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= -0.701 K(o=-2.7,f=-10!) USER MOD Set 1.2: B 117 TYR OH : rot 58:sc= -2.02! USER MOD Single : A 15 LYS NZ :NH3+ -171:sc=-0.00954 (180deg=-0.121) 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 F(o=-1.7,f=0) USER MOD Single : A 33 ASN : amide:sc= 1.06 K(o=1.1,f=-0.38) USER MOD Single : A 34 THR OG1 : rot -34:sc= 0.973 USER MOD Single : A 35 LYS NZ :NH3+ -165:sc= 0.629 (180deg=0.445) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 51:sc= 0.289 USER MOD Single : A 38 THR OG1 : rot -83:sc= 1.24 USER MOD Single : B 118 MET CE :methyl 163:sc= -0.113 (180deg=-0.493) USER MOD ----------------------------------------------------------------- ATOM 40 N PRO A 14 9.170 -0.893 3.345 1.00 15.00 N ATOM 41 CA PRO A 14 8.958 -0.777 4.794 1.00 15.00 C ATOM 42 C PRO A 14 8.223 -1.954 5.434 1.00 15.00 C ATOM 43 O PRO A 14 7.180 -2.398 4.944 1.00 15.00 O ATOM 44 CB PRO A 14 8.085 0.469 4.855 1.00 15.00 C ATOM 45 CG PRO A 14 8.658 1.358 3.812 1.00 15.00 C ATOM 46 CD PRO A 14 9.136 0.442 2.711 1.00 15.00 C ATOM 0 HA PRO A 14 9.901 -0.745 5.340 1.00 15.00 H new ATOM 0 HB2 PRO A 14 7.040 0.235 4.651 1.00 15.00 H new ATOM 0 HB3 PRO A 14 8.121 0.934 5.840 1.00 15.00 H new ATOM 0 HG2 PRO A 14 7.910 2.059 3.441 1.00 15.00 H new ATOM 0 HG3 PRO A 14 9.480 1.951 4.212 1.00 15.00 H new ATOM 0 HD2 PRO A 14 8.461 0.460 1.855 1.00 15.00 H new ATOM 0 HD3 PRO A 14 10.120 0.736 2.347 1.00 15.00 H new ATOM 54 N LYS A 15 8.779 -2.453 6.531 1.00 15.00 N ATOM 55 CA LYS A 15 8.111 -3.458 7.342 1.00 15.00 C ATOM 56 C LYS A 15 6.814 -2.873 7.890 1.00 15.00 C ATOM 57 O LYS A 15 6.834 -1.880 8.619 1.00 15.00 O ATOM 58 CB LYS A 15 9.042 -3.899 8.483 1.00 15.00 C ATOM 59 CG LYS A 15 8.596 -5.146 9.242 1.00 15.00 C ATOM 60 CD LYS A 15 7.430 -4.880 10.183 1.00 15.00 C ATOM 61 CE LYS A 15 7.781 -3.848 11.248 1.00 15.00 C ATOM 62 NZ LYS A 15 8.901 -4.296 12.116 1.00 15.00 N1+ ATOM 0 H LYS A 15 9.696 -2.175 6.879 1.00 15.00 H new ATOM 0 HA LYS A 15 7.873 -4.333 6.738 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.035 -4.080 8.071 1.00 15.00 H new ATOM 0 HB3 LYS A 15 9.136 -3.076 9.192 1.00 15.00 H new ATOM 0 HG2 LYS A 15 8.311 -5.918 8.527 1.00 15.00 H new ATOM 0 HG3 LYS A 15 9.437 -5.537 9.815 1.00 15.00 H new ATOM 0 HD2 LYS A 15 6.572 -4.531 9.608 1.00 15.00 H new ATOM 0 HD3 LYS A 15 7.133 -5.812 10.665 1.00 15.00 H new ATOM 0 HE2 LYS A 15 8.051 -2.908 10.766 1.00 15.00 H new ATOM 0 HE3 LYS A 15 6.903 -3.650 11.863 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 9.005 -3.638 12.915 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 8.700 -5.250 12.477 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.782 -4.313 11.564 1.00 15.00 H new ATOM 76 N GLY A 16 5.694 -3.478 7.527 1.00 15.00 N ATOM 77 CA GLY A 16 4.406 -2.958 7.929 1.00 15.00 C ATOM 78 C GLY A 16 3.542 -2.639 6.729 1.00 15.00 C ATOM 79 O GLY A 16 2.338 -2.409 6.858 1.00 15.00 O ATOM 0 H GLY A 16 5.655 -4.324 6.958 1.00 15.00 H new ATOM 0 HA2 GLY A 16 3.899 -3.687 8.561 1.00 15.00 H new ATOM 0 HA3 GLY A 16 4.546 -2.058 8.528 1.00 15.00 H new ATOM 83 N TRP A 17 4.171 -2.618 5.561 1.00 15.00 N ATOM 84 CA TRP A 17 3.465 -2.393 4.313 1.00 15.00 C ATOM 85 C TRP A 17 3.408 -3.677 3.491 1.00 15.00 C ATOM 86 O TRP A 17 4.435 -4.266 3.147 1.00 15.00 O ATOM 87 CB TRP A 17 4.129 -1.284 3.500 1.00 15.00 C ATOM 88 CG TRP A 17 3.881 0.101 4.020 1.00 15.00 C ATOM 89 CD1 TRP A 17 4.590 0.722 5.002 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.883 1.050 3.579 1.00 15.00 C ATOM 91 NE1 TRP A 17 4.126 1.998 5.190 1.00 15.00 N ATOM 92 CE2 TRP A 17 3.081 2.226 4.335 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.844 1.042 2.619 1.00 15.00 C ATOM 94 CZ2 TRP A 17 2.300 3.368 4.162 1.00 15.00 C ATOM 95 CZ3 TRP A 17 1.078 2.173 2.462 1.00 15.00 C ATOM 96 CH2 TRP A 17 1.311 3.325 3.221 1.00 15.00 C ATOM 0 H TRP A 17 5.176 -2.755 5.455 1.00 15.00 H new ATOM 0 HA TRP A 17 2.449 -2.082 4.556 1.00 15.00 H new ATOM 0 HB2 TRP A 17 5.204 -1.462 3.476 1.00 15.00 H new ATOM 0 HB3 TRP A 17 3.773 -1.342 2.471 1.00 15.00 H new ATOM 0 HD1 TRP A 17 5.402 0.273 5.554 1.00 15.00 H new ATOM 0 HE1 TRP A 17 4.500 2.670 5.860 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.656 0.163 2.020 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 2.471 4.256 4.752 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 0.278 2.172 1.736 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.696 4.198 3.060 1.00 15.00 H new ATOM 107 N GLU A 18 2.193 -4.082 3.193 1.00 15.00 N ATOM 108 CA GLU A 18 1.903 -5.258 2.395 1.00 15.00 C ATOM 109 C GLU A 18 1.823 -4.888 0.919 1.00 15.00 C ATOM 110 O GLU A 18 1.448 -3.767 0.578 1.00 15.00 O ATOM 111 CB GLU A 18 0.557 -5.831 2.840 1.00 15.00 C ATOM 112 CG GLU A 18 0.631 -6.844 3.965 1.00 15.00 C ATOM 113 CD GLU A 18 1.478 -6.411 5.148 1.00 15.00 C ATOM 114 OE1 GLU A 18 2.714 -6.586 5.100 1.00 15.00 O ATOM 115 OE2 GLU A 18 0.903 -5.930 6.144 1.00 15.00 O1- ATOM 0 H GLU A 18 1.356 -3.591 3.506 1.00 15.00 H new ATOM 0 HA GLU A 18 2.696 -5.993 2.533 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.085 -5.008 3.154 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.077 -6.299 1.981 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -0.380 -7.053 4.315 1.00 15.00 H new ATOM 0 HG3 GLU A 18 1.031 -7.778 3.570 1.00 15.00 H new ATOM 122 N VAL A 19 2.168 -5.816 0.041 1.00 15.00 N ATOM 123 CA VAL A 19 1.952 -5.596 -1.379 1.00 15.00 C ATOM 124 C VAL A 19 0.695 -6.332 -1.836 1.00 15.00 C ATOM 125 O VAL A 19 0.646 -7.562 -1.920 1.00 15.00 O ATOM 126 CB VAL A 19 3.186 -5.975 -2.242 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.553 -7.447 -2.112 1.00 15.00 C ATOM 128 CG2 VAL A 19 2.949 -5.609 -3.698 1.00 15.00 C ATOM 0 H VAL A 19 2.591 -6.713 0.280 1.00 15.00 H new ATOM 0 HA VAL A 19 1.806 -4.526 -1.528 1.00 15.00 H new ATOM 0 HB VAL A 19 4.032 -5.401 -1.864 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.422 -7.662 -2.734 1.00 15.00 H new ATOM 0 HG12 VAL A 19 3.787 -7.673 -1.072 1.00 15.00 H new ATOM 0 HG13 VAL A 19 2.713 -8.061 -2.437 1.00 15.00 H new ATOM 0 HG21 VAL A 19 3.824 -5.881 -4.289 1.00 15.00 H new ATOM 0 HG22 VAL A 19 2.077 -6.147 -4.071 1.00 15.00 H new ATOM 0 HG23 VAL A 19 2.776 -4.536 -3.780 1.00 15.00 H new ATOM 138 N ARG A 20 -0.340 -5.552 -2.079 1.00 15.00 N ATOM 139 CA ARG A 20 -1.634 -6.070 -2.481 1.00 15.00 C ATOM 140 C ARG A 20 -1.836 -5.814 -3.967 1.00 15.00 C ATOM 141 O ARG A 20 -1.787 -4.674 -4.413 1.00 15.00 O ATOM 142 CB ARG A 20 -2.719 -5.363 -1.670 1.00 15.00 C ATOM 143 CG ARG A 20 -3.592 -6.274 -0.811 1.00 15.00 C ATOM 144 CD ARG A 20 -4.597 -7.060 -1.630 1.00 15.00 C ATOM 145 NE ARG A 20 -5.656 -7.620 -0.788 1.00 15.00 N ATOM 146 CZ ARG A 20 -6.404 -8.667 -1.128 1.00 15.00 C ATOM 147 NH1 ARG A 20 -6.177 -9.309 -2.270 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -7.379 -9.076 -0.326 1.00 15.00 N ATOM 0 H ARG A 20 -0.307 -4.535 -2.003 1.00 15.00 H new ATOM 0 HA ARG A 20 -1.687 -7.143 -2.298 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.243 -4.627 -1.022 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -3.363 -4.814 -2.357 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -2.956 -6.967 -0.261 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -4.122 -5.672 -0.072 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -5.038 -6.411 -2.387 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -4.087 -7.865 -2.158 1.00 15.00 H new ATOM 0 HE ARG A 20 -5.831 -7.180 0.115 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -5.428 -8.999 -2.889 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -6.752 -10.111 -2.527 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -7.556 -8.588 0.552 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -7.952 -9.879 -0.588 1.00 15.00 H new ATOM 162 N HIS A 21 -2.041 -6.857 -4.744 1.00 15.00 N ATOM 163 CA HIS A 21 -2.175 -6.681 -6.179 1.00 15.00 C ATOM 164 C HIS A 21 -3.633 -6.456 -6.561 1.00 15.00 C ATOM 165 O HIS A 21 -4.489 -7.299 -6.302 1.00 15.00 O ATOM 166 CB HIS A 21 -1.613 -7.883 -6.933 1.00 15.00 C ATOM 167 CG HIS A 21 -1.117 -7.526 -8.298 1.00 15.00 C ATOM 168 ND1 HIS A 21 -1.885 -7.628 -9.438 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.079 -7.034 -8.695 1.00 15.00 C ATOM 170 CE1 HIS A 21 -1.185 -7.208 -10.475 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.007 -6.842 -10.052 1.00 15.00 N ATOM 0 H HIS A 21 -2.118 -7.820 -4.416 1.00 15.00 H new ATOM 0 HA HIS A 21 -1.600 -5.799 -6.461 1.00 15.00 H new ATOM 0 HB2 HIS A 21 -0.797 -8.319 -6.357 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -2.386 -8.647 -7.020 1.00 15.00 H new ATOM 0 HD2 HIS A 21 0.931 -6.831 -8.063 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -1.531 -7.171 -11.497 1.00 15.00 H new ATOM 0 HE2 HIS A 21 0.756 -6.475 -10.639 1.00 15.00 H new ATOM 180 N ALA A 22 -3.906 -5.312 -7.175 1.00 15.00 N ATOM 181 CA ALA A 22 -5.258 -4.961 -7.587 1.00 15.00 C ATOM 182 C ALA A 22 -5.472 -5.268 -9.066 1.00 15.00 C ATOM 183 O ALA A 22 -4.507 -5.395 -9.822 1.00 15.00 O ATOM 184 CB ALA A 22 -5.514 -3.482 -7.326 1.00 15.00 C ATOM 0 H ALA A 22 -3.203 -4.607 -7.400 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.959 -5.559 -7.004 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -6.527 -3.228 -7.637 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -5.398 -3.275 -6.262 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.800 -2.884 -7.892 1.00 15.00 H new ATOM 190 N PRO A 23 -6.745 -5.369 -9.501 1.00 15.00 N ATOM 191 CA PRO A 23 -7.099 -5.547 -10.921 1.00 15.00 C ATOM 192 C PRO A 23 -6.790 -4.303 -11.762 1.00 15.00 C ATOM 193 O PRO A 23 -7.234 -4.176 -12.903 1.00 15.00 O ATOM 194 CB PRO A 23 -8.607 -5.813 -10.884 1.00 15.00 C ATOM 195 CG PRO A 23 -9.074 -5.203 -9.610 1.00 15.00 C ATOM 196 CD PRO A 23 -7.941 -5.355 -8.637 1.00 15.00 C ATOM 0 HA PRO A 23 -6.525 -6.349 -11.385 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -9.108 -5.366 -11.743 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -8.820 -6.882 -10.911 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -9.329 -4.153 -9.751 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -9.971 -5.702 -9.245 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.911 -4.531 -7.924 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -8.029 -6.275 -8.059 1.00 15.00 H new ATOM 204 N ASN A 24 -6.009 -3.401 -11.183 1.00 15.00 N ATOM 205 CA ASN A 24 -5.524 -2.215 -11.877 1.00 15.00 C ATOM 206 C ASN A 24 -4.276 -2.556 -12.673 1.00 15.00 C ATOM 207 O ASN A 24 -3.624 -1.673 -13.236 1.00 15.00 O ATOM 208 CB ASN A 24 -5.223 -1.098 -10.872 1.00 15.00 C ATOM 209 CG ASN A 24 -6.484 -0.492 -10.279 1.00 15.00 C ATOM 210 OD1 ASN A 24 -6.943 -1.034 -9.161 1.00 15.00 O flip ATOM 211 ND2 ASN A 24 -7.037 0.461 -10.817 1.00 15.00 N flip ATOM 0 H ASN A 24 -5.693 -3.471 -10.216 1.00 15.00 H new ATOM 0 HA ASN A 24 -6.296 -1.866 -12.562 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -4.602 -1.494 -10.069 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -4.645 -0.316 -11.365 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -6.655 0.853 -11.678 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -7.879 0.862 -10.404 1.00 15.00 H new ATOM 218 N GLY A 25 -3.968 -3.854 -12.743 1.00 15.00 N ATOM 219 CA GLY A 25 -2.709 -4.295 -13.305 1.00 15.00 C ATOM 220 C GLY A 25 -1.569 -3.716 -12.512 1.00 15.00 C ATOM 221 O GLY A 25 -0.471 -3.511 -13.021 1.00 15.00 O ATOM 0 H GLY A 25 -4.575 -4.606 -12.417 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -2.656 -5.384 -13.294 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -2.636 -3.983 -14.347 1.00 15.00 H new ATOM 225 N ARG A 26 -1.847 -3.459 -11.245 1.00 15.00 N ATOM 226 CA ARG A 26 -0.961 -2.684 -10.415 1.00 15.00 C ATOM 227 C ARG A 26 -1.072 -3.122 -8.956 1.00 15.00 C ATOM 228 O ARG A 26 -2.176 -3.357 -8.458 1.00 15.00 O ATOM 229 CB ARG A 26 -1.325 -1.202 -10.550 1.00 15.00 C ATOM 230 CG ARG A 26 -0.447 -0.287 -9.726 1.00 15.00 C ATOM 231 CD ARG A 26 -0.515 1.143 -10.226 1.00 15.00 C ATOM 232 NE ARG A 26 0.381 2.009 -9.474 1.00 15.00 N ATOM 233 CZ ARG A 26 0.756 3.222 -9.875 1.00 15.00 C ATOM 234 NH1 ARG A 26 0.291 3.722 -11.011 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 1.602 3.933 -9.142 1.00 15.00 N ATOM 0 H ARG A 26 -2.690 -3.783 -10.771 1.00 15.00 H new ATOM 0 HA ARG A 26 0.068 -2.842 -10.738 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -1.254 -0.913 -11.599 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -2.364 -1.063 -10.250 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -0.759 -0.324 -8.682 1.00 15.00 H new ATOM 0 HG3 ARG A 26 0.584 -0.639 -9.764 1.00 15.00 H new ATOM 0 HD2 ARG A 26 -0.252 1.174 -11.283 1.00 15.00 H new ATOM 0 HD3 ARG A 26 -1.537 1.512 -10.141 1.00 15.00 H new ATOM 0 HE ARG A 26 0.744 1.665 -8.585 1.00 15.00 H new ATOM 0 HH11 ARG A 26 -0.356 3.177 -11.581 1.00 15.00 H new ATOM 0 HH12 ARG A 26 0.580 4.652 -11.315 1.00 15.00 H new ATOM 0 HH21 ARG A 26 1.967 3.551 -8.269 1.00 15.00 H new ATOM 0 HH22 ARG A 26 1.888 4.862 -9.451 1.00 15.00 H new ATOM 249 N PRO A 27 0.057 -3.240 -8.247 1.00 15.00 N ATOM 250 CA PRO A 27 0.057 -3.496 -6.816 1.00 15.00 C ATOM 251 C PRO A 27 0.034 -2.207 -6.000 1.00 15.00 C ATOM 252 O PRO A 27 0.869 -1.321 -6.187 1.00 15.00 O ATOM 253 CB PRO A 27 1.385 -4.223 -6.572 1.00 15.00 C ATOM 254 CG PRO A 27 2.195 -4.081 -7.827 1.00 15.00 C ATOM 255 CD PRO A 27 1.422 -3.213 -8.786 1.00 15.00 C ATOM 0 HA PRO A 27 -0.824 -4.062 -6.515 1.00 15.00 H new ATOM 0 HB2 PRO A 27 1.912 -3.791 -5.721 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.213 -5.274 -6.340 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.165 -3.635 -7.606 1.00 15.00 H new ATOM 0 HG3 PRO A 27 2.388 -5.059 -8.269 1.00 15.00 H new ATOM 0 HD2 PRO A 27 1.820 -2.199 -8.820 1.00 15.00 H new ATOM 0 HD3 PRO A 27 1.460 -3.605 -9.802 1.00 15.00 H new ATOM 263 N PHE A 28 -0.937 -2.106 -5.106 1.00 15.00 N ATOM 264 CA PHE A 28 -1.017 -0.978 -4.201 1.00 15.00 C ATOM 265 C PHE A 28 -0.403 -1.369 -2.857 1.00 15.00 C ATOM 266 O PHE A 28 -0.601 -2.486 -2.369 1.00 15.00 O ATOM 267 CB PHE A 28 -2.468 -0.487 -4.041 1.00 15.00 C ATOM 268 CG PHE A 28 -3.439 -1.473 -3.441 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.948 -2.524 -4.188 1.00 15.00 C ATOM 270 CD2 PHE A 28 -3.863 -1.331 -2.130 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.853 -3.413 -3.636 1.00 15.00 C ATOM 272 CE2 PHE A 28 -4.770 -2.213 -1.576 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.264 -3.256 -2.330 1.00 15.00 C ATOM 0 H PHE A 28 -1.680 -2.795 -4.990 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.452 -0.144 -4.618 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.461 0.409 -3.420 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -2.841 -0.192 -5.022 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -3.634 -2.650 -5.214 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -3.478 -0.518 -1.532 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -5.237 -4.230 -4.229 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.092 -2.086 -0.553 1.00 15.00 H new ATOM 0 HZ PHE A 28 -5.971 -3.948 -1.898 1.00 15.00 H new ATOM 283 N PHE A 29 0.330 -0.444 -2.265 1.00 15.00 N ATOM 284 CA PHE A 29 1.076 -0.706 -1.038 1.00 15.00 C ATOM 285 C PHE A 29 0.220 -0.400 0.165 1.00 15.00 C ATOM 286 O PHE A 29 -0.465 0.624 0.186 1.00 15.00 O ATOM 287 CB PHE A 29 2.325 0.165 -1.027 1.00 15.00 C ATOM 288 CG PHE A 29 3.227 -0.144 -2.182 1.00 15.00 C ATOM 289 CD1 PHE A 29 4.177 -1.143 -2.091 1.00 15.00 C ATOM 290 CD2 PHE A 29 3.091 0.545 -3.376 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.979 -1.454 -3.171 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.893 0.244 -4.456 1.00 15.00 C ATOM 293 CZ PHE A 29 4.836 -0.758 -4.357 1.00 15.00 C ATOM 0 H PHE A 29 0.428 0.509 -2.616 1.00 15.00 H new ATOM 0 HA PHE A 29 1.361 -1.757 -0.999 1.00 15.00 H new ATOM 0 HB2 PHE A 29 2.036 1.215 -1.062 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.866 0.014 -0.093 1.00 15.00 H new ATOM 0 HD1 PHE A 29 4.294 -1.687 -1.165 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.349 1.326 -3.462 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.716 -2.239 -3.090 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.783 0.793 -5.380 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.461 -0.998 -5.204 1.00 15.00 H new ATOM 303 N ILE A 30 0.256 -1.255 1.183 1.00 15.00 N ATOM 304 CA ILE A 30 -0.698 -1.091 2.259 1.00 15.00 C ATOM 305 C ILE A 30 -0.149 -1.154 3.677 1.00 15.00 C ATOM 306 O ILE A 30 0.432 -2.137 4.105 1.00 15.00 O ATOM 307 CB ILE A 30 -1.870 -2.087 2.134 1.00 15.00 C ATOM 308 CG1 ILE A 30 -1.393 -3.447 1.639 1.00 15.00 C ATOM 309 CG2 ILE A 30 -2.948 -1.542 1.212 1.00 15.00 C ATOM 310 CD1 ILE A 30 -2.442 -4.528 1.779 1.00 15.00 C ATOM 0 H ILE A 30 0.907 -2.034 1.280 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.033 -0.063 2.121 1.00 15.00 H new ATOM 0 HB ILE A 30 -2.295 -2.218 3.129 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -1.102 -3.365 0.592 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -0.502 -3.738 2.196 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -3.763 -2.262 1.140 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.328 -0.602 1.612 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.527 -1.370 0.221 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.043 -5.473 1.410 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -2.716 -4.635 2.829 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.324 -4.256 1.200 1.00 15.00 H new ATOM 322 N ASP A 31 -0.423 -0.084 4.412 1.00 15.00 N ATOM 323 CA ASP A 31 -0.131 0.001 5.835 1.00 15.00 C ATOM 324 C ASP A 31 -1.323 -0.503 6.629 1.00 15.00 C ATOM 325 O ASP A 31 -2.455 -0.087 6.390 1.00 15.00 O ATOM 326 CB ASP A 31 0.158 1.449 6.232 1.00 15.00 C ATOM 327 CG ASP A 31 -0.193 1.725 7.681 1.00 15.00 C ATOM 328 OD1 ASP A 31 0.631 1.427 8.561 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -1.317 2.207 7.942 1.00 15.00 O ATOM 0 H ASP A 31 -0.858 0.757 4.032 1.00 15.00 H new ATOM 0 HA ASP A 31 0.745 -0.611 6.050 1.00 15.00 H new ATOM 0 HB2 ASP A 31 1.214 1.665 6.068 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.409 2.121 5.588 1.00 15.00 H new ATOM 334 N HIS A 32 -1.081 -1.384 7.578 1.00 15.00 N ATOM 335 CA HIS A 32 -2.169 -1.946 8.363 1.00 15.00 C ATOM 336 C HIS A 32 -2.305 -1.260 9.716 1.00 15.00 C ATOM 337 O HIS A 32 -3.225 -1.567 10.476 1.00 15.00 O ATOM 338 CB HIS A 32 -1.979 -3.452 8.547 1.00 15.00 C ATOM 339 CG HIS A 32 -2.258 -4.236 7.301 1.00 15.00 C ATOM 340 ND1 HIS A 32 -3.391 -4.995 7.132 1.00 15.00 N ATOM 341 CD2 HIS A 32 -1.549 -4.363 6.156 1.00 15.00 C ATOM 342 CE1 HIS A 32 -3.371 -5.557 5.939 1.00 15.00 C ATOM 343 NE2 HIS A 32 -2.263 -5.190 5.325 1.00 15.00 N ATOM 0 H HIS A 32 -0.152 -1.726 7.825 1.00 15.00 H new ATOM 0 HA HIS A 32 -3.092 -1.771 7.810 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.956 -3.646 8.870 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -2.637 -3.801 9.343 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -4.133 -5.107 7.823 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -0.598 -3.900 5.937 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -4.132 -6.207 5.534 1.00 15.00 H new ATOM 352 N ASN A 33 -1.421 -0.307 10.000 1.00 15.00 N ATOM 353 CA ASN A 33 -1.413 0.353 11.304 1.00 15.00 C ATOM 354 C ASN A 33 -2.508 1.412 11.389 1.00 15.00 C ATOM 355 O ASN A 33 -3.186 1.537 12.412 1.00 15.00 O ATOM 356 CB ASN A 33 -0.051 0.997 11.601 1.00 15.00 C ATOM 357 CG ASN A 33 1.105 0.012 11.529 1.00 15.00 C ATOM 358 OD1 ASN A 33 1.416 -0.675 12.500 1.00 15.00 O ATOM 359 ND2 ASN A 33 1.766 -0.044 10.383 1.00 15.00 N ATOM 0 H ASN A 33 -0.707 0.024 9.352 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.603 -0.417 12.052 1.00 15.00 H new ATOM 0 HB2 ASN A 33 0.124 1.805 10.891 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -0.077 1.445 12.594 1.00 15.00 H new ATOM 0 HD21 ASN A 33 2.563 -0.673 10.284 1.00 15.00 H new ATOM 0 HD22 ASN A 33 1.478 0.542 9.599 1.00 15.00 H new ATOM 366 N THR A 34 -2.675 2.187 10.327 1.00 15.00 N ATOM 367 CA THR A 34 -3.698 3.224 10.301 1.00 15.00 C ATOM 368 C THR A 34 -4.578 3.083 9.060 1.00 15.00 C ATOM 369 O THR A 34 -5.389 3.961 8.762 1.00 15.00 O ATOM 370 CB THR A 34 -3.068 4.642 10.359 1.00 15.00 C ATOM 371 OG1 THR A 34 -4.089 5.650 10.376 1.00 15.00 O ATOM 372 CG2 THR A 34 -2.139 4.889 9.180 1.00 15.00 C ATOM 0 H THR A 34 -2.118 2.119 9.475 1.00 15.00 H new ATOM 0 HA THR A 34 -4.320 3.096 11.187 1.00 15.00 H new ATOM 0 HB THR A 34 -2.486 4.698 11.279 1.00 15.00 H new ATOM 0 HG1 THR A 34 -4.849 5.355 9.832 1.00 15.00 H new ATOM 0 HG21 THR A 34 -1.716 5.891 9.254 1.00 15.00 H new ATOM 0 HG22 THR A 34 -1.334 4.154 9.191 1.00 15.00 H new ATOM 0 HG23 THR A 34 -2.700 4.799 8.250 1.00 15.00 H new ATOM 380 N LYS A 35 -4.436 1.945 8.375 1.00 15.00 N ATOM 381 CA LYS A 35 -5.161 1.667 7.144 1.00 15.00 C ATOM 382 C LYS A 35 -4.963 2.775 6.107 1.00 15.00 C ATOM 383 O LYS A 35 -5.857 3.583 5.855 1.00 15.00 O ATOM 384 CB LYS A 35 -6.653 1.440 7.424 1.00 15.00 C ATOM 385 CG LYS A 35 -6.932 0.281 8.375 1.00 15.00 C ATOM 386 CD LYS A 35 -6.331 -1.020 7.860 1.00 15.00 C ATOM 387 CE LYS A 35 -6.791 -2.228 8.665 1.00 15.00 C ATOM 388 NZ LYS A 35 -6.265 -2.227 10.060 1.00 15.00 N1+ ATOM 0 H LYS A 35 -3.812 1.192 8.664 1.00 15.00 H new ATOM 0 HA LYS A 35 -4.749 0.749 6.725 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -7.077 2.352 7.844 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.166 1.255 6.480 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -6.521 0.509 9.358 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -8.008 0.162 8.499 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -6.607 -1.156 6.814 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -5.244 -0.955 7.896 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -7.880 -2.247 8.692 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -6.469 -3.139 8.161 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -6.389 -3.171 10.478 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -5.254 -1.983 10.050 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -6.785 -1.527 10.626 1.00 15.00 H new ATOM 402 N THR A 36 -3.767 2.824 5.530 1.00 15.00 N ATOM 403 CA THR A 36 -3.469 3.772 4.463 1.00 15.00 C ATOM 404 C THR A 36 -2.717 3.081 3.329 1.00 15.00 C ATOM 405 O THR A 36 -1.952 2.143 3.563 1.00 15.00 O ATOM 406 CB THR A 36 -2.650 4.977 4.979 1.00 15.00 C ATOM 407 OG1 THR A 36 -1.566 4.530 5.808 1.00 15.00 O ATOM 408 CG2 THR A 36 -3.528 5.945 5.761 1.00 15.00 C ATOM 0 H THR A 36 -2.987 2.217 5.784 1.00 15.00 H new ATOM 0 HA THR A 36 -4.421 4.148 4.088 1.00 15.00 H new ATOM 0 HB THR A 36 -2.247 5.499 4.111 1.00 15.00 H new ATOM 0 HG1 THR A 36 -1.056 5.304 6.126 1.00 15.00 H new ATOM 0 HG21 THR A 36 -2.924 6.782 6.111 1.00 15.00 H new ATOM 0 HG22 THR A 36 -4.324 6.317 5.116 1.00 15.00 H new ATOM 0 HG23 THR A 36 -3.965 5.430 6.616 1.00 15.00 H new ATOM 416 N THR A 37 -2.944 3.534 2.105 1.00 15.00 N ATOM 417 CA THR A 37 -2.380 2.878 0.935 1.00 15.00 C ATOM 418 C THR A 37 -1.823 3.898 -0.059 1.00 15.00 C ATOM 419 O THR A 37 -2.302 5.029 -0.134 1.00 15.00 O ATOM 420 CB THR A 37 -3.435 1.989 0.237 1.00 15.00 C ATOM 421 OG1 THR A 37 -2.858 1.329 -0.894 1.00 15.00 O ATOM 422 CG2 THR A 37 -4.643 2.803 -0.211 1.00 15.00 C ATOM 0 H THR A 37 -3.515 4.353 1.896 1.00 15.00 H new ATOM 0 HA THR A 37 -1.561 2.248 1.280 1.00 15.00 H new ATOM 0 HB THR A 37 -3.770 1.247 0.962 1.00 15.00 H new ATOM 0 HG1 THR A 37 -2.028 0.883 -0.624 1.00 15.00 H new ATOM 0 HG21 THR A 37 -5.364 2.146 -0.698 1.00 15.00 H new ATOM 0 HG22 THR A 37 -5.107 3.273 0.656 1.00 15.00 H new ATOM 0 HG23 THR A 37 -4.323 3.573 -0.913 1.00 15.00 H new ATOM 430 N THR A 38 -0.797 3.491 -0.799 1.00 15.00 N ATOM 431 CA THR A 38 -0.198 4.336 -1.820 1.00 15.00 C ATOM 432 C THR A 38 0.227 3.470 -3.011 1.00 15.00 C ATOM 433 O THR A 38 0.535 2.289 -2.843 1.00 15.00 O ATOM 434 CB THR A 38 1.004 5.139 -1.245 1.00 15.00 C ATOM 435 OG1 THR A 38 1.070 6.442 -1.844 1.00 15.00 O ATOM 436 CG2 THR A 38 2.328 4.415 -1.457 1.00 15.00 C ATOM 0 H THR A 38 -0.362 2.573 -0.708 1.00 15.00 H new ATOM 0 HA THR A 38 -0.935 5.063 -2.160 1.00 15.00 H new ATOM 0 HB THR A 38 0.839 5.236 -0.172 1.00 15.00 H new ATOM 0 HG1 THR A 38 1.539 6.384 -2.703 1.00 15.00 H new ATOM 0 HG21 THR A 38 3.140 5.011 -1.040 1.00 15.00 H new ATOM 0 HG22 THR A 38 2.297 3.446 -0.959 1.00 15.00 H new ATOM 0 HG23 THR A 38 2.496 4.269 -2.524 1.00 15.00 H new ATOM 444 N TRP A 39 0.210 4.040 -4.210 1.00 15.00 N ATOM 445 CA TRP A 39 0.541 3.280 -5.415 1.00 15.00 C ATOM 446 C TRP A 39 1.992 3.498 -5.820 1.00 15.00 C ATOM 447 O TRP A 39 2.505 2.828 -6.717 1.00 15.00 O ATOM 448 CB TRP A 39 -0.367 3.677 -6.579 1.00 15.00 C ATOM 449 CG TRP A 39 -1.822 3.405 -6.352 1.00 15.00 C ATOM 450 CD1 TRP A 39 -2.711 4.225 -5.721 1.00 15.00 C ATOM 451 CD2 TRP A 39 -2.564 2.249 -6.771 1.00 15.00 C ATOM 452 NE1 TRP A 39 -3.958 3.654 -5.717 1.00 15.00 N ATOM 453 CE2 TRP A 39 -3.896 2.442 -6.353 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.241 1.067 -7.457 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -4.896 1.506 -6.595 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -3.240 0.142 -7.692 1.00 15.00 C ATOM 457 CH2 TRP A 39 -4.552 0.366 -7.263 1.00 15.00 C ATOM 0 H TRP A 39 -0.027 5.018 -4.376 1.00 15.00 H new ATOM 0 HA TRP A 39 0.389 2.226 -5.182 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.236 4.740 -6.779 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.045 3.142 -7.473 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -2.468 5.184 -5.288 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -4.796 4.065 -5.307 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.231 0.885 -7.794 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -5.911 1.675 -6.266 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -3.003 -0.772 -8.217 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -5.309 -0.378 -7.464 1.00 15.00 H new ATOM 468 N GLU A 40 2.630 4.466 -5.183 1.00 15.00 N ATOM 469 CA GLU A 40 4.020 4.796 -5.456 1.00 15.00 C ATOM 470 C GLU A 40 4.935 3.787 -4.771 1.00 15.00 C ATOM 471 O GLU A 40 5.208 2.720 -5.313 1.00 15.00 O ATOM 472 CB GLU A 40 4.339 6.217 -4.965 1.00 15.00 C ATOM 473 CG GLU A 40 3.557 7.327 -5.664 1.00 15.00 C ATOM 474 CD GLU A 40 2.052 7.228 -5.479 1.00 15.00 C ATOM 475 OE1 GLU A 40 1.600 6.874 -4.365 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 1.316 7.476 -6.456 1.00 15.00 O ATOM 0 H GLU A 40 2.200 5.045 -4.462 1.00 15.00 H new ATOM 0 HA GLU A 40 4.187 4.756 -6.532 1.00 15.00 H new ATOM 0 HB2 GLU A 40 4.139 6.270 -3.895 1.00 15.00 H new ATOM 0 HB3 GLU A 40 5.405 6.402 -5.100 1.00 15.00 H new ATOM 0 HG2 GLU A 40 3.897 8.291 -5.287 1.00 15.00 H new ATOM 0 HG3 GLU A 40 3.785 7.303 -6.730 1.00 15.00 H new ATOM 483 N ASP A 41 5.375 4.133 -3.566 1.00 15.00 N ATOM 484 CA ASP A 41 6.136 3.234 -2.705 1.00 15.00 C ATOM 485 C ASP A 41 6.413 3.927 -1.374 1.00 15.00 C ATOM 486 O ASP A 41 6.974 5.019 -1.334 1.00 15.00 O ATOM 487 CB ASP A 41 7.446 2.762 -3.365 1.00 15.00 C ATOM 488 CG ASP A 41 8.474 3.859 -3.571 1.00 15.00 C ATOM 489 OD1 ASP A 41 8.336 4.643 -4.538 1.00 15.00 O ATOM 490 OD2 ASP A 41 9.444 3.914 -2.791 1.00 15.00 O1- ATOM 0 H ASP A 41 5.212 5.053 -3.156 1.00 15.00 H new ATOM 0 HA ASP A 41 5.538 2.339 -2.534 1.00 15.00 H new ATOM 0 HB2 ASP A 41 7.887 1.978 -2.749 1.00 15.00 H new ATOM 0 HB3 ASP A 41 7.211 2.314 -4.331 1.00 15.00 H new ATOM 495 N PRO A 42 5.982 3.305 -0.266 1.00 15.00 N ATOM 496 CA PRO A 42 6.114 3.865 1.088 1.00 15.00 C ATOM 497 C PRO A 42 7.540 4.213 1.498 1.00 15.00 C ATOM 498 O PRO A 42 7.741 4.800 2.549 1.00 15.00 O ATOM 499 CB PRO A 42 5.576 2.771 2.004 1.00 15.00 C ATOM 500 CG PRO A 42 5.528 1.545 1.168 1.00 15.00 C ATOM 501 CD PRO A 42 5.288 2.012 -0.234 1.00 15.00 C ATOM 0 HA PRO A 42 5.577 4.812 1.143 1.00 15.00 H new ATOM 0 HB2 PRO A 42 6.223 2.631 2.870 1.00 15.00 H new ATOM 0 HB3 PRO A 42 4.587 3.027 2.383 1.00 15.00 H new ATOM 0 HG2 PRO A 42 6.462 0.987 1.239 1.00 15.00 H new ATOM 0 HG3 PRO A 42 4.732 0.878 1.499 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.694 1.316 -0.968 1.00 15.00 H new ATOM 0 HD3 PRO A 42 4.225 2.118 -0.449 1.00 15.00 H new ATOM 618 N PRO B 114 -7.797 4.207 -6.558 1.00 15.00 N ATOM 619 CA PRO B 114 -7.410 3.800 -5.204 1.00 15.00 C ATOM 620 C PRO B 114 -8.553 3.105 -4.468 1.00 15.00 C ATOM 621 O PRO B 114 -9.677 3.613 -4.420 1.00 15.00 O ATOM 622 CB PRO B 114 -7.050 5.125 -4.521 1.00 15.00 C ATOM 623 CG PRO B 114 -7.817 6.156 -5.273 1.00 15.00 C ATOM 624 CD PRO B 114 -7.860 5.676 -6.693 1.00 15.00 C ATOM 0 HA PRO B 114 -6.593 3.079 -5.208 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -7.327 5.116 -3.467 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -5.978 5.316 -4.567 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -8.822 6.269 -4.867 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -7.334 7.131 -5.204 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -8.772 5.995 -7.198 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -7.023 6.063 -7.274 1.00 15.00 H new ATOM 632 N PRO B 115 -8.276 1.934 -3.885 1.00 15.00 N ATOM 633 CA PRO B 115 -9.277 1.161 -3.151 1.00 15.00 C ATOM 634 C PRO B 115 -9.498 1.706 -1.742 1.00 15.00 C ATOM 635 O PRO B 115 -8.552 2.144 -1.080 1.00 15.00 O ATOM 636 CB PRO B 115 -8.646 -0.231 -3.097 1.00 15.00 C ATOM 637 CG PRO B 115 -7.180 0.026 -3.070 1.00 15.00 C ATOM 638 CD PRO B 115 -6.958 1.269 -3.888 1.00 15.00 C ATOM 0 HA PRO B 115 -10.260 1.186 -3.622 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -8.969 -0.779 -2.212 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -8.928 -0.829 -3.964 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.828 0.164 -2.048 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -6.629 -0.818 -3.486 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.189 1.904 -3.449 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -6.634 1.029 -4.901 1.00 15.00 H new ATOM 646 N GLU B 116 -10.743 1.669 -1.281 1.00 15.00 N ATOM 647 CA GLU B 116 -11.056 2.088 0.075 1.00 15.00 C ATOM 648 C GLU B 116 -10.413 1.119 1.063 1.00 15.00 C ATOM 649 O GLU B 116 -10.695 -0.081 1.049 1.00 15.00 O ATOM 650 CB GLU B 116 -12.574 2.175 0.299 1.00 15.00 C ATOM 651 CG GLU B 116 -13.356 0.921 -0.080 1.00 15.00 C ATOM 652 CD GLU B 116 -13.588 0.797 -1.573 1.00 15.00 C ATOM 653 OE1 GLU B 116 -14.511 1.460 -2.087 1.00 15.00 O1- ATOM 654 OE2 GLU B 116 -12.854 0.033 -2.234 1.00 15.00 O ATOM 0 H GLU B 116 -11.546 1.354 -1.825 1.00 15.00 H new ATOM 0 HA GLU B 116 -10.651 3.087 0.236 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -12.759 2.396 1.350 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -12.963 3.015 -0.276 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -12.816 0.042 0.273 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -14.318 0.931 0.432 1.00 15.00 H new ATOM 661 N TYR B 117 -9.540 1.633 1.915 1.00 15.00 N ATOM 662 CA TYR B 117 -8.736 0.768 2.755 1.00 15.00 C ATOM 663 C TYR B 117 -9.476 0.362 4.023 1.00 15.00 C ATOM 664 O TYR B 117 -9.863 1.204 4.836 1.00 15.00 O ATOM 665 CB TYR B 117 -7.409 1.435 3.137 1.00 15.00 C ATOM 666 CG TYR B 117 -6.347 0.449 3.587 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.684 -0.772 4.164 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.006 0.745 3.445 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.720 -1.660 4.581 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.035 -0.141 3.858 1.00 15.00 C ATOM 671 CZ TYR B 117 -4.398 -1.340 4.428 1.00 15.00 C ATOM 672 OH TYR B 117 -3.429 -2.216 4.847 1.00 15.00 O ATOM 0 H TYR B 117 -9.373 2.631 2.041 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.531 -0.127 2.168 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -7.034 1.997 2.282 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -7.589 2.154 3.936 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.726 -1.028 4.287 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -4.713 1.686 3.003 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -6.004 -2.602 5.026 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -2.991 0.105 3.735 1.00 15.00 H new ATOM 0 HH TYR B 117 -3.545 -3.075 4.390 1.00 15.00 H new ATOM 682 N MET B 118 -9.655 -0.942 4.167 1.00 15.00 N ATOM 683 CA MET B 118 -10.030 -1.552 5.430 1.00 15.00 C ATOM 684 C MET B 118 -9.911 -3.065 5.311 1.00 15.00 C ATOM 685 O MET B 118 -10.802 -3.738 4.793 1.00 15.00 O ATOM 686 CB MET B 118 -11.443 -1.159 5.861 1.00 15.00 C ATOM 687 CG MET B 118 -11.843 -1.726 7.214 1.00 15.00 C ATOM 688 SD MET B 118 -10.737 -1.199 8.539 1.00 15.00 S ATOM 689 CE MET B 118 -11.009 0.572 8.518 1.00 15.00 C ATOM 0 H MET B 118 -9.543 -1.610 3.404 1.00 15.00 H new ATOM 0 HA MET B 118 -9.351 -1.186 6.200 1.00 15.00 H new ATOM 0 HB2 MET B 118 -11.515 -0.072 5.896 1.00 15.00 H new ATOM 0 HB3 MET B 118 -12.153 -1.501 5.108 1.00 15.00 H new ATOM 0 HG2 MET B 118 -12.861 -1.414 7.449 1.00 15.00 H new ATOM 0 HG3 MET B 118 -11.848 -2.815 7.161 1.00 15.00 H new ATOM 0 HE1 MET B 118 -10.646 1.007 9.449 1.00 15.00 H new ATOM 0 HE2 MET B 118 -10.472 1.013 7.678 1.00 15.00 H new ATOM 0 HE3 MET B 118 -12.075 0.775 8.414 1.00 15.00 H new ATOM 699 N GLU B 119 -8.772 -3.574 5.739 1.00 15.00 N ATOM 700 CA GLU B 119 -8.472 -4.996 5.650 1.00 15.00 C ATOM 701 C GLU B 119 -7.380 -5.353 6.650 1.00 15.00 C ATOM 702 O GLU B 119 -6.301 -4.759 6.625 1.00 15.00 O ATOM 703 CB GLU B 119 -8.029 -5.365 4.226 1.00 15.00 C ATOM 704 CG GLU B 119 -7.679 -6.839 4.052 1.00 15.00 C ATOM 705 CD GLU B 119 -7.337 -7.211 2.618 1.00 15.00 C ATOM 706 OE1 GLU B 119 -6.228 -6.873 2.153 1.00 15.00 O1- ATOM 707 OE2 GLU B 119 -8.170 -7.866 1.957 1.00 15.00 O ATOM 0 H GLU B 119 -8.027 -3.017 6.158 1.00 15.00 H new ATOM 0 HA GLU B 119 -9.373 -5.562 5.886 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -8.826 -5.106 3.529 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -7.162 -4.761 3.957 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -6.833 -7.083 4.695 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -8.519 -7.447 4.387 1.00 15.00 H new ATOM 714 N ALA B 120 -7.684 -6.309 7.529 1.00 15.00 N ATOM 715 CA ALA B 120 -6.750 -6.774 8.556 1.00 15.00 C ATOM 716 C ALA B 120 -6.214 -5.615 9.395 1.00 15.00 C ATOM 717 O ALA B 120 -6.926 -5.171 10.317 1.00 15.00 O ATOM 718 CB ALA B 120 -5.608 -7.560 7.925 1.00 15.00 C ATOM 719 OXT ALA B 120 -5.083 -5.148 9.133 1.00 15.00 O ATOM 0 H ALA B 120 -8.587 -6.784 7.549 1.00 15.00 H new ATOM 0 HA ALA B 120 -7.297 -7.437 9.226 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -4.924 -7.897 8.704 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -6.010 -8.424 7.396 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -5.072 -6.922 7.223 1.00 15.00 H new