USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 231 HIS : no HD1:sc= 0.617 K(o=1.2,f=-3.6) USER MOD Set 1.2: A 234 LYS NZ :NH3+ 176:sc= 0.536 (180deg=0) USER MOD Single : A 179 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 182 GLN : amide:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 184 THR OG1 : rot -29:sc= 0.549 USER MOD Single : A 214 MET CE :methyl 175:sc= 0 (180deg=-0.0441) USER MOD Single : A 217 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 218 CYS SG : rot -107:sc= -0.791! USER MOD Single : A 224 SER OG : rot 180:sc= 0 USER MOD Single : A 228 GLN : amide:sc= -0.031 K(o=-0.031,f=-0.6) USER MOD Single : A 229 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 235 GLN : amide:sc= -2.25 K(o=-2.2,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 177 -49.035 -65.512 -30.759 1.00 42.40 N ATOM 37 CA LEU A 177 -48.376 -65.337 -32.051 1.00 14.14 C ATOM 38 C LEU A 177 -48.445 -63.848 -32.406 1.00 25.25 C ATOM 39 O LEU A 177 -49.333 -63.152 -31.907 1.00 72.32 O ATOM 40 CB LEU A 177 -49.084 -66.207 -33.113 1.00 62.05 C ATOM 41 CG LEU A 177 -48.150 -66.695 -34.237 1.00 74.24 C ATOM 42 CD1 LEU A 177 -47.156 -67.750 -33.727 1.00 32.31 C ATOM 43 CD2 LEU A 177 -48.985 -67.318 -35.361 1.00 21.13 C ATOM 0 HA LEU A 177 -47.333 -65.652 -32.013 1.00 14.14 H new ATOM 0 HB2 LEU A 177 -49.530 -67.072 -32.622 1.00 62.05 H new ATOM 0 HB3 LEU A 177 -49.900 -65.634 -33.554 1.00 62.05 H new ATOM 0 HG LEU A 177 -47.590 -65.833 -34.601 1.00 74.24 H new ATOM 0 HD11 LEU A 177 -46.514 -68.071 -34.547 1.00 32.31 H new ATOM 0 HD12 LEU A 177 -46.544 -67.320 -32.934 1.00 32.31 H new ATOM 0 HD13 LEU A 177 -47.704 -68.608 -33.338 1.00 32.31 H new ATOM 0 HD21 LEU A 177 -48.325 -67.663 -36.156 1.00 21.13 H new ATOM 0 HD22 LEU A 177 -49.552 -68.162 -34.968 1.00 21.13 H new ATOM 0 HD23 LEU A 177 -49.673 -66.572 -35.759 1.00 21.13 H new ATOM 55 N ARG A 178 -47.515 -63.345 -33.224 1.00 24.30 N ATOM 56 CA ARG A 178 -47.503 -62.006 -33.827 1.00 3.45 C ATOM 57 C ARG A 178 -46.657 -62.091 -35.103 1.00 25.42 C ATOM 58 O ARG A 178 -45.998 -63.105 -35.327 1.00 34.30 O ATOM 59 CB ARG A 178 -46.912 -60.944 -32.866 1.00 73.44 C ATOM 60 CG ARG A 178 -47.899 -60.390 -31.823 1.00 23.23 C ATOM 61 CD ARG A 178 -47.695 -60.963 -30.413 1.00 61.32 C ATOM 62 NE ARG A 178 -48.785 -60.536 -29.515 1.00 43.12 N ATOM 63 CZ ARG A 178 -48.721 -59.659 -28.499 1.00 4.41 C ATOM 64 NH1 ARG A 178 -47.561 -59.097 -28.154 1.00 33.23 N1+ ATOM 65 NH2 ARG A 178 -49.826 -59.343 -27.828 1.00 63.23 N ATOM 0 H ARG A 178 -46.701 -63.894 -33.500 1.00 24.30 H new ATOM 0 HA ARG A 178 -48.524 -61.695 -34.046 1.00 3.45 H new ATOM 0 HB2 ARG A 178 -46.062 -61.382 -32.343 1.00 73.44 H new ATOM 0 HB3 ARG A 178 -46.528 -60.113 -33.458 1.00 73.44 H new ATOM 0 HG2 ARG A 178 -47.800 -59.305 -31.782 1.00 23.23 H new ATOM 0 HG3 ARG A 178 -48.917 -60.605 -32.149 1.00 23.23 H new ATOM 0 HD2 ARG A 178 -47.660 -62.051 -30.459 1.00 61.32 H new ATOM 0 HD3 ARG A 178 -46.737 -60.630 -30.014 1.00 61.32 H new ATOM 0 HE ARG A 178 -49.698 -60.958 -29.686 1.00 43.12 H new ATOM 0 HH11 ARG A 178 -46.709 -59.332 -28.664 1.00 33.23 H new ATOM 0 HH12 ARG A 178 -47.526 -58.433 -27.381 1.00 33.23 H new ATOM 0 HH21 ARG A 178 -50.718 -59.766 -28.086 1.00 63.23 H new ATOM 0 HH22 ARG A 178 -49.781 -58.678 -27.056 1.00 63.23 H new ATOM 79 N GLN A 179 -46.626 -61.022 -35.902 1.00 24.00 N ATOM 80 CA GLN A 179 -45.793 -60.881 -37.094 1.00 3.32 C ATOM 81 C GLN A 179 -45.297 -59.431 -37.196 1.00 35.51 C ATOM 82 O GLN A 179 -45.682 -58.588 -36.380 1.00 2.32 O ATOM 83 CB GLN A 179 -46.595 -61.330 -38.332 1.00 52.52 C ATOM 84 CG GLN A 179 -47.784 -60.415 -38.682 1.00 55.30 C ATOM 85 CD GLN A 179 -48.870 -61.184 -39.430 1.00 71.53 C ATOM 86 OE1 GLN A 179 -49.642 -61.907 -38.817 1.00 14.25 O ATOM 87 NE2 GLN A 179 -48.958 -61.060 -40.744 1.00 3.14 N ATOM 0 H GLN A 179 -47.204 -60.200 -35.728 1.00 24.00 H new ATOM 0 HA GLN A 179 -44.912 -61.520 -37.033 1.00 3.32 H new ATOM 0 HB2 GLN A 179 -45.923 -61.377 -39.189 1.00 52.52 H new ATOM 0 HB3 GLN A 179 -46.967 -62.341 -38.163 1.00 52.52 H new ATOM 0 HG2 GLN A 179 -48.200 -59.989 -37.769 1.00 55.30 H new ATOM 0 HG3 GLN A 179 -47.438 -59.582 -39.294 1.00 55.30 H new ATOM 0 HE21 GLN A 179 -48.308 -60.453 -41.244 1.00 3.14 H new ATOM 0 HE22 GLN A 179 -49.676 -61.571 -41.258 1.00 3.14 H new ATOM 96 N ARG A 180 -44.463 -59.129 -38.196 1.00 65.05 N ATOM 97 CA ARG A 180 -44.092 -57.765 -38.584 1.00 64.25 C ATOM 98 C ARG A 180 -44.111 -57.676 -40.105 1.00 43.03 C ATOM 99 O ARG A 180 -45.107 -57.225 -40.646 1.00 61.12 O ATOM 100 CB ARG A 180 -42.734 -57.331 -37.987 1.00 54.40 C ATOM 101 CG ARG A 180 -42.811 -56.744 -36.569 1.00 40.31 C ATOM 102 CD ARG A 180 -43.532 -55.385 -36.545 1.00 25.33 C ATOM 103 NE ARG A 180 -43.346 -54.689 -35.257 1.00 63.12 N ATOM 104 CZ ARG A 180 -42.341 -53.859 -34.935 1.00 4.44 C ATOM 105 NH1 ARG A 180 -41.379 -53.571 -35.812 1.00 33.41 N1+ ATOM 106 NH2 ARG A 180 -42.300 -53.323 -33.716 1.00 74.54 N ATOM 0 H ARG A 180 -44.017 -59.843 -38.772 1.00 65.05 H new ATOM 0 HA ARG A 180 -44.818 -57.064 -38.172 1.00 64.25 H new ATOM 0 HB2 ARG A 180 -42.067 -58.193 -37.972 1.00 54.40 H new ATOM 0 HB3 ARG A 180 -42.283 -56.591 -38.647 1.00 54.40 H new ATOM 0 HG2 ARG A 180 -43.333 -57.443 -35.915 1.00 40.31 H new ATOM 0 HG3 ARG A 180 -41.803 -56.627 -36.170 1.00 40.31 H new ATOM 0 HD2 ARG A 180 -43.155 -54.759 -37.354 1.00 25.33 H new ATOM 0 HD3 ARG A 180 -44.596 -55.535 -36.727 1.00 25.33 H new ATOM 0 HE ARG A 180 -44.052 -54.855 -34.540 1.00 63.12 H new ATOM 0 HH11 ARG A 180 -41.399 -53.983 -36.745 1.00 33.41 H new ATOM 0 HH12 ARG A 180 -40.623 -52.938 -35.550 1.00 33.41 H new ATOM 0 HH21 ARG A 180 -43.028 -53.544 -33.037 1.00 74.54 H new ATOM 0 HH22 ARG A 180 -41.541 -52.691 -33.462 1.00 74.54 H new ATOM 120 N LEU A 181 -43.049 -58.153 -40.767 1.00 42.44 N ATOM 121 CA LEU A 181 -42.788 -57.974 -42.199 1.00 73.23 C ATOM 122 C LEU A 181 -42.956 -56.496 -42.594 1.00 71.21 C ATOM 123 O LEU A 181 -43.805 -56.125 -43.397 1.00 74.14 O ATOM 124 CB LEU A 181 -43.622 -58.970 -43.038 1.00 33.22 C ATOM 125 CG LEU A 181 -42.992 -59.419 -44.375 1.00 33.35 C ATOM 126 CD1 LEU A 181 -42.625 -58.276 -45.327 1.00 5.21 C ATOM 127 CD2 LEU A 181 -41.758 -60.302 -44.143 1.00 70.12 C ATOM 0 H LEU A 181 -42.321 -58.695 -40.301 1.00 42.44 H new ATOM 0 HA LEU A 181 -41.749 -58.218 -42.422 1.00 73.23 H new ATOM 0 HB2 LEU A 181 -43.811 -59.856 -42.432 1.00 33.22 H new ATOM 0 HB3 LEU A 181 -44.590 -58.516 -43.249 1.00 33.22 H new ATOM 0 HG LEU A 181 -43.780 -59.991 -44.865 1.00 33.35 H new ATOM 0 HD11 LEU A 181 -42.190 -58.687 -46.238 1.00 5.21 H new ATOM 0 HD12 LEU A 181 -43.521 -57.709 -45.577 1.00 5.21 H new ATOM 0 HD13 LEU A 181 -41.902 -57.618 -44.844 1.00 5.21 H new ATOM 0 HD21 LEU A 181 -41.339 -60.601 -45.104 1.00 70.12 H new ATOM 0 HD22 LEU A 181 -41.011 -59.743 -43.579 1.00 70.12 H new ATOM 0 HD23 LEU A 181 -42.047 -61.190 -43.581 1.00 70.12 H new ATOM 139 N GLN A 182 -42.132 -55.639 -41.992 1.00 62.31 N ATOM 140 CA GLN A 182 -42.088 -54.206 -42.234 1.00 40.10 C ATOM 141 C GLN A 182 -40.646 -53.809 -41.948 1.00 63.11 C ATOM 142 O GLN A 182 -40.305 -53.504 -40.809 1.00 12.30 O ATOM 143 CB GLN A 182 -43.107 -53.501 -41.320 1.00 72.53 C ATOM 144 CG GLN A 182 -43.089 -51.971 -41.461 1.00 23.40 C ATOM 145 CD GLN A 182 -44.036 -51.303 -40.465 1.00 41.05 C ATOM 146 OE1 GLN A 182 -44.004 -51.579 -39.271 1.00 54.13 O ATOM 147 NE2 GLN A 182 -44.891 -50.402 -40.923 1.00 22.23 N ATOM 0 H GLN A 182 -41.451 -55.941 -41.295 1.00 62.31 H new ATOM 0 HA GLN A 182 -42.361 -53.920 -43.250 1.00 40.10 H new ATOM 0 HB2 GLN A 182 -44.107 -53.869 -41.550 1.00 72.53 H new ATOM 0 HB3 GLN A 182 -42.900 -53.766 -40.283 1.00 72.53 H new ATOM 0 HG2 GLN A 182 -42.075 -51.602 -41.303 1.00 23.40 H new ATOM 0 HG3 GLN A 182 -43.374 -51.695 -42.476 1.00 23.40 H new ATOM 0 HE21 GLN A 182 -44.911 -50.178 -41.918 1.00 22.23 H new ATOM 0 HE22 GLN A 182 -45.529 -49.932 -40.281 1.00 22.23 H new ATOM 156 N ASP A 183 -39.805 -53.904 -42.976 1.00 20.03 N ATOM 157 CA ASP A 183 -38.346 -53.765 -42.862 1.00 43.12 C ATOM 158 C ASP A 183 -37.794 -52.703 -43.807 1.00 32.23 C ATOM 159 O ASP A 183 -36.754 -52.092 -43.602 1.00 34.24 O ATOM 160 CB ASP A 183 -37.747 -55.146 -43.161 1.00 20.31 C ATOM 161 CG ASP A 183 -36.269 -55.225 -42.797 1.00 12.13 C ATOM 162 OD1 ASP A 183 -36.004 -55.187 -41.576 1.00 23.45 O1- ATOM 163 OD2 ASP A 183 -35.462 -55.400 -43.733 1.00 22.45 O ATOM 0 H ASP A 183 -40.119 -54.083 -43.930 1.00 20.03 H new ATOM 0 HA ASP A 183 -38.076 -53.430 -41.860 1.00 43.12 H new ATOM 0 HB2 ASP A 183 -38.297 -55.906 -42.606 1.00 20.31 H new ATOM 0 HB3 ASP A 183 -37.871 -55.372 -44.220 1.00 20.31 H new ATOM 168 N THR A 184 -38.625 -52.339 -44.770 1.00 51.30 N ATOM 169 CA THR A 184 -38.308 -51.458 -45.879 1.00 22.11 C ATOM 170 C THR A 184 -38.406 -49.966 -45.506 1.00 53.13 C ATOM 171 O THR A 184 -38.271 -49.104 -46.375 1.00 71.31 O ATOM 172 CB THR A 184 -39.242 -51.858 -47.044 1.00 3.31 C ATOM 173 OG1 THR A 184 -38.994 -51.103 -48.209 1.00 25.41 O ATOM 174 CG2 THR A 184 -40.741 -51.746 -46.690 1.00 51.10 C ATOM 0 H THR A 184 -39.590 -52.669 -44.799 1.00 51.30 H new ATOM 0 HA THR A 184 -37.266 -51.578 -46.176 1.00 22.11 H new ATOM 0 HB THR A 184 -39.011 -52.906 -47.234 1.00 3.31 H new ATOM 0 HG1 THR A 184 -38.650 -50.220 -47.959 1.00 25.41 H new ATOM 0 HG21 THR A 184 -41.341 -52.041 -47.551 1.00 51.10 H new ATOM 0 HG22 THR A 184 -40.966 -52.402 -45.849 1.00 51.10 H new ATOM 0 HG23 THR A 184 -40.975 -50.716 -46.420 1.00 51.10 H new ATOM 182 N VAL A 185 -38.718 -49.635 -44.254 1.00 43.51 N ATOM 183 CA VAL A 185 -39.268 -48.332 -43.873 1.00 73.04 C ATOM 184 C VAL A 185 -38.201 -47.306 -43.452 1.00 11.42 C ATOM 185 O VAL A 185 -38.561 -46.291 -42.864 1.00 54.52 O ATOM 186 CB VAL A 185 -40.380 -48.537 -42.818 1.00 23.54 C ATOM 187 CG1 VAL A 185 -41.572 -49.293 -43.430 1.00 72.43 C ATOM 188 CG2 VAL A 185 -39.902 -49.291 -41.565 1.00 23.12 C ATOM 0 H VAL A 185 -38.595 -50.270 -43.466 1.00 43.51 H new ATOM 0 HA VAL A 185 -39.713 -47.879 -44.759 1.00 73.04 H new ATOM 0 HB VAL A 185 -40.680 -47.537 -42.505 1.00 23.54 H new ATOM 0 HG11 VAL A 185 -42.345 -49.428 -42.673 1.00 72.43 H new ATOM 0 HG12 VAL A 185 -41.977 -48.720 -44.264 1.00 72.43 H new ATOM 0 HG13 VAL A 185 -41.240 -50.268 -43.787 1.00 72.43 H new ATOM 0 HG21 VAL A 185 -40.732 -49.400 -40.867 1.00 23.12 H new ATOM 0 HG22 VAL A 185 -39.537 -50.277 -41.851 1.00 23.12 H new ATOM 0 HG23 VAL A 185 -39.098 -48.731 -41.088 1.00 23.12 H new ATOM 198 N GLY A 186 -36.916 -47.561 -43.742 1.00 64.11 N ATOM 199 CA GLY A 186 -35.759 -46.869 -43.165 1.00 14.24 C ATOM 200 C GLY A 186 -35.883 -45.343 -43.091 1.00 62.45 C ATOM 201 O GLY A 186 -35.724 -44.774 -42.012 1.00 21.23 O ATOM 0 H GLY A 186 -36.647 -48.283 -44.411 1.00 64.11 H new ATOM 0 HA2 GLY A 186 -35.590 -47.253 -42.159 1.00 14.24 H new ATOM 0 HA3 GLY A 186 -34.876 -47.118 -43.754 1.00 14.24 H new ATOM 205 N LEU A 187 -36.199 -44.690 -44.219 1.00 72.41 N ATOM 206 CA LEU A 187 -36.312 -43.230 -44.333 1.00 12.03 C ATOM 207 C LEU A 187 -35.056 -42.525 -43.775 1.00 61.21 C ATOM 208 O LEU A 187 -33.981 -43.117 -43.777 1.00 12.43 O ATOM 209 CB LEU A 187 -37.669 -42.766 -43.729 1.00 63.55 C ATOM 210 CG LEU A 187 -38.704 -42.247 -44.745 1.00 32.34 C ATOM 211 CD1 LEU A 187 -38.241 -40.953 -45.431 1.00 15.23 C ATOM 212 CD2 LEU A 187 -39.079 -43.305 -45.790 1.00 11.21 C ATOM 0 H LEU A 187 -36.387 -45.174 -45.097 1.00 72.41 H new ATOM 0 HA LEU A 187 -36.335 -42.927 -45.380 1.00 12.03 H new ATOM 0 HB2 LEU A 187 -38.108 -43.601 -43.183 1.00 63.55 H new ATOM 0 HB3 LEU A 187 -37.473 -41.978 -43.002 1.00 63.55 H new ATOM 0 HG LEU A 187 -39.601 -42.020 -44.169 1.00 32.34 H new ATOM 0 HD11 LEU A 187 -39.002 -40.624 -46.139 1.00 15.23 H new ATOM 0 HD12 LEU A 187 -38.085 -40.179 -44.680 1.00 15.23 H new ATOM 0 HD13 LEU A 187 -37.307 -41.137 -45.962 1.00 15.23 H new ATOM 0 HD21 LEU A 187 -39.811 -42.889 -46.482 1.00 11.21 H new ATOM 0 HD22 LEU A 187 -38.187 -43.604 -46.341 1.00 11.21 H new ATOM 0 HD23 LEU A 187 -39.505 -44.175 -45.290 1.00 11.21 H new ATOM 674 N MET A 214 -6.638 1.711 -7.040 1.00 0.24 N ATOM 675 CA MET A 214 -7.239 1.414 -5.754 1.00 32.05 C ATOM 676 C MET A 214 -8.761 1.553 -5.755 1.00 23.33 C ATOM 677 O MET A 214 -9.406 1.550 -6.804 1.00 53.34 O ATOM 678 CB MET A 214 -6.475 2.117 -4.614 1.00 13.22 C ATOM 679 CG MET A 214 -6.620 3.641 -4.567 1.00 41.51 C ATOM 680 SD MET A 214 -5.912 4.387 -3.074 1.00 21.51 S ATOM 681 CE MET A 214 -4.139 4.087 -3.319 1.00 63.42 C ATOM 0 HA MET A 214 -7.117 0.351 -5.545 1.00 32.05 H new ATOM 0 HB2 MET A 214 -6.817 1.707 -3.664 1.00 13.22 H new ATOM 0 HB3 MET A 214 -5.417 1.872 -4.704 1.00 13.22 H new ATOM 0 HG2 MET A 214 -6.136 4.072 -5.444 1.00 41.51 H new ATOM 0 HG3 MET A 214 -7.677 3.900 -4.627 1.00 41.51 H new ATOM 0 HE1 MET A 214 -3.575 4.570 -2.522 1.00 63.42 H new ATOM 0 HE2 MET A 214 -3.946 3.014 -3.302 1.00 63.42 H new ATOM 0 HE3 MET A 214 -3.830 4.496 -4.281 1.00 63.42 H new ATOM 691 N LEU A 215 -9.320 1.485 -4.559 1.00 34.21 N ATOM 692 CA LEU A 215 -10.701 1.790 -4.173 1.00 73.12 C ATOM 693 C LEU A 215 -10.814 1.720 -2.648 1.00 63.53 C ATOM 694 O LEU A 215 -9.939 1.145 -1.992 1.00 4.22 O ATOM 695 CB LEU A 215 -11.709 0.811 -4.802 1.00 11.32 C ATOM 696 CG LEU A 215 -11.624 -0.626 -4.244 1.00 5.51 C ATOM 697 CD1 LEU A 215 -12.782 -0.931 -3.290 1.00 20.01 C ATOM 698 CD2 LEU A 215 -11.605 -1.642 -5.387 1.00 75.40 C ATOM 0 H LEU A 215 -8.772 1.187 -3.752 1.00 34.21 H new ATOM 0 HA LEU A 215 -10.941 2.789 -4.537 1.00 73.12 H new ATOM 0 HB2 LEU A 215 -12.718 1.192 -4.642 1.00 11.32 H new ATOM 0 HB3 LEU A 215 -11.546 0.781 -5.879 1.00 11.32 H new ATOM 0 HG LEU A 215 -10.695 -0.704 -3.679 1.00 5.51 H new ATOM 0 HD11 LEU A 215 -12.688 -1.951 -2.918 1.00 20.01 H new ATOM 0 HD12 LEU A 215 -12.756 -0.235 -2.452 1.00 20.01 H new ATOM 0 HD13 LEU A 215 -13.728 -0.824 -3.820 1.00 20.01 H new ATOM 0 HD21 LEU A 215 -11.545 -2.650 -4.977 1.00 75.40 H new ATOM 0 HD22 LEU A 215 -12.517 -1.544 -5.976 1.00 75.40 H new ATOM 0 HD23 LEU A 215 -10.740 -1.457 -6.024 1.00 75.40 H new ATOM 710 N GLU A 216 -11.932 2.187 -2.096 1.00 42.34 N ATOM 711 CA GLU A 216 -12.136 2.295 -0.651 1.00 21.22 C ATOM 712 C GLU A 216 -13.573 1.953 -0.201 1.00 61.20 C ATOM 713 O GLU A 216 -14.061 2.461 0.807 1.00 11.33 O ATOM 714 CB GLU A 216 -11.692 3.701 -0.187 1.00 25.21 C ATOM 715 CG GLU A 216 -12.420 4.823 -0.946 1.00 54.02 C ATOM 716 CD GLU A 216 -12.550 6.109 -0.128 1.00 1.13 C ATOM 717 OE1 GLU A 216 -11.577 6.886 -0.115 1.00 44.35 O1- ATOM 718 OE2 GLU A 216 -13.637 6.275 0.473 1.00 13.22 O ATOM 0 H GLU A 216 -12.731 2.505 -2.645 1.00 42.34 H new ATOM 0 HA GLU A 216 -11.517 1.541 -0.165 1.00 21.22 H new ATOM 0 HB2 GLU A 216 -11.882 3.805 0.881 1.00 25.21 H new ATOM 0 HB3 GLU A 216 -10.617 3.806 -0.331 1.00 25.21 H new ATOM 0 HG2 GLU A 216 -11.882 5.039 -1.869 1.00 54.02 H new ATOM 0 HG3 GLU A 216 -13.414 4.477 -1.230 1.00 54.02 H new ATOM 725 N LYS A 217 -14.274 1.087 -0.937 1.00 71.23 N ATOM 726 CA LYS A 217 -15.615 0.618 -0.597 1.00 24.12 C ATOM 727 C LYS A 217 -15.593 -0.897 -0.761 1.00 41.53 C ATOM 728 O LYS A 217 -15.675 -1.401 -1.884 1.00 65.12 O ATOM 729 CB LYS A 217 -16.651 1.340 -1.475 1.00 63.53 C ATOM 730 CG LYS A 217 -18.091 1.130 -0.977 1.00 33.31 C ATOM 731 CD LYS A 217 -19.114 1.789 -1.917 1.00 21.23 C ATOM 732 CE LYS A 217 -19.329 0.933 -3.176 1.00 11.23 C ATOM 733 NZ LYS A 217 -19.687 1.744 -4.360 1.00 34.23 N1+ ATOM 0 H LYS A 217 -13.916 0.685 -1.803 1.00 71.23 H new ATOM 0 HA LYS A 217 -15.906 0.847 0.428 1.00 24.12 H new ATOM 0 HB2 LYS A 217 -16.428 2.407 -1.493 1.00 63.53 H new ATOM 0 HB3 LYS A 217 -16.568 0.980 -2.500 1.00 63.53 H new ATOM 0 HG2 LYS A 217 -18.299 0.063 -0.902 1.00 33.31 H new ATOM 0 HG3 LYS A 217 -18.195 1.546 0.025 1.00 33.31 H new ATOM 0 HD2 LYS A 217 -20.062 1.921 -1.395 1.00 21.23 H new ATOM 0 HD3 LYS A 217 -18.766 2.782 -2.202 1.00 21.23 H new ATOM 0 HE2 LYS A 217 -18.420 0.369 -3.387 1.00 11.23 H new ATOM 0 HE3 LYS A 217 -20.118 0.206 -2.986 1.00 11.23 H new ATOM 0 HZ1 LYS A 217 -19.821 1.120 -5.181 1.00 34.23 H new ATOM 0 HZ2 LYS A 217 -20.569 2.262 -4.172 1.00 34.23 H new ATOM 0 HZ3 LYS A 217 -18.923 2.421 -4.561 1.00 34.23 H new ATOM 747 N CYS A 218 -15.336 -1.623 0.326 1.00 72.34 N ATOM 748 CA CYS A 218 -15.034 -3.038 0.312 1.00 52.25 C ATOM 749 C CYS A 218 -15.936 -3.769 1.325 1.00 53.24 C ATOM 750 O CYS A 218 -16.191 -3.244 2.411 1.00 3.44 O ATOM 751 CB CYS A 218 -13.549 -3.178 0.690 1.00 41.44 C ATOM 752 SG CYS A 218 -12.470 -3.269 -0.763 1.00 24.22 S ATOM 0 H CYS A 218 -15.334 -1.223 1.264 1.00 72.34 H new ATOM 0 HA CYS A 218 -15.217 -3.481 -0.667 1.00 52.25 H new ATOM 0 HB2 CYS A 218 -13.253 -2.329 1.306 1.00 41.44 H new ATOM 0 HB3 CYS A 218 -13.414 -4.074 1.296 1.00 41.44 H new ATOM 0 HG CYS A 218 -12.034 -4.485 -0.904 1.00 24.22 H new ATOM 758 N PRO A 219 -16.370 -5.009 1.035 1.00 2.24 N ATOM 759 CA PRO A 219 -17.082 -5.885 1.973 1.00 23.03 C ATOM 760 C PRO A 219 -16.162 -6.519 3.031 1.00 53.55 C ATOM 761 O PRO A 219 -16.609 -7.300 3.878 1.00 51.44 O ATOM 762 CB PRO A 219 -17.763 -6.940 1.106 1.00 13.32 C ATOM 763 CG PRO A 219 -16.836 -7.060 -0.093 1.00 34.20 C ATOM 764 CD PRO A 219 -16.254 -5.661 -0.261 1.00 63.34 C ATOM 0 HA PRO A 219 -17.801 -5.313 2.560 1.00 23.03 H new ATOM 0 HB2 PRO A 219 -17.864 -7.889 1.633 1.00 13.32 H new ATOM 0 HB3 PRO A 219 -18.766 -6.631 0.810 1.00 13.32 H new ATOM 0 HG2 PRO A 219 -16.053 -7.798 0.082 1.00 34.20 H new ATOM 0 HG3 PRO A 219 -17.378 -7.375 -0.985 1.00 34.20 H new ATOM 0 HD2 PRO A 219 -15.213 -5.709 -0.580 1.00 63.34 H new ATOM 0 HD3 PRO A 219 -16.796 -5.104 -1.026 1.00 63.34 H new ATOM 772 N PHE A 220 -14.857 -6.281 2.943 1.00 52.33 N ATOM 773 CA PHE A 220 -13.861 -6.625 3.942 1.00 13.33 C ATOM 774 C PHE A 220 -13.251 -5.329 4.489 1.00 31.11 C ATOM 775 O PHE A 220 -13.231 -4.325 3.769 1.00 61.21 O ATOM 776 CB PHE A 220 -12.788 -7.575 3.397 1.00 12.53 C ATOM 777 CG PHE A 220 -12.624 -7.506 1.905 1.00 53.04 C ATOM 778 CD1 PHE A 220 -11.728 -6.611 1.301 1.00 43.24 C ATOM 779 CD2 PHE A 220 -13.494 -8.281 1.134 1.00 11.32 C ATOM 780 CE1 PHE A 220 -11.697 -6.503 -0.098 1.00 24.41 C ATOM 781 CE2 PHE A 220 -13.455 -8.186 -0.265 1.00 35.04 C ATOM 782 CZ PHE A 220 -12.571 -7.282 -0.877 1.00 24.35 C ATOM 0 H PHE A 220 -14.449 -5.819 2.130 1.00 52.33 H new ATOM 0 HA PHE A 220 -14.346 -7.170 4.751 1.00 13.33 H new ATOM 0 HB2 PHE A 220 -11.834 -7.342 3.870 1.00 12.53 H new ATOM 0 HB3 PHE A 220 -13.042 -8.597 3.679 1.00 12.53 H new ATOM 0 HD1 PHE A 220 -11.067 -6.010 1.908 1.00 43.24 H new ATOM 0 HD2 PHE A 220 -14.193 -8.950 1.613 1.00 11.32 H new ATOM 0 HE1 PHE A 220 -11.005 -5.824 -0.574 1.00 24.41 H new ATOM 0 HE2 PHE A 220 -14.102 -8.805 -0.869 1.00 35.04 H new ATOM 0 HZ PHE A 220 -12.563 -7.185 -1.953 1.00 24.35 H new ATOM 792 N PRO A 221 -12.724 -5.358 5.721 1.00 52.42 N ATOM 793 CA PRO A 221 -11.889 -4.312 6.298 1.00 64.02 C ATOM 794 C PRO A 221 -10.485 -4.371 5.671 1.00 52.52 C ATOM 795 O PRO A 221 -10.266 -4.989 4.627 1.00 61.24 O ATOM 796 CB PRO A 221 -11.906 -4.617 7.802 1.00 3.32 C ATOM 797 CG PRO A 221 -11.924 -6.142 7.819 1.00 31.34 C ATOM 798 CD PRO A 221 -12.820 -6.486 6.637 1.00 13.23 C ATOM 0 HA PRO A 221 -12.238 -3.297 6.110 1.00 64.02 H new ATOM 0 HB2 PRO A 221 -11.029 -4.214 8.309 1.00 3.32 H new ATOM 0 HB3 PRO A 221 -12.782 -4.194 8.294 1.00 3.32 H new ATOM 0 HG2 PRO A 221 -10.924 -6.559 7.702 1.00 31.34 H new ATOM 0 HG3 PRO A 221 -12.324 -6.531 8.755 1.00 31.34 H new ATOM 0 HD2 PRO A 221 -12.495 -7.408 6.156 1.00 13.23 H new ATOM 0 HD3 PRO A 221 -13.850 -6.641 6.960 1.00 13.23 H new ATOM 806 N ALA A 222 -9.514 -3.712 6.301 1.00 15.10 N ATOM 807 CA ALA A 222 -8.099 -3.759 5.938 1.00 33.50 C ATOM 808 C ALA A 222 -7.264 -4.420 7.044 1.00 45.31 C ATOM 809 O ALA A 222 -6.193 -3.932 7.389 1.00 5.14 O ATOM 810 CB ALA A 222 -7.628 -2.343 5.579 1.00 54.51 C ATOM 0 H ALA A 222 -9.697 -3.111 7.105 1.00 15.10 H new ATOM 0 HA ALA A 222 -7.958 -4.387 5.058 1.00 33.50 H new ATOM 0 HB1 ALA A 222 -6.573 -2.369 5.307 1.00 54.51 H new ATOM 0 HB2 ALA A 222 -8.211 -1.968 4.738 1.00 54.51 H new ATOM 0 HB3 ALA A 222 -7.765 -1.685 6.437 1.00 54.51 H new ATOM 816 N GLY A 223 -7.749 -5.531 7.609 1.00 72.54 N ATOM 817 CA GLY A 223 -7.040 -6.248 8.669 1.00 54.34 C ATOM 818 C GLY A 223 -7.547 -7.676 8.864 1.00 13.20 C ATOM 819 O GLY A 223 -7.667 -8.130 10.003 1.00 13.51 O ATOM 0 H GLY A 223 -8.639 -5.955 7.345 1.00 72.54 H new ATOM 0 HA2 GLY A 223 -5.976 -6.275 8.434 1.00 54.34 H new ATOM 0 HA3 GLY A 223 -7.146 -5.699 9.605 1.00 54.34 H new ATOM 823 N SER A 224 -7.930 -8.354 7.783 1.00 12.10 N ATOM 824 CA SER A 224 -8.499 -9.699 7.805 1.00 32.34 C ATOM 825 C SER A 224 -7.802 -10.553 6.742 1.00 62.33 C ATOM 826 O SER A 224 -7.382 -10.010 5.720 1.00 52.54 O ATOM 827 CB SER A 224 -10.005 -9.592 7.531 1.00 2.20 C ATOM 828 OG SER A 224 -10.744 -9.317 8.711 1.00 61.34 O ATOM 0 H SER A 224 -7.850 -7.971 6.841 1.00 12.10 H new ATOM 0 HA SER A 224 -8.350 -10.172 8.775 1.00 32.34 H new ATOM 0 HB2 SER A 224 -10.185 -8.804 6.799 1.00 2.20 H new ATOM 0 HB3 SER A 224 -10.360 -10.524 7.090 1.00 2.20 H new ATOM 0 HG SER A 224 -11.697 -9.255 8.493 1.00 61.34 H new ATOM 834 N ASP A 225 -7.750 -11.877 6.935 1.00 61.25 N ATOM 835 CA ASP A 225 -7.196 -12.834 5.964 1.00 53.22 C ATOM 836 C ASP A 225 -7.889 -12.633 4.617 1.00 11.51 C ATOM 837 O ASP A 225 -7.254 -12.335 3.606 1.00 20.21 O ATOM 838 CB ASP A 225 -7.383 -14.279 6.475 1.00 65.42 C ATOM 839 CG ASP A 225 -6.707 -15.362 5.615 1.00 1.12 C ATOM 840 OD1 ASP A 225 -6.252 -15.100 4.486 1.00 40.32 O ATOM 841 OD2 ASP A 225 -6.626 -16.528 6.078 1.00 54.24 O1- ATOM 0 H ASP A 225 -8.097 -12.323 7.784 1.00 61.25 H new ATOM 0 HA ASP A 225 -6.127 -12.661 5.841 1.00 53.22 H new ATOM 0 HB2 ASP A 225 -6.991 -14.344 7.490 1.00 65.42 H new ATOM 0 HB3 ASP A 225 -8.450 -14.494 6.532 1.00 65.42 H new ATOM 846 N LEU A 226 -9.226 -12.678 4.632 1.00 65.13 N ATOM 847 CA LEU A 226 -10.048 -12.514 3.439 1.00 13.44 C ATOM 848 C LEU A 226 -9.803 -11.174 2.750 1.00 72.23 C ATOM 849 O LEU A 226 -9.925 -11.102 1.527 1.00 44.25 O ATOM 850 CB LEU A 226 -11.536 -12.597 3.803 1.00 21.33 C ATOM 851 CG LEU A 226 -12.014 -13.938 4.377 1.00 42.04 C ATOM 852 CD1 LEU A 226 -13.517 -13.816 4.628 1.00 2.14 C ATOM 853 CD2 LEU A 226 -11.731 -15.128 3.453 1.00 31.03 C ATOM 0 H LEU A 226 -9.768 -12.831 5.483 1.00 65.13 H new ATOM 0 HA LEU A 226 -9.771 -13.317 2.757 1.00 13.44 H new ATOM 0 HB2 LEU A 226 -11.756 -11.814 4.529 1.00 21.33 H new ATOM 0 HB3 LEU A 226 -12.121 -12.377 2.910 1.00 21.33 H new ATOM 0 HG LEU A 226 -11.463 -14.138 5.296 1.00 42.04 H new ATOM 0 HD11 LEU A 226 -13.895 -14.753 5.038 1.00 2.14 H new ATOM 0 HD12 LEU A 226 -13.703 -13.009 5.337 1.00 2.14 H new ATOM 0 HD13 LEU A 226 -14.026 -13.599 3.689 1.00 2.14 H new ATOM 0 HD21 LEU A 226 -12.094 -16.044 3.918 1.00 31.03 H new ATOM 0 HD22 LEU A 226 -12.240 -14.978 2.501 1.00 31.03 H new ATOM 0 HD23 LEU A 226 -10.658 -15.208 3.282 1.00 31.03 H new ATOM 865 N ALA A 227 -9.478 -10.126 3.516 1.00 33.13 N ATOM 866 CA ALA A 227 -9.147 -8.828 2.957 1.00 31.51 C ATOM 867 C ALA A 227 -7.842 -8.940 2.187 1.00 61.32 C ATOM 868 O ALA A 227 -7.819 -8.601 1.008 1.00 1.22 O ATOM 869 CB ALA A 227 -9.018 -7.761 4.052 1.00 20.11 C ATOM 0 H ALA A 227 -9.440 -10.162 4.535 1.00 33.13 H new ATOM 0 HA ALA A 227 -9.953 -8.521 2.290 1.00 31.51 H new ATOM 0 HB1 ALA A 227 -8.770 -6.802 3.598 1.00 20.11 H new ATOM 0 HB2 ALA A 227 -9.963 -7.675 4.589 1.00 20.11 H new ATOM 0 HB3 ALA A 227 -8.230 -8.048 4.748 1.00 20.11 H new ATOM 875 N GLN A 228 -6.777 -9.403 2.850 1.00 2.11 N ATOM 876 CA GLN A 228 -5.427 -9.495 2.307 1.00 62.54 C ATOM 877 C GLN A 228 -5.432 -10.306 1.012 1.00 60.13 C ATOM 878 O GLN A 228 -4.857 -9.868 0.015 1.00 43.54 O ATOM 879 CB GLN A 228 -4.480 -10.117 3.351 1.00 74.33 C ATOM 880 CG GLN A 228 -4.247 -9.243 4.597 1.00 13.33 C ATOM 881 CD GLN A 228 -3.350 -8.041 4.311 1.00 64.54 C ATOM 882 OE1 GLN A 228 -3.771 -7.073 3.683 1.00 5.12 O ATOM 883 NE2 GLN A 228 -2.105 -8.070 4.757 1.00 5.01 N ATOM 0 H GLN A 228 -6.839 -9.734 3.813 1.00 2.11 H new ATOM 0 HA GLN A 228 -5.065 -8.493 2.074 1.00 62.54 H new ATOM 0 HB2 GLN A 228 -4.887 -11.078 3.667 1.00 74.33 H new ATOM 0 HB3 GLN A 228 -3.519 -10.318 2.878 1.00 74.33 H new ATOM 0 HG2 GLN A 228 -5.207 -8.893 4.976 1.00 13.33 H new ATOM 0 HG3 GLN A 228 -3.796 -9.849 5.383 1.00 13.33 H new ATOM 0 HE21 GLN A 228 -1.768 -8.880 5.277 1.00 5.01 H new ATOM 0 HE22 GLN A 228 -1.482 -7.282 4.581 1.00 5.01 H new ATOM 892 N LYS A 229 -6.125 -11.453 0.995 1.00 14.24 N ATOM 893 CA LYS A 229 -6.248 -12.277 -0.207 1.00 61.11 C ATOM 894 C LYS A 229 -6.760 -11.456 -1.387 1.00 50.14 C ATOM 895 O LYS A 229 -6.169 -11.515 -2.465 1.00 20.33 O ATOM 896 CB LYS A 229 -7.154 -13.491 0.042 1.00 43.15 C ATOM 897 CG LYS A 229 -6.545 -14.506 1.022 1.00 65.30 C ATOM 898 CD LYS A 229 -7.370 -15.798 1.100 1.00 2.11 C ATOM 899 CE LYS A 229 -7.073 -16.653 -0.136 1.00 22.04 C ATOM 900 NZ LYS A 229 -7.982 -17.801 -0.295 1.00 4.21 N1+ ATOM 0 H LYS A 229 -6.611 -11.830 1.809 1.00 14.24 H new ATOM 0 HA LYS A 229 -5.253 -12.644 -0.456 1.00 61.11 H new ATOM 0 HB2 LYS A 229 -8.112 -13.148 0.432 1.00 43.15 H new ATOM 0 HB3 LYS A 229 -7.356 -13.987 -0.907 1.00 43.15 H new ATOM 0 HG2 LYS A 229 -5.528 -14.744 0.711 1.00 65.30 H new ATOM 0 HG3 LYS A 229 -6.479 -14.058 2.013 1.00 65.30 H new ATOM 0 HD2 LYS A 229 -7.123 -16.349 2.007 1.00 2.11 H new ATOM 0 HD3 LYS A 229 -8.433 -15.564 1.149 1.00 2.11 H new ATOM 0 HE2 LYS A 229 -7.136 -16.025 -1.025 1.00 22.04 H new ATOM 0 HE3 LYS A 229 -6.048 -17.018 -0.076 1.00 22.04 H new ATOM 0 HZ1 LYS A 229 -7.723 -18.333 -1.150 1.00 4.21 H new ATOM 0 HZ2 LYS A 229 -7.906 -18.422 0.536 1.00 4.21 H new ATOM 0 HZ3 LYS A 229 -8.960 -17.459 -0.383 1.00 4.21 H new ATOM 914 N TRP A 230 -7.835 -10.685 -1.209 1.00 13.20 N ATOM 915 CA TRP A 230 -8.384 -9.911 -2.311 1.00 72.33 C ATOM 916 C TRP A 230 -7.510 -8.697 -2.630 1.00 31.00 C ATOM 917 O TRP A 230 -7.310 -8.383 -3.802 1.00 23.12 O ATOM 918 CB TRP A 230 -9.829 -9.517 -2.018 1.00 34.15 C ATOM 919 CG TRP A 230 -10.575 -9.130 -3.258 1.00 61.20 C ATOM 920 CD1 TRP A 230 -11.105 -9.990 -4.157 1.00 14.12 C ATOM 921 CD2 TRP A 230 -10.829 -7.802 -3.788 1.00 53.24 C ATOM 922 NE1 TRP A 230 -11.721 -9.285 -5.169 1.00 24.03 N ATOM 923 CE2 TRP A 230 -11.611 -7.927 -4.974 1.00 13.24 C ATOM 924 CE3 TRP A 230 -10.499 -6.502 -3.362 1.00 35.03 C ATOM 925 CZ2 TRP A 230 -12.083 -6.814 -5.681 1.00 2.33 C ATOM 926 CZ3 TRP A 230 -11.012 -5.376 -4.037 1.00 33.44 C ATOM 927 CH2 TRP A 230 -11.789 -5.529 -5.202 1.00 4.35 C ATOM 0 H TRP A 230 -8.332 -10.584 -0.324 1.00 13.20 H new ATOM 0 HA TRP A 230 -8.387 -10.537 -3.203 1.00 72.33 H new ATOM 0 HB2 TRP A 230 -10.340 -10.350 -1.535 1.00 34.15 H new ATOM 0 HB3 TRP A 230 -9.841 -8.684 -1.315 1.00 34.15 H new ATOM 0 HD1 TRP A 230 -11.053 -11.067 -4.092 1.00 14.12 H new ATOM 0 HE1 TRP A 230 -12.198 -9.715 -5.962 1.00 24.03 H new ATOM 0 HE3 TRP A 230 -9.848 -6.366 -2.511 1.00 35.03 H new ATOM 0 HZ2 TRP A 230 -12.665 -6.943 -6.582 1.00 2.33 H new ATOM 0 HZ3 TRP A 230 -10.807 -4.386 -3.657 1.00 33.44 H new ATOM 0 HH2 TRP A 230 -12.157 -4.659 -5.725 1.00 4.35 H new ATOM 938 N HIS A 231 -6.971 -8.033 -1.602 1.00 41.52 N ATOM 939 CA HIS A 231 -6.034 -6.913 -1.683 1.00 44.11 C ATOM 940 C HIS A 231 -4.876 -7.220 -2.633 1.00 62.42 C ATOM 941 O HIS A 231 -4.487 -6.346 -3.401 1.00 2.10 O ATOM 942 CB HIS A 231 -5.500 -6.552 -0.284 1.00 73.30 C ATOM 943 CG HIS A 231 -5.324 -5.076 -0.027 1.00 1.23 C ATOM 944 ND1 HIS A 231 -5.781 -4.410 1.089 1.00 54.43 N ATOM 945 CD2 HIS A 231 -4.687 -4.165 -0.825 1.00 54.44 C ATOM 946 CE1 HIS A 231 -5.422 -3.123 0.976 1.00 44.02 C ATOM 947 NE2 HIS A 231 -4.799 -2.916 -0.197 1.00 72.12 N ATOM 0 H HIS A 231 -7.191 -8.279 -0.637 1.00 41.52 H new ATOM 0 HA HIS A 231 -6.576 -6.056 -2.083 1.00 44.11 H new ATOM 0 HB2 HIS A 231 -6.182 -6.956 0.464 1.00 73.30 H new ATOM 0 HB3 HIS A 231 -4.540 -7.047 -0.140 1.00 73.30 H new ATOM 0 HD2 HIS A 231 -4.191 -4.369 -1.762 1.00 54.44 H new ATOM 0 HE1 HIS A 231 -5.607 -2.362 1.720 1.00 44.02 H new ATOM 0 HE2 HIS A 231 -4.471 -2.022 -0.561 1.00 72.12 H new ATOM 955 N LEU A 232 -4.380 -8.461 -2.623 1.00 43.21 N ATOM 956 CA LEU A 232 -3.327 -8.945 -3.511 1.00 54.14 C ATOM 957 C LEU A 232 -3.658 -8.643 -4.978 1.00 63.01 C ATOM 958 O LEU A 232 -2.826 -8.115 -5.711 1.00 33.14 O ATOM 959 CB LEU A 232 -3.124 -10.458 -3.282 1.00 63.34 C ATOM 960 CG LEU A 232 -1.657 -10.851 -3.056 1.00 62.14 C ATOM 961 CD1 LEU A 232 -1.582 -12.339 -2.687 1.00 23.25 C ATOM 962 CD2 LEU A 232 -0.781 -10.602 -4.287 1.00 64.32 C ATOM 0 H LEU A 232 -4.713 -9.176 -1.976 1.00 43.21 H new ATOM 0 HA LEU A 232 -2.398 -8.424 -3.281 1.00 54.14 H new ATOM 0 HB2 LEU A 232 -3.712 -10.769 -2.419 1.00 63.34 H new ATOM 0 HB3 LEU A 232 -3.509 -11.003 -4.144 1.00 63.34 H new ATOM 0 HG LEU A 232 -1.277 -10.225 -2.249 1.00 62.14 H new ATOM 0 HD11 LEU A 232 -0.542 -12.622 -2.526 1.00 23.25 H new ATOM 0 HD12 LEU A 232 -2.152 -12.517 -1.775 1.00 23.25 H new ATOM 0 HD13 LEU A 232 -1.999 -12.936 -3.498 1.00 23.25 H new ATOM 0 HD21 LEU A 232 0.245 -10.898 -4.069 1.00 64.32 H new ATOM 0 HD22 LEU A 232 -1.157 -11.188 -5.126 1.00 64.32 H new ATOM 0 HD23 LEU A 232 -0.806 -9.543 -4.543 1.00 64.32 H new ATOM 974 N ILE A 233 -4.890 -8.954 -5.388 1.00 20.31 N ATOM 975 CA ILE A 233 -5.398 -8.822 -6.754 1.00 12.23 C ATOM 976 C ILE A 233 -5.912 -7.389 -7.016 1.00 33.40 C ATOM 977 O ILE A 233 -6.325 -7.070 -8.133 1.00 73.01 O ATOM 978 CB ILE A 233 -6.502 -9.894 -6.985 1.00 31.24 C ATOM 979 CG1 ILE A 233 -6.144 -11.300 -6.439 1.00 41.21 C ATOM 980 CG2 ILE A 233 -6.903 -10.049 -8.467 1.00 11.11 C ATOM 981 CD1 ILE A 233 -4.854 -11.910 -7.003 1.00 1.50 C ATOM 0 H ILE A 233 -5.592 -9.322 -4.746 1.00 20.31 H new ATOM 0 HA ILE A 233 -4.592 -8.994 -7.467 1.00 12.23 H new ATOM 0 HB ILE A 233 -7.344 -9.500 -6.416 1.00 31.24 H new ATOM 0 HG12 ILE A 233 -6.054 -11.239 -5.354 1.00 41.21 H new ATOM 0 HG13 ILE A 233 -6.971 -11.977 -6.653 1.00 41.21 H new ATOM 0 HG21 ILE A 233 -7.676 -10.812 -8.557 1.00 11.11 H new ATOM 0 HG22 ILE A 233 -7.285 -9.099 -8.842 1.00 11.11 H new ATOM 0 HG23 ILE A 233 -6.031 -10.345 -9.051 1.00 11.11 H new ATOM 0 HD11 ILE A 233 -4.692 -12.892 -6.559 1.00 1.50 H new ATOM 0 HD12 ILE A 233 -4.942 -12.010 -8.085 1.00 1.50 H new ATOM 0 HD13 ILE A 233 -4.011 -11.261 -6.766 1.00 1.50 H new ATOM 993 N LYS A 234 -5.952 -6.518 -6.004 1.00 35.12 N ATOM 994 CA LYS A 234 -6.509 -5.167 -6.098 1.00 65.43 C ATOM 995 C LYS A 234 -5.501 -4.252 -6.811 1.00 71.04 C ATOM 996 O LYS A 234 -4.371 -4.654 -7.101 1.00 11.24 O ATOM 997 CB LYS A 234 -6.880 -4.729 -4.669 1.00 41.01 C ATOM 998 CG LYS A 234 -8.026 -3.711 -4.510 1.00 40.11 C ATOM 999 CD LYS A 234 -7.624 -2.255 -4.249 1.00 52.01 C ATOM 1000 CE LYS A 234 -6.671 -2.083 -3.063 1.00 24.13 C ATOM 1001 NZ LYS A 234 -7.225 -2.488 -1.752 1.00 64.53 N1+ ATOM 0 H LYS A 234 -5.590 -6.738 -5.076 1.00 35.12 H new ATOM 0 HA LYS A 234 -7.416 -5.118 -6.700 1.00 65.43 H new ATOM 0 HB2 LYS A 234 -7.142 -5.622 -4.101 1.00 41.01 H new ATOM 0 HB3 LYS A 234 -5.989 -4.307 -4.205 1.00 41.01 H new ATOM 0 HG2 LYS A 234 -8.634 -3.739 -5.415 1.00 40.11 H new ATOM 0 HG3 LYS A 234 -8.662 -4.041 -3.688 1.00 40.11 H new ATOM 0 HD2 LYS A 234 -7.152 -1.852 -5.145 1.00 52.01 H new ATOM 0 HD3 LYS A 234 -8.523 -1.666 -4.070 1.00 52.01 H new ATOM 0 HE2 LYS A 234 -5.769 -2.664 -3.254 1.00 24.13 H new ATOM 0 HE3 LYS A 234 -6.371 -1.037 -3.006 1.00 24.13 H new ATOM 0 HZ1 LYS A 234 -6.489 -2.401 -1.022 1.00 64.53 H new ATOM 0 HZ2 LYS A 234 -8.028 -1.873 -1.510 1.00 64.53 H new ATOM 0 HZ3 LYS A 234 -7.548 -3.475 -1.802 1.00 64.53 H new ATOM 1015 N GLN A 235 -5.900 -3.007 -7.094 1.00 72.02 N ATOM 1016 CA GLN A 235 -5.328 -2.158 -8.109 1.00 11.35 C ATOM 1017 C GLN A 235 -5.241 -2.920 -9.444 1.00 33.24 C ATOM 1018 O GLN A 235 -5.842 -3.975 -9.659 1.00 30.21 O ATOM 1019 CB GLN A 235 -3.985 -1.563 -7.653 1.00 22.32 C ATOM 1020 CG GLN A 235 -3.904 -0.742 -6.359 1.00 50.13 C ATOM 1021 CD GLN A 235 -3.744 -1.529 -5.058 1.00 24.00 C ATOM 1022 OE1 GLN A 235 -4.279 -1.101 -4.044 1.00 23.03 O ATOM 1023 NE2 GLN A 235 -3.031 -2.646 -5.022 1.00 43.20 N ATOM 0 H GLN A 235 -6.665 -2.557 -6.592 1.00 72.02 H new ATOM 0 HA GLN A 235 -5.983 -1.302 -8.273 1.00 11.35 H new ATOM 0 HB2 GLN A 235 -3.282 -2.390 -7.556 1.00 22.32 H new ATOM 0 HB3 GLN A 235 -3.621 -0.929 -8.461 1.00 22.32 H new ATOM 0 HG2 GLN A 235 -3.065 -0.052 -6.445 1.00 50.13 H new ATOM 0 HG3 GLN A 235 -4.807 -0.137 -6.282 1.00 50.13 H new ATOM 0 HE21 GLN A 235 -2.588 -2.996 -5.872 1.00 43.20 H new ATOM 0 HE22 GLN A 235 -2.925 -3.155 -4.145 1.00 43.20 H new