USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 337 hydrogens (44 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 Single : A 139 SER OG : rot 180:sc= -0.193 USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 150 TYR OH : rot -166:sc= 1.25 USER MOD Single : A 159 ASN :FLIP amide:sc= -0.393 F(o=-2.1!,f=-0.39) USER MOD Single : A 160 SER OG : rot 180:sc= 0 USER MOD Single : A 163 TYR OH : rot 180:sc= 0 USER MOD Single : A 164 LYS NZ :NH3+ 165:sc= -0.0685 (180deg=-0.403) USER MOD Single : A 168 LYS NZ :NH3+ 159:sc= -0.0627 (180deg=-0.519) USER MOD Single : A 170 LYS NZ :NH3+ 165:sc= -0.0143 (180deg=-0.272) USER MOD Single : A 174 SER OG : rot 180:sc= 0 USER MOD Single : A 501 C2E O2' : rot -14:sc= 0.375 USER MOD Single : A 501 C2E O2A : rot -13:sc= 0.317 USER MOD Single : A 502 C2E O2' : rot -11:sc= 0.268 USER MOD Single : A 502 C2E O2A : rot -13:sc= 0.356 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 139 8.385 -2.202 5.298 1.00 0.00 N ATOM 2 CA SER A 139 8.541 -2.315 3.820 1.00 0.00 C ATOM 3 C SER A 139 10.020 -2.146 3.453 1.00 0.00 C ATOM 4 O SER A 139 10.870 -1.969 4.330 1.00 0.00 O ATOM 5 CB SER A 139 7.678 -1.239 3.135 1.00 0.00 C ATOM 6 OG SER A 139 7.762 -1.397 1.726 1.00 0.00 O ATOM 0 HA SER A 139 8.209 -3.296 3.479 1.00 0.00 H new ATOM 0 HB2 SER A 139 6.642 -1.326 3.461 1.00 0.00 H new ATOM 0 HB3 SER A 139 8.020 -0.245 3.422 1.00 0.00 H new ATOM 0 HG SER A 139 7.212 -0.715 1.287 1.00 0.00 H new ATOM 14 N LYS A 140 10.315 -2.212 2.147 1.00 0.00 N ATOM 15 CA LYS A 140 11.692 -2.076 1.637 1.00 0.00 C ATOM 16 C LYS A 140 11.659 -1.829 0.105 1.00 0.00 C ATOM 17 O LYS A 140 12.081 -2.689 -0.674 1.00 0.00 O ATOM 18 CB LYS A 140 12.522 -3.358 1.989 1.00 0.00 C ATOM 19 CG LYS A 140 11.725 -4.669 1.650 1.00 0.00 C ATOM 20 CD LYS A 140 12.594 -5.958 1.886 1.00 0.00 C ATOM 21 CE LYS A 140 12.846 -6.227 3.397 1.00 0.00 C ATOM 22 NZ LYS A 140 13.539 -7.538 3.552 1.00 0.00 N ATOM 0 H LYS A 140 9.616 -2.359 1.419 1.00 0.00 H new ATOM 0 HA LYS A 140 12.176 -1.222 2.111 1.00 0.00 H new ATOM 0 HB2 LYS A 140 13.461 -3.348 1.436 1.00 0.00 H new ATOM 0 HB3 LYS A 140 12.776 -3.349 3.049 1.00 0.00 H new ATOM 0 HG2 LYS A 140 10.827 -4.718 2.266 1.00 0.00 H new ATOM 0 HG3 LYS A 140 11.397 -4.637 0.611 1.00 0.00 H new ATOM 0 HD2 LYS A 140 12.092 -6.819 1.444 1.00 0.00 H new ATOM 0 HD3 LYS A 140 13.550 -5.849 1.374 1.00 0.00 H new ATOM 0 HE2 LYS A 140 13.452 -5.429 3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 140 11.901 -6.235 3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 13.710 -7.723 4.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 12.944 -8.294 3.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 14.447 -7.513 3.046 1.00 0.00 H new ATOM 36 N PRO A 141 11.146 -0.680 -0.350 1.00 0.00 N ATOM 37 CA PRO A 141 11.045 -0.363 -1.817 1.00 0.00 C ATOM 38 C PRO A 141 12.377 0.172 -2.410 1.00 0.00 C ATOM 39 O PRO A 141 13.389 -0.532 -2.393 1.00 0.00 O ATOM 40 CB PRO A 141 9.881 0.663 -1.837 1.00 0.00 C ATOM 41 CG PRO A 141 10.084 1.462 -0.581 1.00 0.00 C ATOM 42 CD PRO A 141 10.612 0.454 0.469 1.00 0.00 C ATOM 0 HA PRO A 141 10.855 -1.230 -2.450 1.00 0.00 H new ATOM 0 HB2 PRO A 141 9.921 1.295 -2.724 1.00 0.00 H new ATOM 0 HB3 PRO A 141 8.911 0.167 -1.843 1.00 0.00 H new ATOM 0 HG2 PRO A 141 10.797 2.271 -0.741 1.00 0.00 H new ATOM 0 HG3 PRO A 141 9.151 1.919 -0.252 1.00 0.00 H new ATOM 0 HD2 PRO A 141 11.390 0.897 1.091 1.00 0.00 H new ATOM 0 HD3 PRO A 141 9.818 0.123 1.138 1.00 0.00 H new ATOM 50 N ARG A 142 12.346 1.391 -2.972 1.00 0.00 N ATOM 51 CA ARG A 142 13.507 2.017 -3.627 1.00 0.00 C ATOM 52 C ARG A 142 14.452 2.745 -2.643 1.00 0.00 C ATOM 53 O ARG A 142 14.020 3.603 -1.873 1.00 0.00 O ATOM 54 CB ARG A 142 12.971 3.044 -4.678 1.00 0.00 C ATOM 55 CG ARG A 142 12.080 2.331 -5.755 1.00 0.00 C ATOM 56 CD ARG A 142 11.653 3.321 -6.876 1.00 0.00 C ATOM 57 NE ARG A 142 10.833 4.413 -6.321 1.00 0.00 N ATOM 58 CZ ARG A 142 9.535 4.259 -5.999 1.00 0.00 C ATOM 59 NH1 ARG A 142 8.939 3.104 -6.146 1.00 0.00 N ATOM 60 NH2 ARG A 142 8.861 5.277 -5.536 1.00 0.00 N ATOM 0 H ARG A 142 11.509 1.974 -2.985 1.00 0.00 H new ATOM 0 HA ARG A 142 14.094 1.224 -4.089 1.00 0.00 H new ATOM 0 HB2 ARG A 142 12.390 3.817 -4.174 1.00 0.00 H new ATOM 0 HB3 ARG A 142 13.809 3.542 -5.166 1.00 0.00 H new ATOM 0 HG2 ARG A 142 12.630 1.498 -6.192 1.00 0.00 H new ATOM 0 HG3 ARG A 142 11.193 1.913 -5.278 1.00 0.00 H new ATOM 0 HD2 ARG A 142 12.538 3.734 -7.360 1.00 0.00 H new ATOM 0 HD3 ARG A 142 11.089 2.789 -7.642 1.00 0.00 H new ATOM 0 HE ARG A 142 11.268 5.324 -6.175 1.00 0.00 H new ATOM 0 HH11 ARG A 142 9.458 2.305 -6.509 1.00 0.00 H new ATOM 0 HH12 ARG A 142 7.955 3.003 -5.898 1.00 0.00 H new ATOM 0 HH21 ARG A 142 9.318 6.181 -5.420 1.00 0.00 H new ATOM 0 HH22 ARG A 142 7.877 5.168 -5.290 1.00 0.00 H new ATOM 74 N GLU A 143 15.756 2.399 -2.729 1.00 0.00 N ATOM 75 CA GLU A 143 16.836 3.009 -1.916 1.00 0.00 C ATOM 76 C GLU A 143 16.663 2.747 -0.406 1.00 0.00 C ATOM 77 O GLU A 143 16.823 3.662 0.409 1.00 0.00 O ATOM 78 CB GLU A 143 16.936 4.548 -2.200 1.00 0.00 C ATOM 79 CG GLU A 143 17.054 4.832 -3.730 1.00 0.00 C ATOM 80 CD GLU A 143 17.159 6.343 -3.995 1.00 0.00 C ATOM 81 OE1 GLU A 143 16.173 7.030 -3.783 1.00 0.00 O ATOM 82 OE2 GLU A 143 18.222 6.787 -4.403 1.00 0.00 O ATOM 0 H GLU A 143 16.093 1.681 -3.371 1.00 0.00 H new ATOM 0 HA GLU A 143 17.768 2.529 -2.216 1.00 0.00 H new ATOM 0 HB2 GLU A 143 16.056 5.052 -1.800 1.00 0.00 H new ATOM 0 HB3 GLU A 143 17.802 4.961 -1.683 1.00 0.00 H new ATOM 0 HG2 GLU A 143 17.931 4.325 -4.133 1.00 0.00 H new ATOM 0 HG3 GLU A 143 16.185 4.426 -4.248 1.00 0.00 H new ATOM 89 N TRP A 144 16.352 1.490 -0.051 1.00 0.00 N ATOM 90 CA TRP A 144 16.173 1.086 1.358 1.00 0.00 C ATOM 91 C TRP A 144 17.043 -0.133 1.711 1.00 0.00 C ATOM 92 O TRP A 144 16.831 -1.217 1.159 1.00 0.00 O ATOM 93 CB TRP A 144 14.680 0.772 1.614 1.00 0.00 C ATOM 94 CG TRP A 144 14.389 0.777 3.097 1.00 0.00 C ATOM 95 CD1 TRP A 144 14.372 -0.314 3.898 1.00 0.00 C ATOM 96 CD2 TRP A 144 14.085 1.915 3.957 1.00 0.00 C ATOM 97 NE1 TRP A 144 14.056 0.083 5.187 1.00 0.00 N ATOM 98 CE2 TRP A 144 13.868 1.445 5.271 1.00 0.00 C ATOM 99 CE3 TRP A 144 13.972 3.293 3.719 1.00 0.00 C ATOM 100 CZ2 TRP A 144 13.543 2.310 6.317 1.00 0.00 C ATOM 101 CZ3 TRP A 144 13.646 4.175 4.769 1.00 0.00 C ATOM 102 CH2 TRP A 144 13.429 3.682 6.067 1.00 0.00 C ATOM 0 H TRP A 144 16.218 0.732 -0.720 1.00 0.00 H new ATOM 0 HA TRP A 144 16.491 1.910 1.997 1.00 0.00 H new ATOM 0 HB2 TRP A 144 14.055 1.510 1.112 1.00 0.00 H new ATOM 0 HB3 TRP A 144 14.428 -0.200 1.190 1.00 0.00 H new ATOM 0 HD1 TRP A 144 14.572 -1.328 3.584 1.00 0.00 H new ATOM 0 HE1 TRP A 144 13.973 -0.556 5.978 1.00 0.00 H new ATOM 0 HE3 TRP A 144 14.136 3.681 2.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 144 13.381 1.923 7.312 1.00 0.00 H new ATOM 0 HZ3 TRP A 144 13.563 5.234 4.575 1.00 0.00 H new ATOM 0 HH2 TRP A 144 13.175 4.360 6.869 1.00 0.00 H new ATOM 113 N VAL A 145 17.985 0.042 2.663 1.00 0.00 N ATOM 114 CA VAL A 145 18.849 -1.060 3.133 1.00 0.00 C ATOM 115 C VAL A 145 18.431 -1.390 4.575 1.00 0.00 C ATOM 116 O VAL A 145 18.295 -0.473 5.394 1.00 0.00 O ATOM 117 CB VAL A 145 20.366 -0.648 3.035 1.00 0.00 C ATOM 118 CG1 VAL A 145 20.670 0.640 3.862 1.00 0.00 C ATOM 119 CG2 VAL A 145 21.300 -1.818 3.503 1.00 0.00 C ATOM 0 H VAL A 145 18.166 0.936 3.120 1.00 0.00 H new ATOM 0 HA VAL A 145 18.730 -1.946 2.510 1.00 0.00 H new ATOM 0 HB VAL A 145 20.570 -0.433 1.986 1.00 0.00 H new ATOM 0 HG11 VAL A 145 21.727 0.891 3.769 1.00 0.00 H new ATOM 0 HG12 VAL A 145 20.066 1.465 3.485 1.00 0.00 H new ATOM 0 HG13 VAL A 145 20.430 0.464 4.911 1.00 0.00 H new ATOM 0 HG21 VAL A 145 22.341 -1.506 3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 145 21.074 -2.072 4.539 1.00 0.00 H new ATOM 0 HG23 VAL A 145 21.134 -2.691 2.871 1.00 0.00 H new ATOM 129 N GLU A 146 18.190 -2.678 4.876 1.00 0.00 N ATOM 130 CA GLU A 146 17.753 -3.093 6.225 1.00 0.00 C ATOM 131 C GLU A 146 18.808 -3.999 6.883 1.00 0.00 C ATOM 132 O GLU A 146 18.962 -5.162 6.501 1.00 0.00 O ATOM 133 CB GLU A 146 16.380 -3.828 6.112 1.00 0.00 C ATOM 134 CG GLU A 146 15.757 -4.119 7.516 1.00 0.00 C ATOM 135 CD GLU A 146 14.396 -4.816 7.368 1.00 0.00 C ATOM 136 OE1 GLU A 146 13.467 -4.166 6.917 1.00 0.00 O ATOM 137 OE2 GLU A 146 14.305 -5.988 7.701 1.00 0.00 O ATOM 0 H GLU A 146 18.289 -3.445 4.211 1.00 0.00 H new ATOM 0 HA GLU A 146 17.637 -2.212 6.856 1.00 0.00 H new ATOM 0 HB2 GLU A 146 15.690 -3.220 5.528 1.00 0.00 H new ATOM 0 HB3 GLU A 146 16.514 -4.766 5.573 1.00 0.00 H new ATOM 0 HG2 GLU A 146 16.432 -4.747 8.097 1.00 0.00 H new ATOM 0 HG3 GLU A 146 15.636 -3.186 8.067 1.00 0.00 H new ATOM 144 N ALA A 147 19.503 -3.447 7.894 1.00 0.00 N ATOM 145 CA ALA A 147 20.531 -4.171 8.663 1.00 0.00 C ATOM 146 C ALA A 147 20.133 -4.123 10.145 1.00 0.00 C ATOM 147 O ALA A 147 19.417 -3.209 10.561 1.00 0.00 O ATOM 148 CB ALA A 147 21.910 -3.516 8.428 1.00 0.00 C ATOM 0 H ALA A 147 19.367 -2.484 8.201 1.00 0.00 H new ATOM 0 HA ALA A 147 20.601 -5.211 8.343 1.00 0.00 H new ATOM 0 HB1 ALA A 147 22.669 -4.052 8.997 1.00 0.00 H new ATOM 0 HB2 ALA A 147 22.156 -3.556 7.367 1.00 0.00 H new ATOM 0 HB3 ALA A 147 21.879 -2.476 8.754 1.00 0.00 H new ATOM 154 N VAL A 148 20.543 -5.128 10.930 1.00 0.00 N ATOM 155 CA VAL A 148 20.152 -5.233 12.348 1.00 0.00 C ATOM 156 C VAL A 148 20.498 -3.989 13.185 1.00 0.00 C ATOM 157 O VAL A 148 19.704 -3.596 14.049 1.00 0.00 O ATOM 158 CB VAL A 148 20.829 -6.510 12.967 1.00 0.00 C ATOM 159 CG1 VAL A 148 20.343 -7.797 12.222 1.00 0.00 C ATOM 160 CG2 VAL A 148 22.394 -6.412 12.874 1.00 0.00 C ATOM 0 H VAL A 148 21.148 -5.884 10.608 1.00 0.00 H new ATOM 0 HA VAL A 148 19.065 -5.313 12.376 1.00 0.00 H new ATOM 0 HB VAL A 148 20.541 -6.569 14.017 1.00 0.00 H new ATOM 0 HG11 VAL A 148 20.820 -8.673 12.661 1.00 0.00 H new ATOM 0 HG12 VAL A 148 19.261 -7.886 12.318 1.00 0.00 H new ATOM 0 HG13 VAL A 148 20.609 -7.729 11.167 1.00 0.00 H new ATOM 0 HG21 VAL A 148 22.841 -7.306 13.308 1.00 0.00 H new ATOM 0 HG22 VAL A 148 22.692 -6.328 11.829 1.00 0.00 H new ATOM 0 HG23 VAL A 148 22.737 -5.533 13.420 1.00 0.00 H new ATOM 170 N ALA A 149 21.672 -3.389 12.956 1.00 0.00 N ATOM 171 CA ALA A 149 22.088 -2.209 13.737 1.00 0.00 C ATOM 172 C ALA A 149 21.749 -0.897 13.011 1.00 0.00 C ATOM 173 O ALA A 149 21.567 0.139 13.657 1.00 0.00 O ATOM 174 CB ALA A 149 23.618 -2.285 13.965 1.00 0.00 C ATOM 0 H ALA A 149 22.343 -3.691 12.250 1.00 0.00 H new ATOM 0 HA ALA A 149 21.550 -2.214 14.685 1.00 0.00 H new ATOM 0 HB1 ALA A 149 23.943 -1.419 14.542 1.00 0.00 H new ATOM 0 HB2 ALA A 149 23.860 -3.197 14.512 1.00 0.00 H new ATOM 0 HB3 ALA A 149 24.129 -2.293 13.002 1.00 0.00 H new ATOM 180 N TYR A 150 21.656 -0.964 11.670 1.00 0.00 N ATOM 181 CA TYR A 150 21.327 0.213 10.837 1.00 0.00 C ATOM 182 C TYR A 150 20.021 -0.001 10.056 1.00 0.00 C ATOM 183 O TYR A 150 19.903 -0.977 9.313 1.00 0.00 O ATOM 184 CB TYR A 150 22.499 0.524 9.870 1.00 0.00 C ATOM 185 CG TYR A 150 22.202 1.807 9.070 1.00 0.00 C ATOM 186 CD1 TYR A 150 22.315 3.069 9.695 1.00 0.00 C ATOM 187 CD2 TYR A 150 21.800 1.740 7.717 1.00 0.00 C ATOM 188 CE1 TYR A 150 22.032 4.240 8.975 1.00 0.00 C ATOM 189 CE2 TYR A 150 21.521 2.917 7.008 1.00 0.00 C ATOM 190 CZ TYR A 150 21.637 4.162 7.637 1.00 0.00 C ATOM 191 OH TYR A 150 21.358 5.318 6.936 1.00 0.00 O ATOM 0 H TYR A 150 21.804 -1.821 11.137 1.00 0.00 H new ATOM 0 HA TYR A 150 21.178 1.067 11.498 1.00 0.00 H new ATOM 0 HB2 TYR A 150 23.424 0.644 10.434 1.00 0.00 H new ATOM 0 HB3 TYR A 150 22.649 -0.313 9.187 1.00 0.00 H new ATOM 0 HD1 TYR A 150 22.620 3.133 10.729 1.00 0.00 H new ATOM 0 HD2 TYR A 150 21.708 0.781 7.229 1.00 0.00 H new ATOM 0 HE1 TYR A 150 22.120 5.203 9.456 1.00 0.00 H new ATOM 0 HE2 TYR A 150 21.216 2.863 5.973 1.00 0.00 H new ATOM 0 HH TYR A 150 20.889 5.092 6.106 1.00 0.00 H new ATOM 201 N VAL A 151 19.070 0.934 10.193 1.00 0.00 N ATOM 202 CA VAL A 151 17.793 0.874 9.461 1.00 0.00 C ATOM 203 C VAL A 151 17.560 2.247 8.815 1.00 0.00 C ATOM 204 O VAL A 151 17.466 3.255 9.521 1.00 0.00 O ATOM 205 CB VAL A 151 16.625 0.506 10.445 1.00 0.00 C ATOM 206 CG1 VAL A 151 15.260 0.379 9.686 1.00 0.00 C ATOM 207 CG2 VAL A 151 16.945 -0.841 11.178 1.00 0.00 C ATOM 0 H VAL A 151 19.160 1.744 10.806 1.00 0.00 H new ATOM 0 HA VAL A 151 17.824 0.104 8.690 1.00 0.00 H new ATOM 0 HB VAL A 151 16.538 1.310 11.176 1.00 0.00 H new ATOM 0 HG11 VAL A 151 14.472 0.124 10.395 1.00 0.00 H new ATOM 0 HG12 VAL A 151 15.022 1.327 9.205 1.00 0.00 H new ATOM 0 HG13 VAL A 151 15.335 -0.403 8.930 1.00 0.00 H new ATOM 0 HG21 VAL A 151 16.130 -1.088 11.858 1.00 0.00 H new ATOM 0 HG22 VAL A 151 17.058 -1.638 10.443 1.00 0.00 H new ATOM 0 HG23 VAL A 151 17.870 -0.736 11.744 1.00 0.00 H new ATOM 217 N GLY A 152 17.469 2.273 7.471 1.00 0.00 N ATOM 218 CA GLY A 152 17.247 3.519 6.717 1.00 0.00 C ATOM 219 C GLY A 152 18.014 3.505 5.384 1.00 0.00 C ATOM 220 O GLY A 152 18.655 2.506 5.062 1.00 0.00 O ATOM 0 H GLY A 152 17.546 1.442 6.885 1.00 0.00 H new ATOM 0 HA2 GLY A 152 16.182 3.647 6.525 1.00 0.00 H new ATOM 0 HA3 GLY A 152 17.568 4.372 7.315 1.00 0.00 H new ATOM 224 N PRO A 153 17.967 4.593 4.599 1.00 0.00 N ATOM 225 CA PRO A 153 18.694 4.683 3.275 1.00 0.00 C ATOM 226 C PRO A 153 20.224 4.504 3.396 1.00 0.00 C ATOM 227 O PRO A 153 20.819 4.789 4.434 1.00 0.00 O ATOM 228 CB PRO A 153 18.363 6.105 2.753 1.00 0.00 C ATOM 229 CG PRO A 153 17.120 6.513 3.484 1.00 0.00 C ATOM 230 CD PRO A 153 17.205 5.840 4.864 1.00 0.00 C ATOM 0 HA PRO A 153 18.374 3.882 2.609 1.00 0.00 H new ATOM 0 HB2 PRO A 153 19.181 6.797 2.951 1.00 0.00 H new ATOM 0 HB3 PRO A 153 18.202 6.101 1.675 1.00 0.00 H new ATOM 0 HG2 PRO A 153 17.061 7.597 3.581 1.00 0.00 H new ATOM 0 HG3 PRO A 153 16.227 6.192 2.947 1.00 0.00 H new ATOM 0 HD2 PRO A 153 17.715 6.475 5.589 1.00 0.00 H new ATOM 0 HD3 PRO A 153 16.215 5.627 5.268 1.00 0.00 H new ATOM 238 N ASP A 154 20.826 4.039 2.296 1.00 0.00 N ATOM 239 CA ASP A 154 22.275 3.797 2.180 1.00 0.00 C ATOM 240 C ASP A 154 23.095 5.093 2.277 1.00 0.00 C ATOM 241 O ASP A 154 22.827 6.061 1.561 1.00 0.00 O ATOM 242 CB ASP A 154 22.526 3.128 0.805 1.00 0.00 C ATOM 243 CG ASP A 154 23.982 2.711 0.601 1.00 0.00 C ATOM 244 OD1 ASP A 154 24.794 3.005 1.455 1.00 0.00 O ATOM 245 OD2 ASP A 154 24.256 2.090 -0.414 1.00 0.00 O ATOM 0 H ASP A 154 20.313 3.815 1.443 1.00 0.00 H new ATOM 0 HA ASP A 154 22.593 3.160 3.005 1.00 0.00 H new ATOM 0 HB2 ASP A 154 21.886 2.251 0.712 1.00 0.00 H new ATOM 0 HB3 ASP A 154 22.237 3.819 0.013 1.00 0.00 H new ATOM 250 N ARG A 155 24.093 5.086 3.168 1.00 0.00 N ATOM 251 CA ARG A 155 24.976 6.249 3.381 1.00 0.00 C ATOM 252 C ARG A 155 26.081 6.308 2.305 1.00 0.00 C ATOM 253 O ARG A 155 26.905 7.225 2.312 1.00 0.00 O ATOM 254 CB ARG A 155 25.606 6.163 4.804 1.00 0.00 C ATOM 255 CG ARG A 155 24.511 6.341 5.909 1.00 0.00 C ATOM 256 CD ARG A 155 25.103 6.131 7.333 1.00 0.00 C ATOM 257 NE ARG A 155 25.340 4.696 7.601 1.00 0.00 N ATOM 258 CZ ARG A 155 25.724 4.254 8.809 1.00 0.00 C ATOM 259 NH1 ARG A 155 25.969 5.095 9.780 1.00 0.00 N ATOM 260 NH2 ARG A 155 25.857 2.977 9.011 1.00 0.00 N ATOM 0 H ARG A 155 24.314 4.284 3.759 1.00 0.00 H new ATOM 0 HA ARG A 155 24.385 7.161 3.300 1.00 0.00 H new ATOM 0 HB2 ARG A 155 26.102 5.201 4.929 1.00 0.00 H new ATOM 0 HB3 ARG A 155 26.370 6.932 4.915 1.00 0.00 H new ATOM 0 HG2 ARG A 155 24.078 7.339 5.837 1.00 0.00 H new ATOM 0 HG3 ARG A 155 23.703 5.629 5.741 1.00 0.00 H new ATOM 0 HD2 ARG A 155 26.039 6.682 7.427 1.00 0.00 H new ATOM 0 HD3 ARG A 155 24.419 6.536 8.079 1.00 0.00 H new ATOM 0 HE ARG A 155 25.208 4.023 6.846 1.00 0.00 H new ATOM 0 HH11 ARG A 155 25.869 6.098 9.623 1.00 0.00 H new ATOM 0 HH12 ARG A 155 26.260 4.748 10.694 1.00 0.00 H new ATOM 0 HH21 ARG A 155 25.670 2.319 8.255 1.00 0.00 H new ATOM 0 HH22 ARG A 155 26.148 2.633 9.926 1.00 0.00 H new ATOM 274 N ARG A 156 26.081 5.323 1.394 1.00 0.00 N ATOM 275 CA ARG A 156 27.080 5.236 0.301 1.00 0.00 C ATOM 276 C ARG A 156 26.560 5.924 -0.972 1.00 0.00 C ATOM 277 O ARG A 156 25.449 5.651 -1.429 1.00 0.00 O ATOM 278 CB ARG A 156 27.397 3.739 0.004 1.00 0.00 C ATOM 279 CG ARG A 156 27.973 3.048 1.287 1.00 0.00 C ATOM 280 CD ARG A 156 28.193 1.529 1.075 1.00 0.00 C ATOM 281 NE ARG A 156 28.531 0.902 2.366 1.00 0.00 N ATOM 282 CZ ARG A 156 28.812 -0.402 2.488 1.00 0.00 C ATOM 283 NH1 ARG A 156 28.901 -1.170 1.436 1.00 0.00 N ATOM 284 NH2 ARG A 156 29.004 -0.904 3.675 1.00 0.00 N ATOM 0 H ARG A 156 25.397 4.566 1.388 1.00 0.00 H new ATOM 0 HA ARG A 156 27.989 5.747 0.618 1.00 0.00 H new ATOM 0 HB2 ARG A 156 26.492 3.225 -0.321 1.00 0.00 H new ATOM 0 HB3 ARG A 156 28.116 3.666 -0.812 1.00 0.00 H new ATOM 0 HG2 ARG A 156 28.918 3.517 1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 156 27.289 3.203 2.121 1.00 0.00 H new ATOM 0 HD2 ARG A 156 27.293 1.074 0.661 1.00 0.00 H new ATOM 0 HD3 ARG A 156 28.995 1.363 0.356 1.00 0.00 H new ATOM 0 HE ARG A 156 28.552 1.486 3.202 1.00 0.00 H new ATOM 0 HH11 ARG A 156 28.756 -0.779 0.505 1.00 0.00 H new ATOM 0 HH12 ARG A 156 29.116 -2.161 1.545 1.00 0.00 H new ATOM 0 HH21 ARG A 156 28.940 -0.305 4.498 1.00 0.00 H new ATOM 0 HH22 ARG A 156 29.219 -1.896 3.781 1.00 0.00 H new ATOM 298 N ARG A 157 27.395 6.810 -1.533 1.00 0.00 N ATOM 299 CA ARG A 157 27.078 7.560 -2.758 1.00 0.00 C ATOM 300 C ARG A 157 28.382 7.991 -3.443 1.00 0.00 C ATOM 301 O ARG A 157 28.363 8.451 -4.588 1.00 0.00 O ATOM 302 CB ARG A 157 26.202 8.806 -2.423 1.00 0.00 C ATOM 303 CG ARG A 157 26.843 9.662 -1.276 1.00 0.00 C ATOM 304 CD ARG A 157 25.980 10.911 -0.952 1.00 0.00 C ATOM 305 NE ARG A 157 26.594 11.659 0.158 1.00 0.00 N ATOM 306 CZ ARG A 157 26.081 12.805 0.632 1.00 0.00 C ATOM 307 NH1 ARG A 157 25.000 13.322 0.108 1.00 0.00 N ATOM 308 NH2 ARG A 157 26.670 13.411 1.626 1.00 0.00 N ATOM 0 H ARG A 157 28.314 7.028 -1.148 1.00 0.00 H new ATOM 0 HA ARG A 157 26.512 6.919 -3.434 1.00 0.00 H new ATOM 0 HB2 ARG A 157 26.084 9.420 -3.315 1.00 0.00 H new ATOM 0 HB3 ARG A 157 25.205 8.482 -2.124 1.00 0.00 H new ATOM 0 HG2 ARG A 157 26.951 9.050 -0.380 1.00 0.00 H new ATOM 0 HG3 ARG A 157 27.844 9.976 -1.570 1.00 0.00 H new ATOM 0 HD2 ARG A 157 25.899 11.548 -1.833 1.00 0.00 H new ATOM 0 HD3 ARG A 157 24.968 10.607 -0.684 1.00 0.00 H new ATOM 0 HE ARG A 157 27.444 11.291 0.584 1.00 0.00 H new ATOM 0 HH11 ARG A 157 24.536 12.854 -0.670 1.00 0.00 H new ATOM 0 HH12 ARG A 157 24.621 14.194 0.478 1.00 0.00 H new ATOM 0 HH21 ARG A 157 27.514 13.013 2.037 1.00 0.00 H new ATOM 0 HH22 ARG A 157 26.286 14.282 1.992 1.00 0.00 H new ATOM 322 N PHE A 158 29.511 7.801 -2.737 1.00 0.00 N ATOM 323 CA PHE A 158 30.858 8.118 -3.249 1.00 0.00 C ATOM 324 C PHE A 158 31.652 6.814 -3.384 1.00 0.00 C ATOM 325 O PHE A 158 31.454 5.906 -2.570 1.00 0.00 O ATOM 326 CB PHE A 158 31.570 9.078 -2.258 1.00 0.00 C ATOM 327 CG PHE A 158 32.643 9.911 -2.983 1.00 0.00 C ATOM 328 CD1 PHE A 158 32.256 11.002 -3.790 1.00 0.00 C ATOM 329 CD2 PHE A 158 34.018 9.599 -2.851 1.00 0.00 C ATOM 330 CE1 PHE A 158 33.227 11.771 -4.453 1.00 0.00 C ATOM 331 CE2 PHE A 158 34.981 10.372 -3.518 1.00 0.00 C ATOM 332 CZ PHE A 158 34.587 11.456 -4.316 1.00 0.00 C ATOM 0 H PHE A 158 29.515 7.421 -1.790 1.00 0.00 H new ATOM 0 HA PHE A 158 30.789 8.603 -4.223 1.00 0.00 H new ATOM 0 HB2 PHE A 158 30.838 9.741 -1.797 1.00 0.00 H new ATOM 0 HB3 PHE A 158 32.030 8.503 -1.454 1.00 0.00 H new ATOM 0 HD1 PHE A 158 31.210 11.247 -3.898 1.00 0.00 H new ATOM 0 HD2 PHE A 158 34.326 8.766 -2.237 1.00 0.00 H new ATOM 0 HE1 PHE A 158 32.926 12.606 -5.069 1.00 0.00 H new ATOM 0 HE2 PHE A 158 36.029 10.131 -3.416 1.00 0.00 H new ATOM 0 HZ PHE A 158 35.332 12.049 -4.826 1.00 0.00 H new ATOM 342 N ASN A 159 32.569 6.717 -4.365 1.00 0.00 N ATOM 343 CA ASN A 159 33.399 5.514 -4.529 1.00 0.00 C ATOM 344 C ASN A 159 34.774 5.971 -5.041 1.00 0.00 C ATOM 345 O ASN A 159 34.863 6.547 -6.129 1.00 0.00 O ATOM 346 CB ASN A 159 32.715 4.533 -5.513 1.00 0.00 C ATOM 347 CG ASN A 159 33.509 3.228 -5.632 1.00 0.00 C ATOM 348 OD1 ASN A 159 34.730 3.269 -6.082 1.00 0.00 O flip ATOM 349 ND2 ASN A 159 33.005 2.150 -5.311 1.00 0.00 N flip ATOM 0 H ASN A 159 32.751 7.451 -5.049 1.00 0.00 H new ATOM 0 HA ASN A 159 33.522 4.983 -3.585 1.00 0.00 H new ATOM 0 HB2 ASN A 159 31.703 4.317 -5.171 1.00 0.00 H new ATOM 0 HB3 ASN A 159 32.627 5.000 -6.494 1.00 0.00 H new ATOM 0 HD21 ASN A 159 32.048 2.119 -4.959 1.00 0.00 H new ATOM 0 HD22 ASN A 159 33.545 1.289 -5.398 1.00 0.00 H new ATOM 356 N SER A 160 35.832 5.715 -4.251 1.00 0.00 N ATOM 357 CA SER A 160 37.209 6.099 -4.607 1.00 0.00 C ATOM 358 C SER A 160 38.022 4.844 -4.964 1.00 0.00 C ATOM 359 O SER A 160 38.362 4.088 -4.050 1.00 0.00 O ATOM 360 CB SER A 160 37.840 6.791 -3.378 1.00 0.00 C ATOM 361 OG SER A 160 39.172 7.187 -3.685 1.00 0.00 O ATOM 0 H SER A 160 35.757 5.238 -3.352 1.00 0.00 H new ATOM 0 HA SER A 160 37.206 6.770 -5.466 1.00 0.00 H new ATOM 0 HB2 SER A 160 37.248 7.661 -3.094 1.00 0.00 H new ATOM 0 HB3 SER A 160 37.839 6.112 -2.525 1.00 0.00 H new ATOM 0 HG SER A 160 39.570 7.627 -2.905 1.00 0.00 H new ATOM 367 N ALA A 161 38.335 4.566 -6.244 1.00 0.00 N ATOM 368 CA ALA A 161 39.103 3.346 -6.583 1.00 0.00 C ATOM 369 C ALA A 161 40.583 3.498 -6.185 1.00 0.00 C ATOM 370 O ALA A 161 41.339 2.523 -6.179 1.00 0.00 O ATOM 371 CB ALA A 161 38.977 3.056 -8.096 1.00 0.00 C ATOM 0 H ALA A 161 38.079 5.148 -7.041 1.00 0.00 H new ATOM 0 HA ALA A 161 38.691 2.507 -6.022 1.00 0.00 H new ATOM 0 HB1 ALA A 161 39.543 2.158 -8.343 1.00 0.00 H new ATOM 0 HB2 ALA A 161 37.928 2.905 -8.352 1.00 0.00 H new ATOM 0 HB3 ALA A 161 39.371 3.900 -8.662 1.00 0.00 H new ATOM 377 N ASP A 162 40.961 4.741 -5.853 1.00 0.00 N ATOM 378 CA ASP A 162 42.332 5.096 -5.439 1.00 0.00 C ATOM 379 C ASP A 162 42.384 5.313 -3.916 1.00 0.00 C ATOM 380 O ASP A 162 43.170 6.130 -3.424 1.00 0.00 O ATOM 381 CB ASP A 162 42.760 6.392 -6.188 1.00 0.00 C ATOM 382 CG ASP A 162 41.812 7.556 -5.857 1.00 0.00 C ATOM 383 OD1 ASP A 162 41.925 8.095 -4.767 1.00 0.00 O ATOM 384 OD2 ASP A 162 40.989 7.889 -6.696 1.00 0.00 O ATOM 0 H ASP A 162 40.322 5.536 -5.863 1.00 0.00 H new ATOM 0 HA ASP A 162 43.017 4.287 -5.691 1.00 0.00 H new ATOM 0 HB2 ASP A 162 43.780 6.658 -5.909 1.00 0.00 H new ATOM 0 HB3 ASP A 162 42.760 6.212 -7.263 1.00 0.00 H new ATOM 389 N TYR A 163 41.518 4.599 -3.171 1.00 0.00 N ATOM 390 CA TYR A 163 41.444 4.746 -1.709 1.00 0.00 C ATOM 391 C TYR A 163 42.690 4.155 -1.023 1.00 0.00 C ATOM 392 O TYR A 163 42.937 2.951 -1.124 1.00 0.00 O ATOM 393 CB TYR A 163 40.165 4.035 -1.199 1.00 0.00 C ATOM 394 CG TYR A 163 40.015 4.194 0.322 1.00 0.00 C ATOM 395 CD1 TYR A 163 40.240 3.101 1.190 1.00 0.00 C ATOM 396 CD2 TYR A 163 39.656 5.445 0.863 1.00 0.00 C ATOM 397 CE1 TYR A 163 40.103 3.269 2.574 1.00 0.00 C ATOM 398 CE2 TYR A 163 39.522 5.600 2.252 1.00 0.00 C ATOM 399 CZ TYR A 163 39.745 4.513 3.102 1.00 0.00 C ATOM 400 OH TYR A 163 39.613 4.670 4.467 1.00 0.00 O ATOM 0 H TYR A 163 40.864 3.918 -3.558 1.00 0.00 H new ATOM 0 HA TYR A 163 41.406 5.807 -1.462 1.00 0.00 H new ATOM 0 HB2 TYR A 163 39.290 4.450 -1.699 1.00 0.00 H new ATOM 0 HB3 TYR A 163 40.207 2.976 -1.455 1.00 0.00 H new ATOM 0 HD1 TYR A 163 40.517 2.138 0.787 1.00 0.00 H new ATOM 0 HD2 TYR A 163 39.484 6.286 0.208 1.00 0.00 H new ATOM 0 HE1 TYR A 163 40.275 2.433 3.236 1.00 0.00 H new ATOM 0 HE2 TYR A 163 39.246 6.560 2.664 1.00 0.00 H new ATOM 0 HH TYR A 163 39.361 5.596 4.667 1.00 0.00 H new ATOM 410 N LYS A 164 43.448 5.011 -0.313 1.00 0.00 N ATOM 411 CA LYS A 164 44.658 4.582 0.417 1.00 0.00 C ATOM 412 C LYS A 164 44.344 4.495 1.925 1.00 0.00 C ATOM 413 O LYS A 164 44.346 5.505 2.633 1.00 0.00 O ATOM 414 CB LYS A 164 45.832 5.580 0.146 1.00 0.00 C ATOM 415 CG LYS A 164 45.333 7.068 0.130 1.00 0.00 C ATOM 416 CD LYS A 164 46.526 8.089 0.180 1.00 0.00 C ATOM 417 CE LYS A 164 47.395 8.043 -1.112 1.00 0.00 C ATOM 418 NZ LYS A 164 46.540 8.286 -2.311 1.00 0.00 N ATOM 0 H LYS A 164 43.244 6.007 -0.229 1.00 0.00 H new ATOM 0 HA LYS A 164 44.966 3.597 0.067 1.00 0.00 H new ATOM 0 HB2 LYS A 164 46.597 5.460 0.914 1.00 0.00 H new ATOM 0 HB3 LYS A 164 46.299 5.342 -0.809 1.00 0.00 H new ATOM 0 HG2 LYS A 164 44.743 7.243 -0.770 1.00 0.00 H new ATOM 0 HG3 LYS A 164 44.674 7.239 0.981 1.00 0.00 H new ATOM 0 HD2 LYS A 164 46.134 9.097 0.316 1.00 0.00 H new ATOM 0 HD3 LYS A 164 47.152 7.871 1.045 1.00 0.00 H new ATOM 0 HE2 LYS A 164 48.182 8.795 -1.058 1.00 0.00 H new ATOM 0 HE3 LYS A 164 47.886 7.073 -1.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 164 47.144 8.506 -3.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 164 45.978 7.435 -2.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 164 45.902 9.086 -2.126 1.00 0.00 H new ATOM 432 N GLY A 165 44.082 3.266 2.404 1.00 0.00 N ATOM 433 CA GLY A 165 43.773 3.018 3.823 1.00 0.00 C ATOM 434 C GLY A 165 43.012 1.689 3.985 1.00 0.00 C ATOM 435 O GLY A 165 42.588 1.109 2.982 1.00 0.00 O ATOM 0 H GLY A 165 44.078 2.426 1.826 1.00 0.00 H new ATOM 0 HA2 GLY A 165 44.696 2.988 4.402 1.00 0.00 H new ATOM 0 HA3 GLY A 165 43.174 3.838 4.219 1.00 0.00 H new ATOM 439 N PRO A 166 42.823 1.176 5.213 1.00 0.00 N ATOM 440 CA PRO A 166 42.087 -0.131 5.436 1.00 0.00 C ATOM 441 C PRO A 166 40.648 -0.125 4.861 1.00 0.00 C ATOM 442 O PRO A 166 39.886 0.816 5.082 1.00 0.00 O ATOM 443 CB PRO A 166 42.079 -0.304 6.978 1.00 0.00 C ATOM 444 CG PRO A 166 43.214 0.547 7.470 1.00 0.00 C ATOM 445 CD PRO A 166 43.275 1.751 6.513 1.00 0.00 C ATOM 0 HA PRO A 166 42.577 -0.955 4.917 1.00 0.00 H new ATOM 0 HB2 PRO A 166 41.130 0.018 7.406 1.00 0.00 H new ATOM 0 HB3 PRO A 166 42.218 -1.348 7.259 1.00 0.00 H new ATOM 0 HG2 PRO A 166 43.044 0.871 8.497 1.00 0.00 H new ATOM 0 HG3 PRO A 166 44.152 -0.008 7.462 1.00 0.00 H new ATOM 0 HD2 PRO A 166 42.625 2.561 6.843 1.00 0.00 H new ATOM 0 HD3 PRO A 166 44.283 2.160 6.444 1.00 0.00 H new ATOM 453 N ARG A 167 40.306 -1.210 4.145 1.00 0.00 N ATOM 454 CA ARG A 167 38.977 -1.409 3.523 1.00 0.00 C ATOM 455 C ARG A 167 38.116 -2.265 4.468 1.00 0.00 C ATOM 456 O ARG A 167 38.655 -3.183 5.092 1.00 0.00 O ATOM 457 CB ARG A 167 39.188 -2.115 2.152 1.00 0.00 C ATOM 458 CG ARG A 167 39.923 -1.150 1.159 1.00 0.00 C ATOM 459 CD ARG A 167 40.503 -1.924 -0.054 1.00 0.00 C ATOM 460 NE ARG A 167 41.605 -2.794 0.386 1.00 0.00 N ATOM 461 CZ ARG A 167 42.284 -3.585 -0.463 1.00 0.00 C ATOM 462 NH1 ARG A 167 41.990 -3.597 -1.738 1.00 0.00 N ATOM 463 NH2 ARG A 167 43.246 -4.344 -0.011 1.00 0.00 N ATOM 0 H ARG A 167 40.949 -1.984 3.978 1.00 0.00 H new ATOM 0 HA ARG A 167 38.465 -0.461 3.357 1.00 0.00 H new ATOM 0 HB2 ARG A 167 39.773 -3.024 2.288 1.00 0.00 H new ATOM 0 HB3 ARG A 167 38.226 -2.414 1.736 1.00 0.00 H new ATOM 0 HG2 ARG A 167 39.228 -0.388 0.808 1.00 0.00 H new ATOM 0 HG3 ARG A 167 40.727 -0.632 1.681 1.00 0.00 H new ATOM 0 HD2 ARG A 167 39.721 -2.522 -0.522 1.00 0.00 H new ATOM 0 HD3 ARG A 167 40.861 -1.222 -0.807 1.00 0.00 H new ATOM 0 HE ARG A 167 41.864 -2.797 1.373 1.00 0.00 H new ATOM 0 HH11 ARG A 167 41.241 -3.003 -2.094 1.00 0.00 H new ATOM 0 HH12 ARG A 167 42.510 -4.200 -2.376 1.00 0.00 H new ATOM 0 HH21 ARG A 167 43.479 -4.335 0.982 1.00 0.00 H new ATOM 0 HH22 ARG A 167 43.764 -4.946 -0.651 1.00 0.00 H new ATOM 477 N LYS A 168 36.791 -1.973 4.587 1.00 0.00 N ATOM 478 CA LYS A 168 35.909 -2.754 5.500 1.00 0.00 C ATOM 479 C LYS A 168 34.511 -2.999 4.889 1.00 0.00 C ATOM 480 O LYS A 168 33.594 -3.398 5.614 1.00 0.00 O ATOM 481 CB LYS A 168 35.726 -2.023 6.874 1.00 0.00 C ATOM 482 CG LYS A 168 37.089 -1.642 7.559 1.00 0.00 C ATOM 483 CD LYS A 168 37.564 -0.189 7.194 1.00 0.00 C ATOM 484 CE LYS A 168 36.708 0.901 7.905 1.00 0.00 C ATOM 485 NZ LYS A 168 36.817 0.742 9.383 1.00 0.00 N ATOM 0 H LYS A 168 36.321 -1.225 4.078 1.00 0.00 H new ATOM 0 HA LYS A 168 36.404 -3.713 5.651 1.00 0.00 H new ATOM 0 HB2 LYS A 168 35.138 -1.118 6.721 1.00 0.00 H new ATOM 0 HB3 LYS A 168 35.156 -2.664 7.546 1.00 0.00 H new ATOM 0 HG2 LYS A 168 36.983 -1.725 8.641 1.00 0.00 H new ATOM 0 HG3 LYS A 168 37.855 -2.357 7.258 1.00 0.00 H new ATOM 0 HD2 LYS A 168 38.610 -0.068 7.475 1.00 0.00 H new ATOM 0 HD3 LYS A 168 37.505 -0.049 6.115 1.00 0.00 H new ATOM 0 HE2 LYS A 168 37.049 1.894 7.610 1.00 0.00 H new ATOM 0 HE3 LYS A 168 35.666 0.817 7.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 168 36.561 1.636 9.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 168 36.172 -0.010 9.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 168 37.794 0.488 9.634 1.00 0.00 H new ATOM 499 N ARG A 169 34.344 -2.772 3.575 1.00 0.00 N ATOM 500 CA ARG A 169 33.032 -2.982 2.917 1.00 0.00 C ATOM 501 C ARG A 169 32.942 -4.364 2.256 1.00 0.00 C ATOM 502 O ARG A 169 33.864 -4.799 1.565 1.00 0.00 O ATOM 503 CB ARG A 169 32.795 -1.916 1.819 1.00 0.00 C ATOM 504 CG ARG A 169 32.583 -0.497 2.427 1.00 0.00 C ATOM 505 CD ARG A 169 32.331 0.537 1.301 1.00 0.00 C ATOM 506 NE ARG A 169 32.030 1.851 1.885 1.00 0.00 N ATOM 507 CZ ARG A 169 31.913 2.960 1.144 1.00 0.00 C ATOM 508 NH1 ARG A 169 32.107 2.930 -0.149 1.00 0.00 N ATOM 509 NH2 ARG A 169 31.605 4.080 1.727 1.00 0.00 N ATOM 0 H ARG A 169 35.084 -2.449 2.952 1.00 0.00 H new ATOM 0 HA ARG A 169 32.276 -2.903 3.698 1.00 0.00 H new ATOM 0 HB2 ARG A 169 33.648 -1.897 1.140 1.00 0.00 H new ATOM 0 HB3 ARG A 169 31.923 -2.192 1.227 1.00 0.00 H new ATOM 0 HG2 ARG A 169 31.737 -0.511 3.114 1.00 0.00 H new ATOM 0 HG3 ARG A 169 33.459 -0.207 3.007 1.00 0.00 H new ATOM 0 HD2 ARG A 169 33.208 0.608 0.658 1.00 0.00 H new ATOM 0 HD3 ARG A 169 31.502 0.210 0.674 1.00 0.00 H new ATOM 0 HE ARG A 169 31.905 1.921 2.895 1.00 0.00 H new ATOM 0 HH11 ARG A 169 32.351 2.052 -0.608 1.00 0.00 H new ATOM 0 HH12 ARG A 169 32.014 3.784 -0.699 1.00 0.00 H new ATOM 0 HH21 ARG A 169 31.456 4.106 2.736 1.00 0.00 H new ATOM 0 HH22 ARG A 169 31.512 4.933 1.176 1.00 0.00 H new ATOM 523 N LYS A 170 31.802 -5.027 2.466 1.00 0.00 N ATOM 524 CA LYS A 170 31.519 -6.353 1.898 1.00 0.00 C ATOM 525 C LYS A 170 31.565 -6.338 0.358 1.00 0.00 C ATOM 526 O LYS A 170 31.883 -7.352 -0.269 1.00 0.00 O ATOM 527 CB LYS A 170 30.087 -6.780 2.348 1.00 0.00 C ATOM 528 CG LYS A 170 30.022 -7.070 3.891 1.00 0.00 C ATOM 529 CD LYS A 170 30.571 -8.502 4.234 1.00 0.00 C ATOM 530 CE LYS A 170 30.458 -8.799 5.755 1.00 0.00 C ATOM 531 NZ LYS A 170 29.023 -8.802 6.160 1.00 0.00 N ATOM 0 H LYS A 170 31.042 -4.659 3.038 1.00 0.00 H new ATOM 0 HA LYS A 170 32.278 -7.050 2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 170 29.377 -5.992 2.096 1.00 0.00 H new ATOM 0 HB3 LYS A 170 29.784 -7.671 1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 170 30.602 -6.319 4.428 1.00 0.00 H new ATOM 0 HG3 LYS A 170 28.991 -6.983 4.235 1.00 0.00 H new ATOM 0 HD2 LYS A 170 30.014 -9.252 3.672 1.00 0.00 H new ATOM 0 HD3 LYS A 170 31.613 -8.579 3.922 1.00 0.00 H new ATOM 0 HE2 LYS A 170 30.912 -9.764 5.982 1.00 0.00 H new ATOM 0 HE3 LYS A 170 31.005 -8.047 6.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 170 28.928 -9.243 7.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 170 28.672 -7.824 6.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 170 28.467 -9.341 5.466 1.00 0.00 H new ATOM 545 N ALA A 171 31.202 -5.186 -0.237 1.00 0.00 N ATOM 546 CA ALA A 171 31.150 -5.036 -1.706 1.00 0.00 C ATOM 547 C ALA A 171 32.546 -4.853 -2.318 1.00 0.00 C ATOM 548 O ALA A 171 32.682 -4.808 -3.543 1.00 0.00 O ATOM 549 CB ALA A 171 30.240 -3.841 -2.074 1.00 0.00 C ATOM 0 H ALA A 171 30.940 -4.344 0.276 1.00 0.00 H new ATOM 0 HA ALA A 171 30.736 -5.955 -2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 171 30.203 -3.732 -3.158 1.00 0.00 H new ATOM 0 HB2 ALA A 171 29.234 -4.018 -1.693 1.00 0.00 H new ATOM 0 HB3 ALA A 171 30.640 -2.929 -1.631 1.00 0.00 H new ATOM 555 N ASP A 172 33.575 -4.787 -1.464 1.00 0.00 N ATOM 556 CA ASP A 172 34.978 -4.651 -1.903 1.00 0.00 C ATOM 557 C ASP A 172 35.566 -6.044 -2.172 1.00 0.00 C ATOM 558 O ASP A 172 36.745 -6.178 -2.507 1.00 0.00 O ATOM 559 CB ASP A 172 35.801 -3.892 -0.833 1.00 0.00 C ATOM 560 CG ASP A 172 37.158 -3.447 -1.403 1.00 0.00 C ATOM 561 OD1 ASP A 172 38.071 -4.259 -1.413 1.00 0.00 O ATOM 562 OD2 ASP A 172 37.262 -2.304 -1.823 1.00 0.00 O ATOM 0 H ASP A 172 33.464 -4.826 -0.451 1.00 0.00 H new ATOM 0 HA ASP A 172 35.019 -4.073 -2.826 1.00 0.00 H new ATOM 0 HB2 ASP A 172 35.243 -3.021 -0.488 1.00 0.00 H new ATOM 0 HB3 ASP A 172 35.958 -4.534 0.034 1.00 0.00 H new ATOM 567 N ALA A 173 34.703 -7.065 -2.054 1.00 0.00 N ATOM 568 CA ALA A 173 35.080 -8.463 -2.311 1.00 0.00 C ATOM 569 C ALA A 173 34.686 -8.825 -3.751 1.00 0.00 C ATOM 570 O ALA A 173 33.554 -8.574 -4.172 1.00 0.00 O ATOM 571 CB ALA A 173 34.371 -9.398 -1.302 1.00 0.00 C ATOM 0 H ALA A 173 33.728 -6.945 -1.779 1.00 0.00 H new ATOM 0 HA ALA A 173 36.156 -8.586 -2.188 1.00 0.00 H new ATOM 0 HB1 ALA A 173 34.657 -10.431 -1.501 1.00 0.00 H new ATOM 0 HB2 ALA A 173 34.665 -9.129 -0.288 1.00 0.00 H new ATOM 0 HB3 ALA A 173 33.291 -9.294 -1.406 1.00 0.00 H new ATOM 577 N SER A 174 35.635 -9.409 -4.500 1.00 0.00 N ATOM 578 CA SER A 174 35.403 -9.804 -5.900 1.00 0.00 C ATOM 579 C SER A 174 34.391 -10.957 -5.986 1.00 0.00 C ATOM 580 O SER A 174 33.739 -11.077 -7.013 1.00 0.00 O ATOM 581 CB SER A 174 36.738 -10.231 -6.542 1.00 0.00 C ATOM 582 OG SER A 174 36.517 -10.580 -7.903 1.00 0.00 O ATOM 583 OXT SER A 174 34.286 -11.698 -5.023 1.00 0.00 O ATOM 0 H SER A 174 36.573 -9.619 -4.159 1.00 0.00 H new ATOM 0 HA SER A 174 34.992 -8.950 -6.438 1.00 0.00 H new ATOM 0 HB2 SER A 174 37.462 -9.419 -6.476 1.00 0.00 H new ATOM 0 HB3 SER A 174 37.160 -11.079 -6.002 1.00 0.00 H new ATOM 0 HG SER A 174 37.365 -10.850 -8.313 1.00 0.00 H new TER 589 SER A 174 HETATM 590 P1 C2E A 501 28.736 -0.985 11.106 1.00 23.22 P HETATM 591 O2P C2E A 501 28.421 -1.520 12.451 1.00 27.82 O HETATM 592 O1P C2E A 501 28.564 0.460 10.833 1.00 26.89 O HETATM 593 O5' C2E A 501 27.885 -1.812 9.998 1.00 25.51 O HETATM 594 C5' C2E A 501 27.282 -3.090 10.290 1.00 25.60 C HETATM 595 C4' C2E A 501 26.770 -3.789 9.008 1.00 25.10 C HETATM 596 O4' C2E A 501 25.536 -3.185 8.600 1.00 25.66 O HETATM 597 C3' C2E A 501 27.731 -3.722 7.807 1.00 22.74 C HETATM 598 O3' C2E A 501 28.477 -4.952 7.700 1.00 22.93 O HETATM 599 C2' C2E A 501 26.799 -3.596 6.604 1.00 24.36 C HETATM 600 O2' C2E A 501 26.470 -4.885 6.071 1.00 24.56 O HETATM 601 C1' C2E A 501 25.553 -2.916 7.186 1.00 23.97 C HETATM 602 N9 C2E A 501 25.483 -1.433 7.008 1.00 24.40 N HETATM 603 C8 C2E A 501 25.310 -0.455 7.960 1.00 24.12 C HETATM 604 N7 C2E A 501 25.238 0.754 7.474 1.00 22.11 N HETATM 605 C5 C2E A 501 25.372 0.573 6.107 1.00 22.56 C HETATM 606 C6 C2E A 501 25.372 1.535 5.069 1.00 23.36 C HETATM 607 O6 C2E A 501 25.247 2.751 5.168 1.00 24.78 O HETATM 608 N1 C2E A 501 25.535 0.943 3.824 1.00 24.35 N HETATM 609 C2 C2E A 501 25.682 -0.415 3.605 1.00 23.45 C HETATM 610 N2 C2E A 501 25.830 -0.805 2.336 1.00 23.60 N HETATM 611 N3 C2E A 501 25.682 -1.321 4.585 1.00 24.32 N HETATM 612 C4 C2E A 501 25.523 -0.756 5.805 1.00 23.20 C HETATM 613 P11 C2E A 501 29.556 -5.403 8.819 1.00 23.09 P HETATM 614 O21 C2E A 501 28.812 -5.897 10.000 1.00 22.92 O HETATM 615 O11 C2E A 501 30.564 -6.270 8.172 1.00 20.03 O HETATM 616 O5A C2E A 501 30.267 -4.009 9.224 1.00 23.30 O HETATM 617 C5A C2E A 501 31.308 -3.419 8.423 1.00 24.34 C HETATM 618 C4A C2E A 501 31.873 -2.161 9.107 1.00 26.03 C HETATM 619 O4A C2E A 501 32.813 -1.511 8.249 1.00 25.66 O HETATM 620 C3A C2E A 501 30.838 -1.090 9.462 1.00 25.65 C HETATM 621 O3A C2E A 501 30.263 -1.384 10.749 1.00 26.70 O HETATM 622 C2A C2E A 501 31.691 0.181 9.545 1.00 24.34 C HETATM 623 O2A C2E A 501 32.191 0.380 10.873 1.00 23.55 O HETATM 624 C1A C2E A 501 32.844 -0.102 8.563 1.00 24.17 C HETATM 625 N91 C2E A 501 32.782 0.676 7.286 1.00 24.45 N HETATM 626 C81 C2E A 501 32.551 0.232 6.001 1.00 24.20 C HETATM 627 N71 C2E A 501 32.546 1.174 5.106 1.00 23.82 N HETATM 628 C51 C2E A 501 32.792 2.332 5.829 1.00 23.12 C HETATM 629 C61 C2E A 501 32.902 3.670 5.375 1.00 24.00 C HETATM 630 O61 C2E A 501 32.803 4.096 4.228 1.00 23.59 O HETATM 631 N11 C2E A 501 33.163 4.544 6.416 1.00 25.00 N HETATM 632 C21 C2E A 501 33.298 4.175 7.746 1.00 24.24 C HETATM 633 N21 C2E A 501 33.544 5.156 8.621 1.00 25.28 N HETATM 634 N31 C2E A 501 33.191 2.912 8.173 1.00 22.58 N HETATM 635 C41 C2E A 501 32.940 2.046 7.161 1.00 23.31 C HETATM 0 HO2A C2E A 501 31.724 -0.219 11.492 1.00 23.55 H new HETATM 0 HO2' C2E A 501 27.085 -5.556 6.435 1.00 24.56 H new HETATM 0 HN24 C2E A 501 33.623 6.120 8.297 1.00 25.28 H new HETATM 0 HN23 C2E A 501 33.652 4.940 9.612 1.00 25.28 H new HETATM 0 HN22 C2E A 501 25.942 -1.795 2.116 1.00 23.60 H new HETATM 0 HN21 C2E A 501 25.831 -0.113 1.587 1.00 23.60 H new HETATM 0 HN11 C2E A 501 33.264 5.533 6.188 1.00 25.00 H new HETATM 0 H512 C2E A 501 32.107 -4.143 8.265 1.00 24.34 H new HETATM 0 H511 C2E A 501 30.915 -3.159 7.440 1.00 24.34 H new HETATM 0 H5'2 C2E A 501 28.010 -3.731 10.787 1.00 25.60 H new HETATM 0 H5'1 C2E A 501 26.453 -2.951 10.984 1.00 25.60 H new HETATM 0 HN1 C2E A 501 25.547 1.556 3.009 1.00 24.35 H new HETATM 0 H81 C2E A 501 32.387 -0.818 5.757 1.00 24.20 H new HETATM 0 H8 C2E A 501 25.239 -0.671 9.026 1.00 24.12 H new HETATM 0 H4A C2E A 501 32.310 -2.544 10.029 1.00 26.03 H new HETATM 0 H4' C2E A 501 26.662 -4.839 9.279 1.00 25.10 H new HETATM 0 H3A C2E A 501 30.013 -1.016 8.753 1.00 25.65 H new HETATM 0 H3' C2E A 501 28.450 -2.907 7.889 1.00 22.74 H new HETATM 0 H2A C2E A 501 31.132 1.084 9.302 1.00 24.34 H new HETATM 0 H2' C2E A 501 27.246 -3.038 5.781 1.00 24.36 H new HETATM 0 H1A C2E A 501 33.766 0.207 9.055 1.00 24.17 H new HETATM 0 H1' C2E A 501 24.703 -3.324 6.640 1.00 23.97 H new HETATM 658 P1 C2E A 502 32.445 9.985 1.564 1.00 23.09 P HETATM 659 O2P C2E A 502 33.513 10.970 1.847 1.00 22.92 O HETATM 660 O1P C2E A 502 31.327 10.354 0.668 1.00 20.03 O HETATM 661 O5' C2E A 502 31.825 9.502 2.980 1.00 23.30 O HETATM 662 C5' C2E A 502 30.566 8.805 3.070 1.00 24.34 C HETATM 663 C4' C2E A 502 30.208 8.491 4.538 1.00 26.03 C HETATM 664 O4' C2E A 502 29.121 7.560 4.605 1.00 25.66 O HETATM 665 C3' C2E A 502 31.332 7.852 5.356 1.00 25.65 C HETATM 666 O3' C2E A 502 32.191 8.881 5.885 1.00 26.70 O HETATM 667 C2' C2E A 502 30.567 7.170 6.493 1.00 24.34 C HETATM 668 O2' C2E A 502 30.378 8.067 7.595 1.00 23.55 O HETATM 669 C1' C2E A 502 29.217 6.812 5.843 1.00 24.17 C HETATM 670 N9 C2E A 502 29.025 5.353 5.544 1.00 24.45 N HETATM 671 C8 C2E A 502 28.821 4.729 4.332 1.00 24.20 C HETATM 672 N7 C2E A 502 28.662 3.438 4.419 1.00 23.82 N HETATM 673 C5 C2E A 502 28.764 3.173 5.778 1.00 23.12 C HETATM 674 C6 C2E A 502 28.671 1.934 6.468 1.00 24.00 C HETATM 675 O6 C2E A 502 28.464 0.817 6.003 1.00 23.59 O HETATM 676 N1 C2E A 502 28.832 2.095 7.834 1.00 25.00 N HETATM 677 C2 C2E A 502 29.057 3.307 8.468 1.00 24.24 C HETATM 678 N2 C2E A 502 29.191 3.275 9.797 1.00 25.28 N HETATM 679 N3 C2E A 502 29.142 4.473 7.818 1.00 22.58 N HETATM 680 C4 C2E A 502 28.987 4.331 6.479 1.00 23.31 C HETATM 681 P11 C2E A 502 33.768 8.622 6.136 1.00 23.22 P HETATM 682 O21 C2E A 502 34.404 9.923 6.447 1.00 27.82 O HETATM 683 O11 C2E A 502 33.901 7.494 7.086 1.00 26.89 O HETATM 684 O5A C2E A 502 34.282 8.119 4.680 1.00 25.51 O HETATM 685 C5A C2E A 502 35.019 8.981 3.788 1.00 25.60 C HETATM 686 C4A C2E A 502 35.138 8.378 2.367 1.00 25.10 C HETATM 687 O4A C2E A 502 36.163 7.374 2.360 1.00 25.66 O HETATM 688 C3A C2E A 502 33.856 7.718 1.830 1.00 22.74 C HETATM 689 O3A C2E A 502 33.143 8.642 0.982 1.00 22.93 O HETATM 690 C2A C2E A 502 34.380 6.557 0.983 1.00 24.36 C HETATM 691 O2A C2E A 502 34.570 6.959 -0.380 1.00 24.56 O HETATM 692 C1A C2E A 502 35.720 6.211 1.636 1.00 23.97 C HETATM 693 N91 C2E A 502 35.690 5.064 2.595 1.00 24.40 N HETATM 694 C81 C2E A 502 35.661 5.087 3.972 1.00 24.12 C HETATM 695 N71 C2E A 502 35.695 3.906 4.522 1.00 22.11 N HETATM 696 C51 C2E A 502 35.745 3.029 3.446 1.00 22.56 C HETATM 697 C61 C2E A 502 35.796 1.607 3.436 1.00 23.36 C HETATM 698 O61 C2E A 502 35.791 0.840 4.393 1.00 24.78 O HETATM 699 N11 C2E A 502 35.841 1.104 2.144 1.00 24.35 N HETATM 700 C21 C2E A 502 35.836 1.878 0.994 1.00 23.45 C HETATM 701 N21 C2E A 502 35.886 1.227 -0.171 1.00 23.60 N HETATM 702 N31 C2E A 502 35.786 3.216 1.005 1.00 24.32 N HETATM 703 C41 C2E A 502 35.743 3.721 2.261 1.00 23.20 C HETATM 0 HO2A C2E A 502 34.139 7.827 -0.528 1.00 24.56 H new HETATM 0 HO2' C2E A 502 30.932 8.865 7.466 1.00 23.55 H new HETATM 0 HN24 C2E A 502 35.925 0.208 -0.184 1.00 23.60 H new HETATM 0 HN23 C2E A 502 35.885 1.749 -1.047 1.00 23.60 H new HETATM 0 HN22 C2E A 502 29.358 4.138 10.314 1.00 25.28 H new HETATM 0 HN21 C2E A 502 29.126 2.387 10.295 1.00 25.28 H new HETATM 0 HN11 C2E A 502 35.881 0.091 2.032 1.00 24.35 H new HETATM 0 H512 C2E A 502 34.525 9.951 3.730 1.00 25.60 H new HETATM 0 H511 C2E A 502 36.016 9.155 4.193 1.00 25.60 H new HETATM 0 H5'2 C2E A 502 29.779 9.411 2.622 1.00 24.34 H new HETATM 0 H5'1 C2E A 502 30.618 7.878 2.499 1.00 24.34 H new HETATM 0 HN1 C2E A 502 28.781 1.260 8.417 1.00 25.00 H new HETATM 0 H81 C2E A 502 35.614 6.010 4.550 1.00 24.12 H new HETATM 0 H8 C2E A 502 28.795 5.267 3.385 1.00 24.20 H new HETATM 0 H4A C2E A 502 35.362 9.226 1.720 1.00 25.10 H new HETATM 0 H4' C2E A 502 29.973 9.469 4.957 1.00 26.03 H new HETATM 0 H3A C2E A 502 33.175 7.408 2.622 1.00 22.74 H new HETATM 0 H3' C2E A 502 31.965 7.172 4.786 1.00 25.65 H new HETATM 0 H2A C2E A 502 33.690 5.714 0.952 1.00 24.36 H new HETATM 0 H2' C2E A 502 31.091 6.306 6.901 1.00 24.34 H new HETATM 0 H1A C2E A 502 36.384 5.910 0.826 1.00 23.97 H new HETATM 0 H1' C2E A 502 28.439 7.067 6.563 1.00 24.17 H new