USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 473 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 Set 1.1: A 29 HIS : no HE2:sc= 0.486 K(o=1.5,f=-8.7!) USER MOD Set 1.2: A 31 SER OG : rot 143:sc= 1.09 USER MOD Set 1.3: A 59 GLN : amide:sc= -0.0406 K(o=1.5,f=-0.17!) USER MOD Set 2.1: A 3 GLN : amide:sc= 1.18 K(o=2.1,f=1.1) USER MOD Set 2.2: A 48 THR OG1 : rot 160:sc= 0.93 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -161:sc= -0.17 (180deg=-0.76) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -137:sc= 2.06 (180deg=0.258!) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.945 F(o=-2.6!,f=-0.95) USER MOD Single : A 13 LYS NZ :NH3+ -168:sc= -0.0133 (180deg=-0.158) USER MOD Single : A 22 ASN : amide:sc= -0.012 X(o=-0.012,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.674 K(o=0.67,f=-1.8!) USER MOD Single : A 39 LYS NZ :NH3+ 168:sc= -0.0226 (180deg=-0.166) USER MOD Single : A 40 SER OG : rot 39:sc= 0.575 USER MOD Single : A 45 GLN :FLIP amide:sc= -2.07! C(o=-2.7!,f=-2.1!) USER MOD Single : A 55 GLN : amide:sc= -0.0394 K(o=-0.039,f=-1.4!) USER MOD Single : A 62 ASN : amide:sc=-0.00506 X(o=-0.0051,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 65 LYS NZ :NH3+ 162:sc= 1.2 (180deg=1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.867 -4.335 2.068 1.00 41.44 N ATOM 2 CA MET A 1 2.920 -4.191 0.944 1.00 21.41 C ATOM 3 C MET A 1 3.678 -3.795 -0.308 1.00 12.53 C ATOM 4 O MET A 1 4.087 -2.648 -0.453 1.00 31.31 O ATOM 5 CB MET A 1 1.862 -3.135 1.273 1.00 3.14 C ATOM 6 CG MET A 1 1.005 -3.492 2.476 1.00 24.02 C ATOM 7 SD MET A 1 -0.150 -2.184 2.924 1.00 33.55 S ATOM 8 CE MET A 1 -0.898 -2.902 4.384 1.00 62.44 C ATOM 0 H1 MET A 1 3.428 -4.902 2.821 1.00 41.44 H new ATOM 0 H2 MET A 1 4.730 -4.810 1.736 1.00 41.44 H new ATOM 0 H3 MET A 1 4.110 -3.395 2.440 1.00 41.44 H new ATOM 0 HA MET A 1 2.418 -5.144 0.776 1.00 21.41 H new ATOM 0 HB2 MET A 1 2.357 -2.182 1.459 1.00 3.14 H new ATOM 0 HB3 MET A 1 1.217 -2.995 0.406 1.00 3.14 H new ATOM 0 HG2 MET A 1 0.448 -4.404 2.262 1.00 24.02 H new ATOM 0 HG3 MET A 1 1.652 -3.706 3.327 1.00 24.02 H new ATOM 0 HE1 MET A 1 -1.641 -2.214 4.788 1.00 62.44 H new ATOM 0 HE2 MET A 1 -1.380 -3.843 4.120 1.00 62.44 H new ATOM 0 HE3 MET A 1 -0.129 -3.086 5.134 1.00 62.44 H new ATOM 20 N GLU A 2 3.879 -4.753 -1.200 1.00 42.52 N ATOM 21 CA GLU A 2 4.708 -4.534 -2.371 1.00 1.44 C ATOM 22 C GLU A 2 3.907 -4.681 -3.653 1.00 50.13 C ATOM 23 O GLU A 2 2.967 -5.474 -3.730 1.00 13.31 O ATOM 24 CB GLU A 2 5.867 -5.526 -2.388 1.00 72.12 C ATOM 25 CG GLU A 2 6.878 -5.316 -1.277 1.00 54.24 C ATOM 26 CD GLU A 2 7.619 -4.005 -1.413 1.00 0.54 C ATOM 27 OE1 GLU A 2 8.134 -3.723 -2.517 1.00 41.34 O ATOM 28 OE2 GLU A 2 7.721 -3.266 -0.415 1.00 51.11 O ATOM 0 H GLU A 2 3.479 -5.689 -1.134 1.00 42.52 H new ATOM 0 HA GLU A 2 5.092 -3.516 -2.316 1.00 1.44 H new ATOM 0 HB2 GLU A 2 5.467 -6.537 -2.314 1.00 72.12 H new ATOM 0 HB3 GLU A 2 6.378 -5.455 -3.348 1.00 72.12 H new ATOM 0 HG2 GLU A 2 6.367 -5.343 -0.315 1.00 54.24 H new ATOM 0 HG3 GLU A 2 7.594 -6.137 -1.281 1.00 54.24 H new ATOM 35 N GLN A 3 4.284 -3.899 -4.647 1.00 65.44 N ATOM 36 CA GLN A 3 3.741 -4.028 -5.985 1.00 74.21 C ATOM 37 C GLN A 3 4.867 -3.835 -6.987 1.00 23.25 C ATOM 38 O GLN A 3 5.494 -2.775 -7.028 1.00 60.40 O ATOM 39 CB GLN A 3 2.628 -3.007 -6.234 1.00 12.34 C ATOM 40 CG GLN A 3 2.015 -3.115 -7.622 1.00 25.51 C ATOM 41 CD GLN A 3 0.902 -2.117 -7.851 1.00 13.14 C ATOM 42 OE1 GLN A 3 1.137 -0.996 -8.304 1.00 23.45 O ATOM 43 NE2 GLN A 3 -0.319 -2.522 -7.549 1.00 64.43 N ATOM 0 H GLN A 3 4.976 -3.156 -4.549 1.00 65.44 H new ATOM 0 HA GLN A 3 3.304 -5.020 -6.098 1.00 74.21 H new ATOM 0 HB2 GLN A 3 1.846 -3.142 -5.487 1.00 12.34 H new ATOM 0 HB3 GLN A 3 3.028 -2.002 -6.098 1.00 12.34 H new ATOM 0 HG2 GLN A 3 2.793 -2.963 -8.370 1.00 25.51 H new ATOM 0 HG3 GLN A 3 1.627 -4.124 -7.765 1.00 25.51 H new ATOM 0 HE21 GLN A 3 -0.468 -3.460 -7.176 1.00 64.43 H new ATOM 0 HE22 GLN A 3 -1.113 -1.897 -7.689 1.00 64.43 H new ATOM 52 N GLY A 4 5.136 -4.860 -7.779 1.00 31.34 N ATOM 53 CA GLY A 4 6.261 -4.801 -8.685 1.00 61.42 C ATOM 54 C GLY A 4 6.092 -5.699 -9.886 1.00 64.23 C ATOM 55 O GLY A 4 5.018 -6.254 -10.115 1.00 15.30 O ATOM 0 H GLY A 4 4.599 -5.727 -7.811 1.00 31.34 H new ATOM 0 HA2 GLY A 4 6.397 -3.773 -9.022 1.00 61.42 H new ATOM 0 HA3 GLY A 4 7.168 -5.084 -8.150 1.00 61.42 H new ATOM 59 N THR A 5 7.164 -5.853 -10.640 1.00 32.15 N ATOM 60 CA THR A 5 7.139 -6.620 -11.869 1.00 54.12 C ATOM 61 C THR A 5 7.816 -7.973 -11.668 1.00 13.10 C ATOM 62 O THR A 5 8.895 -8.055 -11.077 1.00 74.02 O ATOM 63 CB THR A 5 7.850 -5.843 -12.992 1.00 0.00 C ATOM 64 OG1 THR A 5 7.332 -4.506 -13.050 1.00 20.01 O ATOM 65 CG2 THR A 5 7.660 -6.522 -14.342 1.00 61.14 C ATOM 0 H THR A 5 8.074 -5.450 -10.418 1.00 32.15 H new ATOM 0 HA THR A 5 6.099 -6.786 -12.151 1.00 54.12 H new ATOM 0 HB THR A 5 8.917 -5.822 -12.770 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.785 -4.010 -13.763 1.00 20.01 H new ATOM 0 HG21 THR A 5 8.174 -5.948 -15.113 1.00 61.14 H new ATOM 0 HG22 THR A 5 8.073 -7.530 -14.304 1.00 61.14 H new ATOM 0 HG23 THR A 5 6.597 -6.574 -14.577 1.00 61.14 H new ATOM 73 N VAL A 6 7.169 -9.033 -12.138 1.00 73.31 N ATOM 74 CA VAL A 6 7.730 -10.376 -12.046 1.00 20.53 C ATOM 75 C VAL A 6 8.992 -10.474 -12.897 1.00 13.40 C ATOM 76 O VAL A 6 8.924 -10.410 -14.125 1.00 72.20 O ATOM 77 CB VAL A 6 6.715 -11.449 -12.503 1.00 71.14 C ATOM 78 CG1 VAL A 6 7.298 -12.848 -12.353 1.00 52.21 C ATOM 79 CG2 VAL A 6 5.414 -11.321 -11.722 1.00 32.23 C ATOM 0 H VAL A 6 6.254 -8.989 -12.587 1.00 73.31 H new ATOM 0 HA VAL A 6 7.974 -10.562 -11.000 1.00 20.53 H new ATOM 0 HB VAL A 6 6.500 -11.285 -13.559 1.00 71.14 H new ATOM 0 HG11 VAL A 6 6.565 -13.585 -12.681 1.00 52.21 H new ATOM 0 HG12 VAL A 6 8.197 -12.935 -12.963 1.00 52.21 H new ATOM 0 HG13 VAL A 6 7.550 -13.027 -11.308 1.00 52.21 H new ATOM 0 HG21 VAL A 6 4.712 -12.084 -12.057 1.00 32.23 H new ATOM 0 HG22 VAL A 6 5.613 -11.453 -10.659 1.00 32.23 H new ATOM 0 HG23 VAL A 6 4.984 -10.334 -11.890 1.00 32.23 H new ATOM 89 N LYS A 7 10.135 -10.607 -12.233 1.00 74.03 N ATOM 90 CA LYS A 7 11.423 -10.644 -12.915 1.00 14.11 C ATOM 91 C LYS A 7 11.668 -12.021 -13.524 1.00 3.21 C ATOM 92 O LYS A 7 11.733 -12.171 -14.744 1.00 61.22 O ATOM 93 CB LYS A 7 12.544 -10.314 -11.921 1.00 42.41 C ATOM 94 CG LYS A 7 13.925 -10.241 -12.551 1.00 0.11 C ATOM 95 CD LYS A 7 15.022 -10.482 -11.524 1.00 41.04 C ATOM 96 CE LYS A 7 15.011 -9.450 -10.407 1.00 12.31 C ATOM 97 NZ LYS A 7 15.433 -8.105 -10.880 1.00 45.33 N ATOM 0 H LYS A 7 10.195 -10.691 -11.218 1.00 74.03 H new ATOM 0 HA LYS A 7 11.414 -9.904 -13.715 1.00 14.11 H new ATOM 0 HB2 LYS A 7 12.323 -9.360 -11.443 1.00 42.41 H new ATOM 0 HB3 LYS A 7 12.553 -11.070 -11.135 1.00 42.41 H new ATOM 0 HG2 LYS A 7 14.002 -10.981 -13.347 1.00 0.11 H new ATOM 0 HG3 LYS A 7 14.065 -9.263 -13.011 1.00 0.11 H new ATOM 0 HD2 LYS A 7 14.902 -11.477 -11.096 1.00 41.04 H new ATOM 0 HD3 LYS A 7 15.992 -10.464 -12.022 1.00 41.04 H new ATOM 0 HE2 LYS A 7 14.009 -9.386 -9.984 1.00 12.31 H new ATOM 0 HE3 LYS A 7 15.675 -9.777 -9.607 1.00 12.31 H new ATOM 0 HZ1 LYS A 7 16.079 -7.679 -10.185 1.00 45.33 H new ATOM 0 HZ2 LYS A 7 15.920 -8.196 -11.794 1.00 45.33 H new ATOM 0 HZ3 LYS A 7 14.596 -7.498 -10.992 1.00 45.33 H new ATOM 111 N TRP A 8 11.782 -13.021 -12.657 1.00 71.53 N ATOM 112 CA TRP A 8 12.022 -14.396 -13.070 1.00 43.21 C ATOM 113 C TRP A 8 12.007 -15.300 -11.848 1.00 4.42 C ATOM 114 O TRP A 8 12.471 -14.912 -10.777 1.00 4.42 O ATOM 115 CB TRP A 8 13.364 -14.525 -13.807 1.00 44.14 C ATOM 116 CG TRP A 8 13.729 -15.940 -14.148 1.00 62.33 C ATOM 117 CD1 TRP A 8 14.822 -16.630 -13.709 1.00 23.31 C ATOM 118 CD2 TRP A 8 12.995 -16.842 -14.986 1.00 51.54 C ATOM 119 NE1 TRP A 8 14.818 -17.901 -14.227 1.00 22.23 N ATOM 120 CE2 TRP A 8 13.705 -18.057 -15.012 1.00 15.11 C ATOM 121 CE3 TRP A 8 11.808 -16.740 -15.718 1.00 0.43 C ATOM 122 CZ2 TRP A 8 13.267 -19.160 -15.741 1.00 43.33 C ATOM 123 CZ3 TRP A 8 11.372 -17.837 -16.437 1.00 1.34 C ATOM 124 CH2 TRP A 8 12.100 -19.033 -16.445 1.00 22.14 C ATOM 0 H TRP A 8 11.710 -12.899 -11.647 1.00 71.53 H new ATOM 0 HA TRP A 8 11.232 -14.697 -13.758 1.00 43.21 H new ATOM 0 HB2 TRP A 8 13.323 -13.938 -14.725 1.00 44.14 H new ATOM 0 HB3 TRP A 8 14.151 -14.095 -13.188 1.00 44.14 H new ATOM 0 HD1 TRP A 8 15.580 -16.233 -13.050 1.00 23.31 H new ATOM 0 HE1 TRP A 8 15.528 -18.613 -14.056 1.00 22.23 H new ATOM 0 HE3 TRP A 8 11.242 -15.820 -15.722 1.00 0.43 H new ATOM 0 HZ2 TRP A 8 13.828 -20.083 -15.750 1.00 43.33 H new ATOM 0 HZ3 TRP A 8 10.454 -17.771 -17.002 1.00 1.34 H new ATOM 0 HH2 TRP A 8 11.734 -19.872 -17.018 1.00 22.14 H new ATOM 135 N PHE A 9 11.467 -16.494 -12.004 1.00 62.23 N ATOM 136 CA PHE A 9 11.370 -17.428 -10.901 1.00 33.10 C ATOM 137 C PHE A 9 11.709 -18.841 -11.360 1.00 70.13 C ATOM 138 O PHE A 9 11.109 -19.365 -12.295 1.00 25.41 O ATOM 139 CB PHE A 9 9.968 -17.376 -10.271 1.00 2.33 C ATOM 140 CG PHE A 9 8.845 -17.664 -11.227 1.00 24.43 C ATOM 141 CD1 PHE A 9 8.382 -16.683 -12.090 1.00 20.24 C ATOM 142 CD2 PHE A 9 8.250 -18.915 -11.260 1.00 43.31 C ATOM 143 CE1 PHE A 9 7.353 -16.946 -12.968 1.00 42.11 C ATOM 144 CE2 PHE A 9 7.219 -19.183 -12.137 1.00 41.40 C ATOM 145 CZ PHE A 9 6.770 -18.197 -12.992 1.00 33.44 C ATOM 0 H PHE A 9 11.089 -16.839 -12.886 1.00 62.23 H new ATOM 0 HA PHE A 9 12.095 -17.138 -10.140 1.00 33.10 H new ATOM 0 HB2 PHE A 9 9.924 -18.094 -9.452 1.00 2.33 H new ATOM 0 HB3 PHE A 9 9.815 -16.388 -9.837 1.00 2.33 H new ATOM 0 HD1 PHE A 9 8.833 -15.702 -12.074 1.00 20.24 H new ATOM 0 HD2 PHE A 9 8.597 -19.689 -10.592 1.00 43.31 H new ATOM 0 HE1 PHE A 9 7.003 -16.174 -13.637 1.00 42.11 H new ATOM 0 HE2 PHE A 9 6.764 -20.162 -12.154 1.00 41.40 H new ATOM 0 HZ PHE A 9 5.963 -18.404 -13.679 1.00 33.44 H new ATOM 155 N ASN A 10 12.692 -19.443 -10.714 1.00 22.22 N ATOM 156 CA ASN A 10 13.061 -20.820 -11.001 1.00 34.24 C ATOM 157 C ASN A 10 11.981 -21.781 -10.504 1.00 23.15 C ATOM 158 O ASN A 10 12.043 -22.300 -9.383 1.00 12.53 O ATOM 159 CB ASN A 10 14.432 -21.163 -10.391 1.00 51.43 C ATOM 160 CG ASN A 10 14.641 -20.584 -8.999 1.00 3.35 C ATOM 161 OD1 ASN A 10 14.287 -21.339 -7.971 1.00 30.13 O flip ATOM 162 ND2 ASN A 10 15.126 -19.464 -8.851 1.00 23.32 N flip ATOM 0 H ASN A 10 13.251 -18.999 -9.985 1.00 22.22 H new ATOM 0 HA ASN A 10 13.143 -20.932 -12.082 1.00 34.24 H new ATOM 0 HB2 ASN A 10 14.539 -22.247 -10.345 1.00 51.43 H new ATOM 0 HB3 ASN A 10 15.217 -20.793 -11.051 1.00 51.43 H new ATOM 0 HD21 ASN A 10 15.387 -18.910 -9.666 1.00 23.32 H new ATOM 0 HD22 ASN A 10 15.267 -19.089 -7.913 1.00 23.32 H new ATOM 169 N ALA A 11 10.981 -22.003 -11.355 1.00 64.24 N ATOM 170 CA ALA A 11 9.847 -22.860 -11.030 1.00 44.41 C ATOM 171 C ALA A 11 10.293 -24.296 -10.788 1.00 14.20 C ATOM 172 O ALA A 11 9.593 -25.069 -10.134 1.00 41.40 O ATOM 173 CB ALA A 11 8.813 -22.803 -12.142 1.00 73.41 C ATOM 0 H ALA A 11 10.936 -21.593 -12.288 1.00 64.24 H new ATOM 0 HA ALA A 11 9.395 -22.492 -10.109 1.00 44.41 H new ATOM 0 HB1 ALA A 11 7.971 -23.447 -11.889 1.00 73.41 H new ATOM 0 HB2 ALA A 11 8.463 -21.778 -12.261 1.00 73.41 H new ATOM 0 HB3 ALA A 11 9.263 -23.144 -13.075 1.00 73.41 H new ATOM 179 N GLU A 12 11.472 -24.635 -11.302 1.00 75.20 N ATOM 180 CA GLU A 12 12.063 -25.949 -11.081 1.00 13.43 C ATOM 181 C GLU A 12 12.212 -26.216 -9.582 1.00 72.13 C ATOM 182 O GLU A 12 12.094 -27.352 -9.121 1.00 71.42 O ATOM 183 CB GLU A 12 13.433 -26.021 -11.761 1.00 10.22 C ATOM 184 CG GLU A 12 13.988 -27.430 -11.878 1.00 71.02 C ATOM 185 CD GLU A 12 13.165 -28.299 -12.804 1.00 21.22 C ATOM 186 OE1 GLU A 12 13.269 -28.124 -14.037 1.00 61.45 O ATOM 187 OE2 GLU A 12 12.419 -29.167 -12.310 1.00 32.43 O ATOM 0 H GLU A 12 12.039 -24.013 -11.878 1.00 75.20 H new ATOM 0 HA GLU A 12 11.408 -26.708 -11.510 1.00 13.43 H new ATOM 0 HB2 GLU A 12 13.356 -25.587 -12.758 1.00 10.22 H new ATOM 0 HB3 GLU A 12 14.139 -25.408 -11.200 1.00 10.22 H new ATOM 0 HG2 GLU A 12 15.014 -27.384 -12.243 1.00 71.02 H new ATOM 0 HG3 GLU A 12 14.022 -27.888 -10.889 1.00 71.02 H new ATOM 194 N LYS A 13 12.469 -25.154 -8.824 1.00 53.32 N ATOM 195 CA LYS A 13 12.611 -25.264 -7.378 1.00 24.21 C ATOM 196 C LYS A 13 11.353 -24.753 -6.681 1.00 15.42 C ATOM 197 O LYS A 13 11.097 -25.073 -5.519 1.00 55.34 O ATOM 198 CB LYS A 13 13.838 -24.481 -6.897 1.00 34.45 C ATOM 199 CG LYS A 13 15.119 -24.833 -7.642 1.00 30.40 C ATOM 200 CD LYS A 13 15.444 -26.317 -7.545 1.00 20.20 C ATOM 201 CE LYS A 13 15.823 -26.725 -6.131 1.00 71.21 C ATOM 202 NZ LYS A 13 17.105 -26.111 -5.695 1.00 63.55 N ATOM 0 H LYS A 13 12.583 -24.208 -9.188 1.00 53.32 H new ATOM 0 HA LYS A 13 12.749 -26.315 -7.125 1.00 24.21 H new ATOM 0 HB2 LYS A 13 13.644 -23.414 -7.009 1.00 34.45 H new ATOM 0 HB3 LYS A 13 13.984 -24.668 -5.833 1.00 34.45 H new ATOM 0 HG2 LYS A 13 15.018 -24.551 -8.690 1.00 30.40 H new ATOM 0 HG3 LYS A 13 15.947 -24.253 -7.234 1.00 30.40 H new ATOM 0 HD2 LYS A 13 14.582 -26.899 -7.872 1.00 20.20 H new ATOM 0 HD3 LYS A 13 16.264 -26.554 -8.223 1.00 20.20 H new ATOM 0 HE2 LYS A 13 15.029 -26.431 -5.444 1.00 71.21 H new ATOM 0 HE3 LYS A 13 15.905 -27.811 -6.077 1.00 71.21 H new ATOM 0 HZ1 LYS A 13 17.428 -26.567 -4.818 1.00 63.55 H new ATOM 0 HZ2 LYS A 13 17.822 -26.241 -6.437 1.00 63.55 H new ATOM 0 HZ3 LYS A 13 16.963 -25.095 -5.525 1.00 63.55 H new ATOM 216 N GLY A 14 10.573 -23.955 -7.404 1.00 55.53 N ATOM 217 CA GLY A 14 9.335 -23.428 -6.861 1.00 43.22 C ATOM 218 C GLY A 14 9.522 -22.069 -6.214 1.00 73.53 C ATOM 219 O GLY A 14 8.703 -21.643 -5.396 1.00 21.21 O ATOM 0 H GLY A 14 10.778 -23.663 -8.360 1.00 55.53 H new ATOM 0 HA2 GLY A 14 8.596 -23.350 -7.658 1.00 43.22 H new ATOM 0 HA3 GLY A 14 8.937 -24.127 -6.125 1.00 43.22 H new ATOM 223 N PHE A 15 10.593 -21.381 -6.594 1.00 41.04 N ATOM 224 CA PHE A 15 10.934 -20.094 -6.001 1.00 13.31 C ATOM 225 C PHE A 15 11.389 -19.140 -7.092 1.00 75.44 C ATOM 226 O PHE A 15 11.513 -19.542 -8.242 1.00 31.45 O ATOM 227 CB PHE A 15 12.051 -20.240 -4.957 1.00 35.43 C ATOM 228 CG PHE A 15 11.704 -21.132 -3.796 1.00 73.52 C ATOM 229 CD1 PHE A 15 10.894 -20.675 -2.769 1.00 70.40 C ATOM 230 CD2 PHE A 15 12.200 -22.424 -3.729 1.00 32.53 C ATOM 231 CE1 PHE A 15 10.581 -21.492 -1.700 1.00 1.21 C ATOM 232 CE2 PHE A 15 11.890 -23.244 -2.663 1.00 75.50 C ATOM 233 CZ PHE A 15 11.080 -22.778 -1.647 1.00 72.20 C ATOM 0 H PHE A 15 11.243 -21.696 -7.314 1.00 41.04 H new ATOM 0 HA PHE A 15 10.047 -19.702 -5.503 1.00 13.31 H new ATOM 0 HB2 PHE A 15 12.941 -20.633 -5.448 1.00 35.43 H new ATOM 0 HB3 PHE A 15 12.307 -19.251 -4.576 1.00 35.43 H new ATOM 0 HD1 PHE A 15 10.503 -19.669 -2.805 1.00 70.40 H new ATOM 0 HD2 PHE A 15 12.836 -22.793 -4.520 1.00 32.53 H new ATOM 0 HE1 PHE A 15 9.947 -21.125 -0.907 1.00 1.21 H new ATOM 0 HE2 PHE A 15 12.281 -24.250 -2.624 1.00 75.50 H new ATOM 0 HZ PHE A 15 10.837 -23.418 -0.812 1.00 72.20 H new ATOM 243 N GLY A 16 11.625 -17.888 -6.737 1.00 74.20 N ATOM 244 CA GLY A 16 12.154 -16.942 -7.697 1.00 24.13 C ATOM 245 C GLY A 16 12.227 -15.540 -7.147 1.00 43.24 C ATOM 246 O GLY A 16 12.084 -15.336 -5.942 1.00 22.12 O ATOM 0 H GLY A 16 11.461 -17.510 -5.804 1.00 74.20 H new ATOM 0 HA2 GLY A 16 13.150 -17.260 -8.005 1.00 24.13 H new ATOM 0 HA3 GLY A 16 11.528 -16.947 -8.589 1.00 24.13 H new ATOM 250 N PHE A 17 12.435 -14.571 -8.028 1.00 32.34 N ATOM 251 CA PHE A 17 12.577 -13.185 -7.613 1.00 31.21 C ATOM 252 C PHE A 17 11.590 -12.283 -8.343 1.00 5.04 C ATOM 253 O PHE A 17 11.402 -12.386 -9.560 1.00 45.34 O ATOM 254 CB PHE A 17 14.003 -12.685 -7.874 1.00 23.42 C ATOM 255 CG PHE A 17 15.067 -13.449 -7.137 1.00 3.43 C ATOM 256 CD1 PHE A 17 15.374 -13.142 -5.821 1.00 31.44 C ATOM 257 CD2 PHE A 17 15.764 -14.470 -7.764 1.00 74.00 C ATOM 258 CE1 PHE A 17 16.354 -13.842 -5.144 1.00 14.34 C ATOM 259 CE2 PHE A 17 16.745 -15.172 -7.092 1.00 32.44 C ATOM 260 CZ PHE A 17 17.041 -14.857 -5.781 1.00 51.22 C ATOM 0 H PHE A 17 12.509 -14.721 -9.034 1.00 32.34 H new ATOM 0 HA PHE A 17 12.366 -13.145 -6.544 1.00 31.21 H new ATOM 0 HB2 PHE A 17 14.206 -12.741 -8.943 1.00 23.42 H new ATOM 0 HB3 PHE A 17 14.065 -11.634 -7.592 1.00 23.42 H new ATOM 0 HD1 PHE A 17 14.842 -12.347 -5.319 1.00 31.44 H new ATOM 0 HD2 PHE A 17 15.537 -14.719 -8.790 1.00 74.00 H new ATOM 0 HE1 PHE A 17 16.583 -13.596 -4.118 1.00 14.34 H new ATOM 0 HE2 PHE A 17 17.280 -15.966 -7.591 1.00 32.44 H new ATOM 0 HZ PHE A 17 17.809 -15.404 -5.254 1.00 51.22 H new ATOM 270 N ILE A 18 10.960 -11.408 -7.585 1.00 34.50 N ATOM 271 CA ILE A 18 10.126 -10.358 -8.140 1.00 35.11 C ATOM 272 C ILE A 18 10.826 -9.019 -7.935 1.00 41.12 C ATOM 273 O ILE A 18 11.552 -8.845 -6.955 1.00 24.31 O ATOM 274 CB ILE A 18 8.725 -10.336 -7.479 1.00 23.00 C ATOM 275 CG1 ILE A 18 8.047 -11.699 -7.635 1.00 73.42 C ATOM 276 CG2 ILE A 18 7.851 -9.244 -8.083 1.00 2.11 C ATOM 277 CD1 ILE A 18 6.684 -11.784 -6.981 1.00 25.54 C ATOM 0 H ILE A 18 11.011 -11.404 -6.566 1.00 34.50 H new ATOM 0 HA ILE A 18 9.980 -10.548 -9.203 1.00 35.11 H new ATOM 0 HB ILE A 18 8.854 -10.120 -6.418 1.00 23.00 H new ATOM 0 HG12 ILE A 18 7.944 -11.924 -8.697 1.00 73.42 H new ATOM 0 HG13 ILE A 18 8.693 -12.466 -7.208 1.00 73.42 H new ATOM 0 HG21 ILE A 18 6.874 -9.252 -7.600 1.00 2.11 H new ATOM 0 HG22 ILE A 18 8.324 -8.274 -7.930 1.00 2.11 H new ATOM 0 HG23 ILE A 18 7.730 -9.424 -9.151 1.00 2.11 H new ATOM 0 HD11 ILE A 18 6.268 -12.780 -7.135 1.00 25.54 H new ATOM 0 HD12 ILE A 18 6.781 -11.592 -5.912 1.00 25.54 H new ATOM 0 HD13 ILE A 18 6.021 -11.041 -7.424 1.00 25.54 H new ATOM 289 N GLU A 19 10.626 -8.091 -8.855 1.00 21.52 N ATOM 290 CA GLU A 19 11.295 -6.804 -8.792 1.00 4.22 C ATOM 291 C GLU A 19 10.335 -5.764 -8.228 1.00 2.25 C ATOM 292 O GLU A 19 9.192 -5.662 -8.671 1.00 52.15 O ATOM 293 CB GLU A 19 11.781 -6.411 -10.188 1.00 43.11 C ATOM 294 CG GLU A 19 12.766 -5.258 -10.201 1.00 51.41 C ATOM 295 CD GLU A 19 13.455 -5.117 -11.541 1.00 72.42 C ATOM 296 OE1 GLU A 19 14.132 -6.076 -11.965 1.00 41.54 O ATOM 297 OE2 GLU A 19 13.332 -4.046 -12.173 1.00 73.44 O ATOM 0 H GLU A 19 10.004 -8.206 -9.656 1.00 21.52 H new ATOM 0 HA GLU A 19 12.162 -6.864 -8.135 1.00 4.22 H new ATOM 0 HB2 GLU A 19 12.247 -7.278 -10.656 1.00 43.11 H new ATOM 0 HB3 GLU A 19 10.919 -6.145 -10.799 1.00 43.11 H new ATOM 0 HG2 GLU A 19 12.243 -4.332 -9.963 1.00 51.41 H new ATOM 0 HG3 GLU A 19 13.514 -5.411 -9.423 1.00 51.41 H new ATOM 304 N ARG A 20 10.794 -5.005 -7.243 1.00 44.34 N ATOM 305 CA ARG A 20 9.925 -4.085 -6.518 1.00 60.42 C ATOM 306 C ARG A 20 9.801 -2.766 -7.267 1.00 54.33 C ATOM 307 O ARG A 20 10.522 -2.519 -8.233 1.00 24.32 O ATOM 308 CB ARG A 20 10.482 -3.822 -5.114 1.00 20.03 C ATOM 309 CG ARG A 20 10.804 -5.086 -4.334 1.00 21.31 C ATOM 310 CD ARG A 20 11.541 -4.777 -3.040 1.00 70.25 C ATOM 311 NE ARG A 20 10.723 -4.006 -2.105 1.00 32.13 N ATOM 312 CZ ARG A 20 11.201 -3.388 -1.026 1.00 62.13 C ATOM 313 NH1 ARG A 20 12.502 -3.414 -0.765 1.00 51.25 N ATOM 314 NH2 ARG A 20 10.372 -2.757 -0.203 1.00 44.13 N ATOM 0 H ARG A 20 11.764 -5.007 -6.926 1.00 44.34 H new ATOM 0 HA ARG A 20 8.939 -4.543 -6.435 1.00 60.42 H new ATOM 0 HB2 ARG A 20 11.386 -3.219 -5.199 1.00 20.03 H new ATOM 0 HB3 ARG A 20 9.758 -3.233 -4.551 1.00 20.03 H new ATOM 0 HG2 ARG A 20 9.881 -5.619 -4.108 1.00 21.31 H new ATOM 0 HG3 ARG A 20 11.412 -5.748 -4.950 1.00 21.31 H new ATOM 0 HD2 ARG A 20 11.847 -5.710 -2.567 1.00 70.25 H new ATOM 0 HD3 ARG A 20 12.451 -4.221 -3.267 1.00 70.25 H new ATOM 0 HE ARG A 20 9.722 -3.937 -2.291 1.00 32.13 H new ATOM 0 HH11 ARG A 20 13.138 -3.908 -1.391 1.00 51.25 H new ATOM 0 HH12 ARG A 20 12.866 -2.940 0.062 1.00 51.25 H new ATOM 0 HH21 ARG A 20 9.371 -2.746 -0.397 1.00 44.13 H new ATOM 0 HH22 ARG A 20 10.736 -2.283 0.624 1.00 44.13 H new ATOM 328 N GLU A 21 8.886 -1.921 -6.815 1.00 41.14 N ATOM 329 CA GLU A 21 8.740 -0.592 -7.382 1.00 23.15 C ATOM 330 C GLU A 21 9.930 0.278 -6.982 1.00 14.10 C ATOM 331 O GLU A 21 10.527 0.955 -7.814 1.00 14.31 O ATOM 332 CB GLU A 21 7.432 0.052 -6.908 1.00 72.34 C ATOM 333 CG GLU A 21 7.190 1.435 -7.490 1.00 24.42 C ATOM 334 CD GLU A 21 5.940 2.094 -6.948 1.00 12.23 C ATOM 335 OE1 GLU A 21 4.855 1.903 -7.539 1.00 21.04 O ATOM 336 OE2 GLU A 21 6.042 2.818 -5.933 1.00 3.01 O ATOM 0 H GLU A 21 8.235 -2.133 -6.059 1.00 41.14 H new ATOM 0 HA GLU A 21 8.710 -0.676 -8.468 1.00 23.15 H new ATOM 0 HB2 GLU A 21 6.599 -0.597 -7.177 1.00 72.34 H new ATOM 0 HB3 GLU A 21 7.444 0.121 -5.820 1.00 72.34 H new ATOM 0 HG2 GLU A 21 8.050 2.069 -7.276 1.00 24.42 H new ATOM 0 HG3 GLU A 21 7.113 1.358 -8.575 1.00 24.42 H new ATOM 343 N ASN A 22 10.277 0.238 -5.699 1.00 51.31 N ATOM 344 CA ASN A 22 11.363 1.059 -5.172 1.00 5.33 C ATOM 345 C ASN A 22 12.687 0.294 -5.172 1.00 72.41 C ATOM 346 O ASN A 22 13.759 0.894 -5.188 1.00 4.01 O ATOM 347 CB ASN A 22 11.018 1.518 -3.747 1.00 24.24 C ATOM 348 CG ASN A 22 12.038 2.481 -3.162 1.00 52.53 C ATOM 349 OD1 ASN A 22 11.928 3.698 -3.329 1.00 51.12 O ATOM 350 ND2 ASN A 22 13.022 1.948 -2.455 1.00 23.12 N ATOM 0 H ASN A 22 9.822 -0.354 -5.005 1.00 51.31 H new ATOM 0 HA ASN A 22 11.480 1.929 -5.818 1.00 5.33 H new ATOM 0 HB2 ASN A 22 10.039 1.997 -3.754 1.00 24.24 H new ATOM 0 HB3 ASN A 22 10.941 0.644 -3.100 1.00 24.24 H new ATOM 0 HD21 ASN A 22 13.725 2.549 -2.025 1.00 23.12 H new ATOM 0 HD22 ASN A 22 13.078 0.936 -2.340 1.00 23.12 H new ATOM 357 N GLY A 23 12.610 -1.032 -5.189 1.00 74.13 N ATOM 358 CA GLY A 23 13.814 -1.840 -5.093 1.00 72.54 C ATOM 359 C GLY A 23 13.734 -3.124 -5.892 1.00 53.42 C ATOM 360 O GLY A 23 13.056 -3.183 -6.919 1.00 14.21 O ATOM 0 H GLY A 23 11.741 -1.561 -5.267 1.00 74.13 H new ATOM 0 HA2 GLY A 23 14.665 -1.255 -5.441 1.00 72.54 H new ATOM 0 HA3 GLY A 23 14.000 -2.081 -4.046 1.00 72.54 H new ATOM 364 N ASP A 24 14.418 -4.155 -5.417 1.00 20.13 N ATOM 365 CA ASP A 24 14.467 -5.433 -6.116 1.00 1.01 C ATOM 366 C ASP A 24 14.518 -6.583 -5.103 1.00 32.23 C ATOM 367 O ASP A 24 14.446 -6.349 -3.895 1.00 41.01 O ATOM 368 CB ASP A 24 15.699 -5.461 -7.034 1.00 24.41 C ATOM 369 CG ASP A 24 15.619 -6.505 -8.134 1.00 65.01 C ATOM 370 OD1 ASP A 24 14.646 -7.281 -8.169 1.00 43.20 O ATOM 371 OD2 ASP A 24 16.535 -6.544 -8.985 1.00 51.44 O ATOM 0 H ASP A 24 14.949 -4.132 -4.547 1.00 20.13 H new ATOM 0 HA ASP A 24 13.570 -5.555 -6.723 1.00 1.01 H new ATOM 0 HB2 ASP A 24 15.825 -4.478 -7.487 1.00 24.41 H new ATOM 0 HB3 ASP A 24 16.587 -5.650 -6.430 1.00 24.41 H new ATOM 376 N ASP A 25 14.615 -7.809 -5.611 1.00 63.33 N ATOM 377 CA ASP A 25 14.779 -9.019 -4.796 1.00 51.44 C ATOM 378 C ASP A 25 13.586 -9.288 -3.886 1.00 61.34 C ATOM 379 O ASP A 25 13.564 -8.878 -2.726 1.00 74.45 O ATOM 380 CB ASP A 25 16.060 -8.971 -3.955 1.00 30.03 C ATOM 381 CG ASP A 25 17.318 -9.174 -4.773 1.00 64.33 C ATOM 382 OD1 ASP A 25 17.614 -10.330 -5.141 1.00 44.44 O ATOM 383 OD2 ASP A 25 18.031 -8.181 -5.028 1.00 20.30 O ATOM 0 H ASP A 25 14.582 -7.997 -6.613 1.00 63.33 H new ATOM 0 HA ASP A 25 14.850 -9.840 -5.510 1.00 51.44 H new ATOM 0 HB2 ASP A 25 16.117 -8.009 -3.446 1.00 30.03 H new ATOM 0 HB3 ASP A 25 16.009 -9.738 -3.182 1.00 30.03 H new ATOM 388 N VAL A 26 12.585 -9.956 -4.431 1.00 12.41 N ATOM 389 CA VAL A 26 11.497 -10.493 -3.630 1.00 61.13 C ATOM 390 C VAL A 26 11.383 -11.992 -3.865 1.00 65.53 C ATOM 391 O VAL A 26 11.099 -12.429 -4.979 1.00 75.42 O ATOM 392 CB VAL A 26 10.142 -9.829 -3.956 1.00 43.20 C ATOM 393 CG1 VAL A 26 9.028 -10.455 -3.133 1.00 21.14 C ATOM 394 CG2 VAL A 26 10.199 -8.331 -3.716 1.00 12.51 C ATOM 0 H VAL A 26 12.502 -10.141 -5.431 1.00 12.41 H new ATOM 0 HA VAL A 26 11.730 -10.282 -2.586 1.00 61.13 H new ATOM 0 HB VAL A 26 9.931 -9.997 -5.012 1.00 43.20 H new ATOM 0 HG11 VAL A 26 8.081 -9.974 -3.377 1.00 21.14 H new ATOM 0 HG12 VAL A 26 8.963 -11.519 -3.359 1.00 21.14 H new ATOM 0 HG13 VAL A 26 9.240 -10.322 -2.072 1.00 21.14 H new ATOM 0 HG21 VAL A 26 9.232 -7.887 -3.953 1.00 12.51 H new ATOM 0 HG22 VAL A 26 10.440 -8.139 -2.670 1.00 12.51 H new ATOM 0 HG23 VAL A 26 10.966 -7.890 -4.352 1.00 12.51 H new ATOM 404 N PHE A 27 11.616 -12.773 -2.823 1.00 45.42 N ATOM 405 CA PHE A 27 11.559 -14.223 -2.932 1.00 61.11 C ATOM 406 C PHE A 27 10.119 -14.693 -3.108 1.00 11.12 C ATOM 407 O PHE A 27 9.330 -14.694 -2.165 1.00 54.20 O ATOM 408 CB PHE A 27 12.180 -14.882 -1.698 1.00 31.15 C ATOM 409 CG PHE A 27 13.661 -14.667 -1.573 1.00 60.04 C ATOM 410 CD1 PHE A 27 14.163 -13.542 -0.938 1.00 25.11 C ATOM 411 CD2 PHE A 27 14.552 -15.595 -2.086 1.00 53.32 C ATOM 412 CE1 PHE A 27 15.526 -13.346 -0.819 1.00 71.10 C ATOM 413 CE2 PHE A 27 15.916 -15.406 -1.970 1.00 62.32 C ATOM 414 CZ PHE A 27 16.404 -14.280 -1.335 1.00 53.44 C ATOM 0 H PHE A 27 11.847 -12.428 -1.891 1.00 45.42 H new ATOM 0 HA PHE A 27 12.132 -14.519 -3.811 1.00 61.11 H new ATOM 0 HB2 PHE A 27 11.690 -14.493 -0.805 1.00 31.15 H new ATOM 0 HB3 PHE A 27 11.980 -15.953 -1.731 1.00 31.15 H new ATOM 0 HD1 PHE A 27 13.481 -12.810 -0.531 1.00 25.11 H new ATOM 0 HD2 PHE A 27 14.176 -16.477 -2.583 1.00 53.32 H new ATOM 0 HE1 PHE A 27 15.904 -12.464 -0.323 1.00 71.10 H new ATOM 0 HE2 PHE A 27 16.600 -16.137 -2.375 1.00 62.32 H new ATOM 0 HZ PHE A 27 17.470 -14.130 -1.242 1.00 53.44 H new ATOM 424 N VAL A 28 9.769 -15.072 -4.323 1.00 42.50 N ATOM 425 CA VAL A 28 8.432 -15.557 -4.601 1.00 11.13 C ATOM 426 C VAL A 28 8.408 -17.081 -4.526 1.00 62.23 C ATOM 427 O VAL A 28 9.391 -17.742 -4.858 1.00 3.01 O ATOM 428 CB VAL A 28 7.918 -15.077 -5.982 1.00 71.33 C ATOM 429 CG1 VAL A 28 8.751 -15.649 -7.119 1.00 45.13 C ATOM 430 CG2 VAL A 28 6.449 -15.427 -6.163 1.00 60.33 C ATOM 0 H VAL A 28 10.391 -15.053 -5.131 1.00 42.50 H new ATOM 0 HA VAL A 28 7.763 -15.145 -3.845 1.00 11.13 H new ATOM 0 HB VAL A 28 8.021 -13.992 -6.011 1.00 71.33 H new ATOM 0 HG11 VAL A 28 8.361 -15.291 -8.072 1.00 45.13 H new ATOM 0 HG12 VAL A 28 9.787 -15.329 -7.008 1.00 45.13 H new ATOM 0 HG13 VAL A 28 8.703 -16.738 -7.094 1.00 45.13 H new ATOM 0 HG21 VAL A 28 6.110 -15.080 -7.139 1.00 60.33 H new ATOM 0 HG22 VAL A 28 6.322 -16.508 -6.097 1.00 60.33 H new ATOM 0 HG23 VAL A 28 5.861 -14.944 -5.382 1.00 60.33 H new ATOM 440 N HIS A 29 7.300 -17.624 -4.046 1.00 42.13 N ATOM 441 CA HIS A 29 7.114 -19.065 -3.971 1.00 3.31 C ATOM 442 C HIS A 29 5.695 -19.416 -4.395 1.00 71.32 C ATOM 443 O HIS A 29 4.748 -18.725 -4.021 1.00 73.30 O ATOM 444 CB HIS A 29 7.429 -19.600 -2.560 1.00 22.34 C ATOM 445 CG HIS A 29 6.723 -18.891 -1.436 1.00 71.23 C ATOM 446 ND1 HIS A 29 5.647 -19.427 -0.761 1.00 33.30 N ATOM 447 CD2 HIS A 29 6.969 -17.694 -0.848 1.00 75.31 C ATOM 448 CE1 HIS A 29 5.266 -18.596 0.189 1.00 62.41 C ATOM 449 NE2 HIS A 29 6.049 -17.538 0.157 1.00 12.21 N ATOM 0 H HIS A 29 6.508 -17.082 -3.699 1.00 42.13 H new ATOM 0 HA HIS A 29 7.814 -19.547 -4.654 1.00 3.31 H new ATOM 0 HB2 HIS A 29 7.168 -20.658 -2.523 1.00 22.34 H new ATOM 0 HB3 HIS A 29 8.504 -19.531 -2.394 1.00 22.34 H new ATOM 0 HD1 HIS A 29 5.213 -20.327 -0.965 1.00 33.30 H new ATOM 0 HD2 HIS A 29 7.745 -16.994 -1.120 1.00 75.31 H new ATOM 0 HE1 HIS A 29 4.449 -18.756 0.877 1.00 62.41 H new ATOM 458 N PHE A 30 5.566 -20.494 -5.167 1.00 52.50 N ATOM 459 CA PHE A 30 4.306 -20.864 -5.830 1.00 45.14 C ATOM 460 C PHE A 30 3.112 -20.910 -4.872 1.00 72.44 C ATOM 461 O PHE A 30 1.985 -20.609 -5.260 1.00 1.13 O ATOM 462 CB PHE A 30 4.461 -22.222 -6.536 1.00 32.24 C ATOM 463 CG PHE A 30 4.744 -23.375 -5.608 1.00 33.10 C ATOM 464 CD1 PHE A 30 6.030 -23.616 -5.152 1.00 41.41 C ATOM 465 CD2 PHE A 30 3.722 -24.214 -5.192 1.00 64.51 C ATOM 466 CE1 PHE A 30 6.292 -24.672 -4.300 1.00 33.20 C ATOM 467 CE2 PHE A 30 3.978 -25.271 -4.340 1.00 23.21 C ATOM 468 CZ PHE A 30 5.264 -25.500 -3.893 1.00 1.22 C ATOM 0 H PHE A 30 6.332 -21.141 -5.354 1.00 52.50 H new ATOM 0 HA PHE A 30 4.096 -20.082 -6.560 1.00 45.14 H new ATOM 0 HB2 PHE A 30 3.549 -22.435 -7.093 1.00 32.24 H new ATOM 0 HB3 PHE A 30 5.269 -22.150 -7.264 1.00 32.24 H new ATOM 0 HD1 PHE A 30 6.837 -22.971 -5.466 1.00 41.41 H new ATOM 0 HD2 PHE A 30 2.714 -24.039 -5.538 1.00 64.51 H new ATOM 0 HE1 PHE A 30 7.299 -24.850 -3.953 1.00 33.20 H new ATOM 0 HE2 PHE A 30 3.173 -25.918 -4.024 1.00 23.21 H new ATOM 0 HZ PHE A 30 5.466 -26.325 -3.226 1.00 1.22 H new ATOM 478 N SER A 31 3.365 -21.264 -3.622 1.00 0.33 N ATOM 479 CA SER A 31 2.301 -21.428 -2.641 1.00 11.43 C ATOM 480 C SER A 31 1.669 -20.092 -2.238 1.00 51.51 C ATOM 481 O SER A 31 0.600 -20.062 -1.627 1.00 10.52 O ATOM 482 CB SER A 31 2.865 -22.141 -1.420 1.00 35.42 C ATOM 483 OG SER A 31 4.145 -21.623 -1.091 1.00 42.45 O ATOM 0 H SER A 31 4.302 -21.444 -3.261 1.00 0.33 H new ATOM 0 HA SER A 31 1.507 -22.023 -3.092 1.00 11.43 H new ATOM 0 HB2 SER A 31 2.188 -22.018 -0.575 1.00 35.42 H new ATOM 0 HB3 SER A 31 2.938 -23.210 -1.617 1.00 35.42 H new ATOM 0 HG SER A 31 4.245 -21.593 -0.117 1.00 42.45 H new ATOM 489 N ALA A 32 2.319 -18.991 -2.594 1.00 22.54 N ATOM 490 CA ALA A 32 1.820 -17.668 -2.241 1.00 22.44 C ATOM 491 C ALA A 32 0.907 -17.111 -3.328 1.00 20.02 C ATOM 492 O ALA A 32 0.278 -16.067 -3.151 1.00 53.41 O ATOM 493 CB ALA A 32 2.980 -16.719 -1.990 1.00 23.44 C ATOM 0 H ALA A 32 3.190 -18.988 -3.125 1.00 22.54 H new ATOM 0 HA ALA A 32 1.233 -17.763 -1.327 1.00 22.44 H new ATOM 0 HB1 ALA A 32 2.594 -15.734 -1.727 1.00 23.44 H new ATOM 0 HB2 ALA A 32 3.591 -17.100 -1.171 1.00 23.44 H new ATOM 0 HB3 ALA A 32 3.588 -16.642 -2.891 1.00 23.44 H new ATOM 499 N ILE A 33 0.833 -17.816 -4.447 1.00 64.14 N ATOM 500 CA ILE A 33 0.049 -17.361 -5.583 1.00 74.11 C ATOM 501 C ILE A 33 -1.380 -17.889 -5.496 1.00 4.24 C ATOM 502 O ILE A 33 -1.609 -19.060 -5.178 1.00 24.42 O ATOM 503 CB ILE A 33 0.688 -17.783 -6.938 1.00 3.03 C ATOM 504 CG1 ILE A 33 1.966 -16.980 -7.226 1.00 14.03 C ATOM 505 CG2 ILE A 33 -0.297 -17.611 -8.088 1.00 72.00 C ATOM 506 CD1 ILE A 33 3.150 -17.345 -6.358 1.00 41.15 C ATOM 0 H ILE A 33 1.308 -18.707 -4.592 1.00 64.14 H new ATOM 0 HA ILE A 33 0.033 -16.272 -5.546 1.00 74.11 H new ATOM 0 HB ILE A 33 0.950 -18.838 -6.855 1.00 3.03 H new ATOM 0 HG12 ILE A 33 2.241 -17.123 -8.271 1.00 14.03 H new ATOM 0 HG13 ILE A 33 1.750 -15.920 -7.095 1.00 14.03 H new ATOM 0 HG21 ILE A 33 0.177 -17.914 -9.022 1.00 72.00 H new ATOM 0 HG22 ILE A 33 -1.176 -18.231 -7.910 1.00 72.00 H new ATOM 0 HG23 ILE A 33 -0.598 -16.566 -8.156 1.00 72.00 H new ATOM 0 HD11 ILE A 33 4.006 -16.728 -6.632 1.00 41.15 H new ATOM 0 HD12 ILE A 33 2.900 -17.174 -5.311 1.00 41.15 H new ATOM 0 HD13 ILE A 33 3.399 -18.396 -6.505 1.00 41.15 H new ATOM 518 N GLN A 34 -2.336 -17.005 -5.747 1.00 24.24 N ATOM 519 CA GLN A 34 -3.740 -17.377 -5.791 1.00 42.25 C ATOM 520 C GLN A 34 -4.346 -16.908 -7.107 1.00 32.41 C ATOM 521 O GLN A 34 -3.867 -15.943 -7.707 1.00 42.43 O ATOM 522 CB GLN A 34 -4.497 -16.785 -4.590 1.00 3.02 C ATOM 523 CG GLN A 34 -4.425 -15.266 -4.478 1.00 11.35 C ATOM 524 CD GLN A 34 -5.472 -14.551 -5.315 1.00 22.21 C ATOM 525 OE1 GLN A 34 -6.574 -15.058 -5.527 1.00 30.30 O ATOM 526 NE2 GLN A 34 -5.130 -13.372 -5.805 1.00 12.45 N ATOM 0 H GLN A 34 -2.160 -16.016 -5.925 1.00 24.24 H new ATOM 0 HA GLN A 34 -3.827 -18.462 -5.730 1.00 42.25 H new ATOM 0 HB2 GLN A 34 -5.544 -17.082 -4.655 1.00 3.02 H new ATOM 0 HB3 GLN A 34 -4.098 -17.223 -3.675 1.00 3.02 H new ATOM 0 HG2 GLN A 34 -4.547 -14.980 -3.433 1.00 11.35 H new ATOM 0 HG3 GLN A 34 -3.434 -14.933 -4.786 1.00 11.35 H new ATOM 0 HE21 GLN A 34 -4.207 -12.986 -5.607 1.00 12.45 H new ATOM 0 HE22 GLN A 34 -5.789 -12.849 -6.381 1.00 12.45 H new ATOM 535 N GLY A 35 -5.374 -17.597 -7.572 1.00 45.04 N ATOM 536 CA GLY A 35 -6.004 -17.213 -8.814 1.00 53.15 C ATOM 537 C GLY A 35 -7.069 -18.194 -9.239 1.00 33.33 C ATOM 538 O GLY A 35 -7.508 -19.026 -8.446 1.00 40.15 O ATOM 0 H GLY A 35 -5.782 -18.412 -7.114 1.00 45.04 H new ATOM 0 HA2 GLY A 35 -6.447 -16.223 -8.704 1.00 53.15 H new ATOM 0 HA3 GLY A 35 -5.248 -17.139 -9.595 1.00 53.15 H new ATOM 542 N ASP A 36 -7.474 -18.107 -10.499 1.00 44.20 N ATOM 543 CA ASP A 36 -8.484 -19.007 -11.046 1.00 34.30 C ATOM 544 C ASP A 36 -7.839 -20.288 -11.553 1.00 53.32 C ATOM 545 O ASP A 36 -8.525 -21.229 -11.951 1.00 24.42 O ATOM 546 CB ASP A 36 -9.247 -18.329 -12.184 1.00 1.42 C ATOM 547 CG ASP A 36 -9.986 -17.093 -11.727 1.00 42.32 C ATOM 548 OD1 ASP A 36 -11.122 -17.230 -11.234 1.00 30.34 O ATOM 549 OD2 ASP A 36 -9.433 -15.981 -11.850 1.00 51.42 O ATOM 0 H ASP A 36 -7.118 -17.421 -11.164 1.00 44.20 H new ATOM 0 HA ASP A 36 -9.184 -19.255 -10.248 1.00 34.30 H new ATOM 0 HB2 ASP A 36 -8.548 -18.059 -12.976 1.00 1.42 H new ATOM 0 HB3 ASP A 36 -9.957 -19.036 -12.613 1.00 1.42 H new ATOM 554 N GLY A 37 -6.517 -20.313 -11.530 1.00 65.11 N ATOM 555 CA GLY A 37 -5.776 -21.457 -12.014 1.00 4.51 C ATOM 556 C GLY A 37 -4.328 -21.101 -12.237 1.00 40.41 C ATOM 557 O GLY A 37 -3.798 -21.257 -13.335 1.00 43.12 O ATOM 0 H GLY A 37 -5.937 -19.550 -11.180 1.00 65.11 H new ATOM 0 HA2 GLY A 37 -5.848 -22.273 -11.295 1.00 4.51 H new ATOM 0 HA3 GLY A 37 -6.215 -21.813 -12.946 1.00 4.51 H new ATOM 561 N PHE A 38 -3.689 -20.600 -11.191 1.00 53.40 N ATOM 562 CA PHE A 38 -2.335 -20.093 -11.309 1.00 53.05 C ATOM 563 C PHE A 38 -1.434 -20.651 -10.218 1.00 61.25 C ATOM 564 O PHE A 38 -1.679 -20.445 -9.029 1.00 73.44 O ATOM 565 CB PHE A 38 -2.324 -18.562 -11.248 1.00 33.31 C ATOM 566 CG PHE A 38 -3.058 -17.900 -12.382 1.00 50.14 C ATOM 567 CD1 PHE A 38 -2.425 -17.668 -13.593 1.00 71.32 C ATOM 568 CD2 PHE A 38 -4.380 -17.511 -12.237 1.00 51.24 C ATOM 569 CE1 PHE A 38 -3.096 -17.059 -14.636 1.00 2.12 C ATOM 570 CE2 PHE A 38 -5.055 -16.902 -13.277 1.00 31.01 C ATOM 571 CZ PHE A 38 -4.413 -16.676 -14.478 1.00 22.12 C ATOM 0 H PHE A 38 -4.087 -20.535 -10.254 1.00 53.40 H new ATOM 0 HA PHE A 38 -1.950 -20.419 -12.275 1.00 53.05 H new ATOM 0 HB2 PHE A 38 -2.769 -18.243 -10.305 1.00 33.31 H new ATOM 0 HB3 PHE A 38 -1.290 -18.216 -11.246 1.00 33.31 H new ATOM 0 HD1 PHE A 38 -1.395 -17.967 -13.723 1.00 71.32 H new ATOM 0 HD2 PHE A 38 -4.888 -17.686 -11.300 1.00 51.24 H new ATOM 0 HE1 PHE A 38 -2.591 -16.883 -15.574 1.00 2.12 H new ATOM 0 HE2 PHE A 38 -6.085 -16.603 -13.151 1.00 31.01 H new ATOM 0 HZ PHE A 38 -4.940 -16.201 -15.292 1.00 22.12 H new ATOM 581 N LYS A 39 -0.417 -21.386 -10.635 1.00 23.31 N ATOM 582 CA LYS A 39 0.678 -21.757 -9.749 1.00 72.30 C ATOM 583 C LYS A 39 1.969 -21.154 -10.281 1.00 52.03 C ATOM 584 O LYS A 39 3.049 -21.340 -9.721 1.00 33.52 O ATOM 585 CB LYS A 39 0.795 -23.288 -9.606 1.00 42.44 C ATOM 586 CG LYS A 39 0.798 -24.069 -10.922 1.00 24.54 C ATOM 587 CD LYS A 39 2.094 -23.902 -11.710 1.00 62.30 C ATOM 588 CE LYS A 39 3.291 -24.497 -10.981 1.00 30.31 C ATOM 589 NZ LYS A 39 3.165 -25.966 -10.804 1.00 4.51 N ATOM 0 H LYS A 39 -0.325 -21.740 -11.587 1.00 23.31 H new ATOM 0 HA LYS A 39 0.479 -21.363 -8.752 1.00 72.30 H new ATOM 0 HB2 LYS A 39 1.713 -23.517 -9.065 1.00 42.44 H new ATOM 0 HB3 LYS A 39 -0.033 -23.644 -8.993 1.00 42.44 H new ATOM 0 HG2 LYS A 39 0.641 -25.127 -10.711 1.00 24.54 H new ATOM 0 HG3 LYS A 39 -0.040 -23.739 -11.536 1.00 24.54 H new ATOM 0 HD2 LYS A 39 1.989 -24.380 -12.684 1.00 62.30 H new ATOM 0 HD3 LYS A 39 2.272 -22.842 -11.893 1.00 62.30 H new ATOM 0 HE2 LYS A 39 4.201 -24.277 -11.539 1.00 30.31 H new ATOM 0 HE3 LYS A 39 3.393 -24.022 -10.005 1.00 30.31 H new ATOM 0 HZ1 LYS A 39 4.077 -26.358 -10.492 1.00 4.51 H new ATOM 0 HZ2 LYS A 39 2.438 -26.168 -10.088 1.00 4.51 H new ATOM 0 HZ3 LYS A 39 2.892 -26.402 -11.708 1.00 4.51 H new ATOM 603 N SER A 40 1.824 -20.422 -11.376 1.00 45.52 N ATOM 604 CA SER A 40 2.944 -19.812 -12.058 1.00 12.22 C ATOM 605 C SER A 40 2.561 -18.405 -12.503 1.00 50.22 C ATOM 606 O SER A 40 1.405 -18.148 -12.852 1.00 44.22 O ATOM 607 CB SER A 40 3.340 -20.670 -13.262 1.00 31.12 C ATOM 608 OG SER A 40 4.512 -20.185 -13.886 1.00 25.24 O ATOM 0 H SER A 40 0.921 -20.237 -11.814 1.00 45.52 H new ATOM 0 HA SER A 40 3.797 -19.746 -11.383 1.00 12.22 H new ATOM 0 HB2 SER A 40 3.499 -21.699 -12.939 1.00 31.12 H new ATOM 0 HB3 SER A 40 2.523 -20.684 -13.983 1.00 31.12 H new ATOM 0 HG SER A 40 5.142 -19.874 -13.203 1.00 25.24 H new ATOM 614 N LEU A 41 3.525 -17.500 -12.493 1.00 24.54 N ATOM 615 CA LEU A 41 3.270 -16.109 -12.831 1.00 63.52 C ATOM 616 C LEU A 41 3.856 -15.769 -14.190 1.00 34.14 C ATOM 617 O LEU A 41 4.752 -16.452 -14.685 1.00 71.33 O ATOM 618 CB LEU A 41 3.857 -15.180 -11.765 1.00 13.13 C ATOM 619 CG LEU A 41 3.220 -15.296 -10.379 1.00 30.20 C ATOM 620 CD1 LEU A 41 3.909 -14.360 -9.398 1.00 31.52 C ATOM 621 CD2 LEU A 41 1.730 -14.993 -10.449 1.00 1.11 C ATOM 0 H LEU A 41 4.495 -17.704 -12.254 1.00 24.54 H new ATOM 0 HA LEU A 41 2.190 -15.965 -12.870 1.00 63.52 H new ATOM 0 HB2 LEU A 41 4.924 -15.384 -11.675 1.00 13.13 H new ATOM 0 HB3 LEU A 41 3.757 -14.150 -12.108 1.00 13.13 H new ATOM 0 HG LEU A 41 3.346 -16.320 -10.026 1.00 30.20 H new ATOM 0 HD11 LEU A 41 3.444 -14.455 -8.417 1.00 31.52 H new ATOM 0 HD12 LEU A 41 4.965 -14.621 -9.326 1.00 31.52 H new ATOM 0 HD13 LEU A 41 3.813 -13.332 -9.747 1.00 31.52 H new ATOM 0 HD21 LEU A 41 1.294 -15.080 -9.454 1.00 1.11 H new ATOM 0 HD22 LEU A 41 1.582 -13.980 -10.822 1.00 1.11 H new ATOM 0 HD23 LEU A 41 1.246 -15.702 -11.121 1.00 1.11 H new ATOM 633 N ASP A 42 3.338 -14.718 -14.798 1.00 11.52 N ATOM 634 CA ASP A 42 3.843 -14.269 -16.082 1.00 72.03 C ATOM 635 C ASP A 42 4.932 -13.226 -15.878 1.00 11.01 C ATOM 636 O ASP A 42 4.704 -12.181 -15.263 1.00 51.22 O ATOM 637 CB ASP A 42 2.707 -13.697 -16.936 1.00 61.24 C ATOM 638 CG ASP A 42 1.647 -14.732 -17.254 1.00 52.13 C ATOM 639 OD1 ASP A 42 1.781 -15.431 -18.279 1.00 54.00 O ATOM 640 OD2 ASP A 42 0.668 -14.852 -16.480 1.00 41.22 O ATOM 0 H ASP A 42 2.570 -14.161 -14.425 1.00 11.52 H new ATOM 0 HA ASP A 42 4.269 -15.123 -16.608 1.00 72.03 H new ATOM 0 HB2 ASP A 42 2.247 -12.860 -16.411 1.00 61.24 H new ATOM 0 HB3 ASP A 42 3.118 -13.304 -17.866 1.00 61.24 H new ATOM 645 N GLU A 43 6.114 -13.512 -16.393 1.00 61.21 N ATOM 646 CA GLU A 43 7.241 -12.608 -16.243 1.00 35.23 C ATOM 647 C GLU A 43 7.018 -11.346 -17.068 1.00 71.51 C ATOM 648 O GLU A 43 6.650 -11.410 -18.243 1.00 74.21 O ATOM 649 CB GLU A 43 8.548 -13.306 -16.633 1.00 11.21 C ATOM 650 CG GLU A 43 8.563 -13.854 -18.049 1.00 40.32 C ATOM 651 CD GLU A 43 9.842 -14.595 -18.366 1.00 42.10 C ATOM 652 OE1 GLU A 43 10.910 -13.950 -18.403 1.00 11.42 O ATOM 653 OE2 GLU A 43 9.783 -15.827 -18.563 1.00 61.52 O ATOM 0 H GLU A 43 6.319 -14.362 -16.918 1.00 61.21 H new ATOM 0 HA GLU A 43 7.322 -12.317 -15.196 1.00 35.23 H new ATOM 0 HB2 GLU A 43 9.371 -12.601 -16.520 1.00 11.21 H new ATOM 0 HB3 GLU A 43 8.731 -14.124 -15.937 1.00 11.21 H new ATOM 0 HG2 GLU A 43 7.714 -14.524 -18.185 1.00 40.32 H new ATOM 0 HG3 GLU A 43 8.437 -13.033 -18.755 1.00 40.32 H new ATOM 660 N GLY A 44 7.216 -10.201 -16.440 1.00 12.53 N ATOM 661 CA GLY A 44 6.970 -8.942 -17.108 1.00 65.33 C ATOM 662 C GLY A 44 5.662 -8.300 -16.682 1.00 31.10 C ATOM 663 O GLY A 44 5.401 -7.141 -17.011 1.00 24.42 O ATOM 0 H GLY A 44 7.543 -10.120 -15.477 1.00 12.53 H new ATOM 0 HA2 GLY A 44 7.792 -8.257 -16.898 1.00 65.33 H new ATOM 0 HA3 GLY A 44 6.957 -9.103 -18.186 1.00 65.33 H new ATOM 667 N GLN A 45 4.828 -9.041 -15.955 1.00 34.02 N ATOM 668 CA GLN A 45 3.573 -8.484 -15.470 1.00 11.12 C ATOM 669 C GLN A 45 3.781 -7.823 -14.114 1.00 14.54 C ATOM 670 O GLN A 45 4.723 -8.155 -13.386 1.00 50.14 O ATOM 671 CB GLN A 45 2.489 -9.564 -15.362 1.00 35.31 C ATOM 672 CG GLN A 45 2.561 -10.387 -14.084 1.00 72.30 C ATOM 673 CD GLN A 45 1.503 -11.469 -14.016 1.00 32.33 C ATOM 674 OE1 GLN A 45 1.817 -12.553 -13.324 1.00 32.34 O flip ATOM 675 NE2 GLN A 45 0.413 -11.332 -14.568 1.00 34.11 N flip ATOM 0 H GLN A 45 4.997 -10.012 -15.694 1.00 34.02 H new ATOM 0 HA GLN A 45 3.239 -7.736 -16.189 1.00 11.12 H new ATOM 0 HB2 GLN A 45 1.510 -9.089 -15.421 1.00 35.31 H new ATOM 0 HB3 GLN A 45 2.571 -10.233 -16.218 1.00 35.31 H new ATOM 0 HG2 GLN A 45 3.547 -10.846 -14.009 1.00 72.30 H new ATOM 0 HG3 GLN A 45 2.451 -9.725 -13.225 1.00 72.30 H new ATOM 0 HE21 GLN A 45 0.210 -10.481 -15.092 1.00 34.11 H new ATOM 0 HE22 GLN A 45 -0.288 -12.070 -14.502 1.00 34.11 H new ATOM 684 N ALA A 46 2.903 -6.892 -13.782 1.00 5.22 N ATOM 685 CA ALA A 46 2.947 -6.227 -12.495 1.00 13.21 C ATOM 686 C ALA A 46 1.939 -6.862 -11.551 1.00 21.22 C ATOM 687 O ALA A 46 0.776 -7.052 -11.909 1.00 70.30 O ATOM 688 CB ALA A 46 2.668 -4.741 -12.650 1.00 61.43 C ATOM 0 H ALA A 46 2.147 -6.579 -14.392 1.00 5.22 H new ATOM 0 HA ALA A 46 3.946 -6.342 -12.075 1.00 13.21 H new ATOM 0 HB1 ALA A 46 2.706 -4.260 -11.673 1.00 61.43 H new ATOM 0 HB2 ALA A 46 3.419 -4.296 -13.303 1.00 61.43 H new ATOM 0 HB3 ALA A 46 1.679 -4.600 -13.086 1.00 61.43 H new ATOM 694 N VAL A 47 2.387 -7.213 -10.360 1.00 51.53 N ATOM 695 CA VAL A 47 1.516 -7.823 -9.369 1.00 62.02 C ATOM 696 C VAL A 47 1.680 -7.151 -8.018 1.00 3.30 C ATOM 697 O VAL A 47 2.665 -6.453 -7.771 1.00 2.14 O ATOM 698 CB VAL A 47 1.774 -9.338 -9.207 1.00 61.12 C ATOM 699 CG1 VAL A 47 1.351 -10.099 -10.455 1.00 12.11 C ATOM 700 CG2 VAL A 47 3.239 -9.603 -8.889 1.00 74.13 C ATOM 0 H VAL A 47 3.352 -7.086 -10.053 1.00 51.53 H new ATOM 0 HA VAL A 47 0.498 -7.686 -9.734 1.00 62.02 H new ATOM 0 HB VAL A 47 1.171 -9.695 -8.372 1.00 61.12 H new ATOM 0 HG11 VAL A 47 1.543 -11.163 -10.315 1.00 12.11 H new ATOM 0 HG12 VAL A 47 0.287 -9.943 -10.633 1.00 12.11 H new ATOM 0 HG13 VAL A 47 1.919 -9.737 -11.312 1.00 12.11 H new ATOM 0 HG21 VAL A 47 3.399 -10.676 -8.779 1.00 74.13 H new ATOM 0 HG22 VAL A 47 3.862 -9.224 -9.700 1.00 74.13 H new ATOM 0 HG23 VAL A 47 3.507 -9.099 -7.960 1.00 74.13 H new ATOM 710 N THR A 48 0.707 -7.362 -7.156 1.00 73.55 N ATOM 711 CA THR A 48 0.739 -6.828 -5.812 1.00 53.44 C ATOM 712 C THR A 48 0.764 -7.989 -4.828 1.00 23.54 C ATOM 713 O THR A 48 0.242 -9.055 -5.129 1.00 61.45 O ATOM 714 CB THR A 48 -0.493 -5.940 -5.558 1.00 51.23 C ATOM 715 OG1 THR A 48 -0.709 -5.108 -6.705 1.00 22.11 O ATOM 716 CG2 THR A 48 -0.303 -5.069 -4.325 1.00 63.41 C ATOM 0 H THR A 48 -0.128 -7.908 -7.368 1.00 73.55 H new ATOM 0 HA THR A 48 1.630 -6.214 -5.682 1.00 53.44 H new ATOM 0 HB THR A 48 -1.356 -6.583 -5.385 1.00 51.23 H new ATOM 0 HG1 THR A 48 -1.634 -4.784 -6.705 1.00 22.11 H new ATOM 0 HG21 THR A 48 -1.190 -4.454 -4.174 1.00 63.41 H new ATOM 0 HG22 THR A 48 -0.147 -5.703 -3.452 1.00 63.41 H new ATOM 0 HG23 THR A 48 0.565 -4.425 -4.465 1.00 63.41 H new ATOM 724 N PHE A 49 1.402 -7.812 -3.686 1.00 52.30 N ATOM 725 CA PHE A 49 1.471 -8.875 -2.695 1.00 70.22 C ATOM 726 C PHE A 49 1.870 -8.331 -1.337 1.00 2.41 C ATOM 727 O PHE A 49 2.409 -7.226 -1.223 1.00 22.24 O ATOM 728 CB PHE A 49 2.449 -9.972 -3.141 1.00 14.24 C ATOM 729 CG PHE A 49 3.775 -9.455 -3.629 1.00 20.02 C ATOM 730 CD1 PHE A 49 4.815 -9.221 -2.745 1.00 41.23 C ATOM 731 CD2 PHE A 49 3.980 -9.207 -4.979 1.00 45.11 C ATOM 732 CE1 PHE A 49 6.031 -8.750 -3.197 1.00 42.44 C ATOM 733 CE2 PHE A 49 5.193 -8.735 -5.435 1.00 41.03 C ATOM 734 CZ PHE A 49 6.221 -8.506 -4.543 1.00 43.41 C ATOM 0 H PHE A 49 1.877 -6.949 -3.421 1.00 52.30 H new ATOM 0 HA PHE A 49 0.477 -9.313 -2.606 1.00 70.22 H new ATOM 0 HB2 PHE A 49 2.621 -10.651 -2.306 1.00 14.24 H new ATOM 0 HB3 PHE A 49 1.985 -10.556 -3.936 1.00 14.24 H new ATOM 0 HD1 PHE A 49 4.673 -9.409 -1.691 1.00 41.23 H new ATOM 0 HD2 PHE A 49 3.179 -9.386 -5.681 1.00 45.11 H new ATOM 0 HE1 PHE A 49 6.835 -8.572 -2.498 1.00 42.44 H new ATOM 0 HE2 PHE A 49 5.338 -8.545 -6.488 1.00 41.03 H new ATOM 0 HZ PHE A 49 7.172 -8.137 -4.897 1.00 43.41 H new ATOM 744 N ASP A 50 1.582 -9.101 -0.308 1.00 1.31 N ATOM 745 CA ASP A 50 1.953 -8.730 1.045 1.00 52.33 C ATOM 746 C ASP A 50 3.370 -9.228 1.312 1.00 51.14 C ATOM 747 O ASP A 50 3.786 -10.243 0.754 1.00 71.20 O ATOM 748 CB ASP A 50 0.955 -9.320 2.046 1.00 65.34 C ATOM 749 CG ASP A 50 1.017 -8.646 3.399 1.00 3.41 C ATOM 750 OD1 ASP A 50 0.644 -7.455 3.490 1.00 55.22 O ATOM 751 OD2 ASP A 50 1.426 -9.295 4.376 1.00 52.14 O ATOM 0 H ASP A 50 1.090 -9.992 -0.382 1.00 1.31 H new ATOM 0 HA ASP A 50 1.929 -7.646 1.161 1.00 52.33 H new ATOM 0 HB2 ASP A 50 -0.054 -9.227 1.644 1.00 65.34 H new ATOM 0 HB3 ASP A 50 1.154 -10.385 2.166 1.00 65.34 H new ATOM 756 N VAL A 51 4.126 -8.515 2.128 1.00 22.40 N ATOM 757 CA VAL A 51 5.535 -8.839 2.293 1.00 61.30 C ATOM 758 C VAL A 51 5.799 -9.585 3.598 1.00 75.30 C ATOM 759 O VAL A 51 5.337 -9.187 4.670 1.00 63.22 O ATOM 760 CB VAL A 51 6.431 -7.578 2.206 1.00 70.05 C ATOM 761 CG1 VAL A 51 6.135 -6.600 3.334 1.00 12.13 C ATOM 762 CG2 VAL A 51 7.904 -7.963 2.203 1.00 34.24 C ATOM 0 H VAL A 51 3.798 -7.722 2.678 1.00 22.40 H new ATOM 0 HA VAL A 51 5.797 -9.500 1.466 1.00 61.30 H new ATOM 0 HB VAL A 51 6.201 -7.077 1.266 1.00 70.05 H new ATOM 0 HG11 VAL A 51 6.783 -5.729 3.239 1.00 12.13 H new ATOM 0 HG12 VAL A 51 5.093 -6.285 3.279 1.00 12.13 H new ATOM 0 HG13 VAL A 51 6.317 -7.085 4.293 1.00 12.13 H new ATOM 0 HG21 VAL A 51 8.515 -7.063 2.141 1.00 34.24 H new ATOM 0 HG22 VAL A 51 8.141 -8.501 3.121 1.00 34.24 H new ATOM 0 HG23 VAL A 51 8.111 -8.602 1.344 1.00 34.24 H new ATOM 772 N GLU A 52 6.528 -10.683 3.485 1.00 25.24 N ATOM 773 CA GLU A 52 6.982 -11.432 4.642 1.00 4.51 C ATOM 774 C GLU A 52 8.459 -11.161 4.886 1.00 31.41 C ATOM 775 O GLU A 52 9.242 -11.070 3.937 1.00 55.54 O ATOM 776 CB GLU A 52 6.755 -12.929 4.437 1.00 65.14 C ATOM 777 CG GLU A 52 5.428 -13.430 4.973 1.00 20.51 C ATOM 778 CD GLU A 52 5.335 -13.292 6.478 1.00 5.51 C ATOM 779 OE1 GLU A 52 6.189 -13.870 7.187 1.00 63.33 O ATOM 780 OE2 GLU A 52 4.425 -12.592 6.963 1.00 13.05 O ATOM 0 H GLU A 52 6.820 -11.078 2.591 1.00 25.24 H new ATOM 0 HA GLU A 52 6.408 -11.110 5.511 1.00 4.51 H new ATOM 0 HB2 GLU A 52 6.813 -13.152 3.372 1.00 65.14 H new ATOM 0 HB3 GLU A 52 7.562 -13.478 4.922 1.00 65.14 H new ATOM 0 HG2 GLU A 52 4.615 -12.873 4.507 1.00 20.51 H new ATOM 0 HG3 GLU A 52 5.297 -14.476 4.696 1.00 20.51 H new ATOM 787 N GLU A 53 8.837 -11.029 6.148 1.00 41.25 N ATOM 788 CA GLU A 53 10.222 -10.756 6.498 1.00 34.43 C ATOM 789 C GLU A 53 11.082 -11.989 6.265 1.00 4.20 C ATOM 790 O GLU A 53 10.616 -13.120 6.413 1.00 11.03 O ATOM 791 CB GLU A 53 10.338 -10.320 7.956 1.00 51.11 C ATOM 792 CG GLU A 53 9.541 -9.073 8.283 1.00 53.45 C ATOM 793 CD GLU A 53 9.790 -8.585 9.691 1.00 63.44 C ATOM 794 OE1 GLU A 53 9.219 -9.166 10.638 1.00 62.32 O ATOM 795 OE2 GLU A 53 10.562 -7.619 9.859 1.00 60.03 O ATOM 0 H GLU A 53 8.206 -11.106 6.945 1.00 41.25 H new ATOM 0 HA GLU A 53 10.575 -9.946 5.860 1.00 34.43 H new ATOM 0 HB2 GLU A 53 10.002 -11.134 8.598 1.00 51.11 H new ATOM 0 HB3 GLU A 53 11.387 -10.142 8.191 1.00 51.11 H new ATOM 0 HG2 GLU A 53 9.799 -8.284 7.577 1.00 53.45 H new ATOM 0 HG3 GLU A 53 8.478 -9.280 8.155 1.00 53.45 H new ATOM 802 N GLY A 54 12.336 -11.767 5.908 1.00 23.23 N ATOM 803 CA GLY A 54 13.242 -12.866 5.669 1.00 0.12 C ATOM 804 C GLY A 54 14.560 -12.658 6.374 1.00 32.15 C ATOM 805 O GLY A 54 14.928 -11.525 6.683 1.00 14.14 O ATOM 0 H GLY A 54 12.743 -10.841 5.779 1.00 23.23 H new ATOM 0 HA2 GLY A 54 12.787 -13.795 6.012 1.00 0.12 H new ATOM 0 HA3 GLY A 54 13.414 -12.971 4.598 1.00 0.12 H new ATOM 809 N GLN A 55 15.272 -13.746 6.625 1.00 32.24 N ATOM 810 CA GLN A 55 16.564 -13.682 7.296 1.00 72.05 C ATOM 811 C GLN A 55 17.684 -13.431 6.290 1.00 62.04 C ATOM 812 O GLN A 55 18.863 -13.434 6.638 1.00 35.41 O ATOM 813 CB GLN A 55 16.809 -14.970 8.084 1.00 5.35 C ATOM 814 CG GLN A 55 16.675 -16.240 7.257 1.00 10.34 C ATOM 815 CD GLN A 55 16.561 -17.479 8.123 1.00 34.05 C ATOM 816 OE1 GLN A 55 16.034 -17.425 9.234 1.00 51.14 O ATOM 817 NE2 GLN A 55 17.039 -18.602 7.622 1.00 21.32 N ATOM 0 H GLN A 55 14.976 -14.689 6.373 1.00 32.24 H new ATOM 0 HA GLN A 55 16.555 -12.847 7.996 1.00 72.05 H new ATOM 0 HB2 GLN A 55 17.809 -14.934 8.516 1.00 5.35 H new ATOM 0 HB3 GLN A 55 16.105 -15.014 8.915 1.00 5.35 H new ATOM 0 HG2 GLN A 55 15.796 -16.164 6.618 1.00 10.34 H new ATOM 0 HG3 GLN A 55 17.539 -16.336 6.600 1.00 10.34 H new ATOM 0 HE21 GLN A 55 17.469 -18.606 6.697 1.00 21.32 H new ATOM 0 HE22 GLN A 55 16.979 -19.467 8.160 1.00 21.32 H new ATOM 826 N ARG A 56 17.290 -13.220 5.041 1.00 75.05 N ATOM 827 CA ARG A 56 18.213 -12.826 3.983 1.00 43.33 C ATOM 828 C ARG A 56 17.568 -11.741 3.137 1.00 63.42 C ATOM 829 O ARG A 56 18.138 -10.676 2.922 1.00 14.52 O ATOM 830 CB ARG A 56 18.596 -14.015 3.094 1.00 73.43 C ATOM 831 CG ARG A 56 19.452 -15.061 3.789 1.00 42.32 C ATOM 832 CD ARG A 56 19.904 -16.133 2.813 1.00 12.00 C ATOM 833 NE ARG A 56 20.716 -17.164 3.458 1.00 1.51 N ATOM 834 CZ ARG A 56 21.373 -18.118 2.796 1.00 73.34 C ATOM 835 NH1 ARG A 56 21.406 -18.113 1.465 1.00 1.12 N ATOM 836 NH2 ARG A 56 22.043 -19.045 3.469 1.00 43.35 N ATOM 0 H ARG A 56 16.323 -13.317 4.732 1.00 75.05 H new ATOM 0 HA ARG A 56 19.125 -12.451 4.447 1.00 43.33 H new ATOM 0 HB2 ARG A 56 17.685 -14.490 2.730 1.00 73.43 H new ATOM 0 HB3 ARG A 56 19.133 -13.644 2.221 1.00 73.43 H new ATOM 0 HG2 ARG A 56 20.323 -14.583 4.238 1.00 42.32 H new ATOM 0 HG3 ARG A 56 18.886 -15.519 4.600 1.00 42.32 H new ATOM 0 HD2 ARG A 56 19.030 -16.596 2.355 1.00 12.00 H new ATOM 0 HD3 ARG A 56 20.478 -15.671 2.010 1.00 12.00 H new ATOM 0 HE ARG A 56 20.784 -17.153 4.476 1.00 1.51 H new ATOM 0 HH11 ARG A 56 20.927 -17.377 0.946 1.00 1.12 H new ATOM 0 HH12 ARG A 56 21.910 -18.845 0.965 1.00 1.12 H new ATOM 0 HH21 ARG A 56 22.054 -19.027 4.489 1.00 43.35 H new ATOM 0 HH22 ARG A 56 22.547 -19.776 2.966 1.00 43.35 H new ATOM 850 N GLY A 57 16.361 -12.024 2.671 1.00 14.42 N ATOM 851 CA GLY A 57 15.605 -11.051 1.918 1.00 50.15 C ATOM 852 C GLY A 57 14.118 -11.254 2.107 1.00 5.30 C ATOM 853 O GLY A 57 13.702 -12.318 2.570 1.00 44.22 O ATOM 0 H GLY A 57 15.890 -12.919 2.804 1.00 14.42 H new ATOM 0 HA2 GLY A 57 15.881 -10.046 2.236 1.00 50.15 H new ATOM 0 HA3 GLY A 57 15.855 -11.131 0.860 1.00 50.15 H new ATOM 857 N PRO A 58 13.294 -10.252 1.776 1.00 21.14 N ATOM 858 CA PRO A 58 11.839 -10.347 1.918 1.00 2.04 C ATOM 859 C PRO A 58 11.216 -11.294 0.895 1.00 72.31 C ATOM 860 O PRO A 58 11.659 -11.367 -0.256 1.00 63.04 O ATOM 861 CB PRO A 58 11.364 -8.913 1.677 1.00 11.23 C ATOM 862 CG PRO A 58 12.422 -8.296 0.830 1.00 33.50 C ATOM 863 CD PRO A 58 13.718 -8.946 1.237 1.00 34.22 C ATOM 0 HA PRO A 58 11.550 -10.748 2.889 1.00 2.04 H new ATOM 0 HB2 PRO A 58 10.397 -8.896 1.175 1.00 11.23 H new ATOM 0 HB3 PRO A 58 11.245 -8.373 2.616 1.00 11.23 H new ATOM 0 HG2 PRO A 58 12.219 -8.461 -0.228 1.00 33.50 H new ATOM 0 HG3 PRO A 58 12.463 -7.217 0.982 1.00 33.50 H new ATOM 0 HD2 PRO A 58 14.393 -9.062 0.389 1.00 34.22 H new ATOM 0 HD3 PRO A 58 14.246 -8.355 1.986 1.00 34.22 H new ATOM 871 N GLN A 59 10.188 -12.021 1.309 1.00 41.35 N ATOM 872 CA GLN A 59 9.518 -12.945 0.413 1.00 3.01 C ATOM 873 C GLN A 59 8.081 -12.504 0.164 1.00 0.12 C ATOM 874 O GLN A 59 7.513 -11.725 0.935 1.00 14.23 O ATOM 875 CB GLN A 59 9.549 -14.374 0.966 1.00 0.10 C ATOM 876 CG GLN A 59 8.804 -14.554 2.277 1.00 62.22 C ATOM 877 CD GLN A 59 8.635 -16.014 2.651 1.00 31.42 C ATOM 878 OE1 GLN A 59 8.564 -16.882 1.782 1.00 23.01 O ATOM 879 NE2 GLN A 59 8.555 -16.300 3.942 1.00 63.34 N ATOM 0 H GLN A 59 9.804 -11.988 2.253 1.00 41.35 H new ATOM 0 HA GLN A 59 10.055 -12.938 -0.536 1.00 3.01 H new ATOM 0 HB2 GLN A 59 9.121 -15.048 0.223 1.00 0.10 H new ATOM 0 HB3 GLN A 59 10.587 -14.674 1.108 1.00 0.10 H new ATOM 0 HG2 GLN A 59 9.343 -14.038 3.072 1.00 62.22 H new ATOM 0 HG3 GLN A 59 7.823 -14.085 2.201 1.00 62.22 H new ATOM 0 HE21 GLN A 59 8.618 -15.554 4.635 1.00 63.34 H new ATOM 0 HE22 GLN A 59 8.430 -17.266 4.243 1.00 63.34 H new ATOM 888 N ALA A 60 7.504 -13.007 -0.914 1.00 43.23 N ATOM 889 CA ALA A 60 6.155 -12.639 -1.307 1.00 11.44 C ATOM 890 C ALA A 60 5.128 -13.577 -0.689 1.00 72.34 C ATOM 891 O ALA A 60 5.257 -14.799 -0.784 1.00 33.04 O ATOM 892 CB ALA A 60 6.029 -12.652 -2.822 1.00 21.22 C ATOM 0 H ALA A 60 7.954 -13.677 -1.537 1.00 43.23 H new ATOM 0 HA ALA A 60 5.959 -11.632 -0.940 1.00 11.44 H new ATOM 0 HB1 ALA A 60 5.014 -12.375 -3.105 1.00 21.22 H new ATOM 0 HB2 ALA A 60 6.733 -11.939 -3.252 1.00 21.22 H new ATOM 0 HB3 ALA A 60 6.250 -13.651 -3.197 1.00 21.22 H new ATOM 898 N ALA A 61 4.115 -13.001 -0.060 1.00 30.34 N ATOM 899 CA ALA A 61 3.029 -13.772 0.520 1.00 2.01 C ATOM 900 C ALA A 61 1.699 -13.110 0.194 1.00 55.43 C ATOM 901 O ALA A 61 1.578 -11.894 0.288 1.00 32.34 O ATOM 902 CB ALA A 61 3.208 -13.896 2.026 1.00 11.54 C ATOM 0 H ALA A 61 4.024 -11.992 0.062 1.00 30.34 H new ATOM 0 HA ALA A 61 3.039 -14.775 0.093 1.00 2.01 H new ATOM 0 HB1 ALA A 61 2.385 -14.477 2.444 1.00 11.54 H new ATOM 0 HB2 ALA A 61 4.152 -14.398 2.240 1.00 11.54 H new ATOM 0 HB3 ALA A 61 3.215 -12.903 2.475 1.00 11.54 H new ATOM 908 N ASN A 62 0.709 -13.912 -0.186 1.00 51.34 N ATOM 909 CA ASN A 62 -0.608 -13.400 -0.580 1.00 53.34 C ATOM 910 C ASN A 62 -0.477 -12.495 -1.797 1.00 65.22 C ATOM 911 O ASN A 62 -0.295 -11.280 -1.673 1.00 64.25 O ATOM 912 CB ASN A 62 -1.291 -12.627 0.561 1.00 21.23 C ATOM 913 CG ASN A 62 -1.359 -13.409 1.857 1.00 61.01 C ATOM 914 OD1 ASN A 62 -2.303 -14.165 2.097 1.00 25.31 O ATOM 915 ND2 ASN A 62 -0.370 -13.204 2.713 1.00 32.20 N ATOM 0 H ASN A 62 0.791 -14.928 -0.231 1.00 51.34 H new ATOM 0 HA ASN A 62 -1.230 -14.262 -0.823 1.00 53.34 H new ATOM 0 HB2 ASN A 62 -0.751 -11.696 0.734 1.00 21.23 H new ATOM 0 HB3 ASN A 62 -2.301 -12.357 0.254 1.00 21.23 H new ATOM 0 HD21 ASN A 62 -0.369 -13.681 3.615 1.00 32.20 H new ATOM 0 HD22 ASN A 62 0.391 -12.569 2.471 1.00 32.20 H new ATOM 922 N VAL A 63 -0.544 -13.091 -2.975 1.00 22.15 N ATOM 923 CA VAL A 63 -0.382 -12.339 -4.207 1.00 45.14 C ATOM 924 C VAL A 63 -1.729 -11.856 -4.739 1.00 53.34 C ATOM 925 O VAL A 63 -2.578 -12.652 -5.138 1.00 42.41 O ATOM 926 CB VAL A 63 0.340 -13.169 -5.293 1.00 21.04 C ATOM 927 CG1 VAL A 63 0.473 -12.375 -6.586 1.00 21.44 C ATOM 928 CG2 VAL A 63 1.709 -13.618 -4.802 1.00 74.33 C ATOM 0 H VAL A 63 -0.709 -14.089 -3.104 1.00 22.15 H new ATOM 0 HA VAL A 63 0.236 -11.473 -3.969 1.00 45.14 H new ATOM 0 HB VAL A 63 -0.263 -14.054 -5.497 1.00 21.04 H new ATOM 0 HG11 VAL A 63 0.984 -12.981 -7.334 1.00 21.44 H new ATOM 0 HG12 VAL A 63 -0.518 -12.107 -6.952 1.00 21.44 H new ATOM 0 HG13 VAL A 63 1.048 -11.468 -6.399 1.00 21.44 H new ATOM 0 HG21 VAL A 63 2.202 -14.201 -5.580 1.00 74.33 H new ATOM 0 HG22 VAL A 63 2.315 -12.744 -4.565 1.00 74.33 H new ATOM 0 HG23 VAL A 63 1.592 -14.231 -3.909 1.00 74.33 H new ATOM 938 N GLN A 64 -1.911 -10.546 -4.732 1.00 72.45 N ATOM 939 CA GLN A 64 -3.103 -9.920 -5.275 1.00 73.23 C ATOM 940 C GLN A 64 -2.848 -9.543 -6.732 1.00 61.20 C ATOM 941 O GLN A 64 -1.879 -8.844 -7.041 1.00 53.51 O ATOM 942 CB GLN A 64 -3.455 -8.677 -4.453 1.00 54.31 C ATOM 943 CG GLN A 64 -4.764 -8.022 -4.857 1.00 60.53 C ATOM 944 CD GLN A 64 -5.111 -6.820 -3.995 1.00 13.11 C ATOM 945 OE1 GLN A 64 -4.232 -6.110 -3.503 1.00 35.00 O ATOM 946 NE2 GLN A 64 -6.398 -6.589 -3.803 1.00 53.44 N ATOM 0 H GLN A 64 -1.234 -9.886 -4.349 1.00 72.45 H new ATOM 0 HA GLN A 64 -3.942 -10.614 -5.227 1.00 73.23 H new ATOM 0 HB2 GLN A 64 -3.508 -8.953 -3.400 1.00 54.31 H new ATOM 0 HB3 GLN A 64 -2.650 -7.949 -4.551 1.00 54.31 H new ATOM 0 HG2 GLN A 64 -4.702 -7.710 -5.900 1.00 60.53 H new ATOM 0 HG3 GLN A 64 -5.568 -8.755 -4.791 1.00 60.53 H new ATOM 0 HE21 GLN A 64 -7.095 -7.201 -4.228 1.00 53.44 H new ATOM 0 HE22 GLN A 64 -6.694 -5.799 -3.230 1.00 53.44 H new ATOM 955 N LYS A 65 -3.706 -10.011 -7.625 1.00 64.34 N ATOM 956 CA LYS A 65 -3.515 -9.778 -9.042 1.00 62.04 C ATOM 957 C LYS A 65 -3.743 -8.316 -9.397 1.00 35.25 C ATOM 958 O LYS A 65 -4.820 -7.766 -9.168 1.00 74.53 O ATOM 959 CB LYS A 65 -4.445 -10.668 -9.866 1.00 35.33 C ATOM 960 CG LYS A 65 -4.219 -10.555 -11.367 1.00 12.42 C ATOM 961 CD LYS A 65 -2.751 -10.725 -11.707 1.00 42.42 C ATOM 962 CE LYS A 65 -2.508 -10.710 -13.209 1.00 11.11 C ATOM 963 NZ LYS A 65 -3.025 -9.472 -13.857 1.00 33.42 N ATOM 0 H LYS A 65 -4.538 -10.553 -7.391 1.00 64.34 H new ATOM 0 HA LYS A 65 -2.482 -10.031 -9.281 1.00 62.04 H new ATOM 0 HB2 LYS A 65 -4.306 -11.706 -9.562 1.00 35.33 H new ATOM 0 HB3 LYS A 65 -5.479 -10.406 -9.641 1.00 35.33 H new ATOM 0 HG2 LYS A 65 -4.807 -11.313 -11.885 1.00 12.42 H new ATOM 0 HG3 LYS A 65 -4.568 -9.584 -11.719 1.00 12.42 H new ATOM 0 HD2 LYS A 65 -2.176 -9.926 -11.239 1.00 42.42 H new ATOM 0 HD3 LYS A 65 -2.389 -11.665 -11.291 1.00 42.42 H new ATOM 0 HE2 LYS A 65 -1.439 -10.798 -13.402 1.00 11.11 H new ATOM 0 HE3 LYS A 65 -2.986 -11.579 -13.660 1.00 11.11 H new ATOM 0 HZ1 LYS A 65 -2.583 -9.359 -14.792 1.00 33.42 H new ATOM 0 HZ2 LYS A 65 -4.057 -9.543 -13.968 1.00 33.42 H new ATOM 0 HZ3 LYS A 65 -2.797 -8.649 -13.264 1.00 33.42 H new ATOM 977 N ALA A 66 -2.712 -7.693 -9.940 1.00 1.24 N ATOM 978 CA ALA A 66 -2.817 -6.338 -10.440 1.00 42.22 C ATOM 979 C ALA A 66 -3.234 -6.377 -11.901 1.00 50.44 C ATOM 980 O ALA A 66 -4.232 -5.721 -12.254 1.00 51.40 O ATOM 981 CB ALA A 66 -1.503 -5.588 -10.268 1.00 70.14 C ATOM 982 OXT ALA A 66 -2.587 -7.109 -12.681 1.00 0.00 O ATOM 0 H ALA A 66 -1.787 -8.110 -10.045 1.00 1.24 H new ATOM 0 HA ALA A 66 -3.572 -5.802 -9.865 1.00 42.22 H new ATOM 0 HB1 ALA A 66 -1.610 -4.573 -10.652 1.00 70.14 H new ATOM 0 HB2 ALA A 66 -1.241 -5.550 -9.211 1.00 70.14 H new ATOM 0 HB3 ALA A 66 -0.716 -6.103 -10.818 1.00 70.14 H new TER 988 ALA A 66