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 Set 1.1: A 14 ASN : amide:sc= -0.146 X(o=-0.0072,f=-0.2) USER MOD Set 1.2: A 15 ASN : amide:sc= 0.138 X(o=-0.0072,f=-0.15) USER MOD Single : A 1 ILE N :NH3+ -171:sc= -1.08 (180deg=-1.43) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -2.13 K(o=-2.1,f=-5.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HYP OD1 : rot 51:sc= 1.25 USER MOD Single : A 17 HIS : no HD1:sc= -0.151 X(o=-0.15,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 5.141 2.449 -7.360 1.00 5.52 N ATOM 2 CA ILE A 1 4.376 1.757 -6.298 1.00 4.76 C ATOM 3 C ILE A 1 5.337 1.059 -5.344 1.00 4.28 C ATOM 4 O ILE A 1 6.342 0.488 -5.771 1.00 4.66 O ATOM 5 CB ILE A 1 3.394 0.699 -6.865 1.00 4.92 C ATOM 6 CG1 ILE A 1 2.530 1.276 -7.989 1.00 5.29 C ATOM 7 CG2 ILE A 1 2.501 0.151 -5.759 1.00 5.46 C ATOM 8 CD1 ILE A 1 3.159 1.166 -9.359 1.00 5.64 C ATOM 0 H1 ILE A 1 4.498 3.047 -7.918 1.00 5.52 H new ATOM 0 H2 ILE A 1 5.877 3.042 -6.927 1.00 5.52 H new ATOM 0 H3 ILE A 1 5.586 1.745 -7.983 1.00 5.52 H new ATOM 0 HA ILE A 1 3.793 2.519 -5.781 1.00 4.76 H new ATOM 0 HB ILE A 1 3.994 -0.112 -7.279 1.00 4.92 H new ATOM 0 HG12 ILE A 1 1.570 0.760 -7.998 1.00 5.29 H new ATOM 0 HG13 ILE A 1 2.326 2.325 -7.776 1.00 5.29 H new ATOM 0 HG21 ILE A 1 1.819 -0.590 -6.176 1.00 5.46 H new ATOM 0 HG22 ILE A 1 3.118 -0.315 -4.991 1.00 5.46 H new ATOM 0 HG23 ILE A 1 1.927 0.966 -5.318 1.00 5.46 H new ATOM 0 HD11 ILE A 1 2.488 1.596 -10.103 1.00 5.64 H new ATOM 0 HD12 ILE A 1 4.106 1.706 -9.369 1.00 5.64 H new ATOM 0 HD13 ILE A 1 3.337 0.117 -9.594 1.00 5.64 H new ATOM 22 N ARG A 2 5.027 1.110 -4.054 1.00 3.61 N ATOM 23 CA ARG A 2 5.846 0.453 -3.047 1.00 3.19 C ATOM 24 C ARG A 2 5.607 -1.049 -3.102 1.00 2.62 C ATOM 25 O ARG A 2 4.480 -1.495 -3.318 1.00 2.55 O ATOM 26 CB ARG A 2 5.520 0.952 -1.632 1.00 2.96 C ATOM 27 CG ARG A 2 5.678 2.458 -1.412 1.00 3.63 C ATOM 28 CD ARG A 2 4.506 3.257 -1.973 1.00 4.28 C ATOM 29 NE ARG A 2 4.556 4.660 -1.556 1.00 4.45 N ATOM 30 CZ ARG A 2 3.494 5.469 -1.497 1.00 5.13 C ATOM 31 NH1 ARG A 2 2.303 5.050 -1.909 1.00 5.70 N ATOM 32 NH2 ARG A 2 3.632 6.708 -1.043 1.00 5.55 N ATOM 0 H ARG A 2 4.214 1.600 -3.682 1.00 3.61 H new ATOM 0 HA ARG A 2 6.888 0.688 -3.263 1.00 3.19 H new ATOM 0 HB2 ARG A 2 4.493 0.674 -1.395 1.00 2.96 H new ATOM 0 HB3 ARG A 2 6.163 0.430 -0.924 1.00 2.96 H new ATOM 0 HG2 ARG A 2 5.772 2.658 -0.345 1.00 3.63 H new ATOM 0 HG3 ARG A 2 6.602 2.796 -1.882 1.00 3.63 H new ATOM 0 HD2 ARG A 2 4.515 3.201 -3.062 1.00 4.28 H new ATOM 0 HD3 ARG A 2 3.569 2.811 -1.639 1.00 4.28 H new ATOM 0 HE ARG A 2 5.463 5.046 -1.293 1.00 4.45 H new ATOM 0 HH11 ARG A 2 2.193 4.104 -2.274 1.00 5.70 H new ATOM 0 HH12 ARG A 2 1.498 5.674 -1.860 1.00 5.70 H new ATOM 0 HH21 ARG A 2 4.547 7.041 -0.740 1.00 5.55 H new ATOM 0 HH22 ARG A 2 2.823 7.327 -0.997 1.00 5.55 H new ATOM 46 N ASP A 3 6.659 -1.823 -2.894 1.00 2.41 N ATOM 47 CA ASP A 3 6.552 -3.280 -2.940 1.00 1.97 C ATOM 48 C ASP A 3 6.229 -3.819 -1.563 1.00 1.47 C ATOM 49 O ASP A 3 5.947 -4.995 -1.363 1.00 1.52 O ATOM 50 CB ASP A 3 7.835 -3.913 -3.492 1.00 2.23 C ATOM 51 CG ASP A 3 7.718 -5.415 -3.681 1.00 2.54 C ATOM 52 OD1 ASP A 3 7.223 -5.851 -4.741 1.00 2.56 O ATOM 53 OD2 ASP A 3 8.133 -6.169 -2.779 1.00 2.93 O ATOM 0 H ASP A 3 7.596 -1.473 -2.692 1.00 2.41 H new ATOM 0 HA ASP A 3 5.740 -3.546 -3.617 1.00 1.97 H new ATOM 0 HB2 ASP A 3 8.081 -3.450 -4.447 1.00 2.23 H new ATOM 0 HB3 ASP A 3 8.661 -3.700 -2.813 1.00 2.23 H new ATOM 58 N GLU A 4 6.227 -2.905 -0.638 1.00 1.25 N ATOM 59 CA GLU A 4 5.864 -3.171 0.742 1.00 0.88 C ATOM 60 C GLU A 4 4.477 -2.620 1.015 1.00 0.63 C ATOM 61 O GLU A 4 4.127 -2.281 2.142 1.00 0.55 O ATOM 62 CB GLU A 4 6.865 -2.525 1.684 1.00 1.18 C ATOM 63 CG GLU A 4 8.203 -3.240 1.747 1.00 1.47 C ATOM 64 CD GLU A 4 8.086 -4.652 2.277 1.00 2.33 C ATOM 65 OE1 GLU A 4 8.170 -4.838 3.509 1.00 2.66 O ATOM 66 OE2 GLU A 4 7.914 -5.585 1.467 1.00 3.19 O ATOM 0 H GLU A 4 6.481 -1.933 -0.814 1.00 1.25 H new ATOM 0 HA GLU A 4 5.870 -4.248 0.909 1.00 0.88 H new ATOM 0 HB2 GLU A 4 7.030 -1.494 1.371 1.00 1.18 H new ATOM 0 HB3 GLU A 4 6.436 -2.490 2.685 1.00 1.18 H new ATOM 0 HG2 GLU A 4 8.644 -3.266 0.750 1.00 1.47 H new ATOM 0 HG3 GLU A 4 8.884 -2.673 2.382 1.00 1.47 H new ATOM 73 N CYS A 5 3.703 -2.536 -0.048 1.00 0.67 N ATOM 74 CA CYS A 5 2.401 -1.881 -0.039 1.00 0.59 C ATOM 75 C CYS A 5 1.452 -2.495 0.992 1.00 0.48 C ATOM 76 O CYS A 5 0.588 -1.808 1.530 1.00 0.51 O ATOM 77 CB CYS A 5 1.778 -1.952 -1.432 1.00 0.74 C ATOM 78 SG CYS A 5 0.477 -0.715 -1.724 1.00 1.22 S ATOM 0 H CYS A 5 3.959 -2.924 -0.956 1.00 0.67 H new ATOM 0 HA CYS A 5 2.557 -0.840 0.244 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.563 -1.822 -2.177 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.359 -2.947 -1.581 1.00 0.74 H new ATOM 83 N CYS A 6 1.632 -3.777 1.286 1.00 0.47 N ATOM 84 CA CYS A 6 0.773 -4.469 2.242 1.00 0.51 C ATOM 85 C CYS A 6 1.032 -3.958 3.655 1.00 0.37 C ATOM 86 O CYS A 6 0.119 -3.872 4.479 1.00 0.47 O ATOM 87 CB CYS A 6 1.001 -5.984 2.176 1.00 0.67 C ATOM 88 SG CYS A 6 -0.046 -6.954 3.315 1.00 0.93 S ATOM 0 H CYS A 6 2.364 -4.359 0.877 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.265 -4.264 1.980 1.00 0.51 H new ATOM 0 HB2 CYS A 6 0.818 -6.323 1.156 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.048 -6.192 2.398 1.00 0.67 H new ATOM 93 N SER A 7 2.278 -3.607 3.925 1.00 0.26 N ATOM 94 CA SER A 7 2.661 -3.067 5.209 1.00 0.30 C ATOM 95 C SER A 7 2.457 -1.567 5.236 1.00 0.25 C ATOM 96 O SER A 7 2.128 -0.990 6.271 1.00 0.36 O ATOM 97 CB SER A 7 4.131 -3.344 5.444 1.00 0.42 C ATOM 98 OG SER A 7 4.505 -4.592 4.880 1.00 1.13 O ATOM 0 H SER A 7 3.047 -3.690 3.260 1.00 0.26 H new ATOM 0 HA SER A 7 2.047 -3.534 5.979 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.731 -2.547 5.005 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.339 -3.346 6.514 1.00 0.42 H new ATOM 0 HG SER A 7 5.458 -4.751 5.041 1.00 1.13 H new ATOM 104 N ASN A 8 2.642 -0.945 4.083 1.00 0.17 N ATOM 105 CA ASN A 8 2.767 0.494 4.014 1.00 0.19 C ATOM 106 C ASN A 8 1.394 1.156 4.019 1.00 0.15 C ATOM 107 O ASN A 8 0.655 1.069 3.038 1.00 0.13 O ATOM 108 CB ASN A 8 3.519 0.900 2.746 1.00 0.28 C ATOM 109 CG ASN A 8 3.824 2.388 2.692 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.717 3.018 1.640 1.00 1.79 O ATOM 111 ND2 ASN A 8 4.246 2.954 3.813 1.00 1.48 N ATOM 0 H ASN A 8 2.708 -1.419 3.182 1.00 0.17 H new ATOM 0 HA ASN A 8 3.324 0.826 4.890 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.453 0.340 2.688 1.00 0.28 H new ATOM 0 HB3 ASN A 8 2.927 0.623 1.874 1.00 0.28 H new ATOM 0 HD21 ASN A 8 4.495 3.943 3.823 1.00 1.48 H new ATOM 0 HD22 ASN A 8 4.322 2.401 4.666 1.00 1.48 H new ATOM 118 N PRO A 9 1.050 1.855 5.114 1.00 0.21 N ATOM 119 CA PRO A 9 -0.254 2.504 5.277 1.00 0.25 C ATOM 120 C PRO A 9 -0.518 3.527 4.191 1.00 0.22 C ATOM 121 O PRO A 9 -1.606 3.603 3.629 1.00 0.26 O ATOM 122 CB PRO A 9 -0.117 3.199 6.632 1.00 0.36 C ATOM 123 CG PRO A 9 1.331 3.355 6.834 1.00 0.76 C ATOM 124 CD PRO A 9 1.904 2.097 6.286 1.00 0.32 C ATOM 0 HA PRO A 9 -1.082 1.798 5.217 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.622 4.165 6.633 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -0.565 2.604 7.428 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.716 4.231 6.311 1.00 0.76 H new ATOM 0 HG3 PRO A 9 1.576 3.480 7.889 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.952 2.213 6.010 1.00 0.32 H new ATOM 0 HD3 PRO A 9 1.852 1.279 7.004 1.00 0.32 H new ATOM 132 N ALA A 10 0.499 4.307 3.914 1.00 0.23 N ATOM 133 CA ALA A 10 0.440 5.328 2.876 1.00 0.28 C ATOM 134 C ALA A 10 0.246 4.728 1.480 1.00 0.20 C ATOM 135 O ALA A 10 -0.178 5.423 0.559 1.00 0.22 O ATOM 136 CB ALA A 10 1.697 6.183 2.907 1.00 0.41 C ATOM 0 H ALA A 10 1.395 4.258 4.398 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.430 5.951 3.086 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.640 6.942 2.127 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.783 6.668 3.879 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.570 5.553 2.737 1.00 0.41 H new ATOM 142 N CYS A 11 0.537 3.440 1.313 1.00 0.16 N ATOM 143 CA CYS A 11 0.434 2.829 0.005 1.00 0.19 C ATOM 144 C CYS A 11 -0.954 2.295 -0.062 1.00 0.16 C ATOM 145 O CYS A 11 -1.711 2.501 -1.012 1.00 0.21 O ATOM 146 CB CYS A 11 1.456 1.708 -0.178 1.00 0.27 C ATOM 147 SG CYS A 11 1.509 1.027 -1.867 1.00 0.58 S ATOM 0 H CYS A 11 0.841 2.814 2.059 1.00 0.16 H new ATOM 0 HA CYS A 11 0.640 3.548 -0.788 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.445 2.085 0.083 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.227 0.903 0.521 1.00 0.27 H new ATOM 152 N ARG A 12 -1.260 1.635 1.036 1.00 0.16 N ATOM 153 CA ARG A 12 -2.551 1.120 1.334 1.00 0.20 C ATOM 154 C ARG A 12 -3.652 2.165 1.186 1.00 0.16 C ATOM 155 O ARG A 12 -4.798 1.830 0.893 1.00 0.16 O ATOM 156 CB ARG A 12 -2.496 0.593 2.748 1.00 0.26 C ATOM 157 CG ARG A 12 -2.187 -0.886 2.815 1.00 0.41 C ATOM 158 CD ARG A 12 -1.391 -1.230 4.058 1.00 0.64 C ATOM 159 NE ARG A 12 -2.063 -0.805 5.284 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.886 -1.385 6.471 1.00 2.10 C ATOM 161 NH1 ARG A 12 -1.100 -2.452 6.591 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.514 -0.906 7.535 1.00 3.00 N ATOM 0 H ARG A 12 -0.575 1.442 1.767 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.802 0.332 0.624 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.738 1.143 3.306 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.451 0.782 3.238 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -3.117 -1.454 2.808 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.626 -1.182 1.929 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -1.224 -2.307 4.093 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.411 -0.757 4.001 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.707 -0.016 5.228 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.627 -2.832 5.771 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.970 -2.890 7.503 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -3.129 -0.098 7.443 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.382 -1.346 8.446 1.00 3.00 H new ATOM 176 N TYR A 13 -3.295 3.427 1.384 1.00 0.18 N ATOM 177 CA TYR A 13 -4.228 4.530 1.243 1.00 0.22 C ATOM 178 C TYR A 13 -4.911 4.517 -0.128 1.00 0.23 C ATOM 179 O TYR A 13 -6.059 4.939 -0.257 1.00 0.31 O ATOM 180 CB TYR A 13 -3.492 5.845 1.454 1.00 0.29 C ATOM 181 CG TYR A 13 -4.401 7.019 1.607 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.166 7.158 2.739 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.485 7.988 0.628 1.00 0.56 C ATOM 184 CE1 TYR A 13 -6.001 8.230 2.903 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.323 9.073 0.779 1.00 0.75 C ATOM 186 CZ TYR A 13 -6.087 9.194 1.860 1.00 0.89 C ATOM 187 OH TYR A 13 -6.914 10.273 2.089 1.00 1.11 O ATOM 0 H TYR A 13 -2.351 3.712 1.646 1.00 0.18 H new ATOM 0 HA TYR A 13 -5.007 4.420 1.998 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.865 5.763 2.342 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.826 6.019 0.609 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.108 6.408 3.514 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.888 7.896 -0.267 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.583 8.342 3.806 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.359 9.832 0.011 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.896 10.869 1.312 1.00 1.11 H new ATOM 197 N ASN A 14 -4.209 4.027 -1.145 1.00 0.24 N ATOM 198 CA ASN A 14 -4.771 3.949 -2.488 1.00 0.34 C ATOM 199 C ASN A 14 -4.941 2.487 -2.866 1.00 0.32 C ATOM 200 O ASN A 14 -5.483 2.140 -3.912 1.00 0.46 O ATOM 201 CB ASN A 14 -3.854 4.673 -3.485 1.00 0.48 C ATOM 202 CG ASN A 14 -4.347 4.607 -4.921 1.00 1.36 C ATOM 203 OD1 ASN A 14 -3.931 3.746 -5.699 1.00 2.20 O ATOM 204 ND2 ASN A 14 -5.244 5.511 -5.282 1.00 2.15 N ATOM 0 H ASN A 14 -3.253 3.679 -1.065 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.745 4.438 -2.514 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -3.762 5.718 -3.189 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -2.856 4.237 -3.431 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -5.615 5.510 -6.232 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -5.564 6.208 -4.610 1.00 2.15 H new ATOM 211 N ASN A 15 -4.506 1.635 -1.959 1.00 0.21 N ATOM 212 CA ASN A 15 -4.316 0.225 -2.245 1.00 0.29 C ATOM 213 C ASN A 15 -4.761 -0.639 -1.076 1.00 0.28 C ATOM 214 O ASN A 15 -3.947 -1.271 -0.409 1.00 0.47 O ATOM 215 CB ASN A 15 -2.845 0.011 -2.497 1.00 0.39 C ATOM 216 CG ASN A 15 -2.412 0.418 -3.891 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.542 -0.351 -4.843 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.869 1.618 -4.013 1.00 1.75 N ATOM 0 H ASN A 15 -4.274 1.900 -1.002 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.914 -0.058 -3.111 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.271 0.579 -1.765 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.606 -1.041 -2.342 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.538 1.938 -4.923 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -1.781 2.223 -3.197 1.00 1.75 H new HETATM 225 N HYP A 16 -6.057 -0.670 -0.812 1.00 0.19 N HETATM 226 CA HYP A 16 -6.624 -1.342 0.366 1.00 0.28 C HETATM 227 C HYP A 16 -6.980 -2.790 0.104 1.00 0.34 C HETATM 228 O HYP A 16 -7.308 -3.550 1.014 1.00 0.46 O HETATM 229 CB HYP A 16 -7.854 -0.482 0.576 1.00 0.30 C HETATM 230 CG HYP A 16 -7.947 0.563 -0.523 1.00 0.23 C HETATM 231 CD HYP A 16 -7.108 -0.010 -1.607 1.00 0.16 C HETATM 232 OD1 HYP A 16 -7.315 1.774 -0.123 1.00 0.25 O HETATM 0 HD23 HYP A 16 -6.707 0.757 -2.270 1.00 0.16 H new HETATM 0 HD22 HYP A 16 -7.660 -0.714 -2.230 1.00 0.16 H new HETATM 0 HG HYP A 16 -8.982 0.778 -0.789 1.00 0.23 H new HETATM 0 HD1 HYP A 16 -6.411 1.580 0.200 1.00 0.25 H new HETATM 0 HB3 HYP A 16 -8.749 -1.105 0.575 1.00 0.30 H new HETATM 0 HB2 HYP A 16 -7.806 0.005 1.550 1.00 0.30 H new HETATM 0 HA HYP A 16 -5.949 -1.412 1.219 1.00 0.28 H new ATOM 240 N HIS A 17 -6.892 -3.156 -1.149 1.00 0.31 N ATOM 241 CA HIS A 17 -7.171 -4.520 -1.584 1.00 0.40 C ATOM 242 C HIS A 17 -5.930 -5.112 -2.253 1.00 0.42 C ATOM 243 O HIS A 17 -5.973 -6.191 -2.842 1.00 0.63 O ATOM 244 CB HIS A 17 -8.370 -4.534 -2.544 1.00 0.64 C ATOM 245 CG HIS A 17 -8.913 -5.905 -2.831 1.00 1.31 C ATOM 246 ND1 HIS A 17 -8.738 -6.549 -4.038 1.00 1.98 N ATOM 247 CD2 HIS A 17 -9.637 -6.751 -2.060 1.00 2.33 C ATOM 248 CE1 HIS A 17 -9.330 -7.727 -3.997 1.00 2.86 C ATOM 249 NE2 HIS A 17 -9.882 -7.875 -2.809 1.00 3.07 N ATOM 0 H HIS A 17 -6.626 -2.524 -1.904 1.00 0.31 H new ATOM 0 HA HIS A 17 -7.423 -5.131 -0.717 1.00 0.40 H new ATOM 0 HB2 HIS A 17 -9.166 -3.921 -2.122 1.00 0.64 H new ATOM 0 HB3 HIS A 17 -8.074 -4.069 -3.484 1.00 0.64 H new ATOM 0 HD2 HIS A 17 -9.961 -6.574 -1.045 1.00 2.33 H new ATOM 0 HE1 HIS A 17 -9.358 -8.448 -4.801 1.00 2.86 H new ATOM 0 HE2 HIS A 17 -10.406 -8.692 -2.497 1.00 3.07 H new ATOM 258 N VAL A 18 -4.821 -4.389 -2.146 1.00 0.43 N ATOM 259 CA VAL A 18 -3.566 -4.788 -2.747 1.00 0.70 C ATOM 260 C VAL A 18 -2.944 -5.975 -2.014 1.00 0.93 C ATOM 261 O VAL A 18 -2.007 -6.609 -2.505 1.00 1.22 O ATOM 262 CB VAL A 18 -2.597 -3.596 -2.740 1.00 0.80 C ATOM 263 CG1 VAL A 18 -1.906 -3.459 -1.398 1.00 1.27 C ATOM 264 CG2 VAL A 18 -1.599 -3.710 -3.862 1.00 1.17 C ATOM 0 H VAL A 18 -4.773 -3.507 -1.636 1.00 0.43 H new ATOM 0 HA VAL A 18 -3.761 -5.101 -3.773 1.00 0.70 H new ATOM 0 HB VAL A 18 -3.179 -2.688 -2.902 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -1.227 -2.607 -1.424 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -2.652 -3.305 -0.619 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -1.341 -4.367 -1.185 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -0.924 -2.855 -3.837 1.00 1.17 H new ATOM 0 HG22 VAL A 18 -1.025 -4.629 -3.746 1.00 1.17 H new ATOM 0 HG23 VAL A 18 -2.125 -3.729 -4.816 1.00 1.17 H new ATOM 274 N CYS A 19 -3.476 -6.273 -0.845 1.00 0.95 N ATOM 275 CA CYS A 19 -2.969 -7.357 -0.028 1.00 1.29 C ATOM 276 C CYS A 19 -4.127 -8.209 0.463 1.00 1.66 C ATOM 277 O CYS A 19 -4.297 -9.332 -0.050 1.00 2.01 O ATOM 278 CB CYS A 19 -2.169 -6.798 1.150 1.00 1.41 C ATOM 279 SG CYS A 19 -1.235 -8.052 2.088 1.00 1.55 S ATOM 280 OXT CYS A 19 -4.899 -7.728 1.322 1.00 2.28 O ATOM 0 H CYS A 19 -4.267 -5.774 -0.437 1.00 0.95 H new ATOM 0 HA CYS A 19 -2.304 -7.981 -0.625 1.00 1.29 H new ATOM 0 HB2 CYS A 19 -1.472 -6.047 0.777 1.00 1.41 H new ATOM 0 HB3 CYS A 19 -2.853 -6.289 1.829 1.00 1.41 H new TER 285 CYS A 19