USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 462 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= 0.0536 K(o=0.04,f=-0.56) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= -0.014 USER MOD Single : A 3 GLN : amide:sc= -0.486 K(o=-0.49,f=-1.5) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -139:sc= 2.45 (180deg=1.53) USER MOD Single : A 10 ASN :FLIP amide:sc= -2.65 F(o=-6.9!,f=-2.6) USER MOD Single : A 13 LYS NZ :NH3+ 149:sc= 0.295 (180deg=-0.239) USER MOD Single : A 22 ASN : amide:sc= -0.136 X(o=-0.14,f=0.31) USER MOD Single : A 34 GLN : amide:sc= -1.49! C(o=-1.5!,f=-3.7!) USER MOD Single : A 39 LYS NZ :NH3+ -165:sc= -0.0269 (180deg=-0.219) USER MOD Single : A 40 SER OG : rot 180:sc= -0.537 USER MOD Single : A 45 GLN :FLIP amide:sc= -1.17 F(o=-5.2!,f=-1.2) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN :FLIP amide:sc= -0.0267 F(o=-0.9,f=-0.027) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 ASN : amide:sc= -0.207 X(o=-0.21,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 65 LYS NZ :NH3+ -174:sc= 0.739 (180deg=0.516) USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 3.128 -3.480 0.099 1.00 65.14 N ATOM 21 CA GLU A 2 3.999 -3.045 -0.981 1.00 33.23 C ATOM 22 C GLU A 2 3.264 -3.147 -2.322 1.00 55.03 C ATOM 23 O GLU A 2 2.130 -3.630 -2.389 1.00 45.44 O ATOM 24 CB GLU A 2 5.245 -3.940 -1.002 1.00 34.54 C ATOM 25 CG GLU A 2 6.417 -3.376 -1.779 1.00 63.15 C ATOM 26 CD GLU A 2 7.205 -2.372 -0.974 1.00 71.44 C ATOM 27 OE1 GLU A 2 8.044 -2.799 -0.153 1.00 60.30 O ATOM 28 OE2 GLU A 2 6.989 -1.159 -1.153 1.00 61.50 O ATOM 0 HA GLU A 2 4.290 -2.007 -0.821 1.00 33.23 H new ATOM 0 HB2 GLU A 2 5.562 -4.123 0.025 1.00 34.54 H new ATOM 0 HB3 GLU A 2 4.975 -4.906 -1.429 1.00 34.54 H new ATOM 0 HG2 GLU A 2 7.074 -4.190 -2.084 1.00 63.15 H new ATOM 0 HG3 GLU A 2 6.052 -2.902 -2.690 1.00 63.15 H new ATOM 35 N GLN A 3 3.913 -2.689 -3.376 1.00 2.22 N ATOM 36 CA GLN A 3 3.415 -2.860 -4.729 1.00 51.32 C ATOM 37 C GLN A 3 4.617 -3.029 -5.651 1.00 2.32 C ATOM 38 O GLN A 3 5.646 -2.379 -5.447 1.00 31.11 O ATOM 39 CB GLN A 3 2.553 -1.654 -5.139 1.00 12.21 C ATOM 40 CG GLN A 3 1.702 -1.882 -6.385 1.00 2.35 C ATOM 41 CD GLN A 3 2.478 -1.744 -7.683 1.00 14.41 C ATOM 42 OE1 GLN A 3 3.428 -0.970 -7.776 1.00 43.40 O ATOM 43 NE2 GLN A 3 2.081 -2.499 -8.693 1.00 61.33 N ATOM 0 H GLN A 3 4.800 -2.188 -3.319 1.00 2.22 H new ATOM 0 HA GLN A 3 2.778 -3.742 -4.796 1.00 51.32 H new ATOM 0 HB2 GLN A 3 1.897 -1.393 -4.309 1.00 12.21 H new ATOM 0 HB3 GLN A 3 3.206 -0.798 -5.311 1.00 12.21 H new ATOM 0 HG2 GLN A 3 1.263 -2.879 -6.338 1.00 2.35 H new ATOM 0 HG3 GLN A 3 0.877 -1.170 -6.387 1.00 2.35 H new ATOM 0 HE21 GLN A 3 1.288 -3.130 -8.577 1.00 61.33 H new ATOM 0 HE22 GLN A 3 2.568 -2.451 -9.588 1.00 61.33 H new ATOM 52 N GLY A 4 4.518 -3.918 -6.630 1.00 71.10 N ATOM 53 CA GLY A 4 5.648 -4.143 -7.503 1.00 42.21 C ATOM 54 C GLY A 4 5.303 -4.947 -8.737 1.00 2.23 C ATOM 55 O GLY A 4 4.163 -4.944 -9.204 1.00 34.13 O ATOM 0 H GLY A 4 3.690 -4.478 -6.832 1.00 71.10 H new ATOM 0 HA2 GLY A 4 6.059 -3.181 -7.808 1.00 42.21 H new ATOM 0 HA3 GLY A 4 6.429 -4.661 -6.947 1.00 42.21 H new ATOM 59 N THR A 5 6.299 -5.633 -9.267 1.00 24.34 N ATOM 60 CA THR A 5 6.147 -6.407 -10.485 1.00 74.32 C ATOM 61 C THR A 5 6.954 -7.701 -10.392 1.00 65.10 C ATOM 62 O THR A 5 8.011 -7.734 -9.758 1.00 10.20 O ATOM 63 CB THR A 5 6.615 -5.574 -11.701 1.00 64.44 C ATOM 64 OG1 THR A 5 5.864 -4.350 -11.762 1.00 54.44 O ATOM 65 CG2 THR A 5 6.447 -6.333 -13.009 1.00 13.24 C ATOM 0 H THR A 5 7.236 -5.669 -8.865 1.00 24.34 H new ATOM 0 HA THR A 5 5.095 -6.660 -10.613 1.00 74.32 H new ATOM 0 HB THR A 5 7.676 -5.363 -11.570 1.00 64.44 H new ATOM 0 HG1 THR A 5 6.162 -3.821 -12.532 1.00 54.44 H new ATOM 0 HG21 THR A 5 6.788 -5.711 -13.837 1.00 13.24 H new ATOM 0 HG22 THR A 5 7.037 -7.249 -12.976 1.00 13.24 H new ATOM 0 HG23 THR A 5 5.396 -6.583 -13.152 1.00 13.24 H new ATOM 73 N VAL A 6 6.440 -8.766 -10.990 1.00 23.13 N ATOM 74 CA VAL A 6 7.151 -10.033 -11.025 1.00 11.15 C ATOM 75 C VAL A 6 8.307 -9.947 -12.014 1.00 3.23 C ATOM 76 O VAL A 6 8.091 -9.791 -13.216 1.00 31.33 O ATOM 77 CB VAL A 6 6.220 -11.203 -11.416 1.00 44.32 C ATOM 78 CG1 VAL A 6 6.974 -12.526 -11.396 1.00 14.01 C ATOM 79 CG2 VAL A 6 5.010 -11.260 -10.493 1.00 40.44 C ATOM 0 H VAL A 6 5.533 -8.777 -11.457 1.00 23.13 H new ATOM 0 HA VAL A 6 7.531 -10.229 -10.022 1.00 11.15 H new ATOM 0 HB VAL A 6 5.867 -11.029 -12.432 1.00 44.32 H new ATOM 0 HG11 VAL A 6 6.298 -13.334 -11.675 1.00 14.01 H new ATOM 0 HG12 VAL A 6 7.801 -12.484 -12.105 1.00 14.01 H new ATOM 0 HG13 VAL A 6 7.363 -12.708 -10.394 1.00 14.01 H new ATOM 0 HG21 VAL A 6 4.368 -12.091 -10.786 1.00 40.44 H new ATOM 0 HG22 VAL A 6 5.343 -11.404 -9.465 1.00 40.44 H new ATOM 0 HG23 VAL A 6 4.452 -10.327 -10.567 1.00 40.44 H new ATOM 89 N LYS A 7 9.525 -10.034 -11.500 1.00 63.41 N ATOM 90 CA LYS A 7 10.719 -9.907 -12.324 1.00 54.54 C ATOM 91 C LYS A 7 10.921 -11.169 -13.155 1.00 11.24 C ATOM 92 O LYS A 7 11.116 -11.105 -14.371 1.00 71.40 O ATOM 93 CB LYS A 7 11.951 -9.651 -11.444 1.00 22.13 C ATOM 94 CG LYS A 7 13.233 -9.414 -12.232 1.00 3.14 C ATOM 95 CD LYS A 7 14.457 -9.379 -11.327 1.00 61.22 C ATOM 96 CE LYS A 7 14.419 -8.217 -10.343 1.00 54.11 C ATOM 97 NZ LYS A 7 14.510 -6.897 -11.021 1.00 74.35 N ATOM 0 H LYS A 7 9.713 -10.193 -10.510 1.00 63.41 H new ATOM 0 HA LYS A 7 10.589 -9.059 -12.997 1.00 54.54 H new ATOM 0 HB2 LYS A 7 11.760 -8.785 -10.811 1.00 22.13 H new ATOM 0 HB3 LYS A 7 12.096 -10.504 -10.781 1.00 22.13 H new ATOM 0 HG2 LYS A 7 13.353 -10.202 -12.975 1.00 3.14 H new ATOM 0 HG3 LYS A 7 13.156 -8.472 -12.776 1.00 3.14 H new ATOM 0 HD2 LYS A 7 14.524 -10.317 -10.775 1.00 61.22 H new ATOM 0 HD3 LYS A 7 15.356 -9.304 -11.939 1.00 61.22 H new ATOM 0 HE2 LYS A 7 13.495 -8.263 -9.766 1.00 54.11 H new ATOM 0 HE3 LYS A 7 15.242 -8.317 -9.635 1.00 54.11 H new ATOM 0 HZ1 LYS A 7 15.134 -6.269 -10.475 1.00 74.35 H new ATOM 0 HZ2 LYS A 7 14.898 -7.024 -11.978 1.00 74.35 H new ATOM 0 HZ3 LYS A 7 13.562 -6.474 -11.085 1.00 74.35 H new ATOM 111 N TRP A 8 10.852 -12.318 -12.490 1.00 24.02 N ATOM 112 CA TRP A 8 11.046 -13.601 -13.152 1.00 14.13 C ATOM 113 C TRP A 8 10.587 -14.723 -12.225 1.00 1.13 C ATOM 114 O TRP A 8 10.281 -14.474 -11.061 1.00 15.13 O ATOM 115 CB TRP A 8 12.523 -13.782 -13.537 1.00 22.33 C ATOM 116 CG TRP A 8 12.762 -14.890 -14.516 1.00 32.41 C ATOM 117 CD1 TRP A 8 12.234 -14.999 -15.769 1.00 61.40 C ATOM 118 CD2 TRP A 8 13.594 -16.041 -14.330 1.00 4.45 C ATOM 119 NE1 TRP A 8 12.681 -16.148 -16.371 1.00 33.42 N ATOM 120 CE2 TRP A 8 13.518 -16.806 -15.508 1.00 55.25 C ATOM 121 CE3 TRP A 8 14.391 -16.499 -13.280 1.00 61.40 C ATOM 122 CZ2 TRP A 8 14.211 -18.003 -15.666 1.00 2.50 C ATOM 123 CZ3 TRP A 8 15.081 -17.685 -13.437 1.00 13.32 C ATOM 124 CH2 TRP A 8 14.988 -18.426 -14.622 1.00 1.12 C ATOM 0 H TRP A 8 10.663 -12.385 -11.490 1.00 24.02 H new ATOM 0 HA TRP A 8 10.453 -13.632 -14.066 1.00 14.13 H new ATOM 0 HB2 TRP A 8 12.895 -12.849 -13.961 1.00 22.33 H new ATOM 0 HB3 TRP A 8 13.103 -13.976 -12.635 1.00 22.33 H new ATOM 0 HD1 TRP A 8 11.562 -14.285 -16.221 1.00 61.40 H new ATOM 0 HE1 TRP A 8 12.431 -16.462 -17.309 1.00 33.42 H new ATOM 0 HE3 TRP A 8 14.467 -15.936 -12.361 1.00 61.40 H new ATOM 0 HZ2 TRP A 8 14.138 -18.576 -16.578 1.00 2.50 H new ATOM 0 HZ3 TRP A 8 15.703 -18.047 -12.632 1.00 13.32 H new ATOM 0 HH2 TRP A 8 15.540 -19.349 -14.714 1.00 1.12 H new ATOM 135 N PHE A 9 10.533 -15.943 -12.738 1.00 61.43 N ATOM 136 CA PHE A 9 10.074 -17.082 -11.954 1.00 20.22 C ATOM 137 C PHE A 9 10.918 -18.323 -12.249 1.00 41.50 C ATOM 138 O PHE A 9 10.755 -18.981 -13.271 1.00 13.11 O ATOM 139 CB PHE A 9 8.576 -17.347 -12.210 1.00 41.44 C ATOM 140 CG PHE A 9 8.198 -17.513 -13.664 1.00 1.31 C ATOM 141 CD1 PHE A 9 8.134 -16.417 -14.513 1.00 31.44 C ATOM 142 CD2 PHE A 9 7.896 -18.766 -14.175 1.00 54.23 C ATOM 143 CE1 PHE A 9 7.783 -16.569 -15.842 1.00 51.05 C ATOM 144 CE2 PHE A 9 7.544 -18.924 -15.503 1.00 32.43 C ATOM 145 CZ PHE A 9 7.487 -17.824 -16.337 1.00 30.20 C ATOM 0 H PHE A 9 10.802 -16.171 -13.695 1.00 61.43 H new ATOM 0 HA PHE A 9 10.197 -16.845 -10.897 1.00 20.22 H new ATOM 0 HB2 PHE A 9 8.284 -18.247 -11.669 1.00 41.44 H new ATOM 0 HB3 PHE A 9 7.999 -16.522 -11.792 1.00 41.44 H new ATOM 0 HD1 PHE A 9 8.361 -15.433 -14.131 1.00 31.44 H new ATOM 0 HD2 PHE A 9 7.936 -19.630 -13.528 1.00 54.23 H new ATOM 0 HE1 PHE A 9 7.740 -15.708 -16.492 1.00 51.05 H new ATOM 0 HE2 PHE A 9 7.314 -19.906 -15.888 1.00 32.43 H new ATOM 0 HZ PHE A 9 7.211 -17.945 -17.374 1.00 30.20 H new ATOM 155 N ASN A 10 11.840 -18.630 -11.355 1.00 22.41 N ATOM 156 CA ASN A 10 12.701 -19.789 -11.530 1.00 62.31 C ATOM 157 C ASN A 10 11.958 -21.079 -11.174 1.00 12.12 C ATOM 158 O ASN A 10 12.066 -21.605 -10.061 1.00 22.12 O ATOM 159 CB ASN A 10 14.001 -19.635 -10.723 1.00 61.44 C ATOM 160 CG ASN A 10 13.772 -19.273 -9.265 1.00 1.44 C ATOM 161 OD1 ASN A 10 13.872 -20.253 -8.383 1.00 24.32 O flip ATOM 162 ND2 ASN A 10 13.539 -18.114 -8.933 1.00 21.32 N flip ATOM 0 H ASN A 10 12.013 -18.096 -10.503 1.00 22.41 H new ATOM 0 HA ASN A 10 12.979 -19.854 -12.582 1.00 62.31 H new ATOM 0 HB2 ASN A 10 14.563 -20.568 -10.773 1.00 61.44 H new ATOM 0 HB3 ASN A 10 14.618 -18.866 -11.187 1.00 61.44 H new ATOM 0 HD21 ASN A 10 13.469 -17.385 -9.642 1.00 21.32 H new ATOM 0 HD22 ASN A 10 13.415 -17.881 -7.948 1.00 21.32 H new ATOM 169 N ALA A 11 11.192 -21.579 -12.140 1.00 53.14 N ATOM 170 CA ALA A 11 10.389 -22.784 -11.956 1.00 44.14 C ATOM 171 C ALA A 11 11.263 -24.004 -11.683 1.00 73.44 C ATOM 172 O ALA A 11 10.789 -25.011 -11.156 1.00 43.34 O ATOM 173 CB ALA A 11 9.509 -23.023 -13.174 1.00 44.55 C ATOM 0 H ALA A 11 11.111 -21.163 -13.068 1.00 53.14 H new ATOM 0 HA ALA A 11 9.753 -22.631 -11.084 1.00 44.14 H new ATOM 0 HB1 ALA A 11 8.916 -23.925 -13.023 1.00 44.55 H new ATOM 0 HB2 ALA A 11 8.844 -22.171 -13.315 1.00 44.55 H new ATOM 0 HB3 ALA A 11 10.136 -23.145 -14.057 1.00 44.55 H new ATOM 179 N GLU A 12 12.543 -23.893 -12.036 1.00 53.12 N ATOM 180 CA GLU A 12 13.533 -24.928 -11.744 1.00 52.21 C ATOM 181 C GLU A 12 13.544 -25.257 -10.253 1.00 15.13 C ATOM 182 O GLU A 12 13.634 -26.418 -9.855 1.00 2.32 O ATOM 183 CB GLU A 12 14.921 -24.437 -12.170 1.00 43.40 C ATOM 184 CG GLU A 12 16.061 -25.347 -11.737 1.00 44.34 C ATOM 185 CD GLU A 12 17.421 -24.706 -11.923 1.00 63.01 C ATOM 186 OE1 GLU A 12 17.791 -23.838 -11.104 1.00 43.15 O ATOM 187 OE2 GLU A 12 18.133 -25.082 -12.877 1.00 14.01 O ATOM 0 H GLU A 12 12.922 -23.086 -12.531 1.00 53.12 H new ATOM 0 HA GLU A 12 13.272 -25.830 -12.297 1.00 52.21 H new ATOM 0 HB2 GLU A 12 14.942 -24.337 -13.255 1.00 43.40 H new ATOM 0 HB3 GLU A 12 15.086 -23.443 -11.755 1.00 43.40 H new ATOM 0 HG2 GLU A 12 15.930 -25.614 -10.688 1.00 44.34 H new ATOM 0 HG3 GLU A 12 16.019 -26.274 -12.309 1.00 44.34 H new ATOM 194 N LYS A 13 13.444 -24.220 -9.437 1.00 35.35 N ATOM 195 CA LYS A 13 13.496 -24.377 -7.992 1.00 22.42 C ATOM 196 C LYS A 13 12.111 -24.195 -7.382 1.00 33.12 C ATOM 197 O LYS A 13 11.899 -24.473 -6.205 1.00 14.10 O ATOM 198 CB LYS A 13 14.475 -23.365 -7.396 1.00 65.54 C ATOM 199 CG LYS A 13 15.889 -23.503 -7.939 1.00 64.22 C ATOM 200 CD LYS A 13 16.564 -24.763 -7.426 1.00 52.42 C ATOM 201 CE LYS A 13 17.869 -25.043 -8.158 1.00 2.12 C ATOM 202 NZ LYS A 13 18.710 -23.825 -8.302 1.00 51.21 N ATOM 0 H LYS A 13 13.326 -23.257 -9.752 1.00 35.35 H new ATOM 0 HA LYS A 13 13.841 -25.385 -7.761 1.00 22.42 H new ATOM 0 HB2 LYS A 13 14.113 -22.357 -7.598 1.00 65.54 H new ATOM 0 HB3 LYS A 13 14.496 -23.485 -6.313 1.00 65.54 H new ATOM 0 HG2 LYS A 13 15.861 -23.522 -9.028 1.00 64.22 H new ATOM 0 HG3 LYS A 13 16.477 -22.631 -7.651 1.00 64.22 H new ATOM 0 HD2 LYS A 13 16.760 -24.661 -6.359 1.00 52.42 H new ATOM 0 HD3 LYS A 13 15.890 -25.611 -7.547 1.00 52.42 H new ATOM 0 HE2 LYS A 13 18.429 -25.806 -7.618 1.00 2.12 H new ATOM 0 HE3 LYS A 13 17.649 -25.448 -9.146 1.00 2.12 H new ATOM 0 HZ1 LYS A 13 19.715 -24.094 -8.299 1.00 51.21 H new ATOM 0 HZ2 LYS A 13 18.482 -23.350 -9.198 1.00 51.21 H new ATOM 0 HZ3 LYS A 13 18.523 -23.178 -7.510 1.00 51.21 H new ATOM 216 N GLY A 14 11.174 -23.722 -8.194 1.00 1.32 N ATOM 217 CA GLY A 14 9.824 -23.497 -7.719 1.00 21.44 C ATOM 218 C GLY A 14 9.700 -22.179 -6.986 1.00 43.41 C ATOM 219 O GLY A 14 8.973 -22.067 -5.995 1.00 73.43 O ATOM 0 H GLY A 14 11.326 -23.490 -9.175 1.00 1.32 H new ATOM 0 HA2 GLY A 14 9.135 -23.510 -8.563 1.00 21.44 H new ATOM 0 HA3 GLY A 14 9.531 -24.311 -7.056 1.00 21.44 H new ATOM 223 N PHE A 15 10.414 -21.179 -7.475 1.00 72.02 N ATOM 224 CA PHE A 15 10.419 -19.864 -6.857 1.00 11.30 C ATOM 225 C PHE A 15 10.364 -18.798 -7.932 1.00 14.34 C ATOM 226 O PHE A 15 10.220 -19.106 -9.113 1.00 65.34 O ATOM 227 CB PHE A 15 11.676 -19.653 -5.999 1.00 60.41 C ATOM 228 CG PHE A 15 11.694 -20.425 -4.709 1.00 64.33 C ATOM 229 CD1 PHE A 15 11.139 -19.888 -3.559 1.00 62.25 C ATOM 230 CD2 PHE A 15 12.280 -21.679 -4.642 1.00 73.04 C ATOM 231 CE1 PHE A 15 11.164 -20.588 -2.368 1.00 44.30 C ATOM 232 CE2 PHE A 15 12.306 -22.386 -3.455 1.00 44.31 C ATOM 233 CZ PHE A 15 11.749 -21.839 -2.315 1.00 61.22 C ATOM 0 H PHE A 15 11.002 -21.254 -8.305 1.00 72.02 H new ATOM 0 HA PHE A 15 9.545 -19.792 -6.210 1.00 11.30 H new ATOM 0 HB2 PHE A 15 12.551 -19.933 -6.586 1.00 60.41 H new ATOM 0 HB3 PHE A 15 11.770 -18.591 -5.772 1.00 60.41 H new ATOM 0 HD1 PHE A 15 10.681 -18.910 -3.594 1.00 62.25 H new ATOM 0 HD2 PHE A 15 12.722 -22.109 -5.529 1.00 73.04 H new ATOM 0 HE1 PHE A 15 10.727 -20.158 -1.479 1.00 44.30 H new ATOM 0 HE2 PHE A 15 12.761 -23.365 -3.418 1.00 44.31 H new ATOM 0 HZ PHE A 15 11.771 -22.388 -1.385 1.00 61.22 H new ATOM 243 N GLY A 16 10.467 -17.553 -7.516 1.00 52.21 N ATOM 244 CA GLY A 16 10.559 -16.462 -8.453 1.00 54.32 C ATOM 245 C GLY A 16 11.077 -15.216 -7.781 1.00 33.34 C ATOM 246 O GLY A 16 11.248 -15.194 -6.561 1.00 64.22 O ATOM 0 H GLY A 16 10.489 -17.275 -6.535 1.00 52.21 H new ATOM 0 HA2 GLY A 16 11.220 -16.738 -9.275 1.00 54.32 H new ATOM 0 HA3 GLY A 16 9.578 -16.265 -8.885 1.00 54.32 H new ATOM 250 N PHE A 17 11.315 -14.177 -8.561 1.00 31.02 N ATOM 251 CA PHE A 17 11.791 -12.921 -8.014 1.00 52.31 C ATOM 252 C PHE A 17 10.775 -11.819 -8.275 1.00 31.42 C ATOM 253 O PHE A 17 10.267 -11.681 -9.392 1.00 54.11 O ATOM 254 CB PHE A 17 13.139 -12.540 -8.632 1.00 60.33 C ATOM 255 CG PHE A 17 14.193 -13.600 -8.496 1.00 44.43 C ATOM 256 CD1 PHE A 17 14.867 -13.781 -7.299 1.00 62.04 C ATOM 257 CD2 PHE A 17 14.510 -14.415 -9.571 1.00 40.22 C ATOM 258 CE1 PHE A 17 15.839 -14.757 -7.178 1.00 55.52 C ATOM 259 CE2 PHE A 17 15.479 -15.390 -9.456 1.00 60.12 C ATOM 260 CZ PHE A 17 16.144 -15.562 -8.258 1.00 41.34 C ATOM 0 H PHE A 17 11.187 -14.179 -9.573 1.00 31.02 H new ATOM 0 HA PHE A 17 11.922 -13.042 -6.939 1.00 52.31 H new ATOM 0 HB2 PHE A 17 12.993 -12.320 -9.690 1.00 60.33 H new ATOM 0 HB3 PHE A 17 13.497 -11.624 -8.162 1.00 60.33 H new ATOM 0 HD1 PHE A 17 14.631 -13.154 -6.452 1.00 62.04 H new ATOM 0 HD2 PHE A 17 13.992 -14.285 -10.510 1.00 40.22 H new ATOM 0 HE1 PHE A 17 16.359 -14.890 -6.241 1.00 55.52 H new ATOM 0 HE2 PHE A 17 15.717 -16.018 -10.302 1.00 60.12 H new ATOM 0 HZ PHE A 17 16.902 -16.326 -8.166 1.00 41.34 H new ATOM 270 N ILE A 18 10.491 -11.039 -7.245 1.00 30.44 N ATOM 271 CA ILE A 18 9.597 -9.900 -7.358 1.00 55.42 C ATOM 272 C ILE A 18 10.364 -8.621 -7.067 1.00 32.53 C ATOM 273 O ILE A 18 11.192 -8.580 -6.152 1.00 32.03 O ATOM 274 CB ILE A 18 8.397 -10.015 -6.389 1.00 74.51 C ATOM 275 CG1 ILE A 18 7.535 -11.227 -6.751 1.00 65.30 C ATOM 276 CG2 ILE A 18 7.558 -8.741 -6.408 1.00 52.33 C ATOM 277 CD1 ILE A 18 6.340 -11.416 -5.840 1.00 55.24 C ATOM 0 H ILE A 18 10.873 -11.178 -6.309 1.00 30.44 H new ATOM 0 HA ILE A 18 9.206 -9.881 -8.375 1.00 55.42 H new ATOM 0 HB ILE A 18 8.786 -10.151 -5.380 1.00 74.51 H new ATOM 0 HG12 ILE A 18 7.185 -11.120 -7.778 1.00 65.30 H new ATOM 0 HG13 ILE A 18 8.153 -12.125 -6.717 1.00 65.30 H new ATOM 0 HG21 ILE A 18 6.720 -8.847 -5.719 1.00 52.33 H new ATOM 0 HG22 ILE A 18 8.174 -7.895 -6.103 1.00 52.33 H new ATOM 0 HG23 ILE A 18 7.179 -8.570 -7.416 1.00 52.33 H new ATOM 0 HD11 ILE A 18 5.776 -12.293 -6.157 1.00 55.24 H new ATOM 0 HD12 ILE A 18 6.683 -11.556 -4.815 1.00 55.24 H new ATOM 0 HD13 ILE A 18 5.700 -10.535 -5.892 1.00 55.24 H new ATOM 289 N GLU A 19 10.107 -7.587 -7.852 1.00 20.20 N ATOM 290 CA GLU A 19 10.774 -6.318 -7.664 1.00 44.42 C ATOM 291 C GLU A 19 9.811 -5.273 -7.114 1.00 13.24 C ATOM 292 O GLU A 19 8.738 -5.033 -7.671 1.00 51.30 O ATOM 293 CB GLU A 19 11.421 -5.847 -8.969 1.00 12.54 C ATOM 294 CG GLU A 19 10.512 -5.871 -10.182 1.00 64.41 C ATOM 295 CD GLU A 19 11.245 -5.439 -11.429 1.00 23.34 C ATOM 296 OE1 GLU A 19 12.072 -6.223 -11.935 1.00 24.01 O ATOM 297 OE2 GLU A 19 11.030 -4.298 -11.888 1.00 62.51 O ATOM 0 H GLU A 19 9.441 -7.606 -8.624 1.00 20.20 H new ATOM 0 HA GLU A 19 11.567 -6.455 -6.929 1.00 44.42 H new ATOM 0 HB2 GLU A 19 11.787 -4.830 -8.829 1.00 12.54 H new ATOM 0 HB3 GLU A 19 12.290 -6.473 -9.173 1.00 12.54 H new ATOM 0 HG2 GLU A 19 10.115 -6.877 -10.321 1.00 64.41 H new ATOM 0 HG3 GLU A 19 9.660 -5.213 -10.013 1.00 64.41 H new ATOM 304 N ARG A 20 10.194 -4.678 -5.997 1.00 63.13 N ATOM 305 CA ARG A 20 9.382 -3.669 -5.339 1.00 40.31 C ATOM 306 C ARG A 20 9.936 -2.282 -5.623 1.00 34.31 C ATOM 307 O ARG A 20 11.051 -2.141 -6.123 1.00 61.14 O ATOM 308 CB ARG A 20 9.381 -3.892 -3.827 1.00 71.21 C ATOM 309 CG ARG A 20 8.888 -5.262 -3.392 1.00 23.42 C ATOM 310 CD ARG A 20 9.118 -5.476 -1.904 1.00 24.31 C ATOM 311 NE ARG A 20 10.542 -5.560 -1.575 1.00 42.30 N ATOM 312 CZ ARG A 20 11.136 -4.846 -0.617 1.00 34.53 C ATOM 313 NH1 ARG A 20 10.462 -3.927 0.061 1.00 45.14 N ATOM 314 NH2 ARG A 20 12.420 -5.036 -0.348 1.00 43.41 N ATOM 0 H ARG A 20 11.074 -4.880 -5.522 1.00 63.13 H new ATOM 0 HA ARG A 20 8.365 -3.748 -5.724 1.00 40.31 H new ATOM 0 HB2 ARG A 20 10.394 -3.748 -3.451 1.00 71.21 H new ATOM 0 HB3 ARG A 20 8.756 -3.130 -3.361 1.00 71.21 H new ATOM 0 HG2 ARG A 20 7.826 -5.359 -3.617 1.00 23.42 H new ATOM 0 HG3 ARG A 20 9.406 -6.036 -3.959 1.00 23.42 H new ATOM 0 HD2 ARG A 20 8.665 -4.657 -1.346 1.00 24.31 H new ATOM 0 HD3 ARG A 20 8.618 -6.392 -1.588 1.00 24.31 H new ATOM 0 HE ARG A 20 11.118 -6.207 -2.114 1.00 42.30 H new ATOM 0 HH11 ARG A 20 9.478 -3.759 -0.147 1.00 45.14 H new ATOM 0 HH12 ARG A 20 10.928 -3.388 0.791 1.00 45.14 H new ATOM 0 HH21 ARG A 20 12.954 -5.728 -0.873 1.00 43.41 H new ATOM 0 HH22 ARG A 20 12.874 -4.490 0.384 1.00 43.41 H new ATOM 328 N GLU A 21 9.164 -1.263 -5.281 1.00 53.13 N ATOM 329 CA GLU A 21 9.639 0.112 -5.353 1.00 45.41 C ATOM 330 C GLU A 21 10.557 0.404 -4.169 1.00 53.41 C ATOM 331 O GLU A 21 11.240 1.423 -4.122 1.00 43.42 O ATOM 332 CB GLU A 21 8.460 1.082 -5.353 1.00 70.30 C ATOM 333 CG GLU A 21 7.509 0.877 -6.519 1.00 42.23 C ATOM 334 CD GLU A 21 8.216 0.958 -7.854 1.00 55.42 C ATOM 335 OE1 GLU A 21 8.635 2.067 -8.242 1.00 62.24 O ATOM 336 OE2 GLU A 21 8.368 -0.089 -8.517 1.00 71.30 O ATOM 0 H GLU A 21 8.204 -1.361 -4.950 1.00 53.13 H new ATOM 0 HA GLU A 21 10.197 0.244 -6.280 1.00 45.41 H new ATOM 0 HB2 GLU A 21 7.908 0.971 -4.420 1.00 70.30 H new ATOM 0 HB3 GLU A 21 8.840 2.103 -5.379 1.00 70.30 H new ATOM 0 HG2 GLU A 21 7.025 -0.095 -6.424 1.00 42.23 H new ATOM 0 HG3 GLU A 21 6.722 1.630 -6.480 1.00 42.23 H new ATOM 343 N ASN A 22 10.559 -0.521 -3.218 1.00 42.03 N ATOM 344 CA ASN A 22 11.359 -0.401 -2.006 1.00 44.24 C ATOM 345 C ASN A 22 12.484 -1.443 -2.026 1.00 44.32 C ATOM 346 O ASN A 22 13.057 -1.790 -0.996 1.00 14.41 O ATOM 347 CB ASN A 22 10.445 -0.606 -0.788 1.00 2.41 C ATOM 348 CG ASN A 22 10.976 -0.002 0.500 1.00 30.53 C ATOM 349 OD1 ASN A 22 12.181 0.074 0.730 1.00 54.03 O ATOM 350 ND2 ASN A 22 10.064 0.432 1.357 1.00 75.43 N ATOM 0 H ASN A 22 10.005 -1.376 -3.265 1.00 42.03 H new ATOM 0 HA ASN A 22 11.812 0.589 -1.948 1.00 44.24 H new ATOM 0 HB2 ASN A 22 9.469 -0.172 -1.004 1.00 2.41 H new ATOM 0 HB3 ASN A 22 10.293 -1.675 -0.639 1.00 2.41 H new ATOM 0 HD21 ASN A 22 10.353 0.846 2.243 1.00 75.43 H new ATOM 0 HD22 ASN A 22 9.073 0.352 1.131 1.00 75.43 H new ATOM 357 N GLY A 23 12.789 -1.947 -3.217 1.00 41.41 N ATOM 358 CA GLY A 23 13.815 -2.964 -3.357 1.00 52.41 C ATOM 359 C GLY A 23 13.399 -4.058 -4.318 1.00 34.12 C ATOM 360 O GLY A 23 12.413 -4.759 -4.080 1.00 21.42 O ATOM 0 H GLY A 23 12.342 -1.668 -4.091 1.00 41.41 H new ATOM 0 HA2 GLY A 23 14.738 -2.503 -3.710 1.00 52.41 H new ATOM 0 HA3 GLY A 23 14.029 -3.400 -2.381 1.00 52.41 H new ATOM 364 N ASP A 24 14.142 -4.216 -5.405 1.00 32.13 N ATOM 365 CA ASP A 24 13.765 -5.166 -6.447 1.00 64.23 C ATOM 366 C ASP A 24 14.364 -6.557 -6.185 1.00 32.14 C ATOM 367 O ASP A 24 15.027 -7.145 -7.038 1.00 72.05 O ATOM 368 CB ASP A 24 14.176 -4.622 -7.834 1.00 1.52 C ATOM 369 CG ASP A 24 15.660 -4.729 -8.147 1.00 52.40 C ATOM 370 OD1 ASP A 24 16.490 -4.248 -7.346 1.00 73.32 O ATOM 371 OD2 ASP A 24 15.995 -5.311 -9.205 1.00 74.32 O ATOM 0 H ASP A 24 15.004 -3.703 -5.589 1.00 32.13 H new ATOM 0 HA ASP A 24 12.681 -5.282 -6.432 1.00 64.23 H new ATOM 0 HB2 ASP A 24 13.618 -5.161 -8.600 1.00 1.52 H new ATOM 0 HB3 ASP A 24 13.880 -3.575 -7.900 1.00 1.52 H new ATOM 376 N ASP A 25 14.071 -7.108 -5.013 1.00 31.31 N ATOM 377 CA ASP A 25 14.587 -8.423 -4.641 1.00 63.02 C ATOM 378 C ASP A 25 13.707 -9.072 -3.579 1.00 54.03 C ATOM 379 O ASP A 25 13.829 -8.775 -2.390 1.00 32.14 O ATOM 380 CB ASP A 25 16.027 -8.310 -4.126 1.00 63.45 C ATOM 381 CG ASP A 25 16.665 -9.661 -3.861 1.00 72.22 C ATOM 382 OD1 ASP A 25 16.459 -10.221 -2.764 1.00 11.11 O ATOM 383 OD2 ASP A 25 17.401 -10.156 -4.738 1.00 71.04 O ATOM 0 H ASP A 25 13.482 -6.668 -4.306 1.00 31.31 H new ATOM 0 HA ASP A 25 14.577 -9.051 -5.532 1.00 63.02 H new ATOM 0 HB2 ASP A 25 16.627 -7.767 -4.856 1.00 63.45 H new ATOM 0 HB3 ASP A 25 16.034 -7.723 -3.207 1.00 63.45 H new ATOM 388 N VAL A 26 12.774 -9.905 -4.023 1.00 35.02 N ATOM 389 CA VAL A 26 11.963 -10.712 -3.114 1.00 41.52 C ATOM 390 C VAL A 26 11.776 -12.113 -3.682 1.00 41.31 C ATOM 391 O VAL A 26 11.525 -12.271 -4.878 1.00 30.00 O ATOM 392 CB VAL A 26 10.564 -10.099 -2.868 1.00 63.34 C ATOM 393 CG1 VAL A 26 9.769 -10.961 -1.898 1.00 13.10 C ATOM 394 CG2 VAL A 26 10.666 -8.678 -2.345 1.00 32.33 C ATOM 0 H VAL A 26 12.558 -10.041 -5.011 1.00 35.02 H new ATOM 0 HA VAL A 26 12.499 -10.745 -2.165 1.00 41.52 H new ATOM 0 HB VAL A 26 10.042 -10.068 -3.824 1.00 63.34 H new ATOM 0 HG11 VAL A 26 8.787 -10.516 -1.736 1.00 13.10 H new ATOM 0 HG12 VAL A 26 9.649 -11.961 -2.314 1.00 13.10 H new ATOM 0 HG13 VAL A 26 10.300 -11.024 -0.948 1.00 13.10 H new ATOM 0 HG21 VAL A 26 9.665 -8.277 -2.183 1.00 32.33 H new ATOM 0 HG22 VAL A 26 11.215 -8.675 -1.403 1.00 32.33 H new ATOM 0 HG23 VAL A 26 11.191 -8.059 -3.073 1.00 32.33 H new ATOM 404 N PHE A 27 11.895 -13.120 -2.827 1.00 72.42 N ATOM 405 CA PHE A 27 11.672 -14.500 -3.233 1.00 30.42 C ATOM 406 C PHE A 27 10.192 -14.842 -3.140 1.00 2.11 C ATOM 407 O PHE A 27 9.630 -14.915 -2.045 1.00 4.35 O ATOM 408 CB PHE A 27 12.468 -15.466 -2.347 1.00 55.21 C ATOM 409 CG PHE A 27 13.957 -15.322 -2.463 1.00 35.35 C ATOM 410 CD1 PHE A 27 14.648 -15.956 -3.481 1.00 11.22 C ATOM 411 CD2 PHE A 27 14.665 -14.560 -1.548 1.00 42.25 C ATOM 412 CE1 PHE A 27 16.019 -15.833 -3.587 1.00 61.33 C ATOM 413 CE2 PHE A 27 16.036 -14.434 -1.647 1.00 75.34 C ATOM 414 CZ PHE A 27 16.713 -15.071 -2.668 1.00 25.54 C ATOM 0 H PHE A 27 12.146 -13.006 -1.845 1.00 72.42 H new ATOM 0 HA PHE A 27 12.009 -14.605 -4.264 1.00 30.42 H new ATOM 0 HB2 PHE A 27 12.179 -15.310 -1.308 1.00 55.21 H new ATOM 0 HB3 PHE A 27 12.192 -16.489 -2.604 1.00 55.21 H new ATOM 0 HD1 PHE A 27 14.108 -16.554 -4.201 1.00 11.22 H new ATOM 0 HD2 PHE A 27 14.139 -14.059 -0.749 1.00 42.25 H new ATOM 0 HE1 PHE A 27 16.547 -16.331 -4.386 1.00 61.33 H new ATOM 0 HE2 PHE A 27 16.578 -13.838 -0.927 1.00 75.34 H new ATOM 0 HZ PHE A 27 17.786 -14.973 -2.748 1.00 25.54 H new ATOM 424 N VAL A 28 9.556 -15.045 -4.281 1.00 74.40 N ATOM 425 CA VAL A 28 8.151 -15.415 -4.295 1.00 3.51 C ATOM 426 C VAL A 28 7.999 -16.926 -4.413 1.00 24.33 C ATOM 427 O VAL A 28 8.756 -17.592 -5.124 1.00 24.21 O ATOM 428 CB VAL A 28 7.363 -14.707 -5.430 1.00 43.42 C ATOM 429 CG1 VAL A 28 7.858 -15.121 -6.802 1.00 42.52 C ATOM 430 CG2 VAL A 28 5.873 -14.982 -5.315 1.00 71.44 C ATOM 0 H VAL A 28 9.985 -14.961 -5.202 1.00 74.40 H new ATOM 0 HA VAL A 28 7.725 -15.082 -3.349 1.00 3.51 H new ATOM 0 HB VAL A 28 7.535 -13.637 -5.315 1.00 43.42 H new ATOM 0 HG11 VAL A 28 7.281 -14.604 -7.568 1.00 42.52 H new ATOM 0 HG12 VAL A 28 8.911 -14.860 -6.903 1.00 42.52 H new ATOM 0 HG13 VAL A 28 7.738 -16.198 -6.923 1.00 42.52 H new ATOM 0 HG21 VAL A 28 5.346 -14.474 -6.123 1.00 71.44 H new ATOM 0 HG22 VAL A 28 5.695 -16.055 -5.384 1.00 71.44 H new ATOM 0 HG23 VAL A 28 5.508 -14.614 -4.356 1.00 71.44 H new ATOM 440 N HIS A 29 7.035 -17.458 -3.682 1.00 64.11 N ATOM 441 CA HIS A 29 6.727 -18.874 -3.712 1.00 40.24 C ATOM 442 C HIS A 29 5.228 -19.034 -3.942 1.00 4.23 C ATOM 443 O HIS A 29 4.456 -18.139 -3.594 1.00 3.21 O ATOM 444 CB HIS A 29 7.162 -19.518 -2.388 1.00 3.10 C ATOM 445 CG HIS A 29 7.278 -21.012 -2.425 1.00 60.32 C ATOM 446 ND1 HIS A 29 8.154 -21.679 -3.253 1.00 23.20 N ATOM 447 CD2 HIS A 29 6.645 -21.968 -1.707 1.00 34.01 C ATOM 448 CE1 HIS A 29 8.051 -22.975 -3.044 1.00 51.12 C ATOM 449 NE2 HIS A 29 7.146 -23.180 -2.111 1.00 32.41 N ATOM 0 H HIS A 29 6.444 -16.918 -3.050 1.00 64.11 H new ATOM 0 HA HIS A 29 7.264 -19.373 -4.519 1.00 40.24 H new ATOM 0 HB2 HIS A 29 8.125 -19.100 -2.096 1.00 3.10 H new ATOM 0 HB3 HIS A 29 6.446 -19.242 -1.613 1.00 3.10 H new ATOM 0 HD1 HIS A 29 8.784 -21.238 -3.923 1.00 23.20 H new ATOM 0 HD2 HIS A 29 5.886 -21.807 -0.955 1.00 34.01 H new ATOM 0 HE1 HIS A 29 8.615 -23.742 -3.554 1.00 51.12 H new ATOM 458 N PHE A 30 4.813 -20.162 -4.515 1.00 34.05 N ATOM 459 CA PHE A 30 3.407 -20.368 -4.885 1.00 63.40 C ATOM 460 C PHE A 30 2.486 -20.471 -3.662 1.00 65.44 C ATOM 461 O PHE A 30 1.291 -20.718 -3.798 1.00 15.43 O ATOM 462 CB PHE A 30 3.257 -21.611 -5.775 1.00 4.52 C ATOM 463 CG PHE A 30 3.860 -22.868 -5.207 1.00 70.12 C ATOM 464 CD1 PHE A 30 3.167 -23.637 -4.285 1.00 31.02 C ATOM 465 CD2 PHE A 30 5.116 -23.289 -5.616 1.00 74.32 C ATOM 466 CE1 PHE A 30 3.716 -24.800 -3.780 1.00 51.25 C ATOM 467 CE2 PHE A 30 5.670 -24.450 -5.113 1.00 52.03 C ATOM 468 CZ PHE A 30 4.969 -25.208 -4.195 1.00 60.14 C ATOM 0 H PHE A 30 5.425 -20.948 -4.734 1.00 34.05 H new ATOM 0 HA PHE A 30 3.096 -19.487 -5.447 1.00 63.40 H new ATOM 0 HB2 PHE A 30 2.197 -21.784 -5.959 1.00 4.52 H new ATOM 0 HB3 PHE A 30 3.719 -21.407 -6.741 1.00 4.52 H new ATOM 0 HD1 PHE A 30 2.187 -23.323 -3.958 1.00 31.02 H new ATOM 0 HD2 PHE A 30 5.667 -22.703 -6.336 1.00 74.32 H new ATOM 0 HE1 PHE A 30 3.166 -25.390 -3.061 1.00 51.25 H new ATOM 0 HE2 PHE A 30 6.651 -24.765 -5.437 1.00 52.03 H new ATOM 0 HZ PHE A 30 5.400 -26.117 -3.803 1.00 60.14 H new ATOM 478 N SER A 31 3.042 -20.260 -2.479 1.00 73.52 N ATOM 479 CA SER A 31 2.275 -20.295 -1.248 1.00 3.02 C ATOM 480 C SER A 31 1.525 -18.980 -1.029 1.00 34.23 C ATOM 481 O SER A 31 0.552 -18.927 -0.277 1.00 32.32 O ATOM 482 CB SER A 31 3.224 -20.574 -0.086 1.00 50.21 C ATOM 483 OG SER A 31 4.477 -19.947 -0.311 1.00 61.35 O ATOM 0 H SER A 31 4.034 -20.061 -2.348 1.00 73.52 H new ATOM 0 HA SER A 31 1.529 -21.087 -1.311 1.00 3.02 H new ATOM 0 HB2 SER A 31 2.788 -20.208 0.844 1.00 50.21 H new ATOM 0 HB3 SER A 31 3.363 -21.649 0.029 1.00 50.21 H new ATOM 0 HG SER A 31 5.076 -20.133 0.442 1.00 61.35 H new ATOM 489 N ALA A 32 1.970 -17.924 -1.702 1.00 54.14 N ATOM 490 CA ALA A 32 1.373 -16.603 -1.529 1.00 43.32 C ATOM 491 C ALA A 32 0.405 -16.262 -2.663 1.00 32.13 C ATOM 492 O ALA A 32 -0.191 -15.183 -2.681 1.00 43.10 O ATOM 493 CB ALA A 32 2.464 -15.550 -1.425 1.00 54.12 C ATOM 0 H ALA A 32 2.740 -17.956 -2.371 1.00 54.14 H new ATOM 0 HA ALA A 32 0.796 -16.616 -0.604 1.00 43.32 H new ATOM 0 HB1 ALA A 32 2.010 -14.567 -1.296 1.00 54.12 H new ATOM 0 HB2 ALA A 32 3.102 -15.770 -0.569 1.00 54.12 H new ATOM 0 HB3 ALA A 32 3.064 -15.556 -2.335 1.00 54.12 H new ATOM 499 N ILE A 33 0.247 -17.186 -3.599 1.00 3.12 N ATOM 500 CA ILE A 33 -0.643 -16.986 -4.738 1.00 35.02 C ATOM 501 C ILE A 33 -2.009 -17.610 -4.451 1.00 31.14 C ATOM 502 O ILE A 33 -2.094 -18.682 -3.847 1.00 5.24 O ATOM 503 CB ILE A 33 -0.040 -17.576 -6.047 1.00 1.53 C ATOM 504 CG1 ILE A 33 1.119 -16.709 -6.565 1.00 15.14 C ATOM 505 CG2 ILE A 33 -1.098 -17.716 -7.135 1.00 15.53 C ATOM 506 CD1 ILE A 33 2.387 -16.795 -5.744 1.00 10.11 C ATOM 0 H ILE A 33 0.725 -18.087 -3.594 1.00 3.12 H new ATOM 0 HA ILE A 33 -0.763 -15.913 -4.886 1.00 35.02 H new ATOM 0 HB ILE A 33 0.341 -18.567 -5.802 1.00 1.53 H new ATOM 0 HG12 ILE A 33 1.345 -17.003 -7.590 1.00 15.14 H new ATOM 0 HG13 ILE A 33 0.792 -15.670 -6.596 1.00 15.14 H new ATOM 0 HG21 ILE A 33 -0.642 -18.131 -8.034 1.00 15.53 H new ATOM 0 HG22 ILE A 33 -1.889 -18.381 -6.789 1.00 15.53 H new ATOM 0 HG23 ILE A 33 -1.520 -16.737 -7.360 1.00 15.53 H new ATOM 0 HD11 ILE A 33 3.149 -16.151 -6.183 1.00 10.11 H new ATOM 0 HD12 ILE A 33 2.182 -16.471 -4.724 1.00 10.11 H new ATOM 0 HD13 ILE A 33 2.744 -17.825 -5.733 1.00 10.11 H new ATOM 518 N GLN A 34 -3.071 -16.926 -4.868 1.00 32.10 N ATOM 519 CA GLN A 34 -4.434 -17.390 -4.626 1.00 1.51 C ATOM 520 C GLN A 34 -5.053 -17.924 -5.916 1.00 42.23 C ATOM 521 O GLN A 34 -4.365 -18.084 -6.924 1.00 13.23 O ATOM 522 CB GLN A 34 -5.304 -16.254 -4.062 1.00 22.12 C ATOM 523 CG GLN A 34 -5.634 -15.149 -5.065 1.00 72.10 C ATOM 524 CD GLN A 34 -4.429 -14.317 -5.455 1.00 34.44 C ATOM 525 OE1 GLN A 34 -3.705 -14.648 -6.390 1.00 30.13 O ATOM 526 NE2 GLN A 34 -4.218 -13.218 -4.754 1.00 63.23 N ATOM 0 H GLN A 34 -3.013 -16.044 -5.378 1.00 32.10 H new ATOM 0 HA GLN A 34 -4.391 -18.195 -3.893 1.00 1.51 H new ATOM 0 HB2 GLN A 34 -6.236 -16.679 -3.689 1.00 22.12 H new ATOM 0 HB3 GLN A 34 -4.791 -15.811 -3.208 1.00 22.12 H new ATOM 0 HG2 GLN A 34 -6.063 -15.597 -5.961 1.00 72.10 H new ATOM 0 HG3 GLN A 34 -6.396 -14.496 -4.639 1.00 72.10 H new ATOM 0 HE21 GLN A 34 -4.842 -12.977 -3.984 1.00 63.23 H new ATOM 0 HE22 GLN A 34 -3.431 -12.611 -4.983 1.00 63.23 H new ATOM 535 N GLY A 35 -6.351 -18.200 -5.882 1.00 71.22 N ATOM 536 CA GLY A 35 -7.037 -18.635 -7.077 1.00 51.22 C ATOM 537 C GLY A 35 -7.444 -17.465 -7.947 1.00 44.23 C ATOM 538 O GLY A 35 -8.540 -16.926 -7.807 1.00 13.22 O ATOM 0 H GLY A 35 -6.937 -18.130 -5.050 1.00 71.22 H new ATOM 0 HA2 GLY A 35 -6.390 -19.303 -7.645 1.00 51.22 H new ATOM 0 HA3 GLY A 35 -7.922 -19.208 -6.800 1.00 51.22 H new ATOM 542 N ASP A 36 -6.548 -17.066 -8.834 1.00 63.34 N ATOM 543 CA ASP A 36 -6.813 -15.976 -9.770 1.00 61.32 C ATOM 544 C ASP A 36 -7.268 -16.525 -11.117 1.00 64.52 C ATOM 545 O ASP A 36 -7.918 -15.840 -11.905 1.00 51.24 O ATOM 546 CB ASP A 36 -5.546 -15.131 -9.945 1.00 20.21 C ATOM 547 CG ASP A 36 -5.632 -14.164 -11.108 1.00 72.12 C ATOM 548 OD1 ASP A 36 -6.301 -13.121 -10.972 1.00 64.15 O ATOM 549 OD2 ASP A 36 -5.032 -14.447 -12.168 1.00 73.15 O ATOM 0 H ASP A 36 -5.622 -17.482 -8.929 1.00 63.34 H new ATOM 0 HA ASP A 36 -7.611 -15.352 -9.368 1.00 61.32 H new ATOM 0 HB2 ASP A 36 -5.360 -14.572 -9.028 1.00 20.21 H new ATOM 0 HB3 ASP A 36 -4.693 -15.793 -10.093 1.00 20.21 H new ATOM 554 N GLY A 37 -6.944 -17.782 -11.355 1.00 70.11 N ATOM 555 CA GLY A 37 -7.174 -18.386 -12.649 1.00 52.31 C ATOM 556 C GLY A 37 -5.868 -18.865 -13.229 1.00 5.53 C ATOM 557 O GLY A 37 -5.788 -19.936 -13.830 1.00 43.25 O ATOM 0 H GLY A 37 -6.520 -18.404 -10.666 1.00 70.11 H new ATOM 0 HA2 GLY A 37 -7.868 -19.221 -12.552 1.00 52.31 H new ATOM 0 HA3 GLY A 37 -7.637 -17.663 -13.321 1.00 52.31 H new ATOM 561 N PHE A 38 -4.840 -18.055 -13.034 1.00 33.43 N ATOM 562 CA PHE A 38 -3.483 -18.434 -13.376 1.00 52.11 C ATOM 563 C PHE A 38 -2.721 -18.746 -12.096 1.00 73.30 C ATOM 564 O PHE A 38 -2.440 -17.852 -11.304 1.00 52.02 O ATOM 565 CB PHE A 38 -2.776 -17.307 -14.138 1.00 63.42 C ATOM 566 CG PHE A 38 -3.477 -16.890 -15.402 1.00 13.21 C ATOM 567 CD1 PHE A 38 -3.246 -17.559 -16.593 1.00 25.13 C ATOM 568 CD2 PHE A 38 -4.360 -15.822 -15.398 1.00 14.25 C ATOM 569 CE1 PHE A 38 -3.884 -17.172 -17.756 1.00 25.25 C ATOM 570 CE2 PHE A 38 -5.002 -15.432 -16.558 1.00 12.14 C ATOM 571 CZ PHE A 38 -4.763 -16.107 -17.738 1.00 62.23 C ATOM 0 H PHE A 38 -4.924 -17.120 -12.635 1.00 33.43 H new ATOM 0 HA PHE A 38 -3.512 -19.313 -14.020 1.00 52.11 H new ATOM 0 HB2 PHE A 38 -2.685 -16.441 -13.483 1.00 63.42 H new ATOM 0 HB3 PHE A 38 -1.764 -17.628 -14.385 1.00 63.42 H new ATOM 0 HD1 PHE A 38 -2.559 -18.392 -16.613 1.00 25.13 H new ATOM 0 HD2 PHE A 38 -4.549 -15.288 -14.478 1.00 14.25 H new ATOM 0 HE1 PHE A 38 -3.695 -17.702 -18.678 1.00 25.25 H new ATOM 0 HE2 PHE A 38 -5.690 -14.600 -16.541 1.00 12.14 H new ATOM 0 HZ PHE A 38 -5.263 -15.803 -18.646 1.00 62.23 H new ATOM 581 N LYS A 39 -2.413 -20.017 -11.878 1.00 63.34 N ATOM 582 CA LYS A 39 -1.679 -20.420 -10.684 1.00 34.22 C ATOM 583 C LYS A 39 -0.174 -20.334 -10.924 1.00 42.21 C ATOM 584 O LYS A 39 0.631 -20.763 -10.099 1.00 63.01 O ATOM 585 CB LYS A 39 -2.103 -21.830 -10.231 1.00 22.31 C ATOM 586 CG LYS A 39 -2.140 -22.882 -11.336 1.00 2.24 C ATOM 587 CD LYS A 39 -0.750 -23.321 -11.764 1.00 12.45 C ATOM 588 CE LYS A 39 -0.810 -24.456 -12.772 1.00 51.20 C ATOM 589 NZ LYS A 39 -1.356 -25.703 -12.175 1.00 74.31 N ATOM 0 H LYS A 39 -2.657 -20.783 -12.506 1.00 63.34 H new ATOM 0 HA LYS A 39 -1.925 -19.730 -9.877 1.00 34.22 H new ATOM 0 HB2 LYS A 39 -1.417 -22.166 -9.454 1.00 22.31 H new ATOM 0 HB3 LYS A 39 -3.092 -21.767 -9.778 1.00 22.31 H new ATOM 0 HG2 LYS A 39 -2.701 -23.750 -10.989 1.00 2.24 H new ATOM 0 HG3 LYS A 39 -2.673 -22.481 -12.198 1.00 2.24 H new ATOM 0 HD2 LYS A 39 -0.218 -22.475 -12.199 1.00 12.45 H new ATOM 0 HD3 LYS A 39 -0.183 -23.639 -10.890 1.00 12.45 H new ATOM 0 HE2 LYS A 39 -1.430 -24.157 -13.618 1.00 51.20 H new ATOM 0 HE3 LYS A 39 0.190 -24.648 -13.162 1.00 51.20 H new ATOM 0 HZ1 LYS A 39 -1.149 -26.507 -12.801 1.00 74.31 H new ATOM 0 HZ2 LYS A 39 -0.916 -25.865 -11.246 1.00 74.31 H new ATOM 0 HZ3 LYS A 39 -2.385 -25.611 -12.059 1.00 74.31 H new ATOM 603 N SER A 40 0.186 -19.761 -12.061 1.00 45.35 N ATOM 604 CA SER A 40 1.574 -19.565 -12.426 1.00 53.02 C ATOM 605 C SER A 40 1.836 -18.074 -12.612 1.00 21.33 C ATOM 606 O SER A 40 0.896 -17.292 -12.768 1.00 34.20 O ATOM 607 CB SER A 40 1.883 -20.338 -13.709 1.00 61.00 C ATOM 608 OG SER A 40 1.471 -21.692 -13.588 1.00 64.15 O ATOM 0 H SER A 40 -0.479 -19.419 -12.755 1.00 45.35 H new ATOM 0 HA SER A 40 2.225 -19.940 -11.636 1.00 53.02 H new ATOM 0 HB2 SER A 40 1.374 -19.871 -14.553 1.00 61.00 H new ATOM 0 HB3 SER A 40 2.952 -20.295 -13.918 1.00 61.00 H new ATOM 0 HG SER A 40 1.675 -22.171 -14.418 1.00 64.15 H new ATOM 614 N LEU A 41 3.099 -17.679 -12.600 1.00 64.31 N ATOM 615 CA LEU A 41 3.446 -16.267 -12.664 1.00 71.15 C ATOM 616 C LEU A 41 4.011 -15.906 -14.029 1.00 43.45 C ATOM 617 O LEU A 41 4.664 -16.724 -14.676 1.00 11.04 O ATOM 618 CB LEU A 41 4.462 -15.895 -11.574 1.00 31.15 C ATOM 619 CG LEU A 41 3.918 -15.816 -10.140 1.00 72.40 C ATOM 620 CD1 LEU A 41 2.706 -14.898 -10.074 1.00 71.12 C ATOM 621 CD2 LEU A 41 3.575 -17.198 -9.603 1.00 3.12 C ATOM 0 H LEU A 41 3.897 -18.312 -12.547 1.00 64.31 H new ATOM 0 HA LEU A 41 2.529 -15.701 -12.498 1.00 71.15 H new ATOM 0 HB2 LEU A 41 5.270 -16.626 -11.594 1.00 31.15 H new ATOM 0 HB3 LEU A 41 4.900 -14.930 -11.828 1.00 31.15 H new ATOM 0 HG LEU A 41 4.702 -15.398 -9.509 1.00 72.40 H new ATOM 0 HD11 LEU A 41 2.336 -14.856 -9.049 1.00 71.12 H new ATOM 0 HD12 LEU A 41 2.990 -13.897 -10.398 1.00 71.12 H new ATOM 0 HD13 LEU A 41 1.922 -15.282 -10.727 1.00 71.12 H new ATOM 0 HD21 LEU A 41 3.193 -17.109 -8.586 1.00 3.12 H new ATOM 0 HD22 LEU A 41 2.816 -17.657 -10.237 1.00 3.12 H new ATOM 0 HD23 LEU A 41 4.470 -17.820 -9.601 1.00 3.12 H new ATOM 633 N ASP A 42 3.754 -14.678 -14.457 1.00 32.51 N ATOM 634 CA ASP A 42 4.266 -14.182 -15.728 1.00 42.42 C ATOM 635 C ASP A 42 5.315 -13.112 -15.486 1.00 63.04 C ATOM 636 O ASP A 42 5.104 -12.190 -14.694 1.00 54.14 O ATOM 637 CB ASP A 42 3.145 -13.598 -16.594 1.00 23.12 C ATOM 638 CG ASP A 42 2.140 -14.632 -17.049 1.00 21.34 C ATOM 639 OD1 ASP A 42 2.407 -15.329 -18.053 1.00 60.21 O ATOM 640 OD2 ASP A 42 1.069 -14.735 -16.418 1.00 42.44 O ATOM 0 H ASP A 42 3.191 -14.003 -13.940 1.00 32.51 H new ATOM 0 HA ASP A 42 4.710 -15.026 -16.256 1.00 42.42 H new ATOM 0 HB2 ASP A 42 2.627 -12.822 -16.031 1.00 23.12 H new ATOM 0 HB3 ASP A 42 3.584 -13.118 -17.469 1.00 23.12 H new ATOM 645 N GLU A 43 6.438 -13.228 -16.169 1.00 24.14 N ATOM 646 CA GLU A 43 7.510 -12.262 -16.024 1.00 42.22 C ATOM 647 C GLU A 43 7.094 -10.921 -16.627 1.00 73.54 C ATOM 648 O GLU A 43 6.876 -10.803 -17.836 1.00 73.02 O ATOM 649 CB GLU A 43 8.792 -12.791 -16.677 1.00 20.45 C ATOM 650 CG GLU A 43 8.624 -13.183 -18.136 1.00 3.52 C ATOM 651 CD GLU A 43 9.878 -13.789 -18.721 1.00 51.50 C ATOM 652 OE1 GLU A 43 10.873 -13.055 -18.888 1.00 73.22 O ATOM 653 OE2 GLU A 43 9.873 -15.003 -19.012 1.00 13.32 O ATOM 0 H GLU A 43 6.631 -13.981 -16.829 1.00 24.14 H new ATOM 0 HA GLU A 43 7.712 -12.108 -14.964 1.00 42.22 H new ATOM 0 HB2 GLU A 43 9.567 -12.028 -16.603 1.00 20.45 H new ATOM 0 HB3 GLU A 43 9.143 -13.657 -16.116 1.00 20.45 H new ATOM 0 HG2 GLU A 43 7.804 -13.896 -18.225 1.00 3.52 H new ATOM 0 HG3 GLU A 43 8.345 -12.303 -18.715 1.00 3.52 H new ATOM 660 N GLY A 44 6.946 -9.923 -15.773 1.00 2.02 N ATOM 661 CA GLY A 44 6.574 -8.609 -16.244 1.00 23.42 C ATOM 662 C GLY A 44 5.175 -8.192 -15.833 1.00 40.23 C ATOM 663 O GLY A 44 4.772 -7.056 -16.095 1.00 43.42 O ATOM 0 H GLY A 44 7.077 -9.999 -14.764 1.00 2.02 H new ATOM 0 HA2 GLY A 44 7.289 -7.879 -15.863 1.00 23.42 H new ATOM 0 HA3 GLY A 44 6.646 -8.588 -17.331 1.00 23.42 H new ATOM 667 N GLN A 45 4.423 -9.087 -15.194 1.00 64.32 N ATOM 668 CA GLN A 45 3.078 -8.730 -14.746 1.00 71.02 C ATOM 669 C GLN A 45 3.141 -8.001 -13.409 1.00 24.34 C ATOM 670 O GLN A 45 3.987 -8.302 -12.561 1.00 70.51 O ATOM 671 CB GLN A 45 2.149 -9.950 -14.644 1.00 0.03 C ATOM 672 CG GLN A 45 2.547 -10.968 -13.587 1.00 33.24 C ATOM 673 CD GLN A 45 1.412 -11.917 -13.242 1.00 41.25 C ATOM 674 OE1 GLN A 45 1.269 -12.985 -14.010 1.00 15.02 O flip ATOM 675 NE2 GLN A 45 0.651 -11.676 -12.308 1.00 24.33 N flip ATOM 0 H GLN A 45 4.712 -10.041 -14.979 1.00 64.32 H new ATOM 0 HA GLN A 45 2.655 -8.067 -15.501 1.00 71.02 H new ATOM 0 HB2 GLN A 45 1.138 -9.602 -14.431 1.00 0.03 H new ATOM 0 HB3 GLN A 45 2.118 -10.447 -15.614 1.00 0.03 H new ATOM 0 HG2 GLN A 45 3.402 -11.543 -13.943 1.00 33.24 H new ATOM 0 HG3 GLN A 45 2.867 -10.446 -12.685 1.00 33.24 H new ATOM 0 HE21 GLN A 45 0.792 -10.843 -11.737 1.00 24.33 H new ATOM 0 HE22 GLN A 45 -0.122 -12.309 -12.103 1.00 24.33 H new ATOM 684 N ALA A 46 2.250 -7.037 -13.231 1.00 12.44 N ATOM 685 CA ALA A 46 2.234 -6.219 -12.028 1.00 73.32 C ATOM 686 C ALA A 46 1.243 -6.769 -11.015 1.00 65.32 C ATOM 687 O ALA A 46 0.172 -7.254 -11.384 1.00 55.11 O ATOM 688 CB ALA A 46 1.888 -4.779 -12.372 1.00 65.04 C ATOM 0 H ALA A 46 1.525 -6.801 -13.909 1.00 12.44 H new ATOM 0 HA ALA A 46 3.229 -6.245 -11.585 1.00 73.32 H new ATOM 0 HB1 ALA A 46 1.880 -4.179 -11.462 1.00 65.04 H new ATOM 0 HB2 ALA A 46 2.632 -4.381 -13.062 1.00 65.04 H new ATOM 0 HB3 ALA A 46 0.904 -4.743 -12.839 1.00 65.04 H new ATOM 694 N VAL A 47 1.602 -6.689 -9.739 1.00 1.21 N ATOM 695 CA VAL A 47 0.758 -7.201 -8.667 1.00 3.44 C ATOM 696 C VAL A 47 0.867 -6.334 -7.418 1.00 14.51 C ATOM 697 O VAL A 47 1.874 -5.649 -7.204 1.00 44.31 O ATOM 698 CB VAL A 47 1.130 -8.655 -8.282 1.00 43.50 C ATOM 699 CG1 VAL A 47 0.740 -9.635 -9.377 1.00 64.20 C ATOM 700 CG2 VAL A 47 2.617 -8.767 -7.973 1.00 41.32 C ATOM 0 H VAL A 47 2.477 -6.272 -9.421 1.00 1.21 H new ATOM 0 HA VAL A 47 -0.263 -7.180 -9.048 1.00 3.44 H new ATOM 0 HB VAL A 47 0.568 -8.913 -7.385 1.00 43.50 H new ATOM 0 HG11 VAL A 47 1.015 -10.646 -9.075 1.00 64.20 H new ATOM 0 HG12 VAL A 47 -0.336 -9.586 -9.543 1.00 64.20 H new ATOM 0 HG13 VAL A 47 1.261 -9.377 -10.299 1.00 64.20 H new ATOM 0 HG21 VAL A 47 2.856 -9.796 -7.705 1.00 41.32 H new ATOM 0 HG22 VAL A 47 3.194 -8.477 -8.851 1.00 41.32 H new ATOM 0 HG23 VAL A 47 2.866 -8.108 -7.141 1.00 41.32 H new ATOM 710 N THR A 48 -0.183 -6.351 -6.614 1.00 52.34 N ATOM 711 CA THR A 48 -0.129 -5.791 -5.280 1.00 24.33 C ATOM 712 C THR A 48 0.408 -6.876 -4.357 1.00 71.41 C ATOM 713 O THR A 48 -0.033 -8.021 -4.425 1.00 51.45 O ATOM 714 CB THR A 48 -1.525 -5.328 -4.815 1.00 40.51 C ATOM 715 OG1 THR A 48 -2.090 -4.446 -5.796 1.00 32.55 O ATOM 716 CG2 THR A 48 -1.449 -4.615 -3.473 1.00 65.55 C ATOM 0 H THR A 48 -1.087 -6.750 -6.867 1.00 52.34 H new ATOM 0 HA THR A 48 0.518 -4.914 -5.265 1.00 24.33 H new ATOM 0 HB THR A 48 -2.156 -6.209 -4.699 1.00 40.51 H new ATOM 0 HG1 THR A 48 -2.978 -4.154 -5.501 1.00 32.55 H new ATOM 0 HG21 THR A 48 -2.448 -4.300 -3.171 1.00 65.55 H new ATOM 0 HG22 THR A 48 -1.040 -5.293 -2.724 1.00 65.55 H new ATOM 0 HG23 THR A 48 -0.804 -3.740 -3.562 1.00 65.55 H new ATOM 724 N PHE A 49 1.353 -6.539 -3.505 1.00 11.23 N ATOM 725 CA PHE A 49 2.123 -7.568 -2.828 1.00 1.03 C ATOM 726 C PHE A 49 2.636 -7.075 -1.486 1.00 10.11 C ATOM 727 O PHE A 49 3.012 -5.924 -1.355 1.00 31.11 O ATOM 728 CB PHE A 49 3.276 -7.973 -3.761 1.00 11.44 C ATOM 729 CG PHE A 49 4.506 -8.497 -3.082 1.00 22.22 C ATOM 730 CD1 PHE A 49 4.624 -9.838 -2.773 1.00 60.11 C ATOM 731 CD2 PHE A 49 5.557 -7.643 -2.772 1.00 31.02 C ATOM 732 CE1 PHE A 49 5.761 -10.318 -2.159 1.00 42.55 C ATOM 733 CE2 PHE A 49 6.695 -8.122 -2.160 1.00 64.14 C ATOM 734 CZ PHE A 49 6.797 -9.461 -1.853 1.00 70.20 C ATOM 0 H PHE A 49 1.606 -5.580 -3.266 1.00 11.23 H new ATOM 0 HA PHE A 49 1.496 -8.434 -2.615 1.00 1.03 H new ATOM 0 HB2 PHE A 49 2.911 -8.734 -4.450 1.00 11.44 H new ATOM 0 HB3 PHE A 49 3.555 -7.107 -4.361 1.00 11.44 H new ATOM 0 HD1 PHE A 49 3.819 -10.516 -3.014 1.00 60.11 H new ATOM 0 HD2 PHE A 49 5.481 -6.593 -3.013 1.00 31.02 H new ATOM 0 HE1 PHE A 49 5.841 -11.368 -1.917 1.00 42.55 H new ATOM 0 HE2 PHE A 49 7.505 -7.449 -1.922 1.00 64.14 H new ATOM 0 HZ PHE A 49 7.688 -9.839 -1.373 1.00 70.20 H new ATOM 744 N ASP A 50 2.639 -7.937 -0.484 1.00 44.31 N ATOM 745 CA ASP A 50 3.229 -7.576 0.798 1.00 3.22 C ATOM 746 C ASP A 50 4.511 -8.368 1.014 1.00 75.42 C ATOM 747 O ASP A 50 4.629 -9.510 0.570 1.00 73.40 O ATOM 748 CB ASP A 50 2.245 -7.811 1.946 1.00 73.04 C ATOM 749 CG ASP A 50 2.790 -7.338 3.277 1.00 13.24 C ATOM 750 OD1 ASP A 50 3.332 -6.214 3.335 1.00 22.12 O ATOM 751 OD2 ASP A 50 2.659 -8.075 4.274 1.00 32.44 O ATOM 0 H ASP A 50 2.247 -8.878 -0.528 1.00 44.31 H new ATOM 0 HA ASP A 50 3.467 -6.512 0.784 1.00 3.22 H new ATOM 0 HB2 ASP A 50 1.311 -7.291 1.733 1.00 73.04 H new ATOM 0 HB3 ASP A 50 2.011 -8.874 2.009 1.00 73.04 H new ATOM 756 N VAL A 51 5.480 -7.763 1.672 1.00 62.11 N ATOM 757 CA VAL A 51 6.774 -8.399 1.848 1.00 72.22 C ATOM 758 C VAL A 51 7.077 -8.621 3.322 1.00 23.23 C ATOM 759 O VAL A 51 6.950 -7.707 4.139 1.00 74.13 O ATOM 760 CB VAL A 51 7.911 -7.575 1.186 1.00 60.23 C ATOM 761 CG1 VAL A 51 7.962 -6.156 1.737 1.00 52.12 C ATOM 762 CG2 VAL A 51 9.258 -8.269 1.358 1.00 51.41 C ATOM 0 H VAL A 51 5.399 -6.837 2.092 1.00 62.11 H new ATOM 0 HA VAL A 51 6.726 -9.368 1.352 1.00 72.22 H new ATOM 0 HB VAL A 51 7.693 -7.511 0.120 1.00 60.23 H new ATOM 0 HG11 VAL A 51 8.769 -5.606 1.252 1.00 52.12 H new ATOM 0 HG12 VAL A 51 7.014 -5.656 1.542 1.00 52.12 H new ATOM 0 HG13 VAL A 51 8.140 -6.189 2.812 1.00 52.12 H new ATOM 0 HG21 VAL A 51 10.038 -7.672 0.886 1.00 51.41 H new ATOM 0 HG22 VAL A 51 9.478 -8.378 2.420 1.00 51.41 H new ATOM 0 HG23 VAL A 51 9.222 -9.254 0.892 1.00 51.41 H new ATOM 772 N GLU A 52 7.453 -9.843 3.663 1.00 3.24 N ATOM 773 CA GLU A 52 7.884 -10.141 5.013 1.00 0.25 C ATOM 774 C GLU A 52 9.343 -10.563 5.005 1.00 43.32 C ATOM 775 O GLU A 52 9.779 -11.328 4.139 1.00 62.12 O ATOM 776 CB GLU A 52 7.005 -11.216 5.665 1.00 20.53 C ATOM 777 CG GLU A 52 6.956 -12.534 4.911 1.00 13.44 C ATOM 778 CD GLU A 52 6.258 -13.622 5.700 1.00 74.11 C ATOM 779 OE1 GLU A 52 5.007 -13.664 5.690 1.00 11.54 O ATOM 780 OE2 GLU A 52 6.956 -14.441 6.335 1.00 1.22 O ATOM 0 H GLU A 52 7.468 -10.639 3.025 1.00 3.24 H new ATOM 0 HA GLU A 52 7.779 -9.237 5.613 1.00 0.25 H new ATOM 0 HB2 GLU A 52 7.371 -11.403 6.675 1.00 20.53 H new ATOM 0 HB3 GLU A 52 5.991 -10.829 5.760 1.00 20.53 H new ATOM 0 HG2 GLU A 52 6.440 -12.388 3.962 1.00 13.44 H new ATOM 0 HG3 GLU A 52 7.971 -12.853 4.676 1.00 13.44 H new ATOM 787 N GLU A 53 10.097 -10.049 5.960 1.00 63.20 N ATOM 788 CA GLU A 53 11.519 -10.326 6.043 1.00 10.13 C ATOM 789 C GLU A 53 11.754 -11.776 6.441 1.00 51.22 C ATOM 790 O GLU A 53 11.041 -12.320 7.287 1.00 62.31 O ATOM 791 CB GLU A 53 12.176 -9.382 7.046 1.00 64.43 C ATOM 792 CG GLU A 53 11.977 -7.913 6.708 1.00 34.15 C ATOM 793 CD GLU A 53 12.573 -6.992 7.746 1.00 14.34 C ATOM 794 OE1 GLU A 53 11.904 -6.731 8.766 1.00 70.13 O ATOM 795 OE2 GLU A 53 13.723 -6.541 7.556 1.00 33.14 O ATOM 0 H GLU A 53 9.745 -9.434 6.693 1.00 63.20 H new ATOM 0 HA GLU A 53 11.968 -10.163 5.063 1.00 10.13 H new ATOM 0 HB2 GLU A 53 11.770 -9.578 8.038 1.00 64.43 H new ATOM 0 HB3 GLU A 53 13.244 -9.596 7.091 1.00 64.43 H new ATOM 0 HG2 GLU A 53 12.429 -7.703 5.739 1.00 34.15 H new ATOM 0 HG3 GLU A 53 10.911 -7.707 6.614 1.00 34.15 H new ATOM 802 N GLY A 54 12.736 -12.401 5.816 1.00 32.43 N ATOM 803 CA GLY A 54 13.031 -13.788 6.100 1.00 2.34 C ATOM 804 C GLY A 54 14.507 -14.012 6.337 1.00 72.11 C ATOM 805 O GLY A 54 15.314 -13.095 6.165 1.00 62.43 O ATOM 0 H GLY A 54 13.337 -11.971 5.113 1.00 32.43 H new ATOM 0 HA2 GLY A 54 12.470 -14.106 6.978 1.00 2.34 H new ATOM 0 HA3 GLY A 54 12.699 -14.408 5.267 1.00 2.34 H new ATOM 809 N GLN A 55 14.861 -15.227 6.725 1.00 31.05 N ATOM 810 CA GLN A 55 16.248 -15.566 7.018 1.00 51.55 C ATOM 811 C GLN A 55 17.113 -15.450 5.765 1.00 62.35 C ATOM 812 O GLN A 55 17.001 -16.267 4.851 1.00 23.42 O ATOM 813 CB GLN A 55 16.340 -16.986 7.587 1.00 50.21 C ATOM 814 CG GLN A 55 15.493 -17.198 8.835 1.00 53.52 C ATOM 815 CD GLN A 55 15.917 -16.317 9.996 1.00 11.14 C ATOM 816 OE1 GLN A 55 17.208 -16.040 10.095 1.00 3.12 O flip ATOM 817 NE2 GLN A 55 15.093 -15.905 10.810 1.00 40.41 N flip ATOM 0 H GLN A 55 14.205 -15.999 6.845 1.00 31.05 H new ATOM 0 HA GLN A 55 16.619 -14.860 7.761 1.00 51.55 H new ATOM 0 HB2 GLN A 55 16.028 -17.696 6.821 1.00 50.21 H new ATOM 0 HB3 GLN A 55 17.381 -17.208 7.822 1.00 50.21 H new ATOM 0 HG2 GLN A 55 14.448 -16.998 8.597 1.00 53.52 H new ATOM 0 HG3 GLN A 55 15.556 -18.243 9.137 1.00 53.52 H new ATOM 0 HE21 GLN A 55 14.106 -16.140 10.700 1.00 40.41 H new ATOM 0 HE22 GLN A 55 15.396 -15.329 11.595 1.00 40.41 H new ATOM 826 N ARG A 56 17.954 -14.413 5.731 1.00 55.22 N ATOM 827 CA ARG A 56 18.888 -14.179 4.626 1.00 45.11 C ATOM 828 C ARG A 56 18.155 -13.874 3.317 1.00 2.15 C ATOM 829 O ARG A 56 18.724 -14.005 2.230 1.00 64.21 O ATOM 830 CB ARG A 56 19.821 -15.382 4.451 1.00 63.32 C ATOM 831 CG ARG A 56 20.616 -15.718 5.704 1.00 43.44 C ATOM 832 CD ARG A 56 21.407 -17.007 5.543 1.00 3.43 C ATOM 833 NE ARG A 56 22.490 -16.880 4.571 1.00 15.10 N ATOM 834 CZ ARG A 56 22.622 -17.652 3.496 1.00 74.22 C ATOM 835 NH1 ARG A 56 21.718 -18.583 3.221 1.00 21.30 N ATOM 836 NH2 ARG A 56 23.665 -17.487 2.696 1.00 51.00 N ATOM 0 H ARG A 56 18.007 -13.711 6.469 1.00 55.22 H new ATOM 0 HA ARG A 56 19.484 -13.302 4.879 1.00 45.11 H new ATOM 0 HB2 ARG A 56 19.231 -16.251 4.161 1.00 63.32 H new ATOM 0 HB3 ARG A 56 20.513 -15.179 3.634 1.00 63.32 H new ATOM 0 HG2 ARG A 56 21.298 -14.899 5.932 1.00 43.44 H new ATOM 0 HG3 ARG A 56 19.937 -15.812 6.551 1.00 43.44 H new ATOM 0 HD2 ARG A 56 21.821 -17.298 6.508 1.00 3.43 H new ATOM 0 HD3 ARG A 56 20.734 -17.806 5.231 1.00 3.43 H new ATOM 0 HE ARG A 56 23.189 -16.154 4.726 1.00 15.10 H new ATOM 0 HH11 ARG A 56 20.914 -18.711 3.836 1.00 21.30 H new ATOM 0 HH12 ARG A 56 21.827 -19.171 2.395 1.00 21.30 H new ATOM 0 HH21 ARG A 56 24.361 -16.771 2.906 1.00 51.00 H new ATOM 0 HH22 ARG A 56 23.772 -18.076 1.870 1.00 51.00 H new ATOM 850 N GLY A 57 16.902 -13.446 3.423 1.00 74.33 N ATOM 851 CA GLY A 57 16.141 -13.093 2.242 1.00 15.03 C ATOM 852 C GLY A 57 14.660 -12.955 2.530 1.00 62.04 C ATOM 853 O GLY A 57 14.065 -13.842 3.140 1.00 3.04 O ATOM 0 H GLY A 57 16.401 -13.338 4.305 1.00 74.33 H new ATOM 0 HA2 GLY A 57 16.519 -12.154 1.837 1.00 15.03 H new ATOM 0 HA3 GLY A 57 16.290 -13.854 1.476 1.00 15.03 H new ATOM 857 N PRO A 58 14.037 -11.840 2.114 1.00 62.15 N ATOM 858 CA PRO A 58 12.606 -11.607 2.323 1.00 42.24 C ATOM 859 C PRO A 58 11.751 -12.472 1.404 1.00 1.34 C ATOM 860 O PRO A 58 12.111 -12.711 0.246 1.00 72.44 O ATOM 861 CB PRO A 58 12.435 -10.128 1.981 1.00 32.45 C ATOM 862 CG PRO A 58 13.527 -9.834 1.012 1.00 34.41 C ATOM 863 CD PRO A 58 14.680 -10.721 1.401 1.00 45.23 C ATOM 0 HA PRO A 58 12.289 -11.859 3.335 1.00 42.24 H new ATOM 0 HB2 PRO A 58 11.455 -9.933 1.544 1.00 32.45 H new ATOM 0 HB3 PRO A 58 12.517 -9.504 2.871 1.00 32.45 H new ATOM 0 HG2 PRO A 58 13.206 -10.037 -0.010 1.00 34.41 H new ATOM 0 HG3 PRO A 58 13.813 -8.783 1.054 1.00 34.41 H new ATOM 0 HD2 PRO A 58 15.231 -11.067 0.527 1.00 45.23 H new ATOM 0 HD3 PRO A 58 15.391 -10.196 2.039 1.00 45.23 H new ATOM 871 N GLN A 59 10.617 -12.936 1.908 1.00 20.35 N ATOM 872 CA GLN A 59 9.751 -13.803 1.132 1.00 41.44 C ATOM 873 C GLN A 59 8.422 -13.118 0.841 1.00 32.32 C ATOM 874 O GLN A 59 8.059 -12.125 1.486 1.00 14.22 O ATOM 875 CB GLN A 59 9.519 -15.138 1.849 1.00 35.32 C ATOM 876 CG GLN A 59 8.668 -15.034 3.105 1.00 23.54 C ATOM 877 CD GLN A 59 8.412 -16.386 3.738 1.00 42.03 C ATOM 878 OE1 GLN A 59 7.441 -17.072 3.405 1.00 62.13 O ATOM 879 NE2 GLN A 59 9.268 -16.773 4.670 1.00 22.15 N ATOM 0 H GLN A 59 10.278 -12.726 2.847 1.00 20.35 H new ATOM 0 HA GLN A 59 10.249 -14.009 0.185 1.00 41.44 H new ATOM 0 HB2 GLN A 59 9.041 -15.831 1.156 1.00 35.32 H new ATOM 0 HB3 GLN A 59 10.485 -15.568 2.113 1.00 35.32 H new ATOM 0 HG2 GLN A 59 9.166 -14.386 3.826 1.00 23.54 H new ATOM 0 HG3 GLN A 59 7.716 -14.564 2.858 1.00 23.54 H new ATOM 0 HE21 GLN A 59 10.058 -16.177 4.916 1.00 22.15 H new ATOM 0 HE22 GLN A 59 9.138 -17.668 5.142 1.00 22.15 H new ATOM 888 N ALA A 60 7.713 -13.654 -0.139 1.00 32.43 N ATOM 889 CA ALA A 60 6.444 -13.095 -0.570 1.00 30.35 C ATOM 890 C ALA A 60 5.334 -13.377 0.435 1.00 3.10 C ATOM 891 O ALA A 60 5.206 -14.493 0.941 1.00 5.54 O ATOM 892 CB ALA A 60 6.065 -13.647 -1.935 1.00 45.13 C ATOM 0 H ALA A 60 8.000 -14.485 -0.656 1.00 32.43 H new ATOM 0 HA ALA A 60 6.564 -12.014 -0.638 1.00 30.35 H new ATOM 0 HB1 ALA A 60 5.112 -13.221 -2.248 1.00 45.13 H new ATOM 0 HB2 ALA A 60 6.835 -13.385 -2.660 1.00 45.13 H new ATOM 0 HB3 ALA A 60 5.976 -14.732 -1.877 1.00 45.13 H new ATOM 898 N ALA A 61 4.542 -12.356 0.721 1.00 1.41 N ATOM 899 CA ALA A 61 3.380 -12.501 1.577 1.00 35.10 C ATOM 900 C ALA A 61 2.186 -11.800 0.949 1.00 61.13 C ATOM 901 O ALA A 61 2.189 -10.585 0.798 1.00 65.15 O ATOM 902 CB ALA A 61 3.665 -11.933 2.961 1.00 61.45 C ATOM 0 H ALA A 61 4.687 -11.410 0.368 1.00 1.41 H new ATOM 0 HA ALA A 61 3.150 -13.561 1.684 1.00 35.10 H new ATOM 0 HB1 ALA A 61 2.783 -12.050 3.591 1.00 61.45 H new ATOM 0 HB2 ALA A 61 4.503 -12.467 3.408 1.00 61.45 H new ATOM 0 HB3 ALA A 61 3.913 -10.875 2.876 1.00 61.45 H new ATOM 908 N ASN A 62 1.170 -12.572 0.580 1.00 12.31 N ATOM 909 CA ASN A 62 -0.029 -12.026 -0.062 1.00 32.13 C ATOM 910 C ASN A 62 0.313 -11.422 -1.419 1.00 74.30 C ATOM 911 O ASN A 62 0.683 -10.249 -1.518 1.00 2.04 O ATOM 912 CB ASN A 62 -0.707 -10.952 0.804 1.00 62.12 C ATOM 913 CG ASN A 62 -0.988 -11.409 2.218 1.00 43.34 C ATOM 914 OD1 ASN A 62 -2.045 -11.967 2.504 1.00 2.55 O ATOM 915 ND2 ASN A 62 -0.045 -11.163 3.115 1.00 62.14 N ATOM 0 H ASN A 62 1.149 -13.583 0.714 1.00 12.31 H new ATOM 0 HA ASN A 62 -0.722 -12.858 -0.190 1.00 32.13 H new ATOM 0 HB2 ASN A 62 -0.071 -10.067 0.836 1.00 62.12 H new ATOM 0 HB3 ASN A 62 -1.644 -10.655 0.333 1.00 62.12 H new ATOM 0 HD21 ASN A 62 -0.181 -11.439 4.087 1.00 62.14 H new ATOM 0 HD22 ASN A 62 0.818 -10.697 2.833 1.00 62.14 H new ATOM 922 N VAL A 63 0.219 -12.233 -2.457 1.00 24.01 N ATOM 923 CA VAL A 63 0.399 -11.743 -3.812 1.00 4.31 C ATOM 924 C VAL A 63 -0.963 -11.569 -4.466 1.00 24.51 C ATOM 925 O VAL A 63 -1.594 -12.541 -4.877 1.00 41.22 O ATOM 926 CB VAL A 63 1.271 -12.692 -4.666 1.00 41.45 C ATOM 927 CG1 VAL A 63 1.442 -12.147 -6.078 1.00 62.52 C ATOM 928 CG2 VAL A 63 2.628 -12.908 -4.014 1.00 72.24 C ATOM 0 H VAL A 63 0.020 -13.231 -2.389 1.00 24.01 H new ATOM 0 HA VAL A 63 0.919 -10.787 -3.756 1.00 4.31 H new ATOM 0 HB VAL A 63 0.761 -13.653 -4.729 1.00 41.45 H new ATOM 0 HG11 VAL A 63 2.059 -12.832 -6.660 1.00 62.52 H new ATOM 0 HG12 VAL A 63 0.465 -12.048 -6.551 1.00 62.52 H new ATOM 0 HG13 VAL A 63 1.925 -11.171 -6.035 1.00 62.52 H new ATOM 0 HG21 VAL A 63 3.226 -13.579 -4.631 1.00 72.24 H new ATOM 0 HG22 VAL A 63 3.141 -11.951 -3.916 1.00 72.24 H new ATOM 0 HG23 VAL A 63 2.491 -13.349 -3.027 1.00 72.24 H new ATOM 938 N GLN A 64 -1.426 -10.334 -4.528 1.00 51.42 N ATOM 939 CA GLN A 64 -2.749 -10.034 -5.044 1.00 72.43 C ATOM 940 C GLN A 64 -2.646 -9.466 -6.455 1.00 52.02 C ATOM 941 O GLN A 64 -1.806 -8.610 -6.726 1.00 14.24 O ATOM 942 CB GLN A 64 -3.454 -9.044 -4.113 1.00 70.01 C ATOM 943 CG GLN A 64 -4.919 -8.805 -4.442 1.00 61.12 C ATOM 944 CD GLN A 64 -5.581 -7.864 -3.453 1.00 53.03 C ATOM 945 OE1 GLN A 64 -4.933 -6.984 -2.889 1.00 21.13 O ATOM 946 NE2 GLN A 64 -6.870 -8.054 -3.226 1.00 45.14 N ATOM 0 H GLN A 64 -0.899 -9.515 -4.224 1.00 51.42 H new ATOM 0 HA GLN A 64 -3.335 -10.952 -5.087 1.00 72.43 H new ATOM 0 HB2 GLN A 64 -3.379 -9.411 -3.089 1.00 70.01 H new ATOM 0 HB3 GLN A 64 -2.926 -8.091 -4.149 1.00 70.01 H new ATOM 0 HG2 GLN A 64 -5.001 -8.390 -5.447 1.00 61.12 H new ATOM 0 HG3 GLN A 64 -5.449 -9.757 -4.446 1.00 61.12 H new ATOM 0 HE21 GLN A 64 -7.370 -8.796 -3.716 1.00 45.14 H new ATOM 0 HE22 GLN A 64 -7.364 -7.459 -2.561 1.00 45.14 H new ATOM 955 N LYS A 65 -3.496 -9.950 -7.347 1.00 53.44 N ATOM 956 CA LYS A 65 -3.471 -9.529 -8.738 1.00 44.30 C ATOM 957 C LYS A 65 -3.807 -8.043 -8.855 1.00 63.33 C ATOM 958 O LYS A 65 -4.776 -7.577 -8.259 1.00 44.32 O ATOM 959 CB LYS A 65 -4.476 -10.351 -9.541 1.00 44.54 C ATOM 960 CG LYS A 65 -4.121 -10.479 -11.009 1.00 2.23 C ATOM 961 CD LYS A 65 -2.890 -11.348 -11.195 1.00 51.01 C ATOM 962 CE LYS A 65 -2.668 -11.686 -12.658 1.00 63.24 C ATOM 963 NZ LYS A 65 -3.849 -12.368 -13.253 1.00 2.14 N ATOM 0 H LYS A 65 -4.216 -10.639 -7.130 1.00 53.44 H new ATOM 0 HA LYS A 65 -2.469 -9.691 -9.135 1.00 44.30 H new ATOM 0 HB2 LYS A 65 -4.548 -11.347 -9.105 1.00 44.54 H new ATOM 0 HB3 LYS A 65 -5.461 -9.892 -9.453 1.00 44.54 H new ATOM 0 HG2 LYS A 65 -4.961 -10.910 -11.554 1.00 2.23 H new ATOM 0 HG3 LYS A 65 -3.940 -9.490 -11.431 1.00 2.23 H new ATOM 0 HD2 LYS A 65 -2.015 -10.831 -10.802 1.00 51.01 H new ATOM 0 HD3 LYS A 65 -3.001 -12.267 -10.620 1.00 51.01 H new ATOM 0 HE2 LYS A 65 -2.457 -10.773 -13.214 1.00 63.24 H new ATOM 0 HE3 LYS A 65 -1.792 -12.327 -12.754 1.00 63.24 H new ATOM 0 HZ1 LYS A 65 -3.622 -12.673 -14.221 1.00 2.14 H new ATOM 0 HZ2 LYS A 65 -4.097 -13.198 -12.677 1.00 2.14 H new ATOM 0 HZ3 LYS A 65 -4.654 -11.710 -13.277 1.00 2.14 H new ATOM 977 N ALA A 66 -3.000 -7.304 -9.602 1.00 1.23 N ATOM 978 CA ALA A 66 -3.245 -5.884 -9.800 1.00 71.12 C ATOM 979 C ALA A 66 -4.204 -5.673 -10.963 1.00 55.55 C ATOM 980 O ALA A 66 -5.378 -5.331 -10.714 1.00 51.13 O ATOM 981 CB ALA A 66 -1.938 -5.138 -10.036 1.00 32.44 C ATOM 982 OXT ALA A 66 -3.788 -5.878 -12.122 1.00 0.00 O ATOM 0 H ALA A 66 -2.173 -7.663 -10.079 1.00 1.23 H new ATOM 0 HA ALA A 66 -3.703 -5.482 -8.896 1.00 71.12 H new ATOM 0 HB1 ALA A 66 -2.145 -4.078 -10.182 1.00 32.44 H new ATOM 0 HB2 ALA A 66 -1.286 -5.265 -9.172 1.00 32.44 H new ATOM 0 HB3 ALA A 66 -1.447 -5.537 -10.923 1.00 32.44 H new