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= 0.618 K(o=0.52,f=-1.9!) USER MOD Set 1.2: B 117 TYR OH : rot 20:sc= -0.0933 USER MOD Single : A 15 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00767) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.0113 F(o=-0.76,f=-0.011) USER MOD Single : A 33 ASN : amide:sc= 0.842 K(o=0.84,f=-0.25) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -169:sc=-0.00634 (180deg=-0.166) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.241 USER MOD Single : A 37 THR OG1 : rot 33:sc= -0.261 USER MOD Single : A 38 THR OG1 : rot 112:sc= -0.218 USER MOD Single : B 118 MET CE :methyl 163:sc= -0.0846 (180deg=-0.522) USER MOD ----------------------------------------------------------------- ATOM 40 N PRO A 14 8.488 -1.903 4.386 1.00 15.00 N ATOM 41 CA PRO A 14 8.030 -2.053 5.778 1.00 15.00 C ATOM 42 C PRO A 14 7.223 -3.318 6.050 1.00 15.00 C ATOM 43 O PRO A 14 6.479 -3.797 5.196 1.00 15.00 O ATOM 44 CB PRO A 14 7.119 -0.848 5.946 1.00 15.00 C ATOM 45 CG PRO A 14 7.726 0.206 5.097 1.00 15.00 C ATOM 46 CD PRO A 14 8.375 -0.503 3.940 1.00 15.00 C ATOM 0 HA PRO A 14 8.879 -2.121 6.459 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.101 -1.074 5.629 1.00 15.00 H new ATOM 0 HB3 PRO A 14 7.066 -0.534 6.989 1.00 15.00 H new ATOM 0 HG2 PRO A 14 6.968 0.907 4.747 1.00 15.00 H new ATOM 0 HG3 PRO A 14 8.460 0.784 5.660 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.773 -0.421 3.035 1.00 15.00 H new ATOM 0 HD3 PRO A 14 9.353 -0.078 3.711 1.00 15.00 H new ATOM 54 N LYS A 15 7.321 -3.799 7.284 1.00 15.00 N ATOM 55 CA LYS A 15 6.581 -4.974 7.726 1.00 15.00 C ATOM 56 C LYS A 15 5.086 -4.663 7.816 1.00 15.00 C ATOM 57 O LYS A 15 4.242 -5.562 7.779 1.00 15.00 O ATOM 58 CB LYS A 15 7.115 -5.429 9.091 1.00 15.00 C ATOM 59 CG LYS A 15 6.338 -6.572 9.730 1.00 15.00 C ATOM 60 CD LYS A 15 6.858 -6.882 11.126 1.00 15.00 C ATOM 61 CE LYS A 15 8.256 -7.475 11.085 1.00 15.00 C ATOM 62 NZ LYS A 15 8.239 -8.895 10.649 1.00 15.00 N1+ ATOM 0 H LYS A 15 7.914 -3.387 8.004 1.00 15.00 H new ATOM 0 HA LYS A 15 6.718 -5.776 7.001 1.00 15.00 H new ATOM 0 HB2 LYS A 15 8.155 -5.735 8.975 1.00 15.00 H new ATOM 0 HB3 LYS A 15 7.107 -4.577 9.771 1.00 15.00 H new ATOM 0 HG2 LYS A 15 5.281 -6.311 9.783 1.00 15.00 H new ATOM 0 HG3 LYS A 15 6.416 -7.462 9.105 1.00 15.00 H new ATOM 0 HD2 LYS A 15 6.867 -5.970 11.722 1.00 15.00 H new ATOM 0 HD3 LYS A 15 6.181 -7.579 11.620 1.00 15.00 H new ATOM 0 HE2 LYS A 15 8.878 -6.893 10.405 1.00 15.00 H new ATOM 0 HE3 LYS A 15 8.711 -7.403 12.073 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 9.202 -9.285 10.698 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 7.612 -9.442 11.272 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 7.892 -8.954 9.670 1.00 15.00 H new ATOM 76 N GLY A 16 4.772 -3.379 7.951 1.00 15.00 N ATOM 77 CA GLY A 16 3.394 -2.957 8.079 1.00 15.00 C ATOM 78 C GLY A 16 2.689 -2.835 6.744 1.00 15.00 C ATOM 79 O GLY A 16 1.461 -2.908 6.681 1.00 15.00 O ATOM 0 H GLY A 16 5.454 -2.621 7.974 1.00 15.00 H new ATOM 0 HA2 GLY A 16 2.857 -3.671 8.704 1.00 15.00 H new ATOM 0 HA3 GLY A 16 3.360 -1.996 8.592 1.00 15.00 H new ATOM 83 N TRP A 17 3.465 -2.657 5.679 1.00 15.00 N ATOM 84 CA TRP A 17 2.905 -2.502 4.343 1.00 15.00 C ATOM 85 C TRP A 17 3.067 -3.790 3.540 1.00 15.00 C ATOM 86 O TRP A 17 4.139 -4.390 3.512 1.00 15.00 O ATOM 87 CB TRP A 17 3.569 -1.346 3.586 1.00 15.00 C ATOM 88 CG TRP A 17 3.306 0.025 4.151 1.00 15.00 C ATOM 89 CD1 TRP A 17 3.942 0.600 5.212 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.366 1.008 3.669 1.00 15.00 C ATOM 91 NE1 TRP A 17 3.470 1.867 5.421 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.510 2.146 4.490 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.416 1.052 2.632 1.00 15.00 C ATOM 94 CZ2 TRP A 17 1.758 3.303 4.304 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.676 2.201 2.456 1.00 15.00 C ATOM 96 CH2 TRP A 17 0.852 3.313 3.283 1.00 15.00 C ATOM 0 H TRP A 17 4.484 -2.617 5.717 1.00 15.00 H new ATOM 0 HA TRP A 17 1.845 -2.277 4.461 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.646 -1.514 3.570 1.00 15.00 H new ATOM 0 HB3 TRP A 17 3.227 -1.367 2.551 1.00 15.00 H new ATOM 0 HD1 TRP A 17 4.709 0.123 5.803 1.00 15.00 H new ATOM 0 HE1 TRP A 17 3.785 2.502 6.155 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.269 0.200 1.985 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 1.887 4.162 4.945 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.055 2.243 1.662 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.259 4.199 3.111 1.00 15.00 H new ATOM 107 N GLU A 18 1.995 -4.199 2.891 1.00 15.00 N ATOM 108 CA GLU A 18 2.003 -5.358 2.017 1.00 15.00 C ATOM 109 C GLU A 18 1.759 -4.902 0.578 1.00 15.00 C ATOM 110 O GLU A 18 1.075 -3.905 0.349 1.00 15.00 O ATOM 111 CB GLU A 18 0.923 -6.348 2.473 1.00 15.00 C ATOM 112 CG GLU A 18 0.818 -7.599 1.616 1.00 15.00 C ATOM 113 CD GLU A 18 2.129 -8.358 1.512 1.00 15.00 C ATOM 114 OE1 GLU A 18 2.402 -9.204 2.385 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 2.890 -8.110 0.553 1.00 15.00 O ATOM 0 H GLU A 18 1.089 -3.735 2.955 1.00 15.00 H new ATOM 0 HA GLU A 18 2.969 -5.860 2.063 1.00 15.00 H new ATOM 0 HB2 GLU A 18 1.129 -6.643 3.502 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.042 -5.840 2.474 1.00 15.00 H new ATOM 0 HG2 GLU A 18 0.056 -8.257 2.034 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.485 -7.321 0.616 1.00 15.00 H new ATOM 122 N VAL A 19 2.312 -5.621 -0.383 1.00 15.00 N ATOM 123 CA VAL A 19 2.174 -5.252 -1.784 1.00 15.00 C ATOM 124 C VAL A 19 1.182 -6.176 -2.481 1.00 15.00 C ATOM 125 O VAL A 19 1.534 -7.283 -2.895 1.00 15.00 O ATOM 126 CB VAL A 19 3.527 -5.309 -2.526 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.394 -4.739 -3.930 1.00 15.00 C ATOM 128 CG2 VAL A 19 4.606 -4.578 -1.744 1.00 15.00 C ATOM 0 H VAL A 19 2.862 -6.465 -0.220 1.00 15.00 H new ATOM 0 HA VAL A 19 1.807 -4.226 -1.812 1.00 15.00 H new ATOM 0 HB VAL A 19 3.824 -6.354 -2.610 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.358 -4.788 -4.436 1.00 15.00 H new ATOM 0 HG12 VAL A 19 2.660 -5.319 -4.490 1.00 15.00 H new ATOM 0 HG13 VAL A 19 3.068 -3.701 -3.872 1.00 15.00 H new ATOM 0 HG21 VAL A 19 5.549 -4.633 -2.287 1.00 15.00 H new ATOM 0 HG22 VAL A 19 4.320 -3.534 -1.618 1.00 15.00 H new ATOM 0 HG23 VAL A 19 4.724 -5.043 -0.765 1.00 15.00 H new ATOM 138 N ARG A 20 -0.060 -5.730 -2.590 1.00 15.00 N ATOM 139 CA ARG A 20 -1.097 -6.525 -3.234 1.00 15.00 C ATOM 140 C ARG A 20 -1.384 -5.963 -4.621 1.00 15.00 C ATOM 141 O ARG A 20 -1.313 -4.757 -4.831 1.00 15.00 O ATOM 142 CB ARG A 20 -2.375 -6.521 -2.387 1.00 15.00 C ATOM 143 CG ARG A 20 -3.450 -7.473 -2.901 1.00 15.00 C ATOM 144 CD ARG A 20 -4.704 -7.437 -2.037 1.00 15.00 C ATOM 145 NE ARG A 20 -4.440 -7.850 -0.659 1.00 15.00 N ATOM 146 CZ ARG A 20 -5.322 -7.732 0.335 1.00 15.00 C ATOM 147 NH1 ARG A 20 -6.527 -7.218 0.101 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -5.000 -8.129 1.562 1.00 15.00 N ATOM 0 H ARG A 20 -0.375 -4.824 -2.242 1.00 15.00 H new ATOM 0 HA ARG A 20 -0.749 -7.554 -3.329 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.122 -6.791 -1.362 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -2.780 -5.509 -2.360 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -3.708 -7.208 -3.926 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -3.054 -8.488 -2.924 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -5.115 -6.428 -2.039 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -5.461 -8.090 -2.471 1.00 15.00 H new ATOM 0 HE ARG A 20 -3.527 -8.252 -0.445 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -6.778 -6.913 -0.840 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -7.200 -7.129 0.862 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -4.078 -8.524 1.744 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -5.675 -8.038 2.321 1.00 15.00 H new ATOM 162 N HIS A 21 -1.712 -6.828 -5.564 1.00 15.00 N ATOM 163 CA HIS A 21 -1.997 -6.382 -6.918 1.00 15.00 C ATOM 164 C HIS A 21 -3.499 -6.215 -7.112 1.00 15.00 C ATOM 165 O HIS A 21 -4.275 -7.125 -6.823 1.00 15.00 O ATOM 166 CB HIS A 21 -1.446 -7.380 -7.933 1.00 15.00 C ATOM 167 CG HIS A 21 -1.122 -6.758 -9.255 1.00 15.00 C ATOM 168 ND1 HIS A 21 -2.015 -6.681 -10.296 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.016 -6.178 -9.695 1.00 15.00 C ATOM 170 CE1 HIS A 21 -1.438 -6.077 -11.317 1.00 15.00 C ATOM 171 NE2 HIS A 21 -0.202 -5.761 -10.982 1.00 15.00 N ATOM 0 H HIS A 21 -1.788 -7.835 -5.421 1.00 15.00 H new ATOM 0 HA HIS A 21 -1.512 -5.419 -7.075 1.00 15.00 H new ATOM 0 HB2 HIS A 21 -0.547 -7.843 -7.526 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -2.175 -8.176 -8.082 1.00 15.00 H new ATOM 0 HD2 HIS A 21 0.932 -6.064 -9.134 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -1.902 -5.874 -12.271 1.00 15.00 H new ATOM 0 HE2 HIS A 21 0.476 -5.287 -11.579 1.00 15.00 H new ATOM 180 N ALA A 22 -3.897 -5.051 -7.603 1.00 15.00 N ATOM 181 CA ALA A 22 -5.304 -4.746 -7.821 1.00 15.00 C ATOM 182 C ALA A 22 -5.653 -4.827 -9.306 1.00 15.00 C ATOM 183 O ALA A 22 -4.760 -4.784 -10.157 1.00 15.00 O ATOM 184 CB ALA A 22 -5.622 -3.355 -7.287 1.00 15.00 C ATOM 0 H ALA A 22 -3.260 -4.297 -7.860 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.903 -5.483 -7.286 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -6.676 -3.134 -7.454 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -5.408 -3.317 -6.219 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -5.010 -2.617 -7.806 1.00 15.00 H new ATOM 190 N PRO A 23 -6.960 -4.920 -9.640 1.00 15.00 N ATOM 191 CA PRO A 23 -7.437 -4.918 -11.036 1.00 15.00 C ATOM 192 C PRO A 23 -7.189 -3.579 -11.737 1.00 15.00 C ATOM 193 O PRO A 23 -7.606 -3.367 -12.878 1.00 15.00 O ATOM 194 CB PRO A 23 -8.941 -5.182 -10.906 1.00 15.00 C ATOM 195 CG PRO A 23 -9.286 -4.757 -9.522 1.00 15.00 C ATOM 196 CD PRO A 23 -8.078 -5.063 -8.686 1.00 15.00 C ATOM 0 HA PRO A 23 -6.913 -5.658 -11.641 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -9.507 -4.616 -11.646 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -9.173 -6.235 -11.065 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -9.526 -3.694 -9.488 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -10.161 -5.293 -9.155 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.983 -4.372 -7.848 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -8.123 -6.068 -8.267 1.00 15.00 H new ATOM 204 N ASN A 24 -6.486 -2.692 -11.046 1.00 15.00 N ATOM 205 CA ASN A 24 -6.095 -1.397 -11.588 1.00 15.00 C ATOM 206 C ASN A 24 -4.878 -1.541 -12.491 1.00 15.00 C ATOM 207 O ASN A 24 -4.288 -0.549 -12.910 1.00 15.00 O ATOM 208 CB ASN A 24 -5.803 -0.418 -10.447 1.00 15.00 C ATOM 209 CG ASN A 24 -7.072 0.056 -9.754 1.00 15.00 C ATOM 210 OD1 ASN A 24 -7.492 -0.658 -8.721 1.00 15.00 O flip ATOM 211 ND2 ASN A 24 -7.667 1.059 -10.140 1.00 15.00 N flip ATOM 0 H ASN A 24 -6.169 -2.851 -10.090 1.00 15.00 H new ATOM 0 HA ASN A 24 -6.918 -1.005 -12.185 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -5.151 -0.898 -9.717 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -5.263 0.443 -10.840 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -7.314 1.585 -10.940 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -8.514 1.366 -9.661 1.00 15.00 H new ATOM 218 N GLY A 25 -4.535 -2.790 -12.819 1.00 15.00 N ATOM 219 CA GLY A 25 -3.315 -3.056 -13.553 1.00 15.00 C ATOM 220 C GLY A 25 -2.133 -2.523 -12.791 1.00 15.00 C ATOM 221 O GLY A 25 -1.152 -2.053 -13.367 1.00 15.00 O ATOM 0 H GLY A 25 -5.084 -3.618 -12.587 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -3.203 -4.128 -13.712 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -3.364 -2.591 -14.538 1.00 15.00 H new ATOM 225 N ARG A 26 -2.242 -2.596 -11.475 1.00 15.00 N ATOM 226 CA ARG A 26 -1.329 -1.901 -10.603 1.00 15.00 C ATOM 227 C ARG A 26 -1.247 -2.584 -9.237 1.00 15.00 C ATOM 228 O ARG A 26 -2.255 -3.068 -8.727 1.00 15.00 O ATOM 229 CB ARG A 26 -1.810 -0.456 -10.437 1.00 15.00 C ATOM 230 CG ARG A 26 -0.935 0.361 -9.518 1.00 15.00 C ATOM 231 CD ARG A 26 -0.947 1.824 -9.911 1.00 15.00 C ATOM 232 NE ARG A 26 0.077 2.574 -9.197 1.00 15.00 N ATOM 233 CZ ARG A 26 0.903 3.443 -9.787 1.00 15.00 C ATOM 234 NH1 ARG A 26 0.816 3.659 -11.095 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 1.820 4.080 -9.073 1.00 15.00 N ATOM 0 H ARG A 26 -2.960 -3.135 -10.991 1.00 15.00 H new ATOM 0 HA ARG A 26 -0.333 -1.917 -11.045 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -1.845 0.023 -11.415 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -2.828 -0.461 -10.048 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -1.282 0.255 -8.490 1.00 15.00 H new ATOM 0 HG3 ARG A 26 0.086 -0.019 -9.550 1.00 15.00 H new ATOM 0 HD2 ARG A 26 -0.785 1.915 -10.985 1.00 15.00 H new ATOM 0 HD3 ARG A 26 -1.927 2.251 -9.699 1.00 15.00 H new ATOM 0 HE ARG A 26 0.169 2.428 -8.192 1.00 15.00 H new ATOM 0 HH11 ARG A 26 0.119 3.162 -11.649 1.00 15.00 H new ATOM 0 HH12 ARG A 26 1.446 4.322 -11.545 1.00 15.00 H new ATOM 0 HH21 ARG A 26 1.896 3.907 -8.071 1.00 15.00 H new ATOM 0 HH22 ARG A 26 2.449 4.743 -9.526 1.00 15.00 H new ATOM 249 N PRO A 27 -0.050 -2.627 -8.626 1.00 15.00 N ATOM 250 CA PRO A 27 0.109 -3.046 -7.238 1.00 15.00 C ATOM 251 C PRO A 27 -0.014 -1.863 -6.285 1.00 15.00 C ATOM 252 O PRO A 27 0.596 -0.813 -6.496 1.00 15.00 O ATOM 253 CB PRO A 27 1.544 -3.596 -7.179 1.00 15.00 C ATOM 254 CG PRO A 27 2.155 -3.334 -8.523 1.00 15.00 C ATOM 255 CD PRO A 27 1.253 -2.376 -9.247 1.00 15.00 C ATOM 0 HA PRO A 27 -0.652 -3.769 -6.943 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.115 -3.106 -6.391 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.542 -4.663 -6.955 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.155 -2.913 -8.415 1.00 15.00 H new ATOM 0 HG3 PRO A 27 2.259 -4.262 -9.085 1.00 15.00 H new ATOM 0 HD2 PRO A 27 1.572 -1.342 -9.115 1.00 15.00 H new ATOM 0 HD3 PRO A 27 1.234 -2.570 -10.319 1.00 15.00 H new ATOM 263 N PHE A 28 -0.810 -2.038 -5.246 1.00 15.00 N ATOM 264 CA PHE A 28 -1.021 -0.994 -4.263 1.00 15.00 C ATOM 265 C PHE A 28 -0.419 -1.417 -2.921 1.00 15.00 C ATOM 266 O PHE A 28 -0.545 -2.573 -2.504 1.00 15.00 O ATOM 267 CB PHE A 28 -2.521 -0.666 -4.127 1.00 15.00 C ATOM 268 CG PHE A 28 -3.393 -1.805 -3.661 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.629 -2.904 -4.471 1.00 15.00 C ATOM 270 CD2 PHE A 28 -3.989 -1.764 -2.414 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.438 -3.939 -4.042 1.00 15.00 C ATOM 272 CE2 PHE A 28 -4.801 -2.795 -1.980 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.025 -3.883 -2.795 1.00 15.00 C ATOM 0 H PHE A 28 -1.324 -2.900 -5.062 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.518 -0.086 -4.595 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.632 0.163 -3.429 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -2.889 -0.321 -5.093 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -3.175 -2.952 -5.450 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -3.818 -0.914 -1.770 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -4.611 -4.791 -4.683 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.259 -2.748 -1.003 1.00 15.00 H new ATOM 0 HZ PHE A 28 -5.659 -4.690 -2.458 1.00 15.00 H new ATOM 283 N PHE A 29 0.230 -0.474 -2.258 1.00 15.00 N ATOM 284 CA PHE A 29 0.914 -0.723 -0.996 1.00 15.00 C ATOM 285 C PHE A 29 -0.040 -0.497 0.151 1.00 15.00 C ATOM 286 O PHE A 29 -0.791 0.478 0.141 1.00 15.00 O ATOM 287 CB PHE A 29 2.114 0.216 -0.877 1.00 15.00 C ATOM 288 CG PHE A 29 3.096 0.029 -1.989 1.00 15.00 C ATOM 289 CD1 PHE A 29 4.110 -0.903 -1.877 1.00 15.00 C ATOM 290 CD2 PHE A 29 2.981 0.762 -3.158 1.00 15.00 C ATOM 291 CE1 PHE A 29 5.001 -1.101 -2.912 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.864 0.563 -4.202 1.00 15.00 C ATOM 293 CZ PHE A 29 4.876 -0.372 -4.076 1.00 15.00 C ATOM 0 H PHE A 29 0.299 0.491 -2.580 1.00 15.00 H new ATOM 0 HA PHE A 29 1.263 -1.755 -0.965 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.765 1.249 -0.874 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.613 0.045 0.077 1.00 15.00 H new ATOM 0 HD1 PHE A 29 4.206 -1.482 -0.971 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.194 1.496 -3.255 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.795 -1.826 -2.811 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.765 1.135 -5.113 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.568 -0.531 -4.889 1.00 15.00 H new ATOM 303 N ILE A 30 -0.030 -1.378 1.145 1.00 15.00 N ATOM 304 CA ILE A 30 -1.025 -1.272 2.193 1.00 15.00 C ATOM 305 C ILE A 30 -0.500 -1.469 3.613 1.00 15.00 C ATOM 306 O ILE A 30 0.049 -2.508 3.956 1.00 15.00 O ATOM 307 CB ILE A 30 -2.195 -2.248 1.950 1.00 15.00 C ATOM 308 CG1 ILE A 30 -1.678 -3.671 1.700 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.058 -1.783 0.792 1.00 15.00 C ATOM 310 CD1 ILE A 30 -2.773 -4.703 1.539 1.00 15.00 C ATOM 0 H ILE A 30 0.633 -2.147 1.243 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.362 -0.237 2.132 1.00 15.00 H new ATOM 0 HB ILE A 30 -2.811 -2.262 2.849 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -1.059 -3.670 0.803 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -1.035 -3.964 2.530 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -3.875 -2.488 0.641 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.466 -0.797 1.015 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.454 -1.729 -0.114 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.327 -5.682 1.366 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.379 -4.735 2.445 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.403 -4.436 0.691 1.00 15.00 H new ATOM 322 N ASP A 31 -0.759 -0.466 4.444 1.00 15.00 N ATOM 323 CA ASP A 31 -0.360 -0.460 5.846 1.00 15.00 C ATOM 324 C ASP A 31 -1.485 -0.977 6.731 1.00 15.00 C ATOM 325 O ASP A 31 -2.604 -0.458 6.694 1.00 15.00 O ATOM 326 CB ASP A 31 0.001 0.959 6.274 1.00 15.00 C ATOM 327 CG ASP A 31 0.194 1.086 7.768 1.00 15.00 C ATOM 328 OD1 ASP A 31 1.265 0.697 8.271 1.00 15.00 O ATOM 329 OD2 ASP A 31 -0.736 1.567 8.447 1.00 15.00 O1- ATOM 0 H ASP A 31 -1.258 0.377 4.159 1.00 15.00 H new ATOM 0 HA ASP A 31 0.505 -1.114 5.957 1.00 15.00 H new ATOM 0 HB2 ASP A 31 0.915 1.266 5.766 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.786 1.642 5.954 1.00 15.00 H new ATOM 334 N HIS A 32 -1.182 -1.984 7.539 1.00 15.00 N ATOM 335 CA HIS A 32 -2.178 -2.587 8.424 1.00 15.00 C ATOM 336 C HIS A 32 -2.299 -1.822 9.742 1.00 15.00 C ATOM 337 O HIS A 32 -3.186 -2.106 10.547 1.00 15.00 O ATOM 338 CB HIS A 32 -1.828 -4.047 8.733 1.00 15.00 C ATOM 339 CG HIS A 32 -1.919 -4.981 7.565 1.00 15.00 C ATOM 340 ND1 HIS A 32 -3.084 -5.617 7.194 1.00 15.00 N ATOM 341 CD2 HIS A 32 -0.971 -5.408 6.701 1.00 15.00 C ATOM 342 CE1 HIS A 32 -2.847 -6.397 6.156 1.00 15.00 C ATOM 343 NE2 HIS A 32 -1.569 -6.293 5.833 1.00 15.00 N ATOM 0 H HIS A 32 -0.254 -2.403 7.602 1.00 15.00 H new ATOM 0 HA HIS A 32 -3.131 -2.541 7.897 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.814 -4.085 9.131 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -2.493 -4.406 9.519 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -3.989 -5.503 7.651 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.067 -5.109 6.693 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -3.575 -7.017 5.654 1.00 15.00 H new ATOM 352 N ASN A 33 -1.423 -0.850 9.961 1.00 15.00 N ATOM 353 CA ASN A 33 -1.346 -0.184 11.260 1.00 15.00 C ATOM 354 C ASN A 33 -2.380 0.926 11.392 1.00 15.00 C ATOM 355 O ASN A 33 -2.971 1.107 12.456 1.00 15.00 O ATOM 356 CB ASN A 33 0.050 0.398 11.511 1.00 15.00 C ATOM 357 CG ASN A 33 1.145 -0.653 11.507 1.00 15.00 C ATOM 358 OD1 ASN A 33 1.409 -1.298 12.521 1.00 15.00 O ATOM 359 ND2 ASN A 33 1.814 -0.803 10.375 1.00 15.00 N ATOM 0 H ASN A 33 -0.761 -0.506 9.266 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.555 -0.949 12.008 1.00 15.00 H new ATOM 0 HB2 ASN A 33 0.268 1.144 10.747 1.00 15.00 H new ATOM 0 HB3 ASN A 33 0.054 0.914 12.471 1.00 15.00 H new ATOM 0 HD21 ASN A 33 2.581 -1.473 10.321 1.00 15.00 H new ATOM 0 HD22 ASN A 33 1.563 -0.248 9.557 1.00 15.00 H new ATOM 366 N THR A 34 -2.581 1.681 10.322 1.00 15.00 N ATOM 367 CA THR A 34 -3.469 2.837 10.366 1.00 15.00 C ATOM 368 C THR A 34 -4.586 2.724 9.326 1.00 15.00 C ATOM 369 O THR A 34 -5.383 3.649 9.163 1.00 15.00 O ATOM 370 CB THR A 34 -2.670 4.133 10.112 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.353 4.006 10.670 1.00 15.00 O ATOM 372 CG2 THR A 34 -3.364 5.338 10.735 1.00 15.00 C ATOM 0 H THR A 34 -2.144 1.516 9.415 1.00 15.00 H new ATOM 0 HA THR A 34 -3.919 2.868 11.358 1.00 15.00 H new ATOM 0 HB THR A 34 -2.607 4.287 9.035 1.00 15.00 H new ATOM 0 HG1 THR A 34 -0.847 4.829 10.506 1.00 15.00 H new ATOM 0 HG21 THR A 34 -2.778 6.236 10.540 1.00 15.00 H new ATOM 0 HG22 THR A 34 -4.357 5.451 10.300 1.00 15.00 H new ATOM 0 HG23 THR A 34 -3.454 5.190 11.811 1.00 15.00 H new ATOM 380 N LYS A 35 -4.666 1.568 8.662 1.00 15.00 N ATOM 381 CA LYS A 35 -5.576 1.375 7.536 1.00 15.00 C ATOM 382 C LYS A 35 -5.263 2.374 6.421 1.00 15.00 C ATOM 383 O LYS A 35 -5.991 3.344 6.224 1.00 15.00 O ATOM 384 CB LYS A 35 -7.050 1.514 7.955 1.00 15.00 C ATOM 385 CG LYS A 35 -7.477 0.619 9.111 1.00 15.00 C ATOM 386 CD LYS A 35 -7.183 -0.848 8.846 1.00 15.00 C ATOM 387 CE LYS A 35 -7.911 -1.757 9.829 1.00 15.00 C ATOM 388 NZ LYS A 35 -7.770 -1.297 11.238 1.00 15.00 N1+ ATOM 0 H LYS A 35 -4.105 0.747 8.889 1.00 15.00 H new ATOM 0 HA LYS A 35 -5.425 0.359 7.171 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -7.238 2.552 8.230 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.680 1.294 7.093 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -6.962 0.932 10.019 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -8.545 0.746 9.291 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -7.481 -1.100 7.828 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -6.109 -1.022 8.916 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -8.968 -1.798 9.567 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -7.521 -2.771 9.740 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -8.117 -2.037 11.881 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -6.769 -1.103 11.441 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -8.326 -0.429 11.377 1.00 15.00 H new ATOM 402 N THR A 36 -4.165 2.150 5.713 1.00 15.00 N ATOM 403 CA THR A 36 -3.722 3.090 4.691 1.00 15.00 C ATOM 404 C THR A 36 -3.258 2.356 3.438 1.00 15.00 C ATOM 405 O THR A 36 -2.779 1.228 3.520 1.00 15.00 O ATOM 406 CB THR A 36 -2.562 3.966 5.212 1.00 15.00 C ATOM 407 OG1 THR A 36 -2.686 4.162 6.627 1.00 15.00 O ATOM 408 CG2 THR A 36 -2.551 5.321 4.516 1.00 15.00 C ATOM 0 H THR A 36 -3.567 1.331 5.826 1.00 15.00 H new ATOM 0 HA THR A 36 -4.574 3.724 4.445 1.00 15.00 H new ATOM 0 HB THR A 36 -1.627 3.449 4.995 1.00 15.00 H new ATOM 0 HG1 THR A 36 -1.944 4.717 6.947 1.00 15.00 H new ATOM 0 HG21 THR A 36 -1.725 5.920 4.900 1.00 15.00 H new ATOM 0 HG22 THR A 36 -2.427 5.178 3.443 1.00 15.00 H new ATOM 0 HG23 THR A 36 -3.492 5.836 4.707 1.00 15.00 H new ATOM 416 N THR A 37 -3.410 2.990 2.283 1.00 15.00 N ATOM 417 CA THR A 37 -2.968 2.403 1.028 1.00 15.00 C ATOM 418 C THR A 37 -2.377 3.476 0.109 1.00 15.00 C ATOM 419 O THR A 37 -2.813 4.630 0.124 1.00 15.00 O ATOM 420 CB THR A 37 -4.126 1.668 0.312 1.00 15.00 C ATOM 421 OG1 THR A 37 -3.652 1.058 -0.896 1.00 15.00 O ATOM 422 CG2 THR A 37 -5.273 2.615 -0.009 1.00 15.00 C ATOM 0 H THR A 37 -3.837 3.912 2.191 1.00 15.00 H new ATOM 0 HA THR A 37 -2.194 1.672 1.260 1.00 15.00 H new ATOM 0 HB THR A 37 -4.498 0.899 0.988 1.00 15.00 H new ATOM 0 HG1 THR A 37 -2.722 0.773 -0.775 1.00 15.00 H new ATOM 0 HG21 THR A 37 -6.069 2.065 -0.511 1.00 15.00 H new ATOM 0 HG22 THR A 37 -5.658 3.047 0.915 1.00 15.00 H new ATOM 0 HG23 THR A 37 -4.915 3.412 -0.661 1.00 15.00 H new ATOM 430 N THR A 38 -1.362 3.099 -0.662 1.00 15.00 N ATOM 431 CA THR A 38 -0.708 4.022 -1.580 1.00 15.00 C ATOM 432 C THR A 38 -0.475 3.367 -2.936 1.00 15.00 C ATOM 433 O THR A 38 -0.221 2.171 -3.017 1.00 15.00 O ATOM 434 CB THR A 38 0.647 4.508 -1.020 1.00 15.00 C ATOM 435 OG1 THR A 38 1.535 3.400 -0.836 1.00 15.00 O ATOM 436 CG2 THR A 38 0.469 5.222 0.308 1.00 15.00 C ATOM 0 H THR A 38 -0.974 2.156 -0.668 1.00 15.00 H new ATOM 0 HA THR A 38 -1.372 4.878 -1.698 1.00 15.00 H new ATOM 0 HB THR A 38 1.069 5.206 -1.743 1.00 15.00 H new ATOM 0 HG1 THR A 38 2.272 3.461 -1.480 1.00 15.00 H new ATOM 0 HG21 THR A 38 1.440 5.552 0.677 1.00 15.00 H new ATOM 0 HG22 THR A 38 -0.181 6.087 0.172 1.00 15.00 H new ATOM 0 HG23 THR A 38 0.019 4.540 1.030 1.00 15.00 H new ATOM 444 N TRP A 39 -0.576 4.145 -4.001 1.00 15.00 N ATOM 445 CA TRP A 39 -0.220 3.653 -5.325 1.00 15.00 C ATOM 446 C TRP A 39 1.257 3.905 -5.573 1.00 15.00 C ATOM 447 O TRP A 39 1.851 3.380 -6.512 1.00 15.00 O ATOM 448 CB TRP A 39 -1.073 4.323 -6.408 1.00 15.00 C ATOM 449 CG TRP A 39 -2.529 4.010 -6.278 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.496 4.833 -5.782 1.00 15.00 C ATOM 451 CD2 TRP A 39 -3.182 2.782 -6.634 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.712 4.198 -5.805 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.547 2.939 -6.323 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.754 1.564 -7.188 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -5.480 1.931 -6.536 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -3.688 0.569 -7.398 1.00 15.00 C ATOM 457 CH2 TRP A 39 -5.035 0.758 -7.074 1.00 15.00 C ATOM 0 H TRP A 39 -0.899 5.112 -3.978 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.415 2.582 -5.370 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.933 5.403 -6.358 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.724 4.002 -7.389 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -3.329 5.838 -5.423 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.595 4.598 -5.488 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.716 1.409 -7.444 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -6.521 2.071 -6.285 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -3.372 -0.373 -7.821 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -5.739 -0.041 -7.253 1.00 15.00 H new ATOM 468 N GLU A 40 1.832 4.721 -4.710 1.00 15.00 N ATOM 469 CA GLU A 40 3.238 5.058 -4.768 1.00 15.00 C ATOM 470 C GLU A 40 3.973 4.370 -3.626 1.00 15.00 C ATOM 471 O GLU A 40 3.448 4.273 -2.516 1.00 15.00 O ATOM 472 CB GLU A 40 3.396 6.577 -4.668 1.00 15.00 C ATOM 473 CG GLU A 40 2.753 7.164 -3.420 1.00 15.00 C ATOM 474 CD GLU A 40 2.686 8.674 -3.443 1.00 15.00 C ATOM 475 OE1 GLU A 40 1.763 9.221 -4.085 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 3.548 9.322 -2.821 1.00 15.00 O ATOM 0 H GLU A 40 1.331 5.171 -3.944 1.00 15.00 H new ATOM 0 HA GLU A 40 3.664 4.718 -5.712 1.00 15.00 H new ATOM 0 HB2 GLU A 40 4.457 6.827 -4.674 1.00 15.00 H new ATOM 0 HB3 GLU A 40 2.954 7.041 -5.550 1.00 15.00 H new ATOM 0 HG2 GLU A 40 1.745 6.763 -3.315 1.00 15.00 H new ATOM 0 HG3 GLU A 40 3.316 6.844 -2.543 1.00 15.00 H new ATOM 483 N ASP A 41 5.171 3.883 -3.901 1.00 15.00 N ATOM 484 CA ASP A 41 6.001 3.277 -2.865 1.00 15.00 C ATOM 485 C ASP A 41 6.419 4.321 -1.838 1.00 15.00 C ATOM 486 O ASP A 41 7.111 5.286 -2.171 1.00 15.00 O ATOM 487 CB ASP A 41 7.242 2.624 -3.477 1.00 15.00 C ATOM 488 CG ASP A 41 8.307 2.337 -2.437 1.00 15.00 C ATOM 489 OD1 ASP A 41 7.989 1.691 -1.418 1.00 15.00 O1- ATOM 490 OD2 ASP A 41 9.457 2.790 -2.623 1.00 15.00 O ATOM 0 H ASP A 41 5.593 3.894 -4.830 1.00 15.00 H new ATOM 0 HA ASP A 41 5.411 2.507 -2.368 1.00 15.00 H new ATOM 0 HB2 ASP A 41 6.957 1.694 -3.969 1.00 15.00 H new ATOM 0 HB3 ASP A 41 7.654 3.278 -4.246 1.00 15.00 H new ATOM 495 N PRO A 42 5.998 4.158 -0.574 1.00 15.00 N ATOM 496 CA PRO A 42 6.349 5.091 0.495 1.00 15.00 C ATOM 497 C PRO A 42 7.820 5.036 0.873 1.00 15.00 C ATOM 498 O PRO A 42 8.286 5.859 1.641 1.00 15.00 O ATOM 499 CB PRO A 42 5.496 4.641 1.671 1.00 15.00 C ATOM 500 CG PRO A 42 5.276 3.200 1.416 1.00 15.00 C ATOM 501 CD PRO A 42 5.125 3.073 -0.074 1.00 15.00 C ATOM 0 HA PRO A 42 6.172 6.121 0.186 1.00 15.00 H new ATOM 0 HB2 PRO A 42 6.005 4.806 2.621 1.00 15.00 H new ATOM 0 HB3 PRO A 42 4.554 5.188 1.715 1.00 15.00 H new ATOM 0 HG2 PRO A 42 6.115 2.605 1.777 1.00 15.00 H new ATOM 0 HG3 PRO A 42 4.385 2.842 1.932 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.446 2.095 -0.433 1.00 15.00 H new ATOM 0 HD3 PRO A 42 4.090 3.205 -0.390 1.00 15.00 H new ATOM 618 N PRO B 114 -8.675 4.572 -5.927 1.00 15.00 N ATOM 619 CA PRO B 114 -8.147 4.193 -4.610 1.00 15.00 C ATOM 620 C PRO B 114 -9.094 3.260 -3.853 1.00 15.00 C ATOM 621 O PRO B 114 -10.286 3.545 -3.710 1.00 15.00 O ATOM 622 CB PRO B 114 -8.010 5.531 -3.874 1.00 15.00 C ATOM 623 CG PRO B 114 -8.930 6.459 -4.588 1.00 15.00 C ATOM 624 CD PRO B 114 -8.918 6.022 -6.024 1.00 15.00 C ATOM 0 HA PRO B 114 -7.209 3.644 -4.692 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -8.284 5.434 -2.824 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -6.983 5.894 -3.903 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -9.936 6.409 -4.172 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -8.596 7.492 -4.491 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -9.864 6.240 -6.520 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -8.136 6.525 -6.593 1.00 15.00 H new ATOM 632 N PRO B 115 -8.573 2.131 -3.360 1.00 15.00 N ATOM 633 CA PRO B 115 -9.362 1.139 -2.635 1.00 15.00 C ATOM 634 C PRO B 115 -9.579 1.530 -1.178 1.00 15.00 C ATOM 635 O PRO B 115 -8.657 1.988 -0.504 1.00 15.00 O ATOM 636 CB PRO B 115 -8.508 -0.140 -2.722 1.00 15.00 C ATOM 637 CG PRO B 115 -7.286 0.221 -3.511 1.00 15.00 C ATOM 638 CD PRO B 115 -7.174 1.716 -3.463 1.00 15.00 C ATOM 0 HA PRO B 115 -10.361 1.028 -3.058 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -8.238 -0.495 -1.728 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -9.061 -0.944 -3.208 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.398 -0.248 -3.087 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -7.371 -0.129 -4.540 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.586 2.052 -2.609 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -6.696 2.117 -4.357 1.00 15.00 H new ATOM 646 N GLU B 116 -10.801 1.351 -0.701 1.00 15.00 N ATOM 647 CA GLU B 116 -11.116 1.559 0.701 1.00 15.00 C ATOM 648 C GLU B 116 -10.392 0.514 1.544 1.00 15.00 C ATOM 649 O GLU B 116 -10.556 -0.692 1.334 1.00 15.00 O ATOM 650 CB GLU B 116 -12.633 1.490 0.934 1.00 15.00 C ATOM 651 CG GLU B 116 -13.313 0.270 0.316 1.00 15.00 C ATOM 652 CD GLU B 116 -13.738 0.488 -1.125 1.00 15.00 C ATOM 653 OE1 GLU B 116 -12.880 0.409 -2.033 1.00 15.00 O1- ATOM 654 OE2 GLU B 116 -14.939 0.732 -1.359 1.00 15.00 O ATOM 0 H GLU B 116 -11.595 1.060 -1.271 1.00 15.00 H new ATOM 0 HA GLU B 116 -10.780 2.552 0.998 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -12.824 1.492 2.007 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -13.092 2.391 0.527 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -12.632 -0.580 0.363 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -14.189 0.010 0.911 1.00 15.00 H new ATOM 661 N TYR B 117 -9.586 0.966 2.491 1.00 15.00 N ATOM 662 CA TYR B 117 -8.740 0.049 3.231 1.00 15.00 C ATOM 663 C TYR B 117 -9.451 -0.517 4.448 1.00 15.00 C ATOM 664 O TYR B 117 -9.875 0.219 5.339 1.00 15.00 O ATOM 665 CB TYR B 117 -7.438 0.712 3.690 1.00 15.00 C ATOM 666 CG TYR B 117 -6.428 -0.296 4.200 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.571 -0.894 5.448 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.344 -0.665 3.428 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.661 -1.823 5.906 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.434 -1.595 3.882 1.00 15.00 C ATOM 671 CZ TYR B 117 -4.594 -2.169 5.118 1.00 15.00 C ATOM 672 OH TYR B 117 -3.682 -3.096 5.565 1.00 15.00 O ATOM 0 H TYR B 117 -9.501 1.946 2.761 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.505 -0.761 2.540 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -7.004 1.269 2.860 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -7.658 1.433 4.477 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.412 -0.625 6.070 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -5.207 -0.218 2.454 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -5.788 -2.275 6.879 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -3.593 -1.873 3.264 1.00 15.00 H new ATOM 0 HH TYR B 117 -4.084 -3.632 6.280 1.00 15.00 H new ATOM 682 N MET B 118 -9.560 -1.833 4.476 1.00 15.00 N ATOM 683 CA MET B 118 -9.928 -2.551 5.682 1.00 15.00 C ATOM 684 C MET B 118 -9.394 -3.971 5.603 1.00 15.00 C ATOM 685 O MET B 118 -10.042 -4.879 5.084 1.00 15.00 O ATOM 686 CB MET B 118 -11.440 -2.540 5.917 1.00 15.00 C ATOM 687 CG MET B 118 -11.867 -3.270 7.183 1.00 15.00 C ATOM 688 SD MET B 118 -13.634 -3.127 7.512 1.00 15.00 S ATOM 689 CE MET B 118 -14.312 -3.903 6.047 1.00 15.00 C ATOM 0 H MET B 118 -9.397 -2.432 3.667 1.00 15.00 H new ATOM 0 HA MET B 118 -9.479 -2.044 6.536 1.00 15.00 H new ATOM 0 HB2 MET B 118 -11.783 -1.507 5.970 1.00 15.00 H new ATOM 0 HB3 MET B 118 -11.935 -2.996 5.060 1.00 15.00 H new ATOM 0 HG2 MET B 118 -11.603 -4.324 7.096 1.00 15.00 H new ATOM 0 HG3 MET B 118 -11.311 -2.871 8.032 1.00 15.00 H new ATOM 0 HE1 MET B 118 -15.355 -4.166 6.224 1.00 15.00 H new ATOM 0 HE2 MET B 118 -14.250 -3.211 5.207 1.00 15.00 H new ATOM 0 HE3 MET B 118 -13.744 -4.805 5.817 1.00 15.00 H new ATOM 699 N GLU B 119 -8.171 -4.123 6.065 1.00 15.00 N ATOM 700 CA GLU B 119 -7.468 -5.395 6.009 1.00 15.00 C ATOM 701 C GLU B 119 -6.915 -5.750 7.377 1.00 15.00 C ATOM 702 O GLU B 119 -5.944 -5.144 7.841 1.00 15.00 O ATOM 703 CB GLU B 119 -6.327 -5.335 4.989 1.00 15.00 C ATOM 704 CG GLU B 119 -6.788 -5.269 3.543 1.00 15.00 C ATOM 705 CD GLU B 119 -7.351 -6.587 3.056 1.00 15.00 C ATOM 706 OE1 GLU B 119 -6.878 -7.646 3.519 1.00 15.00 O1- ATOM 707 OE2 GLU B 119 -8.247 -6.575 2.189 1.00 15.00 O ATOM 0 H GLU B 119 -7.632 -3.369 6.491 1.00 15.00 H new ATOM 0 HA GLU B 119 -8.176 -6.164 5.699 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -5.710 -4.462 5.202 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -5.693 -6.213 5.117 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -7.547 -4.493 3.442 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -5.949 -4.979 2.910 1.00 15.00 H new ATOM 714 N ALA B 120 -7.556 -6.702 8.027 1.00 15.00 N ATOM 715 CA ALA B 120 -7.118 -7.155 9.334 1.00 15.00 C ATOM 716 C ALA B 120 -6.234 -8.384 9.197 1.00 15.00 C ATOM 717 O ALA B 120 -4.999 -8.236 9.264 1.00 15.00 O ATOM 718 CB ALA B 120 -8.316 -7.454 10.221 1.00 15.00 C ATOM 719 OXT ALA B 120 -6.779 -9.488 8.999 1.00 15.00 O ATOM 0 H ALA B 120 -8.384 -7.178 7.670 1.00 15.00 H new ATOM 0 HA ALA B 120 -6.535 -6.361 9.801 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -7.970 -7.793 11.198 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -8.914 -6.551 10.341 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -8.924 -8.233 9.761 1.00 15.00 H new