USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 189 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 -5 GLN : amide:sc= -1.32 K(o=-1.3,f=-2.8!) USER MOD Single : A -6 LYS NZ :NH3+ -173:sc= -1.2 (180deg=-1.36) USER MOD Single : A -7 MET CE :methyl -141:sc= -0.354 (180deg=-1.18) USER MOD Single : A -9 LYS NZ :NH3+ -166:sc=-0.00584 (180deg=-0.0787) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0.021 USER MOD Single : A 35 SER OG : rot 180:sc= -2.3! USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN : amide:sc= -1.9 X(o=-1.9,f=-1.7!) USER MOD Single : A -14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -16 SER N :NH3+ 152:sc= 0.0266 (180deg=0) USER MOD Single : A -16 SER OG : rot 180:sc= 0.0211 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 27.058 -23.575 5.985 1.00 0.00 N ATOM 35 CA SER A -16 25.839 -23.486 5.191 1.00 0.00 C ATOM 36 C SER A -16 25.406 -22.032 5.019 1.00 0.00 C ATOM 37 O SER A -16 25.195 -21.315 5.999 1.00 0.00 O ATOM 38 CB SER A -16 24.717 -24.291 5.848 1.00 0.00 C ATOM 39 OG SER A -16 25.126 -25.624 6.101 1.00 0.00 O ATOM 0 H1 SER A -16 27.082 -24.488 6.482 1.00 0.00 H new ATOM 0 H2 SER A -16 27.886 -23.499 5.360 1.00 0.00 H new ATOM 0 H3 SER A -16 27.077 -22.802 6.680 1.00 0.00 H new ATOM 0 HA SER A -16 26.046 -23.903 4.206 1.00 0.00 H new ATOM 0 HB2 SER A -16 24.422 -23.814 6.783 1.00 0.00 H new ATOM 0 HB3 SER A -16 23.840 -24.293 5.201 1.00 0.00 H new ATOM 0 HG SER A -16 24.392 -26.117 6.523 1.00 0.00 H new ATOM 45 N VAL A -15 25.264 -21.605 3.770 1.00 0.00 N ATOM 46 CA VAL A -15 24.857 -20.237 3.478 1.00 0.00 C ATOM 47 C VAL A -15 23.355 -20.155 3.250 1.00 0.00 C ATOM 48 O VAL A -15 22.750 -19.096 3.417 1.00 0.00 O ATOM 49 CB VAL A -15 25.585 -19.682 2.239 1.00 0.00 C ATOM 50 CG1 VAL A -15 25.303 -18.197 2.073 1.00 0.00 C ATOM 51 CG2 VAL A -15 27.081 -19.940 2.338 1.00 0.00 C ATOM 0 H VAL A -15 25.424 -22.184 2.946 1.00 0.00 H new ATOM 0 HA VAL A -15 25.127 -19.634 4.345 1.00 0.00 H new ATOM 0 HB VAL A -15 25.208 -20.200 1.357 1.00 0.00 H new ATOM 0 HG11 VAL A -15 25.826 -17.824 1.193 1.00 0.00 H new ATOM 0 HG12 VAL A -15 24.231 -18.042 1.951 1.00 0.00 H new ATOM 0 HG13 VAL A -15 25.650 -17.660 2.956 1.00 0.00 H new ATOM 0 HG21 VAL A -15 27.578 -19.541 1.454 1.00 0.00 H new ATOM 0 HG22 VAL A -15 27.476 -19.451 3.228 1.00 0.00 H new ATOM 0 HG23 VAL A -15 27.262 -21.013 2.403 1.00 0.00 H new ATOM 61 N LYS A -14 22.753 -21.282 2.898 1.00 0.00 N ATOM 62 CA LYS A -14 21.317 -21.337 2.683 1.00 0.00 C ATOM 63 C LYS A -14 20.615 -21.539 4.016 1.00 0.00 C ATOM 64 O LYS A -14 19.532 -21.002 4.252 1.00 0.00 O ATOM 65 CB LYS A -14 20.957 -22.465 1.714 1.00 0.00 C ATOM 66 CG LYS A -14 19.518 -22.413 1.227 1.00 0.00 C ATOM 67 CD LYS A -14 19.402 -22.871 -0.218 1.00 0.00 C ATOM 68 CE LYS A -14 19.993 -21.848 -1.175 1.00 0.00 C ATOM 69 NZ LYS A -14 20.294 -22.443 -2.507 1.00 0.00 N ATOM 0 H LYS A -14 23.237 -22.169 2.756 1.00 0.00 H new ATOM 0 HA LYS A -14 20.988 -20.397 2.241 1.00 0.00 H new ATOM 0 HB2 LYS A -14 21.625 -22.420 0.854 1.00 0.00 H new ATOM 0 HB3 LYS A -14 21.132 -23.423 2.204 1.00 0.00 H new ATOM 0 HG2 LYS A -14 18.895 -23.044 1.861 1.00 0.00 H new ATOM 0 HG3 LYS A -14 19.138 -21.395 1.319 1.00 0.00 H new ATOM 0 HD2 LYS A -14 19.915 -23.825 -0.341 1.00 0.00 H new ATOM 0 HD3 LYS A -14 18.354 -23.039 -0.465 1.00 0.00 H new ATOM 0 HE2 LYS A -14 19.295 -21.019 -1.297 1.00 0.00 H new ATOM 0 HE3 LYS A -14 20.907 -21.435 -0.747 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 20.695 -21.714 -3.130 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 20.979 -23.217 -2.395 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 19.418 -22.814 -2.927 1.00 0.00 H new ATOM 83 N GLU A -13 21.256 -22.303 4.895 1.00 0.00 N ATOM 84 CA GLU A -13 20.716 -22.562 6.215 1.00 0.00 C ATOM 85 C GLU A -13 20.983 -21.372 7.122 1.00 0.00 C ATOM 86 O GLU A -13 20.167 -21.026 7.975 1.00 0.00 O ATOM 87 CB GLU A -13 21.328 -23.830 6.812 1.00 0.00 C ATOM 88 CG GLU A -13 20.535 -25.091 6.505 1.00 0.00 C ATOM 89 CD GLU A -13 20.111 -25.834 7.758 1.00 0.00 C ATOM 90 OE1 GLU A -13 19.381 -25.242 8.580 1.00 0.00 O ATOM 91 OE2 GLU A -13 20.511 -27.006 7.916 1.00 0.00 O ATOM 0 H GLU A -13 22.153 -22.753 4.711 1.00 0.00 H new ATOM 0 HA GLU A -13 19.640 -22.712 6.128 1.00 0.00 H new ATOM 0 HB2 GLU A -13 22.343 -23.947 6.432 1.00 0.00 H new ATOM 0 HB3 GLU A -13 21.404 -23.713 7.893 1.00 0.00 H new ATOM 0 HG2 GLU A -13 19.650 -24.827 5.927 1.00 0.00 H new ATOM 0 HG3 GLU A -13 21.138 -25.752 5.882 1.00 0.00 H new ATOM 98 N LEU A -12 22.135 -20.745 6.919 1.00 0.00 N ATOM 99 CA LEU A -12 22.518 -19.580 7.704 1.00 0.00 C ATOM 100 C LEU A -12 21.744 -18.345 7.257 1.00 0.00 C ATOM 101 O LEU A -12 21.569 -17.399 8.025 1.00 0.00 O ATOM 102 CB LEU A -12 24.023 -19.328 7.587 1.00 0.00 C ATOM 103 CG LEU A -12 24.560 -18.203 8.474 1.00 0.00 C ATOM 104 CD1 LEU A -12 24.635 -18.657 9.924 1.00 0.00 C ATOM 105 CD2 LEU A -12 25.926 -17.746 7.985 1.00 0.00 C ATOM 0 H LEU A -12 22.820 -21.024 6.217 1.00 0.00 H new ATOM 0 HA LEU A -12 22.274 -19.780 8.747 1.00 0.00 H new ATOM 0 HB2 LEU A -12 24.551 -20.249 7.834 1.00 0.00 H new ATOM 0 HB3 LEU A -12 24.258 -19.095 6.548 1.00 0.00 H new ATOM 0 HG LEU A -12 23.873 -17.359 8.414 1.00 0.00 H new ATOM 0 HD11 LEU A -12 25.019 -17.844 10.540 1.00 0.00 H new ATOM 0 HD12 LEU A -12 23.640 -18.936 10.270 1.00 0.00 H new ATOM 0 HD13 LEU A -12 25.300 -19.517 10.002 1.00 0.00 H new ATOM 0 HD21 LEU A -12 26.293 -16.945 8.627 1.00 0.00 H new ATOM 0 HD22 LEU A -12 26.622 -18.584 8.015 1.00 0.00 H new ATOM 0 HD23 LEU A -12 25.843 -17.381 6.961 1.00 0.00 H new ATOM 117 N ASN A -11 21.283 -18.357 6.010 1.00 0.00 N ATOM 118 CA ASN A -11 20.527 -17.237 5.467 1.00 0.00 C ATOM 119 C ASN A -11 19.112 -17.216 6.026 1.00 0.00 C ATOM 120 O ASN A -11 18.549 -16.154 6.295 1.00 0.00 O ATOM 121 CB ASN A -11 20.486 -17.309 3.938 1.00 0.00 C ATOM 122 CG ASN A -11 21.515 -16.404 3.290 1.00 0.00 C ATOM 123 OD1 ASN A -11 22.316 -16.846 2.466 1.00 0.00 O ATOM 124 ND2 ASN A -11 21.498 -15.129 3.658 1.00 0.00 N ATOM 0 H ASN A -11 21.420 -19.130 5.358 1.00 0.00 H new ATOM 0 HA ASN A -11 21.029 -16.316 5.763 1.00 0.00 H new ATOM 0 HB2 ASN A -11 20.659 -18.337 3.620 1.00 0.00 H new ATOM 0 HB3 ASN A -11 19.491 -17.031 3.590 1.00 0.00 H new ATOM 0 HD21 ASN A -11 22.166 -14.473 3.254 1.00 0.00 H new ATOM 0 HD22 ASN A -11 20.817 -14.805 4.344 1.00 0.00 H new ATOM 131 N VAL A -10 18.546 -18.401 6.197 1.00 0.00 N ATOM 132 CA VAL A -10 17.195 -18.540 6.725 1.00 0.00 C ATOM 133 C VAL A -10 17.157 -18.270 8.227 1.00 0.00 C ATOM 134 O VAL A -10 16.121 -17.892 8.772 1.00 0.00 O ATOM 135 CB VAL A -10 16.629 -19.947 6.454 1.00 0.00 C ATOM 136 CG1 VAL A -10 15.159 -20.017 6.841 1.00 0.00 C ATOM 137 CG2 VAL A -10 16.822 -20.331 4.993 1.00 0.00 C ATOM 0 H VAL A -10 19.003 -19.286 5.977 1.00 0.00 H new ATOM 0 HA VAL A -10 16.579 -17.802 6.212 1.00 0.00 H new ATOM 0 HB VAL A -10 17.177 -20.661 7.068 1.00 0.00 H new ATOM 0 HG11 VAL A -10 14.778 -21.019 6.642 1.00 0.00 H new ATOM 0 HG12 VAL A -10 15.051 -19.792 7.902 1.00 0.00 H new ATOM 0 HG13 VAL A -10 14.594 -19.291 6.257 1.00 0.00 H new ATOM 0 HG21 VAL A -10 16.416 -21.328 4.822 1.00 0.00 H new ATOM 0 HG22 VAL A -10 16.303 -19.614 4.357 1.00 0.00 H new ATOM 0 HG23 VAL A -10 17.885 -20.327 4.753 1.00 0.00 H new ATOM 147 N LYS A -9 18.294 -18.469 8.889 1.00 0.00 N ATOM 148 CA LYS A -9 18.392 -18.251 10.329 1.00 0.00 C ATOM 149 C LYS A -9 17.893 -16.859 10.712 1.00 0.00 C ATOM 150 O LYS A -9 17.399 -16.649 11.820 1.00 0.00 O ATOM 151 CB LYS A -9 19.839 -18.436 10.796 1.00 0.00 C ATOM 152 CG LYS A -9 20.000 -19.496 11.873 1.00 0.00 C ATOM 153 CD LYS A -9 20.040 -20.895 11.277 1.00 0.00 C ATOM 154 CE LYS A -9 18.707 -21.608 11.437 1.00 0.00 C ATOM 155 NZ LYS A -9 18.453 -22.003 12.850 1.00 0.00 N ATOM 0 H LYS A -9 19.161 -18.781 8.451 1.00 0.00 H new ATOM 0 HA LYS A -9 17.759 -18.988 10.824 1.00 0.00 H new ATOM 0 HB2 LYS A -9 20.457 -18.704 9.939 1.00 0.00 H new ATOM 0 HB3 LYS A -9 20.214 -17.485 11.175 1.00 0.00 H new ATOM 0 HG2 LYS A -9 20.917 -19.311 12.432 1.00 0.00 H new ATOM 0 HG3 LYS A -9 19.175 -19.425 12.581 1.00 0.00 H new ATOM 0 HD2 LYS A -9 20.296 -20.834 10.219 1.00 0.00 H new ATOM 0 HD3 LYS A -9 20.825 -21.476 11.762 1.00 0.00 H new ATOM 0 HE2 LYS A -9 17.904 -20.957 11.092 1.00 0.00 H new ATOM 0 HE3 LYS A -9 18.692 -22.495 10.804 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 17.667 -22.683 12.884 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 19.308 -22.442 13.247 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 18.207 -21.160 13.407 1.00 0.00 H new ATOM 169 N GLU A -8 18.027 -15.911 9.790 1.00 0.00 N ATOM 170 CA GLU A -8 17.589 -14.541 10.036 1.00 0.00 C ATOM 171 C GLU A -8 16.097 -14.493 10.327 1.00 0.00 C ATOM 172 O GLU A -8 15.644 -13.759 11.205 1.00 0.00 O ATOM 173 CB GLU A -8 17.918 -13.651 8.835 1.00 0.00 C ATOM 174 CG GLU A -8 18.070 -12.181 9.191 1.00 0.00 C ATOM 175 CD GLU A -8 19.179 -11.504 8.410 1.00 0.00 C ATOM 176 OE1 GLU A -8 19.247 -11.707 7.179 1.00 0.00 O ATOM 177 OE2 GLU A -8 19.978 -10.770 9.028 1.00 0.00 O ATOM 0 H GLU A -8 18.434 -16.065 8.868 1.00 0.00 H new ATOM 0 HA GLU A -8 18.123 -14.167 10.910 1.00 0.00 H new ATOM 0 HB2 GLU A -8 18.842 -14.002 8.375 1.00 0.00 H new ATOM 0 HB3 GLU A -8 17.130 -13.756 8.089 1.00 0.00 H new ATOM 0 HG2 GLU A -8 17.129 -11.665 9.000 1.00 0.00 H new ATOM 0 HG3 GLU A -8 18.273 -12.088 10.258 1.00 0.00 H new ATOM 184 N MET A -7 15.344 -15.284 9.583 1.00 0.00 N ATOM 185 CA MET A -7 13.900 -15.349 9.745 1.00 0.00 C ATOM 186 C MET A -7 13.526 -16.191 10.961 1.00 0.00 C ATOM 187 O MET A -7 12.596 -15.858 11.701 1.00 0.00 O ATOM 188 CB MET A -7 13.250 -15.930 8.488 1.00 0.00 C ATOM 189 CG MET A -7 13.075 -14.914 7.369 1.00 0.00 C ATOM 190 SD MET A -7 14.187 -15.208 5.979 1.00 0.00 S ATOM 191 CE MET A -7 13.554 -16.766 5.361 1.00 0.00 C ATOM 0 H MET A -7 15.712 -15.896 8.854 1.00 0.00 H new ATOM 0 HA MET A -7 13.531 -14.335 9.900 1.00 0.00 H new ATOM 0 HB2 MET A -7 13.858 -16.758 8.124 1.00 0.00 H new ATOM 0 HB3 MET A -7 12.275 -16.341 8.750 1.00 0.00 H new ATOM 0 HG2 MET A -7 12.044 -14.943 7.016 1.00 0.00 H new ATOM 0 HG3 MET A -7 13.250 -13.913 7.763 1.00 0.00 H new ATOM 0 HE1 MET A -7 14.385 -17.400 5.053 1.00 0.00 H new ATOM 0 HE2 MET A -7 12.988 -17.266 6.147 1.00 0.00 H new ATOM 0 HE3 MET A -7 12.903 -16.581 4.507 1.00 0.00 H new ATOM 201 N LYS A -6 14.260 -17.284 11.162 1.00 0.00 N ATOM 202 CA LYS A -6 14.012 -18.182 12.285 1.00 0.00 C ATOM 203 C LYS A -6 14.022 -17.421 13.606 1.00 0.00 C ATOM 204 O LYS A -6 13.070 -17.506 14.382 1.00 0.00 O ATOM 205 CB LYS A -6 15.056 -19.300 12.313 1.00 0.00 C ATOM 206 CG LYS A -6 14.453 -20.693 12.397 1.00 0.00 C ATOM 207 CD LYS A -6 14.227 -21.286 11.016 1.00 0.00 C ATOM 208 CE LYS A -6 12.875 -20.884 10.447 1.00 0.00 C ATOM 209 NZ LYS A -6 13.008 -20.196 9.134 1.00 0.00 N ATOM 0 H LYS A -6 15.033 -17.568 10.560 1.00 0.00 H new ATOM 0 HA LYS A -6 13.024 -18.623 12.153 1.00 0.00 H new ATOM 0 HB2 LYS A -6 15.672 -19.233 11.416 1.00 0.00 H new ATOM 0 HB3 LYS A -6 15.717 -19.147 13.166 1.00 0.00 H new ATOM 0 HG2 LYS A -6 15.115 -21.343 12.970 1.00 0.00 H new ATOM 0 HG3 LYS A -6 13.506 -20.649 12.935 1.00 0.00 H new ATOM 0 HD2 LYS A -6 15.018 -20.955 10.343 1.00 0.00 H new ATOM 0 HD3 LYS A -6 14.290 -22.373 11.072 1.00 0.00 H new ATOM 0 HE2 LYS A -6 12.252 -21.771 10.331 1.00 0.00 H new ATOM 0 HE3 LYS A -6 12.366 -20.227 11.151 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 12.080 -19.834 8.836 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 13.676 -19.404 9.223 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 13.361 -20.869 8.424 1.00 0.00 H new ATOM 223 N GLN A -5 15.093 -16.673 13.858 1.00 0.00 N ATOM 224 CA GLN A -5 15.192 -15.903 15.087 1.00 0.00 C ATOM 225 C GLN A -5 14.502 -14.550 14.947 1.00 0.00 C ATOM 226 O GLN A -5 14.703 -13.648 15.762 1.00 0.00 O ATOM 227 CB GLN A -5 16.654 -15.681 15.433 1.00 0.00 C ATOM 228 CG GLN A -5 17.295 -16.840 16.179 1.00 0.00 C ATOM 229 CD GLN A -5 17.697 -17.976 15.258 1.00 0.00 C ATOM 230 OE1 GLN A -5 18.744 -17.925 14.612 1.00 0.00 O ATOM 231 NE2 GLN A -5 16.863 -19.007 15.193 1.00 0.00 N ATOM 0 H GLN A -5 15.894 -16.586 13.233 1.00 0.00 H new ATOM 0 HA GLN A -5 14.698 -16.465 15.879 1.00 0.00 H new ATOM 0 HB2 GLN A -5 17.211 -15.501 14.514 1.00 0.00 H new ATOM 0 HB3 GLN A -5 16.741 -14.779 16.040 1.00 0.00 H new ATOM 0 HG2 GLN A -5 18.175 -16.481 16.713 1.00 0.00 H new ATOM 0 HG3 GLN A -5 16.598 -17.214 16.929 1.00 0.00 H new ATOM 0 HE21 GLN A -5 16.006 -19.006 15.747 1.00 0.00 H new ATOM 0 HE22 GLN A -5 17.079 -19.800 14.589 1.00 0.00 H new ATOM 240 N LEU A -4 13.665 -14.429 13.929 1.00 0.00 N ATOM 241 CA LEU A -4 12.909 -13.209 13.687 1.00 0.00 C ATOM 242 C LEU A -4 11.576 -13.281 14.407 1.00 0.00 C ATOM 243 O LEU A -4 11.324 -12.556 15.368 1.00 0.00 O ATOM 244 CB LEU A -4 12.693 -12.994 12.188 1.00 0.00 C ATOM 245 CG LEU A -4 12.695 -11.530 11.737 1.00 0.00 C ATOM 246 CD1 LEU A -4 13.853 -11.260 10.789 1.00 0.00 C ATOM 247 CD2 LEU A -4 11.370 -11.170 11.078 1.00 0.00 C ATOM 0 H LEU A -4 13.490 -15.170 13.250 1.00 0.00 H new ATOM 0 HA LEU A -4 13.478 -12.363 14.072 1.00 0.00 H new ATOM 0 HB2 LEU A -4 13.472 -13.527 11.644 1.00 0.00 H new ATOM 0 HB3 LEU A -4 11.742 -13.444 11.905 1.00 0.00 H new ATOM 0 HG LEU A -4 12.822 -10.903 12.619 1.00 0.00 H new ATOM 0 HD11 LEU A -4 13.835 -10.214 10.481 1.00 0.00 H new ATOM 0 HD12 LEU A -4 14.795 -11.473 11.295 1.00 0.00 H new ATOM 0 HD13 LEU A -4 13.760 -11.898 9.910 1.00 0.00 H new ATOM 0 HD21 LEU A -4 11.391 -10.126 10.765 1.00 0.00 H new ATOM 0 HD22 LEU A -4 11.212 -11.807 10.208 1.00 0.00 H new ATOM 0 HD23 LEU A -4 10.558 -11.319 11.789 1.00 0.00 H new ATOM 706 N GLY A 29 9.748 -0.011 0.548 1.00 0.00 N ATOM 707 CA GLY A 29 9.813 0.313 -0.865 1.00 0.00 C ATOM 708 C GLY A 29 11.010 -0.320 -1.546 1.00 0.00 C ATOM 709 O GLY A 29 10.875 -0.956 -2.592 1.00 0.00 O ATOM 0 HA2 GLY A 29 8.899 -0.023 -1.355 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.860 1.395 -0.986 1.00 0.00 H new ATOM 713 N ILE A 30 12.186 -0.147 -0.949 1.00 0.00 N ATOM 714 CA ILE A 30 13.411 -0.707 -1.502 1.00 0.00 C ATOM 715 C ILE A 30 13.345 -2.232 -1.541 1.00 0.00 C ATOM 716 O ILE A 30 13.951 -2.867 -2.404 1.00 0.00 O ATOM 717 CB ILE A 30 14.645 -0.272 -0.687 1.00 0.00 C ATOM 718 CG1 ILE A 30 14.679 1.253 -0.557 1.00 0.00 C ATOM 719 CG2 ILE A 30 15.922 -0.784 -1.339 1.00 0.00 C ATOM 720 CD1 ILE A 30 15.915 1.774 0.145 1.00 0.00 C ATOM 0 H ILE A 30 12.314 0.376 -0.083 1.00 0.00 H new ATOM 0 HA ILE A 30 13.508 -0.325 -2.518 1.00 0.00 H new ATOM 0 HB ILE A 30 14.576 -0.704 0.311 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.623 1.695 -1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 30 13.795 1.583 -0.011 1.00 0.00 H new ATOM 0 HG21 ILE A 30 16.783 -0.468 -0.750 1.00 0.00 H new ATOM 0 HG22 ILE A 30 15.895 -1.873 -1.386 1.00 0.00 H new ATOM 0 HG23 ILE A 30 16.003 -0.379 -2.348 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.871 2.862 0.201 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.963 1.361 1.152 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.803 1.475 -0.412 1.00 0.00 H new ATOM 732 N ASN A 31 12.603 -2.813 -0.602 1.00 0.00 N ATOM 733 CA ASN A 31 12.454 -4.264 -0.530 1.00 0.00 C ATOM 734 C ASN A 31 11.978 -4.828 -1.865 1.00 0.00 C ATOM 735 O ASN A 31 12.702 -5.570 -2.529 1.00 0.00 O ATOM 736 CB ASN A 31 11.471 -4.642 0.582 1.00 0.00 C ATOM 737 CG ASN A 31 12.174 -5.147 1.827 1.00 0.00 C ATOM 738 OD1 ASN A 31 12.274 -6.354 2.051 1.00 0.00 O ATOM 739 ND2 ASN A 31 12.668 -4.223 2.643 1.00 0.00 N ATOM 0 H ASN A 31 12.095 -2.301 0.120 1.00 0.00 H new ATOM 0 HA ASN A 31 13.429 -4.695 -0.303 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.864 -3.773 0.838 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.790 -5.410 0.216 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.154 -4.502 3.495 1.00 0.00 H new ATOM 0 HD22 ASN A 31 12.562 -3.234 2.417 1.00 0.00 H new ATOM 746 N SER A 32 10.760 -4.467 -2.257 1.00 0.00 N ATOM 747 CA SER A 32 10.196 -4.933 -3.518 1.00 0.00 C ATOM 748 C SER A 32 11.099 -4.541 -4.682 1.00 0.00 C ATOM 749 O SER A 32 11.181 -5.248 -5.686 1.00 0.00 O ATOM 750 CB SER A 32 8.795 -4.354 -3.722 1.00 0.00 C ATOM 751 OG SER A 32 8.049 -4.384 -2.518 1.00 0.00 O ATOM 0 H SER A 32 10.146 -3.854 -1.720 1.00 0.00 H new ATOM 0 HA SER A 32 10.124 -6.020 -3.482 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.871 -3.327 -4.080 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.272 -4.922 -4.491 1.00 0.00 H new ATOM 0 HG SER A 32 7.158 -4.007 -2.676 1.00 0.00 H new ATOM 757 N PHE A 33 11.779 -3.409 -4.534 1.00 0.00 N ATOM 758 CA PHE A 33 12.685 -2.915 -5.561 1.00 0.00 C ATOM 759 C PHE A 33 13.869 -3.867 -5.731 1.00 0.00 C ATOM 760 O PHE A 33 14.221 -4.245 -6.849 1.00 0.00 O ATOM 761 CB PHE A 33 13.167 -1.502 -5.194 1.00 0.00 C ATOM 762 CG PHE A 33 14.566 -1.180 -5.649 1.00 0.00 C ATOM 763 CD1 PHE A 33 14.830 -0.901 -6.979 1.00 0.00 C ATOM 764 CD2 PHE A 33 15.612 -1.157 -4.741 1.00 0.00 C ATOM 765 CE1 PHE A 33 16.114 -0.604 -7.397 1.00 0.00 C ATOM 766 CE2 PHE A 33 16.898 -0.862 -5.152 1.00 0.00 C ATOM 767 CZ PHE A 33 17.149 -0.585 -6.482 1.00 0.00 C ATOM 0 H PHE A 33 11.718 -2.815 -3.707 1.00 0.00 H new ATOM 0 HA PHE A 33 12.154 -2.866 -6.511 1.00 0.00 H new ATOM 0 HB2 PHE A 33 12.481 -0.774 -5.628 1.00 0.00 H new ATOM 0 HB3 PHE A 33 13.115 -1.384 -4.112 1.00 0.00 H new ATOM 0 HD1 PHE A 33 14.024 -0.915 -7.698 1.00 0.00 H new ATOM 0 HD2 PHE A 33 15.420 -1.372 -3.700 1.00 0.00 H new ATOM 0 HE1 PHE A 33 16.308 -0.387 -8.437 1.00 0.00 H new ATOM 0 HE2 PHE A 33 17.705 -0.848 -4.435 1.00 0.00 H new ATOM 0 HZ PHE A 33 18.153 -0.354 -6.806 1.00 0.00 H new ATOM 777 N VAL A 34 14.477 -4.252 -4.613 1.00 0.00 N ATOM 778 CA VAL A 34 15.618 -5.159 -4.639 1.00 0.00 C ATOM 779 C VAL A 34 15.277 -6.439 -5.390 1.00 0.00 C ATOM 780 O VAL A 34 15.794 -6.681 -6.474 1.00 0.00 O ATOM 781 CB VAL A 34 16.092 -5.516 -3.216 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.367 -6.347 -3.270 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.303 -4.255 -2.389 1.00 0.00 C ATOM 0 H VAL A 34 14.199 -3.950 -3.679 1.00 0.00 H new ATOM 0 HA VAL A 34 16.425 -4.640 -5.156 1.00 0.00 H new ATOM 0 HB VAL A 34 15.317 -6.112 -2.734 1.00 0.00 H new ATOM 0 HG11 VAL A 34 17.687 -6.589 -2.256 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.178 -7.268 -3.821 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.151 -5.779 -3.771 1.00 0.00 H new ATOM 0 HG21 VAL A 34 16.637 -4.528 -1.388 1.00 0.00 H new ATOM 0 HG22 VAL A 34 17.058 -3.629 -2.866 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.365 -3.704 -2.320 1.00 0.00 H new ATOM 793 N SER A 35 14.418 -7.266 -4.804 1.00 0.00 N ATOM 794 CA SER A 35 14.039 -8.526 -5.414 1.00 0.00 C ATOM 795 C SER A 35 13.656 -8.369 -6.863 1.00 0.00 C ATOM 796 O SER A 35 14.159 -9.104 -7.713 1.00 0.00 O ATOM 797 CB SER A 35 12.883 -9.165 -4.637 1.00 0.00 C ATOM 798 OG SER A 35 12.618 -10.479 -5.093 1.00 0.00 O ATOM 0 H SER A 35 13.972 -7.082 -3.905 1.00 0.00 H new ATOM 0 HA SER A 35 14.913 -9.176 -5.374 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.126 -9.189 -3.575 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.988 -8.553 -4.745 1.00 0.00 H new ATOM 0 HG SER A 35 11.877 -10.861 -4.578 1.00 0.00 H new ATOM 804 N GLY A 36 12.804 -7.411 -7.166 1.00 0.00 N ATOM 805 CA GLY A 36 12.442 -7.208 -8.553 1.00 0.00 C ATOM 806 C GLY A 36 13.671 -7.386 -9.418 1.00 0.00 C ATOM 807 O GLY A 36 13.652 -8.093 -10.425 1.00 0.00 O ATOM 0 H GLY A 36 12.362 -6.781 -6.497 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.669 -7.918 -8.847 1.00 0.00 H new ATOM 0 HA3 GLY A 36 12.027 -6.210 -8.691 1.00 0.00 H new ATOM 811 N VAL A 37 14.755 -6.756 -8.973 1.00 0.00 N ATOM 812 CA VAL A 37 16.035 -6.838 -9.632 1.00 0.00 C ATOM 813 C VAL A 37 16.911 -7.972 -9.084 1.00 0.00 C ATOM 814 O VAL A 37 17.235 -8.928 -9.789 1.00 0.00 O ATOM 815 CB VAL A 37 16.804 -5.507 -9.505 1.00 0.00 C ATOM 816 CG1 VAL A 37 18.109 -5.559 -10.287 1.00 0.00 C ATOM 817 CG2 VAL A 37 15.940 -4.346 -9.977 1.00 0.00 C ATOM 0 H VAL A 37 14.759 -6.172 -8.137 1.00 0.00 H new ATOM 0 HA VAL A 37 15.822 -7.049 -10.680 1.00 0.00 H new ATOM 0 HB VAL A 37 17.046 -5.351 -8.454 1.00 0.00 H new ATOM 0 HG11 VAL A 37 18.634 -4.609 -10.183 1.00 0.00 H new ATOM 0 HG12 VAL A 37 18.734 -6.364 -9.899 1.00 0.00 H new ATOM 0 HG13 VAL A 37 17.895 -5.741 -11.340 1.00 0.00 H new ATOM 0 HG21 VAL A 37 16.498 -3.415 -9.881 1.00 0.00 H new ATOM 0 HG22 VAL A 37 15.665 -4.498 -11.021 1.00 0.00 H new ATOM 0 HG23 VAL A 37 15.038 -4.293 -9.368 1.00 0.00 H new ATOM 827 N ALA A 38 17.336 -7.807 -7.826 1.00 0.00 N ATOM 828 CA ALA A 38 18.228 -8.741 -7.156 1.00 0.00 C ATOM 829 C ALA A 38 17.547 -9.948 -6.532 1.00 0.00 C ATOM 830 O ALA A 38 17.668 -11.078 -7.007 1.00 0.00 O ATOM 831 CB ALA A 38 19.022 -8.004 -6.081 1.00 0.00 C ATOM 0 H ALA A 38 17.064 -7.013 -7.246 1.00 0.00 H new ATOM 0 HA ALA A 38 18.875 -9.137 -7.939 1.00 0.00 H new ATOM 0 HB1 ALA A 38 19.690 -8.703 -5.579 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.608 -7.209 -6.542 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.335 -7.572 -5.353 1.00 0.00 H new ATOM 837 N SER A 39 16.895 -9.683 -5.411 1.00 0.00 N ATOM 838 CA SER A 39 16.242 -10.700 -4.604 1.00 0.00 C ATOM 839 C SER A 39 15.102 -11.431 -5.321 1.00 0.00 C ATOM 840 O SER A 39 14.415 -12.254 -4.715 1.00 0.00 O ATOM 841 CB SER A 39 15.760 -10.050 -3.315 1.00 0.00 C ATOM 842 OG SER A 39 16.162 -10.799 -2.181 1.00 0.00 O ATOM 0 H SER A 39 16.804 -8.741 -5.031 1.00 0.00 H new ATOM 0 HA SER A 39 16.975 -11.479 -4.393 1.00 0.00 H new ATOM 0 HB2 SER A 39 16.157 -9.037 -3.245 1.00 0.00 H new ATOM 0 HB3 SER A 39 14.673 -9.966 -3.332 1.00 0.00 H new ATOM 0 HG SER A 39 15.841 -10.358 -1.367 1.00 0.00 H new