USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=7 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= 0 X(o=0,f=-0.14) USER MOD Single : A -6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A -9 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0435) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.437 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN : amide:sc= 0.0231 X(o=0.023,f=0) USER MOD Single : A -14 LYS NZ :NH3+ -158:sc= -0.0696 (180deg=-0.462) USER MOD Single : A -16 SER N :NH3+ -148:sc= 0.0848 (180deg=0) USER MOD Single : A -16 SER OG : rot 35:sc= -0.8 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 -6.815 16.786 37.884 1.00 0.00 N ATOM 35 CA SER A -16 -6.538 18.185 37.586 1.00 0.00 C ATOM 36 C SER A -16 -6.259 18.381 36.099 1.00 0.00 C ATOM 37 O SER A -16 -5.339 17.776 35.543 1.00 0.00 O ATOM 38 CB SER A -16 -5.348 18.679 38.411 1.00 0.00 C ATOM 39 OG SER A -16 -4.266 17.768 38.344 1.00 0.00 O ATOM 0 H1 SER A -16 -7.489 16.726 38.673 1.00 0.00 H new ATOM 0 H2 SER A -16 -7.223 16.326 37.045 1.00 0.00 H new ATOM 0 H3 SER A -16 -5.931 16.305 38.147 1.00 0.00 H new ATOM 0 HA SER A -16 -7.420 18.768 37.850 1.00 0.00 H new ATOM 0 HB2 SER A -16 -5.029 19.655 38.045 1.00 0.00 H new ATOM 0 HB3 SER A -16 -5.652 18.811 39.449 1.00 0.00 H new ATOM 0 HG SER A -16 -4.238 17.358 37.454 1.00 0.00 H new ATOM 45 N VAL A -15 -7.048 19.239 35.461 1.00 0.00 N ATOM 46 CA VAL A -15 -6.881 19.511 34.041 1.00 0.00 C ATOM 47 C VAL A -15 -6.032 20.754 33.827 1.00 0.00 C ATOM 48 O VAL A -15 -5.396 20.913 32.785 1.00 0.00 O ATOM 49 CB VAL A -15 -8.240 19.700 33.338 1.00 0.00 C ATOM 50 CG1 VAL A -15 -8.057 19.776 31.831 1.00 0.00 C ATOM 51 CG2 VAL A -15 -9.193 18.576 33.712 1.00 0.00 C ATOM 0 H VAL A -15 -7.807 19.756 35.905 1.00 0.00 H new ATOM 0 HA VAL A -15 -6.379 18.647 33.606 1.00 0.00 H new ATOM 0 HB VAL A -15 -8.675 20.641 33.674 1.00 0.00 H new ATOM 0 HG11 VAL A -15 -9.027 19.909 31.353 1.00 0.00 H new ATOM 0 HG12 VAL A -15 -7.412 20.620 31.585 1.00 0.00 H new ATOM 0 HG13 VAL A -15 -7.600 18.853 31.473 1.00 0.00 H new ATOM 0 HG21 VAL A -15 -10.147 18.725 33.207 1.00 0.00 H new ATOM 0 HG22 VAL A -15 -8.766 17.621 33.407 1.00 0.00 H new ATOM 0 HG23 VAL A -15 -9.349 18.575 34.791 1.00 0.00 H new ATOM 61 N LYS A -14 -5.998 21.617 34.832 1.00 0.00 N ATOM 62 CA LYS A -14 -5.194 22.825 34.765 1.00 0.00 C ATOM 63 C LYS A -14 -3.757 22.496 35.143 1.00 0.00 C ATOM 64 O LYS A -14 -2.812 23.083 34.616 1.00 0.00 O ATOM 65 CB LYS A -14 -5.756 23.902 35.695 1.00 0.00 C ATOM 66 CG LYS A -14 -5.287 25.308 35.354 1.00 0.00 C ATOM 67 CD LYS A -14 -4.192 25.775 36.300 1.00 0.00 C ATOM 68 CE LYS A -14 -4.752 26.128 37.669 1.00 0.00 C ATOM 69 NZ LYS A -14 -5.721 27.259 37.602 1.00 0.00 N ATOM 0 H LYS A -14 -6.518 21.502 35.702 1.00 0.00 H new ATOM 0 HA LYS A -14 -5.220 23.213 33.747 1.00 0.00 H new ATOM 0 HB2 LYS A -14 -6.845 23.872 35.655 1.00 0.00 H new ATOM 0 HB3 LYS A -14 -5.468 23.671 36.720 1.00 0.00 H new ATOM 0 HG2 LYS A -14 -4.918 25.331 34.329 1.00 0.00 H new ATOM 0 HG3 LYS A -14 -6.131 25.996 35.404 1.00 0.00 H new ATOM 0 HD2 LYS A -14 -3.441 24.992 36.404 1.00 0.00 H new ATOM 0 HD3 LYS A -14 -3.690 26.644 35.876 1.00 0.00 H new ATOM 0 HE2 LYS A -14 -5.244 25.254 38.096 1.00 0.00 H new ATOM 0 HE3 LYS A -14 -3.933 26.391 38.339 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 -5.794 27.709 38.537 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 -5.391 27.958 36.906 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 -6.655 26.900 37.317 1.00 0.00 H new ATOM 83 N GLU A -13 -3.605 21.532 36.047 1.00 0.00 N ATOM 84 CA GLU A -13 -2.293 21.095 36.483 1.00 0.00 C ATOM 85 C GLU A -13 -1.686 20.172 35.440 1.00 0.00 C ATOM 86 O GLU A -13 -0.487 20.219 35.166 1.00 0.00 O ATOM 87 CB GLU A -13 -2.379 20.385 37.834 1.00 0.00 C ATOM 88 CG GLU A -13 -2.879 21.276 38.960 1.00 0.00 C ATOM 89 CD GLU A -13 -2.896 20.567 40.300 1.00 0.00 C ATOM 90 OE1 GLU A -13 -3.926 19.942 40.629 1.00 0.00 O ATOM 91 OE2 GLU A -13 -1.878 20.638 41.022 1.00 0.00 O ATOM 0 H GLU A -13 -4.381 21.040 36.490 1.00 0.00 H new ATOM 0 HA GLU A -13 -1.655 21.971 36.601 1.00 0.00 H new ATOM 0 HB2 GLU A -13 -3.042 19.525 37.741 1.00 0.00 H new ATOM 0 HB3 GLU A -13 -1.393 20.001 38.096 1.00 0.00 H new ATOM 0 HG2 GLU A -13 -2.244 22.159 39.028 1.00 0.00 H new ATOM 0 HG3 GLU A -13 -3.885 21.624 38.724 1.00 0.00 H new ATOM 98 N LEU A -12 -2.535 19.338 34.854 1.00 0.00 N ATOM 99 CA LEU A -12 -2.100 18.403 33.825 1.00 0.00 C ATOM 100 C LEU A -12 -1.781 19.139 32.528 1.00 0.00 C ATOM 101 O LEU A -12 -0.989 18.666 31.713 1.00 0.00 O ATOM 102 CB LEU A -12 -3.177 17.346 33.572 1.00 0.00 C ATOM 103 CG LEU A -12 -3.126 16.135 34.504 1.00 0.00 C ATOM 104 CD1 LEU A -12 -4.450 15.386 34.482 1.00 0.00 C ATOM 105 CD2 LEU A -12 -1.982 15.210 34.112 1.00 0.00 C ATOM 0 H LEU A -12 -3.530 19.290 35.074 1.00 0.00 H new ATOM 0 HA LEU A -12 -1.195 17.908 34.178 1.00 0.00 H new ATOM 0 HB2 LEU A -12 -4.156 17.817 33.666 1.00 0.00 H new ATOM 0 HB3 LEU A -12 -3.088 16.998 32.543 1.00 0.00 H new ATOM 0 HG LEU A -12 -2.951 16.490 35.520 1.00 0.00 H new ATOM 0 HD11 LEU A -12 -4.394 14.528 35.151 1.00 0.00 H new ATOM 0 HD12 LEU A -12 -5.249 16.050 34.810 1.00 0.00 H new ATOM 0 HD13 LEU A -12 -4.657 15.043 33.468 1.00 0.00 H new ATOM 0 HD21 LEU A -12 -1.960 14.353 34.785 1.00 0.00 H new ATOM 0 HD22 LEU A -12 -2.128 14.864 33.089 1.00 0.00 H new ATOM 0 HD23 LEU A -12 -1.038 15.750 34.181 1.00 0.00 H new ATOM 117 N ASN A -11 -2.400 20.302 32.344 1.00 0.00 N ATOM 118 CA ASN A -11 -2.181 21.103 31.147 1.00 0.00 C ATOM 119 C ASN A -11 -0.764 21.667 31.119 1.00 0.00 C ATOM 120 O ASN A -11 -0.212 21.937 30.052 1.00 0.00 O ATOM 121 CB ASN A -11 -3.200 22.243 31.075 1.00 0.00 C ATOM 122 CG ASN A -11 -4.135 22.110 29.888 1.00 0.00 C ATOM 123 OD1 ASN A -11 -4.165 22.971 29.009 1.00 0.00 O ATOM 124 ND2 ASN A -11 -4.904 21.029 29.858 1.00 0.00 N ATOM 0 H ASN A -11 -3.057 20.709 33.010 1.00 0.00 H new ATOM 0 HA ASN A -11 -2.311 20.455 30.280 1.00 0.00 H new ATOM 0 HB2 ASN A -11 -3.785 22.262 31.994 1.00 0.00 H new ATOM 0 HB3 ASN A -11 -2.672 23.195 31.013 1.00 0.00 H new ATOM 0 HD21 ASN A -11 -5.553 20.886 29.084 1.00 0.00 H new ATOM 0 HD22 ASN A -11 -4.846 20.341 30.609 1.00 0.00 H new ATOM 131 N VAL A -10 -0.184 21.843 32.299 1.00 0.00 N ATOM 132 CA VAL A -10 1.167 22.375 32.418 1.00 0.00 C ATOM 133 C VAL A -10 2.207 21.332 32.022 1.00 0.00 C ATOM 134 O VAL A -10 2.904 21.485 31.020 1.00 0.00 O ATOM 135 CB VAL A -10 1.458 22.855 33.853 1.00 0.00 C ATOM 136 CG1 VAL A -10 2.810 23.548 33.922 1.00 0.00 C ATOM 137 CG2 VAL A -10 0.352 23.777 34.343 1.00 0.00 C ATOM 0 H VAL A -10 -0.630 21.624 33.190 1.00 0.00 H new ATOM 0 HA VAL A -10 1.232 23.225 31.738 1.00 0.00 H new ATOM 0 HB VAL A -10 1.489 21.984 34.507 1.00 0.00 H new ATOM 0 HG11 VAL A -10 2.997 23.880 34.943 1.00 0.00 H new ATOM 0 HG12 VAL A -10 3.592 22.852 33.618 1.00 0.00 H new ATOM 0 HG13 VAL A -10 2.812 24.410 33.255 1.00 0.00 H new ATOM 0 HG21 VAL A -10 0.575 24.106 35.358 1.00 0.00 H new ATOM 0 HG22 VAL A -10 0.285 24.645 33.687 1.00 0.00 H new ATOM 0 HG23 VAL A -10 -0.598 23.242 34.335 1.00 0.00 H new ATOM 147 N LYS A -9 2.308 20.271 32.819 1.00 0.00 N ATOM 148 CA LYS A -9 3.264 19.200 32.556 1.00 0.00 C ATOM 149 C LYS A -9 3.172 18.717 31.110 1.00 0.00 C ATOM 150 O LYS A -9 4.151 18.229 30.546 1.00 0.00 O ATOM 151 CB LYS A -9 3.025 18.031 33.514 1.00 0.00 C ATOM 152 CG LYS A -9 3.932 18.050 34.735 1.00 0.00 C ATOM 153 CD LYS A -9 3.134 17.975 36.028 1.00 0.00 C ATOM 154 CE LYS A -9 3.800 18.771 37.139 1.00 0.00 C ATOM 155 NZ LYS A -9 5.166 18.263 37.444 1.00 0.00 N ATOM 0 H LYS A -9 1.738 20.130 33.653 1.00 0.00 H new ATOM 0 HA LYS A -9 4.266 19.598 32.717 1.00 0.00 H new ATOM 0 HB2 LYS A -9 1.986 18.048 33.843 1.00 0.00 H new ATOM 0 HB3 LYS A -9 3.173 17.095 32.976 1.00 0.00 H new ATOM 0 HG2 LYS A -9 4.626 17.211 34.686 1.00 0.00 H new ATOM 0 HG3 LYS A -9 4.531 18.960 34.729 1.00 0.00 H new ATOM 0 HD2 LYS A -9 2.127 18.357 35.858 1.00 0.00 H new ATOM 0 HD3 LYS A -9 3.033 16.934 36.335 1.00 0.00 H new ATOM 0 HE2 LYS A -9 3.859 19.820 36.849 1.00 0.00 H new ATOM 0 HE3 LYS A -9 3.186 18.723 38.038 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 5.553 18.776 38.262 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 5.118 17.248 37.663 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 5.783 18.410 36.620 1.00 0.00 H new ATOM 169 N GLU A -8 1.990 18.855 30.518 1.00 0.00 N ATOM 170 CA GLU A -8 1.773 18.435 29.140 1.00 0.00 C ATOM 171 C GLU A -8 2.694 19.190 28.189 1.00 0.00 C ATOM 172 O GLU A -8 3.716 18.668 27.746 1.00 0.00 O ATOM 173 CB GLU A -8 0.309 18.646 28.743 1.00 0.00 C ATOM 174 CG GLU A -8 -0.438 17.352 28.465 1.00 0.00 C ATOM 175 CD GLU A -8 -0.390 16.955 27.002 1.00 0.00 C ATOM 176 OE1 GLU A -8 0.700 17.045 26.398 1.00 0.00 O ATOM 177 OE2 GLU A -8 -1.442 16.553 26.462 1.00 0.00 O ATOM 0 H GLU A -8 1.168 19.254 30.972 1.00 0.00 H new ATOM 0 HA GLU A -8 2.007 17.373 29.068 1.00 0.00 H new ATOM 0 HB2 GLU A -8 -0.201 19.186 29.541 1.00 0.00 H new ATOM 0 HB3 GLU A -8 0.269 19.277 27.855 1.00 0.00 H new ATOM 0 HG2 GLU A -8 -0.010 16.552 29.069 1.00 0.00 H new ATOM 0 HG3 GLU A -8 -1.477 17.463 28.774 1.00 0.00 H new ATOM 184 N MET A -7 2.316 20.420 27.884 1.00 0.00 N ATOM 185 CA MET A -7 3.094 21.267 26.985 1.00 0.00 C ATOM 186 C MET A -7 4.528 21.425 27.482 1.00 0.00 C ATOM 187 O MET A -7 5.463 21.541 26.686 1.00 0.00 O ATOM 188 CB MET A -7 2.436 22.640 26.850 1.00 0.00 C ATOM 189 CG MET A -7 2.143 23.308 28.184 1.00 0.00 C ATOM 190 SD MET A -7 2.113 25.107 28.069 1.00 0.00 S ATOM 191 CE MET A -7 3.517 25.535 29.094 1.00 0.00 C ATOM 0 H MET A -7 1.470 20.860 28.247 1.00 0.00 H new ATOM 0 HA MET A -7 3.121 20.784 26.008 1.00 0.00 H new ATOM 0 HB2 MET A -7 3.086 23.289 26.263 1.00 0.00 H new ATOM 0 HB3 MET A -7 1.505 22.534 26.294 1.00 0.00 H new ATOM 0 HG2 MET A -7 1.182 22.956 28.559 1.00 0.00 H new ATOM 0 HG3 MET A -7 2.898 23.007 28.910 1.00 0.00 H new ATOM 0 HE1 MET A -7 3.630 26.619 29.122 1.00 0.00 H new ATOM 0 HE2 MET A -7 3.357 25.160 30.105 1.00 0.00 H new ATOM 0 HE3 MET A -7 4.420 25.087 28.680 1.00 0.00 H new ATOM 201 N LYS A -6 4.696 21.431 28.802 1.00 0.00 N ATOM 202 CA LYS A -6 6.017 21.577 29.407 1.00 0.00 C ATOM 203 C LYS A -6 6.984 20.536 28.855 1.00 0.00 C ATOM 204 O LYS A -6 7.983 20.878 28.221 1.00 0.00 O ATOM 205 CB LYS A -6 5.925 21.450 30.929 1.00 0.00 C ATOM 206 CG LYS A -6 7.149 21.982 31.657 1.00 0.00 C ATOM 207 CD LYS A -6 7.054 21.746 33.155 1.00 0.00 C ATOM 208 CE LYS A -6 7.927 22.721 33.930 1.00 0.00 C ATOM 209 NZ LYS A -6 8.691 22.041 35.013 1.00 0.00 N ATOM 0 H LYS A -6 3.934 21.336 29.473 1.00 0.00 H new ATOM 0 HA LYS A -6 6.395 22.568 29.157 1.00 0.00 H new ATOM 0 HB2 LYS A -6 5.043 21.987 31.278 1.00 0.00 H new ATOM 0 HB3 LYS A -6 5.784 20.401 31.190 1.00 0.00 H new ATOM 0 HG2 LYS A -6 8.044 21.497 31.268 1.00 0.00 H new ATOM 0 HG3 LYS A -6 7.254 23.049 31.462 1.00 0.00 H new ATOM 0 HD2 LYS A -6 6.017 21.850 33.476 1.00 0.00 H new ATOM 0 HD3 LYS A -6 7.357 20.724 33.383 1.00 0.00 H new ATOM 0 HE2 LYS A -6 8.622 23.209 33.246 1.00 0.00 H new ATOM 0 HE3 LYS A -6 7.303 23.503 34.362 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 9.274 22.739 35.518 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 8.028 21.597 35.680 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 9.306 21.312 34.599 1.00 0.00 H new ATOM 223 N GLN A -5 6.680 19.262 29.091 1.00 0.00 N ATOM 224 CA GLN A -5 7.524 18.180 28.607 1.00 0.00 C ATOM 225 C GLN A -5 7.171 17.799 27.172 1.00 0.00 C ATOM 226 O GLN A -5 7.538 16.725 26.695 1.00 0.00 O ATOM 227 CB GLN A -5 7.351 16.964 29.501 1.00 0.00 C ATOM 228 CG GLN A -5 8.315 16.924 30.677 1.00 0.00 C ATOM 229 CD GLN A -5 7.603 16.900 32.015 1.00 0.00 C ATOM 230 OE1 GLN A -5 6.676 16.119 32.225 1.00 0.00 O ATOM 231 NE2 GLN A -5 8.036 17.760 32.930 1.00 0.00 N ATOM 0 H GLN A -5 5.858 18.957 29.613 1.00 0.00 H new ATOM 0 HA GLN A -5 8.558 18.523 28.628 1.00 0.00 H new ATOM 0 HB2 GLN A -5 6.329 16.946 29.880 1.00 0.00 H new ATOM 0 HB3 GLN A -5 7.485 16.063 28.903 1.00 0.00 H new ATOM 0 HG2 GLN A -5 8.950 16.042 30.592 1.00 0.00 H new ATOM 0 HG3 GLN A -5 8.971 17.794 30.634 1.00 0.00 H new ATOM 0 HE21 GLN A -5 8.808 18.390 32.713 1.00 0.00 H new ATOM 0 HE22 GLN A -5 7.596 17.790 33.850 1.00 0.00 H new ATOM 240 N LEU A -4 6.470 18.689 26.491 1.00 0.00 N ATOM 241 CA LEU A -4 6.075 18.463 25.107 1.00 0.00 C ATOM 242 C LEU A -4 7.141 18.976 24.156 1.00 0.00 C ATOM 243 O LEU A -4 7.780 18.208 23.437 1.00 0.00 O ATOM 244 CB LEU A -4 4.739 19.151 24.814 1.00 0.00 C ATOM 245 CG LEU A -4 4.156 18.870 23.427 1.00 0.00 C ATOM 246 CD1 LEU A -4 2.643 19.018 23.445 1.00 0.00 C ATOM 247 CD2 LEU A -4 4.774 19.799 22.393 1.00 0.00 C ATOM 0 H LEU A -4 6.160 19.581 26.875 1.00 0.00 H new ATOM 0 HA LEU A -4 5.960 17.390 24.957 1.00 0.00 H new ATOM 0 HB2 LEU A -4 4.014 18.839 25.566 1.00 0.00 H new ATOM 0 HB3 LEU A -4 4.870 20.227 24.925 1.00 0.00 H new ATOM 0 HG LEU A -4 4.396 17.843 23.152 1.00 0.00 H new ATOM 0 HD11 LEU A -4 2.246 18.815 22.451 1.00 0.00 H new ATOM 0 HD12 LEU A -4 2.217 18.312 24.158 1.00 0.00 H new ATOM 0 HD13 LEU A -4 2.380 20.034 23.740 1.00 0.00 H new ATOM 0 HD21 LEU A -4 4.349 19.586 21.412 1.00 0.00 H new ATOM 0 HD22 LEU A -4 4.564 20.834 22.662 1.00 0.00 H new ATOM 0 HD23 LEU A -4 5.852 19.643 22.362 1.00 0.00 H new ATOM 706 N GLY A 29 10.090 -0.365 0.870 1.00 0.00 N ATOM 707 CA GLY A 29 10.192 0.020 -0.525 1.00 0.00 C ATOM 708 C GLY A 29 11.409 -0.576 -1.205 1.00 0.00 C ATOM 709 O GLY A 29 11.295 -1.202 -2.259 1.00 0.00 O ATOM 0 HA2 GLY A 29 9.293 -0.298 -1.053 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.236 1.107 -0.596 1.00 0.00 H new ATOM 713 N ILE A 30 12.577 -0.382 -0.601 1.00 0.00 N ATOM 714 CA ILE A 30 13.820 -0.905 -1.155 1.00 0.00 C ATOM 715 C ILE A 30 13.773 -2.425 -1.268 1.00 0.00 C ATOM 716 O ILE A 30 14.259 -2.999 -2.242 1.00 0.00 O ATOM 717 CB ILE A 30 15.035 -0.498 -0.298 1.00 0.00 C ATOM 718 CG1 ILE A 30 15.059 1.019 -0.096 1.00 0.00 C ATOM 719 CG2 ILE A 30 16.329 -0.970 -0.946 1.00 0.00 C ATOM 720 CD1 ILE A 30 15.100 1.800 -1.392 1.00 0.00 C ATOM 0 H ILE A 30 12.688 0.134 0.272 1.00 0.00 H new ATOM 0 HA ILE A 30 13.930 -0.473 -2.150 1.00 0.00 H new ATOM 0 HB ILE A 30 14.946 -0.977 0.677 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.176 1.316 0.470 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.928 1.284 0.506 1.00 0.00 H new ATOM 0 HG21 ILE A 30 17.175 -0.673 -0.327 1.00 0.00 H new ATOM 0 HG22 ILE A 30 16.313 -2.056 -1.042 1.00 0.00 H new ATOM 0 HG23 ILE A 30 16.427 -0.519 -1.934 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.115 2.868 -1.173 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.997 1.531 -1.951 1.00 0.00 H new ATOM 0 HD13 ILE A 30 14.218 1.564 -1.987 1.00 0.00 H new ATOM 732 N ASN A 31 13.183 -3.071 -0.267 1.00 0.00 N ATOM 733 CA ASN A 31 13.072 -4.526 -0.255 1.00 0.00 C ATOM 734 C ASN A 31 12.442 -5.034 -1.550 1.00 0.00 C ATOM 735 O ASN A 31 13.078 -5.755 -2.319 1.00 0.00 O ATOM 736 CB ASN A 31 12.240 -4.985 0.944 1.00 0.00 C ATOM 737 CG ASN A 31 12.748 -6.284 1.539 1.00 0.00 C ATOM 738 OD1 ASN A 31 13.264 -7.146 0.826 1.00 0.00 O ATOM 739 ND2 ASN A 31 12.604 -6.431 2.851 1.00 0.00 N ATOM 0 H ASN A 31 12.774 -2.610 0.546 1.00 0.00 H new ATOM 0 HA ASN A 31 14.076 -4.942 -0.172 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.252 -4.209 1.709 1.00 0.00 H new ATOM 0 HB3 ASN A 31 11.202 -5.112 0.635 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.927 -7.284 3.307 1.00 0.00 H new ATOM 0 HD22 ASN A 31 12.171 -5.691 3.403 1.00 0.00 H new ATOM 746 N SER A 32 11.194 -4.647 -1.785 1.00 0.00 N ATOM 747 CA SER A 32 10.484 -5.057 -2.990 1.00 0.00 C ATOM 748 C SER A 32 11.203 -4.550 -4.235 1.00 0.00 C ATOM 749 O SER A 32 11.168 -5.186 -5.289 1.00 0.00 O ATOM 750 CB SER A 32 9.047 -4.533 -2.966 1.00 0.00 C ATOM 751 OG SER A 32 8.439 -4.769 -1.708 1.00 0.00 O ATOM 0 H SER A 32 10.654 -4.051 -1.158 1.00 0.00 H new ATOM 0 HA SER A 32 10.462 -6.146 -3.019 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.043 -3.464 -3.181 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.467 -5.018 -3.751 1.00 0.00 H new ATOM 0 HG SER A 32 7.522 -4.423 -1.718 1.00 0.00 H new ATOM 757 N PHE A 33 11.857 -3.401 -4.104 1.00 0.00 N ATOM 758 CA PHE A 33 12.589 -2.803 -5.212 1.00 0.00 C ATOM 759 C PHE A 33 13.783 -3.674 -5.600 1.00 0.00 C ATOM 760 O PHE A 33 13.998 -3.964 -6.779 1.00 0.00 O ATOM 761 CB PHE A 33 13.044 -1.386 -4.831 1.00 0.00 C ATOM 762 CG PHE A 33 14.357 -0.968 -5.435 1.00 0.00 C ATOM 763 CD1 PHE A 33 14.463 -0.712 -6.792 1.00 0.00 C ATOM 764 CD2 PHE A 33 15.485 -0.832 -4.640 1.00 0.00 C ATOM 765 CE1 PHE A 33 15.669 -0.328 -7.346 1.00 0.00 C ATOM 766 CE2 PHE A 33 16.693 -0.447 -5.189 1.00 0.00 C ATOM 767 CZ PHE A 33 16.785 -0.196 -6.545 1.00 0.00 C ATOM 0 H PHE A 33 11.894 -2.864 -3.237 1.00 0.00 H new ATOM 0 HA PHE A 33 11.930 -2.736 -6.077 1.00 0.00 H new ATOM 0 HB2 PHE A 33 12.275 -0.677 -5.138 1.00 0.00 H new ATOM 0 HB3 PHE A 33 13.121 -1.323 -3.746 1.00 0.00 H new ATOM 0 HD1 PHE A 33 13.593 -0.814 -7.424 1.00 0.00 H new ATOM 0 HD2 PHE A 33 15.419 -1.029 -3.580 1.00 0.00 H new ATOM 0 HE1 PHE A 33 15.738 -0.131 -8.406 1.00 0.00 H new ATOM 0 HE2 PHE A 33 17.564 -0.342 -4.559 1.00 0.00 H new ATOM 0 HZ PHE A 33 17.729 0.103 -6.977 1.00 0.00 H new ATOM 777 N VAL A 34 14.557 -4.089 -4.601 1.00 0.00 N ATOM 778 CA VAL A 34 15.728 -4.924 -4.841 1.00 0.00 C ATOM 779 C VAL A 34 15.354 -6.174 -5.627 1.00 0.00 C ATOM 780 O VAL A 34 15.694 -6.294 -6.799 1.00 0.00 O ATOM 781 CB VAL A 34 16.411 -5.332 -3.520 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.677 -6.134 -3.792 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.723 -4.102 -2.677 1.00 0.00 C ATOM 0 H VAL A 34 14.394 -3.861 -3.620 1.00 0.00 H new ATOM 0 HA VAL A 34 16.430 -4.330 -5.426 1.00 0.00 H new ATOM 0 HB VAL A 34 15.722 -5.965 -2.961 1.00 0.00 H new ATOM 0 HG11 VAL A 34 18.142 -6.411 -2.846 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.424 -7.036 -4.350 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.372 -5.530 -4.375 1.00 0.00 H new ATOM 0 HG21 VAL A 34 17.205 -4.410 -1.749 1.00 0.00 H new ATOM 0 HG22 VAL A 34 17.390 -3.441 -3.230 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.798 -3.574 -2.448 1.00 0.00 H new ATOM 793 N SER A 35 14.669 -7.111 -4.980 1.00 0.00 N ATOM 794 CA SER A 35 14.282 -8.349 -5.624 1.00 0.00 C ATOM 795 C SER A 35 13.639 -8.116 -6.967 1.00 0.00 C ATOM 796 O SER A 35 14.096 -8.665 -7.969 1.00 0.00 O ATOM 797 CB SER A 35 13.334 -9.150 -4.726 1.00 0.00 C ATOM 798 OG SER A 35 11.999 -8.691 -4.857 1.00 0.00 O ATOM 0 H SER A 35 14.372 -7.031 -4.007 1.00 0.00 H new ATOM 0 HA SER A 35 15.196 -8.920 -5.788 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.386 -10.207 -4.988 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.652 -9.063 -3.687 1.00 0.00 H new ATOM 0 HG SER A 35 11.413 -9.219 -4.275 1.00 0.00 H new ATOM 804 N GLY A 36 12.606 -7.296 -7.010 1.00 0.00 N ATOM 805 CA GLY A 36 11.974 -7.018 -8.285 1.00 0.00 C ATOM 806 C GLY A 36 13.022 -7.010 -9.378 1.00 0.00 C ATOM 807 O GLY A 36 12.850 -7.612 -10.438 1.00 0.00 O ATOM 0 H GLY A 36 12.197 -6.824 -6.204 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.216 -7.772 -8.499 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.465 -6.055 -8.248 1.00 0.00 H new ATOM 811 N VAL A 37 14.135 -6.348 -9.072 1.00 0.00 N ATOM 812 CA VAL A 37 15.265 -6.269 -9.961 1.00 0.00 C ATOM 813 C VAL A 37 16.273 -7.398 -9.710 1.00 0.00 C ATOM 814 O VAL A 37 16.446 -8.296 -10.535 1.00 0.00 O ATOM 815 CB VAL A 37 15.983 -4.911 -9.825 1.00 0.00 C ATOM 816 CG1 VAL A 37 17.136 -4.808 -10.812 1.00 0.00 C ATOM 817 CG2 VAL A 37 14.999 -3.768 -10.023 1.00 0.00 C ATOM 0 H VAL A 37 14.268 -5.851 -8.191 1.00 0.00 H new ATOM 0 HA VAL A 37 14.872 -6.374 -10.972 1.00 0.00 H new ATOM 0 HB VAL A 37 16.395 -4.840 -8.818 1.00 0.00 H new ATOM 0 HG11 VAL A 37 17.628 -3.842 -10.698 1.00 0.00 H new ATOM 0 HG12 VAL A 37 17.853 -5.605 -10.618 1.00 0.00 H new ATOM 0 HG13 VAL A 37 16.754 -4.903 -11.829 1.00 0.00 H new ATOM 0 HG21 VAL A 37 15.522 -2.817 -9.924 1.00 0.00 H new ATOM 0 HG22 VAL A 37 14.556 -3.837 -11.017 1.00 0.00 H new ATOM 0 HG23 VAL A 37 14.213 -3.830 -9.271 1.00 0.00 H new ATOM 827 N ALA A 38 16.968 -7.301 -8.572 1.00 0.00 N ATOM 828 CA ALA A 38 18.003 -8.249 -8.188 1.00 0.00 C ATOM 829 C ALA A 38 17.489 -9.513 -7.517 1.00 0.00 C ATOM 830 O ALA A 38 17.506 -10.605 -8.088 1.00 0.00 O ATOM 831 CB ALA A 38 19.011 -7.567 -7.269 1.00 0.00 C ATOM 0 H ALA A 38 16.822 -6.555 -7.891 1.00 0.00 H new ATOM 0 HA ALA A 38 18.467 -8.569 -9.121 1.00 0.00 H new ATOM 0 HB1 ALA A 38 19.784 -8.280 -6.984 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.468 -6.726 -7.790 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.502 -7.207 -6.375 1.00 0.00 H new ATOM 837 N SER A 39 17.100 -9.342 -6.261 1.00 0.00 N ATOM 838 CA SER A 39 16.644 -10.426 -5.404 1.00 0.00 C ATOM 839 C SER A 39 15.373 -11.125 -5.902 1.00 0.00 C ATOM 840 O SER A 39 14.836 -11.996 -5.217 1.00 0.00 O ATOM 841 CB SER A 39 16.458 -9.873 -3.997 1.00 0.00 C ATOM 842 OG SER A 39 16.971 -10.766 -3.023 1.00 0.00 O ATOM 0 H SER A 39 17.093 -8.431 -5.802 1.00 0.00 H new ATOM 0 HA SER A 39 17.406 -11.205 -5.416 1.00 0.00 H new ATOM 0 HB2 SER A 39 16.962 -8.910 -3.912 1.00 0.00 H new ATOM 0 HB3 SER A 39 15.399 -9.696 -3.810 1.00 0.00 H new ATOM 0 HG SER A 39 16.840 -10.386 -2.129 1.00 0.00 H new