USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 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 1 ALA N :NH3+ 136:sc= 0.0137 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot 152:sc= -0.0365 USER MOD Set 1.3: A 10 CYS SG : rot -82:sc= 1.01 USER MOD Set 1.4: A 19 HIS :FLIP no HD1:sc= -8.58! C(o=-22!,f=-18!) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -4.9! C(o=-18!,f=-27!) USER MOD Set 1.6: A 23 CYS SG : rot -177:sc= -5.72! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.483 F(o=-1.5,f=-0.48) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.040 4.797 3.423 1.00 0.00 N ATOM 2 CA ALA A 1 -2.170 3.492 4.121 1.00 0.00 C ATOM 3 C ALA A 1 -2.755 2.432 3.193 1.00 0.00 C ATOM 4 O ALA A 1 -3.605 2.729 2.354 1.00 0.00 O ATOM 5 CB ALA A 1 -3.035 3.641 5.364 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.372 5.559 4.048 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.043 4.961 3.176 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.614 4.786 2.556 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.174 3.168 4.422 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.121 2.677 5.865 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.578 4.362 6.041 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.027 3.991 5.077 1.00 0.00 H new ATOM 13 N VAL A 2 -2.296 1.195 3.352 1.00 0.00 N ATOM 14 CA VAL A 2 -2.774 0.091 2.528 1.00 0.00 C ATOM 15 C VAL A 2 -4.277 -0.108 2.697 1.00 0.00 C ATOM 16 O VAL A 2 -4.964 -0.544 1.772 1.00 0.00 O ATOM 17 CB VAL A 2 -2.045 -1.223 2.873 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.333 -1.640 4.308 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.439 -2.326 1.902 1.00 0.00 C ATOM 0 H VAL A 2 -1.594 0.932 4.044 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.561 0.351 1.491 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.973 -1.052 2.779 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.808 -2.570 4.529 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.992 -0.860 4.989 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.405 -1.789 4.435 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.914 -3.245 2.163 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.514 -2.494 1.959 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.171 -2.030 0.888 1.00 0.00 H new ATOM 29 N SER A 3 -4.784 0.215 3.882 1.00 0.00 N ATOM 30 CA SER A 3 -6.206 0.074 4.170 1.00 0.00 C ATOM 31 C SER A 3 -7.038 0.956 3.245 1.00 0.00 C ATOM 32 O SER A 3 -8.100 0.549 2.774 1.00 0.00 O ATOM 33 CB SER A 3 -6.490 0.435 5.630 1.00 0.00 C ATOM 34 OG SER A 3 -7.568 -0.327 6.143 1.00 0.00 O ATOM 0 H SER A 3 -4.231 0.576 4.659 1.00 0.00 H new ATOM 0 HA SER A 3 -6.485 -0.966 3.999 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.598 0.260 6.231 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.722 1.497 5.707 1.00 0.00 H new ATOM 0 HG SER A 3 -7.728 -0.079 7.077 1.00 0.00 H new ATOM 40 N ALA A 4 -6.548 2.164 2.990 1.00 0.00 N ATOM 41 CA ALA A 4 -7.247 3.103 2.120 1.00 0.00 C ATOM 42 C ALA A 4 -6.535 3.246 0.778 1.00 0.00 C ATOM 43 O ALA A 4 -6.653 4.273 0.108 1.00 0.00 O ATOM 44 CB ALA A 4 -7.372 4.458 2.799 1.00 0.00 C ATOM 0 H ALA A 4 -5.671 2.516 3.373 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.246 2.709 1.931 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.896 5.149 2.138 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.932 4.349 3.728 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.378 4.848 3.018 1.00 0.00 H new ATOM 50 N CYS A 5 -5.798 2.210 0.389 1.00 0.00 N ATOM 51 CA CYS A 5 -5.069 2.222 -0.874 1.00 0.00 C ATOM 52 C CYS A 5 -6.031 2.258 -2.057 1.00 0.00 C ATOM 53 O CYS A 5 -7.054 1.573 -2.059 1.00 0.00 O ATOM 54 CB CYS A 5 -4.158 0.993 -0.970 1.00 0.00 C ATOM 55 SG CYS A 5 -3.407 0.733 -2.611 1.00 0.00 S ATOM 0 H CYS A 5 -5.690 1.352 0.930 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.455 3.122 -0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.362 1.088 -0.231 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.735 0.107 -0.704 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.268 0.121 -2.475 1.00 0.00 H new ATOM 60 N ALA A 6 -5.692 3.057 -3.062 1.00 0.00 N ATOM 61 CA ALA A 6 -6.519 3.179 -4.255 1.00 0.00 C ATOM 62 C ALA A 6 -6.083 2.184 -5.324 1.00 0.00 C ATOM 63 O ALA A 6 -6.885 1.755 -6.153 1.00 0.00 O ATOM 64 CB ALA A 6 -6.459 4.600 -4.796 1.00 0.00 C ATOM 0 H ALA A 6 -4.849 3.631 -3.074 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.549 2.952 -3.981 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.082 4.677 -5.687 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.823 5.294 -4.038 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.429 4.849 -5.050 1.00 0.00 H new ATOM 70 N LEU A 7 -4.804 1.817 -5.298 1.00 0.00 N ATOM 71 CA LEU A 7 -4.258 0.871 -6.264 1.00 0.00 C ATOM 72 C LEU A 7 -4.844 -0.523 -6.050 1.00 0.00 C ATOM 73 O LEU A 7 -5.208 -0.888 -4.932 1.00 0.00 O ATOM 74 CB LEU A 7 -2.734 0.817 -6.153 1.00 0.00 C ATOM 75 CG LEU A 7 -1.989 1.900 -6.936 1.00 0.00 C ATOM 76 CD1 LEU A 7 -0.590 2.105 -6.371 1.00 0.00 C ATOM 77 CD2 LEU A 7 -1.923 1.536 -8.412 1.00 0.00 C ATOM 0 H LEU A 7 -4.127 2.161 -4.617 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.530 1.213 -7.263 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.458 0.896 -5.101 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.394 -0.159 -6.499 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.537 2.837 -6.835 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.077 2.879 -6.942 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.660 2.410 -5.327 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.030 1.172 -6.439 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.390 2.316 -8.956 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.398 0.588 -8.530 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.934 1.443 -8.809 1.00 0.00 H new ATOM 89 N PRO A 8 -4.939 -1.325 -7.124 1.00 0.00 N ATOM 90 CA PRO A 8 -5.481 -2.685 -7.048 1.00 0.00 C ATOM 91 C PRO A 8 -4.528 -3.648 -6.348 1.00 0.00 C ATOM 92 O PRO A 8 -3.373 -3.795 -6.749 1.00 0.00 O ATOM 93 CB PRO A 8 -5.656 -3.078 -8.515 1.00 0.00 C ATOM 94 CG PRO A 8 -4.641 -2.270 -9.245 1.00 0.00 C ATOM 95 CD PRO A 8 -4.525 -0.970 -8.495 1.00 0.00 C ATOM 0 HA PRO A 8 -6.404 -2.726 -6.469 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.492 -4.146 -8.661 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.664 -2.859 -8.866 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.682 -2.787 -9.279 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.948 -2.099 -10.277 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.507 -0.582 -8.519 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.169 -0.201 -8.922 1.00 0.00 H new ATOM 103 N LYS A 9 -5.021 -4.303 -5.300 1.00 0.00 N ATOM 104 CA LYS A 9 -4.217 -5.255 -4.538 1.00 0.00 C ATOM 105 C LYS A 9 -3.055 -4.554 -3.838 1.00 0.00 C ATOM 106 O LYS A 9 -3.088 -4.341 -2.626 1.00 0.00 O ATOM 107 CB LYS A 9 -3.690 -6.364 -5.452 1.00 0.00 C ATOM 108 CG LYS A 9 -2.852 -7.404 -4.726 1.00 0.00 C ATOM 109 CD LYS A 9 -2.888 -8.746 -5.440 1.00 0.00 C ATOM 110 CE LYS A 9 -4.251 -9.405 -5.318 1.00 0.00 C ATOM 111 NZ LYS A 9 -4.284 -10.418 -4.228 1.00 0.00 N ATOM 0 H LYS A 9 -5.976 -4.192 -4.958 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.857 -5.701 -3.776 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.534 -6.860 -5.932 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.091 -5.916 -6.245 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.821 -7.057 -4.654 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.220 -7.523 -3.707 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.643 -8.606 -6.493 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.126 -9.403 -5.021 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.007 -8.643 -5.128 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.510 -9.881 -6.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.232 -10.844 -4.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.581 -11.159 -4.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.063 -9.960 -3.321 1.00 0.00 H new ATOM 125 N CYS A 10 -2.030 -4.198 -4.607 1.00 0.00 N ATOM 126 CA CYS A 10 -0.858 -3.522 -4.060 1.00 0.00 C ATOM 127 C CYS A 10 -0.088 -4.441 -3.117 1.00 0.00 C ATOM 128 O CYS A 10 0.972 -4.958 -3.467 1.00 0.00 O ATOM 129 CB CYS A 10 -1.274 -2.243 -3.326 1.00 0.00 C ATOM 130 SG CYS A 10 -0.419 -0.741 -3.905 1.00 0.00 S ATOM 0 H CYS A 10 -1.987 -4.367 -5.612 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.203 -3.257 -4.890 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.349 -2.104 -3.442 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.082 -2.370 -2.261 1.00 0.00 H new ATOM 0 HG CYS A 10 0.746 -0.658 -3.334 1.00 0.00 H new ATOM 135 N ALA A 11 -0.627 -4.639 -1.918 1.00 0.00 N ATOM 136 CA ALA A 11 0.010 -5.496 -0.926 1.00 0.00 C ATOM 137 C ALA A 11 -0.314 -6.964 -1.180 1.00 0.00 C ATOM 138 O ALA A 11 -1.438 -7.307 -1.545 1.00 0.00 O ATOM 139 CB ALA A 11 -0.426 -5.092 0.475 1.00 0.00 C ATOM 0 H ALA A 11 -1.503 -4.217 -1.611 1.00 0.00 H new ATOM 0 HA ALA A 11 1.089 -5.370 -1.011 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.057 -5.740 1.207 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.139 -4.057 0.661 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.508 -5.190 0.562 1.00 0.00 H new ATOM 145 N ALA A 12 0.679 -7.827 -0.986 1.00 0.00 N ATOM 146 CA ALA A 12 0.499 -9.257 -1.196 1.00 0.00 C ATOM 147 C ALA A 12 0.843 -10.051 0.061 1.00 0.00 C ATOM 148 O ALA A 12 1.167 -11.236 -0.012 1.00 0.00 O ATOM 149 CB ALA A 12 1.347 -9.729 -2.368 1.00 0.00 C ATOM 0 H ALA A 12 1.616 -7.560 -0.684 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.552 -9.432 -1.425 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.203 -10.800 -2.514 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.048 -9.196 -3.271 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.398 -9.530 -2.160 1.00 0.00 H new ATOM 155 N ALA A 13 0.773 -9.392 1.214 1.00 0.00 N ATOM 156 CA ALA A 13 1.077 -10.043 2.482 1.00 0.00 C ATOM 157 C ALA A 13 0.812 -9.112 3.662 1.00 0.00 C ATOM 158 O ALA A 13 1.508 -9.167 4.676 1.00 0.00 O ATOM 159 CB ALA A 13 2.522 -10.517 2.497 1.00 0.00 C ATOM 0 H ALA A 13 0.509 -8.410 1.295 1.00 0.00 H new ATOM 0 HA ALA A 13 0.419 -10.906 2.583 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.736 -11.001 3.450 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.681 -11.227 1.685 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.186 -9.663 2.367 1.00 0.00 H new ATOM 165 N ALA A 14 -0.200 -8.259 3.526 1.00 0.00 N ATOM 166 CA ALA A 14 -0.558 -7.318 4.583 1.00 0.00 C ATOM 167 C ALA A 14 0.665 -6.555 5.087 1.00 0.00 C ATOM 168 O ALA A 14 1.016 -6.633 6.265 1.00 0.00 O ATOM 169 CB ALA A 14 -1.238 -8.051 5.730 1.00 0.00 C ATOM 0 H ALA A 14 -0.787 -8.200 2.694 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.254 -6.590 4.165 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.500 -7.339 6.512 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.142 -8.539 5.365 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.559 -8.802 6.135 1.00 0.00 H new ATOM 175 N ASN A 15 1.309 -5.817 4.189 1.00 0.00 N ATOM 176 CA ASN A 15 2.491 -5.042 4.546 1.00 0.00 C ATOM 177 C ASN A 15 2.384 -3.619 4.028 1.00 0.00 C ATOM 178 O ASN A 15 2.710 -3.325 2.879 1.00 0.00 O ATOM 179 CB ASN A 15 3.757 -5.708 4.003 1.00 0.00 C ATOM 180 CG ASN A 15 4.936 -5.562 4.945 1.00 0.00 C ATOM 181 OD1 ASN A 15 5.358 -4.326 5.177 1.00 0.00 O flip ATOM 182 ND2 ASN A 15 5.461 -6.552 5.457 1.00 0.00 N flip ATOM 0 H ASN A 15 1.033 -5.739 3.210 1.00 0.00 H new ATOM 0 HA ASN A 15 2.553 -5.008 5.634 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.562 -6.766 3.831 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.010 -5.269 3.038 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.102 -7.484 5.250 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.254 -6.440 6.088 1.00 0.00 H new ATOM 189 N VAL A 16 1.930 -2.745 4.909 1.00 0.00 N ATOM 190 CA VAL A 16 1.768 -1.336 4.604 1.00 0.00 C ATOM 191 C VAL A 16 3.036 -0.756 3.977 1.00 0.00 C ATOM 192 O VAL A 16 2.967 0.036 3.037 1.00 0.00 O ATOM 193 CB VAL A 16 1.416 -0.576 5.898 1.00 0.00 C ATOM 194 CG1 VAL A 16 1.932 0.859 5.873 1.00 0.00 C ATOM 195 CG2 VAL A 16 -0.085 -0.601 6.134 1.00 0.00 C ATOM 0 H VAL A 16 1.662 -2.995 5.861 1.00 0.00 H new ATOM 0 HA VAL A 16 0.961 -1.224 3.880 1.00 0.00 H new ATOM 0 HB VAL A 16 1.913 -1.085 6.724 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.662 1.359 6.803 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.017 0.854 5.765 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.486 1.391 5.033 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.318 -0.060 7.051 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.593 -0.127 5.294 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.422 -1.634 6.226 1.00 0.00 H new ATOM 205 N ALA A 17 4.191 -1.155 4.503 1.00 0.00 N ATOM 206 CA ALA A 17 5.469 -0.673 3.990 1.00 0.00 C ATOM 207 C ALA A 17 5.584 -0.926 2.492 1.00 0.00 C ATOM 208 O ALA A 17 5.885 -0.016 1.719 1.00 0.00 O ATOM 209 CB ALA A 17 6.620 -1.334 4.732 1.00 0.00 C ATOM 0 H ALA A 17 4.268 -1.809 5.282 1.00 0.00 H new ATOM 0 HA ALA A 17 5.519 0.403 4.156 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.567 -0.964 4.338 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.552 -1.098 5.794 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.568 -2.414 4.597 1.00 0.00 H new ATOM 215 N ALA A 18 5.331 -2.166 2.086 1.00 0.00 N ATOM 216 CA ALA A 18 5.396 -2.533 0.677 1.00 0.00 C ATOM 217 C ALA A 18 4.409 -1.707 -0.142 1.00 0.00 C ATOM 218 O ALA A 18 4.575 -1.541 -1.350 1.00 0.00 O ATOM 219 CB ALA A 18 5.117 -4.018 0.505 1.00 0.00 C ATOM 0 H ALA A 18 5.080 -2.932 2.711 1.00 0.00 H new ATOM 0 HA ALA A 18 6.402 -2.322 0.313 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.169 -4.278 -0.552 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.860 -4.594 1.057 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.122 -4.248 0.887 1.00 0.00 H new ATOM 225 N HIS A 19 3.382 -1.188 0.526 1.00 0.00 N ATOM 226 CA HIS A 19 2.367 -0.378 -0.134 1.00 0.00 C ATOM 227 C HIS A 19 2.747 1.106 -0.131 1.00 0.00 C ATOM 228 O HIS A 19 2.950 1.705 -1.183 1.00 0.00 O ATOM 229 CB HIS A 19 1.003 -0.589 0.541 1.00 0.00 C ATOM 230 CG HIS A 19 0.118 0.620 0.510 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.150 1.501 1.504 1.00 0.00 N flip ATOM 232 CD2 HIS A 19 -0.526 1.032 -0.636 1.00 0.00 C flip ATOM 233 CE1 HIS A 19 -0.957 2.469 0.971 1.00 0.00 C flip ATOM 234 NE2 HIS A 19 -1.150 2.144 -0.315 1.00 0.00 N flip ATOM 0 H HIS A 19 3.232 -1.316 1.527 1.00 0.00 H new ATOM 0 HA HIS A 19 2.301 -0.698 -1.174 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.490 -1.416 0.050 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.163 -0.884 1.578 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.520 0.543 -1.599 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.360 3.328 1.486 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.712 2.693 -0.965 1.00 0.00 H new ATOM 242 N MET A 20 2.832 1.700 1.054 1.00 0.00 N ATOM 243 CA MET A 20 3.172 3.117 1.178 1.00 0.00 C ATOM 244 C MET A 20 4.413 3.481 0.359 1.00 0.00 C ATOM 245 O MET A 20 4.606 4.640 -0.005 1.00 0.00 O ATOM 246 CB MET A 20 3.394 3.481 2.647 1.00 0.00 C ATOM 247 CG MET A 20 2.882 4.864 3.016 1.00 0.00 C ATOM 248 SD MET A 20 3.847 5.633 4.330 1.00 0.00 S ATOM 249 CE MET A 20 2.825 7.052 4.714 1.00 0.00 C ATOM 0 H MET A 20 2.671 1.225 1.942 1.00 0.00 H new ATOM 0 HA MET A 20 2.333 3.689 0.783 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.899 2.740 3.275 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.460 3.426 2.869 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.904 5.503 2.133 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.841 4.790 3.331 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.290 7.630 5.512 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.721 7.677 3.827 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.840 6.714 5.037 1.00 0.00 H new ATOM 259 N THR A 21 5.256 2.489 0.081 1.00 0.00 N ATOM 260 CA THR A 21 6.480 2.712 -0.685 1.00 0.00 C ATOM 261 C THR A 21 6.204 3.432 -2.007 1.00 0.00 C ATOM 262 O THR A 21 7.092 4.075 -2.567 1.00 0.00 O ATOM 263 CB THR A 21 7.182 1.381 -0.957 1.00 0.00 C ATOM 264 OG1 THR A 21 8.438 1.593 -1.575 1.00 0.00 O ATOM 265 CG2 THR A 21 6.383 0.453 -1.848 1.00 0.00 C ATOM 0 H THR A 21 5.114 1.523 0.375 1.00 0.00 H new ATOM 0 HA THR A 21 7.128 3.352 -0.086 1.00 0.00 H new ATOM 0 HB THR A 21 7.297 0.911 0.020 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.872 0.730 -1.739 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.938 -0.472 -2.001 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.427 0.229 -1.375 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.208 0.934 -2.810 1.00 0.00 H new ATOM 273 N HIS A 22 4.975 3.319 -2.507 1.00 0.00 N ATOM 274 CA HIS A 22 4.602 3.962 -3.767 1.00 0.00 C ATOM 275 C HIS A 22 3.359 4.815 -3.596 1.00 0.00 C ATOM 276 O HIS A 22 3.213 5.863 -4.224 1.00 0.00 O ATOM 277 CB HIS A 22 4.340 2.912 -4.850 1.00 0.00 C ATOM 278 CG HIS A 22 3.691 1.658 -4.340 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.275 0.418 -4.468 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.511 1.451 -3.693 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.492 -0.495 -3.926 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.418 0.104 -3.448 1.00 0.00 N ATOM 0 H HIS A 22 4.224 2.791 -2.062 1.00 0.00 H new ATOM 0 HA HIS A 22 5.434 4.599 -4.069 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.705 3.350 -5.620 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.286 2.652 -5.326 1.00 0.00 H new ATOM 0 HD1 HIS A 22 5.174 0.234 -4.913 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.786 2.204 -3.424 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.696 -1.555 -3.881 1.00 0.00 H new ATOM 291 N CYS A 23 2.460 4.343 -2.752 1.00 0.00 N ATOM 292 CA CYS A 23 1.213 5.027 -2.492 1.00 0.00 C ATOM 293 C CYS A 23 1.391 6.122 -1.446 1.00 0.00 C ATOM 294 O CYS A 23 1.456 5.846 -0.248 1.00 0.00 O ATOM 295 CB CYS A 23 0.190 4.003 -2.020 1.00 0.00 C ATOM 296 SG CYS A 23 -0.669 3.118 -3.366 1.00 0.00 S ATOM 0 H CYS A 23 2.576 3.475 -2.229 1.00 0.00 H new ATOM 0 HA CYS A 23 0.868 5.507 -3.408 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.691 3.273 -1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.552 4.508 -1.402 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.565 2.323 -2.860 1.00 0.00 H new ATOM 301 N ALA A 24 1.468 7.367 -1.906 1.00 0.00 N ATOM 302 CA ALA A 24 1.639 8.504 -1.011 1.00 0.00 C ATOM 303 C ALA A 24 1.185 9.799 -1.675 1.00 0.00 C ATOM 304 O ALA A 24 1.732 10.870 -1.410 1.00 0.00 O ATOM 305 CB ALA A 24 3.090 8.615 -0.570 1.00 0.00 C ATOM 0 H ALA A 24 1.415 7.613 -2.894 1.00 0.00 H new ATOM 0 HA ALA A 24 1.015 8.340 -0.132 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.203 9.469 0.098 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.382 7.704 -0.047 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.727 8.752 -1.444 1.00 0.00 H new ATOM 311 N LYS A 25 0.181 9.694 -2.541 1.00 0.00 N ATOM 312 CA LYS A 25 -0.347 10.857 -3.243 1.00 0.00 C ATOM 313 C LYS A 25 -1.610 11.376 -2.565 1.00 0.00 C ATOM 314 O LYS A 25 -2.268 10.586 -1.857 1.00 0.00 O ATOM 315 CB LYS A 25 -0.646 10.506 -4.702 1.00 0.00 C ATOM 316 CG LYS A 25 0.535 10.723 -5.635 1.00 0.00 C ATOM 317 CD LYS A 25 0.438 9.843 -6.871 1.00 0.00 C ATOM 318 CE LYS A 25 -0.770 10.206 -7.719 1.00 0.00 C ATOM 319 NZ LYS A 25 -1.317 9.024 -8.442 1.00 0.00 N ATOM 320 OXT LYS A 25 -1.930 12.570 -2.747 1.00 1.00 O ATOM 0 H LYS A 25 -0.282 8.815 -2.773 1.00 0.00 H new ATOM 0 HA LYS A 25 0.409 11.642 -3.212 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.957 9.463 -4.760 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.486 11.108 -5.047 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.575 11.770 -5.935 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.463 10.507 -5.105 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.346 9.947 -7.465 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.372 8.797 -6.570 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.545 10.633 -7.083 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.490 10.975 -8.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.140 9.314 -9.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.586 8.631 -9.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.608 8.300 -7.754 1.00 0.00 H new