USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=6 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 218 CYS SG : rot -36:sc= 1.49 USER MOD Set 1.2: A 234 LYS NZ :NH3+ 159:sc= -1.17! (180deg=-1.96!) USER MOD Set 1.3: A 235 GLN : amide:sc= 1.1 K(o=1.4,f=-7.6) USER MOD Single : A 179 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 182 GLN : amide:sc= 0.187 K(o=0.19,f=-5.2!) USER MOD Single : A 184 THR OG1 : rot -35:sc= 0.167 USER MOD Single : A 214 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 217 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.039) USER MOD Single : A 224 SER OG : rot 180:sc= 0 USER MOD Single : A 228 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 229 LYS NZ :NH3+ -157:sc= 0.924 (180deg=-0.648!) USER MOD Single : A 231 HIS : no HD1:sc= -1.31 K(o=-1.3,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 177 42.193 78.494 -2.061 1.00 42.40 N ATOM 37 CA LEU A 177 41.426 77.851 -3.140 1.00 14.14 C ATOM 38 C LEU A 177 39.903 77.709 -2.929 1.00 25.25 C ATOM 39 O LEU A 177 39.322 78.166 -1.947 1.00 72.32 O ATOM 40 CB LEU A 177 42.126 76.524 -3.537 1.00 62.05 C ATOM 41 CG LEU A 177 43.212 76.641 -4.632 1.00 74.24 C ATOM 42 CD1 LEU A 177 42.615 77.020 -5.995 1.00 32.31 C ATOM 43 CD2 LEU A 177 44.329 77.630 -4.273 1.00 21.13 C ATOM 0 HA LEU A 177 41.445 78.547 -3.978 1.00 14.14 H new ATOM 0 HB2 LEU A 177 42.580 76.093 -2.645 1.00 62.05 H new ATOM 0 HB3 LEU A 177 41.366 75.821 -3.878 1.00 62.05 H new ATOM 0 HG LEU A 177 43.654 75.647 -4.698 1.00 74.24 H new ATOM 0 HD11 LEU A 177 43.413 77.091 -6.734 1.00 32.31 H new ATOM 0 HD12 LEU A 177 41.901 76.257 -6.304 1.00 32.31 H new ATOM 0 HD13 LEU A 177 42.107 77.981 -5.915 1.00 32.31 H new ATOM 0 HD21 LEU A 177 45.058 77.665 -5.083 1.00 21.13 H new ATOM 0 HD22 LEU A 177 43.903 78.622 -4.125 1.00 21.13 H new ATOM 0 HD23 LEU A 177 44.821 77.306 -3.356 1.00 21.13 H new ATOM 55 N ARG A 178 39.208 77.123 -3.915 1.00 24.30 N ATOM 56 CA ARG A 178 37.777 76.810 -3.849 1.00 3.45 C ATOM 57 C ARG A 178 37.519 75.465 -4.537 1.00 25.42 C ATOM 58 O ARG A 178 36.797 75.406 -5.524 1.00 34.30 O ATOM 59 CB ARG A 178 36.909 77.933 -4.463 1.00 73.44 C ATOM 60 CG ARG A 178 36.925 79.264 -3.691 1.00 23.23 C ATOM 61 CD ARG A 178 35.721 80.155 -4.044 1.00 61.32 C ATOM 62 NE ARG A 178 35.670 80.525 -5.473 1.00 43.12 N ATOM 63 CZ ARG A 178 34.594 80.985 -6.133 1.00 4.41 C ATOM 64 NH1 ARG A 178 33.428 81.149 -5.508 1.00 33.23 N1+ ATOM 65 NH2 ARG A 178 34.690 81.285 -7.427 1.00 63.23 N ATOM 0 H ARG A 178 39.637 76.848 -4.799 1.00 24.30 H new ATOM 0 HA ARG A 178 37.487 76.737 -2.801 1.00 3.45 H new ATOM 0 HB2 ARG A 178 37.248 78.118 -5.482 1.00 73.44 H new ATOM 0 HB3 ARG A 178 35.880 77.581 -4.529 1.00 73.44 H new ATOM 0 HG2 ARG A 178 36.923 79.061 -2.620 1.00 23.23 H new ATOM 0 HG3 ARG A 178 37.848 79.799 -3.912 1.00 23.23 H new ATOM 0 HD2 ARG A 178 34.801 79.634 -3.777 1.00 61.32 H new ATOM 0 HD3 ARG A 178 35.760 81.063 -3.442 1.00 61.32 H new ATOM 0 HE ARG A 178 36.532 80.422 -6.009 1.00 43.12 H new ATOM 0 HH11 ARG A 178 33.345 80.924 -4.517 1.00 33.23 H new ATOM 0 HH12 ARG A 178 32.619 81.499 -6.021 1.00 33.23 H new ATOM 0 HH21 ARG A 178 35.578 81.165 -7.914 1.00 63.23 H new ATOM 0 HH22 ARG A 178 33.875 81.634 -7.931 1.00 63.23 H new ATOM 79 N GLN A 179 38.103 74.384 -4.023 1.00 24.00 N ATOM 80 CA GLN A 179 37.862 73.020 -4.490 1.00 3.32 C ATOM 81 C GLN A 179 37.578 72.171 -3.256 1.00 35.51 C ATOM 82 O GLN A 179 38.364 72.207 -2.309 1.00 2.32 O ATOM 83 CB GLN A 179 39.094 72.489 -5.241 1.00 52.52 C ATOM 84 CG GLN A 179 39.262 73.106 -6.637 1.00 55.30 C ATOM 85 CD GLN A 179 40.697 72.941 -7.125 1.00 71.53 C ATOM 86 OE1 GLN A 179 41.555 73.732 -6.753 1.00 14.25 O ATOM 87 NE2 GLN A 179 40.989 71.931 -7.929 1.00 3.14 N ATOM 0 H GLN A 179 38.771 74.433 -3.254 1.00 24.00 H new ATOM 0 HA GLN A 179 37.020 72.987 -5.181 1.00 3.32 H new ATOM 0 HB2 GLN A 179 39.987 72.693 -4.651 1.00 52.52 H new ATOM 0 HB3 GLN A 179 39.015 71.406 -5.336 1.00 52.52 H new ATOM 0 HG2 GLN A 179 38.576 72.628 -7.337 1.00 55.30 H new ATOM 0 HG3 GLN A 179 39.001 74.164 -6.607 1.00 55.30 H new ATOM 0 HE21 GLN A 179 40.256 71.286 -8.224 1.00 3.14 H new ATOM 0 HE22 GLN A 179 41.947 71.798 -8.253 1.00 3.14 H new ATOM 96 N ARG A 180 36.446 71.465 -3.238 1.00 65.05 N ATOM 97 CA ARG A 180 36.099 70.386 -2.314 1.00 64.25 C ATOM 98 C ARG A 180 35.292 69.421 -3.175 1.00 43.03 C ATOM 99 O ARG A 180 34.154 69.747 -3.493 1.00 61.12 O ATOM 100 CB ARG A 180 35.230 70.849 -1.119 1.00 54.40 C ATOM 101 CG ARG A 180 35.991 71.268 0.149 1.00 40.31 C ATOM 102 CD ARG A 180 36.665 72.638 0.026 1.00 25.33 C ATOM 103 NE ARG A 180 36.169 73.628 0.996 1.00 63.12 N ATOM 104 CZ ARG A 180 36.681 74.856 1.147 1.00 4.44 C ATOM 105 NH1 ARG A 180 37.780 75.212 0.475 1.00 33.41 N1+ ATOM 106 NH2 ARG A 180 36.085 75.721 1.965 1.00 74.54 N ATOM 0 H ARG A 180 35.701 71.644 -3.911 1.00 65.05 H new ATOM 0 HA ARG A 180 36.997 69.961 -1.867 1.00 64.25 H new ATOM 0 HB2 ARG A 180 34.618 71.690 -1.445 1.00 54.40 H new ATOM 0 HB3 ARG A 180 34.547 70.040 -0.858 1.00 54.40 H new ATOM 0 HG2 ARG A 180 35.299 71.286 0.991 1.00 40.31 H new ATOM 0 HG3 ARG A 180 36.748 70.517 0.375 1.00 40.31 H new ATOM 0 HD2 ARG A 180 37.740 72.518 0.160 1.00 25.33 H new ATOM 0 HD3 ARG A 180 36.510 73.021 -0.983 1.00 25.33 H new ATOM 0 HE ARG A 180 35.385 73.361 1.591 1.00 63.12 H new ATOM 0 HH11 ARG A 180 38.230 74.548 -0.154 1.00 33.41 H new ATOM 0 HH12 ARG A 180 38.168 76.148 0.592 1.00 33.41 H new ATOM 0 HH21 ARG A 180 35.244 75.447 2.472 1.00 74.54 H new ATOM 0 HH22 ARG A 180 36.470 76.658 2.085 1.00 74.54 H new ATOM 120 N LEU A 181 35.890 68.322 -3.616 1.00 42.44 N ATOM 121 CA LEU A 181 35.254 67.239 -4.347 1.00 73.23 C ATOM 122 C LEU A 181 36.125 65.993 -4.173 1.00 71.21 C ATOM 123 O LEU A 181 37.250 66.096 -3.682 1.00 74.14 O ATOM 124 CB LEU A 181 35.054 67.616 -5.828 1.00 33.22 C ATOM 125 CG LEU A 181 36.271 67.525 -6.772 1.00 33.35 C ATOM 126 CD1 LEU A 181 35.855 67.993 -8.169 1.00 5.21 C ATOM 127 CD2 LEU A 181 37.481 68.356 -6.319 1.00 70.12 C ATOM 0 H LEU A 181 36.885 68.155 -3.464 1.00 42.44 H new ATOM 0 HA LEU A 181 34.256 67.039 -3.956 1.00 73.23 H new ATOM 0 HB2 LEU A 181 34.270 66.976 -6.232 1.00 33.22 H new ATOM 0 HB3 LEU A 181 34.680 68.639 -5.864 1.00 33.22 H new ATOM 0 HG LEU A 181 36.585 66.481 -6.765 1.00 33.35 H new ATOM 0 HD11 LEU A 181 36.710 67.932 -8.843 1.00 5.21 H new ATOM 0 HD12 LEU A 181 35.053 67.356 -8.542 1.00 5.21 H new ATOM 0 HD13 LEU A 181 35.506 69.024 -8.118 1.00 5.21 H new ATOM 0 HD21 LEU A 181 38.293 68.237 -7.036 1.00 70.12 H new ATOM 0 HD22 LEU A 181 37.199 69.407 -6.261 1.00 70.12 H new ATOM 0 HD23 LEU A 181 37.811 68.014 -5.338 1.00 70.12 H new ATOM 139 N GLN A 182 35.625 64.837 -4.592 1.00 62.31 N ATOM 140 CA GLN A 182 36.272 63.538 -4.478 1.00 40.10 C ATOM 141 C GLN A 182 36.633 63.042 -5.878 1.00 63.11 C ATOM 142 O GLN A 182 36.227 61.970 -6.310 1.00 12.30 O ATOM 143 CB GLN A 182 35.397 62.571 -3.649 1.00 72.53 C ATOM 144 CG GLN A 182 33.976 62.283 -4.180 1.00 23.40 C ATOM 145 CD GLN A 182 32.915 63.299 -3.753 1.00 41.05 C ATOM 146 OE1 GLN A 182 32.933 64.461 -4.147 1.00 54.13 O ATOM 147 NE2 GLN A 182 31.950 62.892 -2.945 1.00 22.23 N ATOM 0 H GLN A 182 34.712 64.778 -5.043 1.00 62.31 H new ATOM 0 HA GLN A 182 37.208 63.608 -3.925 1.00 40.10 H new ATOM 0 HB2 GLN A 182 35.926 61.622 -3.565 1.00 72.53 H new ATOM 0 HB3 GLN A 182 35.307 62.975 -2.641 1.00 72.53 H new ATOM 0 HG2 GLN A 182 34.010 62.250 -5.269 1.00 23.40 H new ATOM 0 HG3 GLN A 182 33.670 61.294 -3.840 1.00 23.40 H new ATOM 0 HE21 GLN A 182 31.933 61.927 -2.616 1.00 22.23 H new ATOM 0 HE22 GLN A 182 31.223 63.544 -2.651 1.00 22.23 H new ATOM 156 N ASP A 183 37.436 63.839 -6.580 1.00 20.03 N ATOM 157 CA ASP A 183 37.742 63.702 -8.014 1.00 43.12 C ATOM 158 C ASP A 183 38.505 62.417 -8.328 1.00 32.23 C ATOM 159 O ASP A 183 38.569 61.940 -9.454 1.00 34.24 O ATOM 160 CB ASP A 183 38.586 64.917 -8.451 1.00 20.31 C ATOM 161 CG ASP A 183 38.245 65.420 -9.854 1.00 12.13 C ATOM 162 OD1 ASP A 183 37.034 65.491 -10.159 1.00 23.45 O1- ATOM 163 OD2 ASP A 183 39.196 65.844 -10.545 1.00 22.45 O ATOM 0 H ASP A 183 37.914 64.633 -6.153 1.00 20.03 H new ATOM 0 HA ASP A 183 36.799 63.658 -8.559 1.00 43.12 H new ATOM 0 HB2 ASP A 183 38.440 65.727 -7.737 1.00 20.31 H new ATOM 0 HB3 ASP A 183 39.642 64.648 -8.416 1.00 20.31 H new ATOM 168 N THR A 184 39.040 61.819 -7.273 1.00 51.30 N ATOM 169 CA THR A 184 39.832 60.611 -7.277 1.00 22.11 C ATOM 170 C THR A 184 39.004 59.380 -6.901 1.00 53.13 C ATOM 171 O THR A 184 39.513 58.266 -7.036 1.00 71.31 O ATOM 172 CB THR A 184 41.035 60.849 -6.340 1.00 3.31 C ATOM 173 OG1 THR A 184 41.940 59.768 -6.369 1.00 25.41 O ATOM 174 CG2 THR A 184 40.630 61.109 -4.877 1.00 51.10 C ATOM 0 H THR A 184 38.921 62.195 -6.332 1.00 51.30 H new ATOM 0 HA THR A 184 40.196 60.393 -8.281 1.00 22.11 H new ATOM 0 HB THR A 184 41.514 61.749 -6.726 1.00 3.31 H new ATOM 0 HG1 THR A 184 41.445 58.929 -6.478 1.00 25.41 H new ATOM 0 HG21 THR A 184 41.524 61.268 -4.275 1.00 51.10 H new ATOM 0 HG22 THR A 184 39.997 61.995 -4.827 1.00 51.10 H new ATOM 0 HG23 THR A 184 40.082 60.249 -4.493 1.00 51.10 H new ATOM 182 N VAL A 185 37.776 59.548 -6.399 1.00 43.51 N ATOM 183 CA VAL A 185 36.945 58.436 -5.932 1.00 73.04 C ATOM 184 C VAL A 185 35.476 58.861 -5.856 1.00 11.42 C ATOM 185 O VAL A 185 34.987 59.294 -4.814 1.00 54.52 O ATOM 186 CB VAL A 185 37.517 57.824 -4.627 1.00 23.54 C ATOM 187 CG1 VAL A 185 37.653 58.786 -3.431 1.00 72.43 C ATOM 188 CG2 VAL A 185 36.752 56.563 -4.200 1.00 23.12 C ATOM 0 H VAL A 185 37.331 60.461 -6.305 1.00 43.51 H new ATOM 0 HA VAL A 185 36.974 57.623 -6.657 1.00 73.04 H new ATOM 0 HB VAL A 185 38.538 57.565 -4.906 1.00 23.54 H new ATOM 0 HG11 VAL A 185 38.063 58.248 -2.576 1.00 72.43 H new ATOM 0 HG12 VAL A 185 38.320 59.606 -3.697 1.00 72.43 H new ATOM 0 HG13 VAL A 185 36.672 59.186 -3.172 1.00 72.43 H new ATOM 0 HG21 VAL A 185 37.186 56.168 -3.282 1.00 23.12 H new ATOM 0 HG22 VAL A 185 35.705 56.813 -4.028 1.00 23.12 H new ATOM 0 HG23 VAL A 185 36.821 55.812 -4.987 1.00 23.12 H new ATOM 198 N GLY A 186 34.755 58.726 -6.970 1.00 64.11 N ATOM 199 CA GLY A 186 33.364 59.171 -7.031 1.00 14.24 C ATOM 200 C GLY A 186 32.535 58.591 -8.175 1.00 62.45 C ATOM 201 O GLY A 186 31.481 59.146 -8.471 1.00 21.23 O ATOM 0 H GLY A 186 35.108 58.316 -7.835 1.00 64.11 H new ATOM 0 HA2 GLY A 186 32.878 58.917 -6.089 1.00 14.24 H new ATOM 0 HA3 GLY A 186 33.352 60.258 -7.112 1.00 14.24 H new ATOM 205 N LEU A 187 32.981 57.518 -8.845 1.00 72.41 N ATOM 206 CA LEU A 187 32.375 57.074 -10.101 1.00 12.03 C ATOM 207 C LEU A 187 32.137 55.564 -10.079 1.00 61.21 C ATOM 208 O LEU A 187 33.089 54.784 -10.054 1.00 12.43 O ATOM 209 CB LEU A 187 33.267 57.506 -11.287 1.00 63.55 C ATOM 210 CG LEU A 187 32.500 57.954 -12.547 1.00 32.34 C ATOM 211 CD1 LEU A 187 31.470 56.924 -13.034 1.00 15.23 C ATOM 212 CD2 LEU A 187 31.826 59.315 -12.338 1.00 11.21 C ATOM 0 H LEU A 187 33.763 56.942 -8.533 1.00 72.41 H new ATOM 0 HA LEU A 187 31.400 57.546 -10.224 1.00 12.03 H new ATOM 0 HB2 LEU A 187 33.909 58.324 -10.960 1.00 63.55 H new ATOM 0 HB3 LEU A 187 33.920 56.675 -11.553 1.00 63.55 H new ATOM 0 HG LEU A 187 33.253 58.044 -13.330 1.00 32.34 H new ATOM 0 HD11 LEU A 187 30.968 57.304 -13.923 1.00 15.23 H new ATOM 0 HD12 LEU A 187 31.976 55.989 -13.275 1.00 15.23 H new ATOM 0 HD13 LEU A 187 30.734 56.746 -12.250 1.00 15.23 H new ATOM 0 HD21 LEU A 187 31.294 59.601 -13.246 1.00 11.21 H new ATOM 0 HD22 LEU A 187 31.121 59.248 -11.510 1.00 11.21 H new ATOM 0 HD23 LEU A 187 32.583 60.065 -12.110 1.00 11.21 H new ATOM 674 N MET A 214 -5.790 -0.408 -8.824 1.00 0.24 N ATOM 675 CA MET A 214 -7.093 -0.840 -9.340 1.00 32.05 C ATOM 676 C MET A 214 -8.090 -1.025 -8.180 1.00 23.33 C ATOM 677 O MET A 214 -8.090 -2.076 -7.550 1.00 53.34 O ATOM 678 CB MET A 214 -7.016 -2.105 -10.238 1.00 13.22 C ATOM 679 CG MET A 214 -6.798 -1.890 -11.736 1.00 41.51 C ATOM 680 SD MET A 214 -6.539 -3.456 -12.624 1.00 21.51 S ATOM 681 CE MET A 214 -8.016 -3.494 -13.673 1.00 63.42 C ATOM 0 HA MET A 214 -7.454 -0.046 -9.993 1.00 32.05 H new ATOM 0 HB2 MET A 214 -6.207 -2.734 -9.866 1.00 13.22 H new ATOM 0 HB3 MET A 214 -7.941 -2.667 -10.109 1.00 13.22 H new ATOM 0 HG2 MET A 214 -7.661 -1.374 -12.157 1.00 41.51 H new ATOM 0 HG3 MET A 214 -5.935 -1.242 -11.887 1.00 41.51 H new ATOM 0 HE1 MET A 214 -8.006 -4.398 -14.282 1.00 63.42 H new ATOM 0 HE2 MET A 214 -8.908 -3.488 -13.046 1.00 63.42 H new ATOM 0 HE3 MET A 214 -8.024 -2.619 -14.322 1.00 63.42 H new ATOM 691 N LEU A 215 -8.946 -0.047 -7.853 1.00 34.21 N ATOM 692 CA LEU A 215 -9.988 -0.228 -6.832 1.00 73.12 C ATOM 693 C LEU A 215 -11.313 0.352 -7.250 1.00 63.53 C ATOM 694 O LEU A 215 -11.426 1.523 -7.610 1.00 4.22 O ATOM 695 CB LEU A 215 -9.564 0.319 -5.467 1.00 11.32 C ATOM 696 CG LEU A 215 -10.599 0.271 -4.322 1.00 5.51 C ATOM 697 CD1 LEU A 215 -9.846 0.308 -2.984 1.00 20.01 C ATOM 698 CD2 LEU A 215 -11.590 1.436 -4.255 1.00 75.40 C ATOM 0 H LEU A 215 -8.937 0.879 -8.281 1.00 34.21 H new ATOM 0 HA LEU A 215 -10.120 -1.305 -6.732 1.00 73.12 H new ATOM 0 HB2 LEU A 215 -8.681 -0.232 -5.144 1.00 11.32 H new ATOM 0 HB3 LEU A 215 -9.260 1.357 -5.601 1.00 11.32 H new ATOM 0 HG LEU A 215 -11.170 -0.637 -4.515 1.00 5.51 H new ATOM 0 HD11 LEU A 215 -10.562 0.275 -2.163 1.00 20.01 H new ATOM 0 HD12 LEU A 215 -9.178 -0.551 -2.918 1.00 20.01 H new ATOM 0 HD13 LEU A 215 -9.263 1.227 -2.920 1.00 20.01 H new ATOM 0 HD21 LEU A 215 -12.265 1.291 -3.412 1.00 75.40 H new ATOM 0 HD22 LEU A 215 -11.044 2.371 -4.127 1.00 75.40 H new ATOM 0 HD23 LEU A 215 -12.167 1.476 -5.179 1.00 75.40 H new ATOM 710 N GLU A 216 -12.321 -0.488 -7.059 1.00 42.34 N ATOM 711 CA GLU A 216 -13.719 -0.170 -7.311 1.00 21.22 C ATOM 712 C GLU A 216 -14.646 -0.481 -6.140 1.00 61.20 C ATOM 713 O GLU A 216 -15.833 -0.164 -6.207 1.00 11.33 O ATOM 714 CB GLU A 216 -14.199 -0.854 -8.607 1.00 25.21 C ATOM 715 CG GLU A 216 -13.642 -0.216 -9.891 1.00 54.02 C ATOM 716 CD GLU A 216 -14.686 0.662 -10.581 1.00 1.13 C ATOM 717 OE1 GLU A 216 -15.458 0.146 -11.412 1.00 44.35 O1- ATOM 718 OE2 GLU A 216 -14.763 1.882 -10.287 1.00 13.22 O ATOM 0 H GLU A 216 -12.184 -1.438 -6.714 1.00 42.34 H new ATOM 0 HA GLU A 216 -13.771 0.912 -7.436 1.00 21.22 H new ATOM 0 HB2 GLU A 216 -13.910 -1.905 -8.580 1.00 25.21 H new ATOM 0 HB3 GLU A 216 -15.288 -0.823 -8.641 1.00 25.21 H new ATOM 0 HG2 GLU A 216 -12.764 0.383 -9.649 1.00 54.02 H new ATOM 0 HG3 GLU A 216 -13.315 -0.999 -10.575 1.00 54.02 H new ATOM 725 N LYS A 217 -14.126 -1.072 -5.064 1.00 71.23 N ATOM 726 CA LYS A 217 -14.822 -1.387 -3.823 1.00 24.12 C ATOM 727 C LYS A 217 -13.828 -1.992 -2.845 1.00 41.53 C ATOM 728 O LYS A 217 -12.737 -2.429 -3.230 1.00 65.12 O ATOM 729 CB LYS A 217 -16.012 -2.348 -4.075 1.00 63.53 C ATOM 730 CG LYS A 217 -17.302 -1.596 -3.732 1.00 33.31 C ATOM 731 CD LYS A 217 -18.605 -2.291 -4.149 1.00 21.23 C ATOM 732 CE LYS A 217 -19.685 -1.243 -4.484 1.00 11.23 C ATOM 733 NZ LYS A 217 -19.956 -0.277 -3.389 1.00 34.23 N1+ ATOM 0 H LYS A 217 -13.148 -1.360 -5.037 1.00 71.23 H new ATOM 0 HA LYS A 217 -15.237 -0.472 -3.400 1.00 24.12 H new ATOM 0 HB2 LYS A 217 -16.025 -2.675 -5.115 1.00 63.53 H new ATOM 0 HB3 LYS A 217 -15.917 -3.243 -3.461 1.00 63.53 H new ATOM 0 HG2 LYS A 217 -17.329 -1.429 -2.655 1.00 33.31 H new ATOM 0 HG3 LYS A 217 -17.267 -0.615 -4.206 1.00 33.31 H new ATOM 0 HD2 LYS A 217 -18.425 -2.928 -5.015 1.00 21.23 H new ATOM 0 HD3 LYS A 217 -18.954 -2.939 -3.345 1.00 21.23 H new ATOM 0 HE2 LYS A 217 -19.377 -0.691 -5.372 1.00 11.23 H new ATOM 0 HE3 LYS A 217 -20.611 -1.760 -4.735 1.00 11.23 H new ATOM 0 HZ1 LYS A 217 -20.760 0.328 -3.651 1.00 34.23 H new ATOM 0 HZ2 LYS A 217 -20.183 -0.796 -2.517 1.00 34.23 H new ATOM 0 HZ3 LYS A 217 -19.115 0.314 -3.232 1.00 34.23 H new ATOM 747 N CYS A 218 -14.214 -2.035 -1.573 1.00 72.34 N ATOM 748 CA CYS A 218 -13.463 -2.704 -0.531 1.00 52.25 C ATOM 749 C CYS A 218 -14.451 -3.044 0.596 1.00 53.24 C ATOM 750 O CYS A 218 -14.638 -2.231 1.499 1.00 3.44 O ATOM 751 CB CYS A 218 -12.306 -1.788 -0.105 1.00 41.44 C ATOM 752 SG CYS A 218 -10.851 -2.808 0.210 1.00 24.22 S ATOM 0 H CYS A 218 -15.072 -1.597 -1.238 1.00 72.34 H new ATOM 0 HA CYS A 218 -13.007 -3.639 -0.856 1.00 52.25 H new ATOM 0 HB2 CYS A 218 -12.094 -1.058 -0.886 1.00 41.44 H new ATOM 0 HB3 CYS A 218 -12.577 -1.228 0.790 1.00 41.44 H new ATOM 0 HG CYS A 218 -11.218 -3.934 0.746 1.00 24.22 H new ATOM 758 N PRO A 219 -15.189 -4.165 0.497 1.00 2.24 N ATOM 759 CA PRO A 219 -16.290 -4.466 1.412 1.00 23.03 C ATOM 760 C PRO A 219 -15.831 -5.094 2.735 1.00 53.55 C ATOM 761 O PRO A 219 -16.610 -5.143 3.680 1.00 51.44 O ATOM 762 CB PRO A 219 -17.185 -5.439 0.638 1.00 13.32 C ATOM 763 CG PRO A 219 -16.187 -6.207 -0.228 1.00 34.20 C ATOM 764 CD PRO A 219 -15.149 -5.142 -0.584 1.00 63.34 C ATOM 0 HA PRO A 219 -16.801 -3.549 1.706 1.00 23.03 H new ATOM 0 HB2 PRO A 219 -17.734 -6.102 1.307 1.00 13.32 H new ATOM 0 HB3 PRO A 219 -17.924 -4.914 0.033 1.00 13.32 H new ATOM 0 HG2 PRO A 219 -15.740 -7.041 0.314 1.00 34.20 H new ATOM 0 HG3 PRO A 219 -16.661 -6.622 -1.118 1.00 34.20 H new ATOM 0 HD2 PRO A 219 -14.156 -5.581 -0.677 1.00 63.34 H new ATOM 0 HD3 PRO A 219 -15.382 -4.675 -1.541 1.00 63.34 H new ATOM 772 N PHE A 220 -14.608 -5.624 2.816 1.00 52.33 N ATOM 773 CA PHE A 220 -14.068 -6.172 4.052 1.00 13.33 C ATOM 774 C PHE A 220 -13.593 -5.031 4.956 1.00 31.11 C ATOM 775 O PHE A 220 -13.101 -4.014 4.450 1.00 61.21 O ATOM 776 CB PHE A 220 -12.904 -7.136 3.820 1.00 12.53 C ATOM 777 CG PHE A 220 -12.186 -6.896 2.531 1.00 53.04 C ATOM 778 CD1 PHE A 220 -12.685 -7.523 1.389 1.00 43.24 C ATOM 779 CD2 PHE A 220 -11.114 -5.994 2.460 1.00 11.32 C ATOM 780 CE1 PHE A 220 -12.049 -7.320 0.155 1.00 24.41 C ATOM 781 CE2 PHE A 220 -10.446 -5.823 1.241 1.00 35.04 C ATOM 782 CZ PHE A 220 -10.912 -6.488 0.095 1.00 24.35 C ATOM 0 H PHE A 220 -13.968 -5.683 2.024 1.00 52.33 H new ATOM 0 HA PHE A 220 -14.873 -6.736 4.523 1.00 13.33 H new ATOM 0 HB2 PHE A 220 -12.197 -7.046 4.644 1.00 12.53 H new ATOM 0 HB3 PHE A 220 -13.280 -8.159 3.833 1.00 12.53 H new ATOM 0 HD1 PHE A 220 -13.555 -8.160 1.454 1.00 43.24 H new ATOM 0 HD2 PHE A 220 -10.808 -5.439 3.334 1.00 11.32 H new ATOM 0 HE1 PHE A 220 -12.426 -7.795 -0.739 1.00 24.41 H new ATOM 0 HE2 PHE A 220 -9.578 -5.184 1.183 1.00 35.04 H new ATOM 0 HZ PHE A 220 -10.393 -6.361 -0.844 1.00 24.35 H new ATOM 792 N PRO A 221 -13.587 -5.247 6.278 1.00 52.42 N ATOM 793 CA PRO A 221 -12.777 -4.447 7.172 1.00 64.02 C ATOM 794 C PRO A 221 -11.303 -4.755 6.878 1.00 52.52 C ATOM 795 O PRO A 221 -10.931 -5.901 6.601 1.00 61.24 O ATOM 796 CB PRO A 221 -13.195 -4.877 8.578 1.00 3.32 C ATOM 797 CG PRO A 221 -13.586 -6.344 8.400 1.00 31.34 C ATOM 798 CD PRO A 221 -14.070 -6.442 6.951 1.00 13.23 C ATOM 0 HA PRO A 221 -12.910 -3.371 7.057 1.00 64.02 H new ATOM 0 HB2 PRO A 221 -12.379 -4.763 9.292 1.00 3.32 H new ATOM 0 HB3 PRO A 221 -14.029 -4.281 8.949 1.00 3.32 H new ATOM 0 HG2 PRO A 221 -12.738 -7.005 8.580 1.00 31.34 H new ATOM 0 HG3 PRO A 221 -14.370 -6.633 9.100 1.00 31.34 H new ATOM 0 HD2 PRO A 221 -13.683 -7.341 6.472 1.00 13.23 H new ATOM 0 HD3 PRO A 221 -15.158 -6.500 6.907 1.00 13.23 H new ATOM 806 N ALA A 222 -10.453 -3.734 6.941 1.00 15.10 N ATOM 807 CA ALA A 222 -9.016 -3.935 6.848 1.00 33.50 C ATOM 808 C ALA A 222 -8.579 -4.791 8.035 1.00 45.31 C ATOM 809 O ALA A 222 -8.971 -4.511 9.172 1.00 5.14 O ATOM 810 CB ALA A 222 -8.298 -2.584 6.820 1.00 54.51 C ATOM 0 H ALA A 222 -10.737 -2.761 7.056 1.00 15.10 H new ATOM 0 HA ALA A 222 -8.755 -4.452 5.925 1.00 33.50 H new ATOM 0 HB1 ALA A 222 -7.222 -2.745 6.750 1.00 54.51 H new ATOM 0 HB2 ALA A 222 -8.636 -2.010 5.957 1.00 54.51 H new ATOM 0 HB3 ALA A 222 -8.524 -2.033 7.733 1.00 54.51 H new ATOM 816 N GLY A 223 -7.789 -5.828 7.756 1.00 72.54 N ATOM 817 CA GLY A 223 -7.147 -6.687 8.745 1.00 54.34 C ATOM 818 C GLY A 223 -7.493 -8.163 8.564 1.00 13.20 C ATOM 819 O GLY A 223 -6.672 -9.017 8.892 1.00 13.51 O ATOM 0 H GLY A 223 -7.572 -6.101 6.798 1.00 72.54 H new ATOM 0 HA2 GLY A 223 -6.066 -6.562 8.681 1.00 54.34 H new ATOM 0 HA3 GLY A 223 -7.446 -6.369 9.744 1.00 54.34 H new ATOM 823 N SER A 224 -8.674 -8.492 8.031 1.00 12.10 N ATOM 824 CA SER A 224 -9.050 -9.881 7.783 1.00 32.34 C ATOM 825 C SER A 224 -8.133 -10.495 6.719 1.00 62.33 C ATOM 826 O SER A 224 -7.726 -9.812 5.781 1.00 52.54 O ATOM 827 CB SER A 224 -10.511 -9.932 7.341 1.00 2.20 C ATOM 828 OG SER A 224 -11.351 -9.260 8.262 1.00 61.34 O ATOM 0 H SER A 224 -9.385 -7.811 7.764 1.00 12.10 H new ATOM 0 HA SER A 224 -8.937 -10.463 8.698 1.00 32.34 H new ATOM 0 HB2 SER A 224 -10.611 -9.477 6.355 1.00 2.20 H new ATOM 0 HB3 SER A 224 -10.829 -10.970 7.247 1.00 2.20 H new ATOM 0 HG SER A 224 -12.280 -9.307 7.953 1.00 61.34 H new ATOM 834 N ASP A 225 -7.863 -11.802 6.784 1.00 61.25 N ATOM 835 CA ASP A 225 -7.053 -12.460 5.748 1.00 53.22 C ATOM 836 C ASP A 225 -7.730 -12.427 4.376 1.00 11.51 C ATOM 837 O ASP A 225 -7.069 -12.374 3.337 1.00 20.21 O ATOM 838 CB ASP A 225 -6.772 -13.914 6.113 1.00 65.42 C ATOM 839 CG ASP A 225 -5.690 -14.455 5.188 1.00 1.12 C ATOM 840 OD1 ASP A 225 -4.598 -13.843 5.120 1.00 54.24 O1- ATOM 841 OD2 ASP A 225 -5.933 -15.460 4.486 1.00 40.32 O ATOM 0 H ASP A 225 -8.186 -12.419 7.529 1.00 61.25 H new ATOM 0 HA ASP A 225 -6.119 -11.901 5.693 1.00 53.22 H new ATOM 0 HB2 ASP A 225 -6.450 -13.986 7.152 1.00 65.42 H new ATOM 0 HB3 ASP A 225 -7.681 -14.509 6.018 1.00 65.42 H new ATOM 846 N LEU A 226 -9.068 -12.391 4.372 1.00 65.13 N ATOM 847 CA LEU A 226 -9.840 -12.225 3.150 1.00 13.44 C ATOM 848 C LEU A 226 -9.487 -10.899 2.479 1.00 72.23 C ATOM 849 O LEU A 226 -9.366 -10.859 1.257 1.00 44.25 O ATOM 850 CB LEU A 226 -11.354 -12.256 3.425 1.00 21.33 C ATOM 851 CG LEU A 226 -11.919 -13.623 3.850 1.00 42.04 C ATOM 852 CD1 LEU A 226 -13.403 -13.453 4.193 1.00 2.14 C ATOM 853 CD2 LEU A 226 -11.774 -14.689 2.755 1.00 31.03 C ATOM 0 H LEU A 226 -9.637 -12.476 5.214 1.00 65.13 H new ATOM 0 HA LEU A 226 -9.588 -13.057 2.493 1.00 13.44 H new ATOM 0 HB2 LEU A 226 -11.579 -11.530 4.206 1.00 21.33 H new ATOM 0 HB3 LEU A 226 -11.876 -11.929 2.526 1.00 21.33 H new ATOM 0 HG LEU A 226 -11.348 -13.966 4.713 1.00 42.04 H new ATOM 0 HD11 LEU A 226 -13.819 -14.414 4.496 1.00 2.14 H new ATOM 0 HD12 LEU A 226 -13.508 -12.738 5.009 1.00 2.14 H new ATOM 0 HD13 LEU A 226 -13.939 -13.086 3.318 1.00 2.14 H new ATOM 0 HD21 LEU A 226 -12.189 -15.633 3.109 1.00 31.03 H new ATOM 0 HD22 LEU A 226 -12.311 -14.369 1.862 1.00 31.03 H new ATOM 0 HD23 LEU A 226 -10.719 -14.823 2.516 1.00 31.03 H new ATOM 865 N ALA A 227 -9.300 -9.830 3.268 1.00 33.13 N ATOM 866 CA ALA A 227 -8.886 -8.533 2.756 1.00 31.51 C ATOM 867 C ALA A 227 -7.549 -8.671 2.030 1.00 61.32 C ATOM 868 O ALA A 227 -7.387 -8.171 0.916 1.00 1.22 O ATOM 869 CB ALA A 227 -8.764 -7.503 3.891 1.00 20.11 C ATOM 0 H ALA A 227 -9.434 -9.850 4.279 1.00 33.13 H new ATOM 0 HA ALA A 227 -9.646 -8.179 2.059 1.00 31.51 H new ATOM 0 HB1 ALA A 227 -8.453 -6.543 3.479 1.00 20.11 H new ATOM 0 HB2 ALA A 227 -9.729 -7.390 4.385 1.00 20.11 H new ATOM 0 HB3 ALA A 227 -8.023 -7.844 4.614 1.00 20.11 H new ATOM 875 N GLN A 228 -6.602 -9.375 2.659 1.00 2.11 N ATOM 876 CA GLN A 228 -5.282 -9.628 2.104 1.00 62.54 C ATOM 877 C GLN A 228 -5.413 -10.341 0.757 1.00 60.13 C ATOM 878 O GLN A 228 -4.923 -9.830 -0.247 1.00 43.54 O ATOM 879 CB GLN A 228 -4.380 -10.384 3.094 1.00 74.33 C ATOM 880 CG GLN A 228 -4.196 -9.605 4.407 1.00 13.33 C ATOM 881 CD GLN A 228 -3.133 -10.249 5.293 1.00 64.54 C ATOM 882 OE1 GLN A 228 -1.950 -10.228 4.974 1.00 5.12 O ATOM 883 NE2 GLN A 228 -3.497 -10.774 6.452 1.00 5.01 N ATOM 0 H GLN A 228 -6.740 -9.788 3.581 1.00 2.11 H new ATOM 0 HA GLN A 228 -4.786 -8.673 1.928 1.00 62.54 H new ATOM 0 HB2 GLN A 228 -4.814 -11.361 3.308 1.00 74.33 H new ATOM 0 HB3 GLN A 228 -3.407 -10.561 2.637 1.00 74.33 H new ATOM 0 HG2 GLN A 228 -3.912 -8.576 4.185 1.00 13.33 H new ATOM 0 HG3 GLN A 228 -5.144 -9.565 4.944 1.00 13.33 H new ATOM 0 HE21 GLN A 228 -4.482 -10.791 6.717 1.00 5.01 H new ATOM 0 HE22 GLN A 228 -2.793 -11.161 7.080 1.00 5.01 H new ATOM 892 N LYS A 229 -6.089 -11.496 0.710 1.00 14.24 N ATOM 893 CA LYS A 229 -6.186 -12.271 -0.531 1.00 61.11 C ATOM 894 C LYS A 229 -6.922 -11.507 -1.632 1.00 50.14 C ATOM 895 O LYS A 229 -6.493 -11.557 -2.778 1.00 20.33 O ATOM 896 CB LYS A 229 -6.844 -13.648 -0.296 1.00 43.15 C ATOM 897 CG LYS A 229 -5.862 -14.822 -0.486 1.00 65.30 C ATOM 898 CD LYS A 229 -5.275 -15.389 0.814 1.00 2.11 C ATOM 899 CE LYS A 229 -4.456 -14.366 1.605 1.00 22.04 C ATOM 900 NZ LYS A 229 -3.873 -14.979 2.813 1.00 4.21 N1+ ATOM 0 H LYS A 229 -6.571 -11.910 1.508 1.00 14.24 H new ATOM 0 HA LYS A 229 -5.163 -12.437 -0.869 1.00 61.11 H new ATOM 0 HB2 LYS A 229 -7.253 -13.682 0.714 1.00 43.15 H new ATOM 0 HB3 LYS A 229 -7.682 -13.767 -0.983 1.00 43.15 H new ATOM 0 HG2 LYS A 229 -6.375 -15.624 -1.016 1.00 65.30 H new ATOM 0 HG3 LYS A 229 -5.042 -14.492 -1.124 1.00 65.30 H new ATOM 0 HD2 LYS A 229 -6.087 -15.757 1.441 1.00 2.11 H new ATOM 0 HD3 LYS A 229 -4.643 -16.245 0.576 1.00 2.11 H new ATOM 0 HE2 LYS A 229 -3.661 -13.966 0.976 1.00 22.04 H new ATOM 0 HE3 LYS A 229 -5.091 -13.527 1.889 1.00 22.04 H new ATOM 0 HZ1 LYS A 229 -3.668 -14.238 3.514 1.00 4.21 H new ATOM 0 HZ2 LYS A 229 -4.547 -15.660 3.217 1.00 4.21 H new ATOM 0 HZ3 LYS A 229 -2.992 -15.471 2.562 1.00 4.21 H new ATOM 914 N TRP A 230 -8.041 -10.848 -1.326 1.00 13.20 N ATOM 915 CA TRP A 230 -8.868 -10.241 -2.363 1.00 72.33 C ATOM 916 C TRP A 230 -8.162 -9.021 -2.961 1.00 31.00 C ATOM 917 O TRP A 230 -8.097 -8.877 -4.180 1.00 23.12 O ATOM 918 CB TRP A 230 -10.243 -9.892 -1.782 1.00 34.15 C ATOM 919 CG TRP A 230 -11.371 -9.764 -2.760 1.00 61.20 C ATOM 920 CD1 TRP A 230 -12.140 -10.782 -3.211 1.00 14.12 C ATOM 921 CD2 TRP A 230 -11.928 -8.559 -3.359 1.00 53.24 C ATOM 922 NE1 TRP A 230 -13.142 -10.285 -4.022 1.00 24.03 N ATOM 923 CE2 TRP A 230 -13.088 -8.910 -4.107 1.00 13.24 C ATOM 924 CE3 TRP A 230 -11.578 -7.197 -3.311 1.00 35.03 C ATOM 925 CZ2 TRP A 230 -13.890 -7.945 -4.735 1.00 2.33 C ATOM 926 CZ3 TRP A 230 -12.394 -6.214 -3.903 1.00 33.44 C ATOM 927 CH2 TRP A 230 -13.546 -6.588 -4.619 1.00 4.35 C ATOM 0 H TRP A 230 -8.391 -10.723 -0.376 1.00 13.20 H new ATOM 0 HA TRP A 230 -9.021 -10.949 -3.177 1.00 72.33 H new ATOM 0 HB2 TRP A 230 -10.509 -10.657 -1.053 1.00 34.15 H new ATOM 0 HB3 TRP A 230 -10.155 -8.951 -1.239 1.00 34.15 H new ATOM 0 HD1 TRP A 230 -11.993 -11.825 -2.973 1.00 14.12 H new ATOM 0 HE1 TRP A 230 -13.835 -10.863 -4.498 1.00 24.03 H new ATOM 0 HE3 TRP A 230 -10.668 -6.900 -2.811 1.00 35.03 H new ATOM 0 HZ2 TRP A 230 -14.761 -8.242 -5.301 1.00 2.33 H new ATOM 0 HZ3 TRP A 230 -12.135 -5.170 -3.807 1.00 33.44 H new ATOM 0 HH2 TRP A 230 -14.165 -5.832 -5.079 1.00 4.35 H new ATOM 938 N HIS A 231 -7.621 -8.129 -2.122 1.00 41.52 N ATOM 939 CA HIS A 231 -6.965 -6.913 -2.601 1.00 44.11 C ATOM 940 C HIS A 231 -5.762 -7.203 -3.503 1.00 62.42 C ATOM 941 O HIS A 231 -5.513 -6.415 -4.414 1.00 2.10 O ATOM 942 CB HIS A 231 -6.673 -5.952 -1.454 1.00 73.30 C ATOM 943 CG HIS A 231 -5.291 -6.087 -0.910 1.00 1.23 C ATOM 944 ND1 HIS A 231 -4.904 -6.797 0.191 1.00 54.43 N ATOM 945 CD2 HIS A 231 -4.186 -5.568 -1.505 1.00 54.44 C ATOM 946 CE1 HIS A 231 -3.565 -6.720 0.264 1.00 44.02 C ATOM 947 NE2 HIS A 231 -3.084 -5.938 -0.722 1.00 72.12 N ATOM 0 H HIS A 231 -7.626 -8.230 -1.107 1.00 41.52 H new ATOM 0 HA HIS A 231 -7.667 -6.394 -3.253 1.00 44.11 H new ATOM 0 HB2 HIS A 231 -6.822 -4.929 -1.799 1.00 73.30 H new ATOM 0 HB3 HIS A 231 -7.390 -6.125 -0.652 1.00 73.30 H new ATOM 0 HD2 HIS A 231 -4.161 -4.981 -2.411 1.00 54.44 H new ATOM 0 HE1 HIS A 231 -2.959 -7.215 1.008 1.00 44.02 H new ATOM 0 HE2 HIS A 231 -2.111 -5.669 -0.869 1.00 72.12 H new ATOM 955 N LEU A 232 -5.083 -8.331 -3.280 1.00 43.21 N ATOM 956 CA LEU A 232 -3.930 -8.815 -4.043 1.00 54.14 C ATOM 957 C LEU A 232 -4.202 -8.903 -5.552 1.00 63.01 C ATOM 958 O LEU A 232 -3.281 -8.735 -6.349 1.00 33.14 O ATOM 959 CB LEU A 232 -3.555 -10.205 -3.500 1.00 63.34 C ATOM 960 CG LEU A 232 -2.198 -10.765 -3.960 1.00 62.14 C ATOM 961 CD1 LEU A 232 -1.039 -10.019 -3.294 1.00 23.25 C ATOM 962 CD2 LEU A 232 -2.121 -12.251 -3.583 1.00 64.32 C ATOM 0 H LEU A 232 -5.336 -8.965 -2.522 1.00 43.21 H new ATOM 0 HA LEU A 232 -3.115 -8.102 -3.920 1.00 54.14 H new ATOM 0 HB2 LEU A 232 -3.557 -10.160 -2.411 1.00 63.34 H new ATOM 0 HB3 LEU A 232 -4.334 -10.909 -3.792 1.00 63.34 H new ATOM 0 HG LEU A 232 -2.116 -10.636 -5.039 1.00 62.14 H new ATOM 0 HD11 LEU A 232 -0.092 -10.436 -3.638 1.00 23.25 H new ATOM 0 HD12 LEU A 232 -1.087 -8.962 -3.558 1.00 23.25 H new ATOM 0 HD13 LEU A 232 -1.111 -10.127 -2.212 1.00 23.25 H new ATOM 0 HD21 LEU A 232 -1.163 -12.659 -3.905 1.00 64.32 H new ATOM 0 HD22 LEU A 232 -2.217 -12.358 -2.502 1.00 64.32 H new ATOM 0 HD23 LEU A 232 -2.929 -12.793 -4.074 1.00 64.32 H new ATOM 974 N ILE A 233 -5.452 -9.191 -5.928 1.00 20.31 N ATOM 975 CA ILE A 233 -5.909 -9.342 -7.310 1.00 12.23 C ATOM 976 C ILE A 233 -6.746 -8.112 -7.708 1.00 33.40 C ATOM 977 O ILE A 233 -6.926 -7.836 -8.887 1.00 73.01 O ATOM 978 CB ILE A 233 -6.710 -10.671 -7.443 1.00 31.24 C ATOM 979 CG1 ILE A 233 -5.901 -11.891 -6.922 1.00 41.21 C ATOM 980 CG2 ILE A 233 -7.147 -10.927 -8.899 1.00 11.11 C ATOM 981 CD1 ILE A 233 -6.703 -13.196 -6.838 1.00 1.50 C ATOM 0 H ILE A 233 -6.201 -9.330 -5.250 1.00 20.31 H new ATOM 0 HA ILE A 233 -5.061 -9.397 -7.993 1.00 12.23 H new ATOM 0 HB ILE A 233 -7.599 -10.555 -6.823 1.00 31.24 H new ATOM 0 HG12 ILE A 233 -5.043 -12.048 -7.576 1.00 41.21 H new ATOM 0 HG13 ILE A 233 -5.509 -11.656 -5.932 1.00 41.21 H new ATOM 0 HG21 ILE A 233 -7.703 -11.863 -8.953 1.00 11.11 H new ATOM 0 HG22 ILE A 233 -7.781 -10.108 -9.238 1.00 11.11 H new ATOM 0 HG23 ILE A 233 -6.266 -10.991 -9.537 1.00 11.11 H new ATOM 0 HD11 ILE A 233 -6.061 -13.994 -6.465 1.00 1.50 H new ATOM 0 HD12 ILE A 233 -7.546 -13.062 -6.160 1.00 1.50 H new ATOM 0 HD13 ILE A 233 -7.072 -13.460 -7.829 1.00 1.50 H new ATOM 993 N LYS A 234 -7.289 -7.372 -6.734 1.00 35.12 N ATOM 994 CA LYS A 234 -8.120 -6.197 -6.971 1.00 65.43 C ATOM 995 C LYS A 234 -7.285 -5.085 -7.603 1.00 71.04 C ATOM 996 O LYS A 234 -7.567 -4.698 -8.731 1.00 11.24 O ATOM 997 CB LYS A 234 -8.740 -5.746 -5.646 1.00 41.01 C ATOM 998 CG LYS A 234 -9.757 -4.606 -5.790 1.00 40.11 C ATOM 999 CD LYS A 234 -9.578 -3.462 -4.778 1.00 52.01 C ATOM 1000 CE LYS A 234 -9.304 -3.919 -3.338 1.00 24.13 C ATOM 1001 NZ LYS A 234 -9.077 -2.774 -2.438 1.00 64.53 N1+ ATOM 0 H LYS A 234 -7.158 -7.581 -5.744 1.00 35.12 H new ATOM 0 HA LYS A 234 -8.924 -6.442 -7.665 1.00 65.43 H new ATOM 0 HB2 LYS A 234 -9.230 -6.599 -5.177 1.00 41.01 H new ATOM 0 HB3 LYS A 234 -7.944 -5.426 -4.974 1.00 41.01 H new ATOM 0 HG2 LYS A 234 -9.686 -4.197 -6.798 1.00 40.11 H new ATOM 0 HG3 LYS A 234 -10.761 -5.016 -5.682 1.00 40.11 H new ATOM 0 HD2 LYS A 234 -8.754 -2.829 -5.107 1.00 52.01 H new ATOM 0 HD3 LYS A 234 -10.476 -2.845 -4.785 1.00 52.01 H new ATOM 0 HE2 LYS A 234 -10.148 -4.506 -2.975 1.00 24.13 H new ATOM 0 HE3 LYS A 234 -8.432 -4.573 -3.323 1.00 24.13 H new ATOM 0 HZ1 LYS A 234 -9.248 -3.066 -1.455 1.00 64.53 H new ATOM 0 HZ2 LYS A 234 -8.095 -2.445 -2.536 1.00 64.53 H new ATOM 0 HZ3 LYS A 234 -9.727 -2.002 -2.688 1.00 64.53 H new ATOM 1015 N GLN A 235 -6.330 -4.543 -6.836 1.00 72.02 N ATOM 1016 CA GLN A 235 -5.314 -3.620 -7.318 1.00 11.35 C ATOM 1017 C GLN A 235 -4.298 -4.492 -8.083 1.00 33.24 C ATOM 1018 O GLN A 235 -4.476 -5.705 -8.216 1.00 30.21 O ATOM 1019 CB GLN A 235 -4.675 -2.891 -6.112 1.00 22.32 C ATOM 1020 CG GLN A 235 -5.646 -1.945 -5.374 1.00 50.13 C ATOM 1021 CD GLN A 235 -5.531 -1.987 -3.851 1.00 24.00 C ATOM 1022 OE1 GLN A 235 -6.453 -2.441 -3.172 1.00 23.03 O ATOM 1023 NE2 GLN A 235 -4.449 -1.507 -3.263 1.00 43.20 N ATOM 0 H GLN A 235 -6.247 -4.744 -5.839 1.00 72.02 H new ATOM 0 HA GLN A 235 -5.712 -2.844 -7.972 1.00 11.35 H new ATOM 0 HB2 GLN A 235 -4.299 -3.633 -5.408 1.00 22.32 H new ATOM 0 HB3 GLN A 235 -3.816 -2.317 -6.459 1.00 22.32 H new ATOM 0 HG2 GLN A 235 -5.467 -0.924 -5.712 1.00 50.13 H new ATOM 0 HG3 GLN A 235 -6.667 -2.200 -5.656 1.00 50.13 H new ATOM 0 HE21 GLN A 235 -3.686 -1.131 -3.827 1.00 43.20 H new ATOM 0 HE22 GLN A 235 -4.377 -1.512 -2.246 1.00 43.20 H new