USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 133 hydrogens (7 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 NoAdj-H: A 16 HYP H : A 16 HYP N : A 15 ASN C :(H bumps) USER MOD Single : A 1 ILE N :NH3+ 180:sc= -0.336 (180deg=-0.336) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0278 USER MOD Single : A 8 ASN : amide:sc= -2.04! C(o=-2!,f=-4.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.117 K(o=-0.12,f=-0.95) USER MOD Single : A 15 ASN : amide:sc= 0.925 K(o=0.92,f=-1) USER MOD Single : A 16 HYP OD1 : rot 37:sc= 1.23 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.064) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.663 3.560 -6.167 1.00 5.52 N ATOM 2 CA ILE A 1 3.469 2.129 -5.853 1.00 4.76 C ATOM 3 C ILE A 1 4.671 1.592 -5.092 1.00 4.28 C ATOM 4 O ILE A 1 5.801 2.026 -5.317 1.00 4.66 O ATOM 5 CB ILE A 1 3.253 1.285 -7.129 1.00 4.92 C ATOM 6 CG1 ILE A 1 4.434 1.447 -8.092 1.00 5.29 C ATOM 7 CG2 ILE A 1 1.947 1.679 -7.808 1.00 5.46 C ATOM 8 CD1 ILE A 1 4.344 0.565 -9.319 1.00 5.64 C ATOM 0 H1 ILE A 1 2.836 3.917 -6.687 1.00 5.52 H new ATOM 0 H2 ILE A 1 3.775 4.097 -5.284 1.00 5.52 H new ATOM 0 H3 ILE A 1 4.515 3.675 -6.752 1.00 5.52 H new ATOM 0 HA ILE A 1 2.573 2.050 -5.237 1.00 4.76 H new ATOM 0 HB ILE A 1 3.191 0.235 -6.843 1.00 4.92 H new ATOM 0 HG12 ILE A 1 4.494 2.489 -8.408 1.00 5.29 H new ATOM 0 HG13 ILE A 1 5.358 1.222 -7.560 1.00 5.29 H new ATOM 0 HG21 ILE A 1 1.807 1.077 -8.706 1.00 5.46 H new ATOM 0 HG22 ILE A 1 1.116 1.509 -7.124 1.00 5.46 H new ATOM 0 HG23 ILE A 1 1.983 2.734 -8.081 1.00 5.46 H new ATOM 0 HD11 ILE A 1 5.214 0.734 -9.953 1.00 5.64 H new ATOM 0 HD12 ILE A 1 4.316 -0.481 -9.014 1.00 5.64 H new ATOM 0 HD13 ILE A 1 3.438 0.806 -9.874 1.00 5.64 H new ATOM 22 N ARG A 2 4.429 0.658 -4.186 1.00 3.61 N ATOM 23 CA ARG A 2 5.486 0.094 -3.365 1.00 3.19 C ATOM 24 C ARG A 2 5.346 -1.416 -3.295 1.00 2.62 C ATOM 25 O ARG A 2 4.251 -1.953 -3.448 1.00 2.55 O ATOM 26 CB ARG A 2 5.443 0.681 -1.948 1.00 2.96 C ATOM 27 CG ARG A 2 5.686 2.182 -1.888 1.00 3.63 C ATOM 28 CD ARG A 2 7.093 2.543 -2.344 1.00 4.28 C ATOM 29 NE ARG A 2 8.117 1.921 -1.505 1.00 4.45 N ATOM 30 CZ ARG A 2 9.386 2.320 -1.454 1.00 5.13 C ATOM 31 NH1 ARG A 2 9.794 3.345 -2.196 1.00 5.70 N ATOM 32 NH2 ARG A 2 10.247 1.693 -0.658 1.00 5.55 N ATOM 0 H ARG A 2 3.503 0.273 -4.001 1.00 3.61 H new ATOM 0 HA ARG A 2 6.443 0.347 -3.821 1.00 3.19 H new ATOM 0 HB2 ARG A 2 4.471 0.464 -1.506 1.00 2.96 H new ATOM 0 HB3 ARG A 2 6.191 0.178 -1.335 1.00 2.96 H new ATOM 0 HG2 ARG A 2 4.957 2.694 -2.516 1.00 3.63 H new ATOM 0 HG3 ARG A 2 5.532 2.535 -0.868 1.00 3.63 H new ATOM 0 HD2 ARG A 2 7.231 2.228 -3.378 1.00 4.28 H new ATOM 0 HD3 ARG A 2 7.215 3.626 -2.322 1.00 4.28 H new ATOM 0 HE ARG A 2 7.841 1.131 -0.922 1.00 4.45 H new ATOM 0 HH11 ARG A 2 9.134 3.828 -2.806 1.00 5.70 H new ATOM 0 HH12 ARG A 2 10.767 3.649 -2.155 1.00 5.70 H new ATOM 0 HH21 ARG A 2 9.935 0.907 -0.087 1.00 5.55 H new ATOM 0 HH22 ARG A 2 11.220 1.998 -0.618 1.00 5.55 H new ATOM 46 N ASP A 3 6.458 -2.095 -3.054 1.00 2.41 N ATOM 47 CA ASP A 3 6.459 -3.551 -2.938 1.00 1.97 C ATOM 48 C ASP A 3 6.343 -3.940 -1.477 1.00 1.47 C ATOM 49 O ASP A 3 6.392 -5.108 -1.089 1.00 1.52 O ATOM 50 CB ASP A 3 7.724 -4.138 -3.572 1.00 2.23 C ATOM 51 CG ASP A 3 7.712 -5.651 -3.623 1.00 2.54 C ATOM 52 OD1 ASP A 3 6.866 -6.217 -4.344 1.00 2.56 O ATOM 53 OD2 ASP A 3 8.564 -6.282 -2.959 1.00 2.93 O ATOM 0 H ASP A 3 7.374 -1.663 -2.934 1.00 2.41 H new ATOM 0 HA ASP A 3 5.603 -3.959 -3.476 1.00 1.97 H new ATOM 0 HB2 ASP A 3 7.832 -3.747 -4.584 1.00 2.23 H new ATOM 0 HB3 ASP A 3 8.595 -3.806 -3.007 1.00 2.23 H new ATOM 58 N GLU A 4 6.161 -2.918 -0.691 1.00 1.25 N ATOM 59 CA GLU A 4 5.948 -3.030 0.738 1.00 0.88 C ATOM 60 C GLU A 4 4.542 -2.570 1.059 1.00 0.63 C ATOM 61 O GLU A 4 4.221 -2.215 2.191 1.00 0.55 O ATOM 62 CB GLU A 4 6.930 -2.143 1.470 1.00 1.18 C ATOM 63 CG GLU A 4 8.385 -2.542 1.310 1.00 1.47 C ATOM 64 CD GLU A 4 9.326 -1.438 1.740 1.00 2.33 C ATOM 65 OE1 GLU A 4 9.935 -1.553 2.823 1.00 2.66 O ATOM 66 OE2 GLU A 4 9.447 -0.435 0.999 1.00 3.19 O ATOM 0 H GLU A 4 6.155 -1.955 -1.027 1.00 1.25 H new ATOM 0 HA GLU A 4 6.090 -4.065 1.048 1.00 0.88 H new ATOM 0 HB2 GLU A 4 6.807 -1.119 1.117 1.00 1.18 H new ATOM 0 HB3 GLU A 4 6.681 -2.146 2.531 1.00 1.18 H new ATOM 0 HG2 GLU A 4 8.582 -3.437 1.900 1.00 1.47 H new ATOM 0 HG3 GLU A 4 8.578 -2.798 0.268 1.00 1.47 H new ATOM 73 N CYS A 5 3.718 -2.584 0.038 1.00 0.67 N ATOM 74 CA CYS A 5 2.404 -1.960 0.080 1.00 0.59 C ATOM 75 C CYS A 5 1.504 -2.588 1.140 1.00 0.48 C ATOM 76 O CYS A 5 0.621 -1.924 1.676 1.00 0.51 O ATOM 77 CB CYS A 5 1.744 -2.046 -1.295 1.00 0.74 C ATOM 78 SG CYS A 5 0.421 -0.823 -1.552 1.00 1.22 S ATOM 0 H CYS A 5 3.936 -3.030 -0.853 1.00 0.67 H new ATOM 0 HA CYS A 5 2.543 -0.914 0.353 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.506 -1.910 -2.063 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.332 -3.046 -1.428 1.00 0.74 H new ATOM 83 N CYS A 6 1.745 -3.851 1.465 1.00 0.47 N ATOM 84 CA CYS A 6 0.936 -4.539 2.462 1.00 0.51 C ATOM 85 C CYS A 6 1.220 -3.972 3.846 1.00 0.37 C ATOM 86 O CYS A 6 0.321 -3.852 4.683 1.00 0.47 O ATOM 87 CB CYS A 6 1.210 -6.045 2.443 1.00 0.67 C ATOM 88 SG CYS A 6 0.197 -6.997 3.623 1.00 0.93 S ATOM 0 H CYS A 6 2.489 -4.417 1.056 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.115 -4.380 2.220 1.00 0.51 H new ATOM 0 HB2 CYS A 6 1.030 -6.424 1.437 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.264 -6.215 2.664 1.00 0.67 H new ATOM 93 N SER A 7 2.474 -3.609 4.074 1.00 0.26 N ATOM 94 CA SER A 7 2.891 -3.023 5.326 1.00 0.30 C ATOM 95 C SER A 7 2.613 -1.532 5.335 1.00 0.25 C ATOM 96 O SER A 7 2.278 -0.953 6.368 1.00 0.36 O ATOM 97 CB SER A 7 4.387 -3.220 5.493 1.00 0.42 C ATOM 98 OG SER A 7 4.822 -4.397 4.829 1.00 1.13 O ATOM 0 H SER A 7 3.226 -3.715 3.393 1.00 0.26 H new ATOM 0 HA SER A 7 2.339 -3.504 6.134 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.918 -2.356 5.094 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.633 -3.284 6.553 1.00 0.42 H new ATOM 0 HG SER A 7 5.789 -4.502 4.949 1.00 1.13 H new ATOM 104 N ASN A 8 2.735 -0.922 4.165 1.00 0.17 N ATOM 105 CA ASN A 8 2.822 0.518 4.071 1.00 0.19 C ATOM 106 C ASN A 8 1.437 1.151 4.036 1.00 0.15 C ATOM 107 O ASN A 8 0.715 1.031 3.043 1.00 0.13 O ATOM 108 CB ASN A 8 3.628 0.913 2.829 1.00 0.28 C ATOM 109 CG ASN A 8 3.754 2.416 2.656 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.618 3.183 3.608 1.00 1.79 O ATOM 111 ND2 ASN A 8 4.049 2.845 1.442 1.00 1.48 N ATOM 0 H ASN A 8 2.776 -1.408 3.269 1.00 0.17 H new ATOM 0 HA ASN A 8 3.334 0.891 4.958 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.624 0.476 2.895 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.152 0.490 1.944 1.00 0.28 H new ATOM 0 HD21 ASN A 8 4.172 3.843 1.270 1.00 1.48 H new ATOM 0 HD22 ASN A 8 4.154 2.178 0.677 1.00 1.48 H new ATOM 118 N PRO A 9 1.062 1.857 5.117 1.00 0.21 N ATOM 119 CA PRO A 9 -0.253 2.487 5.257 1.00 0.25 C ATOM 120 C PRO A 9 -0.513 3.502 4.164 1.00 0.22 C ATOM 121 O PRO A 9 -1.591 3.558 3.580 1.00 0.26 O ATOM 122 CB PRO A 9 -0.146 3.193 6.608 1.00 0.36 C ATOM 123 CG PRO A 9 1.296 3.383 6.825 1.00 0.76 C ATOM 124 CD PRO A 9 1.902 2.132 6.295 1.00 0.32 C ATOM 0 HA PRO A 9 -1.069 1.767 5.189 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.673 4.147 6.597 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -0.589 2.593 7.403 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.667 4.262 6.298 1.00 0.76 H new ATOM 0 HG3 PRO A 9 1.527 3.523 7.881 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.949 2.269 6.026 1.00 0.32 H new ATOM 0 HD3 PRO A 9 1.863 1.321 7.022 1.00 0.32 H new ATOM 132 N ALA A 10 0.499 4.295 3.905 1.00 0.23 N ATOM 133 CA ALA A 10 0.446 5.319 2.870 1.00 0.28 C ATOM 134 C ALA A 10 0.252 4.722 1.473 1.00 0.20 C ATOM 135 O ALA A 10 -0.166 5.422 0.552 1.00 0.22 O ATOM 136 CB ALA A 10 1.709 6.166 2.909 1.00 0.41 C ATOM 0 H ALA A 10 1.388 4.254 4.403 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.421 5.947 3.076 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.660 6.929 2.132 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.795 6.646 3.884 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.578 5.531 2.740 1.00 0.41 H new ATOM 142 N CYS A 11 0.534 3.431 1.311 1.00 0.16 N ATOM 143 CA CYS A 11 0.432 2.812 0.007 1.00 0.19 C ATOM 144 C CYS A 11 -0.957 2.285 -0.061 1.00 0.16 C ATOM 145 O CYS A 11 -1.728 2.521 -0.995 1.00 0.21 O ATOM 146 CB CYS A 11 1.440 1.675 -0.151 1.00 0.27 C ATOM 147 SG CYS A 11 1.435 0.916 -1.808 1.00 0.58 S ATOM 0 H CYS A 11 0.831 2.806 2.061 1.00 0.16 H new ATOM 0 HA CYS A 11 0.648 3.523 -0.790 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.439 2.055 0.062 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.227 0.906 0.592 1.00 0.27 H new ATOM 152 N ARG A 12 -1.248 1.591 1.019 1.00 0.16 N ATOM 153 CA ARG A 12 -2.535 1.071 1.318 1.00 0.20 C ATOM 154 C ARG A 12 -3.642 2.115 1.185 1.00 0.16 C ATOM 155 O ARG A 12 -4.788 1.778 0.903 1.00 0.16 O ATOM 156 CB ARG A 12 -2.469 0.525 2.722 1.00 0.26 C ATOM 157 CG ARG A 12 -2.113 -0.943 2.771 1.00 0.41 C ATOM 158 CD ARG A 12 -1.403 -1.293 4.060 1.00 0.64 C ATOM 159 NE ARG A 12 -2.238 -1.049 5.238 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.928 -1.445 6.473 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.808 -2.122 6.698 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.757 -1.182 7.479 1.00 3.00 N ATOM 0 H ARG A 12 -0.553 1.373 1.733 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.790 0.292 0.600 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.731 1.091 3.291 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.432 0.676 3.210 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -3.019 -1.542 2.678 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.476 -1.194 1.923 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -1.109 -2.342 4.037 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.487 -0.707 4.139 1.00 0.64 H new ATOM 0 HE ARG A 12 -3.114 -0.543 5.105 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.180 -2.341 5.924 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.575 -2.423 7.644 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -3.627 -0.679 7.305 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.523 -1.484 8.425 1.00 3.00 H new ATOM 176 N TYR A 13 -3.282 3.379 1.385 1.00 0.18 N ATOM 177 CA TYR A 13 -4.199 4.496 1.243 1.00 0.22 C ATOM 178 C TYR A 13 -4.942 4.449 -0.093 1.00 0.23 C ATOM 179 O TYR A 13 -6.128 4.776 -0.166 1.00 0.31 O ATOM 180 CB TYR A 13 -3.413 5.795 1.362 1.00 0.29 C ATOM 181 CG TYR A 13 -4.262 7.021 1.434 1.00 0.46 C ATOM 182 CD1 TYR A 13 -4.999 7.284 2.565 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.330 7.904 0.378 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.790 8.401 2.650 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.120 9.032 0.448 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.818 9.301 1.544 1.00 0.89 C ATOM 187 OH TYR A 13 -6.641 10.400 1.672 1.00 1.11 O ATOM 0 H TYR A 13 -2.337 3.655 1.652 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.948 4.436 2.033 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.787 5.747 2.253 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.743 5.881 0.506 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -4.954 6.600 3.400 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.757 7.710 -0.516 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.379 8.595 3.535 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.171 9.703 -0.397 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.583 10.948 0.862 1.00 1.11 H new ATOM 197 N ASN A 14 -4.252 4.024 -1.144 1.00 0.24 N ATOM 198 CA ASN A 14 -4.850 3.976 -2.472 1.00 0.34 C ATOM 199 C ASN A 14 -4.976 2.523 -2.895 1.00 0.32 C ATOM 200 O ASN A 14 -5.450 2.198 -3.986 1.00 0.46 O ATOM 201 CB ASN A 14 -3.993 4.761 -3.472 1.00 0.48 C ATOM 202 CG ASN A 14 -4.653 4.910 -4.832 1.00 1.36 C ATOM 203 OD1 ASN A 14 -5.877 4.951 -4.941 1.00 2.20 O ATOM 204 ND2 ASN A 14 -3.846 5.000 -5.875 1.00 2.15 N ATOM 0 H ASN A 14 -3.283 3.709 -1.103 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.838 4.435 -2.450 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -3.785 5.751 -3.065 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -3.034 4.258 -3.593 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -4.234 5.108 -6.812 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -2.835 4.962 -5.743 1.00 2.15 H new ATOM 211 N ASN A 15 -4.571 1.655 -1.986 1.00 0.21 N ATOM 212 CA ASN A 15 -4.368 0.251 -2.291 1.00 0.29 C ATOM 213 C ASN A 15 -4.839 -0.648 -1.153 1.00 0.28 C ATOM 214 O ASN A 15 -4.047 -1.359 -0.538 1.00 0.47 O ATOM 215 CB ASN A 15 -2.888 0.041 -2.508 1.00 0.39 C ATOM 216 CG ASN A 15 -2.398 0.513 -3.864 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.145 0.532 -4.842 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.134 0.894 -3.930 1.00 1.75 N ATOM 0 H ASN A 15 -4.374 1.903 -1.017 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.947 -0.010 -3.177 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.337 0.568 -1.729 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.660 -1.019 -2.398 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -0.745 1.219 -4.815 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.548 0.863 -3.096 1.00 1.75 H new HETATM 225 N HYP A 16 -6.136 -0.636 -0.868 1.00 0.19 N HETATM 226 CA HYP A 16 -6.711 -1.342 0.290 1.00 0.28 C HETATM 227 C HYP A 16 -7.092 -2.773 -0.028 1.00 0.34 C HETATM 228 O HYP A 16 -7.405 -3.573 0.850 1.00 0.46 O HETATM 229 CB HYP A 16 -7.923 -0.466 0.545 1.00 0.30 C HETATM 230 CG HYP A 16 -7.983 0.643 -0.490 1.00 0.23 C HETATM 231 CD HYP A 16 -7.174 0.102 -1.614 1.00 0.16 C HETATM 232 OD1 HYP A 16 -7.301 1.803 -0.029 1.00 0.25 O HETATM 0 HD23 HYP A 16 -6.754 0.890 -2.239 1.00 0.16 H new HETATM 0 HD22 HYP A 16 -7.755 -0.548 -2.268 1.00 0.16 H new HETATM 0 HG HYP A 16 -9.011 0.913 -0.732 1.00 0.23 H new HETATM 0 HD1 HYP A 16 -6.507 1.535 0.480 1.00 0.25 H new HETATM 0 HB3 HYP A 16 -8.832 -1.066 0.502 1.00 0.30 H new HETATM 0 HB2 HYP A 16 -7.870 -0.039 1.546 1.00 0.30 H new HETATM 0 HA HYP A 16 -6.035 -1.457 1.138 1.00 0.28 H new ATOM 240 N HIS A 17 -7.031 -3.082 -1.299 1.00 0.31 N ATOM 241 CA HIS A 17 -7.290 -4.434 -1.780 1.00 0.40 C ATOM 242 C HIS A 17 -6.010 -5.044 -2.337 1.00 0.42 C ATOM 243 O HIS A 17 -6.043 -6.003 -3.103 1.00 0.63 O ATOM 244 CB HIS A 17 -8.406 -4.452 -2.841 1.00 0.64 C ATOM 245 CG HIS A 17 -8.092 -3.711 -4.111 1.00 1.31 C ATOM 246 ND1 HIS A 17 -7.486 -4.299 -5.198 1.00 1.98 N ATOM 247 CD2 HIS A 17 -8.332 -2.428 -4.471 1.00 2.33 C ATOM 248 CE1 HIS A 17 -7.366 -3.413 -6.168 1.00 2.86 C ATOM 249 NE2 HIS A 17 -7.872 -2.269 -5.753 1.00 3.07 N ATOM 0 H HIS A 17 -6.802 -2.413 -2.034 1.00 0.31 H new ATOM 0 HA HIS A 17 -7.631 -5.034 -0.936 1.00 0.40 H new ATOM 0 HB2 HIS A 17 -8.632 -5.489 -3.090 1.00 0.64 H new ATOM 0 HB3 HIS A 17 -9.309 -4.025 -2.404 1.00 0.64 H new ATOM 0 HD2 HIS A 17 -8.800 -1.669 -3.861 1.00 2.33 H new ATOM 0 HE1 HIS A 17 -6.927 -3.594 -7.138 1.00 2.86 H new ATOM 0 HE2 HIS A 17 -7.914 -1.407 -6.296 1.00 3.07 H new ATOM 258 N VAL A 18 -4.882 -4.475 -1.935 1.00 0.43 N ATOM 259 CA VAL A 18 -3.585 -4.919 -2.400 1.00 0.70 C ATOM 260 C VAL A 18 -3.072 -6.071 -1.550 1.00 0.93 C ATOM 261 O VAL A 18 -2.329 -6.936 -2.016 1.00 1.22 O ATOM 262 CB VAL A 18 -2.601 -3.730 -2.392 1.00 0.80 C ATOM 263 CG1 VAL A 18 -1.202 -4.139 -1.984 1.00 1.27 C ATOM 264 CG2 VAL A 18 -2.579 -3.074 -3.754 1.00 1.17 C ATOM 0 H VAL A 18 -4.845 -3.695 -1.279 1.00 0.43 H new ATOM 0 HA VAL A 18 -3.676 -5.288 -3.422 1.00 0.70 H new ATOM 0 HB VAL A 18 -2.954 -3.019 -1.646 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -0.550 -3.266 -1.995 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -1.225 -4.562 -0.980 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -0.822 -4.884 -2.683 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -1.883 -2.235 -3.743 1.00 1.17 H new ATOM 0 HG22 VAL A 18 -2.261 -3.800 -4.502 1.00 1.17 H new ATOM 0 HG23 VAL A 18 -3.578 -2.713 -4.000 1.00 1.17 H new ATOM 274 N CYS A 19 -3.500 -6.085 -0.312 1.00 0.95 N ATOM 275 CA CYS A 19 -3.105 -7.122 0.620 1.00 1.29 C ATOM 276 C CYS A 19 -4.270 -7.473 1.537 1.00 1.66 C ATOM 277 O CYS A 19 -4.838 -8.578 1.388 1.00 2.01 O ATOM 278 CB CYS A 19 -1.894 -6.666 1.436 1.00 1.41 C ATOM 279 SG CYS A 19 -1.136 -7.980 2.447 1.00 1.55 S ATOM 280 OXT CYS A 19 -4.636 -6.630 2.381 1.00 2.28 O ATOM 0 H CYS A 19 -4.129 -5.384 0.080 1.00 0.95 H new ATOM 0 HA CYS A 19 -2.825 -8.014 0.060 1.00 1.29 H new ATOM 0 HB2 CYS A 19 -1.141 -6.267 0.756 1.00 1.41 H new ATOM 0 HB3 CYS A 19 -2.198 -5.849 2.091 1.00 1.41 H new TER 285 CYS A 19