 -2.156 0.821 -14.118 1.00 2.52 H new ATOM 222 N ILE A 15 -6.097 -1.271 -13.964 1.00 11.54 N ATOM 223 CA ILE A 15 -7.516 -1.350 -14.287 1.00 51.10 C ATOM 224 C ILE A 15 -7.831 -0.587 -15.569 1.00 73.12 C ATOM 225 O ILE A 15 -8.359 0.525 -15.546 1.00 4.23 O ATOM 226 CB ILE A 15 -8.386 -0.793 -13.145 1.00 1.24 C ATOM 227 CG1 ILE A 15 -7.708 -1.033 -11.794 1.00 44.23 C ATOM 228 CG2 ILE A 15 -9.767 -1.431 -13.171 1.00 3.13 C ATOM 229 CD1 ILE A 15 -8.537 -0.581 -10.613 1.00 1.13 C ATOM 0 H ILE A 15 -5.652 -2.173 -13.792 1.00 11.54 H new ATOM 0 HA ILE A 15 -7.749 -2.405 -14.428 1.00 51.10 H new ATOM 0 HB ILE A 15 -8.501 0.282 -13.287 1.00 1.24 H new ATOM 0 HG12 ILE A 15 -7.491 -2.096 -11.689 1.00 44.23 H new ATOM 0 HG13 ILE A 15 -6.752 -0.509 -11.778 1.00 44.23 H new ATOM 0 HG21 ILE A 15 -10.370 -1.027 -12.358 1.00 3.13 H new ATOM 0 HG22 ILE A 15 -10.250 -1.214 -14.124 1.00 3.13 H new ATOM 0 HG23 ILE A 15 -9.672 -2.510 -13.050 1.00 3.13 H new ATOM 0 HD11 ILE A 15 -7.994 -0.782 -9.689 1.00 1.13 H new ATOM 0 HD12 ILE A 15 -8.733 0.488 -10.694 1.00 1.13 H new ATOM 0 HD13 ILE A 15 -9.483 -1.123 -10.603 1.00 1.13 H new ATOM 241 N PRO A 16 -7.503 -1.198 -16.717 1.00 61.32 N ATOM 242 CA PRO A 16 -7.744 -0.596 -18.032 1.00 1.03 C ATOM 243 C PRO A 16 -9.228 -0.531 -18.377 1.00 21.55 C ATOM 244 O PRO A 16 -9.649 0.281 -19.200 1.00 54.13 O ATOM 245 CB PRO A 16 -7.012 -1.537 -18.992 1.00 51.44 C ATOM 246 CG PRO A 16 -6.976 -2.847 -18.285 1.00 70.32 C ATOM 247 CD PRO A 16 -6.872 -2.525 -16.820 1.00 45.42 C ATOM 0 HA PRO A 16 -7.397 0.436 -18.078 1.00 1.03 H new ATOM 0 HB2 PRO A 16 -7.535 -1.616 -19.945 1.00 51.44 H new ATOM 0 HB3 PRO A 16 -6.006 -1.177 -19.209 1.00 51.44 H new ATOM 0 HG2 PRO A 16 -7.874 -3.428 -18.494 1.00 70.32 H new ATOM 0 HG3 PRO A 16 -6.126 -3.445 -18.614 1.00 70.32 H new ATOM 0 HD2 PRO A 16 -7.389 -3.264 -16.208 1.00 45.42 H new ATOM 0 HD3 PRO A 16 -5.835 -2.504 -16.486 1.00 45.42 H new ATOM 255 N HIS A 17 -10.016 -1.393 -17.741 1.00 54.51 N ATOM 256 CA HIS A 17 -11.455 -1.432 -17.980 1.00 63.23 C ATOM 257 C HIS A 17 -12.056 -0.032 -17.910 1.00 41.42 C ATOM 258 O HIS A 17 -12.585 0.493 -18.890 1.00 71.13 O ATOM 259 CB HIS A 17 -12.138 -2.345 -16.961 1.00 44.41 C ATOM 260 CG HIS A 17 -12.551 -3.669 -17.525 1.00 53.14 C ATOM 261 ND1 HIS A 17 -13.695 -4.330 -17.132 1.00 33.54 N ATOM 262 CD2 HIS A 17 -11.967 -4.454 -18.460 1.00 73.24 C ATOM 263 CE1 HIS A 17 -13.796 -5.466 -17.799 1.00 31.34 C ATOM 264 NE2 HIS A 17 -12.760 -5.565 -18.612 1.00 71.10 N ATOM 0 H HIS A 17 -9.683 -2.073 -17.057 1.00 54.51 H new ATOM 0 HA HIS A 17 -11.621 -1.829 -18.981 1.00 63.23 H new ATOM 0 HB2 HIS A 17 -11.461 -2.512 -16.123 1.00 44.41 H new ATOM 0 HB3 HIS A 17 -13.018 -1.838 -16.564 1.00 44.41 H new ATOM 0 HD2 HIS A 17 -11.048 -4.246 -18.988 1.00 73.24 H new ATOM 0 HE1 HIS A 17 -14.591 -6.190 -17.697 1.00 31.34 H new ATOM 0 HE2 HIS A 17 -12.578 -6.340 -19.249 1.00 71.10 H new ATOM 272 N PRO A 18 -11.974 0.589 -16.724 1.00 54.20 N ATOM 273 CA PRO A 18 -12.505 1.937 -16.498 1.00 33.23 C ATOM 274 C PRO A 18 -11.698 3.007 -17.224 1.00 11.40 C ATOM 275 O PRO A 18 -10.825 3.645 -16.637 1.00 13.40 O ATOM 276 CB PRO A 18 -12.387 2.115 -14.982 1.00 35.51 C ATOM 277 CG PRO A 18 -11.284 1.199 -14.578 1.00 5.41 C ATOM 278 CD PRO A 18 -11.357 0.024 -15.513 1.00 32.25 C ATOM 0 HA PRO A 18 -13.522 2.043 -16.876 1.00 33.23 H new ATOM 0 HB2 PRO A 18 -12.159 3.148 -14.721 1.00 35.51 H new ATOM 0 HB3 PRO A 18 -13.319 1.858 -14.479 1.00 35.51 H new ATOM 0 HG2 PRO A 18 -10.317 1.697 -14.652 1.00 5.41 H new ATOM 0 HG3 PRO A 18 -11.401 0.881 -13.542 1.00 5.41 H new ATOM 0 HD2 PRO A 18 -10.369 -0.387 -15.720 1.00 32.25 H new ATOM 0 HD3 PRO A 18 -11.957 -0.785 -15.096 1.00 32.25 H new ATOM 286 N GLY A 19 -11.996 3.199 -18.506 1.00 12.55 N ATOM 287 CA GLY A 19 -11.289 4.194 -19.291 1.00 10.35 C ATOM 288 C GLY A 19 -10.795 3.645 -20.614 1.00 30.41 C ATOM 289 O GLY A 19 -10.496 4.403 -21.537 1.00 22.21 O ATOM 0 H GLY A 19 -12.714 2.683 -19.014 1.00 12.55 H new ATOM 0 HA2 GLY A 19 -11.949 5.042 -19.477 1.00 10.35 H new ATOM 0 HA3 GLY A 19 -10.441 4.569 -18.718 1.00 10.35 H new ATOM 293 N CYS A 20 -10.707 2.322 -20.708 1.00 12.03 N ATOM 294 CA CYS A 20 -10.244 1.670 -21.927 1.00 1.43 C ATOM 295 C CYS A 20 -10.866 0.284 -22.073 1.00 4.44 C ATOM 296 O CYS A 20 -11.647 -0.150 -21.227 1.00 15.55 O ATOM 297 CB CYS A 20 -8.718 1.559 -21.922 1.00 40.00 C ATOM 298 SG CYS A 20 -7.874 2.867 -22.868 1.00 11.42 S ATOM 0 H CYS A 20 -10.951 1.680 -19.954 1.00 12.03 H new ATOM 0 HA CYS A 20 -10.555 2.279 -22.776 1.00 1.43 H new ATOM 0 HB2 CYS A 20 -8.366 1.586 -20.891 1.00 40.00 H new ATOM 0 HB3 CYS A 20 -8.434 0.589 -22.330 1.00 40.00 H new ATOM 303 N VAL A 21 -10.512 -0.406 -23.152 1.00 60.01 N ATOM 304 CA VAL A 21 -11.033 -1.743 -23.409 1.00 73.21 C ATOM 305 C VAL A 21 -9.905 -2.765 -23.498 1.00 35.11 C ATOM 306 O VAL A 21 -9.985 -3.846 -22.913 1.00 3.33 O ATOM 307 CB VAL A 21 -11.853 -1.785 -24.712 1.00 71.14 C ATOM 308 CG1 VAL A 21 -12.511 -3.146 -24.886 1.00 42.52 C ATOM 309 CG2 VAL A 21 -12.894 -0.675 -24.723 1.00 24.43 C ATOM 0 H VAL A 21 -9.866 -0.061 -23.862 1.00 60.01 H new ATOM 0 HA VAL A 21 -11.683 -1.996 -22.571 1.00 73.21 H new ATOM 0 HB VAL A 21 -11.176 -1.625 -25.551 1.00 71.14 H new ATOM 0 HG11 VAL A 21 -13.086 -3.156 -25.812 1.00 42.52 H new ATOM 0 HG12 VAL A 21 -11.743 -3.919 -24.927 1.00 42.52 H new ATOM 0 HG13 VAL A 21 -13.176 -3.339 -24.044 1.00 42.52 H new ATOM 0 HG21 VAL A 21 -13.464 -0.720 -25.651 1.00 24.43 H new ATOM 0 HG22 VAL A 21 -13.569 -0.801 -23.876 1.00 24.43 H new ATOM 0 HG23 VAL A 21 -12.396 0.292 -24.650 1.00 24.43 H new ATOM 319 N HIS A 22 -8.855 -2.416 -24.233 1.00 63.25 N ATOM 320 CA HIS A 22 -7.709 -3.303 -24.398 1.00 65.14 C ATOM 321 C HIS A 22 -6.406 -2.509 -24.425 1.00 12.30 C ATOM 322 O HIS A 22 -6.416 -1.280 -24.370 1.00 40.34 O ATOM 323 CB HIS A 22 -7.849 -4.118 -25.684 1.00 64.42 C ATOM 324 CG HIS A 22 -9.143 -4.865 -25.782 1.00 54.42 C ATOM 325 ND1 HIS A 22 -9.500 -5.871 -24.910 1.00 21.22 N ATOM 326 CD2 HIS A 22 -10.170 -4.745 -26.656 1.00 13.11 C ATOM 327 CE1 HIS A 22 -10.689 -6.340 -25.244 1.00 11.54 C ATOM 328 NE2 HIS A 22 -11.118 -5.673 -26.300 1.00 11.51 N ATOM 0 H HIS A 22 -8.773 -1.526 -24.724 1.00 63.25 H new ATOM 0 HA HIS A 22 -7.682 -3.983 -23.546 1.00 65.14 H new ATOM 0 HB2 HIS A 22 -7.760 -3.449 -26.540 1.00 64.42 H new ATOM 0 HB3 HIS A 22 -7.024 -4.827 -25.746 1.00 64.42 H new ATOM 0 HD2 HIS A 22 -10.232 -4.049 -27.480 1.00 13.11 H new ATOM 0 HE1 HIS A 22 -11.220 -7.134 -24.739 1.00 11.54 H new ATOM 0 HE2 HIS A 22 -12.009 -5.823 -26.774 1.00 11.51 H new ATOM 336 N GLY A 23 -5.286 -3.220 -24.509 1.00 20.14 N ATOM 337 CA GLY A 23 -3.992 -2.565 -24.540 1.00 4.41 C ATOM 338 C GLY A 23 -3.176 -2.831 -23.290 1.00 73.32 C ATOM 339 O GLY A 23 -3.218 -3.931 -22.737 1.00 0.41 O ATOM 0 H GLY A 23 -5.252 -4.238 -24.556 1.00 20.14 H new ATOM 0 HA2 GLY A 23 -3.436 -2.908 -25.413 1.00 4.41 H new ATOM 0 HA3 GLY A 23 -4.135 -1.491 -24.655 1.00 4.41 H new ATOM 343 N ILE A 24 -2.432 -1.825 -22.845 1.00 42.44 N ATOM 344 CA ILE A 24 -1.603 -1.956 -21.654 1.00 30.54 C ATOM 345 C ILE A 24 -1.453 -0.619 -20.938 1.00 2.54 C ATOM 346 O ILE A 24 -2.050 0.382 -21.337 1.00 4.15 O ATOM 347 CB ILE A 24 -0.204 -2.502 -21.998 1.00 54.50 C ATOM 348 CG1 ILE A 24 0.520 -1.546 -22.948 1.00 54.52 C ATOM 349 CG2 ILE A 24 -0.313 -3.888 -22.614 1.00 73.14 C ATOM 350 CD1 ILE A 24 1.927 -1.207 -22.508 1.00 72.15 C ATOM 0 H ILE A 24 -2.386 -0.909 -23.292 1.00 42.44 H new ATOM 0 HA ILE A 24 -2.108 -2.663 -20.995 1.00 30.54 H new ATOM 0 HB ILE A 24 0.376 -2.580 -21.078 1.00 54.50 H new ATOM 0 HG12 ILE A 24 0.556 -1.993 -23.942 1.00 54.52 H new ATOM 0 HG13 ILE A 24 -0.057 -0.625 -23.033 1.00 54.52 H new ATOM 0 HG21 ILE A 24 0.684 -4.260 -22.851 1.00 73.14 H new ATOM 0 HG22 ILE A 24 -0.794 -4.564 -21.907 1.00 73.14 H new ATOM 0 HG23 ILE A 24 -0.907 -3.835 -23.526 1.00 73.14 H new ATOM 0 HD11 ILE A 24 2.379 -0.525 -23.228 1.00 72.15 H new ATOM 0 HD12 ILE A 24 1.897 -0.731 -21.528 1.00 72.15 H new ATOM 0 HD13 ILE A 24 2.520 -2.120 -22.450 1.00 72.15 H new ATOM 362 N CYS A 25 -0.650 -0.607 -19.879 1.00 32.23 N ATOM 363 CA CYS A 25 -0.419 0.608 -19.107 1.00 31.34 C ATOM 364 C CYS A 25 0.686 0.395 -18.076 1.00 43.33 C ATOM 365 O CYS A 25 0.897 -0.718 -17.598 1.00 21.22 O ATOM 366 CB CYS A 25 -1.707 1.045 -18.406 1.00 72.42 C ATOM 367 SG CYS A 25 -2.201 -0.029 -17.020 1.00 22.31 S ATOM 0 H CYS A 25 -0.148 -1.426 -19.536 1.00 32.23 H new ATOM 0 HA CYS A 25 -0.104 1.392 -19.796 1.00 31.34 H new ATOM 0 HB2 CYS A 25 -1.579 2.062 -18.036 1.00 72.42 H new ATOM 0 HB3 CYS A 25 -2.515 1.071 -19.137 1.00 72.42 H new ATOM 372 N ASN A 26 1.389 1.472 -17.740 1.00 13.33 N ATOM 373 CA ASN A 26 2.473 1.404 -16.766 1.00 53.44 C ATOM 374 C ASN A 26 2.152 2.247 -15.536 1.00 5.42 C ATOM 375 O ASN A 26 2.654 1.984 -14.444 1.00 5.03 O ATOM 376 CB ASN A 26 3.783 1.880 -17.397 1.00 70.23 C ATOM 377 CG ASN A 26 3.900 3.392 -17.416 1.00 64.41 C ATOM 378 OD1 ASN A 26 4.398 3.999 -16.468 1.00 21.54 O ATOM 379 ND2 ASN A 26 3.441 4.007 -18.499 1.00 41.24 N ATOM 0 H ASN A 26 1.228 2.402 -18.127 1.00 13.33 H new ATOM 0 HA ASN A 26 2.584 0.366 -16.454 1.00 53.44 H new ATOM 0 HB2 ASN A 26 4.623 1.460 -16.844 1.00 70.23 H new ATOM 0 HB3 ASN A 26 3.851 1.500 -18.416 1.00 70.23 H new ATOM 0 HD21 ASN A 26 3.493 5.023 -18.569 1.00 41.24 H new ATOM 0 HD22 ASN A 26 3.036 3.463 -19.261 1.00 41.24 H new ATOM 386 N GLU A 27 1.313 3.261 -15.722 1.00 1.42 N ATOM 387 CA GLU A 27 0.926 4.143 -14.626 1.00 64.15 C ATOM 388 C GLU A 27 -0.541 3.941 -14.258 1.00 5.13 C ATOM 389 O GLU A 27 -1.335 3.412 -15.035 1.00 71.20 O ATOM 390 CB GLU A 27 1.171 5.604 -15.008 1.00 4.33 C ATOM 391 CG GLU A 27 2.483 6.160 -14.479 1.00 30.34 C ATOM 392 CD GLU A 27 2.742 7.582 -14.937 1.00 35.20 C ATOM 393 OE1 GLU A 27 2.161 8.513 -14.341 1.00 30.21 O ATOM 394 OE2 GLU A 27 3.525 7.763 -15.892 1.00 43.33 O ATOM 0 H GLU A 27 0.888 3.492 -16.620 1.00 1.42 H new ATOM 0 HA GLU A 27 1.538 3.894 -13.759 1.00 64.15 H new ATOM 0 HB2 GLU A 27 1.160 5.693 -16.094 1.00 4.33 H new ATOM 0 HB3 GLU A 27 0.349 6.212 -14.630 1.00 4.33 H new ATOM 0 HG2 GLU A 27 2.473 6.130 -13.389 1.00 30.34 H new ATOM 0 HG3 GLU A 27 3.303 5.521 -14.808 1.00 30.34 H new ATOM 401 N PRO A 28 -0.909 4.372 -13.042 1.00 53.12 N ATOM 402 CA PRO A 28 -2.282 4.250 -12.542 1.00 3.03 C ATOM 403 C PRO A 28 -3.249 5.176 -13.271 1.00 73.52 C ATOM 404 O PRO A 28 -2.988 6.369 -13.420 1.00 10.32 O ATOM 405 CB PRO A 28 -2.160 4.656 -11.071 1.00 31.43 C ATOM 406 CG PRO A 28 -0.961 5.538 -11.019 1.00 23.32 C ATOM 407 CD PRO A 28 -0.015 5.013 -12.063 1.00 61.52 C ATOM 0 HA PRO A 28 -2.683 3.247 -12.691 1.00 3.03 H new ATOM 0 HB2 PRO A 28 -3.052 5.181 -10.730 1.00 31.43 H new ATOM 0 HB3 PRO A 28 -2.038 3.784 -10.429 1.00 31.43 H new ATOM 0 HG2 PRO A 28 -1.230 6.575 -11.222 1.00 23.32 H new ATOM 0 HG3 PRO A 28 -0.503 5.515 -10.030 1.00 23.32 H new ATOM 0 HD2 PRO A 28 0.568 5.815 -12.516 1.00 61.52 H new ATOM 0 HD3 PRO A 28 0.695 4.302 -11.641 1.00 61.52 H new ATOM 415 N TRP A 29 -4.366 4.618 -13.724 1.00 34.34 N ATOM 416 CA TRP A 29 -5.373 5.394 -14.438 1.00 15.44 C ATOM 417 C TRP A 29 -4.788 6.013 -15.702 1.00 72.02 C ATOM 418 O TRP A 29 -4.446 7.195 -15.724 1.00 22.24 O ATOM 419 CB TRP A 29 -5.938 6.491 -13.533 1.00 23.14 C ATOM 420 CG TRP A 29 -6.303 6.002 -12.164 1.00 34.31 C ATOM 421 CD1 TRP A 29 -5.960 6.572 -10.971 1.00 74.32 C ATOM 422 CD2 TRP A 29 -7.081 4.842 -11.848 1.00 23.32 C ATOM 423 NE1 TRP A 29 -6.478 5.836 -9.933 1.00 22.35 N ATOM 424 CE2 TRP A 29 -7.170 4.770 -10.444 1.00 21.02 C ATOM 425 CE3 TRP A 29 -7.712 3.858 -12.614 1.00 22.02 C ATOM 426 CZ2 TRP A 29 -7.863 3.753 -9.793 1.00 74.13 C ATOM 427 CZ3 TRP A 29 -8.399 2.849 -11.967 1.00 14.03 C ATOM 428 CH2 TRP A 29 -8.472 2.803 -10.568 1.00 63.11 C ATOM 0 H TRP A 29 -4.597 3.631 -13.609 1.00 34.34 H new ATOM 0 HA TRP A 29 -6.179 4.719 -14.726 1.00 15.44 H new ATOM 0 HB2 TRP A 29 -5.203 7.291 -13.441 1.00 23.14 H new ATOM 0 HB3 TRP A 29 -6.821 6.922 -14.005 1.00 23.14 H new ATOM 0 HD1 TRP A 29 -5.369 7.469 -10.860 1.00 74.32 H new ATOM 0 HE1 TRP A 29 -6.365 6.049 -8.942 1.00 22.35 H new ATOM 0 HE3 TRP A 29 -7.663 3.886 -13.693 1.00 22.02 H new ATOM 0 HZ2 TRP A 29 -7.918 3.715 -8.715 1.00 74.13 H new ATOM 0 HZ3 TRP A 29 -8.888 2.082 -12.549 1.00 14.03 H new ATOM 0 HH2 TRP A 29 -9.019 2.003 -10.092 1.00 63.11 H new ATOM 439 N GLN A 30 -4.677 5.207 -16.753 1.00 43.02 N ATOM 440 CA GLN A 30 -4.132 5.677 -18.021 1.00 42.24 C ATOM 441 C GLN A 30 -4.530 4.747 -19.163 1.00 1.51 C ATOM 442 O GLN A 30 -5.139 3.700 -18.941 1.00 41.44 O ATOM 443 CB GLN A 30 -2.608 5.780 -17.939 1.00 62.32 C ATOM 444 CG GLN A 30 -2.108 7.184 -17.642 1.00 3.21 C ATOM 445 CD GLN A 30 -1.201 7.723 -18.731 1.00 2.35 C ATOM 446 OE1 GLN A 30 -1.577 8.628 -19.476 1.00 42.31 O ATOM 447 NE2 GLN A 30 0.002 7.169 -18.828 1.00 11.12 N ATOM 0 H GLN A 30 -4.957 4.226 -16.752 1.00 43.02 H new ATOM 0 HA GLN A 30 -4.545 6.666 -18.221 1.00 42.24 H new ATOM 0 HB2 GLN A 30 -2.248 5.104 -17.164 1.00 62.32 H new ATOM 0 HB3 GLN A 30 -2.178 5.442 -18.882 1.00 62.32 H new ATOM 0 HG2 GLN A 30 -2.961 7.852 -17.522 1.00 3.21 H new ATOM 0 HG3 GLN A 30 -1.569 7.181 -16.694 1.00 3.21 H new ATOM 0 HE21 GLN A 30 0.272 6.421 -18.189 1.00 11.12 H new ATOM 0 HE22 GLN A 30 0.656 7.491 -19.541 1.00 11.12 H new ATOM 456 N CYS A 31 -4.182 5.137 -20.385 1.00 35.20 N ATOM 457 CA CYS A 31 -4.504 4.339 -21.562 1.00 42.44 C ATOM 458 C CYS A 31 -3.332 4.316 -22.540 1.00 31.02 C ATOM 459 O CYS A 31 -2.818 5.363 -22.935 1.00 42.11 O ATOM 460 CB CYS A 31 -5.749 4.895 -22.256 1.00 35.32 C ATOM 461 SG CYS A 31 -7.320 4.297 -21.553 1.00 73.43 S ATOM 0 H CYS A 31 -3.677 6.000 -20.586 1.00 35.20 H new ATOM 0 HA CYS A 31 -4.703 3.318 -21.235 1.00 42.44 H new ATOM 0 HB2 CYS A 31 -5.728 5.983 -22.199 1.00 35.32 H new ATOM 0 HB3 CYS A 31 -5.712 4.630 -23.313 1.00 35.32 H new ATOM 466 N LEU A 32 -2.915 3.115 -22.926 1.00 12.31 N ATOM 467 CA LEU A 32 -1.804 2.954 -23.858 1.00 13.14 C ATOM 468 C LEU A 32 -2.107 1.865 -24.882 1.00 45.54 C ATOM 469 O LEU A 32 -2.335 0.709 -24.526 1.00 61.05 O ATOM 470 CB LEU A 32 -0.521 2.613 -23.098 1.00 11.31 C ATOM 471 CG LEU A 32 -0.126 3.580 -21.981 1.00 25.30 C ATOM 472 CD1 LEU A 32 1.144 3.106 -21.290 1.00 51.21 C ATOM 473 CD2 LEU A 32 0.058 4.986 -22.533 1.00 21.04 C ATOM 0 H LEU A 32 -3.329 2.239 -22.608 1.00 12.31 H new ATOM 0 HA LEU A 32 -1.666 3.897 -24.387 1.00 13.14 H new ATOM 0 HB2 LEU A 32 -0.631 1.618 -22.668 1.00 11.31 H new ATOM 0 HB3 LEU A 32 0.299 2.562 -23.814 1.00 11.31 H new ATOM 0 HG LEU A 32 -0.929 3.603 -21.245 1.00 25.30 H new ATOM 0 HD11 LEU A 32 1.410 3.806 -20.498 1.00 51.21 H new ATOM 0 HD12 LEU A 32 0.977 2.118 -20.860 1.00 51.21 H new ATOM 0 HD13 LEU A 32 1.955 3.054 -22.016 1.00 51.21 H new ATOM 0 HD21 LEU A 32 0.339 5.661 -21.724 1.00 21.04 H new ATOM 0 HD22 LEU A 32 0.843 4.980 -23.290 1.00 21.04 H new ATOM 0 HD23 LEU A 32 -0.876 5.326 -22.981 1.00 21.04 H new ATOM 485 N CYS A 33 -2.104 2.243 -26.157 1.00 32.54 N ATOM 486 CA CYS A 33 -2.376 1.299 -27.234 1.00 52.12 C ATOM 487 C CYS A 33 -1.557 1.640 -28.476 1.00 2.25 C ATOM 488 O CYS A 33 -0.825 2.629 -28.495 1.00 50.22 O ATOM 489 CB CYS A 33 -3.867 1.301 -27.577 1.00 71.35 C ATOM 490 SG CYS A 33 -4.499 2.914 -28.140 1.00 1.11 S ATOM 0 H CYS A 33 -1.916 3.196 -26.469 1.00 32.54 H new ATOM 0 HA CYS A 33 -2.089 0.304 -26.893 1.00 52.12 H new ATOM 0 HB2 CYS A 33 -4.051 0.559 -28.354 1.00 71.35 H new ATOM 0 HB3 CYS A 33 -4.431 0.988 -26.698 1.00 71.35 H new ATOM 495 N GLU A 34 -1.686 0.814 -29.509 1.00 34.01 N ATOM 496 CA GLU A 34 -0.958 1.028 -30.754 1.00 5.35 C ATOM 497 C GLU A 34 -1.620 2.118 -31.591 1.00 73.04 C ATOM 498 O GLU A 34 -2.657 2.665 -31.213 1.00 22.00 O ATOM 499 CB GLU A 34 -0.881 -0.272 -31.556 1.00 72.12 C ATOM 500 CG GLU A 34 0.539 -0.707 -31.876 1.00 71.42 C ATOM 501 CD GLU A 34 0.658 -1.350 -33.245 1.00 11.33 C ATOM 502 OE1 GLU A 34 0.570 -0.617 -34.253 1.00 24.34 O ATOM 503 OE2 GLU A 34 0.838 -2.584 -33.308 1.00 2.40 O ATOM 0 H GLU A 34 -2.288 -0.010 -29.508 1.00 34.01 H new ATOM 0 HA GLU A 34 0.052 1.351 -30.503 1.00 5.35 H new ATOM 0 HB2 GLU A 34 -1.377 -1.064 -30.996 1.00 72.12 H new ATOM 0 HB3 GLU A 34 -1.432 -0.147 -32.488 1.00 72.12 H new ATOM 0 HG2 GLU A 34 1.200 0.158 -31.826 1.00 71.42 H new ATOM 0 HG3 GLU A 34 0.879 -1.412 -31.117 1.00 71.42 H new ATOM 510 N THR A 35 -1.014 2.429 -32.733 1.00 53.41 N ATOM 511 CA THR A 35 -1.543 3.454 -33.624 1.00 51.13 C ATOM 512 C THR A 35 -2.787 2.960 -34.354 1.00 21.32 C ATOM 513 O THR A 35 -3.693 3.736 -34.651 1.00 14.41 O ATOM 514 CB THR A 35 -0.493 3.892 -34.663 1.00 21.04 C ATOM 515 OG1 THR A 35 0.714 4.289 -34.002 1.00 14.34 O ATOM 516 CG2 THR A 35 -1.016 5.043 -35.509 1.00 60.42 C ATOM 0 H THR A 35 -0.157 1.986 -33.062 1.00 53.41 H new ATOM 0 HA THR A 35 -1.806 4.309 -33.001 1.00 51.13 H new ATOM 0 HB THR A 35 -0.287 3.045 -35.318 1.00 21.04 H new ATOM 0 HG1 THR A 35 1.377 4.564 -34.669 1.00 14.34 H new ATOM 0 HG21 THR A 35 -0.257 5.335 -36.235 1.00 60.42 H new ATOM 0 HG22 THR A 35 -1.918 4.728 -36.033 1.00 60.42 H new ATOM 0 HG23 THR A 35 -1.248 5.892 -34.865 1.00 60.42 H new ATOM 524 N ASN A 36 -2.823 1.662 -34.639 1.00 54.11 N ATOM 525 CA ASN A 36 -3.957 1.064 -35.334 1.00 74.12 C ATOM 526 C ASN A 36 -5.259 1.336 -34.586 1.00 60.31 C ATOM 527 O ASN A 36 -6.312 1.517 -35.198 1.00 21.34 O ATOM 528 CB ASN A 36 -3.750 -0.444 -35.488 1.00 60.14 C ATOM 529 CG ASN A 36 -2.441 -0.780 -36.177 1.00 33.31 C ATOM 530 OD1 ASN A 36 -1.659 -1.593 -35.684 1.00 61.24 O ATOM 531 ND2 ASN A 36 -2.198 -0.154 -37.322 1.00 64.13 N ATOM 0 H ASN A 36 -2.081 1.005 -34.400 1.00 54.11 H new ATOM 0 HA ASN A 36 -4.025 1.518 -36.323 1.00 74.12 H new ATOM 0 HB2 ASN A 36 -3.771 -0.913 -34.504 1.00 60.14 H new ATOM 0 HB3 ASN A 36 -4.577 -0.865 -36.060 1.00 60.14 H new ATOM 0 HD21 ASN A 36 -1.334 -0.339 -37.831 1.00 64.13 H new ATOM 0 HD22 ASN A 36 -2.876 0.512 -37.693 1.00 64.13 H new ATOM 538 N TRP A 37 -5.178 1.363 -33.261 1.00 11.12 N ATOM 539 CA TRP A 37 -6.350 1.614 -32.429 1.00 23.51 C ATOM 540 C TRP A 37 -6.726 3.091 -32.450 1.00 34.24 C ATOM 541 O TRP A 37 -5.859 3.963 -32.417 1.00 32.30 O ATOM 542 CB TRP A 37 -6.086 1.162 -30.992 1.00 20.24 C ATOM 543 CG TRP A 37 -5.679 -0.277 -30.886 1.00 43.32 C ATOM 544 CD1 TRP A 37 -4.466 -0.812 -31.216 1.00 52.51 C ATOM 545 CD2 TRP A 37 -6.486 -1.364 -30.421 1.00 42.01 C ATOM 546 NE1 TRP A 37 -4.471 -2.166 -30.984 1.00 41.11 N ATOM 547 CE2 TRP A 37 -5.698 -2.529 -30.495 1.00 62.34 C ATOM 548 CE3 TRP A 37 -7.796 -1.466 -29.947 1.00 74.42 C ATOM 549 CZ2 TRP A 37 -6.180 -3.779 -30.114 1.00 43.25 C ATOM 550 CZ3 TRP A 37 -8.273 -2.707 -29.570 1.00 32.32 C ATOM 551 CH2 TRP A 37 -7.466 -3.850 -29.654 1.00 54.14 C ATOM 0 H TRP A 37 -4.314 1.214 -32.739 1.00 11.12 H new ATOM 0 HA TRP A 37 -7.183 1.041 -32.835 1.00 23.51 H new ATOM 0 HB2 TRP A 37 -5.303 1.786 -30.561 1.00 20.24 H new ATOM 0 HB3 TRP A 37 -6.985 1.322 -30.397 1.00 20.24 H new ATOM 0 HD1 TRP A 37 -3.627 -0.253 -31.602 1.00 52.51 H new ATOM 0 HE1 TRP A 37 -3.688 -2.799 -31.149 1.00 41.11 H new ATOM 0 HE3 TRP A 37 -8.425 -0.591 -29.876 1.00 74.42 H new ATOM 0 HZ2 TRP A 37 -5.560 -4.661 -30.180 1.00 43.25 H new ATOM 0 HZ3 TRP A 37 -9.285 -2.798 -29.204 1.00 32.32 H new ATOM 0 HH2 TRP A 37 -7.868 -4.805 -29.350 1.00 54.14 H new ATOM 562 N GLY A 38 -8.026 3.365 -32.504 1.00 14.21 N ATOM 563 CA GLY A 38 -8.494 4.739 -32.528 1.00 32.31 C ATOM 564 C GLY A 38 -9.156 5.149 -31.227 1.00 72.53 C ATOM 565 O GLY A 38 -9.629 4.302 -30.470 1.00 12.42 O ATOM 0 H GLY A 38 -8.763 2.661 -32.532 1.00 14.21 H new ATOM 0 HA2 GLY A 38 -7.653 5.403 -32.729 1.00 32.31 H new ATOM 0 HA3 GLY A 38 -9.202 4.864 -33.347 1.00 32.31 H new ATOM 569 N GLY A 39 -9.189 6.452 -30.966 1.00 64.03 N ATOM 570 CA GLY A 39 -9.798 6.949 -29.747 1.00 2.43 C ATOM 571 C GLY A 39 -8.950 6.674 -28.521 1.00 4.31 C ATOM 572 O GLY A 39 -7.944 5.970 -28.600 1.00 63.05 O ATOM 0 H GLY A 39 -8.805 7.172 -31.577 1.00 64.03 H new ATOM 0 HA2 GLY A 39 -9.962 8.023 -29.838 1.00 2.43 H new ATOM 0 HA3 GLY A 39 -10.777 6.487 -29.619 1.00 2.43 H new ATOM 576 N GLN A 40 -9.355 7.233 -27.385 1.00 74.40 N ATOM 577 CA GLN A 40 -8.623 7.045 -26.138 1.00 52.11 C ATOM 578 C GLN A 40 -8.861 5.649 -25.572 1.00 11.12 C ATOM 579 O GLN A 40 -7.925 4.975 -25.141 1.00 22.42 O ATOM 580 CB GLN A 40 -9.040 8.102 -25.114 1.00 20.35 C ATOM 581 CG GLN A 40 -8.332 9.435 -25.293 1.00 15.23 C ATOM 582 CD GLN A 40 -8.999 10.314 -26.333 1.00 2.34 C ATOM 583 OE1 GLN A 40 -10.221 10.460 -26.348 1.00 14.35 O ATOM 584 NE2 GLN A 40 -8.197 10.906 -27.210 1.00 5.12 N ATOM 0 H GLN A 40 -10.186 7.819 -27.303 1.00 74.40 H new ATOM 0 HA GLN A 40 -7.559 7.154 -26.350 1.00 52.11 H new ATOM 0 HB2 GLN A 40 -10.116 8.259 -25.184 1.00 20.35 H new ATOM 0 HB3 GLN A 40 -8.838 7.724 -24.112 1.00 20.35 H new ATOM 0 HG2 GLN A 40 -8.309 9.961 -24.339 1.00 15.23 H new ATOM 0 HG3 GLN A 40 -7.297 9.256 -25.584 1.00 15.23 H new ATOM 0 HE21 GLN A 40 -7.189 10.757 -27.161 1.00 5.12 H new ATOM 0 HE22 GLN A 40 -8.589 11.510 -27.933 1.00 5.12 H new ATOM 593 N LEU A 41 -10.119 5.221 -25.575 1.00 43.22 N ATOM 594 CA LEU A 41 -10.480 3.905 -25.061 1.00 73.43 C ATOM 595 C LEU A 41 -9.711 2.806 -25.788 1.00 50.23 C ATOM 596 O LEU A 41 -9.497 1.721 -25.247 1.00 41.02 O ATOM 597 CB LEU A 41 -11.985 3.673 -25.210 1.00 10.11 C ATOM 598 CG LEU A 41 -12.887 4.835 -24.793 1.00 53.10 C ATOM 599 CD1 LEU A 41 -14.351 4.430 -24.875 1.00 1.24 C ATOM 600 CD2 LEU A 41 -12.539 5.303 -23.388 1.00 10.15 C ATOM 0 H LEU A 41 -10.906 5.766 -25.928 1.00 43.22 H new ATOM 0 HA LEU A 41 -10.215 3.870 -24.004 1.00 73.43 H new ATOM 0 HB2 LEU A 41 -12.194 3.433 -26.252 1.00 10.11 H new ATOM 0 HB3 LEU A 41 -12.258 2.798 -24.620 1.00 10.11 H new ATOM 0 HG LEU A 41 -12.721 5.664 -25.481 1.00 53.10 H new ATOM 0 HD11 LEU A 41 -14.978 5.269 -24.575 1.00 1.24 H new ATOM 0 HD12 LEU A 41 -14.593 4.145 -25.899 1.00 1.24 H new ATOM 0 HD13 LEU A 41 -14.533 3.585 -24.210 1.00 1.24 H new ATOM 0 HD21 LEU A 41 -13.191 6.130 -23.108 1.00 10.15 H new ATOM 0 HD22 LEU A 41 -12.675 4.480 -22.686 1.00 10.15 H new ATOM 0 HD23 LEU A 41 -11.501 5.634 -23.362 1.00 10.15 H new ATOM 612 N CYS A 42 -9.296 3.096 -27.017 1.00 23.22 N ATOM 613 CA CYS A 42 -8.548 2.134 -27.818 1.00 53.44 C ATOM 614 C CYS A 42 -9.347 0.849 -28.011 1.00 34.32 C ATOM 615 O CYS A 42 -8.936 -0.223 -27.566 1.00 2.23 O ATOM 616 CB CYS A 42 -7.206 1.819 -27.155 1.00 13.24 C ATOM 617 SG CYS A 42 -6.105 3.260 -26.983 1.00 12.24 S ATOM 0 H CYS A 42 -9.465 3.989 -27.480 1.00 23.22 H new ATOM 0 HA CYS A 42 -8.366 2.578 -28.797 1.00 53.44 H new ATOM 0 HB2 CYS A 42 -7.391 1.397 -26.167 1.00 13.24 H new ATOM 0 HB3 CYS A 42 -6.696 1.053 -27.739 1.00 13.24 H new ATOM 622 N ASP A 43 -10.491 0.964 -28.677 1.00 32.15 N ATOM 623 CA ASP A 43 -11.348 -0.189 -28.930 1.00 10.34 C ATOM 624 C ASP A 43 -11.283 -0.603 -30.396 1.00 41.34 C ATOM 625 O ASP A 43 -11.445 -1.777 -30.729 1.00 41.13 O ATOM 626 CB ASP A 43 -12.793 0.128 -28.540 1.00 23.53 C ATOM 627 CG ASP A 43 -13.429 1.152 -29.458 1.00 73.13 C ATOM 628 OD1 ASP A 43 -12.772 2.171 -29.756 1.00 31.03 O ATOM 629 OD2 ASP A 43 -14.585 0.935 -29.879 1.00 72.11 O ATOM 0 H ASP A 43 -10.846 1.844 -29.051 1.00 32.15 H new ATOM 0 HA ASP A 43 -10.989 -1.019 -28.321 1.00 10.34 H new ATOM 0 HB2 ASP A 43 -13.381 -0.789 -28.561 1.00 23.53 H new ATOM 0 HB3 ASP A 43 -12.817 0.499 -27.515 1.00 23.53 H new ATOM 634 N LYS A 44 -11.046 0.370 -31.270 1.00 63.32 N ATOM 635 CA LYS A 44 -10.959 0.108 -32.702 1.00 22.00 C ATOM 636 C LYS A 44 -9.553 0.390 -33.222 1.00 62.42 C ATOM 637 O LYS A 44 -9.365 0.690 -34.401 1.00 54.54 O ATOM 638 CB LYS A 44 -11.976 0.964 -33.460 1.00 64.05 C ATOM 639 CG LYS A 44 -13.399 0.809 -32.954 1.00 11.43 C ATOM 640 CD LYS A 44 -14.068 2.158 -32.748 1.00 44.45 C ATOM 641 CE LYS A 44 -15.480 2.172 -33.313 1.00 42.31 C ATOM 642 NZ LYS A 44 -16.479 1.687 -32.321 1.00 3.41 N ATOM 0 H LYS A 44 -10.911 1.347 -31.011 1.00 63.32 H new ATOM 0 HA LYS A 44 -11.184 -0.945 -32.868 1.00 22.00 H new ATOM 0 HB2 LYS A 44 -11.685 2.012 -33.384 1.00 64.05 H new ATOM 0 HB3 LYS A 44 -11.944 0.700 -34.517 1.00 64.05 H new ATOM 0 HG2 LYS A 44 -13.977 0.220 -33.666 1.00 11.43 H new ATOM 0 HG3 LYS A 44 -13.394 0.257 -32.014 1.00 11.43 H new ATOM 0 HD2 LYS A 44 -14.099 2.391 -31.684 1.00 44.45 H new ATOM 0 HD3 LYS A 44 -13.475 2.936 -33.228 1.00 44.45 H new ATOM 0 HE2 LYS A 44 -15.737 3.185 -33.622 1.00 42.31 H new ATOM 0 HE3 LYS A 44 -15.521 1.547 -34.205 1.00 42.31 H new ATOM 0 HZ1 LYS A 44 -17.012 0.891 -32.726 1.00 3.41 H new ATOM 0 HZ2 LYS A 44 -15.988 1.373 -31.460 1.00 3.41 H new ATOM 0 HZ3 LYS A 44 -17.135 2.458 -32.084 1.00 3.41 H new TER 656 LYS A 44