USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 223 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -161:sc= -0.0615 (180deg=-0.383) USER MOD Single : A 15 LYS NZ :NH3+ -133:sc= 0.468 (180deg=-0.735!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot -166:sc= -2.13! USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.0529 K(o=-0.053,f=-1.5!) USER MOD Single : A 28 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0216) USER MOD Single : A 30 LYS NZ :NH3+ -153:sc= 0.921 (180deg=-0.189) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 -6.587 -2.610 -4.353 1.00 0.70 N ATOM 25 CA CYS A 3 -6.496 -2.771 -2.909 1.00 0.56 C ATOM 26 C CYS A 3 -7.846 -2.841 -2.241 1.00 0.61 C ATOM 27 O CYS A 3 -8.856 -2.332 -2.735 1.00 0.78 O ATOM 28 CB CYS A 3 -5.702 -1.635 -2.285 1.00 0.61 C ATOM 29 SG CYS A 3 -5.669 -1.617 -0.468 1.00 1.11 S ATOM 0 HA CYS A 3 -5.986 -3.721 -2.747 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -4.676 -1.687 -2.650 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -6.117 -0.689 -2.634 1.00 0.61 H new ATOM 34 N ARG A 4 -7.826 -3.501 -1.108 1.00 0.59 N ATOM 35 CA ARG A 4 -8.955 -3.588 -0.216 1.00 0.69 C ATOM 36 C ARG A 4 -8.560 -3.070 1.159 1.00 0.61 C ATOM 37 O ARG A 4 -9.380 -2.513 1.888 1.00 0.77 O ATOM 38 CB ARG A 4 -9.423 -5.035 -0.108 1.00 0.84 C ATOM 39 CG ARG A 4 -10.469 -5.445 -1.131 1.00 1.19 C ATOM 40 CD ARG A 4 -9.882 -5.595 -2.526 1.00 1.97 C ATOM 41 NE ARG A 4 -10.908 -5.911 -3.517 1.00 2.75 N ATOM 42 CZ ARG A 4 -10.667 -6.466 -4.706 1.00 3.73 C ATOM 43 NH1 ARG A 4 -9.427 -6.788 -5.063 1.00 4.13 N ATOM 44 NH2 ARG A 4 -11.669 -6.695 -5.544 1.00 4.64 N ATOM 0 H ARG A 4 -7.004 -4.004 -0.774 1.00 0.59 H new ATOM 0 HA ARG A 4 -9.770 -2.981 -0.610 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -8.558 -5.690 -0.211 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -9.829 -5.197 0.891 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -10.922 -6.388 -0.826 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -11.265 -4.701 -1.152 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -9.376 -4.672 -2.808 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -9.128 -6.382 -2.520 1.00 1.97 H new ATOM 0 HE ARG A 4 -11.876 -5.692 -3.283 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -8.651 -6.611 -4.426 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -9.252 -7.212 -5.974 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -12.622 -6.447 -5.279 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -11.486 -7.119 -6.453 1.00 4.64 H new ATOM 58 N THR A 5 -7.281 -3.221 1.478 1.00 0.46 N ATOM 59 CA THR A 5 -6.743 -2.934 2.800 1.00 0.40 C ATOM 60 C THR A 5 -5.229 -2.693 2.708 1.00 0.34 C ATOM 61 O THR A 5 -4.613 -3.079 1.722 1.00 0.41 O ATOM 62 CB THR A 5 -7.002 -4.102 3.777 1.00 0.40 C ATOM 63 OG1 THR A 5 -6.766 -5.353 3.116 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.415 -4.072 4.335 1.00 0.65 C ATOM 0 H THR A 5 -6.579 -3.551 0.816 1.00 0.46 H new ATOM 0 HA THR A 5 -7.245 -2.042 3.176 1.00 0.40 H new ATOM 0 HB THR A 5 -6.313 -3.991 4.614 1.00 0.40 H new ATOM 0 HG1 THR A 5 -6.930 -6.089 3.741 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.555 -4.910 5.017 1.00 0.65 H new ATOM 0 HG22 THR A 5 -8.574 -3.137 4.872 1.00 0.65 H new ATOM 0 HG23 THR A 5 -9.131 -4.147 3.517 1.00 0.65 H new ATOM 72 N PRO A 6 -4.601 -2.076 3.721 1.00 0.42 N ATOM 73 CA PRO A 6 -3.156 -1.814 3.720 1.00 0.54 C ATOM 74 C PRO A 6 -2.352 -3.090 3.493 1.00 0.54 C ATOM 75 O PRO A 6 -1.328 -3.089 2.805 1.00 0.67 O ATOM 76 CB PRO A 6 -2.899 -1.258 5.124 1.00 0.64 C ATOM 77 CG PRO A 6 -4.202 -0.704 5.556 1.00 0.74 C ATOM 78 CD PRO A 6 -5.233 -1.597 4.947 1.00 0.50 C ATOM 0 HA PRO A 6 -2.856 -1.136 2.921 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -2.557 -2.040 5.802 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -2.127 -0.488 5.109 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -4.284 -0.693 6.643 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -4.323 0.325 5.217 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -5.491 -2.421 5.612 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -6.156 -1.057 4.736 1.00 0.50 H new ATOM 86 N LYS A 7 -2.851 -4.185 4.057 1.00 0.50 N ATOM 87 CA LYS A 7 -2.254 -5.497 3.875 1.00 0.64 C ATOM 88 C LYS A 7 -2.232 -5.894 2.404 1.00 0.56 C ATOM 89 O LYS A 7 -1.381 -6.672 1.977 1.00 0.65 O ATOM 90 CB LYS A 7 -3.029 -6.558 4.663 1.00 0.84 C ATOM 91 CG LYS A 7 -2.818 -6.505 6.168 1.00 1.56 C ATOM 92 CD LYS A 7 -3.640 -7.582 6.863 1.00 1.95 C ATOM 93 CE LYS A 7 -3.236 -7.754 8.319 1.00 2.39 C ATOM 94 NZ LYS A 7 -1.838 -8.241 8.454 1.00 3.13 N ATOM 0 H LYS A 7 -3.680 -4.185 4.652 1.00 0.50 H new ATOM 0 HA LYS A 7 -1.230 -5.440 4.245 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -4.093 -6.443 4.454 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -2.738 -7.545 4.303 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -1.761 -6.642 6.397 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -3.102 -5.523 6.546 1.00 1.56 H new ATOM 0 HD2 LYS A 7 -4.697 -7.323 6.808 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -3.516 -8.529 6.338 1.00 1.95 H new ATOM 0 HE2 LYS A 7 -3.340 -6.802 8.839 1.00 2.39 H new ATOM 0 HE3 LYS A 7 -3.914 -8.458 8.803 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 -1.702 -8.647 9.402 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 -1.653 -8.970 7.735 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 -1.179 -7.447 8.319 1.00 3.13 H new ATOM 108 N ASP A 8 -3.160 -5.347 1.629 1.00 0.46 N ATOM 109 CA ASP A 8 -3.336 -5.796 0.252 1.00 0.49 C ATOM 110 C ASP A 8 -2.244 -5.243 -0.652 1.00 0.46 C ATOM 111 O ASP A 8 -1.886 -5.872 -1.647 1.00 0.56 O ATOM 112 CB ASP A 8 -4.718 -5.411 -0.270 1.00 0.55 C ATOM 113 CG ASP A 8 -5.080 -6.143 -1.551 1.00 0.71 C ATOM 114 OD1 ASP A 8 -5.381 -7.350 -1.492 1.00 1.12 O ATOM 115 OD2 ASP A 8 -5.039 -5.510 -2.633 1.00 1.29 O ATOM 0 H ASP A 8 -3.794 -4.604 1.923 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.257 -6.883 0.243 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -5.465 -5.629 0.493 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -4.749 -4.336 -0.448 1.00 0.55 H new ATOM 120 N CYS A 9 -1.700 -4.087 -0.306 1.00 0.45 N ATOM 121 CA CYS A 9 -0.670 -3.465 -1.122 1.00 0.47 C ATOM 122 C CYS A 9 0.712 -3.677 -0.540 1.00 0.40 C ATOM 123 O CYS A 9 1.692 -3.208 -1.102 1.00 0.41 O ATOM 124 CB CYS A 9 -0.914 -1.971 -1.245 1.00 0.59 C ATOM 125 SG CYS A 9 -2.548 -1.527 -1.898 1.00 1.03 S ATOM 0 H CYS A 9 -1.953 -3.562 0.531 1.00 0.45 H new ATOM 0 HA CYS A 9 -0.719 -3.937 -2.103 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -0.793 -1.514 -0.263 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -0.149 -1.543 -1.893 1.00 0.59 H new ATOM 130 N ALA A 10 0.809 -4.389 0.563 1.00 0.43 N ATOM 131 CA ALA A 10 2.089 -4.543 1.242 1.00 0.46 C ATOM 132 C ALA A 10 3.115 -5.238 0.355 1.00 0.40 C ATOM 133 O ALA A 10 4.303 -4.924 0.413 1.00 0.43 O ATOM 134 CB ALA A 10 1.918 -5.296 2.554 1.00 0.59 C ATOM 0 H ALA A 10 0.027 -4.869 1.010 1.00 0.43 H new ATOM 0 HA ALA A 10 2.465 -3.544 1.462 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.887 -5.399 3.043 1.00 0.59 H new ATOM 0 HB2 ALA A 10 1.240 -4.744 3.205 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.505 -6.285 2.355 1.00 0.59 H new ATOM 140 N ASP A 11 2.656 -6.155 -0.472 1.00 0.42 N ATOM 141 CA ASP A 11 3.558 -6.827 -1.395 1.00 0.47 C ATOM 142 C ASP A 11 3.908 -5.896 -2.554 1.00 0.41 C ATOM 143 O ASP A 11 5.089 -5.626 -2.795 1.00 0.42 O ATOM 144 CB ASP A 11 2.963 -8.138 -1.922 1.00 0.64 C ATOM 145 CG ASP A 11 3.976 -8.943 -2.712 1.00 0.79 C ATOM 146 OD1 ASP A 11 4.196 -8.617 -3.898 1.00 0.89 O ATOM 147 OD2 ASP A 11 4.531 -9.923 -2.163 1.00 0.96 O ATOM 0 H ASP A 11 1.681 -6.451 -0.527 1.00 0.42 H new ATOM 0 HA ASP A 11 4.467 -7.079 -0.849 1.00 0.47 H new ATOM 0 HB2 ASP A 11 2.600 -8.734 -1.085 1.00 0.64 H new ATOM 0 HB3 ASP A 11 2.102 -7.918 -2.554 1.00 0.64 H new ATOM 152 N PRO A 12 2.902 -5.393 -3.309 1.00 0.43 N ATOM 153 CA PRO A 12 3.131 -4.421 -4.373 1.00 0.49 C ATOM 154 C PRO A 12 3.947 -3.212 -3.939 1.00 0.41 C ATOM 155 O PRO A 12 4.875 -2.826 -4.635 1.00 0.47 O ATOM 156 CB PRO A 12 1.727 -3.987 -4.818 1.00 0.62 C ATOM 157 CG PRO A 12 0.769 -4.615 -3.865 1.00 0.65 C ATOM 158 CD PRO A 12 1.483 -5.783 -3.249 1.00 0.53 C ATOM 0 HA PRO A 12 3.720 -4.873 -5.171 1.00 0.49 H new ATOM 0 HB2 PRO A 12 1.634 -2.901 -4.803 1.00 0.62 H new ATOM 0 HB3 PRO A 12 1.526 -4.310 -5.839 1.00 0.62 H new ATOM 0 HG2 PRO A 12 0.460 -3.903 -3.100 1.00 0.65 H new ATOM 0 HG3 PRO A 12 -0.134 -4.941 -4.381 1.00 0.65 H new ATOM 0 HD2 PRO A 12 1.158 -5.956 -2.223 1.00 0.53 H new ATOM 0 HD3 PRO A 12 1.297 -6.704 -3.802 1.00 0.53 H new ATOM 166 N CYS A 13 3.638 -2.619 -2.792 1.00 0.36 N ATOM 167 CA CYS A 13 4.356 -1.442 -2.355 1.00 0.37 C ATOM 168 C CYS A 13 5.798 -1.778 -2.013 1.00 0.31 C ATOM 169 O CYS A 13 6.694 -0.952 -2.166 1.00 0.39 O ATOM 170 CB CYS A 13 3.636 -0.813 -1.176 1.00 0.44 C ATOM 171 SG CYS A 13 1.994 -0.158 -1.606 1.00 1.49 S ATOM 0 H CYS A 13 2.903 -2.934 -2.159 1.00 0.36 H new ATOM 0 HA CYS A 13 4.381 -0.719 -3.170 1.00 0.37 H new ATOM 0 HB2 CYS A 13 3.528 -1.556 -0.386 1.00 0.44 H new ATOM 0 HB3 CYS A 13 4.248 -0.006 -0.773 1.00 0.44 H new ATOM 176 N ARG A 14 6.019 -3.002 -1.571 1.00 0.25 N ATOM 177 CA ARG A 14 7.369 -3.494 -1.343 1.00 0.29 C ATOM 178 C ARG A 14 8.109 -3.682 -2.663 1.00 0.35 C ATOM 179 O ARG A 14 9.335 -3.641 -2.708 1.00 0.44 O ATOM 180 CB ARG A 14 7.338 -4.822 -0.577 1.00 0.36 C ATOM 181 CG ARG A 14 8.715 -5.397 -0.269 1.00 0.53 C ATOM 182 CD ARG A 14 8.695 -6.920 -0.246 1.00 0.98 C ATOM 183 NE ARG A 14 7.722 -7.447 0.702 1.00 1.37 N ATOM 184 CZ ARG A 14 6.788 -8.347 0.393 1.00 2.12 C ATOM 185 NH1 ARG A 14 6.720 -8.854 -0.823 1.00 2.66 N ATOM 186 NH2 ARG A 14 5.941 -8.760 1.326 1.00 2.88 N ATOM 0 H ARG A 14 5.282 -3.676 -1.362 1.00 0.25 H new ATOM 0 HA ARG A 14 7.897 -2.751 -0.746 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.800 -4.676 0.360 1.00 0.36 H new ATOM 0 HB3 ARG A 14 6.774 -5.551 -1.159 1.00 0.36 H new ATOM 0 HG2 ARG A 14 9.429 -5.053 -1.017 1.00 0.53 H new ATOM 0 HG3 ARG A 14 9.059 -5.023 0.695 1.00 0.53 H new ATOM 0 HD2 ARG A 14 8.465 -7.293 -1.244 1.00 0.98 H new ATOM 0 HD3 ARG A 14 9.687 -7.290 0.012 1.00 0.98 H new ATOM 0 HE ARG A 14 7.758 -7.106 1.663 1.00 1.37 H new ATOM 0 HH11 ARG A 14 7.386 -8.558 -1.537 1.00 2.66 H new ATOM 0 HH12 ARG A 14 6.002 -9.542 -1.049 1.00 2.66 H new ATOM 0 HH21 ARG A 14 6.006 -8.389 2.274 1.00 2.88 H new ATOM 0 HH22 ARG A 14 5.224 -9.448 1.096 1.00 2.88 H new ATOM 200 N LYS A 15 7.357 -3.859 -3.738 1.00 0.38 N ATOM 201 CA LYS A 15 7.950 -4.141 -5.031 1.00 0.49 C ATOM 202 C LYS A 15 8.099 -2.849 -5.811 1.00 0.55 C ATOM 203 O LYS A 15 9.031 -2.666 -6.591 1.00 0.65 O ATOM 204 CB LYS A 15 7.051 -5.107 -5.804 1.00 0.59 C ATOM 205 CG LYS A 15 7.719 -5.758 -7.007 1.00 1.29 C ATOM 206 CD LYS A 15 6.762 -6.662 -7.786 1.00 1.63 C ATOM 207 CE LYS A 15 6.164 -7.772 -6.919 1.00 2.43 C ATOM 208 NZ LYS A 15 4.928 -7.331 -6.206 1.00 3.13 N ATOM 0 H LYS A 15 6.338 -3.812 -3.739 1.00 0.38 H new ATOM 0 HA LYS A 15 8.931 -4.594 -4.891 1.00 0.49 H new ATOM 0 HB2 LYS A 15 6.710 -5.889 -5.126 1.00 0.59 H new ATOM 0 HB3 LYS A 15 6.165 -4.569 -6.142 1.00 0.59 H new ATOM 0 HG2 LYS A 15 8.103 -4.983 -7.670 1.00 1.29 H new ATOM 0 HG3 LYS A 15 8.575 -6.343 -6.671 1.00 1.29 H new ATOM 0 HD2 LYS A 15 5.956 -6.058 -8.203 1.00 1.63 H new ATOM 0 HD3 LYS A 15 7.293 -7.109 -8.626 1.00 1.63 H new ATOM 0 HE2 LYS A 15 5.932 -8.634 -7.545 1.00 2.43 H new ATOM 0 HE3 LYS A 15 6.905 -8.099 -6.189 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 4.983 -7.615 -5.207 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 4.842 -6.296 -6.268 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 4.096 -7.774 -6.646 1.00 3.13 H new ATOM 222 N GLU A 16 7.164 -1.952 -5.567 1.00 0.55 N ATOM 223 CA GLU A 16 7.073 -0.693 -6.279 1.00 0.69 C ATOM 224 C GLU A 16 7.840 0.409 -5.567 1.00 0.69 C ATOM 225 O GLU A 16 8.497 1.233 -6.206 1.00 0.82 O ATOM 226 CB GLU A 16 5.600 -0.309 -6.398 1.00 0.78 C ATOM 227 CG GLU A 16 5.363 1.029 -7.069 1.00 1.06 C ATOM 228 CD GLU A 16 3.894 1.382 -7.183 1.00 1.90 C ATOM 229 OE1 GLU A 16 3.185 0.747 -7.990 1.00 2.59 O ATOM 230 OE2 GLU A 16 3.446 2.321 -6.486 1.00 2.52 O ATOM 0 H GLU A 16 6.438 -2.078 -4.861 1.00 0.55 H new ATOM 0 HA GLU A 16 7.518 -0.814 -7.267 1.00 0.69 H new ATOM 0 HB2 GLU A 16 5.078 -1.083 -6.960 1.00 0.78 H new ATOM 0 HB3 GLU A 16 5.159 -0.287 -5.401 1.00 0.78 H new ATOM 0 HG2 GLU A 16 5.876 1.808 -6.505 1.00 1.06 H new ATOM 0 HG3 GLU A 16 5.806 1.013 -8.065 1.00 1.06 H new ATOM 237 N THR A 17 7.752 0.439 -4.250 1.00 0.61 N ATOM 238 CA THR A 17 8.325 1.530 -3.484 1.00 0.70 C ATOM 239 C THR A 17 9.442 1.031 -2.576 1.00 0.60 C ATOM 240 O THR A 17 10.340 1.780 -2.195 1.00 0.74 O ATOM 241 CB THR A 17 7.236 2.229 -2.644 1.00 0.83 C ATOM 242 OG1 THR A 17 6.110 2.533 -3.478 1.00 1.42 O ATOM 243 CG2 THR A 17 7.760 3.514 -2.017 1.00 1.43 C ATOM 0 H THR A 17 7.290 -0.278 -3.690 1.00 0.61 H new ATOM 0 HA THR A 17 8.747 2.249 -4.187 1.00 0.70 H new ATOM 0 HB THR A 17 6.939 1.553 -1.842 1.00 0.83 H new ATOM 0 HG1 THR A 17 5.417 2.975 -2.944 1.00 1.42 H new ATOM 0 HG21 THR A 17 6.969 3.982 -1.432 1.00 1.43 H new ATOM 0 HG22 THR A 17 8.604 3.284 -1.367 1.00 1.43 H new ATOM 0 HG23 THR A 17 8.083 4.197 -2.803 1.00 1.43 H new ATOM 251 N GLY A 18 9.380 -0.243 -2.247 1.00 0.47 N ATOM 252 CA GLY A 18 10.378 -0.835 -1.393 1.00 0.48 C ATOM 253 C GLY A 18 9.998 -0.758 0.060 1.00 0.49 C ATOM 254 O GLY A 18 10.860 -0.753 0.936 1.00 0.69 O ATOM 0 H GLY A 18 8.650 -0.883 -2.559 1.00 0.47 H new ATOM 0 HA2 GLY A 18 10.523 -1.878 -1.674 1.00 0.48 H new ATOM 0 HA3 GLY A 18 11.331 -0.329 -1.545 1.00 0.48 H new ATOM 258 N CYS A 19 8.705 -0.686 0.316 1.00 0.44 N ATOM 259 CA CYS A 19 8.194 -0.653 1.678 1.00 0.51 C ATOM 260 C CYS A 19 6.922 -1.475 1.759 1.00 0.38 C ATOM 261 O CYS A 19 5.963 -1.206 1.036 1.00 0.33 O ATOM 262 CB CYS A 19 7.915 0.779 2.119 1.00 0.69 C ATOM 263 SG CYS A 19 7.454 0.952 3.861 1.00 1.17 S ATOM 0 H CYS A 19 7.984 -0.649 -0.405 1.00 0.44 H new ATOM 0 HA CYS A 19 8.947 -1.074 2.344 1.00 0.51 H new ATOM 0 HB2 CYS A 19 8.802 1.383 1.929 1.00 0.69 H new ATOM 0 HB3 CYS A 19 7.114 1.186 1.502 1.00 0.69 H new ATOM 0 HG CYS A 19 6.949 2.133 4.061 1.00 1.17 H new ATOM 269 N PRO A 20 6.892 -2.490 2.633 1.00 0.39 N ATOM 270 CA PRO A 20 5.718 -3.344 2.808 1.00 0.35 C ATOM 271 C PRO A 20 4.643 -2.689 3.672 1.00 0.29 C ATOM 272 O PRO A 20 3.872 -3.371 4.347 1.00 0.37 O ATOM 273 CB PRO A 20 6.294 -4.572 3.507 1.00 0.48 C ATOM 274 CG PRO A 20 7.452 -4.057 4.292 1.00 0.55 C ATOM 275 CD PRO A 20 8.002 -2.886 3.523 1.00 0.53 C ATOM 0 HA PRO A 20 5.220 -3.562 1.863 1.00 0.35 H new ATOM 0 HB2 PRO A 20 5.554 -5.041 4.156 1.00 0.48 H new ATOM 0 HB3 PRO A 20 6.609 -5.326 2.786 1.00 0.48 H new ATOM 0 HG2 PRO A 20 7.139 -3.753 5.291 1.00 0.55 H new ATOM 0 HG3 PRO A 20 8.210 -4.830 4.417 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.290 -2.072 4.188 1.00 0.53 H new ATOM 0 HD3 PRO A 20 8.890 -3.163 2.955 1.00 0.53 H new ATOM 283 N TYR A 21 4.604 -1.366 3.654 1.00 0.26 N ATOM 284 CA TYR A 21 3.649 -0.612 4.429 1.00 0.27 C ATOM 285 C TYR A 21 2.935 0.393 3.551 1.00 0.37 C ATOM 286 O TYR A 21 3.280 0.579 2.380 1.00 0.60 O ATOM 287 CB TYR A 21 4.350 0.115 5.566 1.00 0.44 C ATOM 288 CG TYR A 21 5.058 -0.784 6.541 1.00 0.49 C ATOM 289 CD1 TYR A 21 4.345 -1.508 7.487 1.00 0.96 C ATOM 290 CD2 TYR A 21 6.438 -0.908 6.525 1.00 0.60 C ATOM 291 CE1 TYR A 21 4.990 -2.334 8.382 1.00 1.32 C ATOM 292 CE2 TYR A 21 7.092 -1.734 7.416 1.00 0.78 C ATOM 293 CZ TYR A 21 6.361 -2.444 8.342 1.00 1.14 C ATOM 294 OH TYR A 21 7.008 -3.266 9.233 1.00 1.51 O ATOM 0 H TYR A 21 5.237 -0.790 3.099 1.00 0.26 H new ATOM 0 HA TYR A 21 2.919 -1.307 4.844 1.00 0.27 H new ATOM 0 HB2 TYR A 21 5.074 0.812 5.143 1.00 0.44 H new ATOM 0 HB3 TYR A 21 3.614 0.709 6.108 1.00 0.44 H new ATOM 0 HD1 TYR A 21 3.269 -1.423 7.522 1.00 0.96 H new ATOM 0 HD2 TYR A 21 7.012 -0.348 5.802 1.00 0.60 H new ATOM 0 HE1 TYR A 21 4.422 -2.892 9.111 1.00 1.32 H new ATOM 0 HE2 TYR A 21 8.168 -1.823 7.387 1.00 0.78 H new ATOM 0 HH TYR A 21 7.974 -3.230 9.069 1.00 1.51 H new ATOM 304 N GLY A 22 1.966 1.066 4.132 1.00 0.39 N ATOM 305 CA GLY A 22 1.193 2.036 3.404 1.00 0.50 C ATOM 306 C GLY A 22 -0.191 2.176 3.964 1.00 0.45 C ATOM 307 O GLY A 22 -0.456 1.768 5.093 1.00 0.57 O ATOM 0 H GLY A 22 1.698 0.955 5.110 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.698 3.002 3.436 1.00 0.50 H new ATOM 0 HA3 GLY A 22 1.134 1.742 2.356 1.00 0.50 H new ATOM 311 N LYS A 23 -1.076 2.745 3.175 1.00 0.42 N ATOM 312 CA LYS A 23 -2.451 2.938 3.585 1.00 0.42 C ATOM 313 C LYS A 23 -3.354 2.783 2.377 1.00 0.40 C ATOM 314 O LYS A 23 -2.991 3.156 1.268 1.00 0.54 O ATOM 315 CB LYS A 23 -2.641 4.328 4.180 1.00 0.52 C ATOM 316 CG LYS A 23 -3.614 4.375 5.346 1.00 0.71 C ATOM 317 CD LYS A 23 -3.075 3.623 6.557 1.00 1.57 C ATOM 318 CE LYS A 23 -1.775 4.230 7.063 1.00 2.04 C ATOM 319 NZ LYS A 23 -1.270 3.523 8.267 1.00 2.59 N ATOM 0 H LYS A 23 -0.865 3.085 2.237 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.703 2.195 4.342 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.674 4.705 4.512 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -2.994 5.001 3.399 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -3.807 5.413 5.618 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -4.567 3.942 5.043 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -3.818 3.637 7.354 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -2.910 2.578 6.293 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -1.023 4.189 6.275 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -1.932 5.283 7.298 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -0.383 3.965 8.583 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -1.977 3.584 9.027 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -1.096 2.524 8.036 1.00 2.59 H new ATOM 333 N CYS A 24 -4.527 2.252 2.589 1.00 0.38 N ATOM 334 CA CYS A 24 -5.447 2.030 1.497 1.00 0.35 C ATOM 335 C CYS A 24 -6.592 3.033 1.600 1.00 0.36 C ATOM 336 O CYS A 24 -7.080 3.309 2.698 1.00 0.53 O ATOM 337 CB CYS A 24 -5.973 0.593 1.561 1.00 0.51 C ATOM 338 SG CYS A 24 -6.782 -0.002 0.043 1.00 0.57 S ATOM 0 H CYS A 24 -4.872 1.964 3.505 1.00 0.38 H new ATOM 0 HA CYS A 24 -4.942 2.171 0.541 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -5.141 -0.072 1.795 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -6.682 0.519 2.385 1.00 0.51 H new ATOM 343 N MET A 25 -7.003 3.591 0.474 1.00 0.36 N ATOM 344 CA MET A 25 -8.083 4.560 0.468 1.00 0.50 C ATOM 345 C MET A 25 -9.409 3.833 0.305 1.00 0.69 C ATOM 346 O MET A 25 -9.422 2.614 0.146 1.00 0.93 O ATOM 347 CB MET A 25 -7.878 5.571 -0.649 1.00 0.68 C ATOM 348 CG MET A 25 -8.326 6.981 -0.298 1.00 1.00 C ATOM 349 SD MET A 25 -7.443 7.651 1.118 1.00 2.05 S ATOM 350 CE MET A 25 -8.134 9.301 1.205 1.00 2.34 C ATOM 0 H MET A 25 -6.606 3.390 -0.444 1.00 0.36 H new ATOM 0 HA MET A 25 -8.091 5.103 1.413 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.821 5.593 -0.916 1.00 0.68 H new ATOM 0 HB3 MET A 25 -8.423 5.237 -1.532 1.00 0.68 H new ATOM 0 HG2 MET A 25 -8.173 7.632 -1.159 1.00 1.00 H new ATOM 0 HG3 MET A 25 -9.395 6.977 -0.087 1.00 1.00 H new ATOM 0 HE1 MET A 25 -7.683 9.841 2.037 1.00 2.34 H new ATOM 0 HE2 MET A 25 -7.929 9.831 0.275 1.00 2.34 H new ATOM 0 HE3 MET A 25 -9.212 9.237 1.356 1.00 2.34 H new ATOM 360 N ASN A 26 -10.511 4.571 0.363 1.00 0.73 N ATOM 361 CA ASN A 26 -11.852 3.988 0.205 1.00 0.98 C ATOM 362 C ASN A 26 -11.918 3.012 -0.958 1.00 0.94 C ATOM 363 O ASN A 26 -12.497 1.933 -0.844 1.00 1.33 O ATOM 364 CB ASN A 26 -12.915 5.078 0.028 1.00 1.24 C ATOM 365 CG ASN A 26 -13.318 5.722 1.342 1.00 1.98 C ATOM 366 OD1 ASN A 26 -13.271 5.088 2.395 1.00 2.63 O ATOM 367 ND2 ASN A 26 -13.728 6.978 1.289 1.00 2.59 N ATOM 0 H ASN A 26 -10.509 5.579 0.519 1.00 0.73 H new ATOM 0 HA ASN A 26 -12.059 3.436 1.122 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -12.534 5.845 -0.646 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -13.797 4.646 -0.446 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -14.020 7.456 2.142 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -13.752 7.469 0.395 1.00 2.59 H new ATOM 374 N ARG A 27 -11.312 3.382 -2.074 1.00 0.67 N ATOM 375 CA ARG A 27 -11.263 2.506 -3.235 1.00 0.69 C ATOM 376 C ARG A 27 -9.921 2.653 -3.951 1.00 0.73 C ATOM 377 O ARG A 27 -9.800 2.388 -5.146 1.00 0.99 O ATOM 378 CB ARG A 27 -12.436 2.828 -4.172 1.00 0.81 C ATOM 379 CG ARG A 27 -12.701 1.784 -5.252 1.00 1.34 C ATOM 380 CD ARG A 27 -12.980 0.399 -4.669 1.00 1.23 C ATOM 381 NE ARG A 27 -11.748 -0.356 -4.427 1.00 1.00 N ATOM 382 CZ ARG A 27 -11.186 -1.153 -5.331 1.00 1.31 C ATOM 383 NH1 ARG A 27 -11.769 -1.346 -6.510 1.00 2.08 N ATOM 384 NH2 ARG A 27 -10.054 -1.786 -5.060 1.00 1.65 N ATOM 0 H ARG A 27 -10.848 4.281 -2.202 1.00 0.67 H new ATOM 0 HA ARG A 27 -11.355 1.468 -2.914 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -13.339 2.947 -3.573 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -12.245 3.787 -4.653 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -13.552 2.099 -5.856 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -11.840 1.728 -5.918 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -13.530 0.504 -3.734 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -13.619 -0.160 -5.353 1.00 1.23 H new ATOM 0 HE ARG A 27 -11.297 -0.265 -3.516 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -12.651 -0.882 -6.725 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -11.334 -1.958 -7.200 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -9.606 -1.664 -4.152 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -9.630 -2.395 -5.760 1.00 1.65 H new ATOM 398 N LYS A 28 -8.906 3.073 -3.204 1.00 0.61 N ATOM 399 CA LYS A 28 -7.584 3.315 -3.750 1.00 0.68 C ATOM 400 C LYS A 28 -6.549 2.812 -2.773 1.00 0.63 C ATOM 401 O LYS A 28 -6.895 2.274 -1.734 1.00 1.05 O ATOM 402 CB LYS A 28 -7.384 4.806 -4.011 1.00 0.84 C ATOM 403 CG LYS A 28 -8.336 5.388 -5.046 1.00 1.18 C ATOM 404 CD LYS A 28 -8.124 4.768 -6.418 1.00 1.79 C ATOM 405 CE LYS A 28 -9.265 5.107 -7.369 1.00 1.94 C ATOM 406 NZ LYS A 28 -9.407 6.572 -7.588 1.00 1.65 N ATOM 0 H LYS A 28 -8.981 3.254 -2.203 1.00 0.61 H new ATOM 0 HA LYS A 28 -7.479 2.786 -4.697 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -7.508 5.348 -3.073 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -6.359 4.972 -4.342 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -9.365 5.223 -4.727 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -8.191 6.467 -5.108 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -7.183 5.123 -6.837 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -8.041 3.686 -6.320 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -9.094 4.614 -8.326 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -10.198 4.711 -6.968 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -10.139 6.746 -8.306 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -9.680 7.032 -6.696 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -8.501 6.963 -7.916 1.00 1.65 H new ATOM 420 N CYS A 29 -5.295 2.968 -3.108 1.00 0.58 N ATOM 421 CA CYS A 29 -4.220 2.573 -2.222 1.00 0.56 C ATOM 422 C CYS A 29 -3.020 3.486 -2.386 1.00 0.50 C ATOM 423 O CYS A 29 -2.741 3.979 -3.485 1.00 0.56 O ATOM 424 CB CYS A 29 -3.804 1.149 -2.521 1.00 0.83 C ATOM 425 SG CYS A 29 -2.847 0.348 -1.197 1.00 1.23 S ATOM 0 H CYS A 29 -4.987 3.369 -3.994 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.582 2.647 -1.196 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -4.698 0.556 -2.715 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -3.211 1.142 -3.436 1.00 0.83 H new ATOM 430 N LYS A 30 -2.333 3.720 -1.289 1.00 0.51 N ATOM 431 CA LYS A 30 -1.082 4.452 -1.312 1.00 0.56 C ATOM 432 C LYS A 30 -0.058 3.768 -0.422 1.00 0.62 C ATOM 433 O LYS A 30 -0.382 3.285 0.648 1.00 0.90 O ATOM 434 CB LYS A 30 -1.282 5.868 -0.829 1.00 0.66 C ATOM 435 CG LYS A 30 -0.124 6.793 -1.165 1.00 0.79 C ATOM 436 CD LYS A 30 -0.297 8.154 -0.515 1.00 1.31 C ATOM 437 CE LYS A 30 0.964 8.592 0.192 1.00 1.99 C ATOM 438 NZ LYS A 30 1.385 7.599 1.215 1.00 2.72 N ATOM 0 H LYS A 30 -2.622 3.411 -0.361 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.723 4.471 -2.341 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.195 6.268 -1.269 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.427 5.858 0.251 1.00 0.66 H new ATOM 0 HG2 LYS A 30 0.811 6.344 -0.830 1.00 0.79 H new ATOM 0 HG3 LYS A 30 -0.052 6.911 -2.246 1.00 0.79 H new ATOM 0 HD2 LYS A 30 -0.565 8.890 -1.273 1.00 1.31 H new ATOM 0 HD3 LYS A 30 -1.121 8.116 0.198 1.00 1.31 H new ATOM 0 HE2 LYS A 30 1.763 8.727 -0.537 1.00 1.99 H new ATOM 0 HE3 LYS A 30 0.799 9.559 0.667 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 1.925 8.079 1.963 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 0.544 7.149 1.629 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 1.982 6.873 0.769 1.00 2.72 H new ATOM 452 N CYS A 31 1.168 3.751 -0.863 1.00 0.48 N ATOM 453 CA CYS A 31 2.225 3.104 -0.136 1.00 0.49 C ATOM 454 C CYS A 31 2.919 4.086 0.790 1.00 0.56 C ATOM 455 O CYS A 31 2.849 5.303 0.591 1.00 0.69 O ATOM 456 CB CYS A 31 3.215 2.540 -1.132 1.00 0.62 C ATOM 457 SG CYS A 31 2.432 1.607 -2.486 1.00 1.39 S ATOM 0 H CYS A 31 1.464 4.185 -1.737 1.00 0.48 H new ATOM 0 HA CYS A 31 1.810 2.303 0.476 1.00 0.49 H new ATOM 0 HB2 CYS A 31 3.799 3.358 -1.555 1.00 0.62 H new ATOM 0 HB3 CYS A 31 3.914 1.887 -0.608 1.00 0.62 H new ATOM 462 N ASN A 32 3.583 3.563 1.805 1.00 0.64 N ATOM 463 CA ASN A 32 4.298 4.401 2.756 1.00 0.87 C ATOM 464 C ASN A 32 5.714 4.671 2.265 1.00 1.12 C ATOM 465 O ASN A 32 6.662 3.998 2.665 1.00 1.42 O ATOM 466 CB ASN A 32 4.334 3.746 4.137 1.00 1.14 C ATOM 467 CG ASN A 32 5.009 4.615 5.188 1.00 1.58 C ATOM 468 OD1 ASN A 32 4.962 5.843 5.126 1.00 2.12 O ATOM 469 ND2 ASN A 32 5.641 3.982 6.161 1.00 1.83 N ATOM 0 H ASN A 32 3.643 2.562 1.994 1.00 0.64 H new ATOM 0 HA ASN A 32 3.768 5.350 2.839 1.00 0.87 H new ATOM 0 HB2 ASN A 32 3.315 3.525 4.455 1.00 1.14 H new ATOM 0 HB3 ASN A 32 4.860 2.794 4.068 1.00 1.14 H new ATOM 0 HD21 ASN A 32 6.111 4.513 6.894 1.00 1.83 H new ATOM 0 HD22 ASN A 32 5.658 2.962 6.179 1.00 1.83 H new