USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=8 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+ 141:sc= 0.014 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot 156:sc= 0.0641 USER MOD Set 1.3: A 10 CYS SG : rot 152:sc= -0.107 USER MOD Set 1.4: A 19 HIS :FLIP no HD1:sc= -6.67! C(o=-21!,f=-16!) USER MOD Set 1.5: A 22 HIS : no HD1:sc= -5.49! C(o=-16!,f=-22!) USER MOD Set 1.6: A 23 CYS SG : rot -175:sc= -3.49! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 132:sc= -0.191 (180deg=-0.574) USER MOD Single : A 15 ASN : amide:sc= -2.7! C(o=-2.7!,f=-14!) 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 -1.621 4.641 3.891 1.00 0.00 N ATOM 2 CA ALA A 1 -1.915 3.301 4.459 1.00 0.00 C ATOM 3 C ALA A 1 -2.575 2.398 3.423 1.00 0.00 C ATOM 4 O ALA A 1 -3.407 2.848 2.633 1.00 0.00 O ATOM 5 CB ALA A 1 -2.806 3.432 5.686 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.812 5.371 4.607 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.621 4.687 3.609 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.223 4.805 3.059 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.970 2.845 4.754 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.014 2.442 6.092 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.300 4.035 6.440 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.743 3.913 5.406 1.00 0.00 H new ATOM 13 N VAL A 2 -2.199 1.124 3.429 1.00 0.00 N ATOM 14 CA VAL A 2 -2.754 0.158 2.488 1.00 0.00 C ATOM 15 C VAL A 2 -4.272 0.074 2.618 1.00 0.00 C ATOM 16 O VAL A 2 -4.973 -0.214 1.648 1.00 0.00 O ATOM 17 CB VAL A 2 -2.147 -1.244 2.700 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.485 -1.774 4.085 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.628 -2.205 1.622 1.00 0.00 C ATOM 0 H VAL A 2 -1.512 0.736 4.075 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.499 0.506 1.487 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.063 -1.162 2.624 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.047 -2.764 4.213 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.083 -1.099 4.841 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.567 -1.839 4.195 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.189 -3.188 1.789 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.715 -2.281 1.661 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.326 -1.834 0.643 1.00 0.00 H new ATOM 29 N SER A 3 -4.773 0.326 3.823 1.00 0.00 N ATOM 30 CA SER A 3 -6.208 0.280 4.079 1.00 0.00 C ATOM 31 C SER A 3 -6.945 1.312 3.232 1.00 0.00 C ATOM 32 O SER A 3 -8.083 1.092 2.819 1.00 0.00 O ATOM 33 CB SER A 3 -6.490 0.524 5.562 1.00 0.00 C ATOM 34 OG SER A 3 -6.136 -0.605 6.342 1.00 0.00 O ATOM 0 H SER A 3 -4.207 0.564 4.637 1.00 0.00 H new ATOM 0 HA SER A 3 -6.569 -0.711 3.806 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.931 1.395 5.903 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.547 0.749 5.702 1.00 0.00 H new ATOM 0 HG SER A 3 -6.325 -0.422 7.286 1.00 0.00 H new ATOM 40 N ALA A 4 -6.287 2.439 2.976 1.00 0.00 N ATOM 41 CA ALA A 4 -6.881 3.504 2.178 1.00 0.00 C ATOM 42 C ALA A 4 -6.282 3.547 0.774 1.00 0.00 C ATOM 43 O ALA A 4 -6.366 4.564 0.085 1.00 0.00 O ATOM 44 CB ALA A 4 -6.697 4.847 2.871 1.00 0.00 C ATOM 0 H ALA A 4 -5.344 2.637 3.310 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.947 3.296 2.082 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.145 5.634 2.264 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.181 4.822 3.848 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.633 5.048 2.998 1.00 0.00 H new ATOM 50 N CYS A 5 -5.680 2.437 0.353 1.00 0.00 N ATOM 51 CA CYS A 5 -5.072 2.354 -0.968 1.00 0.00 C ATOM 52 C CYS A 5 -6.137 2.196 -2.048 1.00 0.00 C ATOM 53 O CYS A 5 -7.096 1.441 -1.883 1.00 0.00 O ATOM 54 CB CYS A 5 -4.091 1.181 -1.025 1.00 0.00 C ATOM 55 SG CYS A 5 -3.304 0.940 -2.649 1.00 0.00 S ATOM 0 H CYS A 5 -5.601 1.585 0.908 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.530 3.282 -1.152 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.313 1.336 -0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.619 0.268 -0.751 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.177 0.310 -2.496 1.00 0.00 H new ATOM 60 N ALA A 6 -5.960 2.910 -3.154 1.00 0.00 N ATOM 61 CA ALA A 6 -6.904 2.849 -4.262 1.00 0.00 C ATOM 62 C ALA A 6 -6.473 1.814 -5.297 1.00 0.00 C ATOM 63 O ALA A 6 -7.295 1.312 -6.063 1.00 0.00 O ATOM 64 CB ALA A 6 -7.044 4.218 -4.911 1.00 0.00 C ATOM 0 H ALA A 6 -5.171 3.538 -3.307 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.872 2.545 -3.864 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.752 4.158 -5.737 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.406 4.935 -4.174 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.074 4.543 -5.287 1.00 0.00 H new ATOM 70 N LEU A 7 -5.181 1.498 -5.315 1.00 0.00 N ATOM 71 CA LEU A 7 -4.647 0.523 -6.259 1.00 0.00 C ATOM 72 C LEU A 7 -5.124 -0.889 -5.915 1.00 0.00 C ATOM 73 O LEU A 7 -5.076 -1.301 -4.757 1.00 0.00 O ATOM 74 CB LEU A 7 -3.119 0.569 -6.264 1.00 0.00 C ATOM 75 CG LEU A 7 -2.510 1.732 -7.049 1.00 0.00 C ATOM 76 CD1 LEU A 7 -1.342 2.340 -6.289 1.00 0.00 C ATOM 77 CD2 LEU A 7 -2.064 1.267 -8.428 1.00 0.00 C ATOM 0 H LEU A 7 -4.486 1.903 -4.687 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.015 0.780 -7.253 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.769 0.623 -5.233 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.744 -0.366 -6.679 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.274 2.499 -7.172 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.923 3.165 -6.865 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.689 2.710 -5.324 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.575 1.581 -6.132 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.633 2.107 -8.973 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.317 0.481 -8.323 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.923 0.880 -8.977 1.00 0.00 H new ATOM 89 N PRO A 8 -5.589 -1.652 -6.921 1.00 0.00 N ATOM 90 CA PRO A 8 -6.071 -3.020 -6.715 1.00 0.00 C ATOM 91 C PRO A 8 -4.931 -4.020 -6.571 1.00 0.00 C ATOM 92 O PRO A 8 -3.965 -3.990 -7.335 1.00 0.00 O ATOM 93 CB PRO A 8 -6.870 -3.297 -7.986 1.00 0.00 C ATOM 94 CG PRO A 8 -6.200 -2.477 -9.033 1.00 0.00 C ATOM 95 CD PRO A 8 -5.683 -1.243 -8.338 1.00 0.00 C ATOM 0 HA PRO A 8 -6.650 -3.120 -5.797 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.855 -4.357 -8.241 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.916 -3.013 -7.868 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.385 -3.031 -9.498 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.899 -2.212 -9.826 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.713 -0.938 -8.732 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.359 -0.398 -8.467 1.00 0.00 H new ATOM 103 N LYS A 9 -5.047 -4.909 -5.590 1.00 0.00 N ATOM 104 CA LYS A 9 -4.024 -5.919 -5.347 1.00 0.00 C ATOM 105 C LYS A 9 -2.667 -5.272 -5.084 1.00 0.00 C ATOM 106 O LYS A 9 -1.623 -5.852 -5.383 1.00 0.00 O ATOM 107 CB LYS A 9 -3.924 -6.871 -6.541 1.00 0.00 C ATOM 108 CG LYS A 9 -5.249 -7.513 -6.919 1.00 0.00 C ATOM 109 CD LYS A 9 -5.395 -8.894 -6.300 1.00 0.00 C ATOM 110 CE LYS A 9 -5.628 -8.811 -4.801 1.00 0.00 C ATOM 111 NZ LYS A 9 -4.372 -9.019 -4.030 1.00 0.00 N ATOM 0 H LYS A 9 -5.840 -4.950 -4.950 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.313 -6.485 -4.461 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.537 -6.324 -7.400 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.202 -7.655 -6.311 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.070 -6.877 -6.589 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.321 -7.590 -8.004 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.227 -9.418 -6.770 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.497 -9.479 -6.498 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.049 -7.837 -4.553 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.363 -9.560 -4.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.280 -8.275 -3.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.399 -9.950 -3.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.558 -8.978 -4.675 1.00 0.00 H new ATOM 125 N CYS A 10 -2.691 -4.066 -4.523 1.00 0.00 N ATOM 126 CA CYS A 10 -1.464 -3.340 -4.219 1.00 0.00 C ATOM 127 C CYS A 10 -0.639 -4.080 -3.171 1.00 0.00 C ATOM 128 O CYS A 10 0.574 -4.235 -3.318 1.00 0.00 O ATOM 129 CB CYS A 10 -1.794 -1.932 -3.724 1.00 0.00 C ATOM 130 SG CYS A 10 -0.392 -0.769 -3.789 1.00 0.00 S ATOM 0 H CYS A 10 -3.547 -3.572 -4.270 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.875 -3.269 -5.133 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.612 -1.531 -4.322 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.152 -1.995 -2.696 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.840 0.442 -3.938 1.00 0.00 H new ATOM 135 N ALA A 11 -1.304 -4.534 -2.115 1.00 0.00 N ATOM 136 CA ALA A 11 -0.633 -5.258 -1.043 1.00 0.00 C ATOM 137 C ALA A 11 -0.014 -6.552 -1.558 1.00 0.00 C ATOM 138 O ALA A 11 -0.514 -7.157 -2.506 1.00 0.00 O ATOM 139 CB ALA A 11 -1.609 -5.551 0.086 1.00 0.00 C ATOM 0 H ALA A 11 -2.308 -4.413 -1.979 1.00 0.00 H new ATOM 0 HA ALA A 11 0.171 -4.629 -0.661 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.095 -6.092 0.880 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.001 -4.614 0.481 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.432 -6.158 -0.293 1.00 0.00 H new ATOM 145 N ALA A 12 1.078 -6.972 -0.927 1.00 0.00 N ATOM 146 CA ALA A 12 1.767 -8.195 -1.321 1.00 0.00 C ATOM 147 C ALA A 12 1.589 -9.291 -0.276 1.00 0.00 C ATOM 148 O ALA A 12 1.655 -10.479 -0.591 1.00 0.00 O ATOM 149 CB ALA A 12 3.245 -7.916 -1.550 1.00 0.00 C ATOM 0 H ALA A 12 1.505 -6.483 -0.140 1.00 0.00 H new ATOM 0 HA ALA A 12 1.325 -8.546 -2.253 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.748 -8.837 -1.844 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.357 -7.174 -2.340 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.690 -7.537 -0.630 1.00 0.00 H new ATOM 155 N ALA A 13 1.363 -8.886 0.970 1.00 0.00 N ATOM 156 CA ALA A 13 1.177 -9.834 2.059 1.00 0.00 C ATOM 157 C ALA A 13 0.711 -9.128 3.329 1.00 0.00 C ATOM 158 O ALA A 13 1.082 -9.514 4.437 1.00 0.00 O ATOM 159 CB ALA A 13 2.466 -10.599 2.320 1.00 0.00 C ATOM 0 H ALA A 13 1.305 -7.907 1.249 1.00 0.00 H new ATOM 0 HA ALA A 13 0.402 -10.541 1.763 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.312 -11.304 3.137 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.755 -11.143 1.421 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.256 -9.899 2.590 1.00 0.00 H new ATOM 165 N ALA A 14 -0.103 -8.091 3.159 1.00 0.00 N ATOM 166 CA ALA A 14 -0.619 -7.328 4.290 1.00 0.00 C ATOM 167 C ALA A 14 0.502 -6.581 5.004 1.00 0.00 C ATOM 168 O ALA A 14 0.726 -6.769 6.200 1.00 0.00 O ATOM 169 CB ALA A 14 -1.351 -8.246 5.259 1.00 0.00 C ATOM 0 H ALA A 14 -0.420 -7.760 2.248 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.324 -6.590 3.908 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.730 -7.662 6.098 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.184 -8.727 4.746 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.664 -9.007 5.628 1.00 0.00 H new ATOM 175 N ASN A 15 1.203 -5.730 4.262 1.00 0.00 N ATOM 176 CA ASN A 15 2.301 -4.951 4.823 1.00 0.00 C ATOM 177 C ASN A 15 2.284 -3.530 4.291 1.00 0.00 C ATOM 178 O ASN A 15 2.753 -3.250 3.188 1.00 0.00 O ATOM 179 CB ASN A 15 3.643 -5.614 4.512 1.00 0.00 C ATOM 180 CG ASN A 15 4.802 -4.926 5.206 1.00 0.00 C ATOM 181 OD1 ASN A 15 4.774 -3.717 5.434 1.00 0.00 O ATOM 182 ND2 ASN A 15 5.832 -5.695 5.545 1.00 0.00 N ATOM 0 H ASN A 15 1.030 -5.562 3.271 1.00 0.00 H new ATOM 0 HA ASN A 15 2.170 -4.915 5.904 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.608 -6.659 4.819 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.810 -5.603 3.435 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.641 -5.287 6.013 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.813 -6.693 5.337 1.00 0.00 H new ATOM 189 N VAL A 16 1.742 -2.639 5.106 1.00 0.00 N ATOM 190 CA VAL A 16 1.646 -1.228 4.776 1.00 0.00 C ATOM 191 C VAL A 16 2.949 -0.707 4.168 1.00 0.00 C ATOM 192 O VAL A 16 2.932 0.085 3.226 1.00 0.00 O ATOM 193 CB VAL A 16 1.295 -0.433 6.049 1.00 0.00 C ATOM 194 CG1 VAL A 16 1.869 0.979 6.013 1.00 0.00 C ATOM 195 CG2 VAL A 16 -0.212 -0.394 6.250 1.00 0.00 C ATOM 0 H VAL A 16 1.355 -2.877 6.019 1.00 0.00 H new ATOM 0 HA VAL A 16 0.861 -1.097 4.031 1.00 0.00 H new ATOM 0 HB VAL A 16 1.751 -0.947 6.895 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.599 1.505 6.929 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.955 0.928 5.931 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.465 1.514 5.154 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.444 0.171 7.153 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.681 0.086 5.391 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.592 -1.411 6.350 1.00 0.00 H new ATOM 205 N ALA A 17 4.076 -1.158 4.712 1.00 0.00 N ATOM 206 CA ALA A 17 5.381 -0.738 4.218 1.00 0.00 C ATOM 207 C ALA A 17 5.516 -1.027 2.728 1.00 0.00 C ATOM 208 O ALA A 17 5.881 -0.149 1.945 1.00 0.00 O ATOM 209 CB ALA A 17 6.490 -1.428 4.997 1.00 0.00 C ATOM 0 H ALA A 17 4.111 -1.813 5.493 1.00 0.00 H new ATOM 0 HA ALA A 17 5.471 0.338 4.364 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.458 -1.104 4.616 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.410 -1.168 6.052 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.398 -2.508 4.882 1.00 0.00 H new ATOM 215 N ALA A 18 5.207 -2.260 2.340 1.00 0.00 N ATOM 216 CA ALA A 18 5.283 -2.659 0.942 1.00 0.00 C ATOM 217 C ALA A 18 4.348 -1.813 0.084 1.00 0.00 C ATOM 218 O ALA A 18 4.542 -1.683 -1.123 1.00 0.00 O ATOM 219 CB ALA A 18 4.949 -4.136 0.794 1.00 0.00 C ATOM 0 H ALA A 18 4.902 -2.998 2.974 1.00 0.00 H new ATOM 0 HA ALA A 18 6.303 -2.495 0.595 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.010 -4.419 -0.257 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.658 -4.729 1.372 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.939 -4.319 1.161 1.00 0.00 H new ATOM 225 N HIS A 19 3.330 -1.237 0.721 1.00 0.00 N ATOM 226 CA HIS A 19 2.364 -0.400 0.022 1.00 0.00 C ATOM 227 C HIS A 19 2.807 1.065 -0.001 1.00 0.00 C ATOM 228 O HIS A 19 3.048 1.632 -1.061 1.00 0.00 O ATOM 229 CB HIS A 19 0.979 -0.537 0.673 1.00 0.00 C ATOM 230 CG HIS A 19 0.145 0.707 0.592 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.108 1.623 1.558 1.00 0.00 N flip ATOM 232 CD2 HIS A 19 -0.456 1.115 -0.579 1.00 0.00 C flip ATOM 233 CE1 HIS A 19 -0.862 2.609 0.981 1.00 0.00 C flip ATOM 234 NE2 HIS A 19 -1.041 2.260 -0.300 1.00 0.00 N flip ATOM 0 H HIS A 19 3.155 -1.336 1.721 1.00 0.00 H new ATOM 0 HA HIS A 19 2.305 -0.741 -1.011 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.442 -1.355 0.193 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.106 -0.810 1.721 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.448 0.601 -1.529 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.240 3.497 1.465 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.566 2.814 -0.976 1.00 0.00 H new ATOM 242 N MET A 20 2.904 1.678 1.174 1.00 0.00 N ATOM 243 CA MET A 20 3.304 3.081 1.274 1.00 0.00 C ATOM 244 C MET A 20 4.577 3.368 0.472 1.00 0.00 C ATOM 245 O MET A 20 4.828 4.510 0.084 1.00 0.00 O ATOM 246 CB MET A 20 3.516 3.467 2.738 1.00 0.00 C ATOM 247 CG MET A 20 3.192 4.922 3.037 1.00 0.00 C ATOM 248 SD MET A 20 3.036 5.250 4.803 1.00 0.00 S ATOM 249 CE MET A 20 3.095 7.040 4.822 1.00 0.00 C ATOM 0 H MET A 20 2.712 1.229 2.069 1.00 0.00 H new ATOM 0 HA MET A 20 2.499 3.682 0.851 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.895 2.829 3.367 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.553 3.271 3.010 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.974 5.557 2.621 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.262 5.193 2.537 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.010 7.396 5.849 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.041 7.377 4.398 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.270 7.438 4.231 1.00 0.00 H new ATOM 259 N THR A 21 5.379 2.334 0.236 1.00 0.00 N ATOM 260 CA THR A 21 6.627 2.482 -0.511 1.00 0.00 C ATOM 261 C THR A 21 6.408 3.173 -1.858 1.00 0.00 C ATOM 262 O THR A 21 7.333 3.766 -2.414 1.00 0.00 O ATOM 263 CB THR A 21 7.277 1.114 -0.729 1.00 0.00 C ATOM 264 OG1 THR A 21 8.558 1.256 -1.315 1.00 0.00 O ATOM 265 CG2 THR A 21 6.463 0.200 -1.618 1.00 0.00 C ATOM 0 H THR A 21 5.188 1.383 0.551 1.00 0.00 H new ATOM 0 HA THR A 21 7.290 3.112 0.082 1.00 0.00 H new ATOM 0 HB THR A 21 7.344 0.664 0.262 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.958 0.371 -1.445 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.980 -0.753 -1.731 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.485 0.031 -1.167 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.336 0.663 -2.597 1.00 0.00 H new ATOM 273 N HIS A 22 5.188 3.091 -2.384 1.00 0.00 N ATOM 274 CA HIS A 22 4.869 3.712 -3.670 1.00 0.00 C ATOM 275 C HIS A 22 3.661 4.623 -3.549 1.00 0.00 C ATOM 276 O HIS A 22 3.565 5.648 -4.225 1.00 0.00 O ATOM 277 CB HIS A 22 4.586 2.643 -4.729 1.00 0.00 C ATOM 278 CG HIS A 22 3.848 1.444 -4.205 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.349 0.165 -4.306 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.649 1.327 -3.570 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.499 -0.683 -3.760 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.463 -0.007 -3.305 1.00 0.00 N ATOM 0 H HIS A 22 4.407 2.604 -1.944 1.00 0.00 H new ATOM 0 HA HIS A 22 5.733 4.304 -3.972 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.005 3.090 -5.536 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.531 2.315 -5.161 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.973 2.131 -3.322 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.630 -1.753 -3.696 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.654 -0.410 -2.832 1.00 0.00 H new ATOM 291 N CYS A 23 2.736 4.226 -2.697 1.00 0.00 N ATOM 292 CA CYS A 23 1.515 4.971 -2.481 1.00 0.00 C ATOM 293 C CYS A 23 1.720 6.080 -1.453 1.00 0.00 C ATOM 294 O CYS A 23 2.044 5.814 -0.296 1.00 0.00 O ATOM 295 CB CYS A 23 0.437 4.005 -2.013 1.00 0.00 C ATOM 296 SG CYS A 23 -0.429 3.128 -3.361 1.00 0.00 S ATOM 0 H CYS A 23 2.811 3.378 -2.136 1.00 0.00 H new ATOM 0 HA CYS A 23 1.212 5.446 -3.414 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.890 3.269 -1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.297 4.556 -1.425 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.391 2.409 -2.863 1.00 0.00 H new ATOM 301 N ALA A 24 1.526 7.322 -1.884 1.00 0.00 N ATOM 302 CA ALA A 24 1.688 8.471 -1.001 1.00 0.00 C ATOM 303 C ALA A 24 1.260 9.760 -1.694 1.00 0.00 C ATOM 304 O ALA A 24 1.867 10.813 -1.497 1.00 0.00 O ATOM 305 CB ALA A 24 3.131 8.576 -0.532 1.00 0.00 C ATOM 0 H ALA A 24 1.257 7.558 -2.839 1.00 0.00 H new ATOM 0 HA ALA A 24 1.045 8.325 -0.133 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.238 9.438 0.126 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.405 7.670 0.009 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.786 8.695 -1.395 1.00 0.00 H new ATOM 311 N LYS A 25 0.211 9.670 -2.505 1.00 0.00 N ATOM 312 CA LYS A 25 -0.299 10.830 -3.227 1.00 0.00 C ATOM 313 C LYS A 25 -1.757 11.096 -2.868 1.00 0.00 C ATOM 314 O LYS A 25 -2.539 10.124 -2.809 1.00 0.00 O ATOM 315 CB LYS A 25 -0.165 10.615 -4.736 1.00 0.00 C ATOM 316 CG LYS A 25 0.076 11.899 -5.514 1.00 0.00 C ATOM 317 CD LYS A 25 0.403 11.614 -6.971 1.00 0.00 C ATOM 318 CE LYS A 25 -0.825 11.756 -7.854 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.807 10.793 -8.990 1.00 0.00 N ATOM 320 OXT LYS A 25 -2.104 12.276 -2.647 1.00 1.00 O ATOM 0 H LYS A 25 -0.302 8.806 -2.679 1.00 0.00 H new ATOM 0 HA LYS A 25 0.292 11.698 -2.936 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.658 9.926 -4.925 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.072 10.139 -5.109 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.809 12.533 -5.456 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.896 12.454 -5.058 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.179 12.299 -7.312 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.805 10.605 -7.064 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.722 11.596 -7.256 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.878 12.773 -8.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.662 10.922 -9.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.036 10.962 -9.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.783 9.821 -8.621 1.00 0.00 H new