USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 177 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.391 -16.193 1.986 1.00 0.00 N ATOM 2 CA GLY A 1 -1.584 -16.270 3.192 1.00 0.00 C ATOM 3 C GLY A 1 -1.065 -14.893 3.526 1.00 0.00 C ATOM 4 O GLY A 1 -1.503 -14.326 4.515 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.753 -17.139 1.749 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.190 -15.546 2.144 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.809 -15.838 1.201 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.179 -16.659 4.019 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.753 -16.960 3.045 1.00 0.00 H new ATOM 9 N LEU A 2 -0.136 -14.351 2.700 1.00 0.00 N ATOM 10 CA LEU A 2 0.382 -13.003 2.928 1.00 0.00 C ATOM 11 C LEU A 2 0.254 -12.209 1.644 1.00 0.00 C ATOM 12 O LEU A 2 1.193 -11.514 1.288 1.00 0.00 O ATOM 13 CB LEU A 2 1.848 -13.014 3.456 1.00 0.00 C ATOM 14 CG LEU A 2 2.056 -13.801 4.788 1.00 0.00 C ATOM 15 CD1 LEU A 2 2.246 -15.328 4.554 1.00 0.00 C ATOM 16 CD2 LEU A 2 3.304 -13.260 5.545 1.00 0.00 C ATOM 0 H LEU A 2 0.256 -14.826 1.887 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.209 -12.526 3.710 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.492 -13.446 2.690 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.174 -11.985 3.603 1.00 0.00 H new ATOM 0 HG LEU A 2 1.152 -13.653 5.379 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.387 -15.828 5.512 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.363 -15.733 4.059 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.122 -15.494 3.926 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.437 -13.818 6.472 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.189 -13.379 4.920 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.161 -12.204 5.774 1.00 0.00 H new ATOM 28 N LYS A 3 -0.908 -12.298 0.948 1.00 0.00 N ATOM 29 CA LYS A 3 -1.158 -11.461 -0.230 1.00 0.00 C ATOM 30 C LYS A 3 -2.162 -10.399 0.156 1.00 0.00 C ATOM 31 O LYS A 3 -1.829 -9.229 0.084 1.00 0.00 O ATOM 32 CB LYS A 3 -1.695 -12.236 -1.474 1.00 0.00 C ATOM 33 CG LYS A 3 -0.629 -12.406 -2.597 1.00 0.00 C ATOM 34 CD LYS A 3 -1.226 -12.906 -3.946 1.00 0.00 C ATOM 35 CE LYS A 3 -2.008 -11.804 -4.723 1.00 0.00 C ATOM 36 NZ LYS A 3 -2.472 -12.286 -6.044 1.00 0.00 N ATOM 0 H LYS A 3 -1.669 -12.934 1.185 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.197 -11.043 -0.530 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.042 -13.220 -1.159 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.559 -11.708 -1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.129 -11.451 -2.761 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.132 -13.111 -2.262 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.419 -13.280 -4.575 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.893 -13.745 -3.751 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.865 -11.482 -4.132 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.368 -10.932 -4.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.988 -11.525 -6.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.652 -12.570 -6.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.103 -13.103 -5.914 1.00 0.00 H new ATOM 50 N GLU A 4 -3.402 -10.768 0.550 1.00 0.00 N ATOM 51 CA GLU A 4 -4.403 -9.742 0.838 1.00 0.00 C ATOM 52 C GLU A 4 -3.818 -8.713 1.780 1.00 0.00 C ATOM 53 O GLU A 4 -3.969 -7.530 1.525 1.00 0.00 O ATOM 54 CB GLU A 4 -5.701 -10.315 1.470 1.00 0.00 C ATOM 55 CG GLU A 4 -6.529 -11.165 0.469 1.00 0.00 C ATOM 56 CD GLU A 4 -7.794 -11.645 1.134 1.00 0.00 C ATOM 57 OE1 GLU A 4 -7.754 -12.725 1.785 1.00 0.00 O ATOM 58 OE2 GLU A 4 -8.838 -10.947 1.015 1.00 0.00 O ATOM 0 H GLU A 4 -3.716 -11.731 0.669 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.674 -9.294 -0.118 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.440 -10.928 2.333 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.315 -9.493 1.837 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.773 -10.571 -0.412 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.941 -12.017 0.127 1.00 0.00 H new ATOM 65 N ILE A 5 -3.134 -9.139 2.864 1.00 0.00 N ATOM 66 CA ILE A 5 -2.574 -8.161 3.797 1.00 0.00 C ATOM 67 C ILE A 5 -1.514 -7.364 3.069 1.00 0.00 C ATOM 68 O ILE A 5 -1.585 -6.146 3.066 1.00 0.00 O ATOM 69 CB ILE A 5 -2.007 -8.826 5.091 1.00 0.00 C ATOM 70 CG1 ILE A 5 -3.165 -9.479 5.909 1.00 0.00 C ATOM 71 CG2 ILE A 5 -1.227 -7.783 5.943 1.00 0.00 C ATOM 72 CD1 ILE A 5 -2.681 -10.370 7.084 1.00 0.00 C ATOM 0 H ILE A 5 -2.965 -10.116 3.102 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.370 -7.498 4.136 1.00 0.00 H new ATOM 0 HB ILE A 5 -1.307 -9.612 4.809 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.807 -8.691 6.304 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.776 -10.081 5.237 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -0.839 -8.264 6.841 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.398 -7.383 5.359 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.897 -6.971 6.227 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.544 -10.787 7.603 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.064 -11.180 6.696 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.095 -9.769 7.779 1.00 0.00 H new ATOM 84 N PHE A 6 -0.517 -8.036 2.454 1.00 0.00 N ATOM 85 CA PHE A 6 0.571 -7.303 1.807 1.00 0.00 C ATOM 86 C PHE A 6 0.041 -6.350 0.758 1.00 0.00 C ATOM 87 O PHE A 6 0.258 -5.154 0.868 1.00 0.00 O ATOM 88 CB PHE A 6 1.590 -8.289 1.171 1.00 0.00 C ATOM 89 CG PHE A 6 2.636 -7.564 0.313 1.00 0.00 C ATOM 90 CD1 PHE A 6 3.754 -6.979 0.914 1.00 0.00 C ATOM 91 CD2 PHE A 6 2.487 -7.492 -1.078 1.00 0.00 C ATOM 92 CE1 PHE A 6 4.741 -6.371 0.130 1.00 0.00 C ATOM 93 CE2 PHE A 6 3.472 -6.888 -1.863 1.00 0.00 C ATOM 94 CZ PHE A 6 4.604 -6.333 -1.260 1.00 0.00 C ATOM 0 H PHE A 6 -0.450 -9.052 2.396 1.00 0.00 H new ATOM 0 HA PHE A 6 1.079 -6.717 2.572 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.093 -8.848 1.960 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.057 -9.014 0.556 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.857 -6.996 1.989 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.606 -7.906 -1.546 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.609 -5.931 0.599 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.359 -6.850 -2.936 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.371 -5.876 -1.867 1.00 0.00 H new ATOM 104 N LYS A 7 -0.643 -6.875 -0.281 1.00 0.00 N ATOM 105 CA LYS A 7 -1.017 -6.055 -1.429 1.00 0.00 C ATOM 106 C LYS A 7 -2.055 -5.023 -1.055 1.00 0.00 C ATOM 107 O LYS A 7 -1.864 -3.865 -1.389 1.00 0.00 O ATOM 108 CB LYS A 7 -1.539 -6.953 -2.586 1.00 0.00 C ATOM 109 CG LYS A 7 -1.699 -6.170 -3.918 1.00 0.00 C ATOM 110 CD LYS A 7 -2.199 -7.102 -5.057 1.00 0.00 C ATOM 111 CE LYS A 7 -2.134 -6.434 -6.460 1.00 0.00 C ATOM 112 NZ LYS A 7 -2.952 -5.204 -6.568 1.00 0.00 N ATOM 0 H LYS A 7 -0.939 -7.849 -0.339 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.126 -5.525 -1.766 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.850 -7.784 -2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.500 -7.383 -2.303 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.403 -5.350 -3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.744 -5.726 -4.200 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.598 -8.011 -5.065 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.227 -7.401 -4.850 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.097 -6.192 -6.691 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.469 -7.150 -7.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.863 -4.811 -7.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.949 -5.432 -6.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.619 -4.504 -5.875 1.00 0.00 H new ATOM 126 N ALA A 8 -3.164 -5.403 -0.378 1.00 0.00 N ATOM 127 CA ALA A 8 -4.189 -4.407 -0.064 1.00 0.00 C ATOM 128 C ALA A 8 -3.648 -3.423 0.946 1.00 0.00 C ATOM 129 O ALA A 8 -3.829 -2.230 0.761 1.00 0.00 O ATOM 130 CB ALA A 8 -5.494 -5.025 0.502 1.00 0.00 C ATOM 0 H ALA A 8 -3.359 -6.351 -0.055 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.438 -3.916 -1.005 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.211 -4.231 0.713 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.918 -5.712 -0.230 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.271 -5.567 1.421 1.00 0.00 H new ATOM 136 N GLY A 9 -2.987 -3.910 2.021 1.00 0.00 N ATOM 137 CA GLY A 9 -2.485 -2.996 3.043 1.00 0.00 C ATOM 138 C GLY A 9 -1.619 -1.933 2.417 1.00 0.00 C ATOM 139 O GLY A 9 -1.938 -0.761 2.542 1.00 0.00 O ATOM 0 H GLY A 9 -2.799 -4.898 2.191 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.321 -2.532 3.567 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.912 -3.550 3.786 1.00 0.00 H new ATOM 143 N LEU A 10 -0.521 -2.326 1.731 1.00 0.00 N ATOM 144 CA LEU A 10 0.334 -1.314 1.115 1.00 0.00 C ATOM 145 C LEU A 10 -0.454 -0.573 0.063 1.00 0.00 C ATOM 146 O LEU A 10 -0.211 0.609 -0.102 1.00 0.00 O ATOM 147 CB LEU A 10 1.683 -1.880 0.577 1.00 0.00 C ATOM 148 CG LEU A 10 1.591 -2.659 -0.772 1.00 0.00 C ATOM 149 CD1 LEU A 10 1.708 -1.723 -2.012 1.00 0.00 C ATOM 150 CD2 LEU A 10 2.713 -3.729 -0.860 1.00 0.00 C ATOM 0 H LEU A 10 -0.224 -3.293 1.599 1.00 0.00 H new ATOM 0 HA LEU A 10 0.636 -0.609 1.890 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.381 -1.052 0.452 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.106 -2.543 1.332 1.00 0.00 H new ATOM 0 HG LEU A 10 0.608 -3.130 -0.786 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.638 -2.316 -2.924 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.901 -0.991 -1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.667 -1.206 -1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.633 -4.263 -1.807 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.686 -3.242 -0.799 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.608 -4.435 -0.036 1.00 0.00 H new ATOM 162 N GLY A 11 -1.396 -1.221 -0.661 1.00 0.00 N ATOM 163 CA GLY A 11 -2.145 -0.509 -1.695 1.00 0.00 C ATOM 164 C GLY A 11 -2.854 0.700 -1.135 1.00 0.00 C ATOM 165 O GLY A 11 -2.845 1.745 -1.768 1.00 0.00 O ATOM 0 H GLY A 11 -1.643 -2.204 -0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.465 -0.198 -2.488 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.874 -1.182 -2.146 1.00 0.00 H new ATOM 169 N SER A 12 -3.487 0.569 0.051 1.00 0.00 N ATOM 170 CA SER A 12 -4.182 1.712 0.638 1.00 0.00 C ATOM 171 C SER A 12 -3.192 2.691 1.226 1.00 0.00 C ATOM 172 O SER A 12 -3.335 3.885 1.010 1.00 0.00 O ATOM 173 CB SER A 12 -5.152 1.260 1.760 1.00 0.00 C ATOM 174 OG SER A 12 -5.835 2.415 2.278 1.00 0.00 O ATOM 0 H SER A 12 -3.526 -0.291 0.598 1.00 0.00 H new ATOM 0 HA SER A 12 -4.749 2.191 -0.160 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.871 0.540 1.369 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.601 0.759 2.556 1.00 0.00 H new ATOM 0 HG SER A 12 -6.452 2.139 2.987 1.00 0.00 H new ATOM 180 N LEU A 13 -2.190 2.204 1.991 1.00 0.00 N ATOM 181 CA LEU A 13 -1.293 3.122 2.693 1.00 0.00 C ATOM 182 C LEU A 13 -0.418 3.871 1.714 1.00 0.00 C ATOM 183 O LEU A 13 -0.240 5.064 1.898 1.00 0.00 O ATOM 184 CB LEU A 13 -0.382 2.383 3.714 1.00 0.00 C ATOM 185 CG LEU A 13 -1.148 1.690 4.884 1.00 0.00 C ATOM 186 CD1 LEU A 13 -0.167 0.786 5.683 1.00 0.00 C ATOM 187 CD2 LEU A 13 -1.816 2.711 5.848 1.00 0.00 C ATOM 0 H LEU A 13 -1.993 1.213 2.130 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.929 3.822 3.236 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.201 1.631 3.183 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.326 3.098 4.133 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.945 1.092 4.442 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.702 0.302 6.500 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.249 0.026 5.021 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.641 1.395 6.089 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.335 2.175 6.643 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.051 3.354 6.283 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.531 3.320 5.295 1.00 0.00 H new ATOM 199 N VAL A 14 0.144 3.202 0.682 1.00 0.00 N ATOM 200 CA VAL A 14 1.055 3.892 -0.232 1.00 0.00 C ATOM 201 C VAL A 14 0.398 5.148 -0.758 1.00 0.00 C ATOM 202 O VAL A 14 1.081 6.153 -0.864 1.00 0.00 O ATOM 203 CB VAL A 14 1.598 2.989 -1.382 1.00 0.00 C ATOM 204 CG1 VAL A 14 0.519 2.671 -2.451 1.00 0.00 C ATOM 205 CG2 VAL A 14 2.828 3.638 -2.074 1.00 0.00 C ATOM 0 H VAL A 14 -0.016 2.217 0.472 1.00 0.00 H new ATOM 0 HA VAL A 14 1.940 4.166 0.343 1.00 0.00 H new ATOM 0 HB VAL A 14 1.896 2.052 -0.912 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.951 2.040 -3.228 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.315 2.149 -1.982 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.162 3.600 -2.896 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.184 2.985 -2.871 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.542 4.602 -2.495 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.623 3.783 -1.342 1.00 0.00 H new ATOM 215 N LYS A 15 -0.920 5.143 -1.070 1.00 0.00 N ATOM 216 CA LYS A 15 -1.564 6.401 -1.447 1.00 0.00 C ATOM 217 C LYS A 15 -1.410 7.360 -0.287 1.00 0.00 C ATOM 218 O LYS A 15 -0.809 8.407 -0.460 1.00 0.00 O ATOM 219 CB LYS A 15 -3.079 6.268 -1.781 1.00 0.00 C ATOM 220 CG LYS A 15 -3.386 5.755 -3.217 1.00 0.00 C ATOM 221 CD LYS A 15 -3.061 6.807 -4.321 1.00 0.00 C ATOM 222 CE LYS A 15 -3.686 6.470 -5.706 1.00 0.00 C ATOM 223 NZ LYS A 15 -5.155 6.666 -5.763 1.00 0.00 N ATOM 0 H LYS A 15 -1.524 4.321 -1.067 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.079 6.752 -2.358 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.537 5.589 -1.062 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.553 7.241 -1.648 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.809 4.849 -3.405 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.439 5.481 -3.282 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.421 7.784 -3.997 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.979 6.885 -4.429 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.216 7.092 -6.467 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.457 5.434 -5.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.501 6.423 -6.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.615 6.053 -5.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.381 7.660 -5.556 1.00 0.00 H new ATOM 237 N GLY A 16 -1.942 7.025 0.909 1.00 0.00 N ATOM 238 CA GLY A 16 -1.896 7.978 2.015 1.00 0.00 C ATOM 239 C GLY A 16 -0.508 8.507 2.294 1.00 0.00 C ATOM 240 O GLY A 16 -0.396 9.656 2.693 1.00 0.00 O ATOM 0 H GLY A 16 -2.390 6.133 1.120 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.558 8.815 1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.282 7.498 2.915 1.00 0.00 H new ATOM 244 N ILE A 17 0.550 7.684 2.111 1.00 0.00 N ATOM 245 CA ILE A 17 1.903 8.102 2.477 1.00 0.00 C ATOM 246 C ILE A 17 2.583 8.703 1.266 1.00 0.00 C ATOM 247 O ILE A 17 2.943 9.869 1.307 1.00 0.00 O ATOM 248 CB ILE A 17 2.701 6.905 3.085 1.00 0.00 C ATOM 249 CG1 ILE A 17 1.966 6.362 4.351 1.00 0.00 C ATOM 250 CG2 ILE A 17 4.162 7.333 3.401 1.00 0.00 C ATOM 251 CD1 ILE A 17 2.593 5.066 4.933 1.00 0.00 C ATOM 0 H ILE A 17 0.486 6.745 1.718 1.00 0.00 H new ATOM 0 HA ILE A 17 1.862 8.869 3.251 1.00 0.00 H new ATOM 0 HB ILE A 17 2.750 6.096 2.356 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.970 7.134 5.121 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.923 6.168 4.099 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.705 6.488 3.824 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.653 7.657 2.483 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.154 8.154 4.118 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.028 4.751 5.810 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.564 4.278 4.180 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.627 5.258 5.218 1.00 0.00 H new ATOM 263 N ALA A 18 2.786 7.922 0.180 1.00 0.00 N ATOM 264 CA ALA A 18 3.549 8.434 -0.955 1.00 0.00 C ATOM 265 C ALA A 18 2.885 9.641 -1.568 1.00 0.00 C ATOM 266 O ALA A 18 3.614 10.532 -1.967 1.00 0.00 O ATOM 267 CB ALA A 18 3.742 7.380 -2.074 1.00 0.00 C ATOM 0 H ALA A 18 2.441 6.968 0.076 1.00 0.00 H new ATOM 0 HA ALA A 18 4.523 8.702 -0.546 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.316 7.818 -2.891 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.278 6.519 -1.674 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.768 7.061 -2.445 1.00 0.00 H new ATOM 273 N ALA A 19 1.536 9.703 -1.664 1.00 0.00 N ATOM 274 CA ALA A 19 0.898 10.851 -2.314 1.00 0.00 C ATOM 275 C ALA A 19 1.566 12.153 -1.935 1.00 0.00 C ATOM 276 O ALA A 19 1.792 12.975 -2.809 1.00 0.00 O ATOM 277 CB ALA A 19 -0.604 10.976 -1.948 1.00 0.00 C ATOM 0 H ALA A 19 0.895 8.993 -1.310 1.00 0.00 H new ATOM 0 HA ALA A 19 1.003 10.669 -3.384 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.031 11.842 -2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.131 10.075 -2.262 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.707 11.099 -0.870 1.00 0.00 H new ATOM 283 N HIS A 20 1.895 12.366 -0.640 1.00 0.00 N ATOM 284 CA HIS A 20 2.516 13.633 -0.260 1.00 0.00 C ATOM 285 C HIS A 20 3.818 13.807 -1.013 1.00 0.00 C ATOM 286 O HIS A 20 4.035 14.864 -1.584 1.00 0.00 O ATOM 287 CB HIS A 20 2.774 13.731 1.268 1.00 0.00 C ATOM 288 CG HIS A 20 3.003 15.169 1.655 1.00 0.00 C ATOM 289 ND1 HIS A 20 2.029 16.047 1.743 1.00 0.00 N ATOM 290 CD2 HIS A 20 4.181 15.752 1.956 1.00 0.00 C ATOM 291 CE1 HIS A 20 2.510 17.198 2.094 1.00 0.00 C ATOM 292 NE2 HIS A 20 3.755 17.098 2.235 1.00 0.00 N ATOM 0 H HIS A 20 1.745 11.704 0.121 1.00 0.00 H new ATOM 0 HA HIS A 20 1.820 14.430 -0.522 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.923 13.328 1.817 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.641 13.129 1.539 1.00 0.00 H new ATOM 0 HD2 HIS A 20 5.173 15.325 1.981 1.00 0.00 H new ATOM 0 HE1 HIS A 20 1.933 18.099 2.242 1.00 0.00 H new ATOM 0 HE2 HIS A 20 4.374 17.861 2.508 1.00 0.00 H new ATOM 300 N VAL A 21 4.690 12.771 -1.030 1.00 0.00 N ATOM 301 CA VAL A 21 5.950 12.871 -1.768 1.00 0.00 C ATOM 302 C VAL A 21 5.651 12.752 -3.248 1.00 0.00 C ATOM 303 O VAL A 21 5.839 13.722 -3.965 1.00 0.00 O ATOM 304 CB VAL A 21 7.001 11.822 -1.289 1.00 0.00 C ATOM 305 CG1 VAL A 21 8.259 11.827 -2.202 1.00 0.00 C ATOM 306 CG2 VAL A 21 7.412 12.095 0.184 1.00 0.00 C ATOM 0 H VAL A 21 4.541 11.883 -0.551 1.00 0.00 H new ATOM 0 HA VAL A 21 6.406 13.841 -1.571 1.00 0.00 H new ATOM 0 HB VAL A 21 6.538 10.837 -1.351 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.973 11.086 -1.842 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.968 11.584 -3.224 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.720 12.814 -2.181 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.145 11.353 0.500 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.847 13.092 0.262 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.533 12.032 0.825 1.00 0.00 H new ATOM 316 N ALA A 22 5.187 11.574 -3.728 1.00 0.00 N ATOM 317 CA ALA A 22 4.879 11.406 -5.147 1.00 0.00 C ATOM 318 C ALA A 22 3.519 12.008 -5.428 1.00 0.00 C ATOM 319 O ALA A 22 2.575 11.273 -5.671 1.00 0.00 O ATOM 320 CB ALA A 22 4.924 9.903 -5.534 1.00 0.00 C ATOM 0 H ALA A 22 5.024 10.746 -3.156 1.00 0.00 H new ATOM 0 HA ALA A 22 5.624 11.921 -5.753 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.693 9.793 -6.593 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.920 9.506 -5.337 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.191 9.353 -4.944 1.00 0.00 H new ATOM 326 N SER A 23 3.402 13.356 -5.405 1.00 0.00 N ATOM 327 CA SER A 23 2.126 13.989 -5.728 1.00 0.00 C ATOM 328 C SER A 23 1.989 14.009 -7.228 1.00 0.00 C ATOM 329 O SER A 23 1.167 13.308 -7.795 1.00 0.00 O ATOM 330 CB SER A 23 2.054 15.433 -5.165 1.00 0.00 C ATOM 331 OG SER A 23 0.753 16.012 -5.359 1.00 0.00 O ATOM 0 H SER A 23 4.158 14.000 -5.172 1.00 0.00 H new ATOM 0 HA SER A 23 1.312 13.425 -5.273 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.293 15.422 -4.102 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.805 16.053 -5.654 1.00 0.00 H new ATOM 0 HG SER A 23 0.741 16.921 -4.992 1.00 0.00 H new TER 337 SER A 23