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 5 CYS SG : rot 157:sc= 0.0166 USER MOD Set 1.2: A 10 CYS SG : rot 155:sc= -0.159 USER MOD Set 1.3: A 19 HIS :FLIP no HD1:sc= -7.91 F(o=-22!,f=-17) USER MOD Set 1.4: A 22 HIS : no HD1:sc= -5.51! C(o=-17!,f=-24!) USER MOD Set 1.5: A 23 CYS SG : rot -175:sc= -3.75! USER MOD Set 2.1: A 1 ALA N :NH3+ -110:sc= 0.0278 (180deg=0) USER MOD Set 2.2: A 20 MET CE :methyl -158:sc= 0 (180deg=0) 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= -0.429 F(o=-1.1,f=-0.43) 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 -2.007 5.035 4.023 1.00 0.00 N ATOM 2 CA ALA A 1 -2.046 3.643 4.543 1.00 0.00 C ATOM 3 C ALA A 1 -2.654 2.693 3.518 1.00 0.00 C ATOM 4 O ALA A 1 -3.518 3.083 2.731 1.00 0.00 O ATOM 5 CB ALA A 1 -2.831 3.588 5.844 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.021 5.308 3.836 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.556 5.092 3.141 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.417 5.681 4.728 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.022 3.324 4.735 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.852 2.563 6.214 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.354 4.231 6.584 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.851 3.931 5.668 1.00 0.00 H new ATOM 13 N VAL A 2 -2.199 1.445 3.531 1.00 0.00 N ATOM 14 CA VAL A 2 -2.698 0.437 2.602 1.00 0.00 C ATOM 15 C VAL A 2 -4.210 0.274 2.728 1.00 0.00 C ATOM 16 O VAL A 2 -4.891 -0.065 1.760 1.00 0.00 O ATOM 17 CB VAL A 2 -2.019 -0.927 2.836 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.328 -1.451 4.231 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.449 -1.930 1.775 1.00 0.00 C ATOM 0 H VAL A 2 -1.484 1.107 4.175 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.458 0.784 1.597 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.941 -0.789 2.757 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.839 -2.414 4.374 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.961 -0.744 4.975 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.405 -1.571 4.344 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.959 -2.886 1.958 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.530 -2.063 1.817 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.167 -1.560 0.789 1.00 0.00 H new ATOM 29 N SER A 3 -4.729 0.517 3.928 1.00 0.00 N ATOM 30 CA SER A 3 -6.160 0.397 4.180 1.00 0.00 C ATOM 31 C SER A 3 -6.951 1.351 3.289 1.00 0.00 C ATOM 32 O SER A 3 -8.085 1.063 2.907 1.00 0.00 O ATOM 33 CB SER A 3 -6.466 0.683 5.650 1.00 0.00 C ATOM 34 OG SER A 3 -5.794 -0.231 6.499 1.00 0.00 O ATOM 0 H SER A 3 -4.180 0.798 4.740 1.00 0.00 H new ATOM 0 HA SER A 3 -6.460 -0.624 3.946 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.165 1.701 5.896 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.541 0.619 5.820 1.00 0.00 H new ATOM 0 HG SER A 3 -6.005 -0.025 7.434 1.00 0.00 H new ATOM 40 N ALA A 4 -6.344 2.487 2.962 1.00 0.00 N ATOM 41 CA ALA A 4 -6.992 3.482 2.115 1.00 0.00 C ATOM 42 C ALA A 4 -6.371 3.513 0.721 1.00 0.00 C ATOM 43 O ALA A 4 -6.477 4.510 0.007 1.00 0.00 O ATOM 44 CB ALA A 4 -6.907 4.857 2.761 1.00 0.00 C ATOM 0 H ALA A 4 -5.406 2.741 3.270 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.040 3.203 2.009 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.394 5.591 2.119 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.405 4.835 3.730 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.861 5.131 2.897 1.00 0.00 H new ATOM 50 N CYS A 5 -5.726 2.415 0.337 1.00 0.00 N ATOM 51 CA CYS A 5 -5.093 2.321 -0.973 1.00 0.00 C ATOM 52 C CYS A 5 -6.139 2.152 -2.071 1.00 0.00 C ATOM 53 O CYS A 5 -7.085 1.378 -1.926 1.00 0.00 O ATOM 54 CB CYS A 5 -4.108 1.150 -1.002 1.00 0.00 C ATOM 55 SG CYS A 5 -3.314 0.878 -2.618 1.00 0.00 S ATOM 0 H CYS A 5 -5.628 1.580 0.914 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.549 3.248 -1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.334 1.323 -0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.634 0.241 -0.711 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.191 0.245 -2.449 1.00 0.00 H new ATOM 60 N ALA A 6 -5.960 2.880 -3.167 1.00 0.00 N ATOM 61 CA ALA A 6 -6.885 2.811 -4.290 1.00 0.00 C ATOM 62 C ALA A 6 -6.435 1.771 -5.312 1.00 0.00 C ATOM 63 O ALA A 6 -7.245 1.260 -6.087 1.00 0.00 O ATOM 64 CB ALA A 6 -7.017 4.176 -4.949 1.00 0.00 C ATOM 0 H ALA A 6 -5.182 3.525 -3.301 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.859 2.507 -3.907 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.711 4.110 -5.787 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.393 4.896 -4.222 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.042 4.501 -5.311 1.00 0.00 H new ATOM 70 N LEU A 7 -5.142 1.460 -5.310 1.00 0.00 N ATOM 71 CA LEU A 7 -4.592 0.481 -6.241 1.00 0.00 C ATOM 72 C LEU A 7 -5.061 -0.931 -5.892 1.00 0.00 C ATOM 73 O LEU A 7 -4.988 -1.347 -4.735 1.00 0.00 O ATOM 74 CB LEU A 7 -3.064 0.538 -6.230 1.00 0.00 C ATOM 75 CG LEU A 7 -2.455 1.690 -7.033 1.00 0.00 C ATOM 76 CD1 LEU A 7 -1.268 2.291 -6.294 1.00 0.00 C ATOM 77 CD2 LEU A 7 -2.038 1.212 -8.416 1.00 0.00 C ATOM 0 H LEU A 7 -4.457 1.871 -4.675 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.952 0.727 -7.240 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.726 0.616 -5.197 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.677 -0.403 -6.622 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.212 2.465 -7.150 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.849 3.108 -6.882 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.596 2.671 -5.326 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.507 1.525 -6.144 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.607 2.043 -8.974 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.298 0.418 -8.319 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.910 0.832 -8.948 1.00 0.00 H new ATOM 89 N PRO A 8 -5.551 -1.692 -6.889 1.00 0.00 N ATOM 90 CA PRO A 8 -6.030 -3.059 -6.674 1.00 0.00 C ATOM 91 C PRO A 8 -4.885 -4.059 -6.541 1.00 0.00 C ATOM 92 O PRO A 8 -3.916 -4.011 -7.299 1.00 0.00 O ATOM 93 CB PRO A 8 -6.843 -3.341 -7.935 1.00 0.00 C ATOM 94 CG PRO A 8 -6.191 -2.517 -8.990 1.00 0.00 C ATOM 95 CD PRO A 8 -5.677 -1.279 -8.301 1.00 0.00 C ATOM 0 HA PRO A 8 -6.599 -3.157 -5.749 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.825 -4.400 -8.191 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.889 -3.063 -7.804 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.377 -3.065 -9.464 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.901 -2.259 -9.776 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.719 -0.960 -8.712 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.367 -0.442 -8.414 1.00 0.00 H new ATOM 103 N LYS A 9 -5.004 -4.964 -5.576 1.00 0.00 N ATOM 104 CA LYS A 9 -3.978 -5.975 -5.344 1.00 0.00 C ATOM 105 C LYS A 9 -2.626 -5.326 -5.065 1.00 0.00 C ATOM 106 O LYS A 9 -1.577 -5.898 -5.365 1.00 0.00 O ATOM 107 CB LYS A 9 -3.870 -6.907 -6.553 1.00 0.00 C ATOM 108 CG LYS A 9 -5.212 -7.418 -7.048 1.00 0.00 C ATOM 109 CD LYS A 9 -5.110 -8.844 -7.563 1.00 0.00 C ATOM 110 CE LYS A 9 -5.568 -9.849 -6.517 1.00 0.00 C ATOM 111 NZ LYS A 9 -4.743 -11.087 -6.538 1.00 0.00 N ATOM 0 H LYS A 9 -5.801 -5.019 -4.941 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.268 -6.557 -4.469 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.370 -6.379 -7.365 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.241 -7.758 -6.291 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.940 -7.374 -6.238 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.579 -6.769 -7.843 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.717 -8.951 -8.462 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.079 -9.057 -7.847 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.514 -9.394 -5.528 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.613 -10.106 -6.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.087 -11.746 -5.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.814 -11.536 -7.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.750 -10.846 -6.344 1.00 0.00 H new ATOM 125 N CYS A 10 -2.657 -4.128 -4.489 1.00 0.00 N ATOM 126 CA CYS A 10 -1.434 -3.401 -4.169 1.00 0.00 C ATOM 127 C CYS A 10 -0.613 -4.150 -3.125 1.00 0.00 C ATOM 128 O CYS A 10 0.599 -4.303 -3.266 1.00 0.00 O ATOM 129 CB CYS A 10 -1.772 -1.999 -3.660 1.00 0.00 C ATOM 130 SG CYS A 10 -0.390 -0.816 -3.754 1.00 0.00 S ATOM 0 H CYS A 10 -3.516 -3.640 -4.234 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.840 -3.318 -5.079 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.610 -1.608 -4.237 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.104 -2.071 -2.624 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.859 0.395 -3.823 1.00 0.00 H new ATOM 135 N ALA A 11 -1.284 -4.616 -2.076 1.00 0.00 N ATOM 136 CA ALA A 11 -0.617 -5.350 -1.007 1.00 0.00 C ATOM 137 C ALA A 11 -0.080 -6.685 -1.511 1.00 0.00 C ATOM 138 O ALA A 11 -0.730 -7.368 -2.301 1.00 0.00 O ATOM 139 CB ALA A 11 -1.572 -5.568 0.157 1.00 0.00 C ATOM 0 H ALA A 11 -2.289 -4.498 -1.944 1.00 0.00 H new ATOM 0 HA ALA A 11 0.229 -4.755 -0.662 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.062 -6.117 0.948 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.904 -4.603 0.541 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.435 -6.140 -0.183 1.00 0.00 H new ATOM 145 N ALA A 12 1.112 -7.049 -1.047 1.00 0.00 N ATOM 146 CA ALA A 12 1.738 -8.302 -1.450 1.00 0.00 C ATOM 147 C ALA A 12 1.559 -9.378 -0.383 1.00 0.00 C ATOM 148 O ALA A 12 1.592 -10.571 -0.681 1.00 0.00 O ATOM 149 CB ALA A 12 3.215 -8.084 -1.739 1.00 0.00 C ATOM 0 H ALA A 12 1.663 -6.494 -0.392 1.00 0.00 H new ATOM 0 HA ALA A 12 1.247 -8.647 -2.360 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.670 -9.028 -2.039 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.325 -7.356 -2.543 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.710 -7.711 -0.842 1.00 0.00 H new ATOM 155 N ALA A 13 1.372 -8.949 0.861 1.00 0.00 N ATOM 156 CA ALA A 13 1.190 -9.876 1.969 1.00 0.00 C ATOM 157 C ALA A 13 0.723 -9.147 3.225 1.00 0.00 C ATOM 158 O ALA A 13 1.096 -9.510 4.340 1.00 0.00 O ATOM 159 CB ALA A 13 2.481 -10.631 2.244 1.00 0.00 C ATOM 0 H ALA A 13 1.343 -7.964 1.126 1.00 0.00 H new ATOM 0 HA ALA A 13 0.417 -10.591 1.688 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.330 -11.320 3.075 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.771 -11.192 1.355 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.269 -9.923 2.499 1.00 0.00 H new ATOM 165 N ALA A 14 -0.096 -8.117 3.033 1.00 0.00 N ATOM 166 CA ALA A 14 -0.614 -7.333 4.149 1.00 0.00 C ATOM 167 C ALA A 14 0.511 -6.607 4.879 1.00 0.00 C ATOM 168 O ALA A 14 0.716 -6.800 6.077 1.00 0.00 O ATOM 169 CB ALA A 14 -1.385 -8.227 5.111 1.00 0.00 C ATOM 0 H ALA A 14 -0.415 -7.806 2.115 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.294 -6.581 3.748 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.765 -7.628 5.939 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.219 -8.692 4.586 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.723 -9.001 5.498 1.00 0.00 H new ATOM 175 N ASN A 15 1.237 -5.771 4.145 1.00 0.00 N ATOM 176 CA ASN A 15 2.343 -5.011 4.718 1.00 0.00 C ATOM 177 C ASN A 15 2.324 -3.575 4.232 1.00 0.00 C ATOM 178 O ASN A 15 2.797 -3.260 3.140 1.00 0.00 O ATOM 179 CB ASN A 15 3.680 -5.668 4.374 1.00 0.00 C ATOM 180 CG ASN A 15 4.739 -5.410 5.429 1.00 0.00 C ATOM 181 OD1 ASN A 15 5.847 -4.804 5.019 1.00 0.00 O flip ATOM 182 ND2 ASN A 15 4.563 -5.752 6.598 1.00 0.00 N flip ATOM 0 H ASN A 15 1.080 -5.602 3.151 1.00 0.00 H new ATOM 0 HA ASN A 15 2.223 -5.007 5.801 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.536 -6.743 4.263 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.030 -5.292 3.412 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.696 -6.215 6.869 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.285 -5.572 7.296 1.00 0.00 H new ATOM 189 N VAL A 16 1.774 -2.712 5.071 1.00 0.00 N ATOM 190 CA VAL A 16 1.675 -1.291 4.787 1.00 0.00 C ATOM 191 C VAL A 16 2.971 -0.750 4.182 1.00 0.00 C ATOM 192 O VAL A 16 2.944 0.045 3.243 1.00 0.00 O ATOM 193 CB VAL A 16 1.335 -0.536 6.087 1.00 0.00 C ATOM 194 CG1 VAL A 16 1.909 0.877 6.090 1.00 0.00 C ATOM 195 CG2 VAL A 16 -0.169 -0.504 6.304 1.00 0.00 C ATOM 0 H VAL A 16 1.382 -2.980 5.973 1.00 0.00 H new ATOM 0 HA VAL A 16 0.883 -1.138 4.054 1.00 0.00 H new ATOM 0 HB VAL A 16 1.799 -1.077 6.912 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.646 1.374 7.024 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.994 0.829 5.997 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.497 1.439 5.252 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.392 0.033 7.226 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.647 0.002 5.465 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.548 -1.523 6.377 1.00 0.00 H new ATOM 205 N ALA A 17 4.103 -1.189 4.724 1.00 0.00 N ATOM 206 CA ALA A 17 5.403 -0.749 4.233 1.00 0.00 C ATOM 207 C ALA A 17 5.542 -1.033 2.742 1.00 0.00 C ATOM 208 O ALA A 17 5.912 -0.154 1.964 1.00 0.00 O ATOM 209 CB ALA A 17 6.521 -1.427 5.011 1.00 0.00 C ATOM 0 H ALA A 17 4.146 -1.848 5.502 1.00 0.00 H new ATOM 0 HA ALA A 17 5.479 0.328 4.383 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.485 -1.088 4.632 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.436 -1.172 6.067 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.444 -2.508 4.891 1.00 0.00 H new ATOM 215 N ALA A 18 5.233 -2.264 2.349 1.00 0.00 N ATOM 216 CA ALA A 18 5.313 -2.660 0.950 1.00 0.00 C ATOM 217 C ALA A 18 4.368 -1.819 0.097 1.00 0.00 C ATOM 218 O ALA A 18 4.559 -1.685 -1.112 1.00 0.00 O ATOM 219 CB ALA A 18 4.992 -4.139 0.799 1.00 0.00 C ATOM 0 H ALA A 18 4.925 -3.004 2.980 1.00 0.00 H new ATOM 0 HA ALA A 18 6.332 -2.488 0.602 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.056 -4.420 -0.252 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.706 -4.727 1.376 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.984 -4.332 1.165 1.00 0.00 H new ATOM 225 N HIS A 19 3.346 -1.253 0.736 1.00 0.00 N ATOM 226 CA HIS A 19 2.373 -0.423 0.040 1.00 0.00 C ATOM 227 C HIS A 19 2.806 1.045 0.015 1.00 0.00 C ATOM 228 O HIS A 19 3.037 1.614 -1.048 1.00 0.00 O ATOM 229 CB HIS A 19 0.989 -0.568 0.695 1.00 0.00 C ATOM 230 CG HIS A 19 0.149 0.670 0.615 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.104 1.588 1.580 1.00 0.00 N flip ATOM 232 CD2 HIS A 19 -0.458 1.074 -0.554 1.00 0.00 C flip ATOM 233 CE1 HIS A 19 -0.866 2.569 1.004 1.00 0.00 C flip ATOM 234 NE2 HIS A 19 -1.047 2.217 -0.275 1.00 0.00 N flip ATOM 0 H HIS A 19 3.173 -1.356 1.736 1.00 0.00 H new ATOM 0 HA HIS A 19 2.313 -0.766 -0.993 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.455 -1.389 0.217 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.120 -0.840 1.742 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.452 0.559 -1.503 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.248 3.456 1.488 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.577 2.768 -0.951 1.00 0.00 H new ATOM 242 N MET A 20 2.904 1.658 1.189 1.00 0.00 N ATOM 243 CA MET A 20 3.296 3.065 1.286 1.00 0.00 C ATOM 244 C MET A 20 4.565 3.359 0.483 1.00 0.00 C ATOM 245 O MET A 20 4.811 4.501 0.095 1.00 0.00 O ATOM 246 CB MET A 20 3.507 3.453 2.750 1.00 0.00 C ATOM 247 CG MET A 20 3.252 4.925 3.032 1.00 0.00 C ATOM 248 SD MET A 20 3.170 5.291 4.796 1.00 0.00 S ATOM 249 CE MET A 20 1.841 6.492 4.831 1.00 0.00 C ATOM 0 H MET A 20 2.719 1.208 2.085 1.00 0.00 H new ATOM 0 HA MET A 20 2.487 3.661 0.862 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.847 2.852 3.375 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.529 3.208 3.038 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.044 5.520 2.578 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.317 5.225 2.559 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.918 7.094 5.736 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.913 7.140 3.957 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.882 5.974 4.821 1.00 0.00 H new ATOM 259 N THR A 21 5.373 2.329 0.243 1.00 0.00 N ATOM 260 CA THR A 21 6.618 2.486 -0.504 1.00 0.00 C ATOM 261 C THR A 21 6.393 3.173 -1.853 1.00 0.00 C ATOM 262 O THR A 21 7.312 3.772 -2.411 1.00 0.00 O ATOM 263 CB THR A 21 7.278 1.123 -0.723 1.00 0.00 C ATOM 264 OG1 THR A 21 8.559 1.274 -1.307 1.00 0.00 O ATOM 265 CG2 THR A 21 6.472 0.202 -1.614 1.00 0.00 C ATOM 0 H THR A 21 5.187 1.376 0.555 1.00 0.00 H new ATOM 0 HA THR A 21 7.275 3.122 0.089 1.00 0.00 H new ATOM 0 HB THR A 21 7.346 0.674 0.268 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.965 0.392 -1.438 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.997 -0.746 -1.727 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.495 0.024 -1.165 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.343 0.664 -2.593 1.00 0.00 H new ATOM 273 N HIS A 22 5.172 3.085 -2.375 1.00 0.00 N ATOM 274 CA HIS A 22 4.846 3.701 -3.661 1.00 0.00 C ATOM 275 C HIS A 22 3.633 4.606 -3.539 1.00 0.00 C ATOM 276 O HIS A 22 3.530 5.631 -4.213 1.00 0.00 O ATOM 277 CB HIS A 22 4.566 2.630 -4.719 1.00 0.00 C ATOM 278 CG HIS A 22 3.840 1.426 -4.192 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.354 0.152 -4.289 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.643 1.300 -3.557 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.512 -0.704 -3.741 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.469 -0.036 -3.288 1.00 0.00 N ATOM 0 H HIS A 22 4.395 2.596 -1.931 1.00 0.00 H new ATOM 0 HA HIS A 22 5.707 4.296 -3.966 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.978 3.073 -5.523 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.512 2.309 -5.155 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.959 2.099 -3.311 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.653 -1.773 -3.675 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.663 -0.445 -2.815 1.00 0.00 H new ATOM 291 N CYS A 23 2.709 4.201 -2.687 1.00 0.00 N ATOM 292 CA CYS A 23 1.485 4.938 -2.469 1.00 0.00 C ATOM 293 C CYS A 23 1.684 6.051 -1.445 1.00 0.00 C ATOM 294 O CYS A 23 2.068 5.796 -0.303 1.00 0.00 O ATOM 295 CB CYS A 23 0.414 3.967 -1.995 1.00 0.00 C ATOM 296 SG CYS A 23 -0.450 3.082 -3.339 1.00 0.00 S ATOM 0 H CYS A 23 2.789 3.351 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 23 1.178 5.408 -3.403 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.873 3.235 -1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.321 4.515 -1.406 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.406 2.357 -2.837 1.00 0.00 H new ATOM 301 N ALA A 24 1.420 7.285 -1.861 1.00 0.00 N ATOM 302 CA ALA A 24 1.571 8.437 -0.980 1.00 0.00 C ATOM 303 C ALA A 24 0.973 9.691 -1.608 1.00 0.00 C ATOM 304 O ALA A 24 1.499 10.792 -1.442 1.00 0.00 O ATOM 305 CB ALA A 24 3.039 8.659 -0.648 1.00 0.00 C ATOM 0 H ALA A 24 1.101 7.513 -2.802 1.00 0.00 H new ATOM 0 HA ALA A 24 1.029 8.231 -0.057 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.137 9.522 0.010 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.437 7.775 -0.149 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.597 8.839 -1.567 1.00 0.00 H new ATOM 311 N LYS A 25 -0.129 9.518 -2.330 1.00 0.00 N ATOM 312 CA LYS A 25 -0.799 10.635 -2.983 1.00 0.00 C ATOM 313 C LYS A 25 -2.303 10.592 -2.733 1.00 0.00 C ATOM 314 O LYS A 25 -2.822 9.492 -2.445 1.00 0.00 O ATOM 315 CB LYS A 25 -0.520 10.616 -4.487 1.00 0.00 C ATOM 316 CG LYS A 25 -1.077 11.822 -5.225 1.00 0.00 C ATOM 317 CD LYS A 25 -0.457 11.965 -6.606 1.00 0.00 C ATOM 318 CE LYS A 25 -1.426 12.607 -7.588 1.00 0.00 C ATOM 319 NZ LYS A 25 -2.208 11.590 -8.342 1.00 0.00 N ATOM 320 OXT LYS A 25 -2.949 11.656 -2.827 1.00 1.00 O ATOM 0 H LYS A 25 -0.577 8.614 -2.477 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.406 11.559 -2.558 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.557 10.568 -4.648 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.947 9.709 -4.916 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.159 11.725 -5.319 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.887 12.725 -4.644 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.448 12.569 -6.539 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.159 10.984 -6.976 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.109 13.263 -7.048 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.872 13.232 -8.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.856 12.068 -9.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.558 10.980 -8.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.757 11.010 -7.676 1.00 0.00 H new