USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 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 Set 1.1: A 29 THR OG1 : rot 130:sc= 1.02 USER MOD Set 1.2: A 31 LYS NZ :NH3+ 155:sc= 1.26 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 57:sc= 0.967 USER MOD Single : A 8 THR OG1 : rot -21:sc= 0.563 USER MOD Single : A 9 THR OG1 : rot 11:sc= -1.17! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -2.32 K(o=-2.3,f=-5.7!) USER MOD Single : A 16 THR OG1 : rot 70:sc= 0.955 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -9:sc= 0.807 USER MOD ----------------------------------------------------------------- ATOM 18 N VAL A 2 3.006 2.252 9.022 1.00 15.00 N ATOM 19 CA VAL A 2 1.969 1.458 8.304 1.00 15.00 C ATOM 20 C VAL A 2 0.720 1.305 9.178 1.00 15.00 C ATOM 21 O VAL A 2 -0.231 2.048 9.042 1.00 15.00 O ATOM 22 CB VAL A 2 2.618 0.099 8.032 1.00 15.00 C ATOM 23 CG1 VAL A 2 1.649 -0.779 7.239 1.00 15.00 C ATOM 24 CG2 VAL A 2 3.897 0.302 7.219 1.00 15.00 C ATOM 0 HA VAL A 2 1.647 1.939 7.380 1.00 15.00 H new ATOM 0 HB VAL A 2 2.858 -0.385 8.978 1.00 15.00 H new ATOM 0 HG11 VAL A 2 2.111 -1.747 7.045 1.00 15.00 H new ATOM 0 HG12 VAL A 2 0.734 -0.922 7.814 1.00 15.00 H new ATOM 0 HG13 VAL A 2 1.411 -0.294 6.292 1.00 15.00 H new ATOM 0 HG21 VAL A 2 4.361 -0.665 7.024 1.00 15.00 H new ATOM 0 HG22 VAL A 2 3.654 0.785 6.273 1.00 15.00 H new ATOM 0 HG23 VAL A 2 4.589 0.930 7.780 1.00 15.00 H new ATOM 34 N THR A 3 0.722 0.356 10.078 1.00 15.00 N ATOM 35 CA THR A 3 -0.455 0.150 10.972 1.00 15.00 C ATOM 36 C THR A 3 -1.749 0.380 10.190 1.00 15.00 C ATOM 37 O THR A 3 -2.691 0.974 10.676 1.00 15.00 O ATOM 38 CB THR A 3 -0.315 1.175 12.108 1.00 15.00 C ATOM 39 OG1 THR A 3 -1.184 2.271 11.868 1.00 15.00 O ATOM 40 CG2 THR A 3 1.128 1.687 12.217 1.00 15.00 C ATOM 0 H THR A 3 1.496 -0.290 10.233 1.00 15.00 H new ATOM 0 HA THR A 3 -0.491 -0.866 11.366 1.00 15.00 H new ATOM 0 HB THR A 3 -0.580 0.684 13.045 1.00 15.00 H new ATOM 0 HG1 THR A 3 -2.104 1.946 11.781 1.00 15.00 H new ATOM 0 HG21 THR A 3 1.197 2.411 13.029 1.00 15.00 H new ATOM 0 HG22 THR A 3 1.797 0.850 12.419 1.00 15.00 H new ATOM 0 HG23 THR A 3 1.417 2.164 11.280 1.00 15.00 H new ATOM 48 N CYS A 4 -1.790 -0.082 8.974 1.00 15.00 N ATOM 49 CA CYS A 4 -3.007 0.112 8.136 1.00 15.00 C ATOM 50 C CYS A 4 -3.877 -1.149 8.135 1.00 15.00 C ATOM 51 O CYS A 4 -3.520 -2.164 8.700 1.00 15.00 O ATOM 52 CB CYS A 4 -2.468 0.398 6.732 1.00 15.00 C ATOM 53 SG CYS A 4 -1.387 -0.956 6.190 1.00 15.00 S ATOM 0 H CYS A 4 -1.030 -0.589 8.520 1.00 15.00 H new ATOM 0 HA CYS A 4 -3.639 0.918 8.510 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -3.296 0.514 6.033 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -1.915 1.338 6.731 1.00 15.00 H new ATOM 58 N GLU A 5 -5.013 -1.091 7.491 1.00 15.00 N ATOM 59 CA GLU A 5 -5.911 -2.283 7.434 1.00 15.00 C ATOM 60 C GLU A 5 -5.522 -3.165 6.243 1.00 15.00 C ATOM 61 O GLU A 5 -5.270 -2.670 5.163 1.00 15.00 O ATOM 62 CB GLU A 5 -7.316 -1.705 7.245 1.00 15.00 C ATOM 63 CG GLU A 5 -8.354 -2.821 7.372 1.00 15.00 C ATOM 64 CD GLU A 5 -9.529 -2.533 6.436 1.00 15.00 C ATOM 65 OE1 GLU A 5 -10.037 -1.425 6.480 1.00 15.00 O ATOM 66 OE2 GLU A 5 -9.900 -3.424 5.690 1.00 15.00 O ATOM 0 H GLU A 5 -5.359 -0.267 7.000 1.00 15.00 H new ATOM 0 HA GLU A 5 -5.846 -2.904 8.327 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -7.505 -0.933 7.991 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -7.396 -1.230 6.267 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -7.903 -3.782 7.122 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -8.704 -2.891 8.402 1.00 15.00 H new ATOM 73 N PRO A 6 -5.484 -4.448 6.482 1.00 15.00 N ATOM 74 CA PRO A 6 -5.109 -5.412 5.416 1.00 15.00 C ATOM 75 C PRO A 6 -6.169 -5.434 4.312 1.00 15.00 C ATOM 76 O PRO A 6 -7.354 -5.458 4.573 1.00 15.00 O ATOM 77 CB PRO A 6 -5.038 -6.749 6.152 1.00 15.00 C ATOM 78 CG PRO A 6 -5.912 -6.569 7.349 1.00 15.00 C ATOM 79 CD PRO A 6 -5.791 -5.121 7.748 1.00 15.00 C ATOM 0 HA PRO A 6 -4.173 -5.161 4.918 1.00 15.00 H new ATOM 0 HB2 PRO A 6 -5.391 -7.566 5.523 1.00 15.00 H new ATOM 0 HB3 PRO A 6 -4.015 -6.988 6.441 1.00 15.00 H new ATOM 0 HG2 PRO A 6 -6.946 -6.823 7.117 1.00 15.00 H new ATOM 0 HG3 PRO A 6 -5.598 -7.224 8.162 1.00 15.00 H new ATOM 0 HD2 PRO A 6 -6.715 -4.747 8.189 1.00 15.00 H new ATOM 0 HD3 PRO A 6 -5.002 -4.971 8.485 1.00 15.00 H new ATOM 87 N GLY A 7 -5.745 -5.415 3.077 1.00 15.00 N ATOM 88 CA GLY A 7 -6.720 -5.422 1.952 1.00 15.00 C ATOM 89 C GLY A 7 -7.309 -4.020 1.791 1.00 15.00 C ATOM 90 O GLY A 7 -8.508 -3.831 1.842 1.00 15.00 O ATOM 0 H GLY A 7 -4.764 -5.395 2.800 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -6.228 -5.731 1.030 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -7.514 -6.143 2.147 1.00 15.00 H new ATOM 94 N THR A 8 -6.474 -3.032 1.605 1.00 15.00 N ATOM 95 CA THR A 8 -6.995 -1.641 1.452 1.00 15.00 C ATOM 96 C THR A 8 -5.942 -0.725 0.817 1.00 15.00 C ATOM 97 O THR A 8 -6.272 0.196 0.099 1.00 15.00 O ATOM 98 CB THR A 8 -7.306 -1.182 2.876 1.00 15.00 C ATOM 99 OG1 THR A 8 -8.358 -1.974 3.409 1.00 15.00 O ATOM 100 CG2 THR A 8 -7.727 0.288 2.861 1.00 15.00 C ATOM 0 H THR A 8 -5.460 -3.126 1.553 1.00 15.00 H new ATOM 0 HA THR A 8 -7.869 -1.606 0.801 1.00 15.00 H new ATOM 0 HB THR A 8 -6.417 -1.295 3.496 1.00 15.00 H new ATOM 0 HG1 THR A 8 -8.858 -2.390 2.676 1.00 15.00 H new ATOM 0 HG21 THR A 8 -7.948 0.613 3.877 1.00 15.00 H new ATOM 0 HG22 THR A 8 -6.918 0.894 2.454 1.00 15.00 H new ATOM 0 HG23 THR A 8 -8.616 0.406 2.241 1.00 15.00 H new ATOM 108 N THR A 9 -4.685 -0.966 1.090 1.00 15.00 N ATOM 109 CA THR A 9 -3.600 -0.107 0.519 1.00 15.00 C ATOM 110 C THR A 9 -3.982 1.375 0.610 1.00 15.00 C ATOM 111 O THR A 9 -4.980 1.730 1.205 1.00 15.00 O ATOM 112 CB THR A 9 -3.440 -0.556 -0.941 1.00 15.00 C ATOM 113 OG1 THR A 9 -2.211 -0.058 -1.450 1.00 15.00 O ATOM 114 CG2 THR A 9 -4.593 -0.027 -1.797 1.00 15.00 C ATOM 0 H THR A 9 -4.360 -1.726 1.688 1.00 15.00 H new ATOM 0 HA THR A 9 -2.664 -0.215 1.068 1.00 15.00 H new ATOM 0 HB THR A 9 -3.448 -1.645 -0.977 1.00 15.00 H new ATOM 0 HG1 THR A 9 -1.675 0.305 -0.714 1.00 15.00 H new ATOM 0 HG21 THR A 9 -4.461 -0.356 -2.828 1.00 15.00 H new ATOM 0 HG22 THR A 9 -5.538 -0.410 -1.412 1.00 15.00 H new ATOM 0 HG23 THR A 9 -4.602 1.062 -1.762 1.00 15.00 H new ATOM 122 N PHE A 10 -3.192 2.242 0.036 1.00 15.00 N ATOM 123 CA PHE A 10 -3.510 3.701 0.104 1.00 15.00 C ATOM 124 C PHE A 10 -2.358 4.528 -0.476 1.00 15.00 C ATOM 125 O PHE A 10 -1.342 4.000 -0.880 1.00 15.00 O ATOM 126 CB PHE A 10 -3.667 4.007 1.595 1.00 15.00 C ATOM 127 CG PHE A 10 -2.530 3.370 2.361 1.00 15.00 C ATOM 128 CD1 PHE A 10 -1.254 3.944 2.324 1.00 15.00 C ATOM 129 CD2 PHE A 10 -2.750 2.204 3.103 1.00 15.00 C ATOM 130 CE1 PHE A 10 -0.199 3.354 3.031 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.695 1.613 3.810 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.418 2.188 3.773 1.00 15.00 C ATOM 0 H PHE A 10 -2.342 2.006 -0.476 1.00 15.00 H new ATOM 0 HA PHE A 10 -4.405 3.946 -0.468 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -3.671 5.085 1.758 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -4.622 3.626 1.957 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -1.083 4.843 1.750 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -3.734 1.760 3.131 1.00 15.00 H new ATOM 0 HE1 PHE A 10 0.785 3.799 3.004 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.866 0.714 4.384 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.396 1.732 4.316 1.00 15.00 H new ATOM 142 N LYS A 11 -2.510 5.824 -0.501 1.00 15.00 N ATOM 143 CA LYS A 11 -1.426 6.698 -1.034 1.00 15.00 C ATOM 144 C LYS A 11 -0.531 7.156 0.120 1.00 15.00 C ATOM 145 O LYS A 11 -1.008 7.527 1.174 1.00 15.00 O ATOM 146 CB LYS A 11 -2.148 7.889 -1.662 1.00 15.00 C ATOM 147 CG LYS A 11 -2.071 7.788 -3.187 1.00 15.00 C ATOM 148 CD LYS A 11 -2.732 9.017 -3.814 1.00 15.00 C ATOM 149 CE LYS A 11 -1.717 10.157 -3.896 1.00 15.00 C ATOM 150 NZ LYS A 11 -1.560 10.426 -5.353 1.00 15.00 N ATOM 0 H LYS A 11 -3.341 6.317 -0.174 1.00 15.00 H new ATOM 0 HA LYS A 11 -0.790 6.189 -1.758 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -3.189 7.907 -1.340 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -1.694 8.821 -1.326 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -1.031 7.719 -3.505 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -2.569 6.880 -3.528 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -3.104 8.775 -4.810 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -3.592 9.324 -3.219 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -2.072 11.041 -3.367 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -0.767 9.874 -3.442 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -0.877 11.198 -5.492 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -1.214 9.568 -5.829 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -2.479 10.699 -5.757 1.00 15.00 H new ATOM 164 N ASP A 12 0.762 7.123 -0.058 1.00 15.00 N ATOM 165 CA ASP A 12 1.668 7.547 1.048 1.00 15.00 C ATOM 166 C ASP A 12 2.768 8.472 0.531 1.00 15.00 C ATOM 167 O ASP A 12 3.035 9.512 1.099 1.00 15.00 O ATOM 168 CB ASP A 12 2.272 6.246 1.582 1.00 15.00 C ATOM 169 CG ASP A 12 2.920 6.505 2.944 1.00 15.00 C ATOM 170 OD1 ASP A 12 2.238 7.023 3.812 1.00 15.00 O ATOM 171 OD2 ASP A 12 4.086 6.180 3.095 1.00 15.00 O ATOM 0 H ASP A 12 1.228 6.823 -0.915 1.00 15.00 H new ATOM 0 HA ASP A 12 1.134 8.104 1.818 1.00 15.00 H new ATOM 0 HB2 ASP A 12 1.498 5.484 1.675 1.00 15.00 H new ATOM 0 HB3 ASP A 12 3.014 5.863 0.881 1.00 15.00 H new ATOM 176 N LYS A 13 3.416 8.101 -0.533 1.00 15.00 N ATOM 177 CA LYS A 13 4.506 8.961 -1.071 1.00 15.00 C ATOM 178 C LYS A 13 4.268 9.275 -2.554 1.00 15.00 C ATOM 179 O LYS A 13 3.352 9.995 -2.898 1.00 15.00 O ATOM 180 CB LYS A 13 5.781 8.141 -0.870 1.00 15.00 C ATOM 181 CG LYS A 13 5.959 7.846 0.620 1.00 15.00 C ATOM 182 CD LYS A 13 7.411 8.107 1.025 1.00 15.00 C ATOM 183 CE LYS A 13 7.920 6.941 1.874 1.00 15.00 C ATOM 184 NZ LYS A 13 9.401 6.976 1.728 1.00 15.00 N ATOM 0 H LYS A 13 3.240 7.242 -1.054 1.00 15.00 H new ATOM 0 HA LYS A 13 4.563 9.926 -0.568 1.00 15.00 H new ATOM 0 HB2 LYS A 13 5.721 7.209 -1.433 1.00 15.00 H new ATOM 0 HB3 LYS A 13 6.644 8.688 -1.250 1.00 15.00 H new ATOM 0 HG2 LYS A 13 5.289 8.473 1.208 1.00 15.00 H new ATOM 0 HG3 LYS A 13 5.693 6.810 0.830 1.00 15.00 H new ATOM 0 HD2 LYS A 13 8.032 8.223 0.137 1.00 15.00 H new ATOM 0 HD3 LYS A 13 7.481 9.038 1.587 1.00 15.00 H new ATOM 0 HE2 LYS A 13 7.623 7.053 2.917 1.00 15.00 H new ATOM 0 HE3 LYS A 13 7.511 5.992 1.527 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 9.823 6.204 2.283 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 9.654 6.860 0.726 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 9.762 7.888 2.073 1.00 15.00 H new ATOM 198 N CYS A 14 5.084 8.758 -3.437 1.00 15.00 N ATOM 199 CA CYS A 14 4.890 9.054 -4.885 1.00 15.00 C ATOM 200 C CYS A 14 4.131 7.916 -5.574 1.00 15.00 C ATOM 201 O CYS A 14 4.261 7.707 -6.764 1.00 15.00 O ATOM 202 CB CYS A 14 6.303 9.171 -5.447 1.00 15.00 C ATOM 203 SG CYS A 14 7.130 7.567 -5.319 1.00 15.00 S ATOM 0 H CYS A 14 5.871 8.147 -3.218 1.00 15.00 H new ATOM 0 HA CYS A 14 4.303 9.959 -5.045 1.00 15.00 H new ATOM 0 HB2 CYS A 14 6.268 9.493 -6.488 1.00 15.00 H new ATOM 0 HB3 CYS A 14 6.864 9.927 -4.898 1.00 15.00 H new ATOM 208 N ASN A 15 3.339 7.179 -4.844 1.00 15.00 N ATOM 209 CA ASN A 15 2.579 6.062 -5.475 1.00 15.00 C ATOM 210 C ASN A 15 1.528 5.513 -4.508 1.00 15.00 C ATOM 211 O ASN A 15 0.390 5.938 -4.507 1.00 15.00 O ATOM 212 CB ASN A 15 3.628 4.994 -5.789 1.00 15.00 C ATOM 213 CG ASN A 15 3.918 4.984 -7.289 1.00 15.00 C ATOM 214 OD1 ASN A 15 3.352 5.758 -8.037 1.00 15.00 O ATOM 215 ND2 ASN A 15 4.783 4.132 -7.764 1.00 15.00 N ATOM 0 H ASN A 15 3.185 7.301 -3.843 1.00 15.00 H new ATOM 0 HA ASN A 15 2.045 6.386 -6.368 1.00 15.00 H new ATOM 0 HB2 ASN A 15 4.544 5.195 -5.233 1.00 15.00 H new ATOM 0 HB3 ASN A 15 3.271 4.015 -5.471 1.00 15.00 H new ATOM 0 HD21 ASN A 15 4.985 4.114 -8.764 1.00 15.00 H new ATOM 0 HD22 ASN A 15 5.257 3.483 -7.136 1.00 15.00 H new ATOM 222 N THR A 16 1.898 4.566 -3.692 1.00 15.00 N ATOM 223 CA THR A 16 0.917 3.983 -2.733 1.00 15.00 C ATOM 224 C THR A 16 1.563 2.818 -1.976 1.00 15.00 C ATOM 225 O THR A 16 2.667 2.410 -2.273 1.00 15.00 O ATOM 226 CB THR A 16 -0.254 3.512 -3.616 1.00 15.00 C ATOM 227 OG1 THR A 16 -1.286 4.486 -3.582 1.00 15.00 O ATOM 228 CG2 THR A 16 -0.809 2.170 -3.121 1.00 15.00 C ATOM 0 H THR A 16 2.837 4.170 -3.647 1.00 15.00 H new ATOM 0 HA THR A 16 0.582 4.691 -1.975 1.00 15.00 H new ATOM 0 HB THR A 16 0.110 3.382 -4.635 1.00 15.00 H new ATOM 0 HG1 THR A 16 -0.992 5.291 -4.057 1.00 15.00 H new ATOM 0 HG21 THR A 16 -1.635 1.859 -3.761 1.00 15.00 H new ATOM 0 HG22 THR A 16 -0.022 1.417 -3.153 1.00 15.00 H new ATOM 0 HG23 THR A 16 -1.165 2.279 -2.097 1.00 15.00 H new ATOM 236 N CYS A 17 0.877 2.285 -1.005 1.00 15.00 N ATOM 237 CA CYS A 17 1.443 1.147 -0.228 1.00 15.00 C ATOM 238 C CYS A 17 0.357 0.099 0.030 1.00 15.00 C ATOM 239 O CYS A 17 -0.679 0.392 0.593 1.00 15.00 O ATOM 240 CB CYS A 17 1.916 1.769 1.086 1.00 15.00 C ATOM 241 SG CYS A 17 3.487 1.018 1.581 1.00 15.00 S ATOM 0 H CYS A 17 -0.053 2.588 -0.715 1.00 15.00 H new ATOM 0 HA CYS A 17 2.253 0.642 -0.754 1.00 15.00 H new ATOM 0 HB2 CYS A 17 2.037 2.846 0.968 1.00 15.00 H new ATOM 0 HB3 CYS A 17 1.167 1.616 1.863 1.00 15.00 H new ATOM 246 N ARG A 18 0.585 -1.119 -0.377 1.00 15.00 N ATOM 247 CA ARG A 18 -0.436 -2.182 -0.155 1.00 15.00 C ATOM 248 C ARG A 18 -0.374 -2.679 1.292 1.00 15.00 C ATOM 249 O ARG A 18 0.655 -3.118 1.765 1.00 15.00 O ATOM 250 CB ARG A 18 -0.059 -3.301 -1.128 1.00 15.00 C ATOM 251 CG ARG A 18 -0.737 -4.608 -0.706 1.00 15.00 C ATOM 252 CD ARG A 18 -2.257 -4.447 -0.777 1.00 15.00 C ATOM 253 NE ARG A 18 -2.805 -5.725 -0.239 1.00 15.00 N ATOM 254 CZ ARG A 18 -2.765 -6.809 -0.965 1.00 15.00 C ATOM 255 NH1 ARG A 18 -3.221 -6.791 -2.187 1.00 15.00 N ATOM 256 NH2 ARG A 18 -2.273 -7.912 -0.470 1.00 15.00 N ATOM 0 H ARG A 18 1.434 -1.424 -0.853 1.00 15.00 H new ATOM 0 HA ARG A 18 -1.452 -1.824 -0.322 1.00 15.00 H new ATOM 0 HB2 ARG A 18 -0.364 -3.033 -2.140 1.00 15.00 H new ATOM 0 HB3 ARG A 18 1.023 -3.431 -1.145 1.00 15.00 H new ATOM 0 HG2 ARG A 18 -0.417 -5.422 -1.357 1.00 15.00 H new ATOM 0 HG3 ARG A 18 -0.437 -4.874 0.308 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -2.592 -3.594 -0.186 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -2.588 -4.275 -1.801 1.00 15.00 H new ATOM 0 HE ARG A 18 -3.211 -5.752 0.696 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -3.608 -5.930 -2.574 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -3.190 -7.637 -2.755 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -1.919 -7.928 0.486 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -2.243 -8.758 -1.039 1.00 15.00 H new ATOM 270 N CYS A 19 -1.471 -2.614 1.998 1.00 15.00 N ATOM 271 CA CYS A 19 -1.473 -3.086 3.413 1.00 15.00 C ATOM 272 C CYS A 19 -1.453 -4.618 3.455 1.00 15.00 C ATOM 273 O CYS A 19 -2.391 -5.272 3.046 1.00 15.00 O ATOM 274 CB CYS A 19 -2.773 -2.546 4.010 1.00 15.00 C ATOM 275 SG CYS A 19 -2.633 -2.503 5.815 1.00 15.00 S ATOM 0 H CYS A 19 -2.363 -2.256 1.657 1.00 15.00 H new ATOM 0 HA CYS A 19 -0.600 -2.741 3.967 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -2.975 -1.546 3.626 1.00 15.00 H new ATOM 0 HB3 CYS A 19 -3.612 -3.176 3.714 1.00 15.00 H new ATOM 280 N GLY A 20 -0.388 -5.193 3.943 1.00 15.00 N ATOM 281 CA GLY A 20 -0.302 -6.681 4.005 1.00 15.00 C ATOM 282 C GLY A 20 -1.524 -7.242 4.735 1.00 15.00 C ATOM 283 O GLY A 20 -2.437 -6.522 5.086 1.00 15.00 O ATOM 0 H GLY A 20 0.428 -4.697 4.302 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -0.248 -7.093 2.997 1.00 15.00 H new ATOM 0 HA3 GLY A 20 0.610 -6.980 4.521 1.00 15.00 H new ATOM 287 N SER A 21 -1.545 -8.527 4.964 1.00 15.00 N ATOM 288 CA SER A 21 -2.706 -9.142 5.670 1.00 15.00 C ATOM 289 C SER A 21 -2.577 -8.939 7.181 1.00 15.00 C ATOM 290 O SER A 21 -3.486 -9.225 7.935 1.00 15.00 O ATOM 291 CB SER A 21 -2.629 -10.628 5.324 1.00 15.00 C ATOM 292 OG SER A 21 -3.939 -11.119 5.075 1.00 15.00 O ATOM 0 H SER A 21 -0.808 -9.178 4.693 1.00 15.00 H new ATOM 0 HA SER A 21 -3.655 -8.697 5.371 1.00 15.00 H new ATOM 0 HB2 SER A 21 -1.999 -10.777 4.447 1.00 15.00 H new ATOM 0 HB3 SER A 21 -2.170 -11.181 6.144 1.00 15.00 H new ATOM 0 HG SER A 21 -3.894 -12.072 4.851 1.00 15.00 H new ATOM 298 N ASP A 22 -1.455 -8.448 7.630 1.00 15.00 N ATOM 299 CA ASP A 22 -1.271 -8.228 9.093 1.00 15.00 C ATOM 300 C ASP A 22 -1.452 -6.746 9.430 1.00 15.00 C ATOM 301 O ASP A 22 -1.257 -6.325 10.554 1.00 15.00 O ATOM 302 CB ASP A 22 0.163 -8.674 9.382 1.00 15.00 C ATOM 303 CG ASP A 22 0.162 -10.144 9.803 1.00 15.00 C ATOM 304 OD1 ASP A 22 0.154 -10.992 8.926 1.00 15.00 O ATOM 305 OD2 ASP A 22 0.166 -10.397 10.996 1.00 15.00 O ATOM 0 H ASP A 22 -0.658 -8.190 7.048 1.00 15.00 H new ATOM 0 HA ASP A 22 -1.997 -8.780 9.690 1.00 15.00 H new ATOM 0 HB2 ASP A 22 0.783 -8.538 8.496 1.00 15.00 H new ATOM 0 HB3 ASP A 22 0.595 -8.058 10.171 1.00 15.00 H new ATOM 310 N GLY A 23 -1.828 -5.951 8.466 1.00 15.00 N ATOM 311 CA GLY A 23 -2.025 -4.499 8.732 1.00 15.00 C ATOM 312 C GLY A 23 -0.666 -3.819 8.916 1.00 15.00 C ATOM 313 O GLY A 23 -0.316 -2.906 8.196 1.00 15.00 O ATOM 0 H GLY A 23 -2.007 -6.245 7.506 1.00 15.00 H new ATOM 0 HA2 GLY A 23 -2.564 -4.038 7.905 1.00 15.00 H new ATOM 0 HA3 GLY A 23 -2.635 -4.363 9.625 1.00 15.00 H new ATOM 317 N LYS A 24 0.102 -4.255 9.877 1.00 15.00 N ATOM 318 CA LYS A 24 1.438 -3.631 10.108 1.00 15.00 C ATOM 319 C LYS A 24 2.460 -4.180 9.111 1.00 15.00 C ATOM 320 O LYS A 24 3.507 -4.669 9.484 1.00 15.00 O ATOM 321 CB LYS A 24 1.814 -4.021 11.537 1.00 15.00 C ATOM 322 CG LYS A 24 0.998 -3.184 12.523 1.00 15.00 C ATOM 323 CD LYS A 24 0.311 -4.107 13.531 1.00 15.00 C ATOM 324 CE LYS A 24 1.369 -4.824 14.374 1.00 15.00 C ATOM 325 NZ LYS A 24 0.783 -6.163 14.662 1.00 15.00 N ATOM 0 H LYS A 24 -0.137 -5.016 10.513 1.00 15.00 H new ATOM 0 HA LYS A 24 1.418 -2.550 9.973 1.00 15.00 H new ATOM 0 HB2 LYS A 24 1.623 -5.082 11.698 1.00 15.00 H new ATOM 0 HB3 LYS A 24 2.880 -3.860 11.701 1.00 15.00 H new ATOM 0 HG2 LYS A 24 1.648 -2.480 13.043 1.00 15.00 H new ATOM 0 HG3 LYS A 24 0.254 -2.595 11.987 1.00 15.00 H new ATOM 0 HD2 LYS A 24 -0.352 -3.529 14.175 1.00 15.00 H new ATOM 0 HD3 LYS A 24 -0.308 -4.836 13.009 1.00 15.00 H new ATOM 0 HE2 LYS A 24 2.312 -4.913 13.834 1.00 15.00 H new ATOM 0 HE3 LYS A 24 1.579 -4.278 15.294 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 1.449 -6.717 15.237 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 -0.110 -6.047 15.182 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 0.600 -6.662 13.768 1.00 15.00 H new ATOM 339 N SER A 25 2.161 -4.099 7.845 1.00 15.00 N ATOM 340 CA SER A 25 3.108 -4.609 6.815 1.00 15.00 C ATOM 341 C SER A 25 2.710 -4.074 5.441 1.00 15.00 C ATOM 342 O SER A 25 1.782 -4.555 4.823 1.00 15.00 O ATOM 343 CB SER A 25 2.967 -6.129 6.864 1.00 15.00 C ATOM 344 OG SER A 25 3.573 -6.619 8.053 1.00 15.00 O ATOM 0 H SER A 25 1.297 -3.700 7.478 1.00 15.00 H new ATOM 0 HA SER A 25 4.136 -4.295 6.998 1.00 15.00 H new ATOM 0 HB2 SER A 25 1.914 -6.409 6.837 1.00 15.00 H new ATOM 0 HB3 SER A 25 3.439 -6.578 5.990 1.00 15.00 H new ATOM 0 HG SER A 25 4.061 -5.893 8.495 1.00 15.00 H new ATOM 350 N ALA A 26 3.399 -3.079 4.955 1.00 15.00 N ATOM 351 CA ALA A 26 3.050 -2.517 3.624 1.00 15.00 C ATOM 352 C ALA A 26 4.140 -2.861 2.608 1.00 15.00 C ATOM 353 O ALA A 26 5.225 -3.277 2.963 1.00 15.00 O ATOM 354 CB ALA A 26 2.967 -1.005 3.844 1.00 15.00 C ATOM 0 H ALA A 26 4.188 -2.632 5.423 1.00 15.00 H new ATOM 0 HA ALA A 26 2.116 -2.920 3.232 1.00 15.00 H new ATOM 0 HB1 ALA A 26 2.712 -0.514 2.905 1.00 15.00 H new ATOM 0 HB2 ALA A 26 2.200 -0.787 4.587 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.930 -0.635 4.197 1.00 15.00 H new ATOM 360 N ALA A 27 3.858 -2.694 1.347 1.00 15.00 N ATOM 361 CA ALA A 27 4.877 -3.015 0.307 1.00 15.00 C ATOM 362 C ALA A 27 5.377 -1.733 -0.349 1.00 15.00 C ATOM 363 O ALA A 27 6.558 -1.546 -0.566 1.00 15.00 O ATOM 364 CB ALA A 27 4.133 -3.865 -0.718 1.00 15.00 C ATOM 0 H ALA A 27 2.967 -2.349 0.990 1.00 15.00 H new ATOM 0 HA ALA A 27 5.744 -3.528 0.723 1.00 15.00 H new ATOM 0 HB1 ALA A 27 4.814 -4.145 -1.521 1.00 15.00 H new ATOM 0 HB2 ALA A 27 3.751 -4.765 -0.236 1.00 15.00 H new ATOM 0 HB3 ALA A 27 3.302 -3.293 -1.130 1.00 15.00 H new ATOM 370 N CYS A 28 4.473 -0.857 -0.669 1.00 15.00 N ATOM 371 CA CYS A 28 4.857 0.422 -1.319 1.00 15.00 C ATOM 372 C CYS A 28 5.538 0.161 -2.665 1.00 15.00 C ATOM 373 O CYS A 28 6.683 -0.241 -2.726 1.00 15.00 O ATOM 374 CB CYS A 28 5.819 1.101 -0.343 1.00 15.00 C ATOM 375 SG CYS A 28 4.890 2.207 0.746 1.00 15.00 S ATOM 0 H CYS A 28 3.473 -0.973 -0.506 1.00 15.00 H new ATOM 0 HA CYS A 28 3.989 1.048 -1.528 1.00 15.00 H new ATOM 0 HB2 CYS A 28 6.346 0.351 0.246 1.00 15.00 H new ATOM 0 HB3 CYS A 28 6.574 1.663 -0.892 1.00 15.00 H new ATOM 380 N THR A 29 4.842 0.394 -3.745 1.00 15.00 N ATOM 381 CA THR A 29 5.448 0.166 -5.089 1.00 15.00 C ATOM 382 C THR A 29 6.385 1.322 -5.445 1.00 15.00 C ATOM 383 O THR A 29 6.098 2.123 -6.313 1.00 15.00 O ATOM 384 CB THR A 29 4.262 0.122 -6.055 1.00 15.00 C ATOM 385 OG1 THR A 29 4.732 -0.159 -7.367 1.00 15.00 O ATOM 386 CG2 THR A 29 3.545 1.472 -6.042 1.00 15.00 C ATOM 0 H THR A 29 3.880 0.732 -3.755 1.00 15.00 H new ATOM 0 HA THR A 29 6.040 -0.749 -5.127 1.00 15.00 H new ATOM 0 HB THR A 29 3.567 -0.658 -5.746 1.00 15.00 H new ATOM 0 HG1 THR A 29 4.210 -0.895 -7.751 1.00 15.00 H new ATOM 0 HG21 THR A 29 2.700 1.442 -6.730 1.00 15.00 H new ATOM 0 HG22 THR A 29 3.186 1.683 -5.035 1.00 15.00 H new ATOM 0 HG23 THR A 29 4.237 2.255 -6.352 1.00 15.00 H new ATOM 394 N LEU A 30 7.501 1.419 -4.777 1.00 15.00 N ATOM 395 CA LEU A 30 8.454 2.527 -5.070 1.00 15.00 C ATOM 396 C LEU A 30 8.982 2.415 -6.503 1.00 15.00 C ATOM 397 O LEU A 30 9.228 1.337 -7.004 1.00 15.00 O ATOM 398 CB LEU A 30 9.590 2.347 -4.064 1.00 15.00 C ATOM 399 CG LEU A 30 9.003 2.157 -2.666 1.00 15.00 C ATOM 400 CD1 LEU A 30 9.434 0.797 -2.112 1.00 15.00 C ATOM 401 CD2 LEU A 30 9.513 3.267 -1.745 1.00 15.00 C ATOM 0 H LEU A 30 7.795 0.778 -4.040 1.00 15.00 H new ATOM 0 HA LEU A 30 7.983 3.507 -4.985 1.00 15.00 H new ATOM 0 HB2 LEU A 30 10.198 1.484 -4.336 1.00 15.00 H new ATOM 0 HB3 LEU A 30 10.246 3.217 -4.080 1.00 15.00 H new ATOM 0 HG LEU A 30 7.915 2.199 -2.720 1.00 15.00 H new ATOM 0 HD11 LEU A 30 9.015 0.661 -1.115 1.00 15.00 H new ATOM 0 HD12 LEU A 30 9.072 0.006 -2.768 1.00 15.00 H new ATOM 0 HD13 LEU A 30 10.522 0.754 -2.058 1.00 15.00 H new ATOM 0 HD21 LEU A 30 9.095 3.133 -0.747 1.00 15.00 H new ATOM 0 HD22 LEU A 30 10.601 3.224 -1.691 1.00 15.00 H new ATOM 0 HD23 LEU A 30 9.207 4.236 -2.139 1.00 15.00 H new ATOM 413 N LYS A 31 9.157 3.526 -7.162 1.00 15.00 N ATOM 414 CA LYS A 31 9.669 3.496 -8.561 1.00 15.00 C ATOM 415 C LYS A 31 10.559 4.714 -8.818 1.00 15.00 C ATOM 416 O LYS A 31 11.600 4.616 -9.439 1.00 15.00 O ATOM 417 CB LYS A 31 8.421 3.545 -9.442 1.00 15.00 C ATOM 418 CG LYS A 31 8.537 2.493 -10.545 1.00 15.00 C ATOM 419 CD LYS A 31 8.273 1.107 -9.955 1.00 15.00 C ATOM 420 CE LYS A 31 6.915 1.105 -9.248 1.00 15.00 C ATOM 421 NZ LYS A 31 6.308 -0.215 -9.580 1.00 15.00 N ATOM 0 H LYS A 31 8.967 4.457 -6.791 1.00 15.00 H new ATOM 0 HA LYS A 31 10.272 2.611 -8.764 1.00 15.00 H new ATOM 0 HB2 LYS A 31 7.531 3.361 -8.841 1.00 15.00 H new ATOM 0 HB3 LYS A 31 8.310 4.537 -9.880 1.00 15.00 H new ATOM 0 HG2 LYS A 31 7.822 2.704 -11.340 1.00 15.00 H new ATOM 0 HG3 LYS A 31 9.531 2.527 -10.992 1.00 15.00 H new ATOM 0 HD2 LYS A 31 8.285 0.355 -10.744 1.00 15.00 H new ATOM 0 HD3 LYS A 31 9.062 0.843 -9.251 1.00 15.00 H new ATOM 0 HE2 LYS A 31 7.031 1.226 -8.171 1.00 15.00 H new ATOM 0 HE3 LYS A 31 6.288 1.926 -9.596 1.00 15.00 H new ATOM 0 HZ1 LYS A 31 5.623 -0.478 -8.842 1.00 15.00 H new ATOM 0 HZ2 LYS A 31 5.822 -0.153 -10.497 1.00 15.00 H new ATOM 0 HZ3 LYS A 31 7.055 -0.937 -9.632 1.00 15.00 H new ATOM 435 N ALA A 32 10.159 5.862 -8.343 1.00 15.00 N ATOM 436 CA ALA A 32 10.981 7.088 -8.556 1.00 15.00 C ATOM 437 C ALA A 32 10.913 7.989 -7.323 1.00 15.00 C ATOM 438 O ALA A 32 11.916 8.320 -6.724 1.00 15.00 O ATOM 439 CB ALA A 32 10.354 7.782 -9.766 1.00 15.00 C ATOM 0 H ALA A 32 9.297 6.004 -7.816 1.00 15.00 H new ATOM 0 HA ALA A 32 12.033 6.857 -8.722 1.00 15.00 H new ATOM 0 HB1 ALA A 32 10.905 8.696 -9.987 1.00 15.00 H new ATOM 0 HB2 ALA A 32 10.394 7.117 -10.628 1.00 15.00 H new ATOM 0 HB3 ALA A 32 9.315 8.028 -9.546 1.00 15.00 H new ATOM 445 N CYS A 33 9.733 8.388 -6.943 1.00 15.00 N ATOM 446 CA CYS A 33 9.586 9.269 -5.749 1.00 15.00 C ATOM 447 C CYS A 33 10.549 10.456 -5.844 1.00 15.00 C ATOM 448 O CYS A 33 11.715 10.339 -5.526 1.00 15.00 O ATOM 449 CB CYS A 33 9.934 8.386 -4.552 1.00 15.00 C ATOM 450 SG CYS A 33 8.410 7.798 -3.774 1.00 15.00 S ATOM 0 H CYS A 33 8.860 8.142 -7.409 1.00 15.00 H new ATOM 0 HA CYS A 33 8.581 9.683 -5.666 1.00 15.00 H new ATOM 0 HB2 CYS A 33 10.540 7.540 -4.875 1.00 15.00 H new ATOM 0 HB3 CYS A 33 10.529 8.948 -3.832 1.00 15.00 H new ATOM 455 N PRO A 34 10.017 11.563 -6.281 1.00 15.00 N ATOM 456 CA PRO A 34 10.829 12.795 -6.424 1.00 15.00 C ATOM 457 C PRO A 34 11.110 13.406 -5.048 1.00 15.00 C ATOM 458 O PRO A 34 11.818 14.386 -4.927 1.00 15.00 O ATOM 459 CB PRO A 34 9.938 13.714 -7.255 1.00 15.00 C ATOM 460 CG PRO A 34 8.543 13.240 -6.998 1.00 15.00 C ATOM 461 CD PRO A 34 8.621 11.769 -6.679 1.00 15.00 C ATOM 0 HA PRO A 34 11.801 12.621 -6.886 1.00 15.00 H new ATOM 0 HB2 PRO A 34 10.061 14.756 -6.959 1.00 15.00 H new ATOM 0 HB3 PRO A 34 10.187 13.652 -8.314 1.00 15.00 H new ATOM 0 HG2 PRO A 34 8.097 13.790 -6.169 1.00 15.00 H new ATOM 0 HG3 PRO A 34 7.912 13.411 -7.870 1.00 15.00 H new ATOM 0 HD2 PRO A 34 7.934 11.498 -5.877 1.00 15.00 H new ATOM 0 HD3 PRO A 34 8.359 11.159 -7.544 1.00 15.00 H new