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 179 GLN : amide:sc=-0.00263 X(o=-0.12,f=-0.11) USER MOD Set 1.2: A 182 GLN : amide:sc= -0.118 K(o=-0.12,f=-2.5!) USER MOD Single : A 184 THR OG1 : rot 180:sc= 0 USER MOD Single : A 214 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 217 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 218 CYS SG : rot 180:sc= 0 USER MOD Single : A 224 SER OG : rot 102:sc= 1.3 USER MOD Single : A 228 GLN : amide:sc= 0 X(o=0,f=-0.0092) USER MOD Single : A 229 LYS NZ :NH3+ -169:sc= -0.0113 (180deg=-0.0917) USER MOD Single : A 231 HIS : no HE2:sc= 0.0934 K(o=0.093,f=-1.7) USER MOD Single : A 234 LYS NZ :NH3+ -175:sc= 1.22 (180deg=1.16) USER MOD Single : A 235 GLN : amide:sc= -1.37 K(o=-1.4,f=-0.0024) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 177 9.137 -9.987 31.159 1.00 42.40 N ATOM 37 CA LEU A 177 9.129 -9.781 29.710 1.00 14.14 C ATOM 38 C LEU A 177 7.667 -9.740 29.252 1.00 25.25 C ATOM 39 O LEU A 177 6.787 -10.001 30.075 1.00 72.32 O ATOM 40 CB LEU A 177 9.939 -10.906 29.029 1.00 62.05 C ATOM 41 CG LEU A 177 10.738 -10.427 27.794 1.00 74.24 C ATOM 42 CD1 LEU A 177 12.184 -10.932 27.876 1.00 32.31 C ATOM 43 CD2 LEU A 177 10.112 -10.896 26.479 1.00 21.13 C ATOM 0 HA LEU A 177 9.603 -8.840 29.430 1.00 14.14 H new ATOM 0 HB2 LEU A 177 10.629 -11.337 29.754 1.00 62.05 H new ATOM 0 HB3 LEU A 177 9.258 -11.701 28.726 1.00 62.05 H new ATOM 0 HG LEU A 177 10.718 -9.337 27.803 1.00 74.24 H new ATOM 0 HD11 LEU A 177 12.739 -10.590 27.002 1.00 32.31 H new ATOM 0 HD12 LEU A 177 12.654 -10.544 28.779 1.00 32.31 H new ATOM 0 HD13 LEU A 177 12.188 -12.022 27.904 1.00 32.31 H new ATOM 0 HD21 LEU A 177 10.709 -10.534 25.642 1.00 21.13 H new ATOM 0 HD22 LEU A 177 10.081 -11.985 26.459 1.00 21.13 H new ATOM 0 HD23 LEU A 177 9.099 -10.503 26.398 1.00 21.13 H new ATOM 55 N ARG A 178 7.395 -9.414 27.986 1.00 24.30 N ATOM 56 CA ARG A 178 6.054 -9.385 27.387 1.00 3.45 C ATOM 57 C ARG A 178 5.091 -8.454 28.135 1.00 25.42 C ATOM 58 O ARG A 178 3.944 -8.821 28.399 1.00 34.30 O ATOM 59 CB ARG A 178 5.503 -10.814 27.185 1.00 73.44 C ATOM 60 CG ARG A 178 6.414 -11.659 26.280 1.00 23.23 C ATOM 61 CD ARG A 178 5.672 -12.826 25.627 1.00 61.32 C ATOM 62 NE ARG A 178 5.568 -14.032 26.466 1.00 43.12 N ATOM 63 CZ ARG A 178 5.256 -15.241 25.985 1.00 4.41 C ATOM 64 NH1 ARG A 178 4.746 -15.357 24.764 1.00 33.23 N1+ ATOM 65 NH2 ARG A 178 5.430 -16.330 26.726 1.00 63.23 N ATOM 0 H ARG A 178 8.127 -9.153 27.325 1.00 24.30 H new ATOM 0 HA ARG A 178 6.147 -8.946 26.394 1.00 3.45 H new ATOM 0 HB2 ARG A 178 5.400 -11.303 28.154 1.00 73.44 H new ATOM 0 HB3 ARG A 178 4.506 -10.760 26.747 1.00 73.44 H new ATOM 0 HG2 ARG A 178 6.840 -11.023 25.504 1.00 23.23 H new ATOM 0 HG3 ARG A 178 7.247 -12.045 26.868 1.00 23.23 H new ATOM 0 HD2 ARG A 178 4.668 -12.497 25.360 1.00 61.32 H new ATOM 0 HD3 ARG A 178 6.179 -13.088 24.698 1.00 61.32 H new ATOM 0 HE ARG A 178 5.743 -13.941 27.467 1.00 43.12 H new ATOM 0 HH11 ARG A 178 4.593 -14.525 24.194 1.00 33.23 H new ATOM 0 HH12 ARG A 178 4.508 -16.278 24.396 1.00 33.23 H new ATOM 0 HH21 ARG A 178 5.805 -16.249 27.671 1.00 63.23 H new ATOM 0 HH22 ARG A 178 5.189 -17.247 26.350 1.00 63.23 H new ATOM 79 N GLN A 179 5.562 -7.235 28.437 1.00 24.00 N ATOM 80 CA GLN A 179 4.812 -6.184 29.133 1.00 3.32 C ATOM 81 C GLN A 179 4.196 -6.734 30.436 1.00 35.51 C ATOM 82 O GLN A 179 4.639 -7.760 30.964 1.00 2.32 O ATOM 83 CB GLN A 179 3.844 -5.511 28.124 1.00 52.52 C ATOM 84 CG GLN A 179 3.313 -4.122 28.539 1.00 55.30 C ATOM 85 CD GLN A 179 3.086 -3.190 27.344 1.00 71.53 C ATOM 86 OE1 GLN A 179 4.044 -2.693 26.752 1.00 14.25 O ATOM 87 NE2 GLN A 179 1.853 -2.898 26.965 1.00 3.14 N ATOM 0 H GLN A 179 6.509 -6.946 28.194 1.00 24.00 H new ATOM 0 HA GLN A 179 5.457 -5.379 29.486 1.00 3.32 H new ATOM 0 HB2 GLN A 179 4.355 -5.414 27.166 1.00 52.52 H new ATOM 0 HB3 GLN A 179 2.993 -6.174 27.966 1.00 52.52 H new ATOM 0 HG2 GLN A 179 2.376 -4.244 29.082 1.00 55.30 H new ATOM 0 HG3 GLN A 179 4.021 -3.658 29.226 1.00 55.30 H new ATOM 0 HE21 GLN A 179 1.058 -3.309 27.455 1.00 3.14 H new ATOM 0 HE22 GLN A 179 1.697 -2.262 26.183 1.00 3.14 H new ATOM 96 N ARG A 180 3.241 -6.034 31.041 1.00 65.05 N ATOM 97 CA ARG A 180 2.493 -6.548 32.183 1.00 64.25 C ATOM 98 C ARG A 180 1.011 -6.398 31.894 1.00 43.03 C ATOM 99 O ARG A 180 0.235 -5.979 32.756 1.00 61.12 O ATOM 100 CB ARG A 180 2.969 -5.885 33.489 1.00 54.40 C ATOM 101 CG ARG A 180 2.925 -6.874 34.665 1.00 40.31 C ATOM 102 CD ARG A 180 4.345 -7.225 35.142 1.00 25.33 C ATOM 103 NE ARG A 180 4.411 -8.572 35.725 1.00 63.12 N ATOM 104 CZ ARG A 180 3.948 -8.946 36.924 1.00 4.44 C ATOM 105 NH1 ARG A 180 3.396 -8.067 37.750 1.00 33.41 N1+ ATOM 106 NH2 ARG A 180 4.022 -10.218 37.292 1.00 74.54 N ATOM 0 H ARG A 180 2.964 -5.095 30.753 1.00 65.05 H new ATOM 0 HA ARG A 180 2.680 -7.611 32.334 1.00 64.25 H new ATOM 0 HB2 ARG A 180 3.986 -5.513 33.361 1.00 54.40 H new ATOM 0 HB3 ARG A 180 2.340 -5.023 33.712 1.00 54.40 H new ATOM 0 HG2 ARG A 180 2.357 -6.441 35.488 1.00 40.31 H new ATOM 0 HG3 ARG A 180 2.404 -7.782 34.362 1.00 40.31 H new ATOM 0 HD2 ARG A 180 5.037 -7.159 34.302 1.00 25.33 H new ATOM 0 HD3 ARG A 180 4.671 -6.493 35.881 1.00 25.33 H new ATOM 0 HE ARG A 180 4.854 -9.295 35.159 1.00 63.12 H new ATOM 0 HH11 ARG A 180 3.319 -7.088 37.475 1.00 33.41 H new ATOM 0 HH12 ARG A 180 3.049 -8.370 38.660 1.00 33.41 H new ATOM 0 HH21 ARG A 180 4.431 -10.908 36.662 1.00 74.54 H new ATOM 0 HH22 ARG A 180 3.670 -10.506 38.205 1.00 74.54 H new ATOM 120 N LEU A 181 0.638 -6.711 30.652 1.00 42.44 N ATOM 121 CA LEU A 181 -0.672 -6.460 30.077 1.00 73.23 C ATOM 122 C LEU A 181 -1.030 -4.966 30.108 1.00 71.21 C ATOM 123 O LEU A 181 -0.166 -4.119 30.350 1.00 74.14 O ATOM 124 CB LEU A 181 -1.716 -7.340 30.780 1.00 33.22 C ATOM 125 CG LEU A 181 -2.764 -7.833 29.772 1.00 33.35 C ATOM 126 CD1 LEU A 181 -2.380 -9.229 29.276 1.00 5.21 C ATOM 127 CD2 LEU A 181 -4.131 -7.791 30.438 1.00 70.12 C ATOM 0 H LEU A 181 1.273 -7.166 29.996 1.00 42.44 H new ATOM 0 HA LEU A 181 -0.659 -6.733 29.022 1.00 73.23 H new ATOM 0 HB2 LEU A 181 -1.226 -8.192 31.251 1.00 33.22 H new ATOM 0 HB3 LEU A 181 -2.203 -6.774 31.574 1.00 33.22 H new ATOM 0 HG LEU A 181 -2.804 -7.190 28.893 1.00 33.35 H new ATOM 0 HD11 LEU A 181 -3.124 -9.578 28.560 1.00 5.21 H new ATOM 0 HD12 LEU A 181 -1.404 -9.188 28.793 1.00 5.21 H new ATOM 0 HD13 LEU A 181 -2.338 -9.917 30.121 1.00 5.21 H new ATOM 0 HD21 LEU A 181 -4.889 -8.138 29.736 1.00 70.12 H new ATOM 0 HD22 LEU A 181 -4.128 -8.436 31.317 1.00 70.12 H new ATOM 0 HD23 LEU A 181 -4.357 -6.768 30.740 1.00 70.12 H new ATOM 139 N GLN A 182 -2.291 -4.634 29.838 1.00 62.31 N ATOM 140 CA GLN A 182 -2.832 -3.282 29.838 1.00 40.10 C ATOM 141 C GLN A 182 -4.328 -3.348 30.164 1.00 63.11 C ATOM 142 O GLN A 182 -5.174 -2.778 29.483 1.00 12.30 O ATOM 143 CB GLN A 182 -2.523 -2.578 28.504 1.00 72.53 C ATOM 144 CG GLN A 182 -2.781 -3.408 27.235 1.00 23.40 C ATOM 145 CD GLN A 182 -1.463 -3.896 26.645 1.00 41.05 C ATOM 146 OE1 GLN A 182 -0.844 -4.849 27.111 1.00 54.13 O ATOM 147 NE2 GLN A 182 -0.931 -3.189 25.667 1.00 22.23 N ATOM 0 H GLN A 182 -2.994 -5.335 29.603 1.00 62.31 H new ATOM 0 HA GLN A 182 -2.356 -2.676 30.609 1.00 40.10 H new ATOM 0 HB2 GLN A 182 -3.120 -1.668 28.448 1.00 72.53 H new ATOM 0 HB3 GLN A 182 -1.477 -2.273 28.510 1.00 72.53 H new ATOM 0 HG2 GLN A 182 -3.418 -4.260 27.473 1.00 23.40 H new ATOM 0 HG3 GLN A 182 -3.315 -2.805 26.500 1.00 23.40 H new ATOM 0 HE21 GLN A 182 -1.440 -2.396 25.276 1.00 22.23 H new ATOM 0 HE22 GLN A 182 -0.011 -3.435 25.302 1.00 22.23 H new ATOM 156 N ASP A 183 -4.668 -4.044 31.246 1.00 20.03 N ATOM 157 CA ASP A 183 -6.052 -4.322 31.649 1.00 43.12 C ATOM 158 C ASP A 183 -6.730 -3.100 32.278 1.00 32.23 C ATOM 159 O ASP A 183 -7.873 -3.151 32.734 1.00 34.24 O ATOM 160 CB ASP A 183 -6.075 -5.514 32.616 1.00 20.31 C ATOM 161 CG ASP A 183 -7.295 -6.421 32.450 1.00 12.13 C ATOM 162 OD1 ASP A 183 -7.949 -6.399 31.378 1.00 23.45 O1- ATOM 163 OD2 ASP A 183 -7.511 -7.229 33.375 1.00 22.45 O ATOM 0 H ASP A 183 -3.977 -4.441 31.883 1.00 20.03 H new ATOM 0 HA ASP A 183 -6.620 -4.568 30.752 1.00 43.12 H new ATOM 0 HB2 ASP A 183 -5.171 -6.106 32.470 1.00 20.31 H new ATOM 0 HB3 ASP A 183 -6.049 -5.140 33.639 1.00 20.31 H new ATOM 168 N THR A 184 -5.992 -1.994 32.335 1.00 51.30 N ATOM 169 CA THR A 184 -6.411 -0.681 32.777 1.00 22.11 C ATOM 170 C THR A 184 -6.880 0.173 31.591 1.00 53.13 C ATOM 171 O THR A 184 -7.620 1.135 31.773 1.00 71.31 O ATOM 172 CB THR A 184 -5.233 -0.086 33.581 1.00 3.31 C ATOM 173 OG1 THR A 184 -5.575 1.092 34.277 1.00 25.41 O ATOM 174 CG2 THR A 184 -3.988 0.184 32.722 1.00 51.10 C ATOM 0 H THR A 184 -5.013 -2.001 32.050 1.00 51.30 H new ATOM 0 HA THR A 184 -7.283 -0.721 33.429 1.00 22.11 H new ATOM 0 HB THR A 184 -4.992 -0.862 34.307 1.00 3.31 H new ATOM 0 HG1 THR A 184 -4.793 1.421 34.767 1.00 25.41 H new ATOM 0 HG21 THR A 184 -3.198 0.601 33.347 1.00 51.10 H new ATOM 0 HG22 THR A 184 -3.644 -0.749 32.277 1.00 51.10 H new ATOM 0 HG23 THR A 184 -4.238 0.892 31.932 1.00 51.10 H new ATOM 182 N VAL A 185 -6.535 -0.205 30.361 1.00 43.51 N ATOM 183 CA VAL A 185 -6.710 0.639 29.164 1.00 73.04 C ATOM 184 C VAL A 185 -8.106 0.419 28.531 1.00 11.42 C ATOM 185 O VAL A 185 -8.296 0.459 27.311 1.00 54.52 O ATOM 186 CB VAL A 185 -5.469 0.495 28.242 1.00 23.54 C ATOM 187 CG1 VAL A 185 -5.389 1.522 27.098 1.00 72.43 C ATOM 188 CG2 VAL A 185 -4.177 0.710 29.062 1.00 23.12 C ATOM 0 H VAL A 185 -6.121 -1.115 30.158 1.00 43.51 H new ATOM 0 HA VAL A 185 -6.732 1.699 29.415 1.00 73.04 H new ATOM 0 HB VAL A 185 -5.568 -0.504 27.818 1.00 23.54 H new ATOM 0 HG11 VAL A 185 -4.490 1.342 26.509 1.00 72.43 H new ATOM 0 HG12 VAL A 185 -6.267 1.424 26.459 1.00 72.43 H new ATOM 0 HG13 VAL A 185 -5.354 2.529 27.515 1.00 72.43 H new ATOM 0 HG21 VAL A 185 -3.310 0.608 28.409 1.00 23.12 H new ATOM 0 HG22 VAL A 185 -4.186 1.708 29.500 1.00 23.12 H new ATOM 0 HG23 VAL A 185 -4.122 -0.034 29.857 1.00 23.12 H new ATOM 198 N GLY A 186 -9.118 0.206 29.378 1.00 64.11 N ATOM 199 CA GLY A 186 -10.510 -0.044 29.025 1.00 14.24 C ATOM 200 C GLY A 186 -11.427 1.003 29.657 1.00 62.45 C ATOM 201 O GLY A 186 -11.109 2.196 29.632 1.00 21.23 O ATOM 0 H GLY A 186 -8.973 0.204 30.388 1.00 64.11 H new ATOM 0 HA2 GLY A 186 -10.624 -0.027 27.941 1.00 14.24 H new ATOM 0 HA3 GLY A 186 -10.802 -1.039 29.360 1.00 14.24 H new ATOM 205 N LEU A 187 -12.513 0.520 30.263 1.00 72.41 N ATOM 206 CA LEU A 187 -13.686 1.164 30.870 1.00 12.03 C ATOM 207 C LEU A 187 -14.675 1.691 29.815 1.00 61.21 C ATOM 208 O LEU A 187 -14.294 1.902 28.660 1.00 12.43 O ATOM 209 CB LEU A 187 -13.303 2.210 31.952 1.00 63.55 C ATOM 210 CG LEU A 187 -13.461 3.715 31.596 1.00 32.34 C ATOM 211 CD1 LEU A 187 -14.658 4.279 32.372 1.00 15.23 C ATOM 212 CD2 LEU A 187 -12.249 4.578 31.959 1.00 11.21 C ATOM 0 H LEU A 187 -12.604 -0.492 30.353 1.00 72.41 H new ATOM 0 HA LEU A 187 -14.227 0.387 31.410 1.00 12.03 H new ATOM 0 HB2 LEU A 187 -13.906 2.011 32.838 1.00 63.55 H new ATOM 0 HB3 LEU A 187 -12.263 2.039 32.229 1.00 63.55 H new ATOM 0 HG LEU A 187 -13.586 3.756 30.514 1.00 32.34 H new ATOM 0 HD11 LEU A 187 -14.782 5.335 32.133 1.00 15.23 H new ATOM 0 HD12 LEU A 187 -15.561 3.735 32.094 1.00 15.23 H new ATOM 0 HD13 LEU A 187 -14.483 4.168 33.442 1.00 15.23 H new ATOM 0 HD21 LEU A 187 -12.442 5.613 31.677 1.00 11.21 H new ATOM 0 HD22 LEU A 187 -12.070 4.521 33.033 1.00 11.21 H new ATOM 0 HD23 LEU A 187 -11.371 4.215 31.425 1.00 11.21 H new ATOM 674 N MET A 214 -8.219 -2.652 -12.814 1.00 0.24 N ATOM 675 CA MET A 214 -7.325 -1.958 -11.906 1.00 32.05 C ATOM 676 C MET A 214 -8.139 -1.316 -10.767 1.00 23.33 C ATOM 677 O MET A 214 -8.634 -0.198 -10.918 1.00 53.34 O ATOM 678 CB MET A 214 -6.431 -0.872 -12.570 1.00 13.22 C ATOM 679 CG MET A 214 -5.936 -1.032 -14.012 1.00 41.51 C ATOM 680 SD MET A 214 -4.905 0.380 -14.506 1.00 21.51 S ATOM 681 CE MET A 214 -4.910 0.161 -16.303 1.00 63.42 C ATOM 0 HA MET A 214 -6.642 -2.721 -11.531 1.00 32.05 H new ATOM 0 HB2 MET A 214 -6.982 0.067 -12.524 1.00 13.22 H new ATOM 0 HB3 MET A 214 -5.549 -0.756 -11.940 1.00 13.22 H new ATOM 0 HG2 MET A 214 -5.363 -1.955 -14.104 1.00 41.51 H new ATOM 0 HG3 MET A 214 -6.789 -1.118 -14.686 1.00 41.51 H new ATOM 0 HE1 MET A 214 -4.318 0.950 -16.767 1.00 63.42 H new ATOM 0 HE2 MET A 214 -4.481 -0.809 -16.552 1.00 63.42 H new ATOM 0 HE3 MET A 214 -5.934 0.210 -16.673 1.00 63.42 H new ATOM 691 N LEU A 215 -8.284 -1.982 -9.616 1.00 34.21 N ATOM 692 CA LEU A 215 -8.894 -1.362 -8.438 1.00 73.12 C ATOM 693 C LEU A 215 -8.375 -2.011 -7.161 1.00 63.53 C ATOM 694 O LEU A 215 -8.284 -3.240 -7.079 1.00 4.22 O ATOM 695 CB LEU A 215 -10.427 -1.403 -8.586 1.00 11.32 C ATOM 696 CG LEU A 215 -11.293 -1.338 -7.311 1.00 5.51 C ATOM 697 CD1 LEU A 215 -12.659 -0.743 -7.654 1.00 20.01 C ATOM 698 CD2 LEU A 215 -11.533 -2.735 -6.721 1.00 75.40 C ATOM 0 H LEU A 215 -7.988 -2.948 -9.477 1.00 34.21 H new ATOM 0 HA LEU A 215 -8.609 -0.313 -8.363 1.00 73.12 H new ATOM 0 HB2 LEU A 215 -10.720 -0.572 -9.228 1.00 11.32 H new ATOM 0 HB3 LEU A 215 -10.684 -2.321 -9.115 1.00 11.32 H new ATOM 0 HG LEU A 215 -10.761 -0.724 -6.584 1.00 5.51 H new ATOM 0 HD11 LEU A 215 -13.272 -0.697 -6.754 1.00 20.01 H new ATOM 0 HD12 LEU A 215 -12.528 0.262 -8.056 1.00 20.01 H new ATOM 0 HD13 LEU A 215 -13.153 -1.369 -8.397 1.00 20.01 H new ATOM 0 HD21 LEU A 215 -12.147 -2.651 -5.824 1.00 75.40 H new ATOM 0 HD22 LEU A 215 -12.046 -3.357 -7.455 1.00 75.40 H new ATOM 0 HD23 LEU A 215 -10.577 -3.191 -6.465 1.00 75.40 H new ATOM 710 N GLU A 216 -8.074 -1.184 -6.159 1.00 42.34 N ATOM 711 CA GLU A 216 -7.631 -1.572 -4.819 1.00 21.22 C ATOM 712 C GLU A 216 -8.127 -0.524 -3.795 1.00 61.20 C ATOM 713 O GLU A 216 -7.318 0.253 -3.269 1.00 11.33 O ATOM 714 CB GLU A 216 -6.084 -1.701 -4.770 1.00 25.21 C ATOM 715 CG GLU A 216 -5.475 -2.984 -5.349 1.00 54.02 C ATOM 716 CD GLU A 216 -3.940 -2.947 -5.348 1.00 1.13 C ATOM 717 OE1 GLU A 216 -3.296 -3.297 -4.326 1.00 44.35 O1- ATOM 718 OE2 GLU A 216 -3.366 -2.611 -6.414 1.00 13.22 O ATOM 0 H GLU A 216 -8.136 -0.172 -6.266 1.00 42.34 H new ATOM 0 HA GLU A 216 -8.053 -2.545 -4.568 1.00 21.22 H new ATOM 0 HB2 GLU A 216 -5.656 -0.852 -5.303 1.00 25.21 H new ATOM 0 HB3 GLU A 216 -5.769 -1.616 -3.730 1.00 25.21 H new ATOM 0 HG2 GLU A 216 -5.817 -3.841 -4.768 1.00 54.02 H new ATOM 0 HG3 GLU A 216 -5.833 -3.126 -6.369 1.00 54.02 H new ATOM 725 N LYS A 217 -9.442 -0.451 -3.493 1.00 71.23 N ATOM 726 CA LYS A 217 -9.934 0.602 -2.588 1.00 24.12 C ATOM 727 C LYS A 217 -11.116 0.230 -1.690 1.00 41.53 C ATOM 728 O LYS A 217 -11.846 1.113 -1.224 1.00 65.12 O ATOM 729 CB LYS A 217 -10.236 1.860 -3.436 1.00 63.53 C ATOM 730 CG LYS A 217 -10.079 3.179 -2.665 1.00 33.31 C ATOM 731 CD LYS A 217 -10.936 4.291 -3.287 1.00 21.23 C ATOM 732 CE LYS A 217 -10.619 5.647 -2.649 1.00 11.23 C ATOM 733 NZ LYS A 217 -11.384 6.734 -3.292 1.00 34.23 N1+ ATOM 0 H LYS A 217 -10.157 -1.085 -3.849 1.00 71.23 H new ATOM 0 HA LYS A 217 -9.139 0.784 -1.865 1.00 24.12 H new ATOM 0 HB2 LYS A 217 -9.571 1.873 -4.299 1.00 63.53 H new ATOM 0 HB3 LYS A 217 -11.254 1.793 -3.819 1.00 63.53 H new ATOM 0 HG2 LYS A 217 -10.369 3.032 -1.625 1.00 33.31 H new ATOM 0 HG3 LYS A 217 -9.032 3.481 -2.665 1.00 33.31 H new ATOM 0 HD2 LYS A 217 -10.754 4.338 -4.361 1.00 21.23 H new ATOM 0 HD3 LYS A 217 -11.993 4.060 -3.153 1.00 21.23 H new ATOM 0 HE2 LYS A 217 -10.853 5.614 -1.585 1.00 11.23 H new ATOM 0 HE3 LYS A 217 -9.552 5.851 -2.734 1.00 11.23 H new ATOM 0 HZ1 LYS A 217 -11.148 7.640 -2.839 1.00 34.23 H new ATOM 0 HZ2 LYS A 217 -11.141 6.779 -4.302 1.00 34.23 H new ATOM 0 HZ3 LYS A 217 -12.402 6.550 -3.189 1.00 34.23 H new ATOM 747 N CYS A 218 -11.297 -1.055 -1.413 1.00 72.34 N ATOM 748 CA CYS A 218 -12.335 -1.600 -0.536 1.00 52.25 C ATOM 749 C CYS A 218 -12.215 -3.142 -0.392 1.00 53.24 C ATOM 750 O CYS A 218 -13.157 -3.859 -0.744 1.00 3.44 O ATOM 751 CB CYS A 218 -13.706 -1.231 -1.136 1.00 41.44 C ATOM 752 SG CYS A 218 -14.949 -0.960 0.154 1.00 24.22 S ATOM 0 H CYS A 218 -10.700 -1.781 -1.809 1.00 72.34 H new ATOM 0 HA CYS A 218 -12.220 -1.176 0.461 1.00 52.25 H new ATOM 0 HB2 CYS A 218 -13.608 -0.330 -1.742 1.00 41.44 H new ATOM 0 HB3 CYS A 218 -14.039 -2.028 -1.801 1.00 41.44 H new ATOM 0 HG CYS A 218 -16.085 -0.650 -0.396 1.00 24.22 H new ATOM 758 N PRO A 219 -11.090 -3.722 0.051 1.00 2.24 N ATOM 759 CA PRO A 219 -10.852 -5.160 -0.090 1.00 23.03 C ATOM 760 C PRO A 219 -11.872 -6.025 0.671 1.00 53.55 C ATOM 761 O PRO A 219 -12.479 -6.921 0.090 1.00 51.44 O ATOM 762 CB PRO A 219 -9.412 -5.377 0.382 1.00 13.32 C ATOM 763 CG PRO A 219 -9.127 -4.178 1.288 1.00 34.20 C ATOM 764 CD PRO A 219 -9.940 -3.064 0.637 1.00 63.34 C ATOM 0 HA PRO A 219 -10.984 -5.480 -1.124 1.00 23.03 H new ATOM 0 HB2 PRO A 219 -9.308 -6.318 0.923 1.00 13.32 H new ATOM 0 HB3 PRO A 219 -8.719 -5.414 -0.459 1.00 13.32 H new ATOM 0 HG2 PRO A 219 -9.443 -4.362 2.315 1.00 34.20 H new ATOM 0 HG3 PRO A 219 -8.064 -3.938 1.320 1.00 34.20 H new ATOM 0 HD2 PRO A 219 -10.245 -2.319 1.372 1.00 63.34 H new ATOM 0 HD3 PRO A 219 -9.356 -2.543 -0.122 1.00 63.34 H new ATOM 772 N PHE A 220 -12.062 -5.756 1.961 1.00 52.33 N ATOM 773 CA PHE A 220 -12.987 -6.388 2.907 1.00 13.33 C ATOM 774 C PHE A 220 -13.045 -5.456 4.134 1.00 31.11 C ATOM 775 O PHE A 220 -12.174 -4.587 4.261 1.00 61.21 O ATOM 776 CB PHE A 220 -12.486 -7.805 3.285 1.00 12.53 C ATOM 777 CG PHE A 220 -13.046 -8.931 2.433 1.00 53.04 C ATOM 778 CD1 PHE A 220 -14.432 -9.196 2.396 1.00 43.24 C ATOM 779 CD2 PHE A 220 -12.169 -9.757 1.705 1.00 11.32 C ATOM 780 CE1 PHE A 220 -14.929 -10.267 1.633 1.00 24.41 C ATOM 781 CE2 PHE A 220 -12.671 -10.836 0.960 1.00 35.04 C ATOM 782 CZ PHE A 220 -14.049 -11.083 0.908 1.00 24.35 C ATOM 0 H PHE A 220 -11.522 -5.020 2.416 1.00 52.33 H new ATOM 0 HA PHE A 220 -13.981 -6.519 2.479 1.00 13.33 H new ATOM 0 HB2 PHE A 220 -11.399 -7.821 3.213 1.00 12.53 H new ATOM 0 HB3 PHE A 220 -12.739 -7.998 4.328 1.00 12.53 H new ATOM 0 HD1 PHE A 220 -15.114 -8.573 2.956 1.00 43.24 H new ATOM 0 HD2 PHE A 220 -11.107 -9.560 1.720 1.00 11.32 H new ATOM 0 HE1 PHE A 220 -15.991 -10.462 1.605 1.00 24.41 H new ATOM 0 HE2 PHE A 220 -11.990 -11.480 0.423 1.00 35.04 H new ATOM 0 HZ PHE A 220 -14.432 -11.898 0.312 1.00 24.35 H new ATOM 792 N PRO A 221 -14.026 -5.598 5.044 1.00 52.42 N ATOM 793 CA PRO A 221 -14.091 -4.787 6.255 1.00 64.02 C ATOM 794 C PRO A 221 -12.883 -5.067 7.154 1.00 52.52 C ATOM 795 O PRO A 221 -12.201 -6.090 6.993 1.00 61.24 O ATOM 796 CB PRO A 221 -15.426 -5.137 6.918 1.00 3.32 C ATOM 797 CG PRO A 221 -15.728 -6.543 6.408 1.00 31.34 C ATOM 798 CD PRO A 221 -15.133 -6.535 5.002 1.00 13.23 C ATOM 0 HA PRO A 221 -14.048 -3.718 6.045 1.00 64.02 H new ATOM 0 HB2 PRO A 221 -15.351 -5.113 8.005 1.00 3.32 H new ATOM 0 HB3 PRO A 221 -16.209 -4.433 6.637 1.00 3.32 H new ATOM 0 HG2 PRO A 221 -15.269 -7.307 7.036 1.00 31.34 H new ATOM 0 HG3 PRO A 221 -16.799 -6.745 6.392 1.00 31.34 H new ATOM 0 HD2 PRO A 221 -14.792 -7.530 4.717 1.00 13.23 H new ATOM 0 HD3 PRO A 221 -15.876 -6.229 4.265 1.00 13.23 H new ATOM 806 N ALA A 222 -12.602 -4.157 8.090 1.00 15.10 N ATOM 807 CA ALA A 222 -11.416 -4.239 8.935 1.00 33.50 C ATOM 808 C ALA A 222 -11.509 -5.469 9.836 1.00 45.31 C ATOM 809 O ALA A 222 -12.530 -5.697 10.489 1.00 5.14 O ATOM 810 CB ALA A 222 -11.242 -2.976 9.784 1.00 54.51 C ATOM 0 H ALA A 222 -13.191 -3.346 8.280 1.00 15.10 H new ATOM 0 HA ALA A 222 -10.544 -4.326 8.287 1.00 33.50 H new ATOM 0 HB1 ALA A 222 -10.349 -3.072 10.401 1.00 54.51 H new ATOM 0 HB2 ALA A 222 -11.140 -2.110 9.131 1.00 54.51 H new ATOM 0 HB3 ALA A 222 -12.114 -2.846 10.426 1.00 54.51 H new ATOM 816 N GLY A 223 -10.442 -6.257 9.871 1.00 72.54 N ATOM 817 CA GLY A 223 -10.303 -7.361 10.808 1.00 54.34 C ATOM 818 C GLY A 223 -10.616 -8.686 10.140 1.00 13.20 C ATOM 819 O GLY A 223 -11.143 -9.591 10.782 1.00 13.51 O ATOM 0 H GLY A 223 -9.644 -6.146 9.245 1.00 72.54 H new ATOM 0 HA2 GLY A 223 -9.288 -7.381 11.204 1.00 54.34 H new ATOM 0 HA3 GLY A 223 -10.972 -7.210 11.655 1.00 54.34 H new ATOM 823 N SER A 224 -10.309 -8.771 8.851 1.00 12.10 N ATOM 824 CA SER A 224 -10.585 -9.888 7.979 1.00 32.34 C ATOM 825 C SER A 224 -9.290 -10.053 7.179 1.00 62.33 C ATOM 826 O SER A 224 -8.968 -9.192 6.357 1.00 52.54 O ATOM 827 CB SER A 224 -11.829 -9.575 7.115 1.00 2.20 C ATOM 828 OG SER A 224 -12.725 -8.642 7.710 1.00 61.34 O ATOM 0 H SER A 224 -9.832 -8.012 8.365 1.00 12.10 H new ATOM 0 HA SER A 224 -10.834 -10.818 8.490 1.00 32.34 H new ATOM 0 HB2 SER A 224 -11.501 -9.185 6.151 1.00 2.20 H new ATOM 0 HB3 SER A 224 -12.365 -10.503 6.918 1.00 2.20 H new ATOM 0 HG SER A 224 -12.598 -7.760 7.302 1.00 61.34 H new ATOM 834 N ASP A 225 -8.485 -11.084 7.449 1.00 61.25 N ATOM 835 CA ASP A 225 -7.151 -11.256 6.833 1.00 53.22 C ATOM 836 C ASP A 225 -7.287 -11.505 5.335 1.00 11.51 C ATOM 837 O ASP A 225 -6.382 -11.216 4.554 1.00 20.21 O ATOM 838 CB ASP A 225 -6.369 -12.421 7.453 1.00 65.42 C ATOM 839 CG ASP A 225 -5.981 -12.173 8.909 1.00 1.12 C ATOM 840 OD1 ASP A 225 -5.347 -11.141 9.235 1.00 54.24 O1- ATOM 841 OD2 ASP A 225 -6.372 -12.999 9.766 1.00 40.32 O ATOM 0 H ASP A 225 -8.733 -11.828 8.101 1.00 61.25 H new ATOM 0 HA ASP A 225 -6.601 -10.334 7.018 1.00 53.22 H new ATOM 0 HB2 ASP A 225 -6.971 -13.328 7.393 1.00 65.42 H new ATOM 0 HB3 ASP A 225 -5.467 -12.598 6.868 1.00 65.42 H new ATOM 846 N LEU A 226 -8.475 -11.951 4.920 1.00 65.13 N ATOM 847 CA LEU A 226 -8.904 -12.098 3.551 1.00 13.44 C ATOM 848 C LEU A 226 -8.732 -10.790 2.787 1.00 72.23 C ATOM 849 O LEU A 226 -8.528 -10.844 1.581 1.00 44.25 O ATOM 850 CB LEU A 226 -10.385 -12.502 3.502 1.00 21.33 C ATOM 851 CG LEU A 226 -10.860 -13.590 4.481 1.00 42.04 C ATOM 852 CD1 LEU A 226 -9.997 -14.851 4.422 1.00 2.14 C ATOM 853 CD2 LEU A 226 -11.069 -13.092 5.917 1.00 31.03 C ATOM 0 H LEU A 226 -9.198 -12.233 5.581 1.00 65.13 H new ATOM 0 HA LEU A 226 -8.290 -12.871 3.089 1.00 13.44 H new ATOM 0 HB2 LEU A 226 -10.983 -11.608 3.678 1.00 21.33 H new ATOM 0 HB3 LEU A 226 -10.607 -12.840 2.490 1.00 21.33 H new ATOM 0 HG LEU A 226 -11.853 -13.869 4.129 1.00 42.04 H new ATOM 0 HD11 LEU A 226 -10.377 -15.585 5.133 1.00 2.14 H new ATOM 0 HD12 LEU A 226 -10.031 -15.268 3.416 1.00 2.14 H new ATOM 0 HD13 LEU A 226 -8.967 -14.599 4.676 1.00 2.14 H new ATOM 0 HD21 LEU A 226 -11.403 -13.919 6.544 1.00 31.03 H new ATOM 0 HD22 LEU A 226 -10.130 -12.699 6.306 1.00 31.03 H new ATOM 0 HD23 LEU A 226 -11.822 -12.304 5.923 1.00 31.03 H new ATOM 865 N ALA A 227 -8.805 -9.636 3.469 1.00 33.13 N ATOM 866 CA ALA A 227 -8.571 -8.315 2.907 1.00 31.51 C ATOM 867 C ALA A 227 -7.188 -8.253 2.254 1.00 61.32 C ATOM 868 O ALA A 227 -7.055 -7.776 1.129 1.00 1.22 O ATOM 869 CB ALA A 227 -8.719 -7.242 4.002 1.00 20.11 C ATOM 0 H ALA A 227 -9.038 -9.606 4.462 1.00 33.13 H new ATOM 0 HA ALA A 227 -9.315 -8.118 2.135 1.00 31.51 H new ATOM 0 HB1 ALA A 227 -8.542 -6.256 3.572 1.00 20.11 H new ATOM 0 HB2 ALA A 227 -9.726 -7.282 4.416 1.00 20.11 H new ATOM 0 HB3 ALA A 227 -7.993 -7.428 4.794 1.00 20.11 H new ATOM 875 N GLN A 228 -6.171 -8.777 2.935 1.00 2.11 N ATOM 876 CA GLN A 228 -4.799 -8.851 2.469 1.00 62.54 C ATOM 877 C GLN A 228 -4.746 -9.712 1.195 1.00 60.13 C ATOM 878 O GLN A 228 -4.278 -9.274 0.141 1.00 43.54 O ATOM 879 CB GLN A 228 -3.966 -9.411 3.644 1.00 74.33 C ATOM 880 CG GLN A 228 -2.620 -8.709 3.832 1.00 13.33 C ATOM 881 CD GLN A 228 -1.556 -9.208 2.860 1.00 64.54 C ATOM 882 OE1 GLN A 228 -1.626 -8.977 1.657 1.00 5.12 O ATOM 883 NE2 GLN A 228 -0.544 -9.907 3.336 1.00 5.01 N ATOM 0 H GLN A 228 -6.292 -9.177 3.865 1.00 2.11 H new ATOM 0 HA GLN A 228 -4.385 -7.883 2.187 1.00 62.54 H new ATOM 0 HB2 GLN A 228 -4.544 -9.321 4.563 1.00 74.33 H new ATOM 0 HB3 GLN A 228 -3.792 -10.474 3.480 1.00 74.33 H new ATOM 0 HG2 GLN A 228 -2.753 -7.635 3.699 1.00 13.33 H new ATOM 0 HG3 GLN A 228 -2.274 -8.863 4.854 1.00 13.33 H new ATOM 0 HE21 GLN A 228 -0.483 -10.101 4.336 1.00 5.01 H new ATOM 0 HE22 GLN A 228 0.178 -10.254 2.705 1.00 5.01 H new ATOM 892 N LYS A 229 -5.296 -10.930 1.261 1.00 14.24 N ATOM 893 CA LYS A 229 -5.421 -11.855 0.129 1.00 61.11 C ATOM 894 C LYS A 229 -6.143 -11.200 -1.053 1.00 50.14 C ATOM 895 O LYS A 229 -5.747 -11.431 -2.192 1.00 20.33 O ATOM 896 CB LYS A 229 -6.160 -13.121 0.623 1.00 43.15 C ATOM 897 CG LYS A 229 -5.651 -14.345 -0.136 1.00 65.30 C ATOM 898 CD LYS A 229 -6.373 -15.659 0.165 1.00 2.11 C ATOM 899 CE LYS A 229 -5.583 -16.853 -0.404 1.00 22.04 C ATOM 900 NZ LYS A 229 -5.205 -16.685 -1.827 1.00 4.21 N1+ ATOM 0 H LYS A 229 -5.677 -11.310 2.128 1.00 14.24 H new ATOM 0 HA LYS A 229 -4.432 -12.129 -0.237 1.00 61.11 H new ATOM 0 HB2 LYS A 229 -6.000 -13.253 1.693 1.00 43.15 H new ATOM 0 HB3 LYS A 229 -7.234 -13.009 0.473 1.00 43.15 H new ATOM 0 HG2 LYS A 229 -5.729 -14.145 -1.205 1.00 65.30 H new ATOM 0 HG3 LYS A 229 -4.592 -14.474 0.088 1.00 65.30 H new ATOM 0 HD2 LYS A 229 -6.494 -15.776 1.242 1.00 2.11 H new ATOM 0 HD3 LYS A 229 -7.373 -15.638 -0.268 1.00 2.11 H new ATOM 0 HE2 LYS A 229 -4.680 -16.997 0.189 1.00 22.04 H new ATOM 0 HE3 LYS A 229 -6.181 -17.758 -0.299 1.00 22.04 H new ATOM 0 HZ1 LYS A 229 -4.845 -17.587 -2.199 1.00 4.21 H new ATOM 0 HZ2 LYS A 229 -6.039 -16.392 -2.375 1.00 4.21 H new ATOM 0 HZ3 LYS A 229 -4.465 -15.958 -1.906 1.00 4.21 H new ATOM 914 N TRP A 230 -7.157 -10.371 -0.796 1.00 13.20 N ATOM 915 CA TRP A 230 -8.041 -9.780 -1.791 1.00 72.33 C ATOM 916 C TRP A 230 -7.271 -8.857 -2.727 1.00 31.00 C ATOM 917 O TRP A 230 -7.634 -8.748 -3.887 1.00 23.12 O ATOM 918 CB TRP A 230 -9.187 -9.013 -1.103 1.00 34.15 C ATOM 919 CG TRP A 230 -10.383 -8.703 -1.948 1.00 61.20 C ATOM 920 CD1 TRP A 230 -11.532 -9.415 -2.008 1.00 14.12 C ATOM 921 CD2 TRP A 230 -10.547 -7.613 -2.893 1.00 53.24 C ATOM 922 NE1 TRP A 230 -12.389 -8.849 -2.932 1.00 24.03 N ATOM 923 CE2 TRP A 230 -11.811 -7.753 -3.534 1.00 13.24 C ATOM 924 CE3 TRP A 230 -9.719 -6.547 -3.296 1.00 35.03 C ATOM 925 CZ2 TRP A 230 -12.218 -6.900 -4.568 1.00 2.33 C ATOM 926 CZ3 TRP A 230 -10.138 -5.660 -4.308 1.00 33.44 C ATOM 927 CH2 TRP A 230 -11.368 -5.858 -4.963 1.00 4.35 C ATOM 0 H TRP A 230 -7.391 -10.084 0.154 1.00 13.20 H new ATOM 0 HA TRP A 230 -8.468 -10.587 -2.387 1.00 72.33 H new ATOM 0 HB2 TRP A 230 -9.518 -9.594 -0.242 1.00 34.15 H new ATOM 0 HB3 TRP A 230 -8.788 -8.074 -0.719 1.00 34.15 H new ATOM 0 HD1 TRP A 230 -11.747 -10.295 -1.421 1.00 14.12 H new ATOM 0 HE1 TRP A 230 -13.325 -9.196 -3.141 1.00 24.03 H new ATOM 0 HE3 TRP A 230 -8.756 -6.408 -2.826 1.00 35.03 H new ATOM 0 HZ2 TRP A 230 -13.172 -7.043 -5.053 1.00 2.33 H new ATOM 0 HZ3 TRP A 230 -9.512 -4.824 -4.582 1.00 33.44 H new ATOM 0 HH2 TRP A 230 -11.658 -5.205 -5.773 1.00 4.35 H new ATOM 938 N HIS A 231 -6.195 -8.201 -2.288 1.00 41.52 N ATOM 939 CA HIS A 231 -5.417 -7.343 -3.185 1.00 44.11 C ATOM 940 C HIS A 231 -4.822 -8.114 -4.366 1.00 62.42 C ATOM 941 O HIS A 231 -4.518 -7.499 -5.389 1.00 2.10 O ATOM 942 CB HIS A 231 -4.293 -6.653 -2.419 1.00 73.30 C ATOM 943 CG HIS A 231 -4.731 -5.459 -1.627 1.00 1.23 C ATOM 944 ND1 HIS A 231 -4.117 -4.230 -1.638 1.00 54.43 N ATOM 945 CD2 HIS A 231 -5.786 -5.395 -0.764 1.00 54.44 C ATOM 946 CE1 HIS A 231 -4.755 -3.449 -0.758 1.00 44.02 C ATOM 947 NE2 HIS A 231 -5.815 -4.100 -0.246 1.00 72.12 N ATOM 0 H HIS A 231 -5.846 -8.245 -1.331 1.00 41.52 H new ATOM 0 HA HIS A 231 -6.109 -6.602 -3.584 1.00 44.11 H new ATOM 0 HB2 HIS A 231 -3.833 -7.374 -1.743 1.00 73.30 H new ATOM 0 HB3 HIS A 231 -3.524 -6.343 -3.126 1.00 73.30 H new ATOM 0 HD1 HIS A 231 -3.319 -3.961 -2.213 1.00 54.43 H new ATOM 0 HD2 HIS A 231 -6.470 -6.196 -0.527 1.00 54.44 H new ATOM 0 HE1 HIS A 231 -4.462 -2.443 -0.497 1.00 44.02 H new ATOM 955 N LEU A 232 -4.698 -9.441 -4.258 1.00 43.21 N ATOM 956 CA LEU A 232 -4.259 -10.293 -5.361 1.00 54.14 C ATOM 957 C LEU A 232 -5.216 -10.187 -6.552 1.00 63.01 C ATOM 958 O LEU A 232 -4.790 -10.295 -7.698 1.00 33.14 O ATOM 959 CB LEU A 232 -4.151 -11.727 -4.834 1.00 63.34 C ATOM 960 CG LEU A 232 -3.465 -12.722 -5.789 1.00 62.14 C ATOM 961 CD1 LEU A 232 -2.740 -13.776 -4.946 1.00 23.25 C ATOM 962 CD2 LEU A 232 -4.461 -13.466 -6.683 1.00 64.32 C ATOM 0 H LEU A 232 -4.901 -9.953 -3.399 1.00 43.21 H new ATOM 0 HA LEU A 232 -3.285 -9.969 -5.727 1.00 54.14 H new ATOM 0 HB2 LEU A 232 -3.601 -11.712 -3.893 1.00 63.34 H new ATOM 0 HB3 LEU A 232 -5.153 -12.093 -4.611 1.00 63.34 H new ATOM 0 HG LEU A 232 -2.790 -12.150 -6.425 1.00 62.14 H new ATOM 0 HD11 LEU A 232 -2.247 -14.492 -5.604 1.00 23.25 H new ATOM 0 HD12 LEU A 232 -1.996 -13.289 -4.316 1.00 23.25 H new ATOM 0 HD13 LEU A 232 -3.461 -14.298 -4.317 1.00 23.25 H new ATOM 0 HD21 LEU A 232 -3.922 -14.153 -7.335 1.00 64.32 H new ATOM 0 HD22 LEU A 232 -5.159 -14.027 -6.062 1.00 64.32 H new ATOM 0 HD23 LEU A 232 -5.012 -12.748 -7.290 1.00 64.32 H new ATOM 974 N ILE A 233 -6.493 -9.902 -6.289 1.00 20.31 N ATOM 975 CA ILE A 233 -7.596 -9.757 -7.237 1.00 12.23 C ATOM 976 C ILE A 233 -7.431 -8.471 -8.075 1.00 33.40 C ATOM 977 O ILE A 233 -8.276 -8.155 -8.912 1.00 73.01 O ATOM 978 CB ILE A 233 -8.936 -9.829 -6.439 1.00 31.24 C ATOM 979 CG1 ILE A 233 -8.961 -11.096 -5.534 1.00 41.21 C ATOM 980 CG2 ILE A 233 -10.181 -9.819 -7.334 1.00 11.11 C ATOM 981 CD1 ILE A 233 -10.195 -11.243 -4.649 1.00 1.50 C ATOM 0 H ILE A 233 -6.806 -9.755 -5.329 1.00 20.31 H new ATOM 0 HA ILE A 233 -7.600 -10.568 -7.965 1.00 12.23 H new ATOM 0 HB ILE A 233 -8.972 -8.926 -5.830 1.00 31.24 H new ATOM 0 HG12 ILE A 233 -8.884 -11.978 -6.170 1.00 41.21 H new ATOM 0 HG13 ILE A 233 -8.077 -11.084 -4.897 1.00 41.21 H new ATOM 0 HG21 ILE A 233 -11.076 -9.871 -6.713 1.00 11.11 H new ATOM 0 HG22 ILE A 233 -10.200 -8.901 -7.921 1.00 11.11 H new ATOM 0 HG23 ILE A 233 -10.154 -10.678 -8.005 1.00 11.11 H new ATOM 0 HD11 ILE A 233 -10.113 -12.156 -4.060 1.00 1.50 H new ATOM 0 HD12 ILE A 233 -10.268 -10.385 -3.980 1.00 1.50 H new ATOM 0 HD13 ILE A 233 -11.087 -11.293 -5.274 1.00 1.50 H new ATOM 993 N LYS A 234 -6.349 -7.702 -7.889 1.00 35.12 N ATOM 994 CA LYS A 234 -6.053 -6.545 -8.731 1.00 65.43 C ATOM 995 C LYS A 234 -5.894 -6.939 -10.204 1.00 71.04 C ATOM 996 O LYS A 234 -5.841 -8.125 -10.535 1.00 11.24 O ATOM 997 CB LYS A 234 -4.831 -5.791 -8.204 1.00 41.01 C ATOM 998 CG LYS A 234 -3.479 -6.492 -8.437 1.00 40.11 C ATOM 999 CD LYS A 234 -2.359 -5.555 -7.981 1.00 52.01 C ATOM 1000 CE LYS A 234 -2.126 -4.421 -8.993 1.00 24.13 C ATOM 1001 NZ LYS A 234 -1.474 -3.252 -8.373 1.00 64.53 N1+ ATOM 0 H LYS A 234 -5.661 -7.867 -7.154 1.00 35.12 H new ATOM 0 HA LYS A 234 -6.906 -5.868 -8.682 1.00 65.43 H new ATOM 0 HB2 LYS A 234 -4.799 -4.808 -8.675 1.00 41.01 H new ATOM 0 HB3 LYS A 234 -4.958 -5.628 -7.134 1.00 41.01 H new ATOM 0 HG2 LYS A 234 -3.438 -7.429 -7.882 1.00 40.11 H new ATOM 0 HG3 LYS A 234 -3.358 -6.741 -9.491 1.00 40.11 H new ATOM 0 HD2 LYS A 234 -2.611 -5.131 -7.009 1.00 52.01 H new ATOM 0 HD3 LYS A 234 -1.438 -6.123 -7.851 1.00 52.01 H new ATOM 0 HE2 LYS A 234 -1.509 -4.788 -9.813 1.00 24.13 H new ATOM 0 HE3 LYS A 234 -3.080 -4.118 -9.424 1.00 24.13 H new ATOM 0 HZ1 LYS A 234 -1.412 -2.480 -9.067 1.00 64.53 H new ATOM 0 HZ2 LYS A 234 -2.032 -2.937 -7.554 1.00 64.53 H new ATOM 0 HZ3 LYS A 234 -0.517 -3.514 -8.060 1.00 64.53 H new ATOM 1015 N GLN A 235 -5.729 -5.923 -11.056 1.00 72.02 N ATOM 1016 CA GLN A 235 -5.432 -6.032 -12.478 1.00 11.35 C ATOM 1017 C GLN A 235 -4.328 -7.091 -12.692 1.00 33.24 C ATOM 1018 O GLN A 235 -3.178 -6.843 -12.330 1.00 30.21 O ATOM 1019 CB GLN A 235 -5.051 -4.662 -13.084 1.00 22.32 C ATOM 1020 CG GLN A 235 -4.053 -3.854 -12.208 1.00 50.13 C ATOM 1021 CD GLN A 235 -2.986 -3.074 -12.982 1.00 24.00 C ATOM 1022 OE1 GLN A 235 -2.033 -3.632 -13.517 1.00 23.03 O ATOM 1023 NE2 GLN A 235 -3.055 -1.753 -12.989 1.00 43.20 N ATOM 0 H GLN A 235 -5.804 -4.953 -10.751 1.00 72.02 H new ATOM 0 HA GLN A 235 -6.328 -6.358 -13.005 1.00 11.35 H new ATOM 0 HB2 GLN A 235 -4.613 -4.819 -14.070 1.00 22.32 H new ATOM 0 HB3 GLN A 235 -5.956 -4.072 -13.228 1.00 22.32 H new ATOM 0 HG2 GLN A 235 -4.619 -3.153 -11.595 1.00 50.13 H new ATOM 0 HG3 GLN A 235 -3.553 -4.542 -11.526 1.00 50.13 H new ATOM 0 HE21 GLN A 235 -3.844 -1.281 -12.547 1.00 43.20 H new ATOM 0 HE22 GLN A 235 -2.320 -1.206 -13.437 1.00 43.20 H new