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+ 148:sc= -0.227 (180deg=-0.424) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0631 USER MOD Single : A 8 ASN : amide:sc= -1.77! C(o=-1.8!,f=-4.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.42! K(o=-1.4!,f=-0.15) USER MOD Single : A 15 ASN : amide:sc= 0.57 K(o=0.57,f=-0.5) USER MOD Single : A 16 HYP OD1 : rot 52:sc= 1.09 USER MOD Single : A 17 HIS : no HD1:sc= -0.0348 X(o=-0.035,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.640 2.899 -5.818 1.00 5.52 N ATOM 2 CA ILE A 1 4.256 1.556 -5.784 1.00 4.76 C ATOM 3 C ILE A 1 5.264 1.462 -4.646 1.00 4.28 C ATOM 4 O ILE A 1 6.032 2.394 -4.407 1.00 4.66 O ATOM 5 CB ILE A 1 4.946 1.214 -7.124 1.00 4.92 C ATOM 6 CG1 ILE A 1 5.885 2.347 -7.561 1.00 5.29 C ATOM 7 CG2 ILE A 1 3.903 0.932 -8.195 1.00 5.46 C ATOM 8 CD1 ILE A 1 6.609 2.078 -8.864 1.00 5.64 C ATOM 0 H1 ILE A 1 3.413 3.152 -6.801 1.00 5.52 H new ATOM 0 H2 ILE A 1 2.768 2.895 -5.251 1.00 5.52 H new ATOM 0 H3 ILE A 1 4.305 3.596 -5.426 1.00 5.52 H new ATOM 0 HA ILE A 1 3.457 0.833 -5.619 1.00 4.76 H new ATOM 0 HB ILE A 1 5.549 0.317 -6.983 1.00 4.92 H new ATOM 0 HG12 ILE A 1 5.307 3.266 -7.661 1.00 5.29 H new ATOM 0 HG13 ILE A 1 6.622 2.518 -6.776 1.00 5.29 H new ATOM 0 HG21 ILE A 1 4.402 0.692 -9.134 1.00 5.46 H new ATOM 0 HG22 ILE A 1 3.284 0.089 -7.887 1.00 5.46 H new ATOM 0 HG23 ILE A 1 3.275 1.812 -8.332 1.00 5.46 H new ATOM 0 HD11 ILE A 1 7.252 2.924 -9.104 1.00 5.64 H new ATOM 0 HD12 ILE A 1 7.216 1.178 -8.764 1.00 5.64 H new ATOM 0 HD13 ILE A 1 5.881 1.938 -9.663 1.00 5.64 H new ATOM 22 N ARG A 2 5.239 0.344 -3.935 1.00 3.61 N ATOM 23 CA ARG A 2 6.143 0.125 -2.819 1.00 3.19 C ATOM 24 C ARG A 2 6.270 -1.371 -2.553 1.00 2.62 C ATOM 25 O ARG A 2 5.310 -2.119 -2.727 1.00 2.55 O ATOM 26 CB ARG A 2 5.626 0.845 -1.562 1.00 2.96 C ATOM 27 CG ARG A 2 6.649 0.939 -0.444 1.00 3.63 C ATOM 28 CD ARG A 2 7.838 1.795 -0.841 1.00 4.28 C ATOM 29 NE ARG A 2 8.904 1.721 0.149 1.00 4.45 N ATOM 30 CZ ARG A 2 9.760 2.710 0.399 1.00 5.13 C ATOM 31 NH1 ARG A 2 9.660 3.863 -0.255 1.00 5.70 N ATOM 32 NH2 ARG A 2 10.717 2.542 1.301 1.00 5.55 N ATOM 0 H ARG A 2 4.598 -0.429 -4.114 1.00 3.61 H new ATOM 0 HA ARG A 2 7.123 0.531 -3.069 1.00 3.19 H new ATOM 0 HB2 ARG A 2 5.308 1.851 -1.836 1.00 2.96 H new ATOM 0 HB3 ARG A 2 4.744 0.322 -1.192 1.00 2.96 H new ATOM 0 HG2 ARG A 2 6.179 1.359 0.445 1.00 3.63 H new ATOM 0 HG3 ARG A 2 6.993 -0.061 -0.180 1.00 3.63 H new ATOM 0 HD2 ARG A 2 8.216 1.467 -1.809 1.00 4.28 H new ATOM 0 HD3 ARG A 2 7.519 2.831 -0.957 1.00 4.28 H new ATOM 0 HE ARG A 2 9.001 0.858 0.684 1.00 4.45 H new ATOM 0 HH11 ARG A 2 8.926 3.992 -0.951 1.00 5.70 H new ATOM 0 HH12 ARG A 2 10.318 4.618 -0.061 1.00 5.70 H new ATOM 0 HH21 ARG A 2 10.796 1.657 1.802 1.00 5.55 H new ATOM 0 HH22 ARG A 2 11.374 3.298 1.494 1.00 5.55 H new ATOM 46 N ASP A 3 7.453 -1.804 -2.135 1.00 2.41 N ATOM 47 CA ASP A 3 7.694 -3.223 -1.871 1.00 1.97 C ATOM 48 C ASP A 3 7.184 -3.591 -0.493 1.00 1.47 C ATOM 49 O ASP A 3 7.167 -4.747 -0.076 1.00 1.52 O ATOM 50 CB ASP A 3 9.185 -3.545 -2.029 1.00 2.23 C ATOM 51 CG ASP A 3 9.515 -5.002 -1.773 1.00 2.54 C ATOM 52 OD1 ASP A 3 8.957 -5.879 -2.467 1.00 2.56 O ATOM 53 OD2 ASP A 3 10.357 -5.277 -0.892 1.00 2.93 O ATOM 0 H ASP A 3 8.258 -1.200 -1.971 1.00 2.41 H new ATOM 0 HA ASP A 3 7.147 -3.823 -2.598 1.00 1.97 H new ATOM 0 HB2 ASP A 3 9.502 -3.280 -3.038 1.00 2.23 H new ATOM 0 HB3 ASP A 3 9.759 -2.924 -1.341 1.00 2.23 H new ATOM 58 N GLU A 4 6.748 -2.565 0.178 1.00 1.25 N ATOM 59 CA GLU A 4 6.140 -2.661 1.486 1.00 0.88 C ATOM 60 C GLU A 4 4.682 -2.249 1.417 1.00 0.63 C ATOM 61 O GLU A 4 4.112 -1.798 2.397 1.00 0.55 O ATOM 62 CB GLU A 4 6.838 -1.746 2.472 1.00 1.18 C ATOM 63 CG GLU A 4 8.252 -2.158 2.830 1.00 1.47 C ATOM 64 CD GLU A 4 9.283 -1.686 1.828 1.00 2.33 C ATOM 65 OE1 GLU A 4 10.442 -2.132 1.917 1.00 2.66 O ATOM 66 OE2 GLU A 4 8.949 -0.855 0.956 1.00 3.19 O ATOM 0 H GLU A 4 6.804 -1.609 -0.174 1.00 1.25 H new ATOM 0 HA GLU A 4 6.228 -3.696 1.815 1.00 0.88 H new ATOM 0 HB2 GLU A 4 6.862 -0.738 2.057 1.00 1.18 H new ATOM 0 HB3 GLU A 4 6.246 -1.700 3.386 1.00 1.18 H new ATOM 0 HG2 GLU A 4 8.502 -1.759 3.813 1.00 1.47 H new ATOM 0 HG3 GLU A 4 8.299 -3.244 2.905 1.00 1.47 H new ATOM 73 N CYS A 5 4.092 -2.389 0.255 1.00 0.67 N ATOM 74 CA CYS A 5 2.774 -1.855 -0.014 1.00 0.59 C ATOM 75 C CYS A 5 1.691 -2.448 0.889 1.00 0.48 C ATOM 76 O CYS A 5 0.675 -1.802 1.144 1.00 0.51 O ATOM 77 CB CYS A 5 2.442 -2.082 -1.478 1.00 0.74 C ATOM 78 SG CYS A 5 2.460 -0.561 -2.478 1.00 1.22 S ATOM 0 H CYS A 5 4.512 -2.878 -0.536 1.00 0.67 H new ATOM 0 HA CYS A 5 2.793 -0.788 0.208 1.00 0.59 H new ATOM 0 HB2 CYS A 5 3.156 -2.790 -1.898 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.457 -2.542 -1.551 1.00 0.74 H new ATOM 83 N CYS A 6 1.909 -3.654 1.389 1.00 0.47 N ATOM 84 CA CYS A 6 0.932 -4.291 2.261 1.00 0.51 C ATOM 85 C CYS A 6 1.178 -3.877 3.709 1.00 0.37 C ATOM 86 O CYS A 6 0.273 -3.902 4.546 1.00 0.47 O ATOM 87 CB CYS A 6 0.993 -5.813 2.120 1.00 0.67 C ATOM 88 SG CYS A 6 -0.447 -6.677 2.828 1.00 0.93 S ATOM 0 H CYS A 6 2.746 -4.208 1.209 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.065 -3.964 1.966 1.00 0.51 H new ATOM 0 HB2 CYS A 6 1.074 -6.067 1.063 1.00 0.67 H new ATOM 0 HB3 CYS A 6 1.898 -6.177 2.606 1.00 0.67 H new ATOM 93 N SER A 7 2.408 -3.487 3.995 1.00 0.26 N ATOM 94 CA SER A 7 2.779 -3.008 5.310 1.00 0.30 C ATOM 95 C SER A 7 2.496 -1.520 5.437 1.00 0.25 C ATOM 96 O SER A 7 2.089 -1.034 6.491 1.00 0.36 O ATOM 97 CB SER A 7 4.267 -3.226 5.510 1.00 0.42 C ATOM 98 OG SER A 7 4.769 -4.171 4.575 1.00 1.13 O ATOM 0 H SER A 7 3.174 -3.494 3.322 1.00 0.26 H new ATOM 0 HA SER A 7 2.199 -3.551 6.056 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.796 -2.280 5.397 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.454 -3.577 6.525 1.00 0.42 H new ATOM 0 HG SER A 7 5.730 -4.296 4.720 1.00 1.13 H new ATOM 104 N ASN A 8 2.697 -0.813 4.338 1.00 0.17 N ATOM 105 CA ASN A 8 2.777 0.630 4.362 1.00 0.19 C ATOM 106 C ASN A 8 1.410 1.271 4.168 1.00 0.15 C ATOM 107 O ASN A 8 0.803 1.157 3.098 1.00 0.13 O ATOM 108 CB ASN A 8 3.750 1.119 3.282 1.00 0.28 C ATOM 109 CG ASN A 8 3.886 2.629 3.248 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.665 3.312 4.246 1.00 1.79 O ATOM 111 ND2 ASN A 8 4.267 3.160 2.096 1.00 1.48 N ATOM 0 H ASN A 8 2.808 -1.224 3.411 1.00 0.17 H new ATOM 0 HA ASN A 8 3.146 0.929 5.343 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.730 0.675 3.456 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.409 0.768 2.308 1.00 0.28 H new ATOM 0 HD21 ASN A 8 4.387 4.170 2.015 1.00 1.48 H new ATOM 0 HD22 ASN A 8 4.441 2.559 1.290 1.00 1.48 H new ATOM 118 N PRO A 9 0.918 1.966 5.207 1.00 0.21 N ATOM 119 CA PRO A 9 -0.367 2.667 5.177 1.00 0.25 C ATOM 120 C PRO A 9 -0.449 3.670 4.038 1.00 0.22 C ATOM 121 O PRO A 9 -1.530 3.967 3.538 1.00 0.26 O ATOM 122 CB PRO A 9 -0.380 3.400 6.518 1.00 0.36 C ATOM 123 CG PRO A 9 0.466 2.585 7.393 1.00 0.76 C ATOM 124 CD PRO A 9 1.579 2.126 6.513 1.00 0.32 C ATOM 0 HA PRO A 9 -1.205 1.987 5.024 1.00 0.25 H new ATOM 0 HB2 PRO A 9 0.011 4.413 6.420 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.392 3.486 6.913 1.00 0.36 H new ATOM 0 HG2 PRO A 9 0.840 3.165 8.236 1.00 0.76 H new ATOM 0 HG3 PRO A 9 -0.087 1.742 7.807 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.388 2.855 6.470 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.012 1.190 6.864 1.00 0.32 H new ATOM 132 N ALA A 10 0.702 4.191 3.639 1.00 0.23 N ATOM 133 CA ALA A 10 0.768 5.168 2.560 1.00 0.28 C ATOM 134 C ALA A 10 0.421 4.550 1.209 1.00 0.20 C ATOM 135 O ALA A 10 -0.049 5.246 0.311 1.00 0.22 O ATOM 136 CB ALA A 10 2.147 5.803 2.503 1.00 0.41 C ATOM 0 H ALA A 10 1.606 3.953 4.047 1.00 0.23 H new ATOM 0 HA ALA A 10 0.026 5.937 2.773 1.00 0.28 H new ATOM 0 HB1 ALA A 10 2.179 6.530 1.692 1.00 0.41 H new ATOM 0 HB2 ALA A 10 2.356 6.304 3.448 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.896 5.031 2.328 1.00 0.41 H new ATOM 142 N CYS A 11 0.628 3.244 1.059 1.00 0.16 N ATOM 143 CA CYS A 11 0.371 2.610 -0.214 1.00 0.19 C ATOM 144 C CYS A 11 -1.047 2.191 -0.146 1.00 0.16 C ATOM 145 O CYS A 11 -1.888 2.512 -0.986 1.00 0.21 O ATOM 146 CB CYS A 11 1.258 1.384 -0.441 1.00 0.27 C ATOM 147 SG CYS A 11 0.776 0.416 -1.913 1.00 0.58 S ATOM 0 H CYS A 11 0.966 2.621 1.793 1.00 0.16 H new ATOM 0 HA CYS A 11 0.583 3.293 -1.037 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.294 1.707 -0.548 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.214 0.743 0.439 1.00 0.27 H new ATOM 152 N ARG A 12 -1.270 1.506 0.954 1.00 0.16 N ATOM 153 CA ARG A 12 -2.535 1.001 1.351 1.00 0.20 C ATOM 154 C ARG A 12 -3.647 2.041 1.280 1.00 0.16 C ATOM 155 O ARG A 12 -4.793 1.708 0.992 1.00 0.16 O ATOM 156 CB ARG A 12 -2.372 0.484 2.754 1.00 0.26 C ATOM 157 CG ARG A 12 -2.028 -0.989 2.803 1.00 0.41 C ATOM 158 CD ARG A 12 -1.284 -1.329 4.071 1.00 0.64 C ATOM 159 NE ARG A 12 -2.077 -1.060 5.272 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.737 -1.468 6.496 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.640 -2.191 6.679 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.506 -1.178 7.534 1.00 3.00 N ATOM 0 H ARG A 12 -0.528 1.284 1.618 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.842 0.213 0.663 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.589 1.052 3.256 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.295 0.655 3.308 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.941 -1.581 2.743 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.419 -1.253 1.938 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -1.003 -2.382 4.053 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.360 -0.753 4.112 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.941 -0.529 5.167 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.053 -2.437 5.882 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.384 -2.501 7.616 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -3.362 -0.641 7.400 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.242 -1.492 8.468 1.00 3.00 H new ATOM 176 N TYR A 13 -3.298 3.295 1.537 1.00 0.18 N ATOM 177 CA TYR A 13 -4.243 4.396 1.481 1.00 0.22 C ATOM 178 C TYR A 13 -4.970 4.440 0.139 1.00 0.23 C ATOM 179 O TYR A 13 -6.134 4.824 0.068 1.00 0.31 O ATOM 180 CB TYR A 13 -3.502 5.705 1.723 1.00 0.29 C ATOM 181 CG TYR A 13 -4.403 6.864 2.002 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.117 6.937 3.177 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.528 7.884 1.087 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.946 8.008 3.436 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.348 8.956 1.330 1.00 0.75 C ATOM 186 CZ TYR A 13 -6.059 9.017 2.508 1.00 0.89 C ATOM 187 OH TYR A 13 -6.887 10.089 2.757 1.00 1.11 O ATOM 0 H TYR A 13 -2.350 3.575 1.790 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.995 4.248 2.256 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.820 5.576 2.564 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.891 5.933 0.849 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.027 6.145 3.906 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.971 7.840 0.163 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.502 8.054 4.361 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.436 9.748 0.601 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.851 10.712 2.002 1.00 1.11 H new ATOM 197 N ASN A 14 -4.281 4.048 -0.926 1.00 0.24 N ATOM 198 CA ASN A 14 -4.879 4.038 -2.253 1.00 0.34 C ATOM 199 C ASN A 14 -4.967 2.600 -2.738 1.00 0.32 C ATOM 200 O ASN A 14 -5.340 2.317 -3.877 1.00 0.46 O ATOM 201 CB ASN A 14 -4.047 4.895 -3.214 1.00 0.48 C ATOM 202 CG ASN A 14 -4.720 5.127 -4.557 1.00 1.36 C ATOM 203 OD1 ASN A 14 -4.046 5.281 -5.576 1.00 2.20 O ATOM 204 ND2 ASN A 14 -6.046 5.171 -4.572 1.00 2.15 N ATOM 0 H ASN A 14 -3.311 3.734 -0.896 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.882 4.464 -2.215 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -3.845 5.859 -2.747 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -3.084 4.412 -3.378 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -6.541 5.337 -5.448 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -6.570 5.039 -3.707 1.00 2.15 H new ATOM 211 N ASN A 15 -4.632 1.692 -1.839 1.00 0.21 N ATOM 212 CA ASN A 15 -4.411 0.298 -2.189 1.00 0.29 C ATOM 213 C ASN A 15 -4.894 -0.636 -1.089 1.00 0.28 C ATOM 214 O ASN A 15 -4.101 -1.335 -0.458 1.00 0.47 O ATOM 215 CB ASN A 15 -2.928 0.087 -2.394 1.00 0.39 C ATOM 216 CG ASN A 15 -2.422 0.563 -3.743 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.410 -0.187 -4.720 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.976 1.806 -3.798 1.00 1.75 N ATOM 0 H ASN A 15 -4.505 1.898 -0.848 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.972 0.073 -3.096 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.384 0.610 -1.607 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.703 -0.974 -2.286 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.604 2.176 -4.673 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -2.004 2.395 -2.966 1.00 1.75 H new HETATM 225 N HYP A 16 -6.194 -0.660 -0.844 1.00 0.19 N HETATM 226 CA HYP A 16 -6.790 -1.441 0.248 1.00 0.28 C HETATM 227 C HYP A 16 -7.144 -2.847 -0.184 1.00 0.34 C HETATM 228 O HYP A 16 -7.514 -3.698 0.621 1.00 0.46 O HETATM 229 CB HYP A 16 -8.012 -0.592 0.530 1.00 0.30 C HETATM 230 CG HYP A 16 -8.056 0.576 -0.438 1.00 0.23 C HETATM 231 CD HYP A 16 -7.223 0.105 -1.574 1.00 0.16 C HETATM 232 OD1 HYP A 16 -7.383 1.701 0.109 1.00 0.25 O HETATM 0 HD23 HYP A 16 -6.799 0.929 -2.149 1.00 0.16 H new HETATM 0 HD22 HYP A 16 -7.785 -0.515 -2.273 1.00 0.16 H new HETATM 0 HG HYP A 16 -9.079 0.859 -0.686 1.00 0.23 H new HETATM 0 HD1 HYP A 16 -6.490 1.433 0.410 1.00 0.25 H new HETATM 0 HB3 HYP A 16 -8.916 -1.193 0.431 1.00 0.30 H new HETATM 0 HB2 HYP A 16 -7.984 -0.226 1.556 1.00 0.30 H new HETATM 0 HA HYP A 16 -6.142 -1.607 1.108 1.00 0.28 H new ATOM 240 N HIS A 17 -6.998 -3.072 -1.467 1.00 0.31 N ATOM 241 CA HIS A 17 -7.154 -4.400 -2.047 1.00 0.40 C ATOM 242 C HIS A 17 -5.784 -4.964 -2.399 1.00 0.42 C ATOM 243 O HIS A 17 -5.661 -5.899 -3.187 1.00 0.63 O ATOM 244 CB HIS A 17 -8.050 -4.373 -3.292 1.00 0.64 C ATOM 245 CG HIS A 17 -9.495 -4.103 -3.001 1.00 1.31 C ATOM 246 ND1 HIS A 17 -10.338 -3.471 -3.890 1.00 1.98 N ATOM 247 CD2 HIS A 17 -10.252 -4.403 -1.920 1.00 2.33 C ATOM 248 CE1 HIS A 17 -11.548 -3.394 -3.368 1.00 2.86 C ATOM 249 NE2 HIS A 17 -11.523 -3.951 -2.173 1.00 3.07 N ATOM 0 H HIS A 17 -6.768 -2.346 -2.145 1.00 0.31 H new ATOM 0 HA HIS A 17 -7.638 -5.039 -1.309 1.00 0.40 H new ATOM 0 HB2 HIS A 17 -7.680 -3.610 -3.976 1.00 0.64 H new ATOM 0 HB3 HIS A 17 -7.967 -5.330 -3.807 1.00 0.64 H new ATOM 0 HD2 HIS A 17 -9.918 -4.905 -1.024 1.00 2.33 H new ATOM 0 HE1 HIS A 17 -12.412 -2.950 -3.840 1.00 2.86 H new ATOM 0 HE2 HIS A 17 -12.319 -4.033 -1.540 1.00 3.07 H new ATOM 258 N VAL A 18 -4.757 -4.369 -1.807 1.00 0.43 N ATOM 259 CA VAL A 18 -3.389 -4.818 -1.995 1.00 0.70 C ATOM 260 C VAL A 18 -3.088 -5.972 -1.052 1.00 0.93 C ATOM 261 O VAL A 18 -2.271 -6.849 -1.341 1.00 1.22 O ATOM 262 CB VAL A 18 -2.402 -3.644 -1.779 1.00 0.80 C ATOM 263 CG1 VAL A 18 -1.249 -4.006 -0.856 1.00 1.27 C ATOM 264 CG2 VAL A 18 -1.875 -3.162 -3.113 1.00 1.17 C ATOM 0 H VAL A 18 -4.851 -3.565 -1.186 1.00 0.43 H new ATOM 0 HA VAL A 18 -3.266 -5.173 -3.018 1.00 0.70 H new ATOM 0 HB VAL A 18 -2.957 -2.843 -1.290 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -0.590 -3.145 -0.742 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -1.641 -4.295 0.119 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -0.688 -4.838 -1.283 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -1.182 -2.336 -2.953 1.00 1.17 H new ATOM 0 HG22 VAL A 18 -1.357 -3.979 -3.616 1.00 1.17 H new ATOM 0 HG23 VAL A 18 -2.706 -2.823 -3.732 1.00 1.17 H new ATOM 274 N CYS A 19 -3.778 -5.963 0.062 1.00 0.95 N ATOM 275 CA CYS A 19 -3.641 -7.007 1.062 1.00 1.29 C ATOM 276 C CYS A 19 -4.864 -7.913 1.044 1.00 1.66 C ATOM 277 O CYS A 19 -4.864 -8.897 0.276 1.00 2.01 O ATOM 278 CB CYS A 19 -3.449 -6.394 2.450 1.00 1.41 C ATOM 279 SG CYS A 19 -1.966 -5.346 2.599 1.00 1.55 S ATOM 280 OXT CYS A 19 -5.832 -7.629 1.779 1.00 2.28 O ATOM 0 H CYS A 19 -4.450 -5.236 0.306 1.00 0.95 H new ATOM 0 HA CYS A 19 -2.761 -7.605 0.826 1.00 1.29 H new ATOM 0 HB2 CYS A 19 -4.328 -5.799 2.698 1.00 1.41 H new ATOM 0 HB3 CYS A 19 -3.390 -7.196 3.185 1.00 1.41 H new TER 285 CYS A 19