USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 234 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 4 THR OG1 : rot -62:sc= 1.16 USER MOD Single : A 6 SER OG : rot 180:sc= -0.695 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 116:sc= -0.484 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 43:sc= 1.47 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= -0.341 X(o=-0.34,f=-0.27) USER MOD Single : A 28 LYS NZ :NH3+ -165:sc= -0.154 (180deg=-0.626) USER MOD Single : A 30 LYS NZ :NH3+ -137:sc= -0.71 (180deg=-2.97!) USER MOD Single : A 32 ASN : amide:sc= -2.17 X(o=-2.2,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -8.382 4.967 -0.245 1.00 1.00 N ATOM 31 CA CYS A 3 -7.818 4.291 0.919 1.00 1.00 C ATOM 32 C CYS A 3 -8.668 4.524 2.155 1.00 1.00 C ATOM 33 O CYS A 3 -9.690 5.209 2.110 1.00 1.00 O ATOM 34 CB CYS A 3 -6.390 4.770 1.181 1.00 1.00 C ATOM 35 SG CYS A 3 -5.223 4.465 -0.188 1.00 1.00 S ATOM 0 HA CYS A 3 -7.804 3.223 0.703 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.412 5.839 1.390 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.014 4.277 2.078 1.00 1.00 H new ATOM 40 N THR A 4 -8.228 3.942 3.258 1.00 1.00 N ATOM 41 CA THR A 4 -8.930 4.065 4.532 1.00 1.00 C ATOM 42 C THR A 4 -8.543 5.358 5.249 1.00 1.00 C ATOM 43 O THR A 4 -8.188 5.344 6.428 1.00 1.00 O ATOM 44 CB THR A 4 -8.617 2.859 5.418 1.00 1.00 C ATOM 45 OG1 THR A 4 -9.080 3.071 6.740 1.00 1.00 O ATOM 46 CG2 THR A 4 -7.139 2.540 5.493 1.00 1.00 C ATOM 0 H THR A 4 -7.381 3.375 3.300 1.00 1.00 H new ATOM 0 HA THR A 4 -10.001 4.096 4.331 1.00 1.00 H new ATOM 0 HB THR A 4 -9.131 2.018 4.952 1.00 1.00 H new ATOM 0 HG1 THR A 4 -8.619 3.844 7.128 1.00 1.00 H new ATOM 0 HG21 THR A 4 -6.986 1.674 6.137 1.00 1.00 H new ATOM 0 HG22 THR A 4 -6.763 2.320 4.494 1.00 1.00 H new ATOM 0 HG23 THR A 4 -6.602 3.396 5.902 1.00 1.00 H new ATOM 54 N GLY A 5 -8.617 6.477 4.533 1.00 1.00 N ATOM 55 CA GLY A 5 -8.275 7.760 5.120 1.00 1.00 C ATOM 56 C GLY A 5 -6.885 7.777 5.726 1.00 1.00 C ATOM 57 O GLY A 5 -5.958 7.171 5.187 1.00 1.00 O ATOM 0 H GLY A 5 -8.908 6.517 3.556 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -8.343 8.534 4.355 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -9.005 8.008 5.890 1.00 1.00 H new ATOM 61 N SER A 6 -6.741 8.473 6.848 1.00 1.00 N ATOM 62 CA SER A 6 -5.456 8.570 7.530 1.00 1.00 C ATOM 63 C SER A 6 -4.406 9.207 6.624 1.00 1.00 C ATOM 64 O SER A 6 -4.629 9.380 5.425 1.00 1.00 O ATOM 65 CB SER A 6 -4.984 7.185 7.983 1.00 1.00 C ATOM 66 OG SER A 6 -6.008 6.219 7.826 1.00 1.00 O ATOM 0 H SER A 6 -7.500 8.979 7.305 1.00 1.00 H new ATOM 0 HA SER A 6 -5.588 9.204 8.407 1.00 1.00 H new ATOM 0 HB2 SER A 6 -4.109 6.889 7.404 1.00 1.00 H new ATOM 0 HB3 SER A 6 -4.676 7.226 9.028 1.00 1.00 H new ATOM 0 HG SER A 6 -5.680 5.344 8.121 1.00 1.00 H new ATOM 72 N LYS A 7 -3.264 9.556 7.205 1.00 1.00 N ATOM 73 CA LYS A 7 -2.180 10.179 6.452 1.00 1.00 C ATOM 74 C LYS A 7 -0.906 9.340 6.521 1.00 1.00 C ATOM 75 O LYS A 7 -0.106 9.335 5.585 1.00 1.00 O ATOM 76 CB LYS A 7 -1.905 11.586 6.984 1.00 1.00 C ATOM 77 CG LYS A 7 -1.880 11.669 8.502 1.00 1.00 C ATOM 78 CD LYS A 7 -0.735 12.538 8.996 1.00 1.00 C ATOM 79 CE LYS A 7 0.586 11.785 8.972 1.00 1.00 C ATOM 80 NZ LYS A 7 1.445 12.134 10.138 1.00 1.00 N ATOM 0 H LYS A 7 -3.064 9.418 8.196 1.00 1.00 H new ATOM 0 HA LYS A 7 -2.491 10.243 5.409 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -0.948 11.932 6.594 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -2.669 12.265 6.604 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -2.826 12.075 8.860 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -1.784 10.667 8.920 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -0.658 13.429 8.373 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -0.944 12.875 10.011 1.00 1.00 H new ATOM 0 HE2 LYS A 7 0.393 10.712 8.972 1.00 1.00 H new ATOM 0 HE3 LYS A 7 1.117 12.013 8.048 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 2.336 11.600 10.085 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 1.651 13.153 10.125 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 0.949 11.893 11.019 1.00 1.00 H new ATOM 94 N ASP A 8 -0.721 8.636 7.633 1.00 1.00 N ATOM 95 CA ASP A 8 0.460 7.799 7.819 1.00 1.00 C ATOM 96 C ASP A 8 0.163 6.342 7.479 1.00 1.00 C ATOM 97 O ASP A 8 0.791 5.430 8.016 1.00 1.00 O ATOM 98 CB ASP A 8 0.963 7.906 9.259 1.00 1.00 C ATOM 99 CG ASP A 8 2.476 7.863 9.347 1.00 1.00 C ATOM 100 OD1 ASP A 8 3.131 8.759 8.774 1.00 1.00 O ATOM 101 OD2 ASP A 8 3.007 6.933 9.991 1.00 1.00 O ATOM 0 H ASP A 8 -1.372 8.628 8.418 1.00 1.00 H new ATOM 0 HA ASP A 8 1.234 8.157 7.140 1.00 1.00 H new ATOM 0 HB2 ASP A 8 0.602 8.836 9.699 1.00 1.00 H new ATOM 0 HB3 ASP A 8 0.544 7.091 9.849 1.00 1.00 H new ATOM 106 N CYS A 9 -0.798 6.128 6.585 1.00 1.00 N ATOM 107 CA CYS A 9 -1.171 4.778 6.178 1.00 1.00 C ATOM 108 C CYS A 9 -0.376 4.336 4.964 1.00 1.00 C ATOM 109 O CYS A 9 0.479 3.457 5.049 1.00 1.00 O ATOM 110 CB CYS A 9 -2.657 4.705 5.871 1.00 1.00 C ATOM 111 SG CYS A 9 -3.405 3.069 6.158 1.00 1.00 S ATOM 0 H CYS A 9 -1.331 6.870 6.130 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.944 4.107 7.006 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.178 5.442 6.482 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.815 4.986 4.830 1.00 1.00 H new ATOM 116 N TYR A 10 -0.665 4.960 3.837 1.00 1.00 N ATOM 117 CA TYR A 10 0.021 4.645 2.595 1.00 1.00 C ATOM 118 C TYR A 10 1.473 5.106 2.643 1.00 1.00 C ATOM 119 O TYR A 10 2.270 4.760 1.775 1.00 1.00 O ATOM 120 CB TYR A 10 -0.699 5.319 1.425 1.00 1.00 C ATOM 121 CG TYR A 10 -1.425 4.364 0.499 1.00 1.00 C ATOM 122 CD1 TYR A 10 -1.763 3.077 0.905 1.00 1.00 C ATOM 123 CD2 TYR A 10 -1.773 4.756 -0.787 1.00 1.00 C ATOM 124 CE1 TYR A 10 -2.423 2.214 0.056 1.00 1.00 C ATOM 125 CE2 TYR A 10 -2.436 3.897 -1.641 1.00 1.00 C ATOM 126 CZ TYR A 10 -2.758 2.627 -1.214 1.00 1.00 C ATOM 127 OH TYR A 10 -3.419 1.768 -2.062 1.00 1.00 O ATOM 0 H TYR A 10 -1.372 5.690 3.755 1.00 1.00 H new ATOM 0 HA TYR A 10 0.010 3.564 2.458 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -1.417 6.037 1.822 1.00 1.00 H new ATOM 0 HB3 TYR A 10 0.029 5.885 0.844 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -1.504 2.749 1.901 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -1.521 5.750 -1.125 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -2.676 1.217 0.386 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -2.701 4.219 -2.638 1.00 1.00 H new ATOM 0 HH TYR A 10 -4.306 2.130 -2.269 1.00 1.00 H new ATOM 137 N ALA A 11 1.810 5.900 3.652 1.00 1.00 N ATOM 138 CA ALA A 11 3.168 6.412 3.790 1.00 1.00 C ATOM 139 C ALA A 11 4.162 5.326 4.193 1.00 1.00 C ATOM 140 O ALA A 11 5.082 5.012 3.437 1.00 1.00 O ATOM 141 CB ALA A 11 3.205 7.565 4.781 1.00 1.00 C ATOM 0 H ALA A 11 1.166 6.202 4.383 1.00 1.00 H new ATOM 0 HA ALA A 11 3.474 6.776 2.809 1.00 1.00 H new ATOM 0 HB1 ALA A 11 4.226 7.935 4.871 1.00 1.00 H new ATOM 0 HB2 ALA A 11 2.558 8.369 4.429 1.00 1.00 H new ATOM 0 HB3 ALA A 11 2.857 7.219 5.754 1.00 1.00 H new ATOM 147 N PRO A 12 4.001 4.735 5.391 1.00 1.00 N ATOM 148 CA PRO A 12 4.896 3.687 5.883 1.00 1.00 C ATOM 149 C PRO A 12 5.204 2.651 4.811 1.00 1.00 C ATOM 150 O PRO A 12 6.268 2.032 4.815 1.00 1.00 O ATOM 151 CB PRO A 12 4.116 3.050 7.046 1.00 1.00 C ATOM 152 CG PRO A 12 2.769 3.703 7.042 1.00 1.00 C ATOM 153 CD PRO A 12 2.945 5.029 6.361 1.00 1.00 C ATOM 0 HA PRO A 12 5.864 4.087 6.184 1.00 1.00 H new ATOM 0 HB2 PRO A 12 4.028 1.972 6.913 1.00 1.00 H new ATOM 0 HB3 PRO A 12 4.627 3.214 7.995 1.00 1.00 H new ATOM 0 HG2 PRO A 12 2.041 3.088 6.513 1.00 1.00 H new ATOM 0 HG3 PRO A 12 2.398 3.834 8.058 1.00 1.00 H new ATOM 0 HD2 PRO A 12 2.028 5.364 5.877 1.00 1.00 H new ATOM 0 HD3 PRO A 12 3.240 5.811 7.061 1.00 1.00 H new ATOM 161 N CYS A 13 4.265 2.471 3.891 1.00 1.00 N ATOM 162 CA CYS A 13 4.433 1.515 2.807 1.00 1.00 C ATOM 163 C CYS A 13 5.006 2.172 1.569 1.00 1.00 C ATOM 164 O CYS A 13 6.047 1.756 1.063 1.00 1.00 O ATOM 165 CB CYS A 13 3.108 0.864 2.460 1.00 1.00 C ATOM 166 SG CYS A 13 3.228 -0.912 2.066 1.00 1.00 S ATOM 0 H CYS A 13 3.379 2.976 3.875 1.00 1.00 H new ATOM 0 HA CYS A 13 5.134 0.755 3.153 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.422 0.993 3.297 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.672 1.385 1.608 1.00 1.00 H new ATOM 171 N ARG A 14 4.321 3.193 1.070 1.00 1.00 N ATOM 172 CA ARG A 14 4.779 3.877 -0.123 1.00 1.00 C ATOM 173 C ARG A 14 6.233 4.281 0.018 1.00 1.00 C ATOM 174 O ARG A 14 6.980 4.301 -0.959 1.00 1.00 O ATOM 175 CB ARG A 14 3.915 5.086 -0.441 1.00 1.00 C ATOM 176 CG ARG A 14 2.527 4.729 -0.946 1.00 1.00 C ATOM 177 CD ARG A 14 1.632 5.956 -1.040 1.00 1.00 C ATOM 178 NE ARG A 14 1.903 6.742 -2.242 1.00 1.00 N ATOM 179 CZ ARG A 14 2.820 7.706 -2.312 1.00 1.00 C ATOM 180 NH1 ARG A 14 3.560 8.011 -1.253 1.00 1.00 N ATOM 181 NH2 ARG A 14 2.997 8.368 -3.447 1.00 1.00 N ATOM 0 H ARG A 14 3.457 3.559 1.470 1.00 1.00 H new ATOM 0 HA ARG A 14 4.691 3.181 -0.957 1.00 1.00 H new ATOM 0 HB2 ARG A 14 3.819 5.699 0.455 1.00 1.00 H new ATOM 0 HB3 ARG A 14 4.420 5.695 -1.191 1.00 1.00 H new ATOM 0 HG2 ARG A 14 2.606 4.259 -1.927 1.00 1.00 H new ATOM 0 HG3 ARG A 14 2.073 3.997 -0.278 1.00 1.00 H new ATOM 0 HD2 ARG A 14 0.588 5.644 -1.039 1.00 1.00 H new ATOM 0 HD3 ARG A 14 1.779 6.580 -0.158 1.00 1.00 H new ATOM 0 HE ARG A 14 1.356 6.540 -3.079 1.00 1.00 H new ATOM 0 HH11 ARG A 14 3.429 7.506 -0.377 1.00 1.00 H new ATOM 0 HH12 ARG A 14 4.260 8.750 -1.316 1.00 1.00 H new ATOM 0 HH21 ARG A 14 2.432 8.139 -4.264 1.00 1.00 H new ATOM 0 HH22 ARG A 14 3.698 9.106 -3.503 1.00 1.00 H new ATOM 195 N LYS A 15 6.650 4.561 1.243 1.00 1.00 N ATOM 196 CA LYS A 15 8.033 4.908 1.488 1.00 1.00 C ATOM 197 C LYS A 15 8.894 3.721 1.085 1.00 1.00 C ATOM 198 O LYS A 15 9.892 3.865 0.380 1.00 1.00 O ATOM 199 CB LYS A 15 8.256 5.259 2.961 1.00 1.00 C ATOM 200 CG LYS A 15 8.945 6.597 3.170 1.00 1.00 C ATOM 201 CD LYS A 15 9.753 6.611 4.458 1.00 1.00 C ATOM 202 CE LYS A 15 10.466 7.939 4.653 1.00 1.00 C ATOM 203 NZ LYS A 15 11.791 7.964 3.974 1.00 1.00 N ATOM 0 H LYS A 15 6.055 4.554 2.072 1.00 1.00 H new ATOM 0 HA LYS A 15 8.304 5.786 0.902 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.294 5.272 3.473 1.00 1.00 H new ATOM 0 HB3 LYS A 15 8.854 4.475 3.426 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.601 6.806 2.325 1.00 1.00 H new ATOM 0 HG3 LYS A 15 8.199 7.391 3.198 1.00 1.00 H new ATOM 0 HD2 LYS A 15 9.093 6.423 5.305 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.485 5.803 4.439 1.00 1.00 H new ATOM 0 HE2 LYS A 15 9.844 8.745 4.264 1.00 1.00 H new ATOM 0 HE3 LYS A 15 10.601 8.125 5.718 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 12.244 8.887 4.131 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 12.394 7.211 4.362 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 11.661 7.812 2.953 1.00 1.00 H new ATOM 217 N GLN A 16 8.470 2.537 1.525 1.00 1.00 N ATOM 218 CA GLN A 16 9.164 1.304 1.201 1.00 1.00 C ATOM 219 C GLN A 16 8.970 0.924 -0.267 1.00 1.00 C ATOM 220 O GLN A 16 9.921 0.900 -1.048 1.00 1.00 O ATOM 221 CB GLN A 16 8.673 0.169 2.101 1.00 1.00 C ATOM 222 CG GLN A 16 9.732 -0.886 2.380 1.00 1.00 C ATOM 223 CD GLN A 16 10.611 -0.531 3.563 1.00 1.00 C ATOM 224 OE1 GLN A 16 11.629 0.146 3.415 1.00 1.00 O ATOM 225 NE2 GLN A 16 10.222 -0.988 4.748 1.00 1.00 N ATOM 0 H GLN A 16 7.644 2.412 2.110 1.00 1.00 H new ATOM 0 HA GLN A 16 10.228 1.466 1.372 1.00 1.00 H new ATOM 0 HB2 GLN A 16 8.331 0.588 3.047 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.811 -0.307 1.634 1.00 1.00 H new ATOM 0 HG2 GLN A 16 9.245 -1.843 2.568 1.00 1.00 H new ATOM 0 HG3 GLN A 16 10.355 -1.013 1.495 1.00 1.00 H new ATOM 0 HE21 GLN A 16 9.371 -1.546 4.825 1.00 1.00 H new ATOM 0 HE22 GLN A 16 10.774 -0.781 5.581 1.00 1.00 H new ATOM 234 N THR A 17 7.725 0.597 -0.624 1.00 1.00 N ATOM 235 CA THR A 17 7.389 0.182 -1.983 1.00 1.00 C ATOM 236 C THR A 17 7.437 1.329 -2.985 1.00 1.00 C ATOM 237 O THR A 17 8.057 1.220 -4.043 1.00 1.00 O ATOM 238 CB THR A 17 6.008 -0.480 -2.007 1.00 1.00 C ATOM 239 OG1 THR A 17 5.759 -1.068 -3.270 1.00 1.00 O ATOM 240 CG2 THR A 17 4.871 0.473 -1.713 1.00 1.00 C ATOM 0 H THR A 17 6.931 0.613 0.016 1.00 1.00 H new ATOM 0 HA THR A 17 8.149 -0.537 -2.289 1.00 1.00 H new ATOM 0 HB THR A 17 6.038 -1.230 -1.216 1.00 1.00 H new ATOM 0 HG1 THR A 17 6.565 -1.531 -3.580 1.00 1.00 H new ATOM 0 HG21 THR A 17 3.925 -0.067 -1.748 1.00 1.00 H new ATOM 0 HG22 THR A 17 5.006 0.905 -0.722 1.00 1.00 H new ATOM 0 HG23 THR A 17 4.862 1.269 -2.458 1.00 1.00 H new ATOM 248 N GLY A 18 6.751 2.411 -2.658 1.00 1.00 N ATOM 249 CA GLY A 18 6.690 3.550 -3.545 1.00 1.00 C ATOM 250 C GLY A 18 5.844 3.263 -4.761 1.00 1.00 C ATOM 251 O GLY A 18 6.248 2.517 -5.650 1.00 1.00 O ATOM 0 H GLY A 18 6.232 2.520 -1.787 1.00 1.00 H new ATOM 0 HA2 GLY A 18 6.280 4.407 -3.010 1.00 1.00 H new ATOM 0 HA3 GLY A 18 7.698 3.822 -3.858 1.00 1.00 H new ATOM 255 N CYS A 19 4.667 3.868 -4.776 1.00 1.00 N ATOM 256 CA CYS A 19 3.695 3.725 -5.847 1.00 1.00 C ATOM 257 C CYS A 19 2.276 4.036 -5.366 1.00 1.00 C ATOM 258 O CYS A 19 1.766 3.381 -4.457 1.00 1.00 O ATOM 259 CB CYS A 19 3.748 2.401 -6.474 1.00 1.00 C ATOM 260 SG CYS A 19 4.665 2.337 -8.054 1.00 1.00 S ATOM 0 H CYS A 19 4.354 4.486 -4.027 1.00 1.00 H new ATOM 0 HA CYS A 19 3.966 4.458 -6.607 1.00 1.00 H new ATOM 0 HB2 CYS A 19 4.207 1.702 -5.775 1.00 1.00 H new ATOM 0 HB3 CYS A 19 2.729 2.056 -6.647 1.00 1.00 H new ATOM 265 N PRO A 20 1.623 5.053 -5.961 1.00 1.00 N ATOM 266 CA PRO A 20 0.262 5.460 -5.577 1.00 1.00 C ATOM 267 C PRO A 20 -0.725 4.296 -5.520 1.00 1.00 C ATOM 268 O PRO A 20 -1.742 4.370 -4.830 1.00 1.00 O ATOM 269 CB PRO A 20 -0.135 6.439 -6.683 1.00 1.00 C ATOM 270 CG PRO A 20 1.153 7.005 -7.164 1.00 1.00 C ATOM 271 CD PRO A 20 2.163 5.898 -7.044 1.00 1.00 C ATOM 0 HA PRO A 20 0.242 5.883 -4.573 1.00 1.00 H new ATOM 0 HB2 PRO A 20 -0.670 5.933 -7.487 1.00 1.00 H new ATOM 0 HB3 PRO A 20 -0.794 7.220 -6.303 1.00 1.00 H new ATOM 0 HG2 PRO A 20 1.068 7.346 -8.196 1.00 1.00 H new ATOM 0 HG3 PRO A 20 1.447 7.868 -6.567 1.00 1.00 H new ATOM 0 HD2 PRO A 20 2.261 5.341 -7.976 1.00 1.00 H new ATOM 0 HD3 PRO A 20 3.152 6.283 -6.797 1.00 1.00 H new ATOM 279 N TYR A 21 -0.429 3.229 -6.252 1.00 1.00 N ATOM 280 CA TYR A 21 -1.284 2.064 -6.294 1.00 1.00 C ATOM 281 C TYR A 21 -1.266 1.314 -4.971 1.00 1.00 C ATOM 282 O TYR A 21 -0.472 1.616 -4.078 1.00 1.00 O ATOM 283 CB TYR A 21 -0.826 1.142 -7.422 1.00 1.00 C ATOM 284 CG TYR A 21 0.006 1.816 -8.495 1.00 1.00 C ATOM 285 CD1 TYR A 21 -0.470 2.931 -9.172 1.00 1.00 C ATOM 286 CD2 TYR A 21 1.267 1.335 -8.828 1.00 1.00 C ATOM 287 CE1 TYR A 21 0.285 3.549 -10.151 1.00 1.00 C ATOM 288 CE2 TYR A 21 2.028 1.948 -9.805 1.00 1.00 C ATOM 289 CZ TYR A 21 1.533 3.053 -10.464 1.00 1.00 C ATOM 290 OH TYR A 21 2.289 3.665 -11.437 1.00 1.00 O ATOM 0 H TYR A 21 0.409 3.153 -6.829 1.00 1.00 H new ATOM 0 HA TYR A 21 -2.307 2.394 -6.476 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -0.246 0.325 -6.992 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.705 0.698 -7.889 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -1.447 3.322 -8.929 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.658 0.469 -8.315 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.100 4.415 -10.668 1.00 1.00 H new ATOM 0 HE2 TYR A 21 3.007 1.563 -10.051 1.00 1.00 H new ATOM 0 HH TYR A 21 3.142 3.192 -11.534 1.00 1.00 H new ATOM 300 N GLY A 22 -2.149 0.329 -4.860 1.00 1.00 N ATOM 301 CA GLY A 22 -2.234 -0.476 -3.650 1.00 1.00 C ATOM 302 C GLY A 22 -3.549 -1.210 -3.528 1.00 1.00 C ATOM 303 O GLY A 22 -4.429 -1.057 -4.376 1.00 1.00 O ATOM 0 H GLY A 22 -2.813 0.070 -5.590 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -1.418 -1.198 -3.641 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -2.100 0.167 -2.780 1.00 1.00 H new ATOM 307 N LYS A 23 -3.704 -1.995 -2.463 1.00 1.00 N ATOM 308 CA LYS A 23 -4.943 -2.722 -2.245 1.00 1.00 C ATOM 309 C LYS A 23 -5.755 -2.007 -1.179 1.00 1.00 C ATOM 310 O LYS A 23 -6.401 -2.630 -0.336 1.00 1.00 O ATOM 311 CB LYS A 23 -4.665 -4.170 -1.837 1.00 1.00 C ATOM 312 CG LYS A 23 -5.846 -5.102 -2.058 1.00 1.00 C ATOM 313 CD LYS A 23 -5.418 -6.560 -2.033 1.00 1.00 C ATOM 314 CE LYS A 23 -6.174 -7.381 -3.065 1.00 1.00 C ATOM 315 NZ LYS A 23 -5.309 -8.420 -3.691 1.00 1.00 N ATOM 0 H LYS A 23 -2.992 -2.140 -1.747 1.00 1.00 H new ATOM 0 HA LYS A 23 -5.511 -2.750 -3.175 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -3.810 -4.540 -2.402 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -4.385 -4.195 -0.784 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -6.597 -4.929 -1.287 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -6.315 -4.876 -3.016 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.347 -6.629 -2.225 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.591 -6.974 -1.040 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -7.031 -7.860 -2.591 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -6.565 -6.720 -3.839 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.862 -8.958 -4.389 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.505 -7.962 -4.165 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.956 -9.066 -2.957 1.00 1.00 H new ATOM 329 N CYS A 24 -5.687 -0.681 -1.224 1.00 1.00 N ATOM 330 CA CYS A 24 -6.377 0.165 -0.269 1.00 1.00 C ATOM 331 C CYS A 24 -7.791 0.500 -0.739 1.00 1.00 C ATOM 332 O CYS A 24 -8.007 0.889 -1.886 1.00 1.00 O ATOM 333 CB CYS A 24 -5.556 1.439 -0.040 1.00 1.00 C ATOM 334 SG CYS A 24 -5.977 2.836 -1.139 1.00 1.00 S ATOM 0 H CYS A 24 -5.152 -0.167 -1.924 1.00 1.00 H new ATOM 0 HA CYS A 24 -6.476 -0.374 0.673 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.688 1.757 0.994 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -4.500 1.201 -0.168 1.00 1.00 H new ATOM 339 N MET A 25 -8.741 0.343 0.168 1.00 1.00 N ATOM 340 CA MET A 25 -10.143 0.621 -0.109 1.00 1.00 C ATOM 341 C MET A 25 -10.919 0.576 1.191 1.00 1.00 C ATOM 342 O MET A 25 -10.610 -0.230 2.063 1.00 1.00 O ATOM 343 CB MET A 25 -10.710 -0.395 -1.103 1.00 1.00 C ATOM 344 CG MET A 25 -12.175 -0.170 -1.433 1.00 1.00 C ATOM 345 SD MET A 25 -12.663 -0.941 -2.989 1.00 1.00 S ATOM 346 CE MET A 25 -12.710 -2.666 -2.510 1.00 1.00 C ATOM 0 H MET A 25 -8.563 0.019 1.119 1.00 1.00 H new ATOM 0 HA MET A 25 -10.233 1.611 -0.556 1.00 1.00 H new ATOM 0 HB2 MET A 25 -10.128 -0.353 -2.024 1.00 1.00 H new ATOM 0 HB3 MET A 25 -10.588 -1.398 -0.694 1.00 1.00 H new ATOM 0 HG2 MET A 25 -12.790 -0.568 -0.626 1.00 1.00 H new ATOM 0 HG3 MET A 25 -12.371 0.901 -1.485 1.00 1.00 H new ATOM 0 HE1 MET A 25 -12.997 -3.274 -3.368 1.00 1.00 H new ATOM 0 HE2 MET A 25 -11.724 -2.974 -2.161 1.00 1.00 H new ATOM 0 HE3 MET A 25 -13.437 -2.802 -1.709 1.00 1.00 H new ATOM 356 N ASN A 26 -11.908 1.457 1.330 1.00 1.00 N ATOM 357 CA ASN A 26 -12.715 1.526 2.556 1.00 1.00 C ATOM 358 C ASN A 26 -12.504 0.292 3.426 1.00 1.00 C ATOM 359 O ASN A 26 -12.845 -0.826 3.039 1.00 1.00 O ATOM 360 CB ASN A 26 -14.204 1.682 2.257 1.00 1.00 C ATOM 361 CG ASN A 26 -14.492 2.126 0.835 1.00 1.00 C ATOM 362 OD1 ASN A 26 -14.976 1.347 0.014 1.00 1.00 O ATOM 363 ND2 ASN A 26 -14.193 3.385 0.536 1.00 1.00 N ATOM 0 H ASN A 26 -12.173 2.133 0.613 1.00 1.00 H new ATOM 0 HA ASN A 26 -12.377 2.411 3.095 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -14.705 0.732 2.441 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -14.632 2.407 2.949 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -14.363 3.740 -0.405 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -13.793 3.997 1.247 1.00 1.00 H new ATOM 370 N ARG A 27 -11.915 0.511 4.585 1.00 1.00 N ATOM 371 CA ARG A 27 -11.616 -0.567 5.519 1.00 1.00 C ATOM 372 C ARG A 27 -10.452 -1.411 5.012 1.00 1.00 C ATOM 373 O ARG A 27 -10.351 -2.600 5.311 1.00 1.00 O ATOM 374 CB ARG A 27 -12.839 -1.436 5.761 1.00 1.00 C ATOM 375 CG ARG A 27 -13.257 -1.419 7.215 1.00 1.00 C ATOM 376 CD ARG A 27 -14.525 -0.612 7.439 1.00 1.00 C ATOM 377 NE ARG A 27 -14.665 0.488 6.485 1.00 1.00 N ATOM 378 CZ ARG A 27 -14.012 1.643 6.585 1.00 1.00 C ATOM 379 NH1 ARG A 27 -13.172 1.854 7.590 1.00 1.00 N ATOM 380 NH2 ARG A 27 -14.199 2.591 5.676 1.00 1.00 N ATOM 0 H ARG A 27 -11.630 1.435 4.909 1.00 1.00 H new ATOM 0 HA ARG A 27 -11.328 -0.117 6.469 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -13.664 -1.085 5.141 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -12.624 -2.460 5.456 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -13.414 -2.442 7.558 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -12.451 -1.001 7.818 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -15.390 -1.271 7.359 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -14.522 -0.211 8.453 1.00 1.00 H new ATOM 0 HE ARG A 27 -15.300 0.362 5.697 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -13.024 1.129 8.292 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -12.674 2.742 7.661 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -14.843 2.434 4.901 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -13.699 3.477 5.752 1.00 1.00 H new ATOM 394 N LYS A 28 -9.574 -0.776 4.239 1.00 1.00 N ATOM 395 CA LYS A 28 -8.406 -1.455 3.677 1.00 1.00 C ATOM 396 C LYS A 28 -7.321 -0.451 3.278 1.00 1.00 C ATOM 397 O LYS A 28 -7.611 0.602 2.710 1.00 1.00 O ATOM 398 CB LYS A 28 -8.811 -2.305 2.469 1.00 1.00 C ATOM 399 CG LYS A 28 -8.452 -3.776 2.609 1.00 1.00 C ATOM 400 CD LYS A 28 -6.969 -3.967 2.881 1.00 1.00 C ATOM 401 CE LYS A 28 -6.626 -5.435 3.082 1.00 1.00 C ATOM 402 NZ LYS A 28 -7.613 -6.122 3.962 1.00 1.00 N ATOM 0 H LYS A 28 -9.648 0.209 3.986 1.00 1.00 H new ATOM 0 HA LYS A 28 -7.996 -2.109 4.447 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -9.887 -2.215 2.317 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -8.329 -1.906 1.577 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -9.031 -4.217 3.421 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -8.726 -4.306 1.697 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -6.390 -3.567 2.048 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -6.684 -3.401 3.768 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -6.593 -5.936 2.114 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -5.631 -5.519 3.519 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -7.221 -7.031 4.280 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -7.816 -5.524 4.789 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -8.492 -6.291 3.432 1.00 1.00 H new ATOM 416 N CYS A 29 -6.075 -0.781 3.606 1.00 1.00 N ATOM 417 CA CYS A 29 -4.932 0.072 3.322 1.00 1.00 C ATOM 418 C CYS A 29 -3.733 -0.740 2.944 1.00 1.00 C ATOM 419 O CYS A 29 -2.579 -0.429 3.241 1.00 1.00 O ATOM 420 CB CYS A 29 -4.621 0.805 4.551 1.00 1.00 C ATOM 421 SG CYS A 29 -4.196 2.566 4.356 1.00 1.00 S ATOM 0 H CYS A 29 -5.832 -1.652 4.078 1.00 1.00 H new ATOM 0 HA CYS A 29 -5.173 0.738 2.493 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -5.479 0.732 5.219 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.788 0.305 5.046 1.00 1.00 H new ATOM 426 N LYS A 30 -4.077 -1.780 2.331 1.00 1.00 N ATOM 427 CA LYS A 30 -3.143 -2.792 1.869 1.00 1.00 C ATOM 428 C LYS A 30 -2.419 -2.363 0.608 1.00 1.00 C ATOM 429 O LYS A 30 -2.715 -2.839 -0.481 1.00 1.00 O ATOM 430 CB LYS A 30 -3.863 -4.127 1.659 1.00 1.00 C ATOM 431 CG LYS A 30 -2.984 -5.218 1.063 1.00 1.00 C ATOM 432 CD LYS A 30 -2.703 -6.327 2.069 1.00 1.00 C ATOM 433 CE LYS A 30 -3.408 -7.619 1.690 1.00 1.00 C ATOM 434 NZ LYS A 30 -4.661 -7.821 2.468 1.00 1.00 N ATOM 0 H LYS A 30 -5.049 -1.995 2.109 1.00 1.00 H new ATOM 0 HA LYS A 30 -2.387 -2.920 2.643 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.253 -4.472 2.616 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -4.720 -3.967 1.004 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -3.472 -5.639 0.184 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -2.042 -4.784 0.727 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.629 -6.502 2.128 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -3.029 -6.011 3.060 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.641 -7.606 0.625 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -2.737 -8.461 1.859 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -4.723 -8.813 2.776 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -4.656 -7.200 3.302 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -5.481 -7.592 1.871 1.00 1.00 H new ATOM 448 N CYS A 31 -1.449 -1.481 0.800 1.00 1.00 N ATOM 449 CA CYS A 31 -0.591 -0.951 -0.275 1.00 1.00 C ATOM 450 C CYS A 31 -0.357 -1.940 -1.402 1.00 1.00 C ATOM 451 O CYS A 31 -0.835 -3.074 -1.401 1.00 1.00 O ATOM 452 CB CYS A 31 0.765 -0.523 0.310 1.00 1.00 C ATOM 453 SG CYS A 31 1.305 -1.489 1.763 1.00 1.00 S ATOM 0 H CYS A 31 -1.224 -1.101 1.719 1.00 1.00 H new ATOM 0 HA CYS A 31 -1.119 -0.098 -0.702 1.00 1.00 H new ATOM 0 HB2 CYS A 31 1.524 -0.606 -0.468 1.00 1.00 H new ATOM 0 HB3 CYS A 31 0.709 0.529 0.590 1.00 1.00 H new ATOM 458 N ASN A 32 0.363 -1.448 -2.382 1.00 1.00 N ATOM 459 CA ASN A 32 0.704 -2.200 -3.572 1.00 1.00 C ATOM 460 C ASN A 32 2.077 -2.842 -3.456 1.00 1.00 C ATOM 461 O ASN A 32 2.773 -2.685 -2.454 1.00 1.00 O ATOM 462 CB ASN A 32 0.710 -1.249 -4.744 1.00 1.00 C ATOM 463 CG ASN A 32 0.294 -1.903 -6.048 1.00 1.00 C ATOM 464 OD1 ASN A 32 0.996 -1.807 -7.055 1.00 1.00 O ATOM 465 ND2 ASN A 32 -0.853 -2.571 -6.035 1.00 1.00 N ATOM 0 H ASN A 32 0.736 -0.499 -2.377 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.030 -2.995 -3.705 1.00 1.00 H new ATOM 0 HB2 ASN A 32 0.038 -0.417 -4.532 1.00 1.00 H new ATOM 0 HB3 ASN A 32 1.710 -0.830 -4.858 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -1.185 -3.031 -6.883 1.00 1.00 H new ATOM 0 HD22 ASN A 32 -1.402 -2.624 -5.177 1.00 1.00 H new ATOM 472 N ARG A 33 2.463 -3.537 -4.514 1.00 1.00 N ATOM 473 CA ARG A 33 3.765 -4.182 -4.578 1.00 1.00 C ATOM 474 C ARG A 33 4.583 -3.553 -5.690 1.00 1.00 C ATOM 475 O ARG A 33 4.742 -4.117 -6.772 1.00 1.00 O ATOM 476 CB ARG A 33 3.622 -5.689 -4.798 1.00 1.00 C ATOM 477 CG ARG A 33 4.950 -6.426 -4.844 1.00 1.00 C ATOM 478 CD ARG A 33 5.646 -6.403 -3.492 1.00 1.00 C ATOM 479 NE ARG A 33 7.056 -6.777 -3.596 1.00 1.00 N ATOM 480 CZ ARG A 33 7.989 -6.005 -4.150 1.00 1.00 C ATOM 481 NH1 ARG A 33 7.667 -4.818 -4.649 1.00 1.00 N ATOM 482 NH2 ARG A 33 9.247 -6.421 -4.203 1.00 1.00 N ATOM 0 H ARG A 33 1.888 -3.669 -5.346 1.00 1.00 H new ATOM 0 HA ARG A 33 4.278 -4.037 -3.627 1.00 1.00 H new ATOM 0 HB2 ARG A 33 3.011 -6.108 -3.998 1.00 1.00 H new ATOM 0 HB3 ARG A 33 3.087 -5.862 -5.732 1.00 1.00 H new ATOM 0 HG2 ARG A 33 4.784 -7.458 -5.152 1.00 1.00 H new ATOM 0 HG3 ARG A 33 5.595 -5.969 -5.595 1.00 1.00 H new ATOM 0 HD2 ARG A 33 5.566 -5.405 -3.060 1.00 1.00 H new ATOM 0 HD3 ARG A 33 5.139 -7.087 -2.811 1.00 1.00 H new ATOM 0 HE ARG A 33 7.341 -7.682 -3.222 1.00 1.00 H new ATOM 0 HH11 ARG A 33 6.701 -4.493 -4.609 1.00 1.00 H new ATOM 0 HH12 ARG A 33 8.386 -4.231 -5.072 1.00 1.00 H new ATOM 0 HH21 ARG A 33 9.500 -7.332 -3.820 1.00 1.00 H new ATOM 0 HH22 ARG A 33 9.962 -5.830 -4.627 1.00 1.00 H new ATOM 496 N CYS A 34 5.082 -2.367 -5.396 1.00 1.00 N ATOM 497 CA CYS A 34 5.882 -1.602 -6.345 1.00 1.00 C ATOM 498 C CYS A 34 7.354 -1.598 -5.948 1.00 1.00 C ATOM 499 O CYS A 34 8.181 -2.092 -6.742 1.00 1.00 O ATOM 500 CB CYS A 34 5.357 -0.175 -6.433 1.00 1.00 C ATOM 501 SG CYS A 34 5.925 0.743 -7.901 1.00 1.00 S ATOM 502 OXT CYS A 34 7.668 -1.098 -4.847 1.00 1.00 O ATOM 0 H CYS A 34 4.947 -1.905 -4.497 1.00 1.00 H new ATOM 0 HA CYS A 34 5.799 -2.077 -7.323 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.267 -0.200 -6.434 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.662 0.368 -5.539 1.00 1.00 H new