USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=12 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 -43:sc= 0.37 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 110:sc= 0.917 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -2.3 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 97:sc= 0.265 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 37 GLN : amide:sc= -1.32 K(o=-1.3,f=-5.1!) USER MOD Single : A 38 SER OG : rot 73:sc= 1.22 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+ -166:sc= -0.533 (180deg=-1.23) USER MOD Single : A 56 THR OG1 : rot 82:sc= 0.729 USER MOD ----------------------------------------------------------------- ATOM 52 N THR A 5 -27.825 5.959 18.731 1.00 0.00 N ATOM 53 CA THR A 5 -26.602 6.518 18.085 1.00 0.00 C ATOM 54 C THR A 5 -25.823 5.406 17.380 1.00 0.00 C ATOM 55 O THR A 5 -25.182 5.627 16.372 1.00 0.00 O ATOM 56 CB THR A 5 -25.780 7.111 19.230 1.00 0.00 C ATOM 57 OG1 THR A 5 -25.623 6.136 20.251 1.00 0.00 O ATOM 58 CG2 THR A 5 -26.499 8.336 19.796 1.00 0.00 C ATOM 0 HA THR A 5 -26.840 7.266 17.329 1.00 0.00 H new ATOM 0 HB THR A 5 -24.800 7.409 18.858 1.00 0.00 H new ATOM 0 HG1 THR A 5 -26.476 5.677 20.399 1.00 0.00 H new ATOM 0 HG21 THR A 5 -25.912 8.758 20.612 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.618 9.083 19.011 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.480 8.042 20.169 1.00 0.00 H new ATOM 66 N THR A 6 -25.875 4.211 17.904 1.00 0.00 N ATOM 67 CA THR A 6 -25.141 3.078 17.266 1.00 0.00 C ATOM 68 C THR A 6 -25.518 2.968 15.784 1.00 0.00 C ATOM 69 O THR A 6 -24.756 2.478 14.975 1.00 0.00 O ATOM 70 CB THR A 6 -25.592 1.830 18.028 1.00 0.00 C ATOM 71 OG1 THR A 6 -27.012 1.793 18.071 1.00 0.00 O ATOM 72 CG2 THR A 6 -25.037 1.870 19.451 1.00 0.00 C ATOM 0 H THR A 6 -26.395 3.969 18.748 1.00 0.00 H new ATOM 0 HA THR A 6 -24.060 3.213 17.309 1.00 0.00 H new ATOM 0 HB THR A 6 -25.219 0.939 17.522 1.00 0.00 H new ATOM 0 HG1 THR A 6 -27.304 0.994 18.557 1.00 0.00 H new ATOM 0 HG21 THR A 6 -25.359 0.980 19.992 1.00 0.00 H new ATOM 0 HG22 THR A 6 -23.948 1.899 19.416 1.00 0.00 H new ATOM 0 HG23 THR A 6 -25.407 2.759 19.961 1.00 0.00 H new ATOM 80 N GLU A 7 -26.691 3.421 15.428 1.00 0.00 N ATOM 81 CA GLU A 7 -27.121 3.342 14.000 1.00 0.00 C ATOM 82 C GLU A 7 -26.182 4.170 13.118 1.00 0.00 C ATOM 83 O GLU A 7 -25.651 3.686 12.138 1.00 0.00 O ATOM 84 CB GLU A 7 -28.534 3.928 13.977 1.00 0.00 C ATOM 85 CG GLU A 7 -29.140 3.744 12.584 1.00 0.00 C ATOM 86 CD GLU A 7 -30.656 3.926 12.659 1.00 0.00 C ATOM 87 OE1 GLU A 7 -31.260 3.345 13.545 1.00 0.00 O ATOM 88 OE2 GLU A 7 -31.189 4.644 11.828 1.00 0.00 O ATOM 0 H GLU A 7 -27.369 3.842 16.063 1.00 0.00 H new ATOM 0 HA GLU A 7 -27.097 2.321 13.618 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -29.156 3.435 14.724 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -28.504 4.986 14.236 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -28.710 4.467 11.891 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -28.901 2.752 12.200 1.00 0.00 H new ATOM 95 N VAL A 8 -25.975 5.414 13.458 1.00 0.00 N ATOM 96 CA VAL A 8 -25.071 6.273 12.637 1.00 0.00 C ATOM 97 C VAL A 8 -23.610 5.865 12.853 1.00 0.00 C ATOM 98 O VAL A 8 -22.766 6.074 12.003 1.00 0.00 O ATOM 99 CB VAL A 8 -25.314 7.705 13.125 1.00 0.00 C ATOM 100 CG1 VAL A 8 -26.774 8.086 12.876 1.00 0.00 C ATOM 101 CG2 VAL A 8 -25.015 7.804 14.625 1.00 0.00 C ATOM 0 H VAL A 8 -26.392 5.873 14.268 1.00 0.00 H new ATOM 0 HA VAL A 8 -25.271 6.175 11.570 1.00 0.00 H new ATOM 0 HB VAL A 8 -24.657 8.384 12.581 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -26.948 9.105 13.223 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -26.989 8.024 11.809 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -27.426 7.401 13.418 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -25.190 8.825 14.964 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -25.667 7.123 15.172 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -23.975 7.535 14.807 1.00 0.00 H new ATOM 111 N ARG A 9 -23.305 5.283 13.983 1.00 0.00 N ATOM 112 CA ARG A 9 -21.898 4.860 14.251 1.00 0.00 C ATOM 113 C ARG A 9 -21.561 3.607 13.437 1.00 0.00 C ATOM 114 O ARG A 9 -20.475 3.473 12.907 1.00 0.00 O ATOM 115 CB ARG A 9 -21.848 4.557 15.752 1.00 0.00 C ATOM 116 CG ARG A 9 -20.985 5.605 16.457 1.00 0.00 C ATOM 117 CD ARG A 9 -21.474 5.786 17.896 1.00 0.00 C ATOM 118 NE ARG A 9 -20.345 6.448 18.605 1.00 0.00 N ATOM 119 CZ ARG A 9 -20.579 7.211 19.637 1.00 0.00 C ATOM 120 NH1 ARG A 9 -20.820 8.483 19.466 1.00 0.00 N ATOM 121 NH2 ARG A 9 -20.572 6.704 20.839 1.00 0.00 N ATOM 0 H ARG A 9 -23.968 5.082 14.731 1.00 0.00 H new ATOM 0 HA ARG A 9 -21.176 5.627 13.970 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -22.855 4.561 16.168 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -21.438 3.561 15.919 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -19.940 5.293 16.453 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -21.037 6.553 15.922 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -22.376 6.397 17.933 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -21.720 4.827 18.353 1.00 0.00 H new ATOM 0 HE ARG A 9 -19.388 6.305 18.284 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -20.825 8.879 18.526 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -21.003 9.080 20.272 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -20.383 5.710 20.972 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -20.755 7.301 21.645 1.00 0.00 H new ATOM 135 N GLU A 10 -22.487 2.690 13.333 1.00 0.00 N ATOM 136 CA GLU A 10 -22.222 1.445 12.553 1.00 0.00 C ATOM 137 C GLU A 10 -22.232 1.749 11.052 1.00 0.00 C ATOM 138 O GLU A 10 -21.451 1.209 10.295 1.00 0.00 O ATOM 139 CB GLU A 10 -23.365 0.497 12.916 1.00 0.00 C ATOM 140 CG GLU A 10 -22.914 -0.950 12.715 1.00 0.00 C ATOM 141 CD GLU A 10 -24.139 -1.856 12.587 1.00 0.00 C ATOM 142 OE1 GLU A 10 -24.689 -1.925 11.500 1.00 0.00 O ATOM 143 OE2 GLU A 10 -24.508 -2.466 13.577 1.00 0.00 O ATOM 0 H GLU A 10 -23.414 2.749 13.754 1.00 0.00 H new ATOM 0 HA GLU A 10 -21.248 1.014 12.783 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -23.666 0.654 13.952 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -24.236 0.707 12.295 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -22.296 -1.028 11.820 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -22.299 -1.270 13.556 1.00 0.00 H new ATOM 150 N ARG A 11 -23.112 2.612 10.620 1.00 0.00 N ATOM 151 CA ARG A 11 -23.173 2.954 9.168 1.00 0.00 C ATOM 152 C ARG A 11 -21.878 3.652 8.738 1.00 0.00 C ATOM 153 O ARG A 11 -21.331 3.372 7.690 1.00 0.00 O ATOM 154 CB ARG A 11 -24.368 3.903 9.028 1.00 0.00 C ATOM 155 CG ARG A 11 -25.290 3.405 7.913 1.00 0.00 C ATOM 156 CD ARG A 11 -24.610 3.609 6.557 1.00 0.00 C ATOM 157 NE ARG A 11 -25.720 3.913 5.612 1.00 0.00 N ATOM 158 CZ ARG A 11 -25.875 3.193 4.535 1.00 0.00 C ATOM 159 NH1 ARG A 11 -24.843 2.898 3.794 1.00 0.00 N ATOM 160 NH2 ARG A 11 -27.063 2.768 4.199 1.00 0.00 N ATOM 0 H ARG A 11 -23.791 3.095 11.208 1.00 0.00 H new ATOM 0 HA ARG A 11 -23.284 2.070 8.540 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -24.915 3.957 9.969 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -24.020 4.911 8.803 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -25.520 2.350 8.061 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -26.237 3.945 7.942 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -23.889 4.426 6.596 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -24.064 2.717 6.251 1.00 0.00 H new ATOM 0 HE ARG A 11 -26.359 4.684 5.807 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -23.915 3.230 4.057 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -24.964 2.335 2.952 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -27.870 2.999 4.778 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -27.184 2.205 3.357 1.00 0.00 H new ATOM 174 N ARG A 12 -21.389 4.557 9.541 1.00 0.00 N ATOM 175 CA ARG A 12 -20.127 5.272 9.183 1.00 0.00 C ATOM 176 C ARG A 12 -18.921 4.353 9.396 1.00 0.00 C ATOM 177 O ARG A 12 -17.917 4.467 8.722 1.00 0.00 O ATOM 178 CB ARG A 12 -20.064 6.472 10.134 1.00 0.00 C ATOM 179 CG ARG A 12 -20.189 7.770 9.331 1.00 0.00 C ATOM 180 CD ARG A 12 -18.835 8.122 8.710 1.00 0.00 C ATOM 181 NE ARG A 12 -18.679 9.586 8.932 1.00 0.00 N ATOM 182 CZ ARG A 12 -17.654 10.038 9.601 1.00 0.00 C ATOM 183 NH1 ARG A 12 -17.583 9.851 10.891 1.00 0.00 N ATOM 184 NH2 ARG A 12 -16.701 10.679 8.981 1.00 0.00 N ATOM 0 H ARG A 12 -21.807 4.833 10.429 1.00 0.00 H new ATOM 0 HA ARG A 12 -20.110 5.581 8.138 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -20.866 6.409 10.869 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -19.124 6.463 10.686 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -20.940 7.655 8.549 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -20.525 8.580 9.979 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -18.027 7.563 9.182 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -18.813 7.879 7.648 1.00 0.00 H new ATOM 0 HE ARG A 12 -19.373 10.235 8.561 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -18.329 9.352 11.376 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -16.782 10.204 11.414 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -16.757 10.827 7.973 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -15.900 11.032 9.504 1.00 0.00 H new ATOM 198 N ARG A 13 -19.016 3.444 10.330 1.00 0.00 N ATOM 199 CA ARG A 13 -17.876 2.514 10.593 1.00 0.00 C ATOM 200 C ARG A 13 -17.680 1.559 9.412 1.00 0.00 C ATOM 201 O ARG A 13 -16.577 1.147 9.113 1.00 0.00 O ATOM 202 CB ARG A 13 -18.278 1.738 11.848 1.00 0.00 C ATOM 203 CG ARG A 13 -17.126 0.826 12.277 1.00 0.00 C ATOM 204 CD ARG A 13 -17.343 -0.577 11.705 1.00 0.00 C ATOM 205 NE ARG A 13 -16.952 -1.504 12.802 1.00 0.00 N ATOM 206 CZ ARG A 13 -17.551 -2.656 12.929 1.00 0.00 C ATOM 207 NH1 ARG A 13 -18.852 -2.726 12.858 1.00 0.00 N ATOM 208 NH2 ARG A 13 -16.850 -3.739 13.126 1.00 0.00 N ATOM 0 H ARG A 13 -19.834 3.304 10.923 1.00 0.00 H new ATOM 0 HA ARG A 13 -16.935 3.047 10.726 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -18.526 2.430 12.652 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -19.171 1.145 11.651 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -16.177 1.231 11.924 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -17.069 0.782 13.365 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -18.382 -0.728 11.412 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -16.734 -0.739 10.815 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.215 -1.238 13.455 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -19.401 -1.880 12.703 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -19.320 -3.627 12.957 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -15.833 -3.685 13.181 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -17.319 -4.639 13.225 1.00 0.00 H new ATOM 222 N SER A 14 -18.743 1.204 8.740 1.00 0.00 N ATOM 223 CA SER A 14 -18.624 0.271 7.577 1.00 0.00 C ATOM 224 C SER A 14 -17.585 0.788 6.577 1.00 0.00 C ATOM 225 O SER A 14 -16.949 0.019 5.884 1.00 0.00 O ATOM 226 CB SER A 14 -20.009 0.230 6.929 1.00 0.00 C ATOM 227 OG SER A 14 -20.945 0.930 7.740 1.00 0.00 O ATOM 0 H SER A 14 -19.691 1.520 8.945 1.00 0.00 H new ATOM 0 HA SER A 14 -18.299 -0.720 7.894 1.00 0.00 H new ATOM 0 HB2 SER A 14 -19.969 0.678 5.936 1.00 0.00 H new ATOM 0 HB3 SER A 14 -20.329 -0.804 6.800 1.00 0.00 H new ATOM 0 HG SER A 14 -21.204 1.764 7.295 1.00 0.00 H new ATOM 233 N TYR A 15 -17.417 2.087 6.489 1.00 0.00 N ATOM 234 CA TYR A 15 -16.423 2.662 5.526 1.00 0.00 C ATOM 235 C TYR A 15 -15.128 1.836 5.529 1.00 0.00 C ATOM 236 O TYR A 15 -14.449 1.722 4.528 1.00 0.00 O ATOM 237 CB TYR A 15 -16.177 4.099 6.016 1.00 0.00 C ATOM 238 CG TYR A 15 -14.997 4.147 6.965 1.00 0.00 C ATOM 239 CD1 TYR A 15 -15.129 3.669 8.274 1.00 0.00 C ATOM 240 CD2 TYR A 15 -13.773 4.669 6.531 1.00 0.00 C ATOM 241 CE1 TYR A 15 -14.037 3.714 9.149 1.00 0.00 C ATOM 242 CE2 TYR A 15 -12.681 4.714 7.406 1.00 0.00 C ATOM 243 CZ TYR A 15 -12.813 4.236 8.716 1.00 0.00 C ATOM 244 OH TYR A 15 -11.737 4.282 9.578 1.00 0.00 O ATOM 0 H TYR A 15 -17.926 2.775 7.044 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.786 2.648 4.498 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.991 4.752 5.164 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -17.069 4.475 6.517 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -16.073 3.266 8.609 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -13.671 5.037 5.521 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.139 3.346 10.159 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.737 5.117 7.071 1.00 0.00 H new ATOM 0 HH TYR A 15 -10.965 4.672 9.117 1.00 0.00 H new ATOM 254 N LEU A 16 -14.798 1.248 6.648 1.00 0.00 N ATOM 255 CA LEU A 16 -13.566 0.416 6.721 1.00 0.00 C ATOM 256 C LEU A 16 -13.822 -0.813 7.583 1.00 0.00 C ATOM 257 O LEU A 16 -12.982 -1.230 8.357 1.00 0.00 O ATOM 258 CB LEU A 16 -12.505 1.311 7.358 1.00 0.00 C ATOM 259 CG LEU A 16 -11.133 0.633 7.269 1.00 0.00 C ATOM 260 CD1 LEU A 16 -10.785 0.353 5.805 1.00 0.00 C ATOM 261 CD2 LEU A 16 -10.072 1.551 7.876 1.00 0.00 C ATOM 0 H LEU A 16 -15.331 1.309 7.516 1.00 0.00 H new ATOM 0 HA LEU A 16 -13.250 0.061 5.740 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -12.478 2.276 6.851 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -12.758 1.505 8.400 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.162 -0.308 7.818 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.809 -0.129 5.749 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.539 -0.303 5.371 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.759 1.292 5.251 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.096 1.070 7.813 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.049 2.493 7.327 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.314 1.746 8.921 1.00 0.00 H new ATOM 273 N THR A 17 -14.975 -1.403 7.450 1.00 0.00 N ATOM 274 CA THR A 17 -15.283 -2.617 8.258 1.00 0.00 C ATOM 275 C THR A 17 -14.170 -3.661 8.081 1.00 0.00 C ATOM 276 O THR A 17 -13.689 -4.215 9.049 1.00 0.00 O ATOM 277 CB THR A 17 -16.621 -3.152 7.727 1.00 0.00 C ATOM 278 OG1 THR A 17 -17.110 -2.300 6.700 1.00 0.00 O ATOM 279 CG2 THR A 17 -17.640 -3.210 8.868 1.00 0.00 C ATOM 0 H THR A 17 -15.717 -1.100 6.819 1.00 0.00 H new ATOM 0 HA THR A 17 -15.347 -2.391 9.322 1.00 0.00 H new ATOM 0 HB THR A 17 -16.469 -4.152 7.322 1.00 0.00 H new ATOM 0 HG1 THR A 17 -17.963 -2.648 6.365 1.00 0.00 H new ATOM 0 HG21 THR A 17 -18.589 -3.590 8.489 1.00 0.00 H new ATOM 0 HG22 THR A 17 -17.271 -3.871 9.652 1.00 0.00 H new ATOM 0 HG23 THR A 17 -17.786 -2.210 9.276 1.00 0.00 H new ATOM 287 N PRO A 18 -13.781 -3.886 6.847 1.00 0.00 N ATOM 288 CA PRO A 18 -12.710 -4.851 6.556 1.00 0.00 C ATOM 289 C PRO A 18 -11.366 -4.133 6.579 1.00 0.00 C ATOM 290 O PRO A 18 -10.896 -3.641 5.571 1.00 0.00 O ATOM 291 CB PRO A 18 -13.041 -5.328 5.150 1.00 0.00 C ATOM 292 CG PRO A 18 -13.836 -4.218 4.521 1.00 0.00 C ATOM 293 CD PRO A 18 -14.291 -3.279 5.618 1.00 0.00 C ATOM 0 HA PRO A 18 -12.646 -5.670 7.272 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.133 -5.531 4.581 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.614 -6.255 5.176 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.229 -3.683 3.791 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.696 -4.622 3.986 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -13.891 -2.275 5.474 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -15.377 -3.189 5.640 1.00 0.00 H new ATOM 301 N VAL A 19 -10.754 -4.052 7.722 1.00 0.00 N ATOM 302 CA VAL A 19 -9.447 -3.344 7.812 1.00 0.00 C ATOM 303 C VAL A 19 -8.328 -4.196 7.214 1.00 0.00 C ATOM 304 O VAL A 19 -7.204 -3.754 7.075 1.00 0.00 O ATOM 305 CB VAL A 19 -9.215 -3.122 9.305 1.00 0.00 C ATOM 306 CG1 VAL A 19 -7.884 -2.397 9.518 1.00 0.00 C ATOM 307 CG2 VAL A 19 -10.353 -2.275 9.883 1.00 0.00 C ATOM 0 H VAL A 19 -11.099 -4.444 8.598 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.454 -2.406 7.256 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.187 -4.087 9.810 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.722 -2.240 10.584 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.072 -3.000 9.112 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.909 -1.433 9.009 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.185 -2.118 10.948 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -10.384 -1.311 9.375 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -11.301 -2.792 9.738 1.00 0.00 H new ATOM 317 N ARG A 20 -8.632 -5.408 6.862 1.00 0.00 N ATOM 318 CA ARG A 20 -7.601 -6.313 6.263 1.00 0.00 C ATOM 319 C ARG A 20 -6.823 -5.588 5.159 1.00 0.00 C ATOM 320 O ARG A 20 -5.670 -5.883 4.905 1.00 0.00 O ATOM 321 CB ARG A 20 -8.396 -7.484 5.675 1.00 0.00 C ATOM 322 CG ARG A 20 -9.556 -6.947 4.832 1.00 0.00 C ATOM 323 CD ARG A 20 -10.008 -8.019 3.836 1.00 0.00 C ATOM 324 NE ARG A 20 -11.258 -8.581 4.418 1.00 0.00 N ATOM 325 CZ ARG A 20 -11.194 -9.566 5.273 1.00 0.00 C ATOM 326 NH1 ARG A 20 -11.066 -10.792 4.846 1.00 0.00 N ATOM 327 NH2 ARG A 20 -11.259 -9.323 6.553 1.00 0.00 N ATOM 0 H ARG A 20 -9.559 -5.822 6.962 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.868 -6.641 7.000 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.745 -8.107 5.061 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.778 -8.116 6.477 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.387 -6.663 5.478 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.245 -6.049 4.299 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.189 -7.591 2.850 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.248 -8.790 3.714 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.164 -8.197 4.149 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.016 -10.981 3.845 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.016 -11.562 5.513 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.360 -8.364 6.886 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.209 -10.092 7.221 1.00 0.00 H new ATOM 341 N ASP A 21 -7.440 -4.638 4.506 1.00 0.00 N ATOM 342 CA ASP A 21 -6.730 -3.892 3.427 1.00 0.00 C ATOM 343 C ASP A 21 -5.765 -2.888 4.043 1.00 0.00 C ATOM 344 O ASP A 21 -4.722 -2.584 3.496 1.00 0.00 O ATOM 345 CB ASP A 21 -7.829 -3.178 2.639 1.00 0.00 C ATOM 346 CG ASP A 21 -7.463 -3.158 1.154 1.00 0.00 C ATOM 347 OD1 ASP A 21 -6.987 -4.171 0.669 1.00 0.00 O ATOM 348 OD2 ASP A 21 -7.666 -2.132 0.527 1.00 0.00 O ATOM 0 H ASP A 21 -8.403 -4.347 4.673 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.142 -4.548 2.785 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.782 -3.686 2.782 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.952 -2.160 3.008 1.00 0.00 H new ATOM 353 N GLU A 22 -6.114 -2.381 5.181 1.00 0.00 N ATOM 354 CA GLU A 22 -5.243 -1.398 5.872 1.00 0.00 C ATOM 355 C GLU A 22 -4.018 -2.108 6.451 1.00 0.00 C ATOM 356 O GLU A 22 -2.948 -1.541 6.553 1.00 0.00 O ATOM 357 CB GLU A 22 -6.106 -0.816 6.991 1.00 0.00 C ATOM 358 CG GLU A 22 -5.626 0.598 7.322 1.00 0.00 C ATOM 359 CD GLU A 22 -6.267 1.595 6.356 1.00 0.00 C ATOM 360 OE1 GLU A 22 -5.928 1.556 5.184 1.00 0.00 O ATOM 361 OE2 GLU A 22 -7.086 2.382 6.802 1.00 0.00 O ATOM 0 H GLU A 22 -6.979 -2.607 5.672 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.878 -0.621 5.200 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.152 -0.794 6.684 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.047 -1.448 7.877 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.888 0.851 8.349 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.540 0.651 7.248 1.00 0.00 H new ATOM 368 N GLU A 23 -4.170 -3.352 6.827 1.00 0.00 N ATOM 369 CA GLU A 23 -3.017 -4.107 7.397 1.00 0.00 C ATOM 370 C GLU A 23 -2.043 -4.496 6.282 1.00 0.00 C ATOM 371 O GLU A 23 -0.842 -4.366 6.422 1.00 0.00 O ATOM 372 CB GLU A 23 -3.632 -5.355 8.032 1.00 0.00 C ATOM 373 CG GLU A 23 -2.888 -5.691 9.325 1.00 0.00 C ATOM 374 CD GLU A 23 -3.292 -4.701 10.419 1.00 0.00 C ATOM 375 OE1 GLU A 23 -4.443 -4.734 10.825 1.00 0.00 O ATOM 376 OE2 GLU A 23 -2.444 -3.928 10.833 1.00 0.00 O ATOM 0 H GLU A 23 -5.043 -3.876 6.763 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.455 -3.519 8.122 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.688 -5.186 8.241 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.575 -6.194 7.339 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.121 -6.709 9.637 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.812 -5.647 9.160 1.00 0.00 H new ATOM 383 N SER A 24 -2.551 -4.971 5.177 1.00 0.00 N ATOM 384 CA SER A 24 -1.656 -5.366 4.050 1.00 0.00 C ATOM 385 C SER A 24 -0.883 -4.146 3.541 1.00 0.00 C ATOM 386 O SER A 24 0.284 -4.233 3.210 1.00 0.00 O ATOM 387 CB SER A 24 -2.590 -5.899 2.965 1.00 0.00 C ATOM 388 OG SER A 24 -1.872 -6.022 1.744 1.00 0.00 O ATOM 0 H SER A 24 -3.548 -5.103 5.005 1.00 0.00 H new ATOM 0 HA SER A 24 -0.918 -6.110 4.350 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.995 -6.867 3.261 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.437 -5.225 2.836 1.00 0.00 H new ATOM 0 HG SER A 24 -2.469 -6.365 1.047 1.00 0.00 H new ATOM 394 N GLU A 25 -1.525 -3.011 3.479 1.00 0.00 N ATOM 395 CA GLU A 25 -0.829 -1.782 2.994 1.00 0.00 C ATOM 396 C GLU A 25 0.166 -1.293 4.049 1.00 0.00 C ATOM 397 O GLU A 25 1.258 -0.863 3.733 1.00 0.00 O ATOM 398 CB GLU A 25 -1.939 -0.751 2.783 1.00 0.00 C ATOM 399 CG GLU A 25 -2.267 -0.648 1.293 1.00 0.00 C ATOM 400 CD GLU A 25 -1.449 0.483 0.666 1.00 0.00 C ATOM 401 OE1 GLU A 25 -1.672 1.624 1.037 1.00 0.00 O ATOM 402 OE2 GLU A 25 -0.613 0.190 -0.173 1.00 0.00 O ATOM 0 H GLU A 25 -2.502 -2.880 3.743 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.264 -1.960 2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.829 -1.040 3.342 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.624 0.220 3.164 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.044 -1.591 0.795 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.332 -0.459 1.157 1.00 0.00 H new ATOM 409 N SER A 26 -0.204 -1.356 5.301 1.00 0.00 N ATOM 410 CA SER A 26 0.721 -0.896 6.378 1.00 0.00 C ATOM 411 C SER A 26 1.882 -1.882 6.532 1.00 0.00 C ATOM 412 O SER A 26 3.000 -1.499 6.819 1.00 0.00 O ATOM 413 CB SER A 26 -0.130 -0.869 7.648 1.00 0.00 C ATOM 414 OG SER A 26 -0.932 0.305 7.649 1.00 0.00 O ATOM 0 H SER A 26 -1.106 -1.706 5.624 1.00 0.00 H new ATOM 0 HA SER A 26 1.157 0.079 6.159 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.762 -1.756 7.695 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.511 -0.887 8.530 1.00 0.00 H new ATOM 0 HG SER A 26 -1.828 0.089 7.316 1.00 0.00 H new ATOM 420 N GLN A 27 1.625 -3.148 6.338 1.00 0.00 N ATOM 421 CA GLN A 27 2.713 -4.162 6.470 1.00 0.00 C ATOM 422 C GLN A 27 3.704 -4.021 5.313 1.00 0.00 C ATOM 423 O GLN A 27 4.905 -4.056 5.503 1.00 0.00 O ATOM 424 CB GLN A 27 2.006 -5.517 6.409 1.00 0.00 C ATOM 425 CG GLN A 27 1.634 -5.963 7.825 1.00 0.00 C ATOM 426 CD GLN A 27 1.049 -7.376 7.778 1.00 0.00 C ATOM 427 OE1 GLN A 27 -0.142 -7.558 7.938 1.00 0.00 O ATOM 428 NE2 GLN A 27 1.841 -8.390 7.562 1.00 0.00 N ATOM 0 H GLN A 27 0.709 -3.524 6.094 1.00 0.00 H new ATOM 0 HA GLN A 27 3.280 -4.042 7.393 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.110 -5.444 5.792 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.656 -6.257 5.942 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.515 -5.944 8.467 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.910 -5.272 8.257 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.840 -8.237 7.428 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.461 -9.336 7.527 1.00 0.00 H new ATOM 437 N ARG A 28 3.211 -3.860 4.114 1.00 0.00 N ATOM 438 CA ARG A 28 4.124 -3.714 2.942 1.00 0.00 C ATOM 439 C ARG A 28 4.899 -2.398 3.040 1.00 0.00 C ATOM 440 O ARG A 28 6.088 -2.347 2.791 1.00 0.00 O ATOM 441 CB ARG A 28 3.206 -3.707 1.718 1.00 0.00 C ATOM 442 CG ARG A 28 3.180 -5.100 1.088 1.00 0.00 C ATOM 443 CD ARG A 28 3.033 -4.972 -0.430 1.00 0.00 C ATOM 444 NE ARG A 28 2.166 -6.116 -0.829 1.00 0.00 N ATOM 445 CZ ARG A 28 2.527 -6.894 -1.813 1.00 0.00 C ATOM 446 NH1 ARG A 28 3.268 -7.942 -1.578 1.00 0.00 N ATOM 447 NH2 ARG A 28 2.144 -6.625 -3.031 1.00 0.00 N ATOM 0 H ARG A 28 2.215 -3.823 3.895 1.00 0.00 H new ATOM 0 HA ARG A 28 4.861 -4.515 2.891 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.198 -3.409 2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.558 -2.975 0.991 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.096 -5.638 1.331 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.352 -5.680 1.496 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.581 -4.019 -0.704 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.002 -5.019 -0.926 1.00 0.00 H new ATOM 0 HE ARG A 28 1.292 -6.291 -0.334 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.565 -8.153 -0.625 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.550 -8.550 -2.347 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.563 -5.807 -3.214 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.426 -7.233 -3.800 1.00 0.00 H new ATOM 461 N LYS A 29 4.233 -1.334 3.403 1.00 0.00 N ATOM 462 CA LYS A 29 4.930 -0.018 3.520 1.00 0.00 C ATOM 463 C LYS A 29 6.010 -0.091 4.601 1.00 0.00 C ATOM 464 O LYS A 29 7.114 0.387 4.421 1.00 0.00 O ATOM 465 CB LYS A 29 3.840 0.978 3.916 1.00 0.00 C ATOM 466 CG LYS A 29 3.087 1.436 2.666 1.00 0.00 C ATOM 467 CD LYS A 29 3.738 2.706 2.115 1.00 0.00 C ATOM 468 CE LYS A 29 3.077 3.934 2.745 1.00 0.00 C ATOM 469 NZ LYS A 29 3.633 5.096 1.998 1.00 0.00 N ATOM 0 H LYS A 29 3.237 -1.318 3.624 1.00 0.00 H new ATOM 0 HA LYS A 29 5.425 0.272 2.593 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.149 0.515 4.621 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.283 1.836 4.421 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.102 0.650 1.911 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.041 1.626 2.908 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.806 2.703 2.332 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.633 2.740 1.031 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.992 3.889 2.654 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.305 4.003 3.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.226 5.977 2.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.667 5.117 2.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.395 5.007 0.990 1.00 0.00 H new ATOM 483 N ALA A 30 5.702 -0.687 5.722 1.00 0.00 N ATOM 484 CA ALA A 30 6.711 -0.793 6.816 1.00 0.00 C ATOM 485 C ALA A 30 7.800 -1.797 6.431 1.00 0.00 C ATOM 486 O ALA A 30 8.967 -1.596 6.707 1.00 0.00 O ATOM 487 CB ALA A 30 5.928 -1.291 8.032 1.00 0.00 C ATOM 0 H ALA A 30 4.795 -1.105 5.928 1.00 0.00 H new ATOM 0 HA ALA A 30 7.208 0.157 7.014 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.603 -1.395 8.882 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.143 -0.575 8.277 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.479 -2.258 7.805 1.00 0.00 H new ATOM 493 N ARG A 31 7.427 -2.875 5.793 1.00 0.00 N ATOM 494 CA ARG A 31 8.441 -3.893 5.387 1.00 0.00 C ATOM 495 C ARG A 31 9.437 -3.279 4.399 1.00 0.00 C ATOM 496 O ARG A 31 10.635 -3.424 4.541 1.00 0.00 O ATOM 497 CB ARG A 31 7.639 -5.009 4.717 1.00 0.00 C ATOM 498 CG ARG A 31 7.276 -6.072 5.756 1.00 0.00 C ATOM 499 CD ARG A 31 6.402 -7.147 5.104 1.00 0.00 C ATOM 500 NE ARG A 31 6.863 -8.431 5.702 1.00 0.00 N ATOM 501 CZ ARG A 31 6.077 -9.096 6.504 1.00 0.00 C ATOM 502 NH1 ARG A 31 4.865 -9.399 6.126 1.00 0.00 N ATOM 503 NH2 ARG A 31 6.502 -9.458 7.682 1.00 0.00 N ATOM 0 H ARG A 31 6.465 -3.095 5.536 1.00 0.00 H new ATOM 0 HA ARG A 31 9.019 -4.262 6.235 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.734 -4.601 4.267 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.221 -5.457 3.912 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.182 -6.522 6.163 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.745 -5.614 6.590 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.345 -6.974 5.307 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.522 -7.150 4.021 1.00 0.00 H new ATOM 0 HE ARG A 31 7.793 -8.790 5.485 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.533 -9.116 5.204 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.250 -9.919 6.752 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.449 -9.221 7.977 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.887 -9.978 8.308 1.00 0.00 H new ATOM 517 N SER A 32 8.947 -2.594 3.400 1.00 0.00 N ATOM 518 CA SER A 32 9.864 -1.968 2.402 1.00 0.00 C ATOM 519 C SER A 32 10.716 -0.889 3.075 1.00 0.00 C ATOM 520 O SER A 32 11.894 -0.758 2.804 1.00 0.00 O ATOM 521 CB SER A 32 8.945 -1.346 1.351 1.00 0.00 C ATOM 522 OG SER A 32 9.697 -0.453 0.540 1.00 0.00 O ATOM 0 H SER A 32 7.953 -2.441 3.232 1.00 0.00 H new ATOM 0 HA SER A 32 10.552 -2.691 1.963 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.497 -2.126 0.735 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.127 -0.814 1.836 1.00 0.00 H new ATOM 0 HG SER A 32 9.111 -0.053 -0.136 1.00 0.00 H new ATOM 528 N ARG A 33 10.131 -0.120 3.953 1.00 0.00 N ATOM 529 CA ARG A 33 10.905 0.950 4.647 1.00 0.00 C ATOM 530 C ARG A 33 11.859 0.329 5.671 1.00 0.00 C ATOM 531 O ARG A 33 12.963 0.797 5.869 1.00 0.00 O ATOM 532 CB ARG A 33 9.855 1.815 5.345 1.00 0.00 C ATOM 533 CG ARG A 33 10.458 3.180 5.680 1.00 0.00 C ATOM 534 CD ARG A 33 9.336 4.208 5.843 1.00 0.00 C ATOM 535 NE ARG A 33 10.033 5.508 6.046 1.00 0.00 N ATOM 536 CZ ARG A 33 9.439 6.624 5.724 1.00 0.00 C ATOM 537 NH1 ARG A 33 9.282 6.942 4.468 1.00 0.00 N ATOM 538 NH2 ARG A 33 9.002 7.424 6.658 1.00 0.00 N ATOM 0 H ARG A 33 9.149 -0.186 4.220 1.00 0.00 H new ATOM 0 HA ARG A 33 11.514 1.533 3.956 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.984 1.939 4.701 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.511 1.324 6.256 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.043 3.116 6.598 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.140 3.492 4.889 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.696 4.237 4.961 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.698 3.965 6.693 1.00 0.00 H new ATOM 0 HE ARG A 33 10.975 5.526 6.437 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.624 6.318 3.737 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.817 7.815 4.217 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.125 7.177 7.640 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.538 8.297 6.406 1.00 0.00 H new ATOM 552 N GLN A 34 11.440 -0.724 6.321 1.00 0.00 N ATOM 553 CA GLN A 34 12.320 -1.379 7.333 1.00 0.00 C ATOM 554 C GLN A 34 13.543 -1.993 6.646 1.00 0.00 C ATOM 555 O GLN A 34 14.645 -1.944 7.159 1.00 0.00 O ATOM 556 CB GLN A 34 11.457 -2.470 7.967 1.00 0.00 C ATOM 557 CG GLN A 34 12.224 -3.125 9.118 1.00 0.00 C ATOM 558 CD GLN A 34 11.346 -4.189 9.778 1.00 0.00 C ATOM 559 OE1 GLN A 34 10.240 -3.907 10.196 1.00 0.00 O ATOM 560 NE2 GLN A 34 11.794 -5.409 9.891 1.00 0.00 N ATOM 0 H GLN A 34 10.526 -1.159 6.195 1.00 0.00 H new ATOM 0 HA GLN A 34 12.691 -0.673 8.076 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.524 -2.043 8.335 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.192 -3.219 7.220 1.00 0.00 H new ATOM 0 HG2 GLN A 34 13.143 -3.577 8.745 1.00 0.00 H new ATOM 0 HG3 GLN A 34 12.514 -2.372 9.851 1.00 0.00 H new ATOM 0 HE21 GLN A 34 12.722 -5.646 9.540 1.00 0.00 H new ATOM 0 HE22 GLN A 34 11.216 -6.126 10.330 1.00 0.00 H new ATOM 569 N ALA A 35 13.357 -2.569 5.488 1.00 0.00 N ATOM 570 CA ALA A 35 14.508 -3.186 4.766 1.00 0.00 C ATOM 571 C ALA A 35 15.484 -2.099 4.308 1.00 0.00 C ATOM 572 O ALA A 35 16.686 -2.242 4.425 1.00 0.00 O ATOM 573 CB ALA A 35 13.889 -3.893 3.559 1.00 0.00 C ATOM 0 H ALA A 35 12.458 -2.639 5.011 1.00 0.00 H new ATOM 0 HA ALA A 35 15.070 -3.876 5.396 1.00 0.00 H new ATOM 0 HB1 ALA A 35 14.675 -4.373 2.976 1.00 0.00 H new ATOM 0 HB2 ALA A 35 13.181 -4.647 3.903 1.00 0.00 H new ATOM 0 HB3 ALA A 35 13.370 -3.164 2.937 1.00 0.00 H new ATOM 579 N ARG A 36 14.976 -1.013 3.790 1.00 0.00 N ATOM 580 CA ARG A 36 15.873 0.086 3.325 1.00 0.00 C ATOM 581 C ARG A 36 16.613 0.699 4.516 1.00 0.00 C ATOM 582 O ARG A 36 17.798 0.964 4.454 1.00 0.00 O ATOM 583 CB ARG A 36 14.943 1.117 2.684 1.00 0.00 C ATOM 584 CG ARG A 36 15.750 2.028 1.756 1.00 0.00 C ATOM 585 CD ARG A 36 16.081 1.280 0.461 1.00 0.00 C ATOM 586 NE ARG A 36 17.538 0.987 0.547 1.00 0.00 N ATOM 587 CZ ARG A 36 17.993 -0.177 0.171 1.00 0.00 C ATOM 588 NH1 ARG A 36 17.823 -0.577 -1.060 1.00 0.00 N ATOM 589 NH2 ARG A 36 18.618 -0.941 1.024 1.00 0.00 N ATOM 0 H ARG A 36 13.978 -0.839 3.668 1.00 0.00 H new ATOM 0 HA ARG A 36 16.630 -0.267 2.625 1.00 0.00 H new ATOM 0 HB2 ARG A 36 14.157 0.613 2.122 1.00 0.00 H new ATOM 0 HB3 ARG A 36 14.453 1.710 3.456 1.00 0.00 H new ATOM 0 HG2 ARG A 36 15.181 2.930 1.531 1.00 0.00 H new ATOM 0 HG3 ARG A 36 16.669 2.345 2.250 1.00 0.00 H new ATOM 0 HD2 ARG A 36 15.498 0.363 0.375 1.00 0.00 H new ATOM 0 HD3 ARG A 36 15.851 1.887 -0.415 1.00 0.00 H new ATOM 0 HE ARG A 36 18.181 1.696 0.900 1.00 0.00 H new ATOM 0 HH11 ARG A 36 17.335 0.020 -1.727 1.00 0.00 H new ATOM 0 HH12 ARG A 36 18.178 -1.487 -1.354 1.00 0.00 H new ATOM 0 HH21 ARG A 36 18.751 -0.629 1.986 1.00 0.00 H new ATOM 0 HH22 ARG A 36 18.973 -1.851 0.729 1.00 0.00 H new ATOM 603 N GLN A 37 15.922 0.924 5.602 1.00 0.00 N ATOM 604 CA GLN A 37 16.584 1.519 6.801 1.00 0.00 C ATOM 605 C GLN A 37 17.552 0.508 7.421 1.00 0.00 C ATOM 606 O GLN A 37 18.591 0.867 7.939 1.00 0.00 O ATOM 607 CB GLN A 37 15.443 1.838 7.771 1.00 0.00 C ATOM 608 CG GLN A 37 15.621 3.252 8.325 1.00 0.00 C ATOM 609 CD GLN A 37 16.842 3.291 9.245 1.00 0.00 C ATOM 610 OE1 GLN A 37 17.959 3.116 8.801 1.00 0.00 O ATOM 611 NE2 GLN A 37 16.675 3.517 10.520 1.00 0.00 N ATOM 0 H GLN A 37 14.928 0.722 5.711 1.00 0.00 H new ATOM 0 HA GLN A 37 17.165 2.408 6.555 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.484 1.755 7.260 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.433 1.115 8.587 1.00 0.00 H new ATOM 0 HG2 GLN A 37 15.746 3.961 7.507 1.00 0.00 H new ATOM 0 HG3 GLN A 37 14.729 3.554 8.874 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.737 3.664 10.893 1.00 0.00 H new ATOM 0 HE22 GLN A 37 17.482 3.547 11.143 1.00 0.00 H new ATOM 620 N SER A 38 17.217 -0.753 7.372 1.00 0.00 N ATOM 621 CA SER A 38 18.117 -1.790 7.956 1.00 0.00 C ATOM 622 C SER A 38 19.427 -1.854 7.169 1.00 0.00 C ATOM 623 O SER A 38 20.501 -1.899 7.736 1.00 0.00 O ATOM 624 CB SER A 38 17.348 -3.105 7.826 1.00 0.00 C ATOM 625 OG SER A 38 16.317 -3.145 8.803 1.00 0.00 O ATOM 0 H SER A 38 16.359 -1.111 6.953 1.00 0.00 H new ATOM 0 HA SER A 38 18.378 -1.574 8.992 1.00 0.00 H new ATOM 0 HB2 SER A 38 16.921 -3.193 6.827 1.00 0.00 H new ATOM 0 HB3 SER A 38 18.024 -3.950 7.959 1.00 0.00 H new ATOM 0 HG SER A 38 15.597 -2.533 8.544 1.00 0.00 H new ATOM 631 N ARG A 39 19.346 -1.858 5.865 1.00 0.00 N ATOM 632 CA ARG A 39 20.588 -1.918 5.039 1.00 0.00 C ATOM 633 C ARG A 39 21.420 -0.648 5.248 1.00 0.00 C ATOM 634 O ARG A 39 22.634 -0.678 5.214 1.00 0.00 O ATOM 635 CB ARG A 39 20.103 -2.009 3.588 1.00 0.00 C ATOM 636 CG ARG A 39 20.788 -3.189 2.888 1.00 0.00 C ATOM 637 CD ARG A 39 19.788 -4.336 2.719 1.00 0.00 C ATOM 638 NE ARG A 39 19.678 -4.954 4.069 1.00 0.00 N ATOM 639 CZ ARG A 39 18.624 -5.657 4.381 1.00 0.00 C ATOM 640 NH1 ARG A 39 17.437 -5.119 4.308 1.00 0.00 N ATOM 641 NH2 ARG A 39 18.755 -6.897 4.765 1.00 0.00 N ATOM 0 H ARG A 39 18.475 -1.822 5.336 1.00 0.00 H new ATOM 0 HA ARG A 39 21.221 -2.764 5.308 1.00 0.00 H new ATOM 0 HB2 ARG A 39 19.021 -2.137 3.563 1.00 0.00 H new ATOM 0 HB3 ARG A 39 20.326 -1.081 3.061 1.00 0.00 H new ATOM 0 HG2 ARG A 39 21.167 -2.877 1.915 1.00 0.00 H new ATOM 0 HG3 ARG A 39 21.645 -3.524 3.472 1.00 0.00 H new ATOM 0 HD2 ARG A 39 18.822 -3.969 2.373 1.00 0.00 H new ATOM 0 HD3 ARG A 39 20.137 -5.059 1.981 1.00 0.00 H new ATOM 0 HE ARG A 39 20.427 -4.828 4.750 1.00 0.00 H new ATOM 0 HH11 ARG A 39 17.334 -4.150 4.007 1.00 0.00 H new ATOM 0 HH12 ARG A 39 16.612 -5.668 4.552 1.00 0.00 H new ATOM 0 HH21 ARG A 39 19.682 -7.318 4.822 1.00 0.00 H new ATOM 0 HH22 ARG A 39 17.930 -7.445 5.009 1.00 0.00 H new ATOM 655 N ARG A 40 20.772 0.465 5.466 1.00 0.00 N ATOM 656 CA ARG A 40 21.522 1.737 5.680 1.00 0.00 C ATOM 657 C ARG A 40 22.234 1.708 7.036 1.00 0.00 C ATOM 658 O ARG A 40 23.424 1.944 7.127 1.00 0.00 O ATOM 659 CB ARG A 40 20.459 2.836 5.658 1.00 0.00 C ATOM 660 CG ARG A 40 20.333 3.397 4.239 1.00 0.00 C ATOM 661 CD ARG A 40 21.228 4.629 4.096 1.00 0.00 C ATOM 662 NE ARG A 40 22.598 4.086 3.879 1.00 0.00 N ATOM 663 CZ ARG A 40 23.117 4.085 2.682 1.00 0.00 C ATOM 664 NH1 ARG A 40 22.422 3.647 1.668 1.00 0.00 N ATOM 665 NH2 ARG A 40 24.333 4.521 2.497 1.00 0.00 N ATOM 0 H ARG A 40 19.756 0.549 5.505 1.00 0.00 H new ATOM 0 HA ARG A 40 22.287 1.896 4.920 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.500 2.436 5.989 1.00 0.00 H new ATOM 0 HB3 ARG A 40 20.729 3.632 6.352 1.00 0.00 H new ATOM 0 HG2 ARG A 40 20.620 2.639 3.510 1.00 0.00 H new ATOM 0 HG3 ARG A 40 19.296 3.662 4.032 1.00 0.00 H new ATOM 0 HD2 ARG A 40 20.913 5.251 3.258 1.00 0.00 H new ATOM 0 HD3 ARG A 40 21.187 5.252 4.989 1.00 0.00 H new ATOM 0 HE ARG A 40 23.130 3.715 4.666 1.00 0.00 H new ATOM 0 HH11 ARG A 40 21.472 3.305 1.811 1.00 0.00 H new ATOM 0 HH12 ARG A 40 22.829 3.647 0.733 1.00 0.00 H new ATOM 0 HH21 ARG A 40 24.878 4.863 3.288 1.00 0.00 H new ATOM 0 HH22 ARG A 40 24.738 4.520 1.561 1.00 0.00 H new ATOM 679 N SER A 41 21.516 1.417 8.087 1.00 0.00 N ATOM 680 CA SER A 41 22.151 1.369 9.438 1.00 0.00 C ATOM 681 C SER A 41 23.180 0.239 9.493 1.00 0.00 C ATOM 682 O SER A 41 24.348 0.461 9.750 1.00 0.00 O ATOM 683 CB SER A 41 21.002 1.093 10.405 1.00 0.00 C ATOM 684 OG SER A 41 21.119 1.950 11.533 1.00 0.00 O ATOM 0 H SER A 41 20.517 1.210 8.070 1.00 0.00 H new ATOM 0 HA SER A 41 22.676 2.292 9.683 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.046 1.257 9.908 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.022 0.051 10.723 1.00 0.00 H new ATOM 0 HG SER A 41 20.381 1.776 12.154 1.00 0.00 H new ATOM 791 N ASP A 49 25.014 -10.106 4.655 1.00 0.00 N ATOM 792 CA ASP A 49 24.363 -9.556 3.429 1.00 0.00 C ATOM 793 C ASP A 49 24.932 -10.231 2.179 1.00 0.00 C ATOM 794 O ASP A 49 24.254 -10.382 1.182 1.00 0.00 O ATOM 795 CB ASP A 49 24.700 -8.064 3.434 1.00 0.00 C ATOM 796 CG ASP A 49 23.523 -7.273 2.864 1.00 0.00 C ATOM 797 OD1 ASP A 49 22.467 -7.295 3.475 1.00 0.00 O ATOM 798 OD2 ASP A 49 23.697 -6.656 1.825 1.00 0.00 O ATOM 0 HA ASP A 49 23.287 -9.730 3.421 1.00 0.00 H new ATOM 0 HB2 ASP A 49 24.917 -7.733 4.450 1.00 0.00 H new ATOM 0 HB3 ASP A 49 25.596 -7.881 2.841 1.00 0.00 H new ATOM 803 N LEU A 50 26.175 -10.636 2.226 1.00 0.00 N ATOM 804 CA LEU A 50 26.790 -11.302 1.038 1.00 0.00 C ATOM 805 C LEU A 50 26.002 -12.561 0.667 1.00 0.00 C ATOM 806 O LEU A 50 25.796 -12.854 -0.495 1.00 0.00 O ATOM 807 CB LEU A 50 28.210 -11.670 1.478 1.00 0.00 C ATOM 808 CG LEU A 50 29.210 -10.697 0.851 1.00 0.00 C ATOM 809 CD1 LEU A 50 29.098 -9.335 1.538 1.00 0.00 C ATOM 810 CD2 LEU A 50 30.629 -11.241 1.029 1.00 0.00 C ATOM 0 H LEU A 50 26.790 -10.535 3.034 1.00 0.00 H new ATOM 0 HA LEU A 50 26.789 -10.657 0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 50 28.285 -11.635 2.565 1.00 0.00 H new ATOM 0 HB3 LEU A 50 28.442 -12.691 1.175 1.00 0.00 H new ATOM 0 HG LEU A 50 28.992 -10.587 -0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 50 29.811 -8.642 1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 50 28.087 -8.947 1.413 1.00 0.00 H new ATOM 0 HD13 LEU A 50 29.316 -9.444 2.600 1.00 0.00 H new ATOM 0 HD21 LEU A 50 31.343 -10.549 0.583 1.00 0.00 H new ATOM 0 HD22 LEU A 50 30.846 -11.351 2.092 1.00 0.00 H new ATOM 0 HD23 LEU A 50 30.711 -12.212 0.540 1.00 0.00 H new ATOM 822 N GLN A 51 25.559 -13.306 1.645 1.00 0.00 N ATOM 823 CA GLN A 51 24.783 -14.546 1.348 1.00 0.00 C ATOM 824 C GLN A 51 23.466 -14.192 0.652 1.00 0.00 C ATOM 825 O GLN A 51 23.050 -14.850 -0.282 1.00 0.00 O ATOM 826 CB GLN A 51 24.514 -15.183 2.713 1.00 0.00 C ATOM 827 CG GLN A 51 25.726 -16.015 3.136 1.00 0.00 C ATOM 828 CD GLN A 51 25.882 -15.955 4.656 1.00 0.00 C ATOM 829 OE1 GLN A 51 26.936 -15.622 5.159 1.00 0.00 O ATOM 830 NE2 GLN A 51 24.868 -16.266 5.417 1.00 0.00 N ATOM 0 H GLN A 51 25.701 -13.110 2.636 1.00 0.00 H new ATOM 0 HA GLN A 51 25.322 -15.221 0.683 1.00 0.00 H new ATOM 0 HB2 GLN A 51 24.314 -14.409 3.454 1.00 0.00 H new ATOM 0 HB3 GLN A 51 23.626 -15.813 2.663 1.00 0.00 H new ATOM 0 HG2 GLN A 51 25.601 -17.049 2.813 1.00 0.00 H new ATOM 0 HG3 GLN A 51 26.627 -15.637 2.652 1.00 0.00 H new ATOM 0 HE21 GLN A 51 23.982 -16.546 4.997 1.00 0.00 H new ATOM 0 HE22 GLN A 51 24.962 -16.229 6.432 1.00 0.00 H new ATOM 839 N GLU A 52 22.808 -13.156 1.100 1.00 0.00 N ATOM 840 CA GLU A 52 21.517 -12.758 0.465 1.00 0.00 C ATOM 841 C GLU A 52 21.767 -12.221 -0.946 1.00 0.00 C ATOM 842 O GLU A 52 21.048 -12.534 -1.876 1.00 0.00 O ATOM 843 CB GLU A 52 20.953 -11.658 1.365 1.00 0.00 C ATOM 844 CG GLU A 52 20.638 -12.238 2.745 1.00 0.00 C ATOM 845 CD GLU A 52 19.467 -11.475 3.366 1.00 0.00 C ATOM 846 OE1 GLU A 52 19.381 -10.278 3.144 1.00 0.00 O ATOM 847 OE2 GLU A 52 18.675 -12.101 4.053 1.00 0.00 O ATOM 0 H GLU A 52 23.108 -12.568 1.878 1.00 0.00 H new ATOM 0 HA GLU A 52 20.828 -13.597 0.369 1.00 0.00 H new ATOM 0 HB2 GLU A 52 21.672 -10.844 1.457 1.00 0.00 H new ATOM 0 HB3 GLU A 52 20.051 -11.237 0.921 1.00 0.00 H new ATOM 0 HG2 GLU A 52 20.391 -13.296 2.658 1.00 0.00 H new ATOM 0 HG3 GLU A 52 21.514 -12.167 3.389 1.00 0.00 H new ATOM 854 N ALA A 53 22.779 -11.413 -1.113 1.00 0.00 N ATOM 855 CA ALA A 53 23.078 -10.854 -2.465 1.00 0.00 C ATOM 856 C ALA A 53 23.497 -11.976 -3.420 1.00 0.00 C ATOM 857 O ALA A 53 23.161 -11.966 -4.587 1.00 0.00 O ATOM 858 CB ALA A 53 24.232 -9.876 -2.247 1.00 0.00 C ATOM 0 H ALA A 53 23.413 -11.115 -0.371 1.00 0.00 H new ATOM 0 HA ALA A 53 22.211 -10.365 -2.909 1.00 0.00 H new ATOM 0 HB1 ALA A 53 24.510 -9.423 -3.199 1.00 0.00 H new ATOM 0 HB2 ALA A 53 23.922 -9.097 -1.551 1.00 0.00 H new ATOM 0 HB3 ALA A 53 25.089 -10.410 -1.836 1.00 0.00 H new ATOM 864 N GLU A 54 24.229 -12.940 -2.930 1.00 0.00 N ATOM 865 CA GLU A 54 24.671 -14.063 -3.808 1.00 0.00 C ATOM 866 C GLU A 54 23.466 -14.902 -4.242 1.00 0.00 C ATOM 867 O GLU A 54 23.425 -15.427 -5.337 1.00 0.00 O ATOM 868 CB GLU A 54 25.621 -14.896 -2.945 1.00 0.00 C ATOM 869 CG GLU A 54 26.312 -15.948 -3.813 1.00 0.00 C ATOM 870 CD GLU A 54 25.403 -17.172 -3.951 1.00 0.00 C ATOM 871 OE1 GLU A 54 24.988 -17.696 -2.930 1.00 0.00 O ATOM 872 OE2 GLU A 54 25.139 -17.565 -5.075 1.00 0.00 O ATOM 0 H GLU A 54 24.540 -12.999 -1.960 1.00 0.00 H new ATOM 0 HA GLU A 54 25.155 -13.707 -4.718 1.00 0.00 H new ATOM 0 HB2 GLU A 54 26.364 -14.250 -2.477 1.00 0.00 H new ATOM 0 HB3 GLU A 54 25.068 -15.380 -2.140 1.00 0.00 H new ATOM 0 HG2 GLU A 54 26.535 -15.534 -4.797 1.00 0.00 H new ATOM 0 HG3 GLU A 54 27.263 -16.237 -3.366 1.00 0.00 H new ATOM 879 N LYS A 55 22.485 -15.029 -3.389 1.00 0.00 N ATOM 880 CA LYS A 55 21.280 -15.833 -3.749 1.00 0.00 C ATOM 881 C LYS A 55 20.428 -15.079 -4.775 1.00 0.00 C ATOM 882 O LYS A 55 19.780 -15.673 -5.615 1.00 0.00 O ATOM 883 CB LYS A 55 20.511 -16.008 -2.439 1.00 0.00 C ATOM 884 CG LYS A 55 19.945 -17.428 -2.364 1.00 0.00 C ATOM 885 CD LYS A 55 20.950 -18.345 -1.662 1.00 0.00 C ATOM 886 CE LYS A 55 20.551 -18.513 -0.194 1.00 0.00 C ATOM 887 NZ LYS A 55 20.900 -17.216 0.450 1.00 0.00 N ATOM 0 H LYS A 55 22.465 -14.611 -2.459 1.00 0.00 H new ATOM 0 HA LYS A 55 21.543 -16.791 -4.197 1.00 0.00 H new ATOM 0 HB2 LYS A 55 21.170 -15.823 -1.591 1.00 0.00 H new ATOM 0 HB3 LYS A 55 19.702 -15.279 -2.380 1.00 0.00 H new ATOM 0 HG2 LYS A 55 18.999 -17.425 -1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 55 19.736 -17.801 -3.367 1.00 0.00 H new ATOM 0 HD2 LYS A 55 20.978 -19.316 -2.155 1.00 0.00 H new ATOM 0 HD3 LYS A 55 21.953 -17.923 -1.731 1.00 0.00 H new ATOM 0 HE2 LYS A 55 19.487 -18.729 -0.096 1.00 0.00 H new ATOM 0 HE3 LYS A 55 21.088 -19.341 0.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 20.882 -17.326 1.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 21.852 -16.924 0.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 20.210 -16.491 0.167 1.00 0.00 H new ATOM 901 N THR A 56 20.427 -13.774 -4.712 1.00 0.00 N ATOM 902 CA THR A 56 19.618 -12.979 -5.684 1.00 0.00 C ATOM 903 C THR A 56 20.169 -13.157 -7.101 1.00 0.00 C ATOM 904 O THR A 56 19.426 -13.299 -8.053 1.00 0.00 O ATOM 905 CB THR A 56 19.764 -11.526 -5.229 1.00 0.00 C ATOM 906 OG1 THR A 56 19.341 -11.409 -3.878 1.00 0.00 O ATOM 907 CG2 THR A 56 18.905 -10.623 -6.116 1.00 0.00 C ATOM 0 H THR A 56 20.950 -13.224 -4.031 1.00 0.00 H new ATOM 0 HA THR A 56 18.575 -13.294 -5.708 1.00 0.00 H new ATOM 0 HB THR A 56 20.808 -11.223 -5.310 1.00 0.00 H new ATOM 0 HG1 THR A 56 20.069 -11.684 -3.282 1.00 0.00 H new ATOM 0 HG21 THR A 56 19.010 -9.588 -5.791 1.00 0.00 H new ATOM 0 HG22 THR A 56 19.232 -10.713 -7.152 1.00 0.00 H new ATOM 0 HG23 THR A 56 17.860 -10.924 -6.038 1.00 0.00 H new