USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=5 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) USER MOD Single : A -6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -7 MET CE :methyl -156:sc= -2.4 (180deg=-3.4) USER MOD Single : A -9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.0459 X(o=-0.046,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.506 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN : amide:sc= 0.108 X(o=0.11,f=-0.025) USER MOD Single : A -14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -16 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -16 SER OG : rot 3:sc= -0.463 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 14.518 22.022 8.124 1.00 0.00 N ATOM 35 CA SER A -16 13.214 22.670 8.200 1.00 0.00 C ATOM 36 C SER A -16 12.093 21.679 7.897 1.00 0.00 C ATOM 37 O SER A -16 12.025 21.114 6.804 1.00 0.00 O ATOM 38 CB SER A -16 13.148 23.845 7.223 1.00 0.00 C ATOM 39 OG SER A -16 13.058 23.391 5.884 1.00 0.00 O ATOM 0 H1 SER A -16 15.263 22.716 8.334 1.00 0.00 H new ATOM 0 H2 SER A -16 14.562 21.247 8.816 1.00 0.00 H new ATOM 0 H3 SER A -16 14.660 21.640 7.167 1.00 0.00 H new ATOM 0 HA SER A -16 13.081 23.042 9.216 1.00 0.00 H new ATOM 0 HB2 SER A -16 12.285 24.469 7.457 1.00 0.00 H new ATOM 0 HB3 SER A -16 14.034 24.469 7.340 1.00 0.00 H new ATOM 0 HG SER A -16 13.007 22.412 5.873 1.00 0.00 H new ATOM 45 N VAL A -15 11.208 21.481 8.867 1.00 0.00 N ATOM 46 CA VAL A -15 10.090 20.561 8.700 1.00 0.00 C ATOM 47 C VAL A -15 8.842 21.309 8.261 1.00 0.00 C ATOM 48 O VAL A -15 7.967 20.749 7.603 1.00 0.00 O ATOM 49 CB VAL A -15 9.787 19.792 10.000 1.00 0.00 C ATOM 50 CG1 VAL A -15 8.777 18.685 9.743 1.00 0.00 C ATOM 51 CG2 VAL A -15 11.067 19.229 10.599 1.00 0.00 C ATOM 0 H VAL A -15 11.243 21.944 9.775 1.00 0.00 H new ATOM 0 HA VAL A -15 10.378 19.844 7.931 1.00 0.00 H new ATOM 0 HB VAL A -15 9.353 20.487 10.719 1.00 0.00 H new ATOM 0 HG11 VAL A -15 8.576 18.153 10.673 1.00 0.00 H new ATOM 0 HG12 VAL A -15 7.851 19.118 9.365 1.00 0.00 H new ATOM 0 HG13 VAL A -15 9.179 17.989 9.007 1.00 0.00 H new ATOM 0 HG21 VAL A -15 10.833 18.689 11.517 1.00 0.00 H new ATOM 0 HG22 VAL A -15 11.533 18.548 9.887 1.00 0.00 H new ATOM 0 HG23 VAL A -15 11.753 20.045 10.824 1.00 0.00 H new ATOM 61 N LYS A -14 8.782 22.589 8.602 1.00 0.00 N ATOM 62 CA LYS A -14 7.659 23.425 8.213 1.00 0.00 C ATOM 63 C LYS A -14 7.877 23.937 6.797 1.00 0.00 C ATOM 64 O LYS A -14 6.933 24.088 6.024 1.00 0.00 O ATOM 65 CB LYS A -14 7.496 24.596 9.184 1.00 0.00 C ATOM 66 CG LYS A -14 6.089 25.169 9.215 1.00 0.00 C ATOM 67 CD LYS A -14 6.088 26.619 9.672 1.00 0.00 C ATOM 68 CE LYS A -14 6.573 27.550 8.572 1.00 0.00 C ATOM 69 NZ LYS A -14 7.147 28.809 9.121 1.00 0.00 N ATOM 0 H LYS A -14 9.498 23.069 9.147 1.00 0.00 H new ATOM 0 HA LYS A -14 6.746 22.831 8.245 1.00 0.00 H new ATOM 0 HB2 LYS A -14 7.767 24.266 10.187 1.00 0.00 H new ATOM 0 HB3 LYS A -14 8.195 25.386 8.908 1.00 0.00 H new ATOM 0 HG2 LYS A -14 5.645 25.099 8.222 1.00 0.00 H new ATOM 0 HG3 LYS A -14 5.468 24.575 9.885 1.00 0.00 H new ATOM 0 HD2 LYS A -14 5.081 26.905 9.975 1.00 0.00 H new ATOM 0 HD3 LYS A -14 6.727 26.726 10.549 1.00 0.00 H new ATOM 0 HE2 LYS A -14 7.326 27.040 7.971 1.00 0.00 H new ATOM 0 HE3 LYS A -14 5.743 27.789 7.907 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 7.466 29.415 8.338 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 6.422 29.309 9.674 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 7.955 28.583 9.735 1.00 0.00 H new ATOM 83 N GLU A -13 9.141 24.181 6.462 1.00 0.00 N ATOM 84 CA GLU A -13 9.501 24.650 5.139 1.00 0.00 C ATOM 85 C GLU A -13 9.501 23.486 4.162 1.00 0.00 C ATOM 86 O GLU A -13 9.102 23.623 3.006 1.00 0.00 O ATOM 87 CB GLU A -13 10.876 25.325 5.161 1.00 0.00 C ATOM 88 CG GLU A -13 10.923 26.632 4.386 1.00 0.00 C ATOM 89 CD GLU A -13 10.586 27.833 5.249 1.00 0.00 C ATOM 90 OE1 GLU A -13 9.417 27.950 5.674 1.00 0.00 O ATOM 91 OE2 GLU A -13 11.491 28.655 5.501 1.00 0.00 O ATOM 0 H GLU A -13 9.931 24.059 7.095 1.00 0.00 H new ATOM 0 HA GLU A -13 8.765 25.386 4.816 1.00 0.00 H new ATOM 0 HB2 GLU A -13 11.162 25.515 6.196 1.00 0.00 H new ATOM 0 HB3 GLU A -13 11.615 24.639 4.747 1.00 0.00 H new ATOM 0 HG2 GLU A -13 11.918 26.762 3.961 1.00 0.00 H new ATOM 0 HG3 GLU A -13 10.224 26.581 3.551 1.00 0.00 H new ATOM 98 N LEU A -12 9.938 22.331 4.649 1.00 0.00 N ATOM 99 CA LEU A -12 9.978 21.126 3.835 1.00 0.00 C ATOM 100 C LEU A -12 8.572 20.578 3.614 1.00 0.00 C ATOM 101 O LEU A -12 8.310 19.890 2.628 1.00 0.00 O ATOM 102 CB LEU A -12 10.858 20.063 4.497 1.00 0.00 C ATOM 103 CG LEU A -12 11.016 18.767 3.699 1.00 0.00 C ATOM 104 CD1 LEU A -12 12.391 18.161 3.932 1.00 0.00 C ATOM 105 CD2 LEU A -12 9.923 17.776 4.071 1.00 0.00 C ATOM 0 H LEU A -12 10.270 22.205 5.605 1.00 0.00 H new ATOM 0 HA LEU A -12 10.406 21.384 2.866 1.00 0.00 H new ATOM 0 HB2 LEU A -12 11.847 20.488 4.671 1.00 0.00 H new ATOM 0 HB3 LEU A -12 10.438 19.822 5.474 1.00 0.00 H new ATOM 0 HG LEU A -12 10.921 19.001 2.639 1.00 0.00 H new ATOM 0 HD11 LEU A -12 12.485 17.240 3.356 1.00 0.00 H new ATOM 0 HD12 LEU A -12 13.158 18.867 3.615 1.00 0.00 H new ATOM 0 HD13 LEU A -12 12.517 17.941 4.992 1.00 0.00 H new ATOM 0 HD21 LEU A -12 10.051 16.860 3.494 1.00 0.00 H new ATOM 0 HD22 LEU A -12 9.986 17.547 5.135 1.00 0.00 H new ATOM 0 HD23 LEU A -12 8.948 18.210 3.851 1.00 0.00 H new ATOM 117 N ASN A -11 7.670 20.892 4.540 1.00 0.00 N ATOM 118 CA ASN A -11 6.290 20.435 4.446 1.00 0.00 C ATOM 119 C ASN A -11 5.562 21.130 3.300 1.00 0.00 C ATOM 120 O ASN A -11 4.586 20.608 2.761 1.00 0.00 O ATOM 121 CB ASN A -11 5.555 20.686 5.765 1.00 0.00 C ATOM 122 CG ASN A -11 5.230 19.398 6.497 1.00 0.00 C ATOM 123 OD1 ASN A -11 4.063 19.044 6.666 1.00 0.00 O ATOM 124 ND2 ASN A -11 6.264 18.691 6.938 1.00 0.00 N ATOM 0 H ASN A -11 7.871 21.461 5.363 1.00 0.00 H new ATOM 0 HA ASN A -11 6.302 19.364 4.245 1.00 0.00 H new ATOM 0 HB2 ASN A -11 6.168 21.320 6.405 1.00 0.00 H new ATOM 0 HB3 ASN A -11 4.632 21.231 5.566 1.00 0.00 H new ATOM 0 HD21 ASN A -11 6.107 17.817 7.439 1.00 0.00 H new ATOM 0 HD22 ASN A -11 7.215 19.022 6.775 1.00 0.00 H new ATOM 131 N VAL A -10 6.042 22.312 2.935 1.00 0.00 N ATOM 132 CA VAL A -10 5.440 23.084 1.854 1.00 0.00 C ATOM 133 C VAL A -10 5.775 22.480 0.495 1.00 0.00 C ATOM 134 O VAL A -10 4.900 22.309 -0.354 1.00 0.00 O ATOM 135 CB VAL A -10 5.908 24.550 1.882 1.00 0.00 C ATOM 136 CG1 VAL A -10 5.124 25.382 0.880 1.00 0.00 C ATOM 137 CG2 VAL A -10 5.775 25.126 3.284 1.00 0.00 C ATOM 0 H VAL A -10 6.848 22.758 3.372 1.00 0.00 H new ATOM 0 HA VAL A -10 4.361 23.053 2.006 1.00 0.00 H new ATOM 0 HB VAL A -10 6.960 24.581 1.599 1.00 0.00 H new ATOM 0 HG11 VAL A -10 5.470 26.415 0.915 1.00 0.00 H new ATOM 0 HG12 VAL A -10 5.276 24.982 -0.123 1.00 0.00 H new ATOM 0 HG13 VAL A -10 4.063 25.346 1.128 1.00 0.00 H new ATOM 0 HG21 VAL A -10 6.110 26.163 3.285 1.00 0.00 H new ATOM 0 HG22 VAL A -10 4.732 25.082 3.598 1.00 0.00 H new ATOM 0 HG23 VAL A -10 6.387 24.546 3.975 1.00 0.00 H new ATOM 147 N LYS A -9 7.049 22.155 0.295 1.00 0.00 N ATOM 148 CA LYS A -9 7.501 21.567 -0.963 1.00 0.00 C ATOM 149 C LYS A -9 6.720 20.295 -1.281 1.00 0.00 C ATOM 150 O LYS A -9 6.394 20.026 -2.437 1.00 0.00 O ATOM 151 CB LYS A -9 8.998 21.258 -0.896 1.00 0.00 C ATOM 152 CG LYS A -9 9.877 22.383 -1.420 1.00 0.00 C ATOM 153 CD LYS A -9 10.461 23.207 -0.285 1.00 0.00 C ATOM 154 CE LYS A -9 9.601 24.423 0.021 1.00 0.00 C ATOM 155 NZ LYS A -9 10.407 25.552 0.562 1.00 0.00 N ATOM 0 H LYS A -9 7.786 22.289 0.987 1.00 0.00 H new ATOM 0 HA LYS A -9 7.322 22.290 -1.759 1.00 0.00 H new ATOM 0 HB2 LYS A -9 9.271 21.047 0.138 1.00 0.00 H new ATOM 0 HB3 LYS A -9 9.200 20.354 -1.470 1.00 0.00 H new ATOM 0 HG2 LYS A -9 10.685 21.965 -2.021 1.00 0.00 H new ATOM 0 HG3 LYS A -9 9.292 23.028 -2.076 1.00 0.00 H new ATOM 0 HD2 LYS A -9 10.548 22.588 0.608 1.00 0.00 H new ATOM 0 HD3 LYS A -9 11.468 23.530 -0.549 1.00 0.00 H new ATOM 0 HE2 LYS A -9 9.090 24.744 -0.887 1.00 0.00 H new ATOM 0 HE3 LYS A -9 8.830 24.150 0.741 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 9.784 26.361 0.757 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 10.874 25.254 1.442 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 11.127 25.830 -0.135 1.00 0.00 H new ATOM 169 N GLU A -8 6.421 19.516 -0.243 1.00 0.00 N ATOM 170 CA GLU A -8 5.677 18.271 -0.408 1.00 0.00 C ATOM 171 C GLU A -8 4.408 18.497 -1.218 1.00 0.00 C ATOM 172 O GLU A -8 4.325 18.119 -2.387 1.00 0.00 O ATOM 173 CB GLU A -8 5.331 17.675 0.960 1.00 0.00 C ATOM 174 CG GLU A -8 4.533 16.383 0.878 1.00 0.00 C ATOM 175 CD GLU A -8 4.335 15.734 2.234 1.00 0.00 C ATOM 176 OE1 GLU A -8 5.344 15.482 2.926 1.00 0.00 O ATOM 177 OE2 GLU A -8 3.170 15.477 2.605 1.00 0.00 O ATOM 0 H GLU A -8 6.683 19.726 0.720 1.00 0.00 H new ATOM 0 HA GLU A -8 6.308 17.568 -0.952 1.00 0.00 H new ATOM 0 HB2 GLU A -8 6.254 17.488 1.509 1.00 0.00 H new ATOM 0 HB3 GLU A -8 4.762 18.408 1.533 1.00 0.00 H new ATOM 0 HG2 GLU A -8 3.560 16.589 0.432 1.00 0.00 H new ATOM 0 HG3 GLU A -8 5.046 15.685 0.216 1.00 0.00 H new ATOM 184 N MET A -7 3.427 19.115 -0.587 1.00 0.00 N ATOM 185 CA MET A -7 2.155 19.399 -1.238 1.00 0.00 C ATOM 186 C MET A -7 2.341 20.377 -2.391 1.00 0.00 C ATOM 187 O MET A -7 1.544 20.388 -3.330 1.00 0.00 O ATOM 188 CB MET A -7 1.149 19.957 -0.229 1.00 0.00 C ATOM 189 CG MET A -7 1.663 21.166 0.538 1.00 0.00 C ATOM 190 SD MET A -7 0.908 22.711 -0.005 1.00 0.00 S ATOM 191 CE MET A -7 2.361 23.715 -0.296 1.00 0.00 C ATOM 0 H MET A -7 3.484 19.433 0.381 1.00 0.00 H new ATOM 0 HA MET A -7 1.766 18.464 -1.640 1.00 0.00 H new ATOM 0 HB2 MET A -7 0.235 20.232 -0.755 1.00 0.00 H new ATOM 0 HB3 MET A -7 0.885 19.172 0.480 1.00 0.00 H new ATOM 0 HG2 MET A -7 1.468 21.026 1.601 1.00 0.00 H new ATOM 0 HG3 MET A -7 2.744 21.234 0.418 1.00 0.00 H new ATOM 0 HE1 MET A -7 2.096 24.769 -0.217 1.00 0.00 H new ATOM 0 HE2 MET A -7 3.123 23.476 0.446 1.00 0.00 H new ATOM 0 HE3 MET A -7 2.750 23.512 -1.294 1.00 0.00 H new ATOM 201 N LYS A -6 3.413 21.177 -2.347 1.00 0.00 N ATOM 202 CA LYS A -6 3.680 22.118 -3.434 1.00 0.00 C ATOM 203 C LYS A -6 3.664 21.338 -4.738 1.00 0.00 C ATOM 204 O LYS A -6 3.215 21.823 -5.776 1.00 0.00 O ATOM 205 CB LYS A -6 5.032 22.809 -3.237 1.00 0.00 C ATOM 206 CG LYS A -6 5.403 23.752 -4.369 1.00 0.00 C ATOM 207 CD LYS A -6 6.902 24.003 -4.415 1.00 0.00 C ATOM 208 CE LYS A -6 7.676 22.721 -4.681 1.00 0.00 C ATOM 209 NZ LYS A -6 8.533 22.832 -5.894 1.00 0.00 N ATOM 0 H LYS A -6 4.094 21.191 -1.588 1.00 0.00 H new ATOM 0 HA LYS A -6 2.918 22.897 -3.449 1.00 0.00 H new ATOM 0 HB2 LYS A -6 5.012 23.368 -2.301 1.00 0.00 H new ATOM 0 HB3 LYS A -6 5.808 22.050 -3.139 1.00 0.00 H new ATOM 0 HG2 LYS A -6 5.074 23.330 -5.319 1.00 0.00 H new ATOM 0 HG3 LYS A -6 4.878 24.699 -4.242 1.00 0.00 H new ATOM 0 HD2 LYS A -6 7.126 24.732 -5.194 1.00 0.00 H new ATOM 0 HD3 LYS A -6 7.228 24.436 -3.469 1.00 0.00 H new ATOM 0 HE2 LYS A -6 8.298 22.486 -3.817 1.00 0.00 H new ATOM 0 HE3 LYS A -6 6.977 21.894 -4.805 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 9.044 21.938 -6.041 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 7.937 23.031 -6.723 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 9.217 23.605 -5.766 1.00 0.00 H new ATOM 223 N GLN A -5 4.095 20.090 -4.628 1.00 0.00 N ATOM 224 CA GLN A -5 4.085 19.158 -5.731 1.00 0.00 C ATOM 225 C GLN A -5 2.627 18.858 -6.084 1.00 0.00 C ATOM 226 O GLN A -5 1.804 19.770 -6.149 1.00 0.00 O ATOM 227 CB GLN A -5 4.847 17.883 -5.355 1.00 0.00 C ATOM 228 CG GLN A -5 6.225 18.146 -4.771 1.00 0.00 C ATOM 229 CD GLN A -5 7.233 17.081 -5.155 1.00 0.00 C ATOM 230 OE1 GLN A -5 7.692 17.025 -6.295 1.00 0.00 O ATOM 231 NE2 GLN A -5 7.585 16.230 -4.198 1.00 0.00 N ATOM 0 H GLN A -5 4.463 19.699 -3.761 1.00 0.00 H new ATOM 0 HA GLN A -5 4.586 19.585 -6.600 1.00 0.00 H new ATOM 0 HB2 GLN A -5 4.258 17.318 -4.633 1.00 0.00 H new ATOM 0 HB3 GLN A -5 4.951 17.257 -6.242 1.00 0.00 H new ATOM 0 HG2 GLN A -5 6.581 19.118 -5.112 1.00 0.00 H new ATOM 0 HG3 GLN A -5 6.152 18.197 -3.685 1.00 0.00 H new ATOM 0 HE21 GLN A -5 7.179 16.314 -3.266 1.00 0.00 H new ATOM 0 HE22 GLN A -5 8.262 15.493 -4.395 1.00 0.00 H new ATOM 240 N LEU A -4 2.307 17.592 -6.312 1.00 0.00 N ATOM 241 CA LEU A -4 0.946 17.197 -6.656 1.00 0.00 C ATOM 242 C LEU A -4 -0.069 17.639 -5.597 1.00 0.00 C ATOM 243 O LEU A -4 -1.276 17.557 -5.825 1.00 0.00 O ATOM 244 CB LEU A -4 0.883 15.680 -6.788 1.00 0.00 C ATOM 245 CG LEU A -4 -0.471 15.123 -7.233 1.00 0.00 C ATOM 246 CD1 LEU A -4 -0.282 13.874 -8.080 1.00 0.00 C ATOM 247 CD2 LEU A -4 -1.345 14.824 -6.024 1.00 0.00 C ATOM 0 H LEU A -4 2.971 16.819 -6.265 1.00 0.00 H new ATOM 0 HA LEU A -4 0.689 17.685 -7.596 1.00 0.00 H new ATOM 0 HB2 LEU A -4 1.642 15.361 -7.502 1.00 0.00 H new ATOM 0 HB3 LEU A -4 1.143 15.236 -5.827 1.00 0.00 H new ATOM 0 HG LEU A -4 -0.972 15.876 -7.842 1.00 0.00 H new ATOM 0 HD11 LEU A -4 -1.256 13.492 -8.387 1.00 0.00 H new ATOM 0 HD12 LEU A -4 0.307 14.119 -8.964 1.00 0.00 H new ATOM 0 HD13 LEU A -4 0.238 13.114 -7.497 1.00 0.00 H new ATOM 0 HD21 LEU A -4 -2.304 14.429 -6.357 1.00 0.00 H new ATOM 0 HD22 LEU A -4 -0.850 14.088 -5.390 1.00 0.00 H new ATOM 0 HD23 LEU A -4 -1.508 15.741 -5.457 1.00 0.00 H new ATOM 706 N GLY A 29 9.488 -0.591 1.087 1.00 0.00 N ATOM 707 CA GLY A 29 9.430 -0.331 -0.340 1.00 0.00 C ATOM 708 C GLY A 29 10.652 -0.845 -1.078 1.00 0.00 C ATOM 709 O GLY A 29 10.529 -1.542 -2.085 1.00 0.00 O ATOM 0 HA2 GLY A 29 8.537 -0.798 -0.754 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.335 0.742 -0.506 1.00 0.00 H new ATOM 713 N ILE A 30 11.834 -0.497 -0.578 1.00 0.00 N ATOM 714 CA ILE A 30 13.081 -0.925 -1.200 1.00 0.00 C ATOM 715 C ILE A 30 13.160 -2.447 -1.285 1.00 0.00 C ATOM 716 O ILE A 30 13.739 -2.995 -2.224 1.00 0.00 O ATOM 717 CB ILE A 30 14.306 -0.393 -0.429 1.00 0.00 C ATOM 718 CG1 ILE A 30 14.264 1.133 -0.358 1.00 0.00 C ATOM 719 CG2 ILE A 30 15.599 -0.863 -1.083 1.00 0.00 C ATOM 720 CD1 ILE A 30 15.282 1.722 0.593 1.00 0.00 C ATOM 0 H ILE A 30 11.954 0.079 0.255 1.00 0.00 H new ATOM 0 HA ILE A 30 13.092 -0.510 -2.208 1.00 0.00 H new ATOM 0 HB ILE A 30 14.275 -0.790 0.586 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.432 1.540 -1.355 1.00 0.00 H new ATOM 0 HG13 ILE A 30 13.267 1.447 -0.050 1.00 0.00 H new ATOM 0 HG21 ILE A 30 16.451 -0.477 -0.524 1.00 0.00 H new ATOM 0 HG22 ILE A 30 15.630 -1.953 -1.085 1.00 0.00 H new ATOM 0 HG23 ILE A 30 15.642 -0.497 -2.109 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.195 2.808 0.592 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.101 1.344 1.599 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.285 1.438 0.274 1.00 0.00 H new ATOM 732 N ASN A 31 12.575 -3.125 -0.302 1.00 0.00 N ATOM 733 CA ASN A 31 12.580 -4.586 -0.269 1.00 0.00 C ATOM 734 C ASN A 31 12.114 -5.165 -1.601 1.00 0.00 C ATOM 735 O ASN A 31 12.875 -5.839 -2.296 1.00 0.00 O ATOM 736 CB ASN A 31 11.686 -5.096 0.862 1.00 0.00 C ATOM 737 CG ASN A 31 12.112 -6.461 1.365 1.00 0.00 C ATOM 738 OD1 ASN A 31 11.359 -7.431 1.276 1.00 0.00 O ATOM 739 ND2 ASN A 31 13.326 -6.542 1.897 1.00 0.00 N ATOM 0 H ASN A 31 12.091 -2.687 0.482 1.00 0.00 H new ATOM 0 HA ASN A 31 13.604 -4.914 -0.090 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.708 -4.385 1.688 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.655 -5.146 0.512 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.669 -7.435 2.252 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.916 -5.712 1.950 1.00 0.00 H new ATOM 746 N SER A 32 10.864 -4.892 -1.955 1.00 0.00 N ATOM 747 CA SER A 32 10.302 -5.382 -3.208 1.00 0.00 C ATOM 748 C SER A 32 11.088 -4.842 -4.398 1.00 0.00 C ATOM 749 O SER A 32 11.216 -5.507 -5.425 1.00 0.00 O ATOM 750 CB SER A 32 8.832 -4.977 -3.326 1.00 0.00 C ATOM 751 OG SER A 32 7.982 -5.983 -2.801 1.00 0.00 O ATOM 0 H SER A 32 10.221 -4.335 -1.393 1.00 0.00 H new ATOM 0 HA SER A 32 10.371 -6.470 -3.210 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.665 -4.041 -2.793 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.584 -4.796 -4.372 1.00 0.00 H new ATOM 0 HG SER A 32 7.048 -5.699 -2.887 1.00 0.00 H new ATOM 757 N PHE A 33 11.612 -3.629 -4.249 1.00 0.00 N ATOM 758 CA PHE A 33 12.387 -2.994 -5.306 1.00 0.00 C ATOM 759 C PHE A 33 13.698 -3.737 -5.544 1.00 0.00 C ATOM 760 O PHE A 33 14.135 -3.897 -6.685 1.00 0.00 O ATOM 761 CB PHE A 33 12.671 -1.534 -4.951 1.00 0.00 C ATOM 762 CG PHE A 33 11.657 -0.575 -5.504 1.00 0.00 C ATOM 763 CD1 PHE A 33 11.500 -0.425 -6.872 1.00 0.00 C ATOM 764 CD2 PHE A 33 10.860 0.177 -4.655 1.00 0.00 C ATOM 765 CE1 PHE A 33 10.567 0.456 -7.384 1.00 0.00 C ATOM 766 CE2 PHE A 33 9.925 1.059 -5.162 1.00 0.00 C ATOM 767 CZ PHE A 33 9.779 1.199 -6.528 1.00 0.00 C ATOM 0 H PHE A 33 11.513 -3.066 -3.404 1.00 0.00 H new ATOM 0 HA PHE A 33 11.800 -3.030 -6.224 1.00 0.00 H new ATOM 0 HB2 PHE A 33 12.702 -1.432 -3.866 1.00 0.00 H new ATOM 0 HB3 PHE A 33 13.658 -1.263 -5.325 1.00 0.00 H new ATOM 0 HD1 PHE A 33 12.114 -1.003 -7.546 1.00 0.00 H new ATOM 0 HD2 PHE A 33 10.971 0.072 -3.586 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.454 0.563 -8.453 1.00 0.00 H new ATOM 0 HE2 PHE A 33 9.309 1.638 -4.490 1.00 0.00 H new ATOM 0 HZ PHE A 33 9.049 1.889 -6.926 1.00 0.00 H new ATOM 777 N VAL A 34 14.322 -4.192 -4.460 1.00 0.00 N ATOM 778 CA VAL A 34 15.584 -4.917 -4.553 1.00 0.00 C ATOM 779 C VAL A 34 15.460 -6.113 -5.492 1.00 0.00 C ATOM 780 O VAL A 34 15.955 -6.076 -6.613 1.00 0.00 O ATOM 781 CB VAL A 34 16.066 -5.396 -3.167 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.396 -6.127 -3.280 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.177 -4.220 -2.205 1.00 0.00 C ATOM 0 H VAL A 34 13.974 -4.071 -3.509 1.00 0.00 H new ATOM 0 HA VAL A 34 16.322 -4.223 -4.956 1.00 0.00 H new ATOM 0 HB VAL A 34 15.329 -6.095 -2.771 1.00 0.00 H new ATOM 0 HG11 VAL A 34 17.716 -6.455 -2.291 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.281 -6.994 -3.930 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.145 -5.456 -3.700 1.00 0.00 H new ATOM 0 HG21 VAL A 34 16.518 -4.576 -1.233 1.00 0.00 H new ATOM 0 HG22 VAL A 34 16.891 -3.495 -2.597 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.202 -3.746 -2.096 1.00 0.00 H new ATOM 793 N SER A 35 14.815 -7.180 -5.027 1.00 0.00 N ATOM 794 CA SER A 35 14.662 -8.380 -5.823 1.00 0.00 C ATOM 795 C SER A 35 14.170 -8.083 -7.217 1.00 0.00 C ATOM 796 O SER A 35 14.817 -8.472 -8.190 1.00 0.00 O ATOM 797 CB SER A 35 13.708 -9.363 -5.134 1.00 0.00 C ATOM 798 OG SER A 35 12.358 -9.061 -5.440 1.00 0.00 O ATOM 0 H SER A 35 14.392 -7.231 -4.100 1.00 0.00 H new ATOM 0 HA SER A 35 15.650 -8.831 -5.910 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.937 -10.380 -5.451 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.857 -9.324 -4.055 1.00 0.00 H new ATOM 0 HG SER A 35 11.769 -9.703 -4.990 1.00 0.00 H new ATOM 804 N GLY A 36 13.057 -7.385 -7.331 1.00 0.00 N ATOM 805 CA GLY A 36 12.561 -7.050 -8.653 1.00 0.00 C ATOM 806 C GLY A 36 13.729 -6.814 -9.587 1.00 0.00 C ATOM 807 O GLY A 36 13.764 -7.313 -10.713 1.00 0.00 O ATOM 0 H GLY A 36 12.493 -7.047 -6.551 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.935 -7.857 -9.033 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.936 -6.158 -8.603 1.00 0.00 H new ATOM 811 N VAL A 37 14.709 -6.078 -9.072 1.00 0.00 N ATOM 812 CA VAL A 37 15.925 -5.785 -9.784 1.00 0.00 C ATOM 813 C VAL A 37 17.017 -6.824 -9.504 1.00 0.00 C ATOM 814 O VAL A 37 17.389 -7.610 -10.375 1.00 0.00 O ATOM 815 CB VAL A 37 16.455 -4.382 -9.419 1.00 0.00 C ATOM 816 CG1 VAL A 37 17.699 -4.043 -10.231 1.00 0.00 C ATOM 817 CG2 VAL A 37 15.371 -3.335 -9.631 1.00 0.00 C ATOM 0 H VAL A 37 14.670 -5.669 -8.138 1.00 0.00 H new ATOM 0 HA VAL A 37 15.680 -5.817 -10.846 1.00 0.00 H new ATOM 0 HB VAL A 37 16.733 -4.384 -8.365 1.00 0.00 H new ATOM 0 HG11 VAL A 37 18.054 -3.050 -9.956 1.00 0.00 H new ATOM 0 HG12 VAL A 37 18.479 -4.776 -10.025 1.00 0.00 H new ATOM 0 HG13 VAL A 37 17.456 -4.060 -11.293 1.00 0.00 H new ATOM 0 HG21 VAL A 37 15.760 -2.351 -9.369 1.00 0.00 H new ATOM 0 HG22 VAL A 37 15.062 -3.337 -10.676 1.00 0.00 H new ATOM 0 HG23 VAL A 37 14.513 -3.566 -8.999 1.00 0.00 H new ATOM 827 N ALA A 38 17.554 -6.774 -8.280 1.00 0.00 N ATOM 828 CA ALA A 38 18.635 -7.646 -7.850 1.00 0.00 C ATOM 829 C ALA A 38 18.189 -9.018 -7.366 1.00 0.00 C ATOM 830 O ALA A 38 18.402 -10.039 -8.022 1.00 0.00 O ATOM 831 CB ALA A 38 19.439 -6.962 -6.749 1.00 0.00 C ATOM 0 H ALA A 38 17.244 -6.121 -7.561 1.00 0.00 H new ATOM 0 HA ALA A 38 19.243 -7.821 -8.738 1.00 0.00 H new ATOM 0 HB1 ALA A 38 20.249 -7.618 -6.429 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.856 -6.029 -7.129 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.788 -6.749 -5.901 1.00 0.00 H new ATOM 837 N SER A 39 17.632 -9.015 -6.163 1.00 0.00 N ATOM 838 CA SER A 39 17.201 -10.221 -5.471 1.00 0.00 C ATOM 839 C SER A 39 16.091 -10.997 -6.190 1.00 0.00 C ATOM 840 O SER A 39 15.590 -11.990 -5.663 1.00 0.00 O ATOM 841 CB SER A 39 16.781 -9.832 -4.059 1.00 0.00 C ATOM 842 OG SER A 39 17.240 -10.778 -3.109 1.00 0.00 O ATOM 0 H SER A 39 17.464 -8.160 -5.632 1.00 0.00 H new ATOM 0 HA SER A 39 18.043 -10.913 -5.450 1.00 0.00 H new ATOM 0 HB2 SER A 39 17.179 -8.847 -3.817 1.00 0.00 H new ATOM 0 HB3 SER A 39 15.695 -9.758 -4.007 1.00 0.00 H new ATOM 0 HG SER A 39 16.958 -10.503 -2.211 1.00 0.00 H new