USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ -173:sc= -0.753 (180deg=-0.823) USER MOD Single : A 2 SER OG : rot 150:sc= 0.675 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 63:sc= 0.483 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.38 K(o=-0.38,f=-1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0.164 X(o=0.16,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.886 0.231 -0.358 1.00 1.00 N ATOM 2 CA VAL A 1 1.776 0.102 -1.554 1.00 1.00 C ATOM 3 C VAL A 1 3.242 0.240 -1.124 1.00 1.00 C ATOM 4 O VAL A 1 3.563 0.981 -0.213 1.00 1.00 O ATOM 5 CB VAL A 1 1.441 1.191 -2.588 1.00 1.00 C ATOM 6 CG1 VAL A 1 -0.034 1.115 -2.971 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.746 2.578 -2.011 1.00 1.00 C ATOM 0 H1 VAL A 1 -0.095 0.020 -0.631 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.193 -0.438 0.377 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.941 1.201 0.013 1.00 1.00 H new ATOM 0 HA VAL A 1 1.617 -0.877 -2.006 1.00 1.00 H new ATOM 0 HB VAL A 1 2.053 1.027 -3.475 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.260 1.890 -3.703 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.248 0.136 -3.400 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.649 1.264 -2.083 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.505 3.341 -2.751 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.146 2.739 -1.115 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.804 2.641 -1.756 1.00 1.00 H new ATOM 19 N SER A 2 4.132 -0.461 -1.782 1.00 1.00 N ATOM 20 CA SER A 2 5.577 -0.377 -1.425 1.00 1.00 C ATOM 21 C SER A 2 6.192 0.868 -2.053 1.00 1.00 C ATOM 22 O SER A 2 5.900 1.218 -3.181 1.00 1.00 O ATOM 23 CB SER A 2 6.322 -1.615 -1.946 1.00 1.00 C ATOM 24 OG SER A 2 7.691 -1.284 -2.202 1.00 1.00 O ATOM 0 H SER A 2 3.916 -1.090 -2.555 1.00 1.00 H new ATOM 0 HA SER A 2 5.665 -0.327 -0.340 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.264 -2.421 -1.214 1.00 1.00 H new ATOM 0 HB3 SER A 2 5.849 -1.978 -2.858 1.00 1.00 H new ATOM 0 HG SER A 2 8.251 -2.076 -2.063 1.00 1.00 H new ATOM 30 N CYS A 3 7.075 1.514 -1.335 1.00 1.00 N ATOM 31 CA CYS A 3 7.755 2.711 -1.881 1.00 1.00 C ATOM 32 C CYS A 3 9.198 2.326 -2.242 1.00 1.00 C ATOM 33 O CYS A 3 10.107 3.137 -2.189 1.00 1.00 O ATOM 34 CB CYS A 3 7.745 3.838 -0.842 1.00 1.00 C ATOM 35 SG CYS A 3 6.050 4.122 -0.267 1.00 1.00 S ATOM 0 H CYS A 3 7.351 1.256 -0.388 1.00 1.00 H new ATOM 0 HA CYS A 3 7.236 3.066 -2.771 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.386 3.576 -0.000 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.149 4.751 -1.278 1.00 1.00 H new ATOM 40 N GLU A 4 9.401 1.079 -2.618 1.00 1.00 N ATOM 41 CA GLU A 4 10.758 0.605 -2.990 1.00 1.00 C ATOM 42 C GLU A 4 10.683 -0.127 -4.331 1.00 1.00 C ATOM 43 O GLU A 4 11.328 0.246 -5.294 1.00 1.00 O ATOM 44 CB GLU A 4 11.280 -0.325 -1.898 1.00 1.00 C ATOM 45 CG GLU A 4 12.675 -0.824 -2.271 1.00 1.00 C ATOM 46 CD GLU A 4 13.731 0.161 -1.770 1.00 1.00 C ATOM 47 OE1 GLU A 4 13.952 1.155 -2.445 1.00 1.00 O ATOM 48 OE2 GLU A 4 14.306 -0.087 -0.725 1.00 1.00 O ATOM 0 H GLU A 4 8.670 0.371 -2.680 1.00 1.00 H new ATOM 0 HA GLU A 4 11.440 1.449 -3.088 1.00 1.00 H new ATOM 0 HB2 GLU A 4 11.314 0.201 -0.944 1.00 1.00 H new ATOM 0 HB3 GLU A 4 10.603 -1.170 -1.772 1.00 1.00 H new ATOM 0 HG2 GLU A 4 12.847 -1.808 -1.835 1.00 1.00 H new ATOM 0 HG3 GLU A 4 12.754 -0.936 -3.352 1.00 1.00 H new ATOM 55 N ASP A 5 9.893 -1.175 -4.403 1.00 1.00 N ATOM 56 CA ASP A 5 9.760 -1.943 -5.681 1.00 1.00 C ATOM 57 C ASP A 5 8.986 -1.111 -6.713 1.00 1.00 C ATOM 58 O ASP A 5 9.288 -1.145 -7.891 1.00 1.00 O ATOM 59 CB ASP A 5 9.009 -3.253 -5.416 1.00 1.00 C ATOM 60 CG ASP A 5 9.219 -4.216 -6.590 1.00 1.00 C ATOM 61 OD1 ASP A 5 10.181 -4.967 -6.552 1.00 1.00 O ATOM 62 OD2 ASP A 5 8.414 -4.187 -7.507 1.00 1.00 O ATOM 0 H ASP A 5 9.334 -1.531 -3.628 1.00 1.00 H new ATOM 0 HA ASP A 5 10.754 -2.163 -6.070 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.366 -3.708 -4.492 1.00 1.00 H new ATOM 0 HB3 ASP A 5 7.946 -3.053 -5.283 1.00 1.00 H new ATOM 67 N CYS A 6 7.992 -0.366 -6.277 1.00 1.00 N ATOM 68 CA CYS A 6 7.193 0.468 -7.225 1.00 1.00 C ATOM 69 C CYS A 6 8.107 1.469 -7.959 1.00 1.00 C ATOM 70 O CYS A 6 8.080 1.527 -9.175 1.00 1.00 O ATOM 71 CB CYS A 6 6.097 1.221 -6.460 1.00 1.00 C ATOM 72 SG CYS A 6 5.317 2.427 -7.558 1.00 1.00 S ATOM 0 H CYS A 6 7.703 -0.303 -5.301 1.00 1.00 H new ATOM 0 HA CYS A 6 6.729 -0.186 -7.963 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.352 0.519 -6.085 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.524 1.725 -5.593 1.00 1.00 H new ATOM 77 N PRO A 7 8.900 2.224 -7.211 1.00 1.00 N ATOM 78 CA PRO A 7 9.828 3.213 -7.799 1.00 1.00 C ATOM 79 C PRO A 7 11.005 2.516 -8.499 1.00 1.00 C ATOM 80 O PRO A 7 11.459 2.969 -9.534 1.00 1.00 O ATOM 81 CB PRO A 7 10.294 4.044 -6.597 1.00 1.00 C ATOM 82 CG PRO A 7 10.050 3.169 -5.348 1.00 1.00 C ATOM 83 CD PRO A 7 8.953 2.163 -5.731 1.00 1.00 C ATOM 0 HA PRO A 7 9.360 3.828 -8.568 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.348 4.305 -6.689 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.738 4.979 -6.532 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.963 2.653 -5.051 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.738 3.780 -4.501 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.195 1.159 -5.383 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.994 2.432 -5.287 1.00 1.00 H new ATOM 91 N GLU A 8 11.493 1.415 -7.961 1.00 1.00 N ATOM 92 CA GLU A 8 12.627 0.701 -8.631 1.00 1.00 C ATOM 93 C GLU A 8 12.159 0.194 -9.994 1.00 1.00 C ATOM 94 O GLU A 8 12.818 0.390 -11.004 1.00 1.00 O ATOM 95 CB GLU A 8 13.092 -0.474 -7.772 1.00 1.00 C ATOM 96 CG GLU A 8 14.482 -0.175 -7.199 1.00 1.00 C ATOM 97 CD GLU A 8 14.353 0.253 -5.734 1.00 1.00 C ATOM 98 OE1 GLU A 8 14.043 1.411 -5.505 1.00 1.00 O ATOM 99 OE2 GLU A 8 14.571 -0.572 -4.869 1.00 1.00 O ATOM 0 H GLU A 8 11.157 0.988 -7.098 1.00 1.00 H new ATOM 0 HA GLU A 8 13.463 1.389 -8.760 1.00 1.00 H new ATOM 0 HB2 GLU A 8 12.384 -0.648 -6.962 1.00 1.00 H new ATOM 0 HB3 GLU A 8 13.122 -1.385 -8.370 1.00 1.00 H new ATOM 0 HG2 GLU A 8 15.116 -1.059 -7.276 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.963 0.614 -7.778 1.00 1.00 H new ATOM 106 N HIS A 9 11.008 -0.415 -10.027 1.00 1.00 N ATOM 107 CA HIS A 9 10.458 -0.912 -11.319 1.00 1.00 C ATOM 108 C HIS A 9 10.134 0.281 -12.211 1.00 1.00 C ATOM 109 O HIS A 9 10.165 0.185 -13.424 1.00 1.00 O ATOM 110 CB HIS A 9 9.192 -1.739 -11.067 1.00 1.00 C ATOM 111 CG HIS A 9 8.893 -2.584 -12.278 1.00 1.00 C ATOM 112 ND1 HIS A 9 9.585 -3.750 -12.554 1.00 1.00 N ATOM 113 CD2 HIS A 9 7.983 -2.436 -13.295 1.00 1.00 C ATOM 114 CE1 HIS A 9 9.084 -4.259 -13.696 1.00 1.00 C ATOM 115 NE2 HIS A 9 8.105 -3.496 -14.187 1.00 1.00 N ATOM 0 H HIS A 9 10.421 -0.591 -9.211 1.00 1.00 H new ATOM 0 HA HIS A 9 11.195 -1.547 -11.811 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.328 -2.374 -10.192 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.351 -1.080 -10.854 1.00 1.00 H new ATOM 0 HD2 HIS A 9 7.280 -1.621 -13.388 1.00 1.00 H new ATOM 0 HE1 HIS A 9 9.431 -5.172 -14.157 1.00 1.00 H new ATOM 0 HE2 HIS A 9 7.562 -3.656 -15.036 1.00 1.00 H new ATOM 123 N CYS A 10 9.861 1.416 -11.614 1.00 1.00 N ATOM 124 CA CYS A 10 9.579 2.639 -12.416 1.00 1.00 C ATOM 125 C CYS A 10 10.911 3.152 -12.978 1.00 1.00 C ATOM 126 O CYS A 10 10.961 3.721 -14.051 1.00 1.00 O ATOM 127 CB CYS A 10 8.945 3.711 -11.520 1.00 1.00 C ATOM 128 SG CYS A 10 7.429 4.325 -12.293 1.00 1.00 S ATOM 0 H CYS A 10 9.822 1.544 -10.603 1.00 1.00 H new ATOM 0 HA CYS A 10 8.888 2.412 -13.227 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.722 3.294 -10.538 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.645 4.532 -11.366 1.00 1.00 H new ATOM 133 N SER A 11 11.995 2.921 -12.263 1.00 1.00 N ATOM 134 CA SER A 11 13.338 3.365 -12.750 1.00 1.00 C ATOM 135 C SER A 11 13.690 2.591 -14.025 1.00 1.00 C ATOM 136 O SER A 11 14.405 3.085 -14.878 1.00 1.00 O ATOM 137 CB SER A 11 14.395 3.090 -11.677 1.00 1.00 C ATOM 138 OG SER A 11 14.126 3.895 -10.534 1.00 1.00 O ATOM 0 H SER A 11 12.001 2.443 -11.362 1.00 1.00 H new ATOM 0 HA SER A 11 13.314 4.434 -12.962 1.00 1.00 H new ATOM 0 HB2 SER A 11 14.386 2.035 -11.403 1.00 1.00 H new ATOM 0 HB3 SER A 11 15.390 3.310 -12.065 1.00 1.00 H new ATOM 0 HG SER A 11 13.258 3.644 -10.154 1.00 1.00 H new ATOM 144 N THR A 12 13.178 1.381 -14.152 1.00 1.00 N ATOM 145 CA THR A 12 13.444 0.537 -15.362 1.00 1.00 C ATOM 146 C THR A 12 13.346 1.389 -16.641 1.00 1.00 C ATOM 147 O THR A 12 14.166 1.269 -17.532 1.00 1.00 O ATOM 148 CB THR A 12 12.399 -0.576 -15.426 1.00 1.00 C ATOM 149 OG1 THR A 12 12.456 -1.353 -14.233 1.00 1.00 O ATOM 150 CG2 THR A 12 12.670 -1.476 -16.634 1.00 1.00 C ATOM 0 H THR A 12 12.578 0.940 -13.454 1.00 1.00 H new ATOM 0 HA THR A 12 14.447 0.116 -15.291 1.00 1.00 H new ATOM 0 HB THR A 12 11.409 -0.131 -15.525 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.784 -2.065 -14.274 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.921 -2.267 -16.673 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.620 -0.884 -17.548 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.662 -1.919 -16.542 1.00 1.00 H new ATOM 158 N GLN A 13 12.350 2.244 -16.730 1.00 1.00 N ATOM 159 CA GLN A 13 12.193 3.103 -17.942 1.00 1.00 C ATOM 160 C GLN A 13 12.191 4.586 -17.524 1.00 1.00 C ATOM 161 O GLN A 13 11.357 5.361 -17.963 1.00 1.00 O ATOM 162 CB GLN A 13 10.878 2.746 -18.655 1.00 1.00 C ATOM 163 CG GLN A 13 9.685 2.953 -17.711 1.00 1.00 C ATOM 164 CD GLN A 13 9.354 1.637 -16.999 1.00 1.00 C ATOM 165 OE1 GLN A 13 9.524 1.522 -15.803 1.00 1.00 O ATOM 166 NE2 GLN A 13 8.876 0.634 -17.688 1.00 1.00 N ATOM 0 H GLN A 13 11.640 2.381 -16.011 1.00 1.00 H new ATOM 0 HA GLN A 13 13.024 2.931 -18.626 1.00 1.00 H new ATOM 0 HB2 GLN A 13 10.759 3.366 -19.544 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.909 1.710 -18.991 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.919 3.725 -16.978 1.00 1.00 H new ATOM 0 HG3 GLN A 13 8.819 3.300 -18.275 1.00 1.00 H new ATOM 0 HE21 GLN A 13 8.732 0.728 -18.693 1.00 1.00 H new ATOM 0 HE22 GLN A 13 8.647 -0.243 -17.220 1.00 1.00 H new ATOM 175 N LYS A 14 13.121 4.965 -16.668 1.00 1.00 N ATOM 176 CA LYS A 14 13.218 6.387 -16.175 1.00 1.00 C ATOM 177 C LYS A 14 11.824 6.928 -15.796 1.00 1.00 C ATOM 178 O LYS A 14 11.541 8.104 -15.937 1.00 1.00 O ATOM 179 CB LYS A 14 13.884 7.276 -17.245 1.00 1.00 C ATOM 180 CG LYS A 14 12.963 7.454 -18.462 1.00 1.00 C ATOM 181 CD LYS A 14 13.410 8.679 -19.268 1.00 1.00 C ATOM 182 CE LYS A 14 14.377 8.245 -20.373 1.00 1.00 C ATOM 183 NZ LYS A 14 15.780 8.509 -19.944 1.00 1.00 N ATOM 0 H LYS A 14 13.828 4.339 -16.284 1.00 1.00 H new ATOM 0 HA LYS A 14 13.838 6.405 -15.279 1.00 1.00 H new ATOM 0 HB2 LYS A 14 14.121 8.250 -16.818 1.00 1.00 H new ATOM 0 HB3 LYS A 14 14.827 6.828 -17.560 1.00 1.00 H new ATOM 0 HG2 LYS A 14 12.994 6.562 -19.088 1.00 1.00 H new ATOM 0 HG3 LYS A 14 11.931 7.578 -18.135 1.00 1.00 H new ATOM 0 HD2 LYS A 14 12.543 9.175 -19.704 1.00 1.00 H new ATOM 0 HD3 LYS A 14 13.894 9.402 -18.611 1.00 1.00 H new ATOM 0 HE2 LYS A 14 14.246 7.185 -20.589 1.00 1.00 H new ATOM 0 HE3 LYS A 14 14.160 8.787 -21.293 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 16.434 8.213 -20.696 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 15.901 9.525 -19.759 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 15.985 7.973 -19.077 1.00 1.00 H new ATOM 197 N ALA A 15 10.963 6.070 -15.304 1.00 1.00 N ATOM 198 CA ALA A 15 9.593 6.504 -14.901 1.00 1.00 C ATOM 199 C ALA A 15 9.621 6.998 -13.449 1.00 1.00 C ATOM 200 O ALA A 15 10.303 6.442 -12.606 1.00 1.00 O ATOM 201 CB ALA A 15 8.628 5.321 -15.029 1.00 1.00 C ATOM 0 H ALA A 15 11.155 5.078 -15.164 1.00 1.00 H new ATOM 0 HA ALA A 15 9.258 7.314 -15.549 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.626 5.635 -14.735 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.611 4.975 -16.063 1.00 1.00 H new ATOM 0 HB3 ALA A 15 8.959 4.510 -14.380 1.00 1.00 H new ATOM 207 N GLN A 16 8.891 8.049 -13.154 1.00 1.00 N ATOM 208 CA GLN A 16 8.874 8.600 -11.763 1.00 1.00 C ATOM 209 C GLN A 16 7.708 7.994 -10.973 1.00 1.00 C ATOM 210 O GLN A 16 6.553 8.134 -11.343 1.00 1.00 O ATOM 211 CB GLN A 16 8.713 10.123 -11.819 1.00 1.00 C ATOM 212 CG GLN A 16 9.946 10.748 -12.480 1.00 1.00 C ATOM 213 CD GLN A 16 9.760 12.264 -12.586 1.00 1.00 C ATOM 214 OE1 GLN A 16 10.220 13.006 -11.738 1.00 1.00 O ATOM 215 NE2 GLN A 16 9.103 12.760 -13.599 1.00 1.00 N ATOM 0 H GLN A 16 8.304 8.550 -13.821 1.00 1.00 H new ATOM 0 HA GLN A 16 9.812 8.347 -11.268 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.816 10.383 -12.381 1.00 1.00 H new ATOM 0 HB3 GLN A 16 8.586 10.522 -10.813 1.00 1.00 H new ATOM 0 HG2 GLN A 16 10.838 10.521 -11.896 1.00 1.00 H new ATOM 0 HG3 GLN A 16 10.096 10.320 -13.471 1.00 1.00 H new ATOM 0 HE21 GLN A 16 8.717 12.139 -14.310 1.00 1.00 H new ATOM 0 HE22 GLN A 16 8.975 13.769 -13.679 1.00 1.00 H new ATOM 224 N ALA A 17 8.008 7.330 -9.881 1.00 1.00 N ATOM 225 CA ALA A 17 6.939 6.717 -9.046 1.00 1.00 C ATOM 226 C ALA A 17 6.817 7.496 -7.730 1.00 1.00 C ATOM 227 O ALA A 17 7.661 7.393 -6.856 1.00 1.00 O ATOM 228 CB ALA A 17 7.285 5.253 -8.751 1.00 1.00 C ATOM 0 H ALA A 17 8.957 7.188 -9.534 1.00 1.00 H new ATOM 0 HA ALA A 17 5.991 6.756 -9.583 1.00 1.00 H new ATOM 0 HB1 ALA A 17 6.499 4.809 -8.140 1.00 1.00 H new ATOM 0 HB2 ALA A 17 7.369 4.703 -9.688 1.00 1.00 H new ATOM 0 HB3 ALA A 17 8.233 5.204 -8.215 1.00 1.00 H new ATOM 234 N LYS A 18 5.777 8.285 -7.591 1.00 1.00 N ATOM 235 CA LYS A 18 5.596 9.084 -6.347 1.00 1.00 C ATOM 236 C LYS A 18 4.840 8.257 -5.299 1.00 1.00 C ATOM 237 O LYS A 18 3.628 8.132 -5.348 1.00 1.00 O ATOM 238 CB LYS A 18 4.814 10.364 -6.664 1.00 1.00 C ATOM 239 CG LYS A 18 5.249 11.479 -5.708 1.00 1.00 C ATOM 240 CD LYS A 18 4.256 12.642 -5.788 1.00 1.00 C ATOM 241 CE LYS A 18 4.996 13.926 -6.162 1.00 1.00 C ATOM 242 NZ LYS A 18 4.025 15.053 -6.270 1.00 1.00 N ATOM 0 H LYS A 18 5.046 8.407 -8.291 1.00 1.00 H new ATOM 0 HA LYS A 18 6.575 9.351 -5.948 1.00 1.00 H new ATOM 0 HB2 LYS A 18 4.992 10.665 -7.696 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.744 10.183 -6.565 1.00 1.00 H new ATOM 0 HG2 LYS A 18 5.297 11.099 -4.688 1.00 1.00 H new ATOM 0 HG3 LYS A 18 6.250 11.824 -5.967 1.00 1.00 H new ATOM 0 HD2 LYS A 18 3.486 12.425 -6.529 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.750 12.768 -4.831 1.00 1.00 H new ATOM 0 HE2 LYS A 18 5.751 14.154 -5.409 1.00 1.00 H new ATOM 0 HE3 LYS A 18 5.520 13.793 -7.109 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 4.532 15.925 -6.525 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 3.321 14.835 -7.004 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.544 15.186 -5.357 1.00 1.00 H new ATOM 256 N CYS A 19 5.555 7.695 -4.351 1.00 1.00 N ATOM 257 CA CYS A 19 4.899 6.880 -3.281 1.00 1.00 C ATOM 258 C CYS A 19 4.469 7.813 -2.142 1.00 1.00 C ATOM 259 O CYS A 19 5.278 8.232 -1.333 1.00 1.00 O ATOM 260 CB CYS A 19 5.893 5.835 -2.759 1.00 1.00 C ATOM 261 SG CYS A 19 4.994 4.489 -1.951 1.00 1.00 S ATOM 0 H CYS A 19 6.569 7.767 -4.274 1.00 1.00 H new ATOM 0 HA CYS A 19 4.024 6.368 -3.681 1.00 1.00 H new ATOM 0 HB2 CYS A 19 6.490 5.444 -3.583 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.585 6.297 -2.055 1.00 1.00 H new ATOM 266 N ASP A 20 3.200 8.155 -2.087 1.00 1.00 N ATOM 267 CA ASP A 20 2.717 9.076 -1.011 1.00 1.00 C ATOM 268 C ASP A 20 1.313 8.675 -0.550 1.00 1.00 C ATOM 269 O ASP A 20 0.502 8.213 -1.331 1.00 1.00 O ATOM 270 CB ASP A 20 2.685 10.511 -1.553 1.00 1.00 C ATOM 271 CG ASP A 20 2.731 11.507 -0.390 1.00 1.00 C ATOM 272 OD1 ASP A 20 3.827 11.857 0.017 1.00 1.00 O ATOM 273 OD2 ASP A 20 1.672 11.903 0.063 1.00 1.00 O ATOM 0 H ASP A 20 2.483 7.836 -2.739 1.00 1.00 H new ATOM 0 HA ASP A 20 3.395 9.012 -0.160 1.00 1.00 H new ATOM 0 HB2 ASP A 20 3.532 10.677 -2.219 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.781 10.667 -2.142 1.00 1.00 H new ATOM 278 N ASN A 21 1.032 8.854 0.717 1.00 1.00 N ATOM 279 CA ASN A 21 -0.303 8.493 1.274 1.00 1.00 C ATOM 280 C ASN A 21 -0.624 7.031 0.918 1.00 1.00 C ATOM 281 O ASN A 21 -1.739 6.700 0.554 1.00 1.00 O ATOM 282 CB ASN A 21 -1.366 9.430 0.683 1.00 1.00 C ATOM 283 CG ASN A 21 -2.545 9.548 1.654 1.00 1.00 C ATOM 284 OD1 ASN A 21 -3.564 8.909 1.471 1.00 1.00 O ATOM 285 ND2 ASN A 21 -2.453 10.345 2.685 1.00 1.00 N ATOM 0 H ASN A 21 1.685 9.242 1.398 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.297 8.600 2.359 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -0.935 10.414 0.497 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -1.710 9.046 -0.277 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -3.235 10.431 3.335 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -1.600 10.882 2.840 1.00 1.00 H new ATOM 292 N ASP A 22 0.352 6.162 1.009 1.00 1.00 N ATOM 293 CA ASP A 22 0.141 4.722 0.667 1.00 1.00 C ATOM 294 C ASP A 22 -0.314 4.609 -0.791 1.00 1.00 C ATOM 295 O ASP A 22 -1.069 3.723 -1.145 1.00 1.00 O ATOM 296 CB ASP A 22 -0.908 4.117 1.606 1.00 1.00 C ATOM 297 CG ASP A 22 -0.672 2.610 1.746 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.198 2.234 2.507 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.374 1.854 1.092 1.00 1.00 O ATOM 0 H ASP A 22 1.299 6.393 1.310 1.00 1.00 H new ATOM 0 HA ASP A 22 1.074 4.173 0.790 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.853 4.595 2.584 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.909 4.303 1.216 1.00 1.00 H new ATOM 304 N LYS A 23 0.131 5.508 -1.640 1.00 1.00 N ATOM 305 CA LYS A 23 -0.267 5.460 -3.080 1.00 1.00 C ATOM 306 C LYS A 23 0.940 5.765 -3.963 1.00 1.00 C ATOM 307 O LYS A 23 1.411 6.886 -4.025 1.00 1.00 O ATOM 308 CB LYS A 23 -1.366 6.500 -3.336 1.00 1.00 C ATOM 309 CG LYS A 23 -2.727 5.916 -2.951 1.00 1.00 C ATOM 310 CD LYS A 23 -3.782 7.026 -2.955 1.00 1.00 C ATOM 311 CE LYS A 23 -3.759 7.760 -1.611 1.00 1.00 C ATOM 312 NZ LYS A 23 -4.312 9.133 -1.781 1.00 1.00 N ATOM 0 H LYS A 23 0.756 6.275 -1.393 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.640 4.464 -3.319 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.169 7.402 -2.756 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.368 6.790 -4.387 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.008 5.130 -3.652 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.671 5.457 -1.964 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.585 7.726 -3.767 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.770 6.602 -3.133 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.345 7.210 -0.875 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.739 7.813 -1.231 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.295 9.630 -0.867 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.735 9.657 -2.470 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.292 9.073 -2.124 1.00 1.00 H new ATOM 326 N CYS A 24 1.445 4.765 -4.649 1.00 1.00 N ATOM 327 CA CYS A 24 2.626 4.974 -5.537 1.00 1.00 C ATOM 328 C CYS A 24 2.144 5.261 -6.961 1.00 1.00 C ATOM 329 O CYS A 24 1.626 4.390 -7.638 1.00 1.00 O ATOM 330 CB CYS A 24 3.502 3.720 -5.521 1.00 1.00 C ATOM 331 SG CYS A 24 5.054 4.055 -6.393 1.00 1.00 S ATOM 0 H CYS A 24 1.086 3.811 -4.629 1.00 1.00 H new ATOM 0 HA CYS A 24 3.212 5.821 -5.180 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.707 3.420 -4.493 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.977 2.891 -5.996 1.00 1.00 H new ATOM 336 N VAL A 25 2.303 6.482 -7.416 1.00 1.00 N ATOM 337 CA VAL A 25 1.851 6.846 -8.794 1.00 1.00 C ATOM 338 C VAL A 25 3.044 6.805 -9.763 1.00 1.00 C ATOM 339 O VAL A 25 3.904 7.671 -9.749 1.00 1.00 O ATOM 340 CB VAL A 25 1.210 8.246 -8.774 1.00 1.00 C ATOM 341 CG1 VAL A 25 2.205 9.285 -8.244 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.777 8.635 -10.192 1.00 1.00 C ATOM 0 H VAL A 25 2.729 7.244 -6.888 1.00 1.00 H new ATOM 0 HA VAL A 25 1.106 6.127 -9.136 1.00 1.00 H new ATOM 0 HB VAL A 25 0.341 8.221 -8.116 1.00 1.00 H new ATOM 0 HG11 VAL A 25 1.735 10.268 -8.237 1.00 1.00 H new ATOM 0 HG12 VAL A 25 2.504 9.018 -7.230 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.084 9.308 -8.888 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.324 9.626 -10.175 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.647 8.645 -10.848 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.052 7.911 -10.563 1.00 1.00 H new ATOM 352 N CYS A 26 3.090 5.799 -10.606 1.00 1.00 N ATOM 353 CA CYS A 26 4.205 5.676 -11.590 1.00 1.00 C ATOM 354 C CYS A 26 3.847 6.441 -12.866 1.00 1.00 C ATOM 355 O CYS A 26 2.754 6.309 -13.390 1.00 1.00 O ATOM 356 CB CYS A 26 4.431 4.196 -11.923 1.00 1.00 C ATOM 357 SG CYS A 26 5.946 3.615 -11.123 1.00 1.00 S ATOM 0 H CYS A 26 2.395 5.054 -10.652 1.00 1.00 H new ATOM 0 HA CYS A 26 5.116 6.094 -11.162 1.00 1.00 H new ATOM 0 HB2 CYS A 26 3.580 3.604 -11.586 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.504 4.063 -13.002 1.00 1.00 H new ATOM 362 N GLU A 27 4.754 7.245 -13.372 1.00 1.00 N ATOM 363 CA GLU A 27 4.468 8.027 -14.617 1.00 1.00 C ATOM 364 C GLU A 27 5.723 8.095 -15.503 1.00 1.00 C ATOM 365 O GLU A 27 6.830 8.155 -15.003 1.00 1.00 O ATOM 366 CB GLU A 27 4.022 9.446 -14.241 1.00 1.00 C ATOM 367 CG GLU A 27 5.123 10.153 -13.435 1.00 1.00 C ATOM 368 CD GLU A 27 5.808 11.217 -14.304 1.00 1.00 C ATOM 369 OE1 GLU A 27 5.207 12.257 -14.521 1.00 1.00 O ATOM 370 OE2 GLU A 27 6.924 10.973 -14.735 1.00 1.00 O ATOM 0 H GLU A 27 5.682 7.393 -12.975 1.00 1.00 H new ATOM 0 HA GLU A 27 3.672 7.531 -15.172 1.00 1.00 H new ATOM 0 HB2 GLU A 27 3.799 10.016 -15.143 1.00 1.00 H new ATOM 0 HB3 GLU A 27 3.103 9.403 -13.656 1.00 1.00 H new ATOM 0 HG2 GLU A 27 4.694 10.618 -12.547 1.00 1.00 H new ATOM 0 HG3 GLU A 27 5.857 9.425 -13.090 1.00 1.00 H new ATOM 377 N PRO A 28 5.501 8.094 -16.802 1.00 1.00 N ATOM 378 CA PRO A 28 6.589 8.169 -17.798 1.00 1.00 C ATOM 379 C PRO A 28 7.074 9.618 -17.958 1.00 1.00 C ATOM 380 O PRO A 28 6.369 10.559 -17.625 1.00 1.00 O ATOM 381 CB PRO A 28 5.928 7.674 -19.087 1.00 1.00 C ATOM 382 CG PRO A 28 4.407 7.891 -18.909 1.00 1.00 C ATOM 383 CD PRO A 28 4.151 8.010 -17.396 1.00 1.00 C ATOM 0 HA PRO A 28 7.465 7.584 -17.519 1.00 1.00 H new ATOM 0 HB2 PRO A 28 6.300 8.225 -19.951 1.00 1.00 H new ATOM 0 HB3 PRO A 28 6.153 6.621 -19.259 1.00 1.00 H new ATOM 0 HG2 PRO A 28 4.081 8.792 -19.429 1.00 1.00 H new ATOM 0 HG3 PRO A 28 3.845 7.058 -19.332 1.00 1.00 H new ATOM 0 HD2 PRO A 28 3.558 8.894 -17.161 1.00 1.00 H new ATOM 0 HD3 PRO A 28 3.603 7.148 -17.016 1.00 1.00 H new ATOM 391 N ILE A 29 8.267 9.807 -18.468 1.00 1.00 N ATOM 392 CA ILE A 29 8.803 11.193 -18.659 1.00 1.00 C ATOM 393 C ILE A 29 8.172 11.822 -19.914 1.00 1.00 C ATOM 394 O ILE A 29 8.290 11.232 -20.978 1.00 1.00 O ATOM 395 CB ILE A 29 10.332 11.146 -18.811 1.00 1.00 C ATOM 396 CG1 ILE A 29 10.958 10.436 -17.599 1.00 1.00 C ATOM 397 CG2 ILE A 29 10.886 12.572 -18.905 1.00 1.00 C ATOM 398 CD1 ILE A 29 10.496 11.102 -16.298 1.00 1.00 C ATOM 399 OXT ILE A 29 7.580 12.879 -19.783 1.00 1.00 O ATOM 0 H ILE A 29 8.895 9.059 -18.761 1.00 1.00 H new ATOM 0 HA ILE A 29 8.552 11.798 -17.788 1.00 1.00 H new ATOM 0 HB ILE A 29 10.581 10.597 -19.719 1.00 1.00 H new ATOM 0 HG12 ILE A 29 10.674 9.384 -17.598 1.00 1.00 H new ATOM 0 HG13 ILE A 29 12.045 10.473 -17.669 1.00 1.00 H new ATOM 0 HG21 ILE A 29 11.970 12.535 -19.013 1.00 1.00 H new ATOM 0 HG22 ILE A 29 10.452 13.074 -19.770 1.00 1.00 H new ATOM 0 HG23 ILE A 29 10.630 13.122 -18.000 1.00 1.00 H new ATOM 0 HD11 ILE A 29 10.946 10.590 -15.447 1.00 1.00 H new ATOM 0 HD12 ILE A 29 10.803 12.148 -16.296 1.00 1.00 H new ATOM 0 HD13 ILE A 29 9.410 11.042 -16.224 1.00 1.00 H new TER 411 ILE A 29