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= -1.58 K(o=-1.6,f=-5.1!) USER MOD Single : A -6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -7 MET CE :methyl -155:sc= -0.248 (180deg=-0.955) USER MOD Single : A -9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.118 X(o=-0.12,f=-0.6) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc=-0.00826 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN :FLIP amide:sc= -1.18 F(o=-1.9,f=-1.2) USER MOD Single : A -14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -16 SER N :NH3+ 134:sc= 0.402 (180deg=0.00607) USER MOD Single : A -16 SER OG : rot 180:sc= 0.198 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 -6.240 40.903 -6.958 1.00 0.00 N ATOM 35 CA SER A -16 -6.183 40.904 -5.500 1.00 0.00 C ATOM 36 C SER A -16 -4.920 40.207 -5.005 1.00 0.00 C ATOM 37 O SER A -16 -4.834 38.978 -5.004 1.00 0.00 O ATOM 38 CB SER A -16 -7.420 40.217 -4.918 1.00 0.00 C ATOM 39 OG SER A -16 -8.488 40.216 -5.850 1.00 0.00 O ATOM 0 H1 SER A -16 -7.192 40.621 -7.268 1.00 0.00 H new ATOM 0 H2 SER A -16 -6.028 41.857 -7.314 1.00 0.00 H new ATOM 0 H3 SER A -16 -5.541 40.230 -7.332 1.00 0.00 H new ATOM 0 HA SER A -16 -6.161 41.941 -5.164 1.00 0.00 H new ATOM 0 HB2 SER A -16 -7.174 39.192 -4.641 1.00 0.00 H new ATOM 0 HB3 SER A -16 -7.729 40.728 -4.006 1.00 0.00 H new ATOM 0 HG SER A -16 -9.266 39.770 -5.455 1.00 0.00 H new ATOM 45 N VAL A -15 -3.943 40.999 -4.573 1.00 0.00 N ATOM 46 CA VAL A -15 -2.687 40.451 -4.076 1.00 0.00 C ATOM 47 C VAL A -15 -2.713 40.332 -2.560 1.00 0.00 C ATOM 48 O VAL A -15 -1.999 39.516 -1.979 1.00 0.00 O ATOM 49 CB VAL A -15 -1.486 41.321 -4.492 1.00 0.00 C ATOM 50 CG1 VAL A -15 -0.178 40.631 -4.138 1.00 0.00 C ATOM 51 CG2 VAL A -15 -1.546 41.636 -5.979 1.00 0.00 C ATOM 0 H VAL A -15 -3.997 42.017 -4.557 1.00 0.00 H new ATOM 0 HA VAL A -15 -2.573 39.461 -4.519 1.00 0.00 H new ATOM 0 HB VAL A -15 -1.533 42.261 -3.942 1.00 0.00 H new ATOM 0 HG11 VAL A -15 0.659 41.261 -4.440 1.00 0.00 H new ATOM 0 HG12 VAL A -15 -0.136 40.462 -3.062 1.00 0.00 H new ATOM 0 HG13 VAL A -15 -0.118 39.675 -4.658 1.00 0.00 H new ATOM 0 HG21 VAL A -15 -0.690 42.251 -6.255 1.00 0.00 H new ATOM 0 HG22 VAL A -15 -1.524 40.707 -6.549 1.00 0.00 H new ATOM 0 HG23 VAL A -15 -2.467 42.176 -6.200 1.00 0.00 H new ATOM 61 N LYS A -14 -3.562 41.129 -1.927 1.00 0.00 N ATOM 62 CA LYS A -14 -3.706 41.087 -0.481 1.00 0.00 C ATOM 63 C LYS A -14 -4.708 40.006 -0.106 1.00 0.00 C ATOM 64 O LYS A -14 -4.571 39.340 0.921 1.00 0.00 O ATOM 65 CB LYS A -14 -4.159 42.445 0.058 1.00 0.00 C ATOM 66 CG LYS A -14 -4.399 42.456 1.560 1.00 0.00 C ATOM 67 CD LYS A -14 -3.107 42.242 2.332 1.00 0.00 C ATOM 68 CE LYS A -14 -2.471 43.564 2.729 1.00 0.00 C ATOM 69 NZ LYS A -14 -1.441 43.388 3.790 1.00 0.00 N ATOM 0 H LYS A -14 -4.160 41.811 -2.392 1.00 0.00 H new ATOM 0 HA LYS A -14 -2.739 40.854 -0.034 1.00 0.00 H new ATOM 0 HB2 LYS A -14 -3.405 43.193 -0.186 1.00 0.00 H new ATOM 0 HB3 LYS A -14 -5.077 42.740 -0.450 1.00 0.00 H new ATOM 0 HG2 LYS A -14 -4.845 43.407 1.851 1.00 0.00 H new ATOM 0 HG3 LYS A -14 -5.114 41.676 1.821 1.00 0.00 H new ATOM 0 HD2 LYS A -14 -3.309 41.651 3.225 1.00 0.00 H new ATOM 0 HD3 LYS A -14 -2.408 41.669 1.722 1.00 0.00 H new ATOM 0 HE2 LYS A -14 -2.015 44.025 1.853 1.00 0.00 H new ATOM 0 HE3 LYS A -14 -3.244 44.247 3.083 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 -1.031 44.313 4.033 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 -1.881 42.972 4.635 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 -0.690 42.757 3.444 1.00 0.00 H new ATOM 83 N GLU A -13 -5.709 39.825 -0.963 1.00 0.00 N ATOM 84 CA GLU A -13 -6.726 38.815 -0.746 1.00 0.00 C ATOM 85 C GLU A -13 -6.206 37.453 -1.181 1.00 0.00 C ATOM 86 O GLU A -13 -6.532 36.427 -0.583 1.00 0.00 O ATOM 87 CB GLU A -13 -8.006 39.167 -1.509 1.00 0.00 C ATOM 88 CG GLU A -13 -9.146 39.610 -0.607 1.00 0.00 C ATOM 89 CD GLU A -13 -10.476 39.669 -1.334 1.00 0.00 C ATOM 90 OE1 GLU A -13 -10.468 39.760 -2.579 1.00 0.00 O ATOM 91 OE2 GLU A -13 -11.525 39.623 -0.657 1.00 0.00 O ATOM 0 H GLU A -13 -5.833 40.370 -1.816 1.00 0.00 H new ATOM 0 HA GLU A -13 -6.962 38.779 0.318 1.00 0.00 H new ATOM 0 HB2 GLU A -13 -7.788 39.962 -2.222 1.00 0.00 H new ATOM 0 HB3 GLU A -13 -8.326 38.300 -2.086 1.00 0.00 H new ATOM 0 HG2 GLU A -13 -9.227 38.922 0.235 1.00 0.00 H new ATOM 0 HG3 GLU A -13 -8.917 40.593 -0.195 1.00 0.00 H new ATOM 98 N LEU A -12 -5.382 37.458 -2.222 1.00 0.00 N ATOM 99 CA LEU A -12 -4.798 36.228 -2.740 1.00 0.00 C ATOM 100 C LEU A -12 -3.615 35.786 -1.882 1.00 0.00 C ATOM 101 O LEU A -12 -3.262 34.607 -1.856 1.00 0.00 O ATOM 102 CB LEU A -12 -4.349 36.417 -4.190 1.00 0.00 C ATOM 103 CG LEU A -12 -3.774 35.166 -4.858 1.00 0.00 C ATOM 104 CD1 LEU A -12 -4.855 34.434 -5.638 1.00 0.00 C ATOM 105 CD2 LEU A -12 -2.612 35.533 -5.768 1.00 0.00 C ATOM 0 H LEU A -12 -5.103 38.301 -2.724 1.00 0.00 H new ATOM 0 HA LEU A -12 -5.562 35.451 -2.705 1.00 0.00 H new ATOM 0 HB2 LEU A -12 -5.200 36.764 -4.776 1.00 0.00 H new ATOM 0 HB3 LEU A -12 -3.597 37.206 -4.222 1.00 0.00 H new ATOM 0 HG LEU A -12 -3.402 34.500 -4.080 1.00 0.00 H new ATOM 0 HD11 LEU A -12 -4.428 33.547 -6.106 1.00 0.00 H new ATOM 0 HD12 LEU A -12 -5.655 34.137 -4.960 1.00 0.00 H new ATOM 0 HD13 LEU A -12 -5.258 35.093 -6.408 1.00 0.00 H new ATOM 0 HD21 LEU A -12 -2.216 34.631 -6.234 1.00 0.00 H new ATOM 0 HD22 LEU A -12 -2.958 36.219 -6.541 1.00 0.00 H new ATOM 0 HD23 LEU A -12 -1.828 36.012 -5.182 1.00 0.00 H new ATOM 117 N ASN A -11 -3.008 36.739 -1.181 1.00 0.00 N ATOM 118 CA ASN A -11 -1.868 36.444 -0.324 1.00 0.00 C ATOM 119 C ASN A -11 -2.299 35.642 0.897 1.00 0.00 C ATOM 120 O ASN A -11 -1.547 34.810 1.407 1.00 0.00 O ATOM 121 CB ASN A -11 -1.183 37.741 0.116 1.00 0.00 C ATOM 122 CG ASN A -11 0.044 38.060 -0.719 1.00 0.00 C ATOM 123 OD1 ASN A -11 -0.046 37.818 -2.022 1.00 0.00 O flip ATOM 124 ND2 ASN A -11 1.060 38.518 -0.199 1.00 0.00 N flip ATOM 0 H ASN A -11 -3.287 37.720 -1.190 1.00 0.00 H new ATOM 0 HA ASN A -11 -1.160 35.845 -0.897 1.00 0.00 H new ATOM 0 HB2 ASN A -11 -1.892 38.566 0.044 1.00 0.00 H new ATOM 0 HB3 ASN A -11 -0.895 37.659 1.164 1.00 0.00 H new ATOM 0 HD21 ASN A -11 1.086 38.689 0.806 1.00 0.00 H new ATOM 0 HD22 ASN A -11 1.877 38.727 -0.773 1.00 0.00 H new ATOM 131 N VAL A -10 -3.514 35.900 1.356 1.00 0.00 N ATOM 132 CA VAL A -10 -4.060 35.207 2.517 1.00 0.00 C ATOM 133 C VAL A -10 -4.460 33.778 2.166 1.00 0.00 C ATOM 134 O VAL A -10 -4.091 32.832 2.862 1.00 0.00 O ATOM 135 CB VAL A -10 -5.285 35.948 3.087 1.00 0.00 C ATOM 136 CG1 VAL A -10 -5.742 35.305 4.388 1.00 0.00 C ATOM 137 CG2 VAL A -10 -4.969 37.421 3.295 1.00 0.00 C ATOM 0 H VAL A -10 -4.144 36.587 0.942 1.00 0.00 H new ATOM 0 HA VAL A -10 -3.274 35.185 3.272 1.00 0.00 H new ATOM 0 HB VAL A -10 -6.099 35.873 2.366 1.00 0.00 H new ATOM 0 HG11 VAL A -10 -6.608 35.842 4.775 1.00 0.00 H new ATOM 0 HG12 VAL A -10 -6.012 34.265 4.205 1.00 0.00 H new ATOM 0 HG13 VAL A -10 -4.934 35.346 5.118 1.00 0.00 H new ATOM 0 HG21 VAL A -10 -5.846 37.928 3.698 1.00 0.00 H new ATOM 0 HG22 VAL A -10 -4.139 37.520 3.995 1.00 0.00 H new ATOM 0 HG23 VAL A -10 -4.695 37.873 2.341 1.00 0.00 H new ATOM 147 N LYS A -9 -5.218 33.628 1.084 1.00 0.00 N ATOM 148 CA LYS A -9 -5.671 32.314 0.639 1.00 0.00 C ATOM 149 C LYS A -9 -4.490 31.373 0.422 1.00 0.00 C ATOM 150 O LYS A -9 -4.539 30.201 0.798 1.00 0.00 O ATOM 151 CB LYS A -9 -6.481 32.442 -0.653 1.00 0.00 C ATOM 152 CG LYS A -9 -7.963 32.686 -0.420 1.00 0.00 C ATOM 153 CD LYS A -9 -8.452 33.918 -1.166 1.00 0.00 C ATOM 154 CE LYS A -9 -9.543 34.641 -0.392 1.00 0.00 C ATOM 155 NZ LYS A -9 -10.899 34.342 -0.932 1.00 0.00 N ATOM 0 H LYS A -9 -5.532 34.402 0.498 1.00 0.00 H new ATOM 0 HA LYS A -9 -6.306 31.894 1.419 1.00 0.00 H new ATOM 0 HB2 LYS A -9 -6.075 33.261 -1.247 1.00 0.00 H new ATOM 0 HB3 LYS A -9 -6.359 31.532 -1.240 1.00 0.00 H new ATOM 0 HG2 LYS A -9 -8.531 31.814 -0.744 1.00 0.00 H new ATOM 0 HG3 LYS A -9 -8.149 32.809 0.647 1.00 0.00 H new ATOM 0 HD2 LYS A -9 -7.616 34.596 -1.338 1.00 0.00 H new ATOM 0 HD3 LYS A -9 -8.832 33.625 -2.145 1.00 0.00 H new ATOM 0 HE2 LYS A -9 -9.498 34.349 0.657 1.00 0.00 H new ATOM 0 HE3 LYS A -9 -9.365 35.716 -0.432 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 -11.614 34.854 -0.377 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 -10.951 34.643 -1.926 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 -11.080 33.320 -0.870 1.00 0.00 H new ATOM 169 N GLU A -8 -3.428 31.895 -0.185 1.00 0.00 N ATOM 170 CA GLU A -8 -2.232 31.104 -0.452 1.00 0.00 C ATOM 171 C GLU A -8 -1.702 30.472 0.826 1.00 0.00 C ATOM 172 O GLU A -8 -1.821 29.266 1.038 1.00 0.00 O ATOM 173 CB GLU A -8 -1.152 31.978 -1.094 1.00 0.00 C ATOM 174 CG GLU A -8 -1.002 31.757 -2.590 1.00 0.00 C ATOM 175 CD GLU A -8 -0.417 30.398 -2.922 1.00 0.00 C ATOM 176 OE1 GLU A -8 -0.534 29.480 -2.083 1.00 0.00 O ATOM 177 OE2 GLU A -8 0.159 30.251 -4.021 1.00 0.00 O ATOM 0 H GLU A -8 -3.372 32.863 -0.501 1.00 0.00 H new ATOM 0 HA GLU A -8 -2.500 30.305 -1.143 1.00 0.00 H new ATOM 0 HB2 GLU A -8 -1.389 33.026 -0.912 1.00 0.00 H new ATOM 0 HB3 GLU A -8 -0.197 31.777 -0.608 1.00 0.00 H new ATOM 0 HG2 GLU A -8 -1.977 31.856 -3.068 1.00 0.00 H new ATOM 0 HG3 GLU A -8 -0.363 32.535 -3.006 1.00 0.00 H new ATOM 184 N MET A -7 -1.120 31.304 1.673 1.00 0.00 N ATOM 185 CA MET A -7 -0.564 30.850 2.944 1.00 0.00 C ATOM 186 C MET A -7 -1.609 30.099 3.764 1.00 0.00 C ATOM 187 O MET A -7 -1.269 29.276 4.616 1.00 0.00 O ATOM 188 CB MET A -7 -0.033 32.040 3.744 1.00 0.00 C ATOM 189 CG MET A -7 -1.108 33.044 4.127 1.00 0.00 C ATOM 190 SD MET A -7 -0.911 33.668 5.807 1.00 0.00 S ATOM 191 CE MET A -7 -1.089 32.158 6.753 1.00 0.00 C ATOM 0 H MET A -7 -1.018 32.305 1.505 1.00 0.00 H new ATOM 0 HA MET A -7 0.257 30.167 2.727 1.00 0.00 H new ATOM 0 HB2 MET A -7 0.448 31.672 4.650 1.00 0.00 H new ATOM 0 HB3 MET A -7 0.734 32.547 3.159 1.00 0.00 H new ATOM 0 HG2 MET A -7 -1.084 33.880 3.428 1.00 0.00 H new ATOM 0 HG3 MET A -7 -2.088 32.576 4.030 1.00 0.00 H new ATOM 0 HE1 MET A -7 -1.432 32.398 7.759 1.00 0.00 H new ATOM 0 HE2 MET A -7 -1.816 31.508 6.267 1.00 0.00 H new ATOM 0 HE3 MET A -7 -0.127 31.648 6.809 1.00 0.00 H new ATOM 201 N LYS A -6 -2.883 30.386 3.504 1.00 0.00 N ATOM 202 CA LYS A -6 -3.977 29.737 4.221 1.00 0.00 C ATOM 203 C LYS A -6 -3.854 28.219 4.141 1.00 0.00 C ATOM 204 O LYS A -6 -3.598 27.555 5.146 1.00 0.00 O ATOM 205 CB LYS A -6 -5.325 30.186 3.652 1.00 0.00 C ATOM 206 CG LYS A -6 -6.218 30.870 4.674 1.00 0.00 C ATOM 207 CD LYS A -6 -6.690 29.896 5.742 1.00 0.00 C ATOM 208 CE LYS A -6 -7.314 30.622 6.922 1.00 0.00 C ATOM 209 NZ LYS A -6 -6.953 29.986 8.220 1.00 0.00 N ATOM 0 H LYS A -6 -3.182 31.063 2.803 1.00 0.00 H new ATOM 0 HA LYS A -6 -3.919 30.032 5.269 1.00 0.00 H new ATOM 0 HB2 LYS A -6 -5.150 30.868 2.820 1.00 0.00 H new ATOM 0 HB3 LYS A -6 -5.847 29.318 3.248 1.00 0.00 H new ATOM 0 HG2 LYS A -6 -5.674 31.690 5.143 1.00 0.00 H new ATOM 0 HG3 LYS A -6 -7.081 31.306 4.171 1.00 0.00 H new ATOM 0 HD2 LYS A -6 -7.417 29.207 5.312 1.00 0.00 H new ATOM 0 HD3 LYS A -6 -5.848 29.296 6.087 1.00 0.00 H new ATOM 0 HE2 LYS A -6 -6.986 31.661 6.923 1.00 0.00 H new ATOM 0 HE3 LYS A -6 -8.398 30.630 6.811 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 -7.398 30.511 9.000 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 -7.288 29.002 8.229 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 -5.920 30.001 8.338 1.00 0.00 H new ATOM 223 N GLN A -5 -4.035 27.674 2.941 1.00 0.00 N ATOM 224 CA GLN A -5 -3.940 26.236 2.739 1.00 0.00 C ATOM 225 C GLN A -5 -2.498 25.795 2.506 1.00 0.00 C ATOM 226 O GLN A -5 -2.246 24.698 2.007 1.00 0.00 O ATOM 227 CB GLN A -5 -4.776 25.837 1.536 1.00 0.00 C ATOM 228 CG GLN A -5 -6.272 25.843 1.798 1.00 0.00 C ATOM 229 CD GLN A -5 -6.832 27.244 1.952 1.00 0.00 C ATOM 230 OE1 GLN A -5 -6.335 28.194 1.345 1.00 0.00 O ATOM 231 NE2 GLN A -5 -7.871 27.381 2.767 1.00 0.00 N ATOM 0 H GLN A -5 -4.248 28.207 2.098 1.00 0.00 H new ATOM 0 HA GLN A -5 -4.308 25.748 3.641 1.00 0.00 H new ATOM 0 HB2 GLN A -5 -4.558 26.517 0.713 1.00 0.00 H new ATOM 0 HB3 GLN A -5 -4.477 24.840 1.213 1.00 0.00 H new ATOM 0 HG2 GLN A -5 -6.783 25.340 0.977 1.00 0.00 H new ATOM 0 HG3 GLN A -5 -6.481 25.271 2.702 1.00 0.00 H new ATOM 0 HE21 GLN A -5 -8.251 26.567 3.250 1.00 0.00 H new ATOM 0 HE22 GLN A -5 -8.289 28.300 2.910 1.00 0.00 H new ATOM 240 N LEU A -4 -1.562 26.650 2.876 1.00 0.00 N ATOM 241 CA LEU A -4 -0.143 26.356 2.721 1.00 0.00 C ATOM 242 C LEU A -4 0.395 25.649 3.954 1.00 0.00 C ATOM 243 O LEU A -4 0.836 24.500 3.891 1.00 0.00 O ATOM 244 CB LEU A -4 0.646 27.643 2.468 1.00 0.00 C ATOM 245 CG LEU A -4 1.878 27.483 1.575 1.00 0.00 C ATOM 246 CD1 LEU A -4 2.909 26.588 2.245 1.00 0.00 C ATOM 247 CD2 LEU A -4 1.482 26.921 0.219 1.00 0.00 C ATOM 0 H LEU A -4 -1.758 27.562 3.290 1.00 0.00 H new ATOM 0 HA LEU A -4 -0.024 25.696 1.861 1.00 0.00 H new ATOM 0 HB2 LEU A -4 -0.020 28.376 2.014 1.00 0.00 H new ATOM 0 HB3 LEU A -4 0.962 28.052 3.428 1.00 0.00 H new ATOM 0 HG LEU A -4 2.324 28.466 1.423 1.00 0.00 H new ATOM 0 HD11 LEU A -4 3.778 26.485 1.596 1.00 0.00 H new ATOM 0 HD12 LEU A -4 3.214 27.031 3.193 1.00 0.00 H new ATOM 0 HD13 LEU A -4 2.474 25.605 2.427 1.00 0.00 H new ATOM 0 HD21 LEU A -4 2.370 26.814 -0.404 1.00 0.00 H new ATOM 0 HD22 LEU A -4 1.012 25.947 0.352 1.00 0.00 H new ATOM 0 HD23 LEU A -4 0.779 27.599 -0.265 1.00 0.00 H new ATOM 706 N GLY A 29 9.547 -0.322 0.778 1.00 0.00 N ATOM 707 CA GLY A 29 9.595 0.007 -0.634 1.00 0.00 C ATOM 708 C GLY A 29 10.849 -0.512 -1.309 1.00 0.00 C ATOM 709 O GLY A 29 10.772 -1.227 -2.308 1.00 0.00 O ATOM 0 HA2 GLY A 29 8.719 -0.411 -1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.543 1.089 -0.754 1.00 0.00 H new ATOM 713 N ILE A 30 12.007 -0.153 -0.763 1.00 0.00 N ATOM 714 CA ILE A 30 13.281 -0.589 -1.320 1.00 0.00 C ATOM 715 C ILE A 30 13.384 -2.111 -1.329 1.00 0.00 C ATOM 716 O ILE A 30 13.977 -2.697 -2.234 1.00 0.00 O ATOM 717 CB ILE A 30 14.470 -0.001 -0.533 1.00 0.00 C ATOM 718 CG1 ILE A 30 14.380 1.526 -0.505 1.00 0.00 C ATOM 719 CG2 ILE A 30 15.791 -0.449 -1.144 1.00 0.00 C ATOM 720 CD1 ILE A 30 15.549 2.189 0.188 1.00 0.00 C ATOM 0 H ILE A 30 12.088 0.438 0.064 1.00 0.00 H new ATOM 0 HA ILE A 30 13.322 -0.222 -2.346 1.00 0.00 H new ATOM 0 HB ILE A 30 14.427 -0.371 0.491 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.317 1.897 -1.528 1.00 0.00 H new ATOM 0 HG13 ILE A 30 13.458 1.818 -0.003 1.00 0.00 H new ATOM 0 HG21 ILE A 30 16.618 -0.024 -0.575 1.00 0.00 H new ATOM 0 HG22 ILE A 30 15.854 -1.537 -1.118 1.00 0.00 H new ATOM 0 HG23 ILE A 30 15.848 -0.107 -2.177 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.417 3.271 0.169 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.600 1.847 1.222 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.473 1.927 -0.327 1.00 0.00 H new ATOM 732 N ASN A 31 12.800 -2.748 -0.316 1.00 0.00 N ATOM 733 CA ASN A 31 12.825 -4.204 -0.210 1.00 0.00 C ATOM 734 C ASN A 31 12.320 -4.849 -1.497 1.00 0.00 C ATOM 735 O ASN A 31 13.078 -5.497 -2.218 1.00 0.00 O ATOM 736 CB ASN A 31 11.978 -4.666 0.977 1.00 0.00 C ATOM 737 CG ASN A 31 12.822 -5.037 2.181 1.00 0.00 C ATOM 738 OD1 ASN A 31 13.867 -5.673 2.047 1.00 0.00 O ATOM 739 ND2 ASN A 31 12.372 -4.641 3.365 1.00 0.00 N ATOM 0 H ASN A 31 12.304 -2.279 0.442 1.00 0.00 H new ATOM 0 HA ASN A 31 13.857 -4.516 -0.050 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.283 -3.873 1.254 1.00 0.00 H new ATOM 0 HB3 ASN A 31 11.378 -5.526 0.679 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.898 -4.862 4.210 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.500 -4.115 3.430 1.00 0.00 H new ATOM 746 N SER A 32 11.036 -4.657 -1.787 1.00 0.00 N ATOM 747 CA SER A 32 10.439 -5.212 -2.994 1.00 0.00 C ATOM 748 C SER A 32 11.169 -4.700 -4.231 1.00 0.00 C ATOM 749 O SER A 32 11.258 -5.391 -5.246 1.00 0.00 O ATOM 750 CB SER A 32 8.955 -4.846 -3.072 1.00 0.00 C ATOM 751 OG SER A 32 8.285 -5.169 -1.866 1.00 0.00 O ATOM 0 H SER A 32 10.392 -4.123 -1.204 1.00 0.00 H new ATOM 0 HA SER A 32 10.531 -6.297 -2.956 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.851 -3.780 -3.275 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.490 -5.376 -3.903 1.00 0.00 H new ATOM 0 HG SER A 32 7.339 -4.924 -1.941 1.00 0.00 H new ATOM 757 N PHE A 33 11.696 -3.483 -4.130 1.00 0.00 N ATOM 758 CA PHE A 33 12.427 -2.870 -5.229 1.00 0.00 C ATOM 759 C PHE A 33 13.713 -3.646 -5.513 1.00 0.00 C ATOM 760 O PHE A 33 14.045 -3.919 -6.666 1.00 0.00 O ATOM 761 CB PHE A 33 12.738 -1.403 -4.893 1.00 0.00 C ATOM 762 CG PHE A 33 14.010 -0.880 -5.502 1.00 0.00 C ATOM 763 CD1 PHE A 33 14.071 -0.557 -6.848 1.00 0.00 C ATOM 764 CD2 PHE A 33 15.144 -0.711 -4.725 1.00 0.00 C ATOM 765 CE1 PHE A 33 15.238 -0.075 -7.408 1.00 0.00 C ATOM 766 CE2 PHE A 33 16.315 -0.230 -5.278 1.00 0.00 C ATOM 767 CZ PHE A 33 16.362 0.089 -6.621 1.00 0.00 C ATOM 0 H PHE A 33 11.629 -2.902 -3.294 1.00 0.00 H new ATOM 0 HA PHE A 33 11.810 -2.899 -6.127 1.00 0.00 H new ATOM 0 HB2 PHE A 33 11.907 -0.782 -5.229 1.00 0.00 H new ATOM 0 HB3 PHE A 33 12.798 -1.296 -3.810 1.00 0.00 H new ATOM 0 HD1 PHE A 33 13.195 -0.684 -7.467 1.00 0.00 H new ATOM 0 HD2 PHE A 33 15.112 -0.958 -3.674 1.00 0.00 H new ATOM 0 HE1 PHE A 33 15.272 0.173 -8.459 1.00 0.00 H new ATOM 0 HE2 PHE A 33 17.192 -0.104 -4.661 1.00 0.00 H new ATOM 0 HZ PHE A 33 17.276 0.466 -7.056 1.00 0.00 H new ATOM 777 N VAL A 34 14.432 -4.002 -4.449 1.00 0.00 N ATOM 778 CA VAL A 34 15.677 -4.748 -4.586 1.00 0.00 C ATOM 779 C VAL A 34 15.458 -6.025 -5.389 1.00 0.00 C ATOM 780 O VAL A 34 15.860 -6.109 -6.545 1.00 0.00 O ATOM 781 CB VAL A 34 16.282 -5.099 -3.210 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.611 -5.826 -3.375 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.453 -3.844 -2.366 1.00 0.00 C ATOM 0 H VAL A 34 14.173 -3.786 -3.487 1.00 0.00 H new ATOM 0 HA VAL A 34 16.379 -4.106 -5.118 1.00 0.00 H new ATOM 0 HB VAL A 34 15.593 -5.767 -2.693 1.00 0.00 H new ATOM 0 HG11 VAL A 34 18.020 -6.064 -2.393 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.455 -6.747 -3.936 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.311 -5.187 -3.914 1.00 0.00 H new ATOM 0 HG21 VAL A 34 16.881 -4.111 -1.400 1.00 0.00 H new ATOM 0 HG22 VAL A 34 17.119 -3.149 -2.878 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.482 -3.372 -2.215 1.00 0.00 H new ATOM 793 N SER A 35 14.836 -7.024 -4.770 1.00 0.00 N ATOM 794 CA SER A 35 14.595 -8.292 -5.428 1.00 0.00 C ATOM 795 C SER A 35 13.991 -8.115 -6.800 1.00 0.00 C ATOM 796 O SER A 35 14.536 -8.623 -7.779 1.00 0.00 O ATOM 797 CB SER A 35 13.699 -9.187 -4.559 1.00 0.00 C ATOM 798 OG SER A 35 12.649 -9.768 -5.317 1.00 0.00 O ATOM 0 H SER A 35 14.491 -6.974 -3.811 1.00 0.00 H new ATOM 0 HA SER A 35 15.562 -8.777 -5.559 1.00 0.00 H new ATOM 0 HB2 SER A 35 14.301 -9.975 -4.106 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.278 -8.599 -3.744 1.00 0.00 H new ATOM 0 HG SER A 35 12.099 -10.333 -4.735 1.00 0.00 H new ATOM 804 N GLY A 36 12.895 -7.388 -6.891 1.00 0.00 N ATOM 805 CA GLY A 36 12.298 -7.168 -8.195 1.00 0.00 C ATOM 806 C GLY A 36 13.388 -7.061 -9.239 1.00 0.00 C ATOM 807 O GLY A 36 13.315 -7.664 -10.310 1.00 0.00 O ATOM 0 H GLY A 36 12.412 -6.952 -6.106 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.624 -7.988 -8.441 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.700 -6.257 -8.184 1.00 0.00 H new ATOM 811 N VAL A 37 14.427 -6.313 -8.879 1.00 0.00 N ATOM 812 CA VAL A 37 15.586 -6.130 -9.715 1.00 0.00 C ATOM 813 C VAL A 37 16.673 -7.172 -9.424 1.00 0.00 C ATOM 814 O VAL A 37 16.943 -8.056 -10.237 1.00 0.00 O ATOM 815 CB VAL A 37 16.177 -4.716 -9.539 1.00 0.00 C ATOM 816 CG1 VAL A 37 17.369 -4.510 -10.462 1.00 0.00 C ATOM 817 CG2 VAL A 37 15.112 -3.661 -9.793 1.00 0.00 C ATOM 0 H VAL A 37 14.478 -5.817 -7.989 1.00 0.00 H new ATOM 0 HA VAL A 37 15.251 -6.258 -10.744 1.00 0.00 H new ATOM 0 HB VAL A 37 16.525 -4.615 -8.511 1.00 0.00 H new ATOM 0 HG11 VAL A 37 17.769 -3.506 -10.321 1.00 0.00 H new ATOM 0 HG12 VAL A 37 18.140 -5.244 -10.230 1.00 0.00 H new ATOM 0 HG13 VAL A 37 17.052 -4.632 -11.498 1.00 0.00 H new ATOM 0 HG21 VAL A 37 15.545 -2.669 -9.665 1.00 0.00 H new ATOM 0 HG22 VAL A 37 14.734 -3.763 -10.810 1.00 0.00 H new ATOM 0 HG23 VAL A 37 14.293 -3.793 -9.086 1.00 0.00 H new ATOM 827 N ALA A 38 17.320 -7.016 -8.264 1.00 0.00 N ATOM 828 CA ALA A 38 18.412 -7.878 -7.845 1.00 0.00 C ATOM 829 C ALA A 38 17.969 -9.176 -7.185 1.00 0.00 C ATOM 830 O ALA A 38 18.077 -10.262 -7.752 1.00 0.00 O ATOM 831 CB ALA A 38 19.334 -7.119 -6.896 1.00 0.00 C ATOM 0 H ALA A 38 17.094 -6.283 -7.592 1.00 0.00 H new ATOM 0 HA ALA A 38 18.934 -8.162 -8.759 1.00 0.00 H new ATOM 0 HB1 ALA A 38 20.151 -7.770 -6.585 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.740 -6.245 -7.405 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.771 -6.799 -6.019 1.00 0.00 H new ATOM 837 N SER A 39 17.535 -9.029 -5.941 1.00 0.00 N ATOM 838 CA SER A 39 17.131 -10.141 -5.095 1.00 0.00 C ATOM 839 C SER A 39 15.913 -10.917 -5.614 1.00 0.00 C ATOM 840 O SER A 39 15.373 -11.768 -4.907 1.00 0.00 O ATOM 841 CB SER A 39 16.893 -9.602 -3.687 1.00 0.00 C ATOM 842 OG SER A 39 17.199 -10.577 -2.705 1.00 0.00 O ATOM 0 H SER A 39 17.453 -8.120 -5.485 1.00 0.00 H new ATOM 0 HA SER A 39 17.937 -10.875 -5.098 1.00 0.00 H new ATOM 0 HB2 SER A 39 17.506 -8.715 -3.526 1.00 0.00 H new ATOM 0 HB3 SER A 39 15.853 -9.293 -3.584 1.00 0.00 H new ATOM 0 HG SER A 39 17.039 -10.204 -1.813 1.00 0.00 H new