USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 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+ 133:sc= -0.378 (180deg=-1.02) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0126 USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0.341 K(o=0.34,f=-1.6) USER MOD Single : A 16 HYP OD1 : rot 43:sc= 1.2 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.0037) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.796 1.248 -6.749 1.00 5.52 N ATOM 2 CA ILE A 1 1.822 0.106 -5.810 1.00 4.76 C ATOM 3 C ILE A 1 3.221 -0.085 -5.241 1.00 4.28 C ATOM 4 O ILE A 1 4.192 0.454 -5.767 1.00 4.66 O ATOM 5 CB ILE A 1 1.336 -1.204 -6.483 1.00 4.92 C ATOM 6 CG1 ILE A 1 2.132 -1.526 -7.758 1.00 5.29 C ATOM 7 CG2 ILE A 1 -0.146 -1.113 -6.801 1.00 5.46 C ATOM 8 CD1 ILE A 1 3.418 -2.293 -7.515 1.00 5.64 C ATOM 0 H1 ILE A 1 1.298 0.971 -7.619 1.00 5.52 H new ATOM 0 H2 ILE A 1 1.301 2.049 -6.307 1.00 5.52 H new ATOM 0 H3 ILE A 1 2.770 1.528 -6.982 1.00 5.52 H new ATOM 0 HA ILE A 1 1.134 0.337 -4.997 1.00 4.76 H new ATOM 0 HB ILE A 1 1.505 -2.016 -5.776 1.00 4.92 H new ATOM 0 HG12 ILE A 1 1.499 -2.105 -8.431 1.00 5.29 H new ATOM 0 HG13 ILE A 1 2.370 -0.593 -8.269 1.00 5.29 H new ATOM 0 HG21 ILE A 1 -0.474 -2.039 -7.273 1.00 5.46 H new ATOM 0 HG22 ILE A 1 -0.707 -0.957 -5.880 1.00 5.46 H new ATOM 0 HG23 ILE A 1 -0.322 -0.278 -7.479 1.00 5.46 H new ATOM 0 HD11 ILE A 1 3.916 -2.478 -8.466 1.00 5.64 H new ATOM 0 HD12 ILE A 1 4.074 -1.709 -6.870 1.00 5.64 H new ATOM 0 HD13 ILE A 1 3.189 -3.244 -7.034 1.00 5.64 H new ATOM 22 N ARG A 2 3.318 -0.851 -4.164 1.00 3.61 N ATOM 23 CA ARG A 2 4.597 -1.122 -3.527 1.00 3.19 C ATOM 24 C ARG A 2 4.717 -2.605 -3.213 1.00 2.62 C ATOM 25 O ARG A 2 3.711 -3.307 -3.109 1.00 2.55 O ATOM 26 CB ARG A 2 4.734 -0.311 -2.233 1.00 2.96 C ATOM 27 CG ARG A 2 4.769 1.191 -2.442 1.00 3.63 C ATOM 28 CD ARG A 2 5.998 1.618 -3.222 1.00 4.28 C ATOM 29 NE ARG A 2 6.057 3.066 -3.393 1.00 4.45 N ATOM 30 CZ ARG A 2 7.181 3.738 -3.629 1.00 5.13 C ATOM 31 NH1 ARG A 2 8.334 3.090 -3.736 1.00 5.70 N ATOM 32 NH2 ARG A 2 7.154 5.057 -3.759 1.00 5.55 N ATOM 0 H ARG A 2 2.521 -1.298 -3.711 1.00 3.61 H new ATOM 0 HA ARG A 2 5.393 -0.831 -4.212 1.00 3.19 H new ATOM 0 HB2 ARG A 2 3.901 -0.556 -1.574 1.00 2.96 H new ATOM 0 HB3 ARG A 2 5.646 -0.617 -1.721 1.00 2.96 H new ATOM 0 HG2 ARG A 2 3.872 1.506 -2.975 1.00 3.63 H new ATOM 0 HG3 ARG A 2 4.758 1.694 -1.475 1.00 3.63 H new ATOM 0 HD2 ARG A 2 6.894 1.277 -2.703 1.00 4.28 H new ATOM 0 HD3 ARG A 2 5.993 1.137 -4.200 1.00 4.28 H new ATOM 0 HE ARG A 2 5.186 3.593 -3.328 1.00 4.45 H new ATOM 0 HH11 ARG A 2 8.360 2.075 -3.637 1.00 5.70 H new ATOM 0 HH12 ARG A 2 9.195 3.607 -3.917 1.00 5.70 H new ATOM 0 HH21 ARG A 2 6.270 5.559 -3.678 1.00 5.55 H new ATOM 0 HH22 ARG A 2 8.017 5.569 -3.940 1.00 5.55 H new ATOM 46 N ASP A 3 5.947 -3.073 -3.060 1.00 2.41 N ATOM 47 CA ASP A 3 6.203 -4.464 -2.696 1.00 1.97 C ATOM 48 C ASP A 3 6.155 -4.614 -1.191 1.00 1.47 C ATOM 49 O ASP A 3 6.201 -5.705 -0.624 1.00 1.52 O ATOM 50 CB ASP A 3 7.556 -4.916 -3.259 1.00 2.23 C ATOM 51 CG ASP A 3 7.904 -6.345 -2.901 1.00 2.54 C ATOM 52 OD1 ASP A 3 7.345 -7.274 -3.522 1.00 2.56 O ATOM 53 OD2 ASP A 3 8.748 -6.550 -2.005 1.00 2.93 O ATOM 0 H ASP A 3 6.788 -2.509 -3.182 1.00 2.41 H new ATOM 0 HA ASP A 3 5.432 -5.102 -3.128 1.00 1.97 H new ATOM 0 HB2 ASP A 3 7.543 -4.813 -4.344 1.00 2.23 H new ATOM 0 HB3 ASP A 3 8.337 -4.254 -2.885 1.00 2.23 H new ATOM 58 N GLU A 4 6.037 -3.475 -0.574 1.00 1.25 N ATOM 59 CA GLU A 4 5.887 -3.346 0.861 1.00 0.88 C ATOM 60 C GLU A 4 4.512 -2.779 1.177 1.00 0.63 C ATOM 61 O GLU A 4 4.219 -2.402 2.307 1.00 0.55 O ATOM 62 CB GLU A 4 6.949 -2.405 1.393 1.00 1.18 C ATOM 63 CG GLU A 4 8.367 -2.932 1.260 1.00 1.47 C ATOM 64 CD GLU A 4 9.404 -1.847 1.460 1.00 2.33 C ATOM 65 OE1 GLU A 4 9.930 -1.713 2.584 1.00 2.66 O ATOM 66 OE2 GLU A 4 9.702 -1.119 0.489 1.00 3.19 O ATOM 0 H GLU A 4 6.042 -2.579 -1.062 1.00 1.25 H new ATOM 0 HA GLU A 4 5.995 -4.325 1.328 1.00 0.88 H new ATOM 0 HB2 GLU A 4 6.875 -1.455 0.864 1.00 1.18 H new ATOM 0 HB3 GLU A 4 6.745 -2.202 2.444 1.00 1.18 H new ATOM 0 HG2 GLU A 4 8.528 -3.724 1.991 1.00 1.47 H new ATOM 0 HG3 GLU A 4 8.496 -3.377 0.273 1.00 1.47 H new ATOM 73 N CYS A 5 3.680 -2.744 0.155 1.00 0.67 N ATOM 74 CA CYS A 5 2.399 -2.040 0.196 1.00 0.59 C ATOM 75 C CYS A 5 1.499 -2.530 1.327 1.00 0.48 C ATOM 76 O CYS A 5 0.761 -1.746 1.913 1.00 0.51 O ATOM 77 CB CYS A 5 1.674 -2.196 -1.138 1.00 0.74 C ATOM 78 SG CYS A 5 0.306 -1.021 -1.385 1.00 1.22 S ATOM 0 H CYS A 5 3.868 -3.204 -0.736 1.00 0.67 H new ATOM 0 HA CYS A 5 2.618 -0.989 0.383 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.394 -2.073 -1.947 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.284 -3.211 -1.210 1.00 0.74 H new ATOM 83 N CYS A 6 1.577 -3.814 1.643 1.00 0.47 N ATOM 84 CA CYS A 6 0.726 -4.399 2.671 1.00 0.51 C ATOM 85 C CYS A 6 1.094 -3.844 4.042 1.00 0.37 C ATOM 86 O CYS A 6 0.241 -3.695 4.917 1.00 0.47 O ATOM 87 CB CYS A 6 0.839 -5.925 2.672 1.00 0.67 C ATOM 88 SG CYS A 6 -0.230 -6.746 3.900 1.00 0.93 S ATOM 0 H CYS A 6 2.221 -4.472 1.203 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.307 -4.133 2.447 1.00 0.51 H new ATOM 0 HB2 CYS A 6 0.588 -6.298 1.679 1.00 0.67 H new ATOM 0 HB3 CYS A 6 1.875 -6.202 2.864 1.00 0.67 H new ATOM 93 N SER A 7 2.367 -3.533 4.215 1.00 0.26 N ATOM 94 CA SER A 7 2.845 -2.921 5.432 1.00 0.30 C ATOM 95 C SER A 7 2.630 -1.420 5.386 1.00 0.25 C ATOM 96 O SER A 7 2.368 -0.785 6.404 1.00 0.36 O ATOM 97 CB SER A 7 4.332 -3.176 5.569 1.00 0.42 C ATOM 98 OG SER A 7 4.692 -4.430 4.999 1.00 1.13 O ATOM 0 H SER A 7 3.092 -3.699 3.516 1.00 0.26 H new ATOM 0 HA SER A 7 2.298 -3.348 6.273 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.888 -2.377 5.078 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.612 -3.158 6.622 1.00 0.42 H new ATOM 0 HG SER A 7 5.657 -4.570 5.099 1.00 1.13 H new ATOM 104 N ASN A 8 2.734 -0.865 4.187 1.00 0.17 N ATOM 105 CA ASN A 8 2.833 0.554 4.014 1.00 0.19 C ATOM 106 C ASN A 8 1.465 1.217 4.024 1.00 0.15 C ATOM 107 O ASN A 8 0.707 1.097 3.061 1.00 0.13 O ATOM 108 CB ASN A 8 3.531 0.840 2.695 1.00 0.28 C ATOM 109 CG ASN A 8 5.043 0.772 2.799 1.00 0.90 C ATOM 110 OD1 ASN A 8 5.589 0.049 3.631 1.00 1.79 O ATOM 111 ND2 ASN A 8 5.732 1.527 1.957 1.00 1.48 N ATOM 0 H ASN A 8 2.751 -1.396 3.316 1.00 0.17 H new ATOM 0 HA ASN A 8 3.405 0.965 4.846 1.00 0.19 H new ATOM 0 HB2 ASN A 8 3.191 0.124 1.947 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.240 1.830 2.343 1.00 0.28 H new ATOM 0 HD21 ASN A 8 6.752 1.522 1.985 1.00 1.48 H new ATOM 0 HD22 ASN A 8 5.243 2.114 1.281 1.00 1.48 H new ATOM 118 N PRO A 9 1.147 1.961 5.094 1.00 0.21 N ATOM 119 CA PRO A 9 -0.150 2.624 5.257 1.00 0.25 C ATOM 120 C PRO A 9 -0.413 3.613 4.143 1.00 0.22 C ATOM 121 O PRO A 9 -1.518 3.723 3.622 1.00 0.26 O ATOM 122 CB PRO A 9 0.016 3.360 6.586 1.00 0.36 C ATOM 123 CG PRO A 9 1.468 3.531 6.750 1.00 0.76 C ATOM 124 CD PRO A 9 2.034 2.255 6.231 1.00 0.32 C ATOM 0 HA PRO A 9 -0.987 1.926 5.235 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.495 4.323 6.570 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -0.409 2.787 7.410 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.836 4.390 6.189 1.00 0.76 H new ATOM 0 HG3 PRO A 9 1.737 3.693 7.794 1.00 0.76 H new ATOM 0 HD2 PRO A 9 3.072 2.367 5.919 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.010 1.464 6.981 1.00 0.32 H new ATOM 132 N ALA A 10 0.636 4.321 3.800 1.00 0.23 N ATOM 133 CA ALA A 10 0.607 5.302 2.724 1.00 0.28 C ATOM 134 C ALA A 10 0.318 4.665 1.363 1.00 0.20 C ATOM 135 O ALA A 10 -0.166 5.337 0.455 1.00 0.22 O ATOM 136 CB ALA A 10 1.924 6.060 2.679 1.00 0.41 C ATOM 0 H ALA A 10 1.543 4.238 4.258 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.209 5.994 2.935 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.895 6.792 1.872 1.00 0.41 H new ATOM 0 HB2 ALA A 10 2.082 6.572 3.628 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.741 5.360 2.505 1.00 0.41 H new ATOM 142 N CYS A 11 0.593 3.368 1.218 1.00 0.16 N ATOM 143 CA CYS A 11 0.422 2.726 -0.065 1.00 0.19 C ATOM 144 C CYS A 11 -0.972 2.209 -0.056 1.00 0.16 C ATOM 145 O CYS A 11 -1.778 2.430 -0.961 1.00 0.21 O ATOM 146 CB CYS A 11 1.416 1.582 -0.260 1.00 0.27 C ATOM 147 SG CYS A 11 1.246 0.715 -1.857 1.00 0.58 S ATOM 0 H CYS A 11 0.929 2.759 1.964 1.00 0.16 H new ATOM 0 HA CYS A 11 0.602 3.423 -0.884 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.429 1.977 -0.178 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.288 0.862 0.548 1.00 0.27 H new ATOM 152 N ARG A 12 -1.225 1.544 1.055 1.00 0.16 N ATOM 153 CA ARG A 12 -2.499 1.030 1.412 1.00 0.20 C ATOM 154 C ARG A 12 -3.611 2.062 1.269 1.00 0.16 C ATOM 155 O ARG A 12 -4.742 1.720 0.935 1.00 0.16 O ATOM 156 CB ARG A 12 -2.395 0.561 2.841 1.00 0.26 C ATOM 157 CG ARG A 12 -2.055 -0.907 2.970 1.00 0.41 C ATOM 158 CD ARG A 12 -1.248 -1.172 4.225 1.00 0.64 C ATOM 159 NE ARG A 12 -1.890 -0.630 5.418 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.599 -1.004 6.662 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.717 -1.969 6.888 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.211 -0.419 7.682 1.00 3.00 N ATOM 0 H ARG A 12 -0.506 1.348 1.752 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.764 0.215 0.738 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.634 1.149 3.354 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.341 0.753 3.348 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.972 -1.495 2.993 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.490 -1.231 2.096 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -1.109 -2.246 4.346 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.256 -0.733 4.117 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.609 0.082 5.290 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.255 -2.431 6.105 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.501 -2.248 7.845 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -2.900 0.313 7.511 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -1.993 -0.701 8.638 1.00 3.00 H new ATOM 176 N TYR A 13 -3.269 3.320 1.518 1.00 0.18 N ATOM 177 CA TYR A 13 -4.196 4.431 1.407 1.00 0.22 C ATOM 178 C TYR A 13 -4.939 4.419 0.072 1.00 0.23 C ATOM 179 O TYR A 13 -6.111 4.786 0.005 1.00 0.31 O ATOM 180 CB TYR A 13 -3.420 5.734 1.561 1.00 0.29 C ATOM 181 CG TYR A 13 -4.281 6.935 1.781 1.00 0.46 C ATOM 182 CD1 TYR A 13 -4.790 7.205 3.031 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.591 7.787 0.742 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.590 8.297 3.248 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.393 8.890 0.946 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.858 9.174 2.169 1.00 0.89 C ATOM 187 OH TYR A 13 -6.697 10.238 2.420 1.00 1.11 O ATOM 0 H TYR A 13 -2.330 3.597 1.805 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.944 4.339 2.194 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.730 5.636 2.399 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.816 5.892 0.668 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -4.555 6.546 3.854 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -4.200 7.588 -0.245 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.009 8.485 4.226 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.648 9.529 0.114 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.805 10.769 1.604 1.00 1.11 H new ATOM 197 N ASN A 14 -4.263 3.984 -0.987 1.00 0.24 N ATOM 198 CA ASN A 14 -4.865 3.978 -2.313 1.00 0.34 C ATOM 199 C ASN A 14 -5.037 2.547 -2.772 1.00 0.32 C ATOM 200 O ASN A 14 -5.543 2.274 -3.862 1.00 0.46 O ATOM 201 CB ASN A 14 -3.991 4.737 -3.316 1.00 0.48 C ATOM 202 CG ASN A 14 -3.833 6.205 -2.975 1.00 1.36 C ATOM 203 OD1 ASN A 14 -4.651 7.037 -3.370 1.00 2.20 O ATOM 204 ND2 ASN A 14 -2.772 6.540 -2.255 1.00 2.15 N ATOM 0 H ASN A 14 -3.306 3.634 -0.952 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.834 4.475 -2.260 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -3.006 4.271 -3.356 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -4.427 4.646 -4.311 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -2.610 7.517 -2.009 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -2.117 5.821 -1.947 1.00 2.15 H new ATOM 211 N ASN A 15 -4.620 1.639 -1.909 1.00 0.21 N ATOM 212 CA ASN A 15 -4.429 0.251 -2.281 1.00 0.29 C ATOM 213 C ASN A 15 -4.887 -0.695 -1.180 1.00 0.28 C ATOM 214 O ASN A 15 -4.086 -1.427 -0.598 1.00 0.47 O ATOM 215 CB ASN A 15 -2.953 0.035 -2.532 1.00 0.39 C ATOM 216 CG ASN A 15 -2.465 0.634 -3.840 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.600 0.031 -4.902 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.861 1.809 -3.764 1.00 1.75 N ATOM 0 H ASN A 15 -4.405 1.843 -0.933 1.00 0.21 H new ATOM 0 HA ASN A 15 -5.022 0.040 -3.171 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.386 0.469 -1.709 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.746 -1.035 -2.532 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.487 2.246 -4.607 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -1.769 2.278 -2.863 1.00 1.75 H new HETATM 225 N HYP A 16 -6.180 -0.698 -0.883 1.00 0.19 N HETATM 226 CA HYP A 16 -6.751 -1.475 0.228 1.00 0.28 C HETATM 227 C HYP A 16 -7.161 -2.873 -0.187 1.00 0.34 C HETATM 228 O HYP A 16 -7.522 -3.712 0.635 1.00 0.46 O HETATM 229 CB HYP A 16 -7.945 -0.604 0.563 1.00 0.30 C HETATM 230 CG HYP A 16 -8.005 0.570 -0.396 1.00 0.23 C HETATM 231 CD HYP A 16 -7.221 0.096 -1.564 1.00 0.16 C HETATM 232 OD1 HYP A 16 -7.301 1.684 0.137 1.00 0.25 O HETATM 0 HD23 HYP A 16 -6.802 0.918 -2.144 1.00 0.16 H new HETATM 0 HD22 HYP A 16 -7.819 -0.505 -2.249 1.00 0.16 H new HETATM 0 HG HYP A 16 -9.031 0.869 -0.609 1.00 0.23 H new HETATM 0 HD1 HYP A 16 -6.460 1.379 0.536 1.00 0.25 H new HETATM 0 HB3 HYP A 16 -8.863 -1.188 0.497 1.00 0.30 H new HETATM 0 HB2 HYP A 16 -7.869 -0.245 1.589 1.00 0.30 H new HETATM 0 HA HYP A 16 -6.065 -1.659 1.055 1.00 0.28 H new ATOM 240 N HIS A 17 -7.087 -3.106 -1.474 1.00 0.31 N ATOM 241 CA HIS A 17 -7.339 -4.427 -2.043 1.00 0.40 C ATOM 242 C HIS A 17 -6.035 -5.059 -2.507 1.00 0.42 C ATOM 243 O HIS A 17 -6.033 -6.093 -3.170 1.00 0.63 O ATOM 244 CB HIS A 17 -8.325 -4.355 -3.214 1.00 0.64 C ATOM 245 CG HIS A 17 -9.761 -4.289 -2.799 1.00 1.31 C ATOM 246 ND1 HIS A 17 -10.622 -5.360 -2.905 1.00 1.98 N ATOM 247 CD2 HIS A 17 -10.492 -3.271 -2.287 1.00 2.33 C ATOM 248 CE1 HIS A 17 -11.819 -5.003 -2.476 1.00 2.86 C ATOM 249 NE2 HIS A 17 -11.766 -3.741 -2.096 1.00 3.07 N ATOM 0 H HIS A 17 -6.851 -2.393 -2.164 1.00 0.31 H new ATOM 0 HA HIS A 17 -7.783 -5.044 -1.262 1.00 0.40 H new ATOM 0 HB2 HIS A 17 -8.092 -3.478 -3.818 1.00 0.64 H new ATOM 0 HB3 HIS A 17 -8.181 -5.228 -3.850 1.00 0.64 H new ATOM 0 HD2 HIS A 17 -10.138 -2.274 -2.069 1.00 2.33 H new ATOM 0 HE1 HIS A 17 -12.693 -5.637 -2.442 1.00 2.86 H new ATOM 0 HE2 HIS A 17 -12.546 -3.202 -1.721 1.00 3.07 H new ATOM 258 N VAL A 18 -4.925 -4.430 -2.146 1.00 0.43 N ATOM 259 CA VAL A 18 -3.613 -4.916 -2.515 1.00 0.70 C ATOM 260 C VAL A 18 -3.194 -6.073 -1.619 1.00 0.93 C ATOM 261 O VAL A 18 -2.571 -7.038 -2.065 1.00 1.22 O ATOM 262 CB VAL A 18 -2.595 -3.761 -2.449 1.00 0.80 C ATOM 263 CG1 VAL A 18 -1.224 -4.231 -2.015 1.00 1.27 C ATOM 264 CG2 VAL A 18 -2.510 -3.071 -3.793 1.00 1.17 C ATOM 0 H VAL A 18 -4.914 -3.574 -1.592 1.00 0.43 H new ATOM 0 HA VAL A 18 -3.647 -5.291 -3.538 1.00 0.70 H new ATOM 0 HB VAL A 18 -2.947 -3.055 -1.697 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -0.541 -3.382 -1.983 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -1.290 -4.680 -1.024 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -0.851 -4.970 -2.724 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -1.789 -2.256 -3.738 1.00 1.17 H new ATOM 0 HG22 VAL A 18 -2.192 -3.787 -4.550 1.00 1.17 H new ATOM 0 HG23 VAL A 18 -3.489 -2.672 -4.060 1.00 1.17 H new ATOM 274 N CYS A 19 -3.577 -5.976 -0.369 1.00 0.95 N ATOM 275 CA CYS A 19 -3.264 -6.995 0.617 1.00 1.29 C ATOM 276 C CYS A 19 -4.539 -7.423 1.326 1.00 1.66 C ATOM 277 O CYS A 19 -4.960 -8.585 1.154 1.00 2.01 O ATOM 278 CB CYS A 19 -2.241 -6.468 1.628 1.00 1.41 C ATOM 279 SG CYS A 19 -1.613 -7.731 2.785 1.00 1.55 S ATOM 280 OXT CYS A 19 -5.141 -6.576 2.016 1.00 2.28 O ATOM 0 H CYS A 19 -4.114 -5.191 -0.002 1.00 0.95 H new ATOM 0 HA CYS A 19 -2.828 -7.857 0.112 1.00 1.29 H new ATOM 0 HB2 CYS A 19 -1.399 -6.038 1.085 1.00 1.41 H new ATOM 0 HB3 CYS A 19 -2.696 -5.661 2.201 1.00 1.41 H new TER 285 CYS A 19