USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 274 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 32 HIS : no HE2:sc= 0.992 K(o=0.72,f=-7.6!) USER MOD Set 1.2: B 117 TYR OH : rot 180:sc= -0.269 USER MOD Single : A 15 LYS NZ :NH3+ -171:sc=-0.00958 (180deg=-0.129) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.14 F(o=-1.7,f=-1.1) USER MOD Single : A 33 ASN : amide:sc= 1.03 K(o=1,f=-0.29) USER MOD Single : A 34 THR OG1 : rot -34:sc= 0.702 USER MOD Single : A 35 LYS NZ :NH3+ -170:sc= 2.43 (180deg=2.12) USER MOD Single : A 36 THR OG1 : rot 172:sc= -0.587 USER MOD Single : A 37 THR OG1 : rot 151:sc= -0.669 USER MOD Single : A 38 THR OG1 : rot 130:sc= -3.66! USER MOD Single : B 118 MET CE :methyl 163:sc= -0.112 (180deg=-0.573) USER MOD ----------------------------------------------------------------- ATOM 40 N PRO A 14 8.561 -2.035 4.213 1.00 15.00 N ATOM 41 CA PRO A 14 8.076 -2.092 5.592 1.00 15.00 C ATOM 42 C PRO A 14 7.171 -3.294 5.833 1.00 15.00 C ATOM 43 O PRO A 14 6.181 -3.485 5.129 1.00 15.00 O ATOM 44 CB PRO A 14 7.282 -0.800 5.708 1.00 15.00 C ATOM 45 CG PRO A 14 8.024 0.156 4.851 1.00 15.00 C ATOM 46 CD PRO A 14 8.509 -0.656 3.680 1.00 15.00 C ATOM 0 HA PRO A 14 8.881 -2.194 6.319 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.256 -0.930 5.365 1.00 15.00 H new ATOM 0 HB3 PRO A 14 7.231 -0.454 6.740 1.00 15.00 H new ATOM 0 HG2 PRO A 14 7.380 0.973 4.524 1.00 15.00 H new ATOM 0 HG3 PRO A 14 8.858 0.604 5.392 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.831 -0.580 2.830 1.00 15.00 H new ATOM 0 HD3 PRO A 14 9.488 -0.321 3.337 1.00 15.00 H new ATOM 54 N LYS A 15 7.499 -4.087 6.844 1.00 15.00 N ATOM 55 CA LYS A 15 6.802 -5.346 7.097 1.00 15.00 C ATOM 56 C LYS A 15 5.368 -5.116 7.583 1.00 15.00 C ATOM 57 O LYS A 15 4.611 -6.068 7.784 1.00 15.00 O ATOM 58 CB LYS A 15 7.584 -6.185 8.111 1.00 15.00 C ATOM 59 CG LYS A 15 9.010 -6.484 7.672 1.00 15.00 C ATOM 60 CD LYS A 15 9.746 -7.341 8.689 1.00 15.00 C ATOM 61 CE LYS A 15 11.202 -7.560 8.291 1.00 15.00 C ATOM 62 NZ LYS A 15 11.336 -8.224 6.966 1.00 15.00 N1+ ATOM 0 H LYS A 15 8.247 -3.881 7.507 1.00 15.00 H new ATOM 0 HA LYS A 15 6.742 -5.889 6.154 1.00 15.00 H new ATOM 0 HB2 LYS A 15 7.608 -5.660 9.066 1.00 15.00 H new ATOM 0 HB3 LYS A 15 7.058 -7.125 8.277 1.00 15.00 H new ATOM 0 HG2 LYS A 15 8.994 -6.995 6.709 1.00 15.00 H new ATOM 0 HG3 LYS A 15 9.549 -5.548 7.527 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.704 -6.862 9.667 1.00 15.00 H new ATOM 0 HD3 LYS A 15 9.245 -8.305 8.784 1.00 15.00 H new ATOM 0 HE2 LYS A 15 11.717 -6.600 8.266 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.696 -8.167 9.050 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 12.330 -8.488 6.809 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.743 -9.078 6.944 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 11.029 -7.570 6.218 1.00 15.00 H new ATOM 76 N GLY A 16 5.007 -3.851 7.774 1.00 15.00 N ATOM 77 CA GLY A 16 3.649 -3.507 8.151 1.00 15.00 C ATOM 78 C GLY A 16 2.776 -3.209 6.944 1.00 15.00 C ATOM 79 O GLY A 16 1.544 -3.206 7.043 1.00 15.00 O ATOM 0 H GLY A 16 5.635 -3.054 7.674 1.00 15.00 H new ATOM 0 HA2 GLY A 16 3.212 -4.328 8.719 1.00 15.00 H new ATOM 0 HA3 GLY A 16 3.665 -2.638 8.809 1.00 15.00 H new ATOM 83 N TRP A 17 3.412 -2.968 5.801 1.00 15.00 N ATOM 84 CA TRP A 17 2.696 -2.684 4.564 1.00 15.00 C ATOM 85 C TRP A 17 2.636 -3.931 3.691 1.00 15.00 C ATOM 86 O TRP A 17 3.631 -4.634 3.516 1.00 15.00 O ATOM 87 CB TRP A 17 3.366 -1.547 3.782 1.00 15.00 C ATOM 88 CG TRP A 17 3.225 -0.182 4.396 1.00 15.00 C ATOM 89 CD1 TRP A 17 3.932 0.295 5.455 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.356 0.894 3.977 1.00 15.00 C ATOM 91 NE1 TRP A 17 3.579 1.591 5.723 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.616 1.985 4.836 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.385 1.060 2.971 1.00 15.00 C ATOM 94 CZ2 TRP A 17 1.959 3.206 4.715 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.740 2.270 2.860 1.00 15.00 C ATOM 96 CH2 TRP A 17 1.030 3.333 3.723 1.00 15.00 C ATOM 0 H TRP A 17 4.428 -2.964 5.707 1.00 15.00 H new ATOM 0 HA TRP A 17 1.685 -2.374 4.830 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.427 -1.774 3.678 1.00 15.00 H new ATOM 0 HB3 TRP A 17 2.946 -1.521 2.777 1.00 15.00 H new ATOM 0 HD1 TRP A 17 4.669 -0.269 6.008 1.00 15.00 H new ATOM 0 HE1 TRP A 17 3.972 2.170 6.466 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.150 0.250 2.297 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 2.177 4.026 5.384 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.006 2.403 2.090 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.509 4.271 3.602 1.00 15.00 H new ATOM 107 N GLU A 18 1.469 -4.198 3.142 1.00 15.00 N ATOM 108 CA GLU A 18 1.284 -5.299 2.212 1.00 15.00 C ATOM 109 C GLU A 18 1.272 -4.777 0.782 1.00 15.00 C ATOM 110 O GLU A 18 0.565 -3.818 0.475 1.00 15.00 O ATOM 111 CB GLU A 18 -0.032 -6.022 2.508 1.00 15.00 C ATOM 112 CG GLU A 18 0.094 -7.158 3.508 1.00 15.00 C ATOM 113 CD GLU A 18 0.771 -8.372 2.909 1.00 15.00 C ATOM 114 OE1 GLU A 18 0.169 -9.001 2.012 1.00 15.00 O ATOM 115 OE2 GLU A 18 1.896 -8.700 3.331 1.00 15.00 O1- ATOM 0 H GLU A 18 0.622 -3.661 3.326 1.00 15.00 H new ATOM 0 HA GLU A 18 2.110 -6.000 2.330 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.754 -5.298 2.886 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.435 -6.417 1.575 1.00 15.00 H new ATOM 0 HG2 GLU A 18 0.662 -6.817 4.374 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.897 -7.436 3.867 1.00 15.00 H new ATOM 122 N VAL A 19 2.048 -5.394 -0.092 1.00 15.00 N ATOM 123 CA VAL A 19 2.016 -5.031 -1.496 1.00 15.00 C ATOM 124 C VAL A 19 0.966 -5.873 -2.224 1.00 15.00 C ATOM 125 O VAL A 19 1.200 -7.030 -2.585 1.00 15.00 O ATOM 126 CB VAL A 19 3.411 -5.140 -2.169 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.976 -6.553 -2.095 1.00 15.00 C ATOM 128 CG2 VAL A 19 3.352 -4.657 -3.610 1.00 15.00 C ATOM 0 H VAL A 19 2.701 -6.141 0.143 1.00 15.00 H new ATOM 0 HA VAL A 19 1.733 -3.981 -1.567 1.00 15.00 H new ATOM 0 HB VAL A 19 4.089 -4.494 -1.612 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.952 -6.580 -2.579 1.00 15.00 H new ATOM 0 HG12 VAL A 19 4.080 -6.849 -1.051 1.00 15.00 H new ATOM 0 HG13 VAL A 19 3.301 -7.242 -2.602 1.00 15.00 H new ATOM 0 HG21 VAL A 19 4.340 -4.742 -4.063 1.00 15.00 H new ATOM 0 HG22 VAL A 19 2.643 -5.267 -4.169 1.00 15.00 H new ATOM 0 HG23 VAL A 19 3.031 -3.616 -3.632 1.00 15.00 H new ATOM 138 N ARG A 20 -0.214 -5.307 -2.386 1.00 15.00 N ATOM 139 CA ARG A 20 -1.315 -6.018 -3.008 1.00 15.00 C ATOM 140 C ARG A 20 -1.441 -5.601 -4.463 1.00 15.00 C ATOM 141 O ARG A 20 -1.562 -4.416 -4.765 1.00 15.00 O ATOM 142 CB ARG A 20 -2.619 -5.727 -2.269 1.00 15.00 C ATOM 143 CG ARG A 20 -3.737 -6.692 -2.619 1.00 15.00 C ATOM 144 CD ARG A 20 -3.509 -8.048 -1.973 1.00 15.00 C ATOM 145 NE ARG A 20 -3.730 -8.006 -0.530 1.00 15.00 N ATOM 146 CZ ARG A 20 -2.821 -8.347 0.382 1.00 15.00 C ATOM 147 NH1 ARG A 20 -1.605 -8.731 0.010 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -3.137 -8.307 1.667 1.00 15.00 N ATOM 0 H ARG A 20 -0.436 -4.355 -2.095 1.00 15.00 H new ATOM 0 HA ARG A 20 -1.115 -7.088 -2.957 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.437 -5.768 -1.195 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -2.940 -4.711 -2.500 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -4.692 -6.283 -2.288 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -3.798 -6.807 -3.701 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -4.179 -8.782 -2.422 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -2.491 -8.380 -2.175 1.00 15.00 H new ATOM 0 HE ARG A 20 -4.643 -7.694 -0.198 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -1.362 -8.766 -0.980 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -0.914 -8.991 0.714 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -4.072 -8.016 1.953 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -2.446 -8.567 2.371 1.00 15.00 H new ATOM 162 N HIS A 21 -1.446 -6.568 -5.362 1.00 15.00 N ATOM 163 CA HIS A 21 -1.430 -6.265 -6.781 1.00 15.00 C ATOM 164 C HIS A 21 -2.853 -6.134 -7.312 1.00 15.00 C ATOM 165 O HIS A 21 -3.599 -7.107 -7.379 1.00 15.00 O ATOM 166 CB HIS A 21 -0.675 -7.350 -7.549 1.00 15.00 C ATOM 167 CG HIS A 21 -0.055 -6.851 -8.815 1.00 15.00 C ATOM 168 ND1 HIS A 21 -0.657 -6.953 -10.052 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.123 -6.218 -9.023 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.124 -6.398 -10.962 1.00 15.00 C ATOM 171 NE2 HIS A 21 1.208 -5.945 -10.364 1.00 15.00 N ATOM 0 H HIS A 21 -1.461 -7.563 -5.137 1.00 15.00 H new ATOM 0 HA HIS A 21 -0.916 -5.315 -6.926 1.00 15.00 H new ATOM 0 HB2 HIS A 21 0.104 -7.764 -6.909 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -1.361 -8.164 -7.784 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.860 -5.973 -8.272 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.090 -6.327 -12.018 1.00 15.00 H new ATOM 0 HE2 HIS A 21 1.984 -5.469 -10.824 1.00 15.00 H new ATOM 180 N ALA A 22 -3.219 -4.911 -7.668 1.00 15.00 N ATOM 181 CA ALA A 22 -4.565 -4.612 -8.131 1.00 15.00 C ATOM 182 C ALA A 22 -4.674 -4.781 -9.643 1.00 15.00 C ATOM 183 O ALA A 22 -3.660 -4.773 -10.350 1.00 15.00 O ATOM 184 CB ALA A 22 -4.944 -3.194 -7.728 1.00 15.00 C ATOM 0 H ALA A 22 -2.596 -4.104 -7.644 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.256 -5.315 -7.665 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -5.953 -2.974 -8.077 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -4.907 -3.102 -6.643 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.244 -2.489 -8.176 1.00 15.00 H new ATOM 190 N PRO A 23 -5.914 -4.920 -10.163 1.00 15.00 N ATOM 191 CA PRO A 23 -6.179 -5.059 -11.606 1.00 15.00 C ATOM 192 C PRO A 23 -5.858 -3.788 -12.403 1.00 15.00 C ATOM 193 O PRO A 23 -6.221 -3.670 -13.571 1.00 15.00 O ATOM 194 CB PRO A 23 -7.686 -5.354 -11.677 1.00 15.00 C ATOM 195 CG PRO A 23 -8.083 -5.738 -10.294 1.00 15.00 C ATOM 196 CD PRO A 23 -7.162 -4.988 -9.382 1.00 15.00 C ATOM 0 HA PRO A 23 -5.551 -5.835 -12.045 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -8.241 -4.479 -12.016 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -7.896 -6.158 -12.383 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -9.123 -5.478 -10.099 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -7.990 -6.814 -10.145 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.546 -3.996 -9.146 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -7.019 -5.508 -8.435 1.00 15.00 H new ATOM 204 N ASN A 24 -5.161 -2.848 -11.770 1.00 15.00 N ATOM 205 CA ASN A 24 -4.730 -1.624 -12.437 1.00 15.00 C ATOM 206 C ASN A 24 -3.416 -1.857 -13.160 1.00 15.00 C ATOM 207 O ASN A 24 -2.872 -0.957 -13.800 1.00 15.00 O ATOM 208 CB ASN A 24 -4.556 -0.487 -11.429 1.00 15.00 C ATOM 209 CG ASN A 24 -4.534 0.870 -12.110 1.00 15.00 C ATOM 210 OD1 ASN A 24 -3.718 1.775 -11.604 1.00 15.00 O flip ATOM 211 ND2 ASN A 24 -5.236 1.100 -13.092 1.00 15.00 N flip ATOM 0 H ASN A 24 -4.882 -2.912 -10.791 1.00 15.00 H new ATOM 0 HA ASN A 24 -5.499 -1.344 -13.157 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -5.369 -0.517 -10.703 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -3.629 -0.631 -10.875 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -5.856 0.377 -13.457 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -5.199 2.014 -13.542 1.00 15.00 H new ATOM 218 N GLY A 25 -2.914 -3.083 -13.070 1.00 15.00 N ATOM 219 CA GLY A 25 -1.549 -3.345 -13.470 1.00 15.00 C ATOM 220 C GLY A 25 -0.610 -2.640 -12.525 1.00 15.00 C ATOM 221 O GLY A 25 0.554 -2.382 -12.831 1.00 15.00 O ATOM 0 H GLY A 25 -3.427 -3.896 -12.728 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -1.355 -4.418 -13.461 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -1.384 -2.999 -14.490 1.00 15.00 H new ATOM 225 N ARG A 26 -1.149 -2.344 -11.355 1.00 15.00 N ATOM 226 CA ARG A 26 -0.488 -1.523 -10.371 1.00 15.00 C ATOM 227 C ARG A 26 -0.779 -2.074 -8.981 1.00 15.00 C ATOM 228 O ARG A 26 -1.937 -2.320 -8.644 1.00 15.00 O ATOM 229 CB ARG A 26 -0.992 -0.075 -10.499 1.00 15.00 C ATOM 230 CG ARG A 26 -0.293 0.902 -9.562 1.00 15.00 C ATOM 231 CD ARG A 26 -0.512 2.353 -9.977 1.00 15.00 C ATOM 232 NE ARG A 26 -1.849 2.846 -9.640 1.00 15.00 N ATOM 233 CZ ARG A 26 -2.268 4.094 -9.869 1.00 15.00 C ATOM 234 NH1 ARG A 26 -1.444 4.991 -10.397 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -3.509 4.449 -9.545 1.00 15.00 N ATOM 0 H ARG A 26 -2.069 -2.674 -11.064 1.00 15.00 H new ATOM 0 HA ARG A 26 0.590 -1.534 -10.533 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -0.853 0.259 -11.527 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -2.063 -0.053 -10.299 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -0.662 0.756 -8.547 1.00 15.00 H new ATOM 0 HG3 ARG A 26 0.776 0.687 -9.547 1.00 15.00 H new ATOM 0 HD2 ARG A 26 0.235 2.981 -9.491 1.00 15.00 H new ATOM 0 HD3 ARG A 26 -0.356 2.446 -11.052 1.00 15.00 H new ATOM 0 HE ARG A 26 -2.502 2.196 -9.203 1.00 15.00 H new ATOM 0 HH11 ARG A 26 -0.486 4.729 -10.630 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -1.769 5.942 -10.570 1.00 15.00 H new ATOM 0 HH21 ARG A 26 -4.140 3.768 -9.122 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -3.829 5.402 -9.720 1.00 15.00 H new ATOM 249 N PRO A 27 0.254 -2.289 -8.162 1.00 15.00 N ATOM 250 CA PRO A 27 0.078 -2.749 -6.793 1.00 15.00 C ATOM 251 C PRO A 27 -0.076 -1.597 -5.813 1.00 15.00 C ATOM 252 O PRO A 27 0.717 -0.654 -5.818 1.00 15.00 O ATOM 253 CB PRO A 27 1.379 -3.500 -6.497 1.00 15.00 C ATOM 254 CG PRO A 27 2.383 -3.047 -7.518 1.00 15.00 C ATOM 255 CD PRO A 27 1.675 -2.168 -8.520 1.00 15.00 C ATOM 0 HA PRO A 27 -0.823 -3.353 -6.686 1.00 15.00 H new ATOM 0 HB2 PRO A 27 1.729 -3.284 -5.488 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.226 -4.577 -6.557 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.193 -2.499 -7.037 1.00 15.00 H new ATOM 0 HG3 PRO A 27 2.832 -3.906 -8.017 1.00 15.00 H new ATOM 0 HD2 PRO A 27 2.016 -1.135 -8.455 1.00 15.00 H new ATOM 0 HD3 PRO A 27 1.858 -2.500 -9.542 1.00 15.00 H new ATOM 263 N PHE A 28 -1.102 -1.667 -4.977 1.00 15.00 N ATOM 264 CA PHE A 28 -1.294 -0.660 -3.959 1.00 15.00 C ATOM 265 C PHE A 28 -0.639 -1.110 -2.653 1.00 15.00 C ATOM 266 O PHE A 28 -0.743 -2.269 -2.245 1.00 15.00 O ATOM 267 CB PHE A 28 -2.786 -0.304 -3.768 1.00 15.00 C ATOM 268 CG PHE A 28 -3.732 -1.449 -3.480 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.704 -2.108 -2.264 1.00 15.00 C ATOM 270 CD2 PHE A 28 -4.683 -1.832 -4.416 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.593 -3.127 -1.987 1.00 15.00 C ATOM 272 CE2 PHE A 28 -5.572 -2.857 -4.145 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.528 -3.503 -2.930 1.00 15.00 C ATOM 0 H PHE A 28 -1.805 -2.406 -4.987 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.807 0.258 -4.288 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.862 0.412 -2.950 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -3.132 0.203 -4.669 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -2.976 -1.821 -1.520 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -4.730 -1.323 -5.368 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -4.557 -3.630 -1.032 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -6.300 -3.150 -4.887 1.00 15.00 H new ATOM 0 HZ PHE A 28 -6.223 -4.301 -2.715 1.00 15.00 H new ATOM 283 N PHE A 29 0.044 -0.178 -2.020 1.00 15.00 N ATOM 284 CA PHE A 29 0.752 -0.421 -0.778 1.00 15.00 C ATOM 285 C PHE A 29 -0.179 -0.147 0.375 1.00 15.00 C ATOM 286 O PHE A 29 -0.820 0.908 0.408 1.00 15.00 O ATOM 287 CB PHE A 29 1.960 0.509 -0.706 1.00 15.00 C ATOM 288 CG PHE A 29 2.832 0.391 -1.917 1.00 15.00 C ATOM 289 CD1 PHE A 29 3.777 -0.617 -2.012 1.00 15.00 C ATOM 290 CD2 PHE A 29 2.677 1.270 -2.981 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.552 -0.749 -3.146 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.457 1.144 -4.116 1.00 15.00 C ATOM 293 CZ PHE A 29 4.394 0.131 -4.198 1.00 15.00 C ATOM 0 H PHE A 29 0.124 0.781 -2.357 1.00 15.00 H new ATOM 0 HA PHE A 29 1.091 -1.456 -0.730 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.619 1.539 -0.604 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.544 0.277 0.185 1.00 15.00 H new ATOM 0 HD1 PHE A 29 3.909 -1.306 -1.191 1.00 15.00 H new ATOM 0 HD2 PHE A 29 1.941 2.058 -2.922 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.283 -1.541 -3.211 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.334 1.835 -4.936 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.002 0.028 -5.085 1.00 15.00 H new ATOM 303 N ILE A 30 -0.270 -1.067 1.325 1.00 15.00 N ATOM 304 CA ILE A 30 -1.263 -0.901 2.363 1.00 15.00 C ATOM 305 C ILE A 30 -0.764 -1.129 3.783 1.00 15.00 C ATOM 306 O ILE A 30 -0.195 -2.168 4.111 1.00 15.00 O ATOM 307 CB ILE A 30 -2.492 -1.799 2.113 1.00 15.00 C ATOM 308 CG1 ILE A 30 -2.068 -3.258 1.916 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.288 -1.309 0.918 1.00 15.00 C ATOM 310 CD1 ILE A 30 -3.216 -4.216 1.660 1.00 15.00 C ATOM 0 H ILE A 30 0.309 -1.903 1.395 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.534 0.153 2.297 1.00 15.00 H new ATOM 0 HB ILE A 30 -3.133 -1.744 2.993 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -1.373 -3.311 1.078 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -1.526 -3.589 2.802 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -4.149 -1.959 0.763 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.631 -0.291 1.102 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.657 -1.325 0.029 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.826 -5.226 1.532 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.902 -4.197 2.507 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.746 -3.915 0.757 1.00 15.00 H new ATOM 322 N ASP A 31 -1.039 -0.139 4.623 1.00 15.00 N ATOM 323 CA ASP A 31 -0.725 -0.195 6.042 1.00 15.00 C ATOM 324 C ASP A 31 -1.926 -0.705 6.825 1.00 15.00 C ATOM 325 O ASP A 31 -3.049 -0.226 6.640 1.00 15.00 O ATOM 326 CB ASP A 31 -0.334 1.190 6.557 1.00 15.00 C ATOM 327 CG ASP A 31 -0.222 1.221 8.066 1.00 15.00 C ATOM 328 OD1 ASP A 31 0.854 0.898 8.595 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -1.227 1.538 8.729 1.00 15.00 O ATOM 0 H ASP A 31 -1.489 0.730 4.335 1.00 15.00 H new ATOM 0 HA ASP A 31 0.114 -0.877 6.181 1.00 15.00 H new ATOM 0 HB2 ASP A 31 0.618 1.486 6.116 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -1.076 1.920 6.233 1.00 15.00 H new ATOM 334 N HIS A 32 -1.683 -1.654 7.720 1.00 15.00 N ATOM 335 CA HIS A 32 -2.761 -2.291 8.477 1.00 15.00 C ATOM 336 C HIS A 32 -3.024 -1.569 9.793 1.00 15.00 C ATOM 337 O HIS A 32 -4.025 -1.826 10.463 1.00 15.00 O ATOM 338 CB HIS A 32 -2.428 -3.761 8.754 1.00 15.00 C ATOM 339 CG HIS A 32 -2.357 -4.600 7.517 1.00 15.00 C ATOM 340 ND1 HIS A 32 -3.322 -5.521 7.178 1.00 15.00 N ATOM 341 CD2 HIS A 32 -1.446 -4.627 6.518 1.00 15.00 C ATOM 342 CE1 HIS A 32 -3.013 -6.071 6.021 1.00 15.00 C ATOM 343 NE2 HIS A 32 -1.877 -5.549 5.599 1.00 15.00 N ATOM 0 H HIS A 32 -0.750 -2.002 7.942 1.00 15.00 H new ATOM 0 HA HIS A 32 -3.663 -2.233 7.868 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -1.473 -3.817 9.277 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -3.182 -4.176 9.423 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -4.147 -5.743 7.735 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -0.546 -4.033 6.456 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -3.592 -6.823 5.505 1.00 15.00 H new ATOM 352 N ASN A 33 -2.143 -0.650 10.148 1.00 15.00 N ATOM 353 CA ASN A 33 -2.203 -0.005 11.452 1.00 15.00 C ATOM 354 C ASN A 33 -3.218 1.128 11.455 1.00 15.00 C ATOM 355 O ASN A 33 -4.051 1.229 12.358 1.00 15.00 O ATOM 356 CB ASN A 33 -0.830 0.541 11.860 1.00 15.00 C ATOM 357 CG ASN A 33 0.262 -0.514 11.850 1.00 15.00 C ATOM 358 OD1 ASN A 33 0.439 -1.251 12.820 1.00 15.00 O ATOM 359 ND2 ASN A 33 1.027 -0.569 10.769 1.00 15.00 N ATOM 0 H ASN A 33 -1.377 -0.332 9.553 1.00 15.00 H new ATOM 0 HA ASN A 33 -2.513 -0.761 12.173 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -0.552 1.349 11.183 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -0.900 0.972 12.859 1.00 15.00 H new ATOM 0 HD21 ASN A 33 1.794 -1.239 10.721 1.00 15.00 H new ATOM 0 HD22 ASN A 33 0.848 0.059 9.985 1.00 15.00 H new ATOM 366 N THR A 34 -3.145 1.978 10.444 1.00 15.00 N ATOM 367 CA THR A 34 -3.960 3.179 10.397 1.00 15.00 C ATOM 368 C THR A 34 -4.951 3.152 9.230 1.00 15.00 C ATOM 369 O THR A 34 -5.609 4.158 8.955 1.00 15.00 O ATOM 370 CB THR A 34 -3.059 4.434 10.297 1.00 15.00 C ATOM 371 OG1 THR A 34 -3.836 5.630 10.426 1.00 15.00 O ATOM 372 CG2 THR A 34 -2.302 4.469 8.977 1.00 15.00 C ATOM 0 H THR A 34 -2.527 1.857 9.642 1.00 15.00 H new ATOM 0 HA THR A 34 -4.537 3.219 11.321 1.00 15.00 H new ATOM 0 HB THR A 34 -2.340 4.380 11.114 1.00 15.00 H new ATOM 0 HG1 THR A 34 -4.717 5.493 10.020 1.00 15.00 H new ATOM 0 HG21 THR A 34 -1.679 5.362 8.939 1.00 15.00 H new ATOM 0 HG22 THR A 34 -1.672 3.583 8.895 1.00 15.00 H new ATOM 0 HG23 THR A 34 -3.012 4.486 8.151 1.00 15.00 H new ATOM 380 N LYS A 35 -5.081 1.994 8.571 1.00 15.00 N ATOM 381 CA LYS A 35 -5.956 1.853 7.410 1.00 15.00 C ATOM 382 C LYS A 35 -5.652 2.901 6.338 1.00 15.00 C ATOM 383 O LYS A 35 -6.268 3.967 6.295 1.00 15.00 O ATOM 384 CB LYS A 35 -7.437 1.901 7.825 1.00 15.00 C ATOM 385 CG LYS A 35 -8.009 0.547 8.236 1.00 15.00 C ATOM 386 CD LYS A 35 -7.192 -0.111 9.336 1.00 15.00 C ATOM 387 CE LYS A 35 -7.505 -1.594 9.456 1.00 15.00 C ATOM 388 NZ LYS A 35 -6.730 -2.235 10.554 1.00 15.00 N1+ ATOM 0 H LYS A 35 -4.587 1.139 8.827 1.00 15.00 H new ATOM 0 HA LYS A 35 -5.758 0.875 6.972 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -7.549 2.599 8.655 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -8.024 2.296 6.996 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -9.036 0.677 8.577 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -8.042 -0.111 7.367 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -6.130 0.022 9.130 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -7.396 0.382 10.286 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -8.571 -1.727 9.638 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -7.278 -2.091 8.513 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -6.838 -3.268 10.498 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -5.724 -1.987 10.460 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -7.085 -1.899 11.472 1.00 15.00 H new ATOM 402 N THR A 36 -4.659 2.618 5.507 1.00 15.00 N ATOM 403 CA THR A 36 -4.282 3.534 4.439 1.00 15.00 C ATOM 404 C THR A 36 -3.810 2.779 3.196 1.00 15.00 C ATOM 405 O THR A 36 -3.010 1.844 3.292 1.00 15.00 O ATOM 406 CB THR A 36 -3.176 4.507 4.905 1.00 15.00 C ATOM 407 OG1 THR A 36 -3.628 5.242 6.054 1.00 15.00 O ATOM 408 CG2 THR A 36 -2.796 5.481 3.795 1.00 15.00 C ATOM 0 H THR A 36 -4.102 1.765 5.551 1.00 15.00 H new ATOM 0 HA THR A 36 -5.173 4.107 4.181 1.00 15.00 H new ATOM 0 HB THR A 36 -2.295 3.920 5.164 1.00 15.00 H new ATOM 0 HG1 THR A 36 -2.884 5.761 6.424 1.00 15.00 H new ATOM 0 HG21 THR A 36 -2.016 6.153 4.152 1.00 15.00 H new ATOM 0 HG22 THR A 36 -2.429 4.925 2.933 1.00 15.00 H new ATOM 0 HG23 THR A 36 -3.671 6.062 3.506 1.00 15.00 H new ATOM 416 N THR A 37 -4.330 3.187 2.046 1.00 15.00 N ATOM 417 CA THR A 37 -3.931 2.626 0.765 1.00 15.00 C ATOM 418 C THR A 37 -3.241 3.698 -0.078 1.00 15.00 C ATOM 419 O THR A 37 -3.767 4.803 -0.230 1.00 15.00 O ATOM 420 CB THR A 37 -5.153 2.093 -0.010 1.00 15.00 C ATOM 421 OG1 THR A 37 -5.956 1.261 0.837 1.00 15.00 O ATOM 422 CG2 THR A 37 -4.714 1.303 -1.232 1.00 15.00 C ATOM 0 H THR A 37 -5.040 3.916 1.976 1.00 15.00 H new ATOM 0 HA THR A 37 -3.246 1.800 0.958 1.00 15.00 H new ATOM 0 HB THR A 37 -5.744 2.948 -0.338 1.00 15.00 H new ATOM 0 HG1 THR A 37 -6.892 1.311 0.552 1.00 15.00 H new ATOM 0 HG21 THR A 37 -5.592 0.937 -1.763 1.00 15.00 H new ATOM 0 HG22 THR A 37 -4.133 1.947 -1.892 1.00 15.00 H new ATOM 0 HG23 THR A 37 -4.101 0.458 -0.918 1.00 15.00 H new ATOM 430 N THR A 38 -2.072 3.386 -0.622 1.00 15.00 N ATOM 431 CA THR A 38 -1.348 4.355 -1.427 1.00 15.00 C ATOM 432 C THR A 38 -0.662 3.697 -2.618 1.00 15.00 C ATOM 433 O THR A 38 -0.295 2.532 -2.567 1.00 15.00 O ATOM 434 CB THR A 38 -0.314 5.124 -0.580 1.00 15.00 C ATOM 435 OG1 THR A 38 0.230 6.197 -1.345 1.00 15.00 O ATOM 436 CG2 THR A 38 0.810 4.212 -0.109 1.00 15.00 C ATOM 0 H THR A 38 -1.611 2.481 -0.522 1.00 15.00 H new ATOM 0 HA THR A 38 -2.083 5.064 -1.807 1.00 15.00 H new ATOM 0 HB THR A 38 -0.824 5.515 0.300 1.00 15.00 H new ATOM 0 HG1 THR A 38 0.183 7.026 -0.825 1.00 15.00 H new ATOM 0 HG21 THR A 38 1.520 4.787 0.485 1.00 15.00 H new ATOM 0 HG22 THR A 38 0.396 3.408 0.499 1.00 15.00 H new ATOM 0 HG23 THR A 38 1.320 3.787 -0.973 1.00 15.00 H new ATOM 444 N TRP A 39 -0.515 4.451 -3.701 1.00 15.00 N ATOM 445 CA TRP A 39 0.135 3.943 -4.903 1.00 15.00 C ATOM 446 C TRP A 39 1.442 4.689 -5.148 1.00 15.00 C ATOM 447 O TRP A 39 2.205 4.340 -6.047 1.00 15.00 O ATOM 448 CB TRP A 39 -0.766 4.116 -6.132 1.00 15.00 C ATOM 449 CG TRP A 39 -2.186 3.663 -5.945 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.175 4.340 -5.295 1.00 15.00 C ATOM 451 CD2 TRP A 39 -2.786 2.462 -6.449 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.345 3.630 -5.350 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.135 2.474 -6.051 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.316 1.373 -7.187 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -5.017 1.446 -6.378 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -3.188 0.358 -7.514 1.00 15.00 C ATOM 457 CH2 TRP A 39 -4.526 0.398 -7.108 1.00 15.00 C ATOM 0 H TRP A 39 -0.837 5.416 -3.771 1.00 15.00 H new ATOM 0 HA TRP A 39 0.332 2.882 -4.749 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.770 5.168 -6.416 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.330 3.563 -6.964 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -3.054 5.296 -4.808 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.231 3.917 -4.935 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.282 1.327 -7.497 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -6.051 1.475 -6.067 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -2.833 -0.482 -8.093 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -5.185 -0.415 -7.376 1.00 15.00 H new ATOM 468 N GLU A 40 1.693 5.715 -4.340 1.00 15.00 N ATOM 469 CA GLU A 40 2.837 6.597 -4.551 1.00 15.00 C ATOM 470 C GLU A 40 4.116 6.002 -3.972 1.00 15.00 C ATOM 471 O GLU A 40 5.200 6.545 -4.181 1.00 15.00 O ATOM 472 CB GLU A 40 2.569 7.974 -3.932 1.00 15.00 C ATOM 473 CG GLU A 40 2.339 7.934 -2.429 1.00 15.00 C ATOM 474 CD GLU A 40 1.859 9.254 -1.869 1.00 15.00 C ATOM 475 OE1 GLU A 40 0.741 9.690 -2.228 1.00 15.00 O ATOM 476 OE2 GLU A 40 2.581 9.852 -1.048 1.00 15.00 O1- ATOM 0 H GLU A 40 1.119 5.956 -3.532 1.00 15.00 H new ATOM 0 HA GLU A 40 2.976 6.709 -5.626 1.00 15.00 H new ATOM 0 HB2 GLU A 40 3.414 8.629 -4.144 1.00 15.00 H new ATOM 0 HB3 GLU A 40 1.696 8.415 -4.413 1.00 15.00 H new ATOM 0 HG2 GLU A 40 1.606 7.160 -2.200 1.00 15.00 H new ATOM 0 HG3 GLU A 40 3.267 7.651 -1.932 1.00 15.00 H new ATOM 483 N ASP A 41 3.966 4.887 -3.252 1.00 15.00 N ATOM 484 CA ASP A 41 5.091 4.195 -2.610 1.00 15.00 C ATOM 485 C ASP A 41 5.696 5.059 -1.501 1.00 15.00 C ATOM 486 O ASP A 41 6.384 6.042 -1.767 1.00 15.00 O ATOM 487 CB ASP A 41 6.168 3.818 -3.640 1.00 15.00 C ATOM 488 CG ASP A 41 7.279 2.965 -3.057 1.00 15.00 C ATOM 489 OD1 ASP A 41 8.110 3.494 -2.291 1.00 15.00 O1- ATOM 490 OD2 ASP A 41 7.334 1.760 -3.376 1.00 15.00 O ATOM 0 H ASP A 41 3.064 4.438 -3.097 1.00 15.00 H new ATOM 0 HA ASP A 41 4.708 3.277 -2.165 1.00 15.00 H new ATOM 0 HB2 ASP A 41 5.700 3.280 -4.465 1.00 15.00 H new ATOM 0 HB3 ASP A 41 6.598 4.729 -4.056 1.00 15.00 H new ATOM 495 N PRO A 42 5.430 4.719 -0.231 1.00 15.00 N ATOM 496 CA PRO A 42 5.915 5.507 0.905 1.00 15.00 C ATOM 497 C PRO A 42 7.421 5.407 1.099 1.00 15.00 C ATOM 498 O PRO A 42 8.001 6.167 1.865 1.00 15.00 O ATOM 499 CB PRO A 42 5.190 4.901 2.100 1.00 15.00 C ATOM 500 CG PRO A 42 4.914 3.505 1.683 1.00 15.00 C ATOM 501 CD PRO A 42 4.628 3.565 0.209 1.00 15.00 C ATOM 0 HA PRO A 42 5.721 6.570 0.760 1.00 15.00 H new ATOM 0 HB2 PRO A 42 5.805 4.935 2.999 1.00 15.00 H new ATOM 0 HB3 PRO A 42 4.269 5.440 2.324 1.00 15.00 H new ATOM 0 HG2 PRO A 42 5.768 2.860 1.889 1.00 15.00 H new ATOM 0 HG3 PRO A 42 4.065 3.095 2.229 1.00 15.00 H new ATOM 0 HD2 PRO A 42 4.926 2.648 -0.299 1.00 15.00 H new ATOM 0 HD3 PRO A 42 3.566 3.710 0.008 1.00 15.00 H new ATOM 618 N PRO B 114 -8.109 4.814 -5.448 1.00 15.00 N ATOM 619 CA PRO B 114 -7.858 4.306 -4.093 1.00 15.00 C ATOM 620 C PRO B 114 -9.010 3.468 -3.549 1.00 15.00 C ATOM 621 O PRO B 114 -10.141 3.940 -3.430 1.00 15.00 O ATOM 622 CB PRO B 114 -7.667 5.573 -3.245 1.00 15.00 C ATOM 623 CG PRO B 114 -8.071 6.715 -4.120 1.00 15.00 C ATOM 624 CD PRO B 114 -7.852 6.257 -5.533 1.00 15.00 C ATOM 0 HA PRO B 114 -6.996 3.639 -4.078 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -8.279 5.536 -2.344 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -6.631 5.675 -2.923 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -9.115 6.982 -3.955 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -7.477 7.602 -3.902 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -8.532 6.749 -6.228 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -6.839 6.468 -5.875 1.00 15.00 H new ATOM 632 N PRO B 115 -8.720 2.202 -3.227 1.00 15.00 N ATOM 633 CA PRO B 115 -9.692 1.275 -2.658 1.00 15.00 C ATOM 634 C PRO B 115 -9.923 1.553 -1.177 1.00 15.00 C ATOM 635 O PRO B 115 -8.966 1.768 -0.425 1.00 15.00 O ATOM 636 CB PRO B 115 -9.033 -0.107 -2.849 1.00 15.00 C ATOM 637 CG PRO B 115 -7.776 0.134 -3.620 1.00 15.00 C ATOM 638 CD PRO B 115 -7.414 1.568 -3.396 1.00 15.00 C ATOM 0 HA PRO B 115 -10.670 1.356 -3.133 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -8.817 -0.571 -1.887 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -9.696 -0.784 -3.388 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.978 -0.526 -3.279 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -7.926 -0.068 -4.681 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.785 1.695 -2.515 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -6.867 1.985 -4.241 1.00 15.00 H new ATOM 646 N GLU B 116 -11.185 1.546 -0.760 1.00 15.00 N ATOM 647 CA GLU B 116 -11.530 1.737 0.643 1.00 15.00 C ATOM 648 C GLU B 116 -10.843 0.665 1.482 1.00 15.00 C ATOM 649 O GLU B 116 -11.050 -0.534 1.278 1.00 15.00 O ATOM 650 CB GLU B 116 -13.057 1.720 0.856 1.00 15.00 C ATOM 651 CG GLU B 116 -13.776 0.486 0.317 1.00 15.00 C ATOM 652 CD GLU B 116 -13.913 0.487 -1.192 1.00 15.00 C ATOM 653 OE1 GLU B 116 -14.878 1.083 -1.708 1.00 15.00 O ATOM 654 OE2 GLU B 116 -13.052 -0.107 -1.871 1.00 15.00 O1- ATOM 0 H GLU B 116 -11.987 1.410 -1.376 1.00 15.00 H new ATOM 0 HA GLU B 116 -11.178 2.718 0.962 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -13.259 1.801 1.924 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -13.483 2.605 0.383 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -13.232 -0.407 0.625 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -14.768 0.426 0.765 1.00 15.00 H new ATOM 661 N TYR B 117 -10.011 1.091 2.414 1.00 15.00 N ATOM 662 CA TYR B 117 -9.121 0.168 3.085 1.00 15.00 C ATOM 663 C TYR B 117 -9.773 -0.533 4.266 1.00 15.00 C ATOM 664 O TYR B 117 -10.273 0.104 5.192 1.00 15.00 O ATOM 665 CB TYR B 117 -7.852 0.862 3.568 1.00 15.00 C ATOM 666 CG TYR B 117 -6.847 -0.125 4.114 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.882 -0.533 5.440 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.881 -0.674 3.296 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.981 -1.452 5.931 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.984 -1.594 3.778 1.00 15.00 C ATOM 671 CZ TYR B 117 -5.033 -1.979 5.092 1.00 15.00 C ATOM 672 OH TYR B 117 -4.128 -2.898 5.562 1.00 15.00 O ATOM 0 H TYR B 117 -9.934 2.061 2.720 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.869 -0.583 2.336 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -7.405 1.418 2.744 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -8.106 1.588 4.341 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.631 -0.122 6.100 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -5.830 -0.375 2.260 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -6.021 -1.755 6.967 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -4.238 -2.015 3.120 1.00 15.00 H new ATOM 0 HH TYR B 117 -3.529 -3.168 4.835 1.00 15.00 H new ATOM 682 N MET B 118 -9.727 -1.854 4.222 1.00 15.00 N ATOM 683 CA MET B 118 -9.997 -2.684 5.379 1.00 15.00 C ATOM 684 C MET B 118 -9.482 -4.087 5.093 1.00 15.00 C ATOM 685 O MET B 118 -10.111 -4.858 4.372 1.00 15.00 O ATOM 686 CB MET B 118 -11.488 -2.711 5.719 1.00 15.00 C ATOM 687 CG MET B 118 -11.809 -3.501 6.977 1.00 15.00 C ATOM 688 SD MET B 118 -10.983 -2.837 8.438 1.00 15.00 S ATOM 689 CE MET B 118 -11.724 -1.206 8.534 1.00 15.00 C ATOM 0 H MET B 118 -9.500 -2.381 3.378 1.00 15.00 H new ATOM 0 HA MET B 118 -9.486 -2.267 6.247 1.00 15.00 H new ATOM 0 HB2 MET B 118 -11.843 -1.688 5.842 1.00 15.00 H new ATOM 0 HB3 MET B 118 -12.036 -3.140 4.880 1.00 15.00 H new ATOM 0 HG2 MET B 118 -12.887 -3.497 7.140 1.00 15.00 H new ATOM 0 HG3 MET B 118 -11.511 -4.540 6.836 1.00 15.00 H new ATOM 0 HE1 MET B 118 -11.557 -0.789 9.527 1.00 15.00 H new ATOM 0 HE2 MET B 118 -11.270 -0.556 7.786 1.00 15.00 H new ATOM 0 HE3 MET B 118 -12.795 -1.281 8.347 1.00 15.00 H new ATOM 699 N GLU B 119 -8.306 -4.380 5.621 1.00 15.00 N ATOM 700 CA GLU B 119 -7.604 -5.626 5.323 1.00 15.00 C ATOM 701 C GLU B 119 -7.170 -6.287 6.628 1.00 15.00 C ATOM 702 O GLU B 119 -6.293 -7.152 6.638 1.00 15.00 O ATOM 703 CB GLU B 119 -6.381 -5.306 4.450 1.00 15.00 C ATOM 704 CG GLU B 119 -5.651 -6.526 3.887 1.00 15.00 C ATOM 705 CD GLU B 119 -6.424 -7.266 2.809 1.00 15.00 C ATOM 706 OE1 GLU B 119 -7.546 -7.736 3.084 1.00 15.00 O ATOM 707 OE2 GLU B 119 -5.884 -7.411 1.689 1.00 15.00 O1- ATOM 0 H GLU B 119 -7.809 -3.766 6.266 1.00 15.00 H new ATOM 0 HA GLU B 119 -8.259 -6.312 4.787 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -6.701 -4.678 3.619 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -5.676 -4.720 5.040 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -4.693 -6.206 3.478 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -5.435 -7.216 4.703 1.00 15.00 H new ATOM 714 N ALA B 120 -7.830 -5.889 7.716 1.00 15.00 N ATOM 715 CA ALA B 120 -7.462 -6.307 9.067 1.00 15.00 C ATOM 716 C ALA B 120 -6.121 -5.702 9.459 1.00 15.00 C ATOM 717 O ALA B 120 -5.074 -6.199 8.997 1.00 15.00 O ATOM 718 CB ALA B 120 -7.444 -7.827 9.208 1.00 15.00 C ATOM 719 OXT ALA B 120 -6.127 -4.706 10.208 1.00 15.00 O ATOM 0 H ALA B 120 -8.637 -5.266 7.684 1.00 15.00 H new ATOM 0 HA ALA B 120 -8.225 -5.935 9.751 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -7.166 -8.095 10.227 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -8.434 -8.225 8.986 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -6.719 -8.248 8.511 1.00 15.00 H new