USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 THR N :NH3+ -135:sc= 0.243 (180deg=-0.125) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.13 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.295 K(o=-0.3,f=-1.6!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0101 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0303 X(o=-0.03,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.522 X(o=-0.52,f=-0.074) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.405 0.378 -3.418 1.00 0.00 N ATOM 2 CA THR A 1 -8.676 1.482 -2.455 1.00 0.00 C ATOM 3 C THR A 1 -7.441 1.784 -1.598 1.00 0.00 C ATOM 4 O THR A 1 -7.333 1.307 -0.470 1.00 0.00 O ATOM 5 CB THR A 1 -9.861 1.084 -1.557 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.851 -0.311 -1.283 1.00 0.00 O ATOM 7 CG2 THR A 1 -11.212 1.437 -2.151 1.00 0.00 C ATOM 0 H1 THR A 1 -8.776 0.636 -4.355 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.379 0.219 -3.484 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.870 -0.492 -3.089 1.00 0.00 H new ATOM 0 HA THR A 1 -8.921 2.386 -3.013 1.00 0.00 H new ATOM 0 HB THR A 1 -9.728 1.658 -0.640 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.613 -0.537 -0.710 1.00 0.00 H new ATOM 0 HG21 THR A 1 -12.002 1.129 -1.466 1.00 0.00 H new ATOM 0 HG22 THR A 1 -11.269 2.514 -2.310 1.00 0.00 H new ATOM 0 HG23 THR A 1 -11.336 0.922 -3.104 1.00 0.00 H new ATOM 17 N PRO A 2 -6.487 2.583 -2.126 1.00 0.00 N ATOM 18 CA PRO A 2 -5.260 2.939 -1.402 1.00 0.00 C ATOM 19 C PRO A 2 -5.437 4.136 -0.470 1.00 0.00 C ATOM 20 O PRO A 2 -4.568 5.007 -0.383 1.00 0.00 O ATOM 21 CB PRO A 2 -4.300 3.270 -2.542 1.00 0.00 C ATOM 22 CG PRO A 2 -5.168 3.860 -3.602 1.00 0.00 C ATOM 23 CD PRO A 2 -6.521 3.199 -3.471 1.00 0.00 C ATOM 0 HA PRO A 2 -4.921 2.142 -0.740 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.531 3.973 -2.222 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.787 2.378 -2.900 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.251 4.940 -3.478 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.745 3.684 -4.591 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.330 3.924 -3.558 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.678 2.452 -4.249 1.00 0.00 H new ATOM 31 N TYR A 3 -6.557 4.156 0.242 1.00 0.00 N ATOM 32 CA TYR A 3 -6.847 5.221 1.188 1.00 0.00 C ATOM 33 C TYR A 3 -6.465 4.778 2.600 1.00 0.00 C ATOM 34 O TYR A 3 -5.629 5.410 3.245 1.00 0.00 O ATOM 35 CB TYR A 3 -8.328 5.600 1.126 1.00 0.00 C ATOM 36 CG TYR A 3 -8.573 7.057 0.790 1.00 0.00 C ATOM 37 CD1 TYR A 3 -8.009 7.638 -0.341 1.00 0.00 C ATOM 38 CD2 TYR A 3 -9.367 7.852 1.608 1.00 0.00 C ATOM 39 CE1 TYR A 3 -8.232 8.967 -0.646 1.00 0.00 C ATOM 40 CE2 TYR A 3 -9.594 9.181 1.309 1.00 0.00 C ATOM 41 CZ TYR A 3 -9.025 9.735 0.182 1.00 0.00 C ATOM 42 OH TYR A 3 -9.248 11.061 -0.120 1.00 0.00 O ATOM 0 H TYR A 3 -7.282 3.441 0.180 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.259 6.100 0.924 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.822 4.977 0.380 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.791 5.375 2.087 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.387 7.041 -0.991 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.814 7.423 2.493 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.788 9.403 -1.529 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.215 9.784 1.955 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.828 11.459 0.562 1.00 0.00 H new ATOM 52 N PRO A 4 -7.068 3.675 3.099 1.00 0.00 N ATOM 53 CA PRO A 4 -6.783 3.150 4.426 1.00 0.00 C ATOM 54 C PRO A 4 -5.688 2.073 4.432 1.00 0.00 C ATOM 55 O PRO A 4 -5.468 1.424 5.457 1.00 0.00 O ATOM 56 CB PRO A 4 -8.129 2.549 4.818 1.00 0.00 C ATOM 57 CG PRO A 4 -8.706 2.039 3.535 1.00 0.00 C ATOM 58 CD PRO A 4 -8.079 2.843 2.416 1.00 0.00 C ATOM 0 HA PRO A 4 -6.403 3.914 5.104 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.007 1.745 5.544 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.778 3.296 5.275 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.494 0.977 3.412 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.790 2.150 3.529 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.624 2.196 1.666 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.819 3.456 1.901 1.00 0.00 H new ATOM 66 N VAL A 5 -4.998 1.880 3.297 1.00 0.00 N ATOM 67 CA VAL A 5 -3.939 0.876 3.224 1.00 0.00 C ATOM 68 C VAL A 5 -2.578 1.515 3.478 1.00 0.00 C ATOM 69 O VAL A 5 -2.008 2.162 2.600 1.00 0.00 O ATOM 70 CB VAL A 5 -3.915 0.130 1.863 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.900 -1.377 2.082 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.099 0.531 0.990 1.00 0.00 C ATOM 0 H VAL A 5 -5.155 2.399 2.433 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.154 0.141 4.000 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.003 0.417 1.340 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.883 -1.885 1.118 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.013 -1.653 2.653 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.793 -1.674 2.633 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.053 -0.009 0.044 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.029 0.286 1.503 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.063 1.603 0.798 1.00 0.00 H new ATOM 82 N ASN A 6 -2.069 1.334 4.695 1.00 0.00 N ATOM 83 CA ASN A 6 -0.772 1.892 5.081 1.00 0.00 C ATOM 84 C ASN A 6 0.361 0.913 4.780 1.00 0.00 C ATOM 85 O ASN A 6 0.120 -0.272 4.539 1.00 0.00 O ATOM 86 CB ASN A 6 -0.759 2.275 6.570 1.00 0.00 C ATOM 87 CG ASN A 6 -1.255 1.165 7.485 1.00 0.00 C ATOM 88 OD1 ASN A 6 -1.083 -0.021 7.199 1.00 0.00 O ATOM 89 ND2 ASN A 6 -1.875 1.545 8.597 1.00 0.00 N ATOM 0 H ASN A 6 -2.535 0.805 5.432 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.614 2.793 4.489 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.256 2.547 6.859 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.379 3.160 6.715 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.228 0.844 9.249 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.998 2.537 8.799 1.00 0.00 H new ATOM 96 N CYS A 7 1.597 1.416 4.799 1.00 0.00 N ATOM 97 CA CYS A 7 2.772 0.575 4.528 1.00 0.00 C ATOM 98 C CYS A 7 4.079 1.355 4.646 1.00 0.00 C ATOM 99 O CYS A 7 4.085 2.586 4.740 1.00 0.00 O ATOM 100 CB CYS A 7 2.699 -0.045 3.123 1.00 0.00 C ATOM 101 SG CYS A 7 2.362 1.149 1.785 1.00 0.00 S ATOM 0 H CYS A 7 1.813 2.393 4.997 1.00 0.00 H new ATOM 0 HA CYS A 7 2.761 -0.211 5.283 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.642 -0.550 2.913 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.921 -0.808 3.116 1.00 0.00 H new ATOM 106 N LYS A 8 5.185 0.612 4.605 1.00 0.00 N ATOM 107 CA LYS A 8 6.526 1.188 4.668 1.00 0.00 C ATOM 108 C LYS A 8 7.262 0.910 3.351 1.00 0.00 C ATOM 109 O LYS A 8 7.914 1.794 2.795 1.00 0.00 O ATOM 110 CB LYS A 8 7.306 0.615 5.859 1.00 0.00 C ATOM 111 CG LYS A 8 6.458 0.429 7.111 1.00 0.00 C ATOM 112 CD LYS A 8 7.116 -0.517 8.107 1.00 0.00 C ATOM 113 CE LYS A 8 6.473 -0.407 9.482 1.00 0.00 C ATOM 114 NZ LYS A 8 7.395 -0.844 10.569 1.00 0.00 N ATOM 0 H LYS A 8 5.175 -0.405 4.527 1.00 0.00 H new ATOM 0 HA LYS A 8 6.446 2.266 4.811 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.734 -0.346 5.574 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.139 1.279 6.090 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.292 1.397 7.584 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.479 0.039 6.832 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.035 -1.542 7.746 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.179 -0.288 8.181 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.169 0.625 9.658 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.568 -1.015 9.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.916 -0.753 11.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.665 -1.837 10.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.247 -0.248 10.562 1.00 0.00 H new ATOM 128 N THR A 9 7.121 -0.324 2.849 1.00 0.00 N ATOM 129 CA THR A 9 7.735 -0.736 1.584 1.00 0.00 C ATOM 130 C THR A 9 6.649 -1.130 0.572 1.00 0.00 C ATOM 131 O THR A 9 5.455 -1.038 0.865 1.00 0.00 O ATOM 132 CB THR A 9 8.708 -1.907 1.800 1.00 0.00 C ATOM 133 OG1 THR A 9 8.279 -2.746 2.863 1.00 0.00 O ATOM 134 CG2 THR A 9 10.125 -1.461 2.103 1.00 0.00 C ATOM 0 H THR A 9 6.581 -1.059 3.306 1.00 0.00 H new ATOM 0 HA THR A 9 8.300 0.108 1.189 1.00 0.00 H new ATOM 0 HB THR A 9 8.708 -2.451 0.855 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.916 -3.482 2.976 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.759 -2.336 2.244 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.505 -0.868 1.272 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.130 -0.858 3.011 1.00 0.00 H new ATOM 142 N ASP A 10 7.067 -1.565 -0.620 1.00 0.00 N ATOM 143 CA ASP A 10 6.126 -1.963 -1.674 1.00 0.00 C ATOM 144 C ASP A 10 5.236 -3.133 -1.236 1.00 0.00 C ATOM 145 O ASP A 10 4.008 -3.024 -1.233 1.00 0.00 O ATOM 146 CB ASP A 10 6.882 -2.344 -2.953 1.00 0.00 C ATOM 147 CG ASP A 10 7.191 -1.145 -3.828 1.00 0.00 C ATOM 148 OD1 ASP A 10 8.169 -0.428 -3.530 1.00 0.00 O ATOM 149 OD2 ASP A 10 6.455 -0.924 -4.814 1.00 0.00 O ATOM 0 H ASP A 10 8.049 -1.651 -0.880 1.00 0.00 H new ATOM 0 HA ASP A 10 5.484 -1.105 -1.871 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.813 -2.843 -2.685 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.289 -3.060 -3.521 1.00 0.00 H new ATOM 154 N ARG A 11 5.866 -4.253 -0.878 1.00 0.00 N ATOM 155 CA ARG A 11 5.141 -5.459 -0.451 1.00 0.00 C ATOM 156 C ARG A 11 4.462 -5.303 0.917 1.00 0.00 C ATOM 157 O ARG A 11 3.799 -6.229 1.387 1.00 0.00 O ATOM 158 CB ARG A 11 6.090 -6.662 -0.406 1.00 0.00 C ATOM 159 CG ARG A 11 7.419 -6.382 0.285 1.00 0.00 C ATOM 160 CD ARG A 11 7.735 -7.435 1.336 1.00 0.00 C ATOM 161 NE ARG A 11 8.961 -7.125 2.070 1.00 0.00 N ATOM 162 CZ ARG A 11 10.194 -7.303 1.583 1.00 0.00 C ATOM 163 NH1 ARG A 11 10.373 -7.808 0.364 1.00 0.00 N ATOM 164 NH2 ARG A 11 11.249 -6.974 2.320 1.00 0.00 N ATOM 0 H ARG A 11 6.881 -4.354 -0.874 1.00 0.00 H new ATOM 0 HA ARG A 11 4.356 -5.620 -1.190 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.592 -7.485 0.108 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.286 -6.995 -1.425 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.217 -6.356 -0.457 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.387 -5.398 0.753 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.903 -7.510 2.036 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.836 -8.408 0.855 1.00 0.00 H new ATOM 0 HE ARG A 11 8.870 -6.749 3.014 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.566 -8.062 -0.206 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.317 -7.940 0.000 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.118 -6.587 3.254 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.191 -7.109 1.951 1.00 0.00 H new ATOM 178 N ASP A 12 4.599 -4.135 1.544 1.00 0.00 N ATOM 179 CA ASP A 12 3.973 -3.897 2.842 1.00 0.00 C ATOM 180 C ASP A 12 2.492 -3.633 2.650 1.00 0.00 C ATOM 181 O ASP A 12 1.670 -3.973 3.503 1.00 0.00 O ATOM 182 CB ASP A 12 4.637 -2.726 3.568 1.00 0.00 C ATOM 183 CG ASP A 12 5.733 -3.159 4.531 1.00 0.00 C ATOM 184 OD1 ASP A 12 6.011 -4.375 4.629 1.00 0.00 O ATOM 185 OD2 ASP A 12 6.318 -2.273 5.189 1.00 0.00 O ATOM 0 H ASP A 12 5.133 -3.347 1.178 1.00 0.00 H new ATOM 0 HA ASP A 12 4.103 -4.785 3.460 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.059 -2.043 2.831 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.877 -2.171 4.119 1.00 0.00 H new ATOM 190 N CYS A 13 2.158 -3.055 1.500 1.00 0.00 N ATOM 191 CA CYS A 13 0.779 -2.779 1.159 1.00 0.00 C ATOM 192 C CYS A 13 0.167 -3.972 0.420 1.00 0.00 C ATOM 193 O CYS A 13 -0.832 -3.822 -0.282 1.00 0.00 O ATOM 194 CB CYS A 13 0.694 -1.518 0.300 1.00 0.00 C ATOM 195 SG CYS A 13 -0.551 -0.321 0.868 1.00 0.00 S ATOM 0 H CYS A 13 2.832 -2.770 0.790 1.00 0.00 H new ATOM 0 HA CYS A 13 0.215 -2.615 2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.670 -1.033 0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.466 -1.804 -0.727 1.00 0.00 H new ATOM 200 N VAL A 14 0.770 -5.164 0.589 1.00 0.00 N ATOM 201 CA VAL A 14 0.277 -6.379 -0.056 1.00 0.00 C ATOM 202 C VAL A 14 -1.220 -6.580 0.208 1.00 0.00 C ATOM 203 O VAL A 14 -1.928 -7.160 -0.616 1.00 0.00 O ATOM 204 CB VAL A 14 1.069 -7.625 0.407 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.643 -8.065 1.801 1.00 0.00 C ATOM 206 CG2 VAL A 14 0.917 -8.758 -0.598 1.00 0.00 C ATOM 0 H VAL A 14 1.598 -5.303 1.168 1.00 0.00 H new ATOM 0 HA VAL A 14 0.426 -6.256 -1.129 1.00 0.00 H new ATOM 0 HB VAL A 14 2.124 -7.355 0.459 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.218 -8.942 2.097 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.824 -7.256 2.509 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.419 -8.312 1.796 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.481 -9.626 -0.256 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.136 -9.023 -0.691 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.298 -8.438 -1.568 1.00 0.00 H new ATOM 216 N MET A 15 -1.700 -6.071 1.351 1.00 0.00 N ATOM 217 CA MET A 15 -3.117 -6.169 1.703 1.00 0.00 C ATOM 218 C MET A 15 -3.985 -5.539 0.607 1.00 0.00 C ATOM 219 O MET A 15 -5.149 -5.906 0.438 1.00 0.00 O ATOM 220 CB MET A 15 -3.384 -5.480 3.046 1.00 0.00 C ATOM 221 CG MET A 15 -2.710 -6.162 4.229 1.00 0.00 C ATOM 222 SD MET A 15 -3.813 -6.353 5.643 1.00 0.00 S ATOM 223 CE MET A 15 -4.538 -7.953 5.294 1.00 0.00 C ATOM 0 H MET A 15 -1.127 -5.589 2.044 1.00 0.00 H new ATOM 0 HA MET A 15 -3.376 -7.224 1.793 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.040 -4.447 2.989 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.459 -5.449 3.221 1.00 0.00 H new ATOM 0 HG2 MET A 15 -2.349 -7.143 3.920 1.00 0.00 H new ATOM 0 HG3 MET A 15 -1.838 -5.581 4.529 1.00 0.00 H new ATOM 0 HE1 MET A 15 -5.245 -8.212 6.082 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.059 -7.916 4.337 1.00 0.00 H new ATOM 0 HE3 MET A 15 -3.752 -8.707 5.250 1.00 0.00 H new ATOM 233 N CYS A 16 -3.400 -4.597 -0.144 1.00 0.00 N ATOM 234 CA CYS A 16 -4.100 -3.924 -1.232 1.00 0.00 C ATOM 235 C CYS A 16 -4.033 -4.759 -2.513 1.00 0.00 C ATOM 236 O CYS A 16 -5.042 -4.924 -3.202 1.00 0.00 O ATOM 237 CB CYS A 16 -3.484 -2.538 -1.475 1.00 0.00 C ATOM 238 SG CYS A 16 -4.608 -1.349 -2.281 1.00 0.00 S ATOM 0 H CYS A 16 -2.437 -4.286 -0.012 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.146 -3.806 -0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.161 -2.124 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.592 -2.652 -2.091 1.00 0.00 H new ATOM 243 N GLY A 17 -2.847 -5.289 -2.827 1.00 0.00 N ATOM 244 CA GLY A 17 -2.693 -6.104 -4.025 1.00 0.00 C ATOM 245 C GLY A 17 -1.356 -6.830 -4.094 1.00 0.00 C ATOM 246 O GLY A 17 -0.603 -6.859 -3.119 1.00 0.00 O ATOM 0 H GLY A 17 -1.997 -5.169 -2.277 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.499 -6.837 -4.063 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.799 -5.468 -4.904 1.00 0.00 H new ATOM 250 N LEU A 18 -1.067 -7.409 -5.259 1.00 0.00 N ATOM 251 CA LEU A 18 0.179 -8.136 -5.483 1.00 0.00 C ATOM 252 C LEU A 18 1.257 -7.209 -6.040 1.00 0.00 C ATOM 253 O LEU A 18 1.484 -7.151 -7.251 1.00 0.00 O ATOM 254 CB LEU A 18 -0.046 -9.325 -6.425 1.00 0.00 C ATOM 255 CG LEU A 18 -1.316 -10.141 -6.161 1.00 0.00 C ATOM 256 CD1 LEU A 18 -1.585 -11.100 -7.310 1.00 0.00 C ATOM 257 CD2 LEU A 18 -1.203 -10.897 -4.844 1.00 0.00 C ATOM 0 H LEU A 18 -1.687 -7.387 -6.069 1.00 0.00 H new ATOM 0 HA LEU A 18 0.522 -8.520 -4.522 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.079 -8.954 -7.449 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.814 -9.991 -6.355 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.157 -9.452 -6.088 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.491 -11.670 -7.104 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.714 -10.535 -8.233 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.743 -11.783 -7.418 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.114 -11.470 -4.674 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.350 -11.575 -4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.063 -10.188 -4.028 1.00 0.00 H new ATOM 269 N GLY A 19 1.903 -6.478 -5.143 1.00 0.00 N ATOM 270 CA GLY A 19 2.947 -5.542 -5.536 1.00 0.00 C ATOM 271 C GLY A 19 2.425 -4.122 -5.612 1.00 0.00 C ATOM 272 O GLY A 19 2.051 -3.649 -6.686 1.00 0.00 O ATOM 0 H GLY A 19 1.723 -6.515 -4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.768 -5.590 -4.820 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.352 -5.834 -6.505 1.00 0.00 H new ATOM 276 N ILE A 20 2.361 -3.457 -4.459 1.00 0.00 N ATOM 277 CA ILE A 20 1.837 -2.099 -4.380 1.00 0.00 C ATOM 278 C ILE A 20 2.926 -1.074 -4.088 1.00 0.00 C ATOM 279 O ILE A 20 3.858 -1.344 -3.335 1.00 0.00 O ATOM 280 CB ILE A 20 0.770 -1.995 -3.270 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.119 -3.354 -3.015 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.277 -0.950 -3.623 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.403 -4.016 -4.272 1.00 0.00 C ATOM 0 H ILE A 20 2.667 -3.841 -3.565 1.00 0.00 H new ATOM 0 HA ILE A 20 1.401 -1.881 -5.355 1.00 0.00 H new ATOM 0 HB ILE A 20 1.265 -1.680 -2.352 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.846 -4.014 -2.541 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.704 -3.228 -2.311 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.019 -0.894 -2.826 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.203 0.021 -3.740 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.767 -1.227 -4.556 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.852 -4.976 -4.018 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.154 -3.376 -4.736 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.420 -4.173 -4.969 1.00 0.00 H new ATOM 295 N SER A 21 2.778 0.118 -4.660 1.00 0.00 N ATOM 296 CA SER A 21 3.728 1.197 -4.426 1.00 0.00 C ATOM 297 C SER A 21 3.334 1.941 -3.156 1.00 0.00 C ATOM 298 O SER A 21 2.174 2.322 -2.989 1.00 0.00 O ATOM 299 CB SER A 21 3.770 2.161 -5.614 1.00 0.00 C ATOM 300 OG SER A 21 3.956 1.466 -6.835 1.00 0.00 O ATOM 0 H SER A 21 2.011 0.359 -5.287 1.00 0.00 H new ATOM 0 HA SER A 21 4.725 0.771 -4.309 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.842 2.731 -5.655 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.579 2.878 -5.475 1.00 0.00 H new ATOM 0 HG SER A 21 3.977 2.107 -7.576 1.00 0.00 H new ATOM 306 N CYS A 22 4.286 2.125 -2.248 1.00 0.00 N ATOM 307 CA CYS A 22 4.002 2.802 -0.987 1.00 0.00 C ATOM 308 C CYS A 22 4.351 4.288 -1.046 1.00 0.00 C ATOM 309 O CYS A 22 5.465 4.665 -1.413 1.00 0.00 O ATOM 310 CB CYS A 22 4.754 2.129 0.166 1.00 0.00 C ATOM 311 SG CYS A 22 3.983 2.376 1.800 1.00 0.00 S ATOM 0 H CYS A 22 5.252 1.818 -2.359 1.00 0.00 H new ATOM 0 HA CYS A 22 2.929 2.720 -0.811 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.823 1.060 -0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.773 2.514 0.195 1.00 0.00 H new ATOM 316 N LYS A 23 3.389 5.118 -0.650 1.00 0.00 N ATOM 317 CA LYS A 23 3.567 6.567 -0.613 1.00 0.00 C ATOM 318 C LYS A 23 3.979 6.980 0.795 1.00 0.00 C ATOM 319 O LYS A 23 4.508 6.156 1.534 1.00 0.00 O ATOM 320 CB LYS A 23 2.273 7.275 -1.045 1.00 0.00 C ATOM 321 CG LYS A 23 1.168 7.247 0.003 1.00 0.00 C ATOM 322 CD LYS A 23 -0.211 7.249 -0.637 1.00 0.00 C ATOM 323 CE LYS A 23 -0.899 8.597 -0.489 1.00 0.00 C ATOM 324 NZ LYS A 23 -2.214 8.632 -1.189 1.00 0.00 N ATOM 0 H LYS A 23 2.467 4.806 -0.347 1.00 0.00 H new ATOM 0 HA LYS A 23 4.351 6.862 -1.311 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.503 8.313 -1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.904 6.809 -1.959 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.279 6.360 0.626 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.266 8.112 0.659 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.122 7.001 -1.695 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.826 6.475 -0.179 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.045 8.815 0.569 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.254 9.379 -0.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.649 9.568 -1.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.072 8.449 -2.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.839 7.903 -0.790 1.00 0.00 H new ATOM 338 N ASN A 24 3.734 8.245 1.150 1.00 0.00 N ATOM 339 CA ASN A 24 4.073 8.787 2.468 1.00 0.00 C ATOM 340 C ASN A 24 3.436 7.969 3.602 1.00 0.00 C ATOM 341 O ASN A 24 2.564 8.450 4.329 1.00 0.00 O ATOM 342 CB ASN A 24 3.636 10.257 2.566 1.00 0.00 C ATOM 343 CG ASN A 24 4.722 11.158 3.136 1.00 0.00 C ATOM 344 OD1 ASN A 24 4.997 12.228 2.595 1.00 0.00 O ATOM 345 ND2 ASN A 24 5.347 10.732 4.232 1.00 0.00 N ATOM 0 H ASN A 24 3.294 8.924 0.529 1.00 0.00 H new ATOM 0 HA ASN A 24 5.155 8.724 2.582 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.356 10.615 1.575 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.747 10.326 3.193 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.083 11.299 4.653 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.090 9.838 4.651 1.00 0.00 H new ATOM 352 N GLY A 25 3.881 6.729 3.724 1.00 0.00 N ATOM 353 CA GLY A 25 3.372 5.826 4.739 1.00 0.00 C ATOM 354 C GLY A 25 2.028 5.219 4.374 1.00 0.00 C ATOM 355 O GLY A 25 1.322 4.714 5.250 1.00 0.00 O ATOM 0 H GLY A 25 4.601 6.324 3.126 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.094 5.026 4.900 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.277 6.365 5.682 1.00 0.00 H new ATOM 359 N TYR A 26 1.660 5.262 3.086 1.00 0.00 N ATOM 360 CA TYR A 26 0.372 4.709 2.653 1.00 0.00 C ATOM 361 C TYR A 26 0.444 4.061 1.270 1.00 0.00 C ATOM 362 O TYR A 26 1.513 3.964 0.673 1.00 0.00 O ATOM 363 CB TYR A 26 -0.705 5.801 2.672 1.00 0.00 C ATOM 364 CG TYR A 26 -1.087 6.232 4.069 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.651 5.329 4.960 1.00 0.00 C ATOM 366 CD2 TYR A 26 -0.879 7.536 4.499 1.00 0.00 C ATOM 367 CE1 TYR A 26 -1.993 5.710 6.241 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.221 7.928 5.779 1.00 0.00 C ATOM 369 CZ TYR A 26 -1.780 7.011 6.647 1.00 0.00 C ATOM 370 OH TYR A 26 -2.121 7.396 7.923 1.00 0.00 O ATOM 0 H TYR A 26 2.225 5.666 2.339 1.00 0.00 H new ATOM 0 HA TYR A 26 0.108 3.922 3.359 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.346 6.667 2.116 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.593 5.437 2.155 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.825 4.311 4.645 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.443 8.255 3.822 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.426 4.993 6.923 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.052 8.946 6.099 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.905 8.344 8.048 1.00 0.00 H new ATOM 380 N CYS A 27 -0.711 3.605 0.779 1.00 0.00 N ATOM 381 CA CYS A 27 -0.802 2.945 -0.522 1.00 0.00 C ATOM 382 C CYS A 27 -0.989 3.950 -1.655 1.00 0.00 C ATOM 383 O CYS A 27 -1.726 4.929 -1.519 1.00 0.00 O ATOM 384 CB CYS A 27 -1.970 1.954 -0.527 1.00 0.00 C ATOM 385 SG CYS A 27 -1.486 0.230 -0.844 1.00 0.00 S ATOM 0 H CYS A 27 -1.602 3.683 1.269 1.00 0.00 H new ATOM 0 HA CYS A 27 0.137 2.416 -0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.479 2.005 0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.690 2.262 -1.285 1.00 0.00 H new ATOM 390 N GLN A 28 -0.328 3.686 -2.779 1.00 0.00 N ATOM 391 CA GLN A 28 -0.425 4.545 -3.955 1.00 0.00 C ATOM 392 C GLN A 28 -1.563 4.082 -4.865 1.00 0.00 C ATOM 393 O GLN A 28 -2.404 4.881 -5.279 1.00 0.00 O ATOM 394 CB GLN A 28 0.894 4.527 -4.732 1.00 0.00 C ATOM 395 CG GLN A 28 1.826 5.678 -4.389 1.00 0.00 C ATOM 396 CD GLN A 28 3.030 5.746 -5.311 1.00 0.00 C ATOM 397 OE1 GLN A 28 2.938 6.243 -6.432 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.167 5.243 -4.843 1.00 0.00 N ATOM 0 H GLN A 28 0.284 2.879 -2.900 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.632 5.562 -3.621 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.407 3.586 -4.536 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.676 4.555 -5.800 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.275 6.617 -4.446 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.167 5.571 -3.359 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.199 4.840 -3.907 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.008 5.260 -5.420 1.00 0.00 H new ATOM 407 N GLY A 29 -1.571 2.783 -5.172 1.00 0.00 N ATOM 408 CA GLY A 29 -2.590 2.211 -6.031 1.00 0.00 C ATOM 409 C GLY A 29 -2.275 0.770 -6.393 1.00 0.00 C ATOM 410 O GLY A 29 -1.410 0.511 -7.230 1.00 0.00 O ATOM 0 H GLY A 29 -0.880 2.113 -4.834 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.557 2.257 -5.530 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.674 2.805 -6.941 1.00 0.00 H new ATOM 414 N CYS A 30 -2.966 -0.167 -5.745 1.00 0.00 N ATOM 415 CA CYS A 30 -2.748 -1.592 -5.984 1.00 0.00 C ATOM 416 C CYS A 30 -3.506 -2.074 -7.233 1.00 0.00 C ATOM 417 O CYS A 30 -3.376 -1.477 -8.302 1.00 0.00 O ATOM 418 CB CYS A 30 -3.148 -2.392 -4.736 1.00 0.00 C ATOM 419 SG CYS A 30 -4.851 -2.083 -4.159 1.00 0.00 S ATOM 0 H CYS A 30 -3.683 0.036 -5.049 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.688 -1.757 -6.177 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.037 -3.455 -4.949 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.455 -2.154 -3.929 1.00 0.00 H new ATOM 424 N THR A 31 -4.285 -3.155 -7.103 1.00 0.00 N ATOM 425 CA THR A 31 -5.041 -3.699 -8.231 1.00 0.00 C ATOM 426 C THR A 31 -6.493 -3.205 -8.221 1.00 0.00 C ATOM 427 O THR A 31 -7.286 -3.682 -9.061 1.00 0.00 O ATOM 428 CB THR A 31 -4.999 -5.237 -8.206 1.00 0.00 C ATOM 429 OG1 THR A 31 -5.883 -5.753 -7.224 1.00 0.00 O ATOM 430 CG2 THR A 31 -3.620 -5.802 -7.919 1.00 0.00 C ATOM 431 OXT THR A 31 -6.826 -2.344 -7.375 1.00 0.00 O ATOM 0 H THR A 31 -4.406 -3.667 -6.229 1.00 0.00 H new ATOM 0 HA THR A 31 -4.575 -3.345 -9.150 1.00 0.00 H new ATOM 0 HB THR A 31 -5.298 -5.542 -9.209 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.841 -6.732 -7.228 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.666 -6.891 -7.917 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.923 -5.470 -8.689 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.279 -5.451 -6.945 1.00 0.00 H new TER 439 THR A 31