USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 380 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 Single : A 5 THR OG1 : rot 24:sc= 0.26 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00901 USER MOD Single : A 14 SER OG : rot -64:sc= -0.793 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -1.45 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 67:sc= -0.02 USER MOD Single : A 34 GLN : amide:sc= -0.801 K(o=-0.8,f=-2!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot -86:sc= 0.875 USER MOD ----------------------------------------------------------------- ATOM 52 N THR A 5 -29.290 8.784 15.211 1.00 0.00 N ATOM 53 CA THR A 5 -27.807 8.938 15.270 1.00 0.00 C ATOM 54 C THR A 5 -27.127 7.759 14.571 1.00 0.00 C ATOM 55 O THR A 5 -26.066 7.895 13.994 1.00 0.00 O ATOM 56 CB THR A 5 -27.465 8.950 16.761 1.00 0.00 C ATOM 57 OG1 THR A 5 -28.215 9.969 17.407 1.00 0.00 O ATOM 58 CG2 THR A 5 -25.971 9.220 16.943 1.00 0.00 C ATOM 0 HA THR A 5 -27.466 9.844 14.769 1.00 0.00 H new ATOM 0 HB THR A 5 -27.711 7.983 17.199 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.017 10.169 16.880 1.00 0.00 H new ATOM 0 HG21 THR A 5 -25.730 9.228 18.006 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.397 8.438 16.446 1.00 0.00 H new ATOM 0 HG23 THR A 5 -25.720 10.187 16.507 1.00 0.00 H new ATOM 66 N THR A 6 -27.734 6.603 14.616 1.00 0.00 N ATOM 67 CA THR A 6 -27.129 5.410 13.951 1.00 0.00 C ATOM 68 C THR A 6 -26.817 5.720 12.483 1.00 0.00 C ATOM 69 O THR A 6 -25.941 5.125 11.886 1.00 0.00 O ATOM 70 CB THR A 6 -28.193 4.316 14.053 1.00 0.00 C ATOM 71 OG1 THR A 6 -29.454 4.847 13.670 1.00 0.00 O ATOM 72 CG2 THR A 6 -28.269 3.805 15.493 1.00 0.00 C ATOM 0 H THR A 6 -28.624 6.432 15.085 1.00 0.00 H new ATOM 0 HA THR A 6 -26.190 5.111 14.418 1.00 0.00 H new ATOM 0 HB THR A 6 -27.929 3.491 13.392 1.00 0.00 H new ATOM 0 HG1 THR A 6 -30.137 4.147 13.733 1.00 0.00 H new ATOM 0 HG21 THR A 6 -29.028 3.026 15.563 1.00 0.00 H new ATOM 0 HG22 THR A 6 -27.302 3.397 15.786 1.00 0.00 H new ATOM 0 HG23 THR A 6 -28.532 4.628 16.158 1.00 0.00 H new ATOM 80 N GLU A 7 -27.531 6.646 11.898 1.00 0.00 N ATOM 81 CA GLU A 7 -27.280 6.994 10.467 1.00 0.00 C ATOM 82 C GLU A 7 -25.842 7.489 10.281 1.00 0.00 C ATOM 83 O GLU A 7 -25.117 7.005 9.434 1.00 0.00 O ATOM 84 CB GLU A 7 -28.275 8.110 10.146 1.00 0.00 C ATOM 85 CG GLU A 7 -28.176 8.469 8.662 1.00 0.00 C ATOM 86 CD GLU A 7 -29.532 8.977 8.168 1.00 0.00 C ATOM 87 OE1 GLU A 7 -29.916 10.064 8.567 1.00 0.00 O ATOM 88 OE2 GLU A 7 -30.164 8.270 7.399 1.00 0.00 O ATOM 0 H GLU A 7 -28.277 7.176 12.349 1.00 0.00 H new ATOM 0 HA GLU A 7 -27.406 6.134 9.810 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -29.288 7.789 10.387 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -28.065 8.987 10.758 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -27.413 9.233 8.512 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -27.871 7.596 8.085 1.00 0.00 H new ATOM 95 N VAL A 8 -25.428 8.451 11.062 1.00 0.00 N ATOM 96 CA VAL A 8 -24.038 8.978 10.925 1.00 0.00 C ATOM 97 C VAL A 8 -23.029 7.991 11.524 1.00 0.00 C ATOM 98 O VAL A 8 -21.879 7.955 11.135 1.00 0.00 O ATOM 99 CB VAL A 8 -24.029 10.304 11.694 1.00 0.00 C ATOM 100 CG1 VAL A 8 -24.396 10.062 13.161 1.00 0.00 C ATOM 101 CG2 VAL A 8 -22.635 10.930 11.615 1.00 0.00 C ATOM 0 H VAL A 8 -25.991 8.894 11.788 1.00 0.00 H new ATOM 0 HA VAL A 8 -23.755 9.118 9.882 1.00 0.00 H new ATOM 0 HB VAL A 8 -24.760 10.979 11.249 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -24.387 11.010 13.699 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -25.391 9.621 13.219 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -23.671 9.383 13.610 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -22.628 11.873 12.162 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -21.905 10.250 12.055 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -22.377 11.113 10.572 1.00 0.00 H new ATOM 111 N ARG A 9 -23.452 7.189 12.465 1.00 0.00 N ATOM 112 CA ARG A 9 -22.514 6.205 13.084 1.00 0.00 C ATOM 113 C ARG A 9 -22.254 5.047 12.115 1.00 0.00 C ATOM 114 O ARG A 9 -21.124 4.693 11.844 1.00 0.00 O ATOM 115 CB ARG A 9 -23.233 5.704 14.338 1.00 0.00 C ATOM 116 CG ARG A 9 -22.692 6.437 15.567 1.00 0.00 C ATOM 117 CD ARG A 9 -21.352 5.824 15.980 1.00 0.00 C ATOM 118 NE ARG A 9 -20.595 6.943 16.606 1.00 0.00 N ATOM 119 CZ ARG A 9 -19.755 6.701 17.576 1.00 0.00 C ATOM 120 NH1 ARG A 9 -20.129 5.984 18.599 1.00 0.00 N ATOM 121 NH2 ARG A 9 -18.541 7.177 17.520 1.00 0.00 N ATOM 0 H ARG A 9 -24.404 7.172 12.831 1.00 0.00 H new ATOM 0 HA ARG A 9 -21.546 6.648 13.321 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -24.306 5.871 14.245 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -23.086 4.630 14.449 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.566 7.497 15.345 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -23.405 6.366 16.389 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -21.493 5.002 16.681 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -20.820 5.420 15.119 1.00 0.00 H new ATOM 0 HE ARG A 9 -20.733 7.899 16.277 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -21.078 5.612 18.642 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -19.473 5.795 19.357 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -18.249 7.737 16.719 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -17.884 6.989 18.277 1.00 0.00 H new ATOM 135 N GLU A 10 -23.296 4.459 11.592 1.00 0.00 N ATOM 136 CA GLU A 10 -23.117 3.325 10.638 1.00 0.00 C ATOM 137 C GLU A 10 -22.382 3.802 9.383 1.00 0.00 C ATOM 138 O GLU A 10 -21.405 3.214 8.964 1.00 0.00 O ATOM 139 CB GLU A 10 -24.535 2.872 10.288 1.00 0.00 C ATOM 140 CG GLU A 10 -24.480 1.524 9.569 1.00 0.00 C ATOM 141 CD GLU A 10 -25.880 0.910 9.528 1.00 0.00 C ATOM 142 OE1 GLU A 10 -26.831 1.660 9.382 1.00 0.00 O ATOM 143 OE2 GLU A 10 -25.979 -0.301 9.643 1.00 0.00 O ATOM 0 H GLU A 10 -24.265 4.715 11.784 1.00 0.00 H new ATOM 0 HA GLU A 10 -22.525 2.516 11.066 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -25.135 2.788 11.194 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -25.019 3.615 9.653 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -24.099 1.655 8.556 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -23.792 0.853 10.084 1.00 0.00 H new ATOM 150 N ARG A 11 -22.846 4.865 8.781 1.00 0.00 N ATOM 151 CA ARG A 11 -22.179 5.385 7.551 1.00 0.00 C ATOM 152 C ARG A 11 -20.711 5.713 7.838 1.00 0.00 C ATOM 153 O ARG A 11 -19.842 5.475 7.022 1.00 0.00 O ATOM 154 CB ARG A 11 -22.950 6.655 7.185 1.00 0.00 C ATOM 155 CG ARG A 11 -22.418 7.215 5.864 1.00 0.00 C ATOM 156 CD ARG A 11 -21.229 8.141 6.141 1.00 0.00 C ATOM 157 NE ARG A 11 -21.535 9.396 5.399 1.00 0.00 N ATOM 158 CZ ARG A 11 -22.106 10.395 6.014 1.00 0.00 C ATOM 159 NH1 ARG A 11 -21.556 10.903 7.083 1.00 0.00 N ATOM 160 NH2 ARG A 11 -23.228 10.886 5.561 1.00 0.00 N ATOM 0 H ARG A 11 -23.660 5.397 9.089 1.00 0.00 H new ATOM 0 HA ARG A 11 -22.187 4.655 6.741 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -24.014 6.434 7.096 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -22.844 7.398 7.976 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -22.112 6.400 5.208 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -23.205 7.762 5.346 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -21.117 8.331 7.208 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -20.295 7.697 5.797 1.00 0.00 H new ATOM 0 HE ARG A 11 -21.298 9.474 4.410 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -20.680 10.519 7.437 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -22.002 11.684 7.564 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -23.658 10.489 4.726 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -23.674 11.667 6.042 1.00 0.00 H new ATOM 174 N ARG A 12 -20.428 6.257 8.993 1.00 0.00 N ATOM 175 CA ARG A 12 -19.015 6.599 9.332 1.00 0.00 C ATOM 176 C ARG A 12 -18.168 5.326 9.405 1.00 0.00 C ATOM 177 O ARG A 12 -16.994 5.336 9.093 1.00 0.00 O ATOM 178 CB ARG A 12 -19.086 7.279 10.701 1.00 0.00 C ATOM 179 CG ARG A 12 -17.679 7.695 11.142 1.00 0.00 C ATOM 180 CD ARG A 12 -17.335 9.059 10.538 1.00 0.00 C ATOM 181 NE ARG A 12 -17.537 10.033 11.646 1.00 0.00 N ATOM 182 CZ ARG A 12 -17.678 11.303 11.381 1.00 0.00 C ATOM 183 NH1 ARG A 12 -18.722 11.718 10.717 1.00 0.00 N ATOM 184 NH2 ARG A 12 -16.777 12.157 11.781 1.00 0.00 N ATOM 0 H ARG A 12 -21.113 6.479 9.715 1.00 0.00 H new ATOM 0 HA ARG A 12 -18.555 7.244 8.583 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -19.736 8.153 10.651 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -19.522 6.600 11.434 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -17.627 7.744 12.230 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -16.951 6.950 10.821 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -16.308 9.082 10.175 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -17.979 9.288 9.689 1.00 0.00 H new ATOM 0 HE ARG A 12 -17.565 9.708 12.612 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -19.427 11.050 10.406 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -18.833 12.710 10.509 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -15.962 11.832 12.301 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -16.888 13.150 11.574 1.00 0.00 H new ATOM 198 N ARG A 13 -18.752 4.233 9.820 1.00 0.00 N ATOM 199 CA ARG A 13 -17.978 2.961 9.915 1.00 0.00 C ATOM 200 C ARG A 13 -17.824 2.324 8.529 1.00 0.00 C ATOM 201 O ARG A 13 -16.835 1.679 8.239 1.00 0.00 O ATOM 202 CB ARG A 13 -18.807 2.059 10.831 1.00 0.00 C ATOM 203 CG ARG A 13 -17.874 1.139 11.623 1.00 0.00 C ATOM 204 CD ARG A 13 -18.688 0.008 12.256 1.00 0.00 C ATOM 205 NE ARG A 13 -18.928 0.447 13.660 1.00 0.00 N ATOM 206 CZ ARG A 13 -18.512 -0.289 14.653 1.00 0.00 C ATOM 207 NH1 ARG A 13 -17.281 -0.722 14.674 1.00 0.00 N ATOM 208 NH2 ARG A 13 -19.326 -0.591 15.627 1.00 0.00 N ATOM 0 H ARG A 13 -19.731 4.166 10.097 1.00 0.00 H new ATOM 0 HA ARG A 13 -16.972 3.121 10.302 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -19.403 2.665 11.514 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -19.505 1.466 10.240 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -17.109 0.727 10.966 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -17.357 1.707 12.397 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -19.627 -0.148 11.725 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -18.144 -0.936 12.225 1.00 0.00 H new ATOM 0 HE ARG A 13 -19.417 1.323 13.844 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -16.644 -0.485 13.914 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -16.956 -1.298 15.451 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -20.288 -0.251 15.612 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -19.001 -1.167 16.404 1.00 0.00 H new ATOM 222 N SER A 14 -18.798 2.495 7.675 1.00 0.00 N ATOM 223 CA SER A 14 -18.715 1.898 6.308 1.00 0.00 C ATOM 224 C SER A 14 -17.632 2.591 5.480 1.00 0.00 C ATOM 225 O SER A 14 -17.052 1.996 4.593 1.00 0.00 O ATOM 226 CB SER A 14 -20.086 2.106 5.666 1.00 0.00 C ATOM 227 OG SER A 14 -20.953 2.770 6.578 1.00 0.00 O ATOM 0 H SER A 14 -19.650 3.023 7.865 1.00 0.00 H new ATOM 0 HA SER A 14 -18.454 0.841 6.358 1.00 0.00 H new ATOM 0 HB2 SER A 14 -19.984 2.694 4.754 1.00 0.00 H new ATOM 0 HB3 SER A 14 -20.513 1.145 5.380 1.00 0.00 H new ATOM 0 HG SER A 14 -21.102 2.201 7.362 1.00 0.00 H new ATOM 233 N TYR A 15 -17.370 3.849 5.749 1.00 0.00 N ATOM 234 CA TYR A 15 -16.330 4.601 4.970 1.00 0.00 C ATOM 235 C TYR A 15 -15.125 3.700 4.656 1.00 0.00 C ATOM 236 O TYR A 15 -14.475 3.847 3.639 1.00 0.00 O ATOM 237 CB TYR A 15 -15.938 5.785 5.871 1.00 0.00 C ATOM 238 CG TYR A 15 -14.701 5.459 6.683 1.00 0.00 C ATOM 239 CD1 TYR A 15 -14.769 4.524 7.723 1.00 0.00 C ATOM 240 CD2 TYR A 15 -13.490 6.099 6.395 1.00 0.00 C ATOM 241 CE1 TYR A 15 -13.625 4.227 8.473 1.00 0.00 C ATOM 242 CE2 TYR A 15 -12.345 5.802 7.145 1.00 0.00 C ATOM 243 CZ TYR A 15 -12.413 4.867 8.184 1.00 0.00 C ATOM 244 OH TYR A 15 -11.285 4.574 8.924 1.00 0.00 O ATOM 0 H TYR A 15 -17.834 4.391 6.478 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.701 4.942 4.004 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.754 6.668 5.259 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -16.764 6.027 6.540 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -15.704 4.032 7.947 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -13.438 6.822 5.594 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.677 3.505 9.274 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.410 6.294 6.922 1.00 0.00 H new ATOM 0 HH TYR A 15 -10.530 5.104 8.593 1.00 0.00 H new ATOM 254 N LEU A 16 -14.838 2.760 5.517 1.00 0.00 N ATOM 255 CA LEU A 16 -13.699 1.837 5.268 1.00 0.00 C ATOM 256 C LEU A 16 -13.992 0.480 5.891 1.00 0.00 C ATOM 257 O LEU A 16 -13.163 -0.104 6.560 1.00 0.00 O ATOM 258 CB LEU A 16 -12.493 2.488 5.933 1.00 0.00 C ATOM 259 CG LEU A 16 -11.270 2.297 5.038 1.00 0.00 C ATOM 260 CD1 LEU A 16 -10.270 3.425 5.287 1.00 0.00 C ATOM 261 CD2 LEU A 16 -10.611 0.952 5.353 1.00 0.00 C ATOM 0 H LEU A 16 -15.347 2.593 6.385 1.00 0.00 H new ATOM 0 HA LEU A 16 -13.524 1.673 4.205 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -12.679 3.550 6.095 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -12.317 2.043 6.912 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.581 2.314 3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.398 3.286 4.647 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.738 4.383 5.060 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.959 3.412 6.332 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.738 0.816 4.714 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.302 0.934 6.398 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -11.323 0.147 5.171 1.00 0.00 H new ATOM 273 N THR A 17 -15.173 -0.024 5.671 1.00 0.00 N ATOM 274 CA THR A 17 -15.539 -1.352 6.242 1.00 0.00 C ATOM 275 C THR A 17 -14.473 -2.399 5.885 1.00 0.00 C ATOM 276 O THR A 17 -14.033 -3.144 6.738 1.00 0.00 O ATOM 277 CB THR A 17 -16.889 -1.719 5.613 1.00 0.00 C ATOM 278 OG1 THR A 17 -17.473 -0.567 5.017 1.00 0.00 O ATOM 279 CG2 THR A 17 -17.826 -2.265 6.692 1.00 0.00 C ATOM 0 H THR A 17 -15.903 0.426 5.119 1.00 0.00 H new ATOM 0 HA THR A 17 -15.602 -1.320 7.330 1.00 0.00 H new ATOM 0 HB THR A 17 -16.732 -2.479 4.848 1.00 0.00 H new ATOM 0 HG1 THR A 17 -18.334 -0.807 4.616 1.00 0.00 H new ATOM 0 HG21 THR A 17 -18.785 -2.525 6.244 1.00 0.00 H new ATOM 0 HG22 THR A 17 -17.383 -3.153 7.143 1.00 0.00 H new ATOM 0 HG23 THR A 17 -17.979 -1.506 7.459 1.00 0.00 H new ATOM 287 N PRO A 18 -14.083 -2.420 4.632 1.00 0.00 N ATOM 288 CA PRO A 18 -13.059 -3.375 4.179 1.00 0.00 C ATOM 289 C PRO A 18 -11.679 -2.784 4.421 1.00 0.00 C ATOM 290 O PRO A 18 -11.073 -2.208 3.538 1.00 0.00 O ATOM 291 CB PRO A 18 -13.331 -3.512 2.690 1.00 0.00 C ATOM 292 CG PRO A 18 -14.013 -2.237 2.286 1.00 0.00 C ATOM 293 CD PRO A 18 -14.548 -1.571 3.533 1.00 0.00 C ATOM 0 HA PRO A 18 -13.092 -4.333 4.698 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.405 -3.654 2.134 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.962 -4.377 2.485 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.313 -1.577 1.774 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.824 -2.445 1.588 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -14.171 -0.553 3.632 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -15.636 -1.508 3.513 1.00 0.00 H new ATOM 301 N VAL A 19 -11.188 -2.906 5.615 1.00 0.00 N ATOM 302 CA VAL A 19 -9.853 -2.329 5.925 1.00 0.00 C ATOM 303 C VAL A 19 -8.737 -3.245 5.422 1.00 0.00 C ATOM 304 O VAL A 19 -7.571 -2.905 5.470 1.00 0.00 O ATOM 305 CB VAL A 19 -9.808 -2.218 7.447 1.00 0.00 C ATOM 306 CG1 VAL A 19 -8.497 -1.555 7.874 1.00 0.00 C ATOM 307 CG2 VAL A 19 -10.988 -1.375 7.939 1.00 0.00 C ATOM 0 H VAL A 19 -11.650 -3.379 6.391 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.707 -1.364 5.440 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.870 -3.216 7.881 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.466 -1.476 8.961 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.656 -2.157 7.530 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.434 -0.559 7.436 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.952 -1.298 9.026 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -10.930 -0.378 7.503 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -11.923 -1.848 7.639 1.00 0.00 H new ATOM 317 N ARG A 20 -9.093 -4.399 4.946 1.00 0.00 N ATOM 318 CA ARG A 20 -8.071 -5.363 4.431 1.00 0.00 C ATOM 319 C ARG A 20 -7.079 -4.660 3.496 1.00 0.00 C ATOM 320 O ARG A 20 -5.933 -5.052 3.390 1.00 0.00 O ATOM 321 CB ARG A 20 -8.873 -6.418 3.660 1.00 0.00 C ATOM 322 CG ARG A 20 -9.856 -5.727 2.710 1.00 0.00 C ATOM 323 CD ARG A 20 -10.252 -6.694 1.591 1.00 0.00 C ATOM 324 NE ARG A 20 -10.993 -7.789 2.276 1.00 0.00 N ATOM 325 CZ ARG A 20 -10.777 -9.033 1.942 1.00 0.00 C ATOM 326 NH1 ARG A 20 -9.559 -9.501 1.925 1.00 0.00 N ATOM 327 NH2 ARG A 20 -11.779 -9.806 1.626 1.00 0.00 N ATOM 0 H ARG A 20 -10.057 -4.726 4.888 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.483 -5.799 5.239 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.198 -7.061 3.095 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.415 -7.058 4.357 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.742 -5.406 3.258 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.401 -4.832 2.287 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.876 -6.201 0.845 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.374 -7.076 1.070 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.670 -7.567 3.006 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.776 -8.895 2.172 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.390 -10.472 1.664 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.731 -9.439 1.640 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.611 -10.778 1.365 1.00 0.00 H new ATOM 341 N ASP A 21 -7.506 -3.624 2.823 1.00 0.00 N ATOM 342 CA ASP A 21 -6.581 -2.900 1.904 1.00 0.00 C ATOM 343 C ASP A 21 -5.630 -2.020 2.706 1.00 0.00 C ATOM 344 O ASP A 21 -4.491 -1.807 2.340 1.00 0.00 O ATOM 345 CB ASP A 21 -7.483 -2.050 1.008 1.00 0.00 C ATOM 346 CG ASP A 21 -6.920 -2.034 -0.415 1.00 0.00 C ATOM 347 OD1 ASP A 21 -6.030 -1.240 -0.669 1.00 0.00 O ATOM 348 OD2 ASP A 21 -7.391 -2.816 -1.225 1.00 0.00 O ATOM 0 H ASP A 21 -8.453 -3.249 2.870 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.964 -3.582 1.318 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.495 -2.454 1.005 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.546 -1.034 1.397 1.00 0.00 H new ATOM 353 N GLU A 22 -6.102 -1.514 3.799 1.00 0.00 N ATOM 354 CA GLU A 22 -5.262 -0.643 4.657 1.00 0.00 C ATOM 355 C GLU A 22 -4.267 -1.490 5.455 1.00 0.00 C ATOM 356 O GLU A 22 -3.177 -1.053 5.769 1.00 0.00 O ATOM 357 CB GLU A 22 -6.243 0.062 5.595 1.00 0.00 C ATOM 358 CG GLU A 22 -5.730 1.470 5.907 1.00 0.00 C ATOM 359 CD GLU A 22 -6.910 2.440 5.981 1.00 0.00 C ATOM 360 OE1 GLU A 22 -7.652 2.368 6.947 1.00 0.00 O ATOM 361 OE2 GLU A 22 -7.052 3.239 5.070 1.00 0.00 O ATOM 0 H GLU A 22 -7.050 -1.668 4.143 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.677 0.069 4.074 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.229 0.117 5.133 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.355 -0.508 6.517 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.187 1.469 6.852 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.029 1.792 5.137 1.00 0.00 H new ATOM 368 N GLU A 23 -4.638 -2.698 5.787 1.00 0.00 N ATOM 369 CA GLU A 23 -3.719 -3.578 6.566 1.00 0.00 C ATOM 370 C GLU A 23 -2.635 -4.152 5.650 1.00 0.00 C ATOM 371 O GLU A 23 -1.501 -4.331 6.051 1.00 0.00 O ATOM 372 CB GLU A 23 -4.608 -4.697 7.114 1.00 0.00 C ATOM 373 CG GLU A 23 -4.297 -4.920 8.596 1.00 0.00 C ATOM 374 CD GLU A 23 -5.247 -4.079 9.450 1.00 0.00 C ATOM 375 OE1 GLU A 23 -6.444 -4.176 9.240 1.00 0.00 O ATOM 376 OE2 GLU A 23 -4.760 -3.352 10.301 1.00 0.00 O ATOM 0 H GLU A 23 -5.539 -3.114 5.552 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.208 -3.038 7.363 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.659 -4.435 6.988 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.439 -5.617 6.554 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.404 -5.975 8.846 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.263 -4.646 8.807 1.00 0.00 H new ATOM 383 N SER A 24 -2.975 -4.440 4.422 1.00 0.00 N ATOM 384 CA SER A 24 -1.964 -5.003 3.478 1.00 0.00 C ATOM 385 C SER A 24 -0.967 -3.918 3.066 1.00 0.00 C ATOM 386 O SER A 24 0.218 -4.162 2.948 1.00 0.00 O ATOM 387 CB SER A 24 -2.770 -5.477 2.269 1.00 0.00 C ATOM 388 OG SER A 24 -3.004 -6.875 2.380 1.00 0.00 O ATOM 0 H SER A 24 -3.908 -4.310 4.031 1.00 0.00 H new ATOM 0 HA SER A 24 -1.387 -5.813 3.925 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.718 -4.941 2.216 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.229 -5.259 1.348 1.00 0.00 H new ATOM 0 HG SER A 24 -3.522 -7.182 1.607 1.00 0.00 H new ATOM 394 N GLU A 25 -1.438 -2.719 2.847 1.00 0.00 N ATOM 395 CA GLU A 25 -0.520 -1.614 2.444 1.00 0.00 C ATOM 396 C GLU A 25 0.342 -1.184 3.634 1.00 0.00 C ATOM 397 O GLU A 25 1.498 -0.837 3.482 1.00 0.00 O ATOM 398 CB GLU A 25 -1.437 -0.472 2.006 1.00 0.00 C ATOM 399 CG GLU A 25 -0.594 0.666 1.426 1.00 0.00 C ATOM 400 CD GLU A 25 -1.419 1.437 0.394 1.00 0.00 C ATOM 401 OE1 GLU A 25 -2.610 1.587 0.608 1.00 0.00 O ATOM 402 OE2 GLU A 25 -0.845 1.864 -0.595 1.00 0.00 O ATOM 0 H GLU A 25 -2.420 -2.457 2.930 1.00 0.00 H new ATOM 0 HA GLU A 25 0.162 -1.914 1.648 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.148 -0.828 1.261 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.018 -0.112 2.855 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.271 1.336 2.223 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.307 0.265 0.961 1.00 0.00 H new ATOM 409 N SER A 26 -0.211 -1.209 4.817 1.00 0.00 N ATOM 410 CA SER A 26 0.574 -0.804 6.019 1.00 0.00 C ATOM 411 C SER A 26 1.574 -1.902 6.391 1.00 0.00 C ATOM 412 O SER A 26 2.692 -1.629 6.783 1.00 0.00 O ATOM 413 CB SER A 26 -0.462 -0.625 7.129 1.00 0.00 C ATOM 414 OG SER A 26 -0.959 0.707 7.097 1.00 0.00 O ATOM 0 H SER A 26 -1.173 -1.493 5.003 1.00 0.00 H new ATOM 0 HA SER A 26 1.149 0.106 5.849 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.280 -1.334 6.997 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.012 -0.834 8.099 1.00 0.00 H new ATOM 0 HG SER A 26 -1.625 0.825 7.806 1.00 0.00 H new ATOM 420 N GLN A 27 1.178 -3.141 6.268 1.00 0.00 N ATOM 421 CA GLN A 27 2.104 -4.260 6.612 1.00 0.00 C ATOM 422 C GLN A 27 3.332 -4.229 5.699 1.00 0.00 C ATOM 423 O GLN A 27 4.455 -4.342 6.149 1.00 0.00 O ATOM 424 CB GLN A 27 1.293 -5.535 6.374 1.00 0.00 C ATOM 425 CG GLN A 27 2.031 -6.731 6.977 1.00 0.00 C ATOM 426 CD GLN A 27 1.773 -7.974 6.124 1.00 0.00 C ATOM 427 OE1 GLN A 27 2.358 -8.134 5.071 1.00 0.00 O ATOM 428 NE2 GLN A 27 0.915 -8.867 6.535 1.00 0.00 N ATOM 0 H GLN A 27 0.254 -3.427 5.944 1.00 0.00 H new ATOM 0 HA GLN A 27 2.467 -4.194 7.637 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.305 -5.439 6.825 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.143 -5.688 5.305 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.100 -6.525 7.025 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.694 -6.902 7.999 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.424 -8.733 7.419 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.736 -9.699 5.973 1.00 0.00 H new ATOM 437 N ARG A 28 3.125 -4.076 4.418 1.00 0.00 N ATOM 438 CA ARG A 28 4.279 -4.037 3.473 1.00 0.00 C ATOM 439 C ARG A 28 5.057 -2.730 3.642 1.00 0.00 C ATOM 440 O ARG A 28 6.257 -2.683 3.456 1.00 0.00 O ATOM 441 CB ARG A 28 3.655 -4.113 2.078 1.00 0.00 C ATOM 442 CG ARG A 28 4.706 -4.587 1.072 1.00 0.00 C ATOM 443 CD ARG A 28 4.530 -3.830 -0.247 1.00 0.00 C ATOM 444 NE ARG A 28 3.172 -4.209 -0.728 1.00 0.00 N ATOM 445 CZ ARG A 28 3.042 -4.991 -1.765 1.00 0.00 C ATOM 446 NH1 ARG A 28 2.993 -4.479 -2.965 1.00 0.00 N ATOM 447 NH2 ARG A 28 2.960 -6.283 -1.603 1.00 0.00 N ATOM 0 H ARG A 28 2.207 -3.976 3.985 1.00 0.00 H new ATOM 0 HA ARG A 28 4.983 -4.851 3.649 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.808 -4.798 2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.272 -3.135 1.786 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.707 -4.418 1.469 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.606 -5.659 0.904 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.610 -2.753 -0.098 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.297 -4.110 -0.969 1.00 0.00 H new ATOM 0 HE ARG A 28 2.344 -3.858 -0.247 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.056 -3.469 -3.091 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.891 -5.089 -3.776 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.997 -6.683 -0.665 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.858 -6.893 -2.414 1.00 0.00 H new ATOM 461 N LYS A 29 4.382 -1.667 3.991 1.00 0.00 N ATOM 462 CA LYS A 29 5.083 -0.361 4.170 1.00 0.00 C ATOM 463 C LYS A 29 6.104 -0.460 5.307 1.00 0.00 C ATOM 464 O LYS A 29 7.204 0.048 5.210 1.00 0.00 O ATOM 465 CB LYS A 29 3.980 0.637 4.524 1.00 0.00 C ATOM 466 CG LYS A 29 3.500 1.340 3.254 1.00 0.00 C ATOM 467 CD LYS A 29 2.531 2.464 3.626 1.00 0.00 C ATOM 468 CE LYS A 29 3.316 3.756 3.869 1.00 0.00 C ATOM 469 NZ LYS A 29 2.629 4.411 5.017 1.00 0.00 N ATOM 0 H LYS A 29 3.376 -1.646 4.160 1.00 0.00 H new ATOM 0 HA LYS A 29 5.631 -0.061 3.277 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.148 0.121 5.003 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.354 1.370 5.239 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.351 1.746 2.707 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.008 0.625 2.594 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.805 2.612 2.827 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.970 2.193 4.520 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.360 3.546 4.101 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.308 4.395 2.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.109 5.305 5.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.639 4.604 4.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.659 3.782 5.844 1.00 0.00 H new ATOM 483 N ALA A 30 5.747 -1.107 6.383 1.00 0.00 N ATOM 484 CA ALA A 30 6.696 -1.238 7.527 1.00 0.00 C ATOM 485 C ALA A 30 7.835 -2.194 7.161 1.00 0.00 C ATOM 486 O ALA A 30 8.988 -1.939 7.448 1.00 0.00 O ATOM 487 CB ALA A 30 5.863 -1.811 8.674 1.00 0.00 C ATOM 0 H ALA A 30 4.839 -1.551 6.520 1.00 0.00 H new ATOM 0 HA ALA A 30 7.153 -0.285 7.794 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.494 -1.936 9.554 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.046 -1.128 8.907 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.455 -2.778 8.379 1.00 0.00 H new ATOM 493 N ARG A 31 7.520 -3.293 6.528 1.00 0.00 N ATOM 494 CA ARG A 31 8.582 -4.266 6.142 1.00 0.00 C ATOM 495 C ARG A 31 9.401 -3.717 4.971 1.00 0.00 C ATOM 496 O ARG A 31 10.611 -3.833 4.940 1.00 0.00 O ATOM 497 CB ARG A 31 7.831 -5.532 5.727 1.00 0.00 C ATOM 498 CG ARG A 31 7.703 -6.468 6.930 1.00 0.00 C ATOM 499 CD ARG A 31 6.402 -7.267 6.821 1.00 0.00 C ATOM 500 NE ARG A 31 6.807 -8.589 6.270 1.00 0.00 N ATOM 501 CZ ARG A 31 6.306 -9.008 5.141 1.00 0.00 C ATOM 502 NH1 ARG A 31 6.804 -8.587 4.010 1.00 0.00 N ATOM 503 NH2 ARG A 31 5.307 -9.847 5.141 1.00 0.00 N ATOM 0 H ARG A 31 6.572 -3.559 6.262 1.00 0.00 H new ATOM 0 HA ARG A 31 9.281 -4.458 6.956 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.842 -5.273 5.348 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.362 -6.033 4.918 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.556 -7.146 6.969 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.711 -5.891 7.855 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.922 -7.375 7.794 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.687 -6.769 6.167 1.00 0.00 H new ATOM 0 HE ARG A 31 7.477 -9.168 6.776 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.585 -7.931 4.009 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.412 -8.915 3.127 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.917 -10.176 6.024 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.916 -10.174 4.258 1.00 0.00 H new ATOM 517 N SER A 32 8.752 -3.122 4.007 1.00 0.00 N ATOM 518 CA SER A 32 9.492 -2.565 2.836 1.00 0.00 C ATOM 519 C SER A 32 10.427 -1.440 3.289 1.00 0.00 C ATOM 520 O SER A 32 11.541 -1.320 2.818 1.00 0.00 O ATOM 521 CB SER A 32 8.412 -2.020 1.903 1.00 0.00 C ATOM 522 OG SER A 32 7.641 -3.100 1.394 1.00 0.00 O ATOM 0 H SER A 32 7.740 -2.997 3.979 1.00 0.00 H new ATOM 0 HA SER A 32 10.111 -3.316 2.345 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.770 -1.322 2.440 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.869 -1.467 1.083 1.00 0.00 H new ATOM 0 HG SER A 32 7.130 -3.510 2.123 1.00 0.00 H new ATOM 528 N ARG A 33 9.981 -0.616 4.200 1.00 0.00 N ATOM 529 CA ARG A 33 10.845 0.502 4.684 1.00 0.00 C ATOM 530 C ARG A 33 12.046 -0.053 5.454 1.00 0.00 C ATOM 531 O ARG A 33 13.165 0.387 5.278 1.00 0.00 O ATOM 532 CB ARG A 33 9.949 1.326 5.609 1.00 0.00 C ATOM 533 CG ARG A 33 9.242 2.415 4.799 1.00 0.00 C ATOM 534 CD ARG A 33 10.201 3.587 4.572 1.00 0.00 C ATOM 535 NE ARG A 33 9.673 4.289 3.370 1.00 0.00 N ATOM 536 CZ ARG A 33 8.856 5.297 3.510 1.00 0.00 C ATOM 537 NH1 ARG A 33 7.574 5.088 3.623 1.00 0.00 N ATOM 538 NH2 ARG A 33 9.323 6.516 3.536 1.00 0.00 N ATOM 0 H ARG A 33 9.057 -0.668 4.630 1.00 0.00 H new ATOM 0 HA ARG A 33 11.242 1.100 3.864 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.214 0.681 6.090 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.545 1.777 6.402 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.909 2.013 3.842 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.352 2.757 5.328 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.226 4.250 5.437 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.220 3.237 4.409 1.00 0.00 H new ATOM 0 HE ARG A 33 9.950 3.982 2.437 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.209 4.136 3.602 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.936 5.877 3.732 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.326 6.680 3.447 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.685 7.304 3.645 1.00 0.00 H new ATOM 552 N GLN A 34 11.821 -1.018 6.306 1.00 0.00 N ATOM 553 CA GLN A 34 12.948 -1.605 7.089 1.00 0.00 C ATOM 554 C GLN A 34 13.812 -2.490 6.187 1.00 0.00 C ATOM 555 O GLN A 34 15.025 -2.458 6.250 1.00 0.00 O ATOM 556 CB GLN A 34 12.282 -2.440 8.183 1.00 0.00 C ATOM 557 CG GLN A 34 12.264 -1.650 9.492 1.00 0.00 C ATOM 558 CD GLN A 34 10.953 -0.870 9.604 1.00 0.00 C ATOM 559 OE1 GLN A 34 9.895 -1.455 9.742 1.00 0.00 O ATOM 560 NE2 GLN A 34 10.975 0.433 9.547 1.00 0.00 N ATOM 0 H GLN A 34 10.905 -1.425 6.494 1.00 0.00 H new ATOM 0 HA GLN A 34 13.603 -0.840 7.506 1.00 0.00 H new ATOM 0 HB2 GLN A 34 11.265 -2.699 7.889 1.00 0.00 H new ATOM 0 HB3 GLN A 34 12.822 -3.377 8.319 1.00 0.00 H new ATOM 0 HG2 GLN A 34 12.369 -2.328 10.339 1.00 0.00 H new ATOM 0 HG3 GLN A 34 13.111 -0.964 9.526 1.00 0.00 H new ATOM 0 HE21 GLN A 34 11.862 0.924 9.431 1.00 0.00 H new ATOM 0 HE22 GLN A 34 10.105 0.961 9.618 1.00 0.00 H new ATOM 569 N ALA A 35 13.195 -3.280 5.350 1.00 0.00 N ATOM 570 CA ALA A 35 13.979 -4.169 4.443 1.00 0.00 C ATOM 571 C ALA A 35 14.832 -3.329 3.488 1.00 0.00 C ATOM 572 O ALA A 35 15.947 -3.684 3.161 1.00 0.00 O ATOM 573 CB ALA A 35 12.933 -4.969 3.666 1.00 0.00 C ATOM 0 H ALA A 35 12.182 -3.349 5.255 1.00 0.00 H new ATOM 0 HA ALA A 35 14.661 -4.819 4.991 1.00 0.00 H new ATOM 0 HB1 ALA A 35 13.433 -5.648 2.975 1.00 0.00 H new ATOM 0 HB2 ALA A 35 12.324 -5.544 4.363 1.00 0.00 H new ATOM 0 HB3 ALA A 35 12.295 -4.286 3.105 1.00 0.00 H new ATOM 579 N ARG A 36 14.314 -2.217 3.040 1.00 0.00 N ATOM 580 CA ARG A 36 15.094 -1.351 2.107 1.00 0.00 C ATOM 581 C ARG A 36 16.219 -0.640 2.862 1.00 0.00 C ATOM 582 O ARG A 36 17.310 -0.472 2.353 1.00 0.00 O ATOM 583 CB ARG A 36 14.083 -0.337 1.567 1.00 0.00 C ATOM 584 CG ARG A 36 14.734 0.496 0.461 1.00 0.00 C ATOM 585 CD ARG A 36 15.279 1.798 1.053 1.00 0.00 C ATOM 586 NE ARG A 36 14.141 2.757 0.981 1.00 0.00 N ATOM 587 CZ ARG A 36 14.208 3.788 0.185 1.00 0.00 C ATOM 588 NH1 ARG A 36 14.576 3.631 -1.057 1.00 0.00 N ATOM 589 NH2 ARG A 36 13.906 4.977 0.631 1.00 0.00 N ATOM 0 H ARG A 36 13.385 -1.870 3.279 1.00 0.00 H new ATOM 0 HA ARG A 36 15.562 -1.923 1.306 1.00 0.00 H new ATOM 0 HB2 ARG A 36 13.206 -0.854 1.178 1.00 0.00 H new ATOM 0 HB3 ARG A 36 13.739 0.313 2.372 1.00 0.00 H new ATOM 0 HG2 ARG A 36 15.541 -0.069 -0.006 1.00 0.00 H new ATOM 0 HG3 ARG A 36 14.005 0.716 -0.319 1.00 0.00 H new ATOM 0 HD2 ARG A 36 15.612 1.656 2.081 1.00 0.00 H new ATOM 0 HD3 ARG A 36 16.138 2.160 0.488 1.00 0.00 H new ATOM 0 HE ARG A 36 13.310 2.607 1.554 1.00 0.00 H new ATOM 0 HH11 ARG A 36 14.811 2.702 -1.406 1.00 0.00 H new ATOM 0 HH12 ARG A 36 14.628 4.438 -1.679 1.00 0.00 H new ATOM 0 HH21 ARG A 36 13.618 5.100 1.602 1.00 0.00 H new ATOM 0 HH22 ARG A 36 13.958 5.784 0.009 1.00 0.00 H new ATOM 603 N GLN A 37 15.962 -0.222 4.072 1.00 0.00 N ATOM 604 CA GLN A 37 17.016 0.478 4.863 1.00 0.00 C ATOM 605 C GLN A 37 18.075 -0.523 5.334 1.00 0.00 C ATOM 606 O GLN A 37 19.256 -0.235 5.338 1.00 0.00 O ATOM 607 CB GLN A 37 16.282 1.084 6.059 1.00 0.00 C ATOM 608 CG GLN A 37 17.261 1.913 6.893 1.00 0.00 C ATOM 609 CD GLN A 37 16.579 2.357 8.189 1.00 0.00 C ATOM 610 OE1 GLN A 37 15.749 3.244 8.179 1.00 0.00 O ATOM 611 NE2 GLN A 37 16.897 1.773 9.312 1.00 0.00 N ATOM 0 H GLN A 37 15.067 -0.335 4.548 1.00 0.00 H new ATOM 0 HA GLN A 37 17.534 1.238 4.277 1.00 0.00 H new ATOM 0 HB2 GLN A 37 15.460 1.711 5.715 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.846 0.294 6.670 1.00 0.00 H new ATOM 0 HG2 GLN A 37 18.150 1.325 7.120 1.00 0.00 H new ATOM 0 HG3 GLN A 37 17.591 2.784 6.327 1.00 0.00 H new ATOM 0 HE21 GLN A 37 17.594 1.028 9.320 1.00 0.00 H new ATOM 0 HE22 GLN A 37 16.449 2.061 10.182 1.00 0.00 H new ATOM 620 N SER A 38 17.660 -1.696 5.729 1.00 0.00 N ATOM 621 CA SER A 38 18.641 -2.718 6.200 1.00 0.00 C ATOM 622 C SER A 38 19.602 -3.089 5.068 1.00 0.00 C ATOM 623 O SER A 38 20.806 -3.043 5.224 1.00 0.00 O ATOM 624 CB SER A 38 17.797 -3.926 6.603 1.00 0.00 C ATOM 625 OG SER A 38 18.449 -4.624 7.657 1.00 0.00 O ATOM 0 H SER A 38 16.684 -1.992 5.746 1.00 0.00 H new ATOM 0 HA SER A 38 19.249 -2.353 7.028 1.00 0.00 H new ATOM 0 HB2 SER A 38 16.807 -3.602 6.924 1.00 0.00 H new ATOM 0 HB3 SER A 38 17.654 -4.586 5.748 1.00 0.00 H new ATOM 0 HG SER A 38 17.909 -5.399 7.919 1.00 0.00 H new ATOM 631 N ARG A 39 19.076 -3.455 3.929 1.00 0.00 N ATOM 632 CA ARG A 39 19.959 -3.830 2.784 1.00 0.00 C ATOM 633 C ARG A 39 20.813 -2.632 2.360 1.00 0.00 C ATOM 634 O ARG A 39 21.936 -2.784 1.920 1.00 0.00 O ATOM 635 CB ARG A 39 19.003 -4.230 1.659 1.00 0.00 C ATOM 636 CG ARG A 39 18.852 -5.755 1.628 1.00 0.00 C ATOM 637 CD ARG A 39 17.416 -6.138 1.998 1.00 0.00 C ATOM 638 NE ARG A 39 17.471 -6.477 3.447 1.00 0.00 N ATOM 639 CZ ARG A 39 16.584 -7.283 3.964 1.00 0.00 C ATOM 640 NH1 ARG A 39 16.329 -8.427 3.389 1.00 0.00 N ATOM 641 NH2 ARG A 39 15.952 -6.946 5.054 1.00 0.00 N ATOM 0 H ARG A 39 18.075 -3.511 3.741 1.00 0.00 H new ATOM 0 HA ARG A 39 20.646 -4.636 3.041 1.00 0.00 H new ATOM 0 HB2 ARG A 39 18.031 -3.762 1.811 1.00 0.00 H new ATOM 0 HB3 ARG A 39 19.383 -3.873 0.702 1.00 0.00 H new ATOM 0 HG2 ARG A 39 19.096 -6.134 0.636 1.00 0.00 H new ATOM 0 HG3 ARG A 39 19.553 -6.214 2.326 1.00 0.00 H new ATOM 0 HD2 ARG A 39 16.727 -5.315 1.811 1.00 0.00 H new ATOM 0 HD3 ARG A 39 17.068 -6.985 1.407 1.00 0.00 H new ATOM 0 HE ARG A 39 18.202 -6.079 4.036 1.00 0.00 H new ATOM 0 HH11 ARG A 39 16.823 -8.690 2.536 1.00 0.00 H new ATOM 0 HH12 ARG A 39 15.636 -9.057 3.792 1.00 0.00 H new ATOM 0 HH21 ARG A 39 16.151 -6.052 5.503 1.00 0.00 H new ATOM 0 HH22 ARG A 39 15.259 -7.576 5.457 1.00 0.00 H new ATOM 655 N ARG A 40 20.288 -1.442 2.490 1.00 0.00 N ATOM 656 CA ARG A 40 21.069 -0.232 2.095 1.00 0.00 C ATOM 657 C ARG A 40 22.170 0.045 3.123 1.00 0.00 C ATOM 658 O ARG A 40 23.293 0.354 2.773 1.00 0.00 O ATOM 659 CB ARG A 40 20.051 0.909 2.077 1.00 0.00 C ATOM 660 CG ARG A 40 19.383 0.975 0.702 1.00 0.00 C ATOM 661 CD ARG A 40 20.134 1.973 -0.183 1.00 0.00 C ATOM 662 NE ARG A 40 21.295 1.210 -0.720 1.00 0.00 N ATOM 663 CZ ARG A 40 21.204 0.609 -1.875 1.00 0.00 C ATOM 664 NH1 ARG A 40 20.692 1.237 -2.898 1.00 0.00 N ATOM 665 NH2 ARG A 40 21.624 -0.620 -2.006 1.00 0.00 N ATOM 0 H ARG A 40 19.353 -1.255 2.852 1.00 0.00 H new ATOM 0 HA ARG A 40 21.560 -0.354 1.129 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.300 0.752 2.851 1.00 0.00 H new ATOM 0 HB3 ARG A 40 20.545 1.855 2.299 1.00 0.00 H new ATOM 0 HG2 ARG A 40 19.384 -0.011 0.238 1.00 0.00 H new ATOM 0 HG3 ARG A 40 18.341 1.277 0.806 1.00 0.00 H new ATOM 0 HD2 ARG A 40 19.499 2.344 -0.987 1.00 0.00 H new ATOM 0 HD3 ARG A 40 20.462 2.840 0.390 1.00 0.00 H new ATOM 0 HE ARG A 40 22.162 1.157 -0.185 1.00 0.00 H new ATOM 0 HH11 ARG A 40 20.363 2.197 -2.795 1.00 0.00 H new ATOM 0 HH12 ARG A 40 20.621 0.768 -3.801 1.00 0.00 H new ATOM 0 HH21 ARG A 40 22.023 -1.111 -1.206 1.00 0.00 H new ATOM 0 HH22 ARG A 40 21.553 -1.090 -2.909 1.00 0.00 H new ATOM 679 N SER A 41 21.855 -0.062 4.386 1.00 0.00 N ATOM 680 CA SER A 41 22.885 0.196 5.437 1.00 0.00 C ATOM 681 C SER A 41 23.962 -0.888 5.395 1.00 0.00 C ATOM 682 O SER A 41 25.130 -0.609 5.205 1.00 0.00 O ATOM 683 CB SER A 41 22.121 0.133 6.756 1.00 0.00 C ATOM 684 OG SER A 41 22.560 1.185 7.605 1.00 0.00 O ATOM 0 H SER A 41 20.931 -0.316 4.736 1.00 0.00 H new ATOM 0 HA SER A 41 23.388 1.153 5.298 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.050 0.221 6.573 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.284 -0.831 7.238 1.00 0.00 H new ATOM 0 HG SER A 41 22.069 1.148 8.453 1.00 0.00 H new ATOM 791 N ASP A 49 29.540 -7.308 -4.287 1.00 0.00 N ATOM 792 CA ASP A 49 30.717 -6.760 -5.024 1.00 0.00 C ATOM 793 C ASP A 49 31.602 -7.900 -5.536 1.00 0.00 C ATOM 794 O ASP A 49 32.169 -7.824 -6.608 1.00 0.00 O ATOM 795 CB ASP A 49 31.470 -5.918 -3.994 1.00 0.00 C ATOM 796 CG ASP A 49 30.688 -4.634 -3.712 1.00 0.00 C ATOM 797 OD1 ASP A 49 29.473 -4.709 -3.632 1.00 0.00 O ATOM 798 OD2 ASP A 49 31.317 -3.597 -3.579 1.00 0.00 O ATOM 0 HA ASP A 49 30.422 -6.174 -5.895 1.00 0.00 H new ATOM 0 HB2 ASP A 49 31.603 -6.485 -3.073 1.00 0.00 H new ATOM 0 HB3 ASP A 49 32.466 -5.675 -4.365 1.00 0.00 H new ATOM 803 N LEU A 50 31.727 -8.954 -4.773 1.00 0.00 N ATOM 804 CA LEU A 50 32.578 -10.099 -5.213 1.00 0.00 C ATOM 805 C LEU A 50 32.031 -10.701 -6.511 1.00 0.00 C ATOM 806 O LEU A 50 32.776 -11.060 -7.401 1.00 0.00 O ATOM 807 CB LEU A 50 32.498 -11.117 -4.074 1.00 0.00 C ATOM 808 CG LEU A 50 33.808 -11.904 -3.998 1.00 0.00 C ATOM 809 CD1 LEU A 50 34.789 -11.175 -3.078 1.00 0.00 C ATOM 810 CD2 LEU A 50 33.529 -13.301 -3.439 1.00 0.00 C ATOM 0 H LEU A 50 31.277 -9.072 -3.865 1.00 0.00 H new ATOM 0 HA LEU A 50 33.605 -9.793 -5.414 1.00 0.00 H new ATOM 0 HB2 LEU A 50 32.313 -10.607 -3.129 1.00 0.00 H new ATOM 0 HB3 LEU A 50 31.662 -11.797 -4.238 1.00 0.00 H new ATOM 0 HG LEU A 50 34.240 -11.989 -4.995 1.00 0.00 H new ATOM 0 HD11 LEU A 50 35.722 -11.736 -3.024 1.00 0.00 H new ATOM 0 HD12 LEU A 50 34.987 -10.179 -3.473 1.00 0.00 H new ATOM 0 HD13 LEU A 50 34.358 -11.091 -2.080 1.00 0.00 H new ATOM 0 HD21 LEU A 50 34.461 -13.864 -3.384 1.00 0.00 H new ATOM 0 HD22 LEU A 50 33.098 -13.214 -2.442 1.00 0.00 H new ATOM 0 HD23 LEU A 50 32.829 -13.821 -4.093 1.00 0.00 H new ATOM 822 N GLN A 51 30.734 -10.814 -6.622 1.00 0.00 N ATOM 823 CA GLN A 51 30.137 -11.393 -7.862 1.00 0.00 C ATOM 824 C GLN A 51 30.486 -10.523 -9.072 1.00 0.00 C ATOM 825 O GLN A 51 30.828 -11.020 -10.128 1.00 0.00 O ATOM 826 CB GLN A 51 28.628 -11.392 -7.616 1.00 0.00 C ATOM 827 CG GLN A 51 28.211 -12.723 -6.986 1.00 0.00 C ATOM 828 CD GLN A 51 26.750 -12.641 -6.537 1.00 0.00 C ATOM 829 OE1 GLN A 51 25.855 -12.567 -7.354 1.00 0.00 O ATOM 830 NE2 GLN A 51 26.473 -12.653 -5.262 1.00 0.00 N ATOM 0 H GLN A 51 30.062 -10.531 -5.909 1.00 0.00 H new ATOM 0 HA GLN A 51 30.513 -12.394 -8.072 1.00 0.00 H new ATOM 0 HB2 GLN A 51 28.357 -10.566 -6.959 1.00 0.00 H new ATOM 0 HB3 GLN A 51 28.096 -11.240 -8.555 1.00 0.00 H new ATOM 0 HG2 GLN A 51 28.337 -13.533 -7.705 1.00 0.00 H new ATOM 0 HG3 GLN A 51 28.852 -12.951 -6.134 1.00 0.00 H new ATOM 0 HE21 GLN A 51 27.226 -12.715 -4.577 1.00 0.00 H new ATOM 0 HE22 GLN A 51 25.503 -12.600 -4.950 1.00 0.00 H new ATOM 839 N GLU A 52 30.401 -9.227 -8.926 1.00 0.00 N ATOM 840 CA GLU A 52 30.727 -8.323 -10.067 1.00 0.00 C ATOM 841 C GLU A 52 32.234 -8.342 -10.342 1.00 0.00 C ATOM 842 O GLU A 52 32.667 -8.312 -11.478 1.00 0.00 O ATOM 843 CB GLU A 52 30.284 -6.931 -9.612 1.00 0.00 C ATOM 844 CG GLU A 52 28.857 -6.667 -10.097 1.00 0.00 C ATOM 845 CD GLU A 52 28.616 -5.158 -10.173 1.00 0.00 C ATOM 846 OE1 GLU A 52 28.677 -4.515 -9.139 1.00 0.00 O ATOM 847 OE2 GLU A 52 28.372 -4.671 -11.265 1.00 0.00 O ATOM 0 H GLU A 52 30.120 -8.756 -8.066 1.00 0.00 H new ATOM 0 HA GLU A 52 30.231 -8.627 -10.988 1.00 0.00 H new ATOM 0 HB2 GLU A 52 30.329 -6.860 -8.525 1.00 0.00 H new ATOM 0 HB3 GLU A 52 30.961 -6.174 -10.009 1.00 0.00 H new ATOM 0 HG2 GLU A 52 28.705 -7.120 -11.076 1.00 0.00 H new ATOM 0 HG3 GLU A 52 28.139 -7.127 -9.418 1.00 0.00 H new ATOM 854 N ALA A 53 33.034 -8.394 -9.312 1.00 0.00 N ATOM 855 CA ALA A 53 34.512 -8.416 -9.512 1.00 0.00 C ATOM 856 C ALA A 53 34.946 -9.761 -10.102 1.00 0.00 C ATOM 857 O ALA A 53 35.890 -9.840 -10.862 1.00 0.00 O ATOM 858 CB ALA A 53 35.107 -8.227 -8.115 1.00 0.00 C ATOM 0 H ALA A 53 32.728 -8.422 -8.339 1.00 0.00 H new ATOM 0 HA ALA A 53 34.845 -7.642 -10.204 1.00 0.00 H new ATOM 0 HB1 ALA A 53 36.195 -8.232 -8.179 1.00 0.00 H new ATOM 0 HB2 ALA A 53 34.772 -7.275 -7.703 1.00 0.00 H new ATOM 0 HB3 ALA A 53 34.778 -9.039 -7.467 1.00 0.00 H new ATOM 864 N GLU A 54 34.260 -10.818 -9.758 1.00 0.00 N ATOM 865 CA GLU A 54 34.630 -12.158 -10.299 1.00 0.00 C ATOM 866 C GLU A 54 34.378 -12.206 -11.808 1.00 0.00 C ATOM 867 O GLU A 54 35.229 -12.609 -12.577 1.00 0.00 O ATOM 868 CB GLU A 54 33.718 -13.148 -9.572 1.00 0.00 C ATOM 869 CG GLU A 54 34.482 -13.793 -8.414 1.00 0.00 C ATOM 870 CD GLU A 54 34.028 -15.245 -8.247 1.00 0.00 C ATOM 871 OE1 GLU A 54 32.915 -15.447 -7.791 1.00 0.00 O ATOM 872 OE2 GLU A 54 34.802 -16.128 -8.576 1.00 0.00 O ATOM 0 H GLU A 54 33.460 -10.811 -9.126 1.00 0.00 H new ATOM 0 HA GLU A 54 35.684 -12.388 -10.144 1.00 0.00 H new ATOM 0 HB2 GLU A 54 32.833 -12.634 -9.196 1.00 0.00 H new ATOM 0 HB3 GLU A 54 33.371 -13.915 -10.265 1.00 0.00 H new ATOM 0 HG2 GLU A 54 35.554 -13.756 -8.607 1.00 0.00 H new ATOM 0 HG3 GLU A 54 34.304 -13.237 -7.493 1.00 0.00 H new ATOM 879 N LYS A 55 33.214 -11.796 -12.239 1.00 0.00 N ATOM 880 CA LYS A 55 32.905 -11.816 -13.699 1.00 0.00 C ATOM 881 C LYS A 55 33.869 -10.898 -14.456 1.00 0.00 C ATOM 882 O LYS A 55 34.528 -11.311 -15.391 1.00 0.00 O ATOM 883 CB LYS A 55 31.470 -11.297 -13.811 1.00 0.00 C ATOM 884 CG LYS A 55 30.498 -12.480 -13.850 1.00 0.00 C ATOM 885 CD LYS A 55 29.383 -12.263 -12.824 1.00 0.00 C ATOM 886 CE LYS A 55 28.251 -11.456 -13.464 1.00 0.00 C ATOM 887 NZ LYS A 55 27.197 -11.374 -12.414 1.00 0.00 N ATOM 0 H LYS A 55 32.463 -11.448 -11.642 1.00 0.00 H new ATOM 0 HA LYS A 55 33.011 -12.812 -14.129 1.00 0.00 H new ATOM 0 HB2 LYS A 55 31.239 -10.651 -12.964 1.00 0.00 H new ATOM 0 HB3 LYS A 55 31.360 -10.693 -14.712 1.00 0.00 H new ATOM 0 HG2 LYS A 55 30.073 -12.581 -14.848 1.00 0.00 H new ATOM 0 HG3 LYS A 55 31.029 -13.407 -13.634 1.00 0.00 H new ATOM 0 HD2 LYS A 55 29.006 -13.223 -12.472 1.00 0.00 H new ATOM 0 HD3 LYS A 55 29.773 -11.736 -11.953 1.00 0.00 H new ATOM 0 HE2 LYS A 55 28.592 -10.464 -13.760 1.00 0.00 H new ATOM 0 HE3 LYS A 55 27.876 -11.946 -14.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 26.386 -10.834 -12.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 26.888 -12.333 -12.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 27.581 -10.897 -11.573 1.00 0.00 H new ATOM 901 N THR A 56 33.956 -9.655 -14.059 1.00 0.00 N ATOM 902 CA THR A 56 34.879 -8.711 -14.756 1.00 0.00 C ATOM 903 C THR A 56 36.324 -9.203 -14.644 1.00 0.00 C ATOM 904 O THR A 56 37.072 -9.185 -15.603 1.00 0.00 O ATOM 905 CB THR A 56 34.711 -7.373 -14.030 1.00 0.00 C ATOM 906 OG1 THR A 56 35.066 -7.529 -12.662 1.00 0.00 O ATOM 907 CG2 THR A 56 33.258 -6.906 -14.136 1.00 0.00 C ATOM 0 H THR A 56 33.429 -9.253 -13.284 1.00 0.00 H new ATOM 0 HA THR A 56 34.652 -8.627 -15.819 1.00 0.00 H new ATOM 0 HB THR A 56 35.360 -6.628 -14.490 1.00 0.00 H new ATOM 0 HG1 THR A 56 34.286 -7.837 -12.155 1.00 0.00 H new ATOM 0 HG21 THR A 56 33.143 -5.954 -13.618 1.00 0.00 H new ATOM 0 HG22 THR A 56 32.991 -6.783 -15.186 1.00 0.00 H new ATOM 0 HG23 THR A 56 32.603 -7.648 -13.680 1.00 0.00 H new