USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 VAL N :NH3+ -139:sc= -0.0747 (180deg=-0.586) USER MOD Single : A 7 LYS NZ :NH3+ -164:sc= 1.25 (180deg=1.07) USER MOD Single : A 8 ASN : amide:sc= -1.45! C(o=-1.5!,f=-6.1!) USER MOD Single : A 10 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.047) USER MOD Single : A 20 HIS : no HE2:sc= 0.211 K(o=0.21,f=-6.2!) USER MOD Single : A 21 SER OG : rot 110:sc= -2.06! USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.313 1.091 2.428 1.00 0.00 N ATOM 2 CA VAL A 1 9.733 0.463 1.203 1.00 0.00 C ATOM 3 C VAL A 1 8.226 0.246 1.415 1.00 0.00 C ATOM 4 O VAL A 1 7.822 -0.429 2.345 1.00 0.00 O ATOM 5 CB VAL A 1 10.474 -0.878 1.056 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.797 -1.741 -0.012 1.00 0.00 C ATOM 7 CG2 VAL A 1 11.931 -0.614 0.637 1.00 0.00 C ATOM 0 H1 VAL A 1 10.998 1.823 2.152 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.552 1.523 2.990 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.794 0.365 2.996 1.00 0.00 H new ATOM 0 HA VAL A 1 9.848 1.076 0.309 1.00 0.00 H new ATOM 0 HB VAL A 1 10.449 -1.402 2.012 1.00 0.00 H new ATOM 0 HG11 VAL A 1 10.330 -2.687 -0.107 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.764 -1.934 0.277 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.814 -1.217 -0.968 1.00 0.00 H new ATOM 0 HG21 VAL A 1 12.457 -1.563 0.532 1.00 0.00 H new ATOM 0 HG22 VAL A 1 11.945 -0.084 -0.316 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.424 -0.008 1.397 1.00 0.00 H new ATOM 19 N GLY A 2 7.398 0.806 0.571 1.00 0.00 N ATOM 20 CA GLY A 2 5.920 0.629 0.740 1.00 0.00 C ATOM 21 C GLY A 2 5.141 1.655 -0.096 1.00 0.00 C ATOM 22 O GLY A 2 3.968 1.460 -0.373 1.00 0.00 O ATOM 0 H GLY A 2 7.678 1.377 -0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.635 -0.380 0.441 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.656 0.737 1.792 1.00 0.00 H new ATOM 26 N GLU A 3 5.763 2.750 -0.475 1.00 0.00 N ATOM 27 CA GLU A 3 5.059 3.814 -1.272 1.00 0.00 C ATOM 28 C GLU A 3 4.143 3.231 -2.359 1.00 0.00 C ATOM 29 O GLU A 3 3.088 3.774 -2.646 1.00 0.00 O ATOM 30 CB GLU A 3 6.176 4.658 -1.903 1.00 0.00 C ATOM 31 CG GLU A 3 7.215 3.761 -2.582 1.00 0.00 C ATOM 32 CD GLU A 3 8.092 4.600 -3.509 1.00 0.00 C ATOM 33 OE1 GLU A 3 7.546 5.309 -4.335 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.297 4.517 -3.382 1.00 0.00 O ATOM 0 H GLU A 3 6.740 2.955 -0.264 1.00 0.00 H new ATOM 0 HA GLU A 3 4.404 4.401 -0.628 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.750 5.346 -2.633 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.658 5.265 -1.136 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.831 3.268 -1.830 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.716 2.976 -3.150 1.00 0.00 H new ATOM 41 N ARG A 4 4.535 2.141 -2.965 1.00 0.00 N ATOM 42 CA ARG A 4 3.695 1.526 -4.042 1.00 0.00 C ATOM 43 C ARG A 4 2.241 1.353 -3.570 1.00 0.00 C ATOM 44 O ARG A 4 1.318 1.378 -4.361 1.00 0.00 O ATOM 45 CB ARG A 4 4.378 0.178 -4.359 1.00 0.00 C ATOM 46 CG ARG A 4 3.423 -0.996 -4.118 1.00 0.00 C ATOM 47 CD ARG A 4 2.414 -1.086 -5.275 1.00 0.00 C ATOM 48 NE ARG A 4 2.679 -2.394 -5.951 1.00 0.00 N ATOM 49 CZ ARG A 4 1.968 -3.465 -5.659 1.00 0.00 C ATOM 50 NH1 ARG A 4 1.117 -3.454 -4.664 1.00 0.00 N ATOM 51 NH2 ARG A 4 2.141 -4.561 -6.348 1.00 0.00 N ATOM 0 H ARG A 4 5.404 1.647 -2.761 1.00 0.00 H new ATOM 0 HA ARG A 4 3.632 2.150 -4.933 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.712 0.172 -5.396 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.266 0.062 -3.737 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.986 -1.926 -4.040 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.897 -0.862 -3.173 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.390 -1.038 -4.905 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.541 -0.255 -5.969 1.00 0.00 H new ATOM 0 HE ARG A 4 3.421 -2.458 -6.648 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.998 -2.610 -4.104 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.573 -4.290 -4.449 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.823 -4.584 -7.106 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.594 -5.394 -6.128 1.00 0.00 H new ATOM 65 N CYS A 5 2.029 1.180 -2.292 1.00 0.00 N ATOM 66 CA CYS A 5 0.634 1.004 -1.788 1.00 0.00 C ATOM 67 C CYS A 5 -0.213 2.243 -2.103 1.00 0.00 C ATOM 68 O CYS A 5 -1.182 2.161 -2.834 1.00 0.00 O ATOM 69 CB CYS A 5 0.751 0.801 -0.275 1.00 0.00 C ATOM 70 SG CYS A 5 -0.883 0.392 0.391 1.00 0.00 S ATOM 0 H CYS A 5 2.757 1.153 -1.578 1.00 0.00 H new ATOM 0 HA CYS A 5 0.144 0.155 -2.265 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.458 0.001 -0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.135 1.705 0.198 1.00 0.00 H new ATOM 75 N CYS A 6 0.139 3.388 -1.574 1.00 0.00 N ATOM 76 CA CYS A 6 -0.673 4.615 -1.867 1.00 0.00 C ATOM 77 C CYS A 6 -0.601 4.948 -3.362 1.00 0.00 C ATOM 78 O CYS A 6 -1.556 5.436 -3.936 1.00 0.00 O ATOM 79 CB CYS A 6 -0.088 5.762 -1.030 1.00 0.00 C ATOM 80 SG CYS A 6 0.388 5.175 0.611 1.00 0.00 S ATOM 0 H CYS A 6 0.941 3.529 -0.960 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.721 4.457 -1.613 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.780 6.183 -1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.822 6.562 -0.937 1.00 0.00 H new ATOM 85 N LYS A 7 0.518 4.674 -4.001 1.00 0.00 N ATOM 86 CA LYS A 7 0.646 4.968 -5.467 1.00 0.00 C ATOM 87 C LYS A 7 -0.463 4.271 -6.258 1.00 0.00 C ATOM 88 O LYS A 7 -0.828 4.701 -7.333 1.00 0.00 O ATOM 89 CB LYS A 7 2.009 4.402 -5.887 1.00 0.00 C ATOM 90 CG LYS A 7 3.053 5.520 -5.894 1.00 0.00 C ATOM 91 CD LYS A 7 4.347 5.023 -5.251 1.00 0.00 C ATOM 92 CE LYS A 7 5.090 4.090 -6.221 1.00 0.00 C ATOM 93 NZ LYS A 7 6.319 4.828 -6.612 1.00 0.00 N ATOM 0 H LYS A 7 1.345 4.261 -3.570 1.00 0.00 H new ATOM 0 HA LYS A 7 0.564 6.037 -5.662 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.313 3.612 -5.200 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.937 3.953 -6.877 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.245 5.844 -6.917 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.675 6.386 -5.351 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.982 5.870 -4.990 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.123 4.494 -4.324 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.336 3.142 -5.743 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.476 3.859 -7.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.732 4.390 -7.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.079 5.819 -6.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.008 4.793 -5.834 1.00 0.00 H new ATOM 107 N ASN A 8 -0.975 3.188 -5.743 1.00 0.00 N ATOM 108 CA ASN A 8 -2.038 2.435 -6.472 1.00 0.00 C ATOM 109 C ASN A 8 -3.349 2.361 -5.672 1.00 0.00 C ATOM 110 O ASN A 8 -4.336 1.835 -6.162 1.00 0.00 O ATOM 111 CB ASN A 8 -1.447 1.037 -6.649 1.00 0.00 C ATOM 112 CG ASN A 8 -0.902 0.886 -8.055 1.00 0.00 C ATOM 113 OD1 ASN A 8 -1.645 0.873 -9.008 1.00 0.00 O ATOM 114 ND2 ASN A 8 0.370 0.750 -8.222 1.00 0.00 N ATOM 0 H ASN A 8 -0.703 2.789 -4.845 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.298 2.919 -7.414 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.652 0.873 -5.921 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.211 0.282 -6.462 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.751 0.631 -9.161 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.994 0.761 -7.415 1.00 0.00 H new ATOM 121 N GLY A 9 -3.377 2.855 -4.459 1.00 0.00 N ATOM 122 CA GLY A 9 -4.634 2.786 -3.652 1.00 0.00 C ATOM 123 C GLY A 9 -5.050 1.328 -3.511 1.00 0.00 C ATOM 124 O GLY A 9 -4.301 0.510 -3.001 1.00 0.00 O ATOM 0 H GLY A 9 -2.587 3.302 -3.994 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.476 3.230 -2.669 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.425 3.359 -4.136 1.00 0.00 H new ATOM 128 N LYS A 10 -6.226 0.980 -3.972 1.00 0.00 N ATOM 129 CA LYS A 10 -6.671 -0.446 -3.878 1.00 0.00 C ATOM 130 C LYS A 10 -5.679 -1.338 -4.630 1.00 0.00 C ATOM 131 O LYS A 10 -5.456 -2.477 -4.258 1.00 0.00 O ATOM 132 CB LYS A 10 -8.056 -0.501 -4.533 1.00 0.00 C ATOM 133 CG LYS A 10 -9.089 0.139 -3.599 1.00 0.00 C ATOM 134 CD LYS A 10 -10.502 -0.181 -4.095 1.00 0.00 C ATOM 135 CE LYS A 10 -11.507 0.030 -2.955 1.00 0.00 C ATOM 136 NZ LYS A 10 -11.476 -1.223 -2.147 1.00 0.00 N ATOM 0 H LYS A 10 -6.894 1.617 -4.407 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.715 -0.797 -2.847 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.039 0.024 -5.488 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.330 -1.535 -4.742 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.956 -0.235 -2.584 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.942 1.218 -3.563 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.755 0.459 -4.940 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.550 -1.211 -4.450 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.234 0.893 -2.348 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.507 0.219 -3.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.662 -0.997 -1.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.204 -1.879 -2.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.540 -1.668 -2.232 1.00 0.00 H new ATOM 150 N ARG A 11 -5.054 -0.823 -5.661 1.00 0.00 N ATOM 151 CA ARG A 11 -4.046 -1.640 -6.406 1.00 0.00 C ATOM 152 C ARG A 11 -2.760 -1.727 -5.589 1.00 0.00 C ATOM 153 O ARG A 11 -1.939 -2.598 -5.793 1.00 0.00 O ATOM 154 CB ARG A 11 -3.792 -0.906 -7.724 1.00 0.00 C ATOM 155 CG ARG A 11 -5.050 -0.949 -8.580 1.00 0.00 C ATOM 156 CD ARG A 11 -4.711 -1.489 -9.976 1.00 0.00 C ATOM 157 NE ARG A 11 -5.162 -0.426 -10.920 1.00 0.00 N ATOM 158 CZ ARG A 11 -4.317 0.453 -11.426 1.00 0.00 C ATOM 159 NH1 ARG A 11 -3.058 0.475 -11.057 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.743 1.330 -12.296 1.00 0.00 N ATOM 0 H ARG A 11 -5.197 0.122 -6.017 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.397 -2.656 -6.586 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.508 0.128 -7.528 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.961 -1.369 -8.256 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.801 -1.582 -8.108 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.480 0.049 -8.661 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.643 -1.679 -10.077 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.222 -2.432 -10.170 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.147 -0.377 -11.181 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.717 -0.195 -10.368 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.420 1.162 -11.460 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.723 1.332 -12.580 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.096 2.012 -12.691 1.00 0.00 H new ATOM 174 N GLY A 12 -2.585 -0.833 -4.660 1.00 0.00 N ATOM 175 CA GLY A 12 -1.365 -0.854 -3.816 1.00 0.00 C ATOM 176 C GLY A 12 -1.612 -1.730 -2.586 1.00 0.00 C ATOM 177 O GLY A 12 -0.681 -2.124 -1.913 1.00 0.00 O ATOM 0 H GLY A 12 -3.242 -0.082 -4.448 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.521 -1.240 -4.387 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.105 0.159 -3.508 1.00 0.00 H new ATOM 181 N CYS A 13 -2.855 -2.042 -2.299 1.00 0.00 N ATOM 182 CA CYS A 13 -3.169 -2.906 -1.124 1.00 0.00 C ATOM 183 C CYS A 13 -2.545 -4.290 -1.322 1.00 0.00 C ATOM 184 O CYS A 13 -1.972 -4.578 -2.355 1.00 0.00 O ATOM 185 CB CYS A 13 -4.702 -3.008 -1.101 1.00 0.00 C ATOM 186 SG CYS A 13 -5.287 -2.982 0.610 1.00 0.00 S ATOM 0 H CYS A 13 -3.667 -1.732 -2.833 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.776 -2.501 -0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.140 -2.180 -1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.023 -3.927 -1.592 1.00 0.00 H new ATOM 191 N GLY A 14 -2.648 -5.147 -0.345 1.00 0.00 N ATOM 192 CA GLY A 14 -2.059 -6.509 -0.479 1.00 0.00 C ATOM 193 C GLY A 14 -1.084 -6.752 0.671 1.00 0.00 C ATOM 194 O GLY A 14 -0.662 -5.825 1.340 1.00 0.00 O ATOM 0 H GLY A 14 -3.116 -4.963 0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.847 -7.262 -0.468 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.543 -6.602 -1.435 1.00 0.00 H new ATOM 198 N ARG A 15 -0.727 -7.991 0.905 1.00 0.00 N ATOM 199 CA ARG A 15 0.225 -8.315 2.018 1.00 0.00 C ATOM 200 C ARG A 15 1.444 -7.388 1.983 1.00 0.00 C ATOM 201 O ARG A 15 1.863 -6.875 3.005 1.00 0.00 O ATOM 202 CB ARG A 15 0.650 -9.775 1.801 1.00 0.00 C ATOM 203 CG ARG A 15 1.234 -9.957 0.390 1.00 0.00 C ATOM 204 CD ARG A 15 1.180 -11.433 -0.006 1.00 0.00 C ATOM 205 NE ARG A 15 2.074 -12.131 0.966 1.00 0.00 N ATOM 206 CZ ARG A 15 2.007 -13.433 1.128 1.00 0.00 C ATOM 207 NH1 ARG A 15 1.141 -14.149 0.447 1.00 0.00 N ATOM 208 NH2 ARG A 15 2.796 -14.018 1.989 1.00 0.00 N ATOM 0 H ARG A 15 -1.054 -8.797 0.372 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.245 -8.176 2.991 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.391 -10.060 2.548 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.208 -10.434 1.935 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.672 -9.358 -0.326 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.264 -9.601 0.364 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.162 -11.818 0.048 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.522 -11.579 -1.031 1.00 0.00 H new ATOM 0 HE ARG A 15 2.745 -11.590 1.511 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.512 -13.695 -0.215 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.097 -15.159 0.581 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.459 -13.464 2.531 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.749 -15.029 2.119 1.00 0.00 H new ATOM 222 N TRP A 16 2.010 -7.162 0.823 1.00 0.00 N ATOM 223 CA TRP A 16 3.196 -6.259 0.737 1.00 0.00 C ATOM 224 C TRP A 16 2.860 -4.921 1.382 1.00 0.00 C ATOM 225 O TRP A 16 3.463 -4.535 2.353 1.00 0.00 O ATOM 226 CB TRP A 16 3.471 -6.078 -0.750 1.00 0.00 C ATOM 227 CG TRP A 16 4.792 -5.415 -0.930 1.00 0.00 C ATOM 228 CD1 TRP A 16 5.971 -6.061 -0.971 1.00 0.00 C ATOM 229 CD2 TRP A 16 5.092 -4.001 -1.093 1.00 0.00 C ATOM 230 NE1 TRP A 16 6.977 -5.143 -1.155 1.00 0.00 N ATOM 231 CE2 TRP A 16 6.490 -3.853 -1.239 1.00 0.00 C ATOM 232 CE3 TRP A 16 4.298 -2.842 -1.137 1.00 0.00 C ATOM 233 CZ2 TRP A 16 7.082 -2.600 -1.419 1.00 0.00 C ATOM 234 CZ3 TRP A 16 4.890 -1.583 -1.316 1.00 0.00 C ATOM 235 CH2 TRP A 16 6.277 -1.461 -1.458 1.00 0.00 C ATOM 0 H TRP A 16 1.703 -7.562 -0.063 1.00 0.00 H new ATOM 0 HA TRP A 16 4.065 -6.668 1.253 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.465 -7.045 -1.253 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.685 -5.477 -1.206 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.105 -7.128 -0.875 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.966 -5.385 -1.222 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.226 -2.921 -1.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.153 -2.514 -1.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.270 -0.699 -1.345 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.723 -0.487 -1.597 1.00 0.00 H new ATOM 246 N CYS A 17 1.887 -4.220 0.872 1.00 0.00 N ATOM 247 CA CYS A 17 1.516 -2.917 1.495 1.00 0.00 C ATOM 248 C CYS A 17 1.091 -3.155 2.941 1.00 0.00 C ATOM 249 O CYS A 17 1.500 -2.457 3.839 1.00 0.00 O ATOM 250 CB CYS A 17 0.342 -2.387 0.676 1.00 0.00 C ATOM 251 SG CYS A 17 -0.577 -1.163 1.647 1.00 0.00 S ATOM 0 H CYS A 17 1.336 -4.489 0.057 1.00 0.00 H new ATOM 0 HA CYS A 17 2.345 -2.209 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.705 -1.935 -0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.316 -3.208 0.392 1.00 0.00 H new ATOM 256 N ARG A 18 0.271 -4.141 3.165 1.00 0.00 N ATOM 257 CA ARG A 18 -0.188 -4.435 4.556 1.00 0.00 C ATOM 258 C ARG A 18 1.005 -4.473 5.514 1.00 0.00 C ATOM 259 O ARG A 18 0.950 -3.953 6.611 1.00 0.00 O ATOM 260 CB ARG A 18 -0.834 -5.819 4.480 1.00 0.00 C ATOM 261 CG ARG A 18 -1.753 -6.033 5.688 1.00 0.00 C ATOM 262 CD ARG A 18 -1.965 -7.534 5.898 1.00 0.00 C ATOM 263 NE ARG A 18 -3.167 -7.874 5.078 1.00 0.00 N ATOM 264 CZ ARG A 18 -3.393 -9.113 4.692 1.00 0.00 C ATOM 265 NH1 ARG A 18 -2.562 -10.079 5.012 1.00 0.00 N ATOM 266 NH2 ARG A 18 -4.451 -9.381 3.971 1.00 0.00 N ATOM 0 H ARG A 18 -0.104 -4.759 2.446 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.877 -3.675 4.924 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.405 -5.913 3.556 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.063 -6.589 4.458 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.312 -5.588 6.580 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.710 -5.538 5.525 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.094 -8.104 5.576 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.127 -7.766 6.951 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.821 -7.137 4.814 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.730 -9.874 5.566 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.749 -11.034 4.707 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.094 -8.633 3.711 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.633 -10.338 3.668 1.00 0.00 H new ATOM 280 N ASP A 19 2.077 -5.106 5.115 1.00 0.00 N ATOM 281 CA ASP A 19 3.269 -5.196 6.010 1.00 0.00 C ATOM 282 C ASP A 19 4.318 -4.123 5.690 1.00 0.00 C ATOM 283 O ASP A 19 5.115 -3.758 6.535 1.00 0.00 O ATOM 284 CB ASP A 19 3.854 -6.584 5.757 1.00 0.00 C ATOM 285 CG ASP A 19 4.170 -7.252 7.089 1.00 0.00 C ATOM 286 OD1 ASP A 19 3.290 -7.314 7.928 1.00 0.00 O ATOM 287 OD2 ASP A 19 5.293 -7.686 7.256 1.00 0.00 O ATOM 0 H ASP A 19 2.179 -5.564 4.209 1.00 0.00 H new ATOM 0 HA ASP A 19 2.982 -5.037 7.049 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.147 -7.191 5.192 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.759 -6.505 5.154 1.00 0.00 H new ATOM 292 N HIS A 20 4.353 -3.648 4.475 1.00 0.00 N ATOM 293 CA HIS A 20 5.378 -2.628 4.086 1.00 0.00 C ATOM 294 C HIS A 20 4.761 -1.242 3.905 1.00 0.00 C ATOM 295 O HIS A 20 5.418 -0.344 3.428 1.00 0.00 O ATOM 296 CB HIS A 20 5.921 -3.094 2.725 1.00 0.00 C ATOM 297 CG HIS A 20 6.548 -4.455 2.841 1.00 0.00 C ATOM 298 ND1 HIS A 20 5.794 -5.616 2.868 1.00 0.00 N ATOM 299 CD2 HIS A 20 7.853 -4.859 2.897 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.643 -6.654 2.933 1.00 0.00 C ATOM 301 NE2 HIS A 20 7.911 -6.250 2.952 1.00 0.00 N ATOM 0 H HIS A 20 3.714 -3.922 3.729 1.00 0.00 H new ATOM 0 HA HIS A 20 6.142 -2.548 4.859 1.00 0.00 H new ATOM 0 HB2 HIS A 20 5.112 -3.122 1.995 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.657 -2.379 2.357 1.00 0.00 H new ATOM 0 HD1 HIS A 20 4.776 -5.673 2.843 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.709 -4.200 2.898 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.335 -7.689 2.966 1.00 0.00 H new ATOM 309 N SER A 21 3.512 -1.044 4.226 1.00 0.00 N ATOM 310 CA SER A 21 2.917 0.302 3.996 1.00 0.00 C ATOM 311 C SER A 21 1.819 0.638 5.002 1.00 0.00 C ATOM 312 O SER A 21 0.884 -0.119 5.201 1.00 0.00 O ATOM 313 CB SER A 21 2.303 0.202 2.598 1.00 0.00 C ATOM 314 OG SER A 21 2.074 1.506 2.080 1.00 0.00 O ATOM 0 H SER A 21 2.888 -1.742 4.630 1.00 0.00 H new ATOM 0 HA SER A 21 3.670 1.084 4.101 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.970 -0.351 1.936 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.365 -0.352 2.641 1.00 0.00 H new ATOM 0 HG SER A 21 2.702 1.682 1.348 1.00 0.00 H new ATOM 320 N ARG A 22 1.883 1.805 5.581 1.00 0.00 N ATOM 321 CA ARG A 22 0.805 2.241 6.515 1.00 0.00 C ATOM 322 C ARG A 22 -0.226 3.014 5.684 1.00 0.00 C ATOM 323 O ARG A 22 -0.560 4.147 5.972 1.00 0.00 O ATOM 324 CB ARG A 22 1.481 3.152 7.546 1.00 0.00 C ATOM 325 CG ARG A 22 2.640 2.409 8.221 1.00 0.00 C ATOM 326 CD ARG A 22 2.102 1.173 8.959 1.00 0.00 C ATOM 327 NE ARG A 22 2.819 1.156 10.271 1.00 0.00 N ATOM 328 CZ ARG A 22 2.760 0.099 11.051 1.00 0.00 C ATOM 329 NH1 ARG A 22 2.047 -0.943 10.686 1.00 0.00 N ATOM 330 NH2 ARG A 22 3.410 0.090 12.196 1.00 0.00 N ATOM 0 H ARG A 22 2.638 2.478 5.448 1.00 0.00 H new ATOM 0 HA ARG A 22 0.303 1.417 7.022 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.851 4.054 7.059 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.755 3.469 8.295 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.375 2.108 7.475 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.150 3.070 8.922 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.023 1.238 9.101 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.295 0.262 8.393 1.00 0.00 H new ATOM 0 HE ARG A 22 3.358 1.971 10.563 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.542 -0.930 9.800 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.999 -1.765 11.289 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.959 0.903 12.477 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.365 -0.729 12.802 1.00 0.00 H new ATOM 344 N CYS A 23 -0.691 2.408 4.621 1.00 0.00 N ATOM 345 CA CYS A 23 -1.662 3.092 3.717 1.00 0.00 C ATOM 346 C CYS A 23 -2.938 2.244 3.591 1.00 0.00 C ATOM 347 O CYS A 23 -4.040 2.747 3.700 1.00 0.00 O ATOM 348 CB CYS A 23 -0.920 3.161 2.378 1.00 0.00 C ATOM 349 SG CYS A 23 -1.361 4.662 1.479 1.00 0.00 S ATOM 0 H CYS A 23 -0.437 1.461 4.339 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.972 4.074 4.073 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.156 3.138 2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.164 2.286 1.776 1.00 0.00 H new ATOM 354 N CYS A 24 -2.795 0.956 3.375 1.00 0.00 N ATOM 355 CA CYS A 24 -3.992 0.066 3.255 1.00 0.00 C ATOM 356 C CYS A 24 -4.117 -0.801 4.517 1.00 0.00 C ATOM 357 O CYS A 24 -4.336 -1.995 4.435 1.00 0.00 O ATOM 358 CB CYS A 24 -3.732 -0.805 2.015 1.00 0.00 C ATOM 359 SG CYS A 24 -5.275 -1.022 1.095 1.00 0.00 S ATOM 0 H CYS A 24 -1.897 0.483 3.277 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.921 0.627 3.155 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.980 -0.337 1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.336 -1.775 2.315 1.00 0.00 H new HETATM 364 N NH2 A 25 -3.978 -0.252 5.691 1.00 0.00 N TER 367 NH2 A 25