USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 249 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 49:sc= 0.0375 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 90:sc= 1.25 USER MOD Single : A 22 LYS NZ :NH3+ 169:sc= -0.0201 (180deg=-0.169) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 3 3.788 -4.355 -4.143 1.00 32.51 N ATOM 38 CA ILE A 3 3.481 -4.291 -5.560 1.00 3.10 C ATOM 39 C ILE A 3 2.075 -4.802 -5.802 1.00 43.55 C ATOM 40 O ILE A 3 1.350 -4.282 -6.644 1.00 71.14 O ATOM 41 CB ILE A 3 4.508 -5.089 -6.457 1.00 73.21 C ATOM 42 CG1 ILE A 3 5.957 -4.578 -6.312 1.00 44.14 C ATOM 43 CG2 ILE A 3 4.110 -5.053 -7.922 1.00 51.51 C ATOM 44 CD1 ILE A 3 6.628 -4.921 -5.002 1.00 5.55 C ATOM 0 HA ILE A 3 3.559 -3.244 -5.854 1.00 3.10 H new ATOM 0 HB ILE A 3 4.476 -6.117 -6.095 1.00 73.21 H new ATOM 0 HG12 ILE A 3 6.554 -4.988 -7.127 1.00 44.14 H new ATOM 0 HG13 ILE A 3 5.958 -3.494 -6.430 1.00 44.14 H new ATOM 0 HG21 ILE A 3 4.838 -5.611 -8.511 1.00 51.51 H new ATOM 0 HG22 ILE A 3 3.124 -5.503 -8.042 1.00 51.51 H new ATOM 0 HG23 ILE A 3 4.082 -4.019 -8.266 1.00 51.51 H new ATOM 0 HD11 ILE A 3 7.641 -4.519 -4.996 1.00 5.55 H new ATOM 0 HD12 ILE A 3 6.061 -4.488 -4.178 1.00 5.55 H new ATOM 0 HD13 ILE A 3 6.667 -6.004 -4.886 1.00 5.55 H new ATOM 56 N ASN A 4 1.668 -5.783 -5.026 1.00 72.42 N ATOM 57 CA ASN A 4 0.335 -6.332 -5.174 1.00 53.23 C ATOM 58 C ASN A 4 -0.727 -5.335 -4.722 1.00 44.14 C ATOM 59 O ASN A 4 -1.780 -5.236 -5.340 1.00 12.30 O ATOM 60 CB ASN A 4 0.155 -7.684 -4.485 1.00 34.22 C ATOM 61 CG ASN A 4 -1.258 -8.204 -4.677 1.00 34.04 C ATOM 62 OD1 ASN A 4 -2.148 -7.961 -3.860 1.00 11.22 O ATOM 63 ND2 ASN A 4 -1.492 -8.877 -5.761 1.00 3.33 N ATOM 0 H ASN A 4 2.232 -6.214 -4.294 1.00 72.42 H new ATOM 0 HA ASN A 4 0.202 -6.517 -6.240 1.00 53.23 H new ATOM 0 HB2 ASN A 4 0.869 -8.401 -4.890 1.00 34.22 H new ATOM 0 HB3 ASN A 4 0.370 -7.586 -3.421 1.00 34.22 H new ATOM 0 HD21 ASN A 4 -2.433 -9.220 -5.955 1.00 3.33 H new ATOM 0 HD22 ASN A 4 -0.735 -9.063 -6.419 1.00 3.33 H new ATOM 70 N THR A 5 -0.452 -4.581 -3.665 1.00 41.33 N ATOM 71 CA THR A 5 -1.368 -3.527 -3.256 1.00 15.42 C ATOM 72 C THR A 5 -1.454 -2.444 -4.337 1.00 74.12 C ATOM 73 O THR A 5 -2.472 -1.758 -4.473 1.00 23.31 O ATOM 74 CB THR A 5 -1.027 -2.907 -1.871 1.00 52.44 C ATOM 75 OG1 THR A 5 0.330 -2.461 -1.817 1.00 55.24 O ATOM 76 CG2 THR A 5 -1.272 -3.897 -0.750 1.00 1.41 C ATOM 0 H THR A 5 0.382 -4.677 -3.086 1.00 41.33 H new ATOM 0 HA THR A 5 -2.345 -3.996 -3.138 1.00 15.42 H new ATOM 0 HB THR A 5 -1.686 -2.049 -1.740 1.00 52.44 H new ATOM 0 HG1 THR A 5 0.513 -2.075 -0.935 1.00 55.24 H new ATOM 0 HG21 THR A 5 -1.024 -3.434 0.205 1.00 1.41 H new ATOM 0 HG22 THR A 5 -2.321 -4.193 -0.749 1.00 1.41 H new ATOM 0 HG23 THR A 5 -0.647 -4.777 -0.899 1.00 1.41 H new ATOM 84 N ILE A 6 -0.394 -2.326 -5.132 1.00 35.53 N ATOM 85 CA ILE A 6 -0.388 -1.416 -6.261 1.00 21.22 C ATOM 86 C ILE A 6 -1.195 -2.021 -7.404 1.00 0.01 C ATOM 87 O ILE A 6 -1.822 -1.308 -8.192 1.00 61.32 O ATOM 88 CB ILE A 6 1.061 -1.055 -6.722 1.00 4.40 C ATOM 89 CG1 ILE A 6 1.842 -0.454 -5.551 1.00 22.40 C ATOM 90 CG2 ILE A 6 1.058 -0.088 -7.910 1.00 74.41 C ATOM 91 CD1 ILE A 6 1.115 0.675 -4.854 1.00 13.33 C ATOM 0 H ILE A 6 0.471 -2.853 -5.010 1.00 35.53 H new ATOM 0 HA ILE A 6 -0.852 -0.481 -5.947 1.00 21.22 H new ATOM 0 HB ILE A 6 1.546 -1.974 -7.052 1.00 4.40 H new ATOM 0 HG12 ILE A 6 2.056 -1.240 -4.826 1.00 22.40 H new ATOM 0 HG13 ILE A 6 2.802 -0.087 -5.915 1.00 22.40 H new ATOM 0 HG21 ILE A 6 2.085 0.137 -8.199 1.00 74.41 H new ATOM 0 HG22 ILE A 6 0.537 -0.546 -8.751 1.00 74.41 H new ATOM 0 HG23 ILE A 6 0.550 0.834 -7.627 1.00 74.41 H new ATOM 0 HD11 ILE A 6 1.728 1.052 -4.035 1.00 13.33 H new ATOM 0 HD12 ILE A 6 0.925 1.479 -5.565 1.00 13.33 H new ATOM 0 HD13 ILE A 6 0.168 0.309 -4.459 1.00 13.33 H new ATOM 103 N LYS A 7 -1.253 -3.347 -7.456 1.00 73.51 N ATOM 104 CA LYS A 7 -2.046 -4.001 -8.462 1.00 13.31 C ATOM 105 C LYS A 7 -3.504 -3.896 -8.088 1.00 53.25 C ATOM 106 O LYS A 7 -4.367 -3.978 -8.935 1.00 11.11 O ATOM 107 CB LYS A 7 -1.631 -5.467 -8.682 1.00 21.32 C ATOM 108 CG LYS A 7 -0.175 -5.650 -9.105 1.00 4.31 C ATOM 109 CD LYS A 7 0.166 -4.807 -10.327 1.00 22.43 C ATOM 110 CE LYS A 7 1.624 -4.957 -10.717 1.00 34.01 C ATOM 111 NZ LYS A 7 2.015 -4.013 -11.782 1.00 63.11 N ATOM 0 H LYS A 7 -0.763 -3.974 -6.817 1.00 73.51 H new ATOM 0 HA LYS A 7 -1.874 -3.495 -9.412 1.00 13.31 H new ATOM 0 HB2 LYS A 7 -1.802 -6.023 -7.760 1.00 21.32 H new ATOM 0 HB3 LYS A 7 -2.276 -5.905 -9.443 1.00 21.32 H new ATOM 0 HG2 LYS A 7 0.481 -5.376 -8.279 1.00 4.31 H new ATOM 0 HG3 LYS A 7 0.011 -6.701 -9.325 1.00 4.31 H new ATOM 0 HD2 LYS A 7 -0.468 -5.103 -11.163 1.00 22.43 H new ATOM 0 HD3 LYS A 7 -0.050 -3.759 -10.119 1.00 22.43 H new ATOM 0 HE2 LYS A 7 2.252 -4.794 -9.841 1.00 34.01 H new ATOM 0 HE3 LYS A 7 1.805 -5.978 -11.054 1.00 34.01 H new ATOM 0 HZ1 LYS A 7 3.019 -4.151 -12.017 1.00 63.11 H new ATOM 0 HZ2 LYS A 7 1.435 -4.184 -12.628 1.00 63.11 H new ATOM 0 HZ3 LYS A 7 1.867 -3.038 -11.453 1.00 63.11 H new ATOM 125 N SER A 8 -3.769 -3.631 -6.814 1.00 53.22 N ATOM 126 CA SER A 8 -5.131 -3.454 -6.358 1.00 52.14 C ATOM 127 C SER A 8 -5.641 -2.132 -6.909 1.00 1.01 C ATOM 128 O SER A 8 -6.826 -1.966 -7.211 1.00 60.20 O ATOM 129 CB SER A 8 -5.174 -3.428 -4.841 1.00 3.52 C ATOM 130 OG SER A 8 -4.491 -4.543 -4.282 1.00 33.14 O ATOM 0 H SER A 8 -3.060 -3.536 -6.087 1.00 53.22 H new ATOM 0 HA SER A 8 -5.754 -4.278 -6.705 1.00 52.14 H new ATOM 0 HB2 SER A 8 -4.723 -2.504 -4.479 1.00 3.52 H new ATOM 0 HB3 SER A 8 -6.211 -3.429 -4.505 1.00 3.52 H new ATOM 0 HG SER A 8 -3.610 -4.631 -4.702 1.00 33.14 H new ATOM 136 N LEU A 9 -4.721 -1.205 -7.075 1.00 53.21 N ATOM 137 CA LEU A 9 -5.031 0.076 -7.620 1.00 42.55 C ATOM 138 C LEU A 9 -5.373 -0.094 -9.080 1.00 42.33 C ATOM 139 O LEU A 9 -6.486 0.170 -9.480 1.00 22.10 O ATOM 140 CB LEU A 9 -3.850 1.038 -7.449 1.00 62.21 C ATOM 141 CG LEU A 9 -3.353 1.234 -6.015 1.00 3.14 C ATOM 142 CD1 LEU A 9 -2.183 2.194 -5.980 1.00 24.11 C ATOM 143 CD2 LEU A 9 -4.476 1.729 -5.128 1.00 11.54 C ATOM 0 H LEU A 9 -3.738 -1.331 -6.832 1.00 53.21 H new ATOM 0 HA LEU A 9 -5.882 0.504 -7.090 1.00 42.55 H new ATOM 0 HB2 LEU A 9 -3.020 0.675 -8.055 1.00 62.21 H new ATOM 0 HB3 LEU A 9 -4.137 2.010 -7.850 1.00 62.21 H new ATOM 0 HG LEU A 9 -3.013 0.270 -5.635 1.00 3.14 H new ATOM 0 HD11 LEU A 9 -1.845 2.319 -4.951 1.00 24.11 H new ATOM 0 HD12 LEU A 9 -1.367 1.796 -6.584 1.00 24.11 H new ATOM 0 HD13 LEU A 9 -2.493 3.160 -6.380 1.00 24.11 H new ATOM 0 HD21 LEU A 9 -4.105 1.863 -4.112 1.00 11.54 H new ATOM 0 HD22 LEU A 9 -4.847 2.681 -5.507 1.00 11.54 H new ATOM 0 HD23 LEU A 9 -5.286 1.000 -5.125 1.00 11.54 H new ATOM 155 N ARG A 10 -4.441 -0.633 -9.837 1.00 43.51 N ATOM 156 CA ARG A 10 -4.619 -0.811 -11.279 1.00 45.40 C ATOM 157 C ARG A 10 -5.814 -1.744 -11.582 1.00 31.22 C ATOM 158 O ARG A 10 -6.814 -1.308 -12.152 1.00 34.43 O ATOM 159 CB ARG A 10 -3.309 -1.345 -11.921 1.00 41.01 C ATOM 160 CG ARG A 10 -3.169 -1.114 -13.443 1.00 24.50 C ATOM 161 CD ARG A 10 -4.119 -1.912 -14.289 1.00 72.23 C ATOM 162 NE ARG A 10 -4.021 -1.471 -15.669 1.00 13.33 N ATOM 163 CZ ARG A 10 -4.421 -2.140 -16.736 1.00 31.21 C ATOM 164 NH1 ARG A 10 -4.877 -3.387 -16.635 1.00 72.34 N ATOM 165 NH2 ARG A 10 -4.333 -1.570 -17.907 1.00 4.32 N ATOM 0 H ARG A 10 -3.542 -0.961 -9.483 1.00 43.51 H new ATOM 0 HA ARG A 10 -4.845 0.160 -11.721 1.00 45.40 H new ATOM 0 HB2 ARG A 10 -2.462 -0.875 -11.421 1.00 41.01 H new ATOM 0 HB3 ARG A 10 -3.240 -2.415 -11.726 1.00 41.01 H new ATOM 0 HG2 ARG A 10 -3.320 -0.055 -13.651 1.00 24.50 H new ATOM 0 HG3 ARG A 10 -2.149 -1.355 -13.741 1.00 24.50 H new ATOM 0 HD2 ARG A 10 -3.884 -2.974 -14.217 1.00 72.23 H new ATOM 0 HD3 ARG A 10 -5.139 -1.787 -13.927 1.00 72.23 H new ATOM 0 HE ARG A 10 -3.602 -0.555 -15.831 1.00 13.33 H new ATOM 0 HH11 ARG A 10 -4.922 -3.841 -15.723 1.00 72.34 H new ATOM 0 HH12 ARG A 10 -5.181 -3.888 -17.470 1.00 72.34 H new ATOM 0 HH21 ARG A 10 -3.960 -0.624 -17.987 1.00 4.32 H new ATOM 0 HH22 ARG A 10 -4.637 -2.071 -18.742 1.00 4.32 H new ATOM 179 N VAL A 11 -5.726 -2.991 -11.134 1.00 22.33 N ATOM 180 CA VAL A 11 -6.724 -4.016 -11.449 1.00 4.45 C ATOM 181 C VAL A 11 -8.132 -3.607 -11.004 1.00 54.05 C ATOM 182 O VAL A 11 -9.094 -3.752 -11.759 1.00 32.32 O ATOM 183 CB VAL A 11 -6.345 -5.412 -10.843 1.00 30.45 C ATOM 184 CG1 VAL A 11 -7.412 -6.462 -11.135 1.00 40.13 C ATOM 185 CG2 VAL A 11 -5.000 -5.883 -11.384 1.00 32.54 C ATOM 0 H VAL A 11 -4.964 -3.323 -10.543 1.00 22.33 H new ATOM 0 HA VAL A 11 -6.729 -4.109 -12.535 1.00 4.45 H new ATOM 0 HB VAL A 11 -6.277 -5.288 -9.762 1.00 30.45 H new ATOM 0 HG11 VAL A 11 -7.113 -7.415 -10.699 1.00 40.13 H new ATOM 0 HG12 VAL A 11 -8.361 -6.146 -10.702 1.00 40.13 H new ATOM 0 HG13 VAL A 11 -7.525 -6.576 -12.213 1.00 40.13 H new ATOM 0 HG21 VAL A 11 -4.754 -6.853 -10.952 1.00 32.54 H new ATOM 0 HG22 VAL A 11 -5.055 -5.972 -12.469 1.00 32.54 H new ATOM 0 HG23 VAL A 11 -4.228 -5.161 -11.118 1.00 32.54 H new ATOM 195 N LEU A 12 -8.259 -3.035 -9.823 1.00 22.13 N ATOM 196 CA LEU A 12 -9.586 -2.686 -9.348 1.00 44.34 C ATOM 197 C LEU A 12 -10.068 -1.374 -9.915 1.00 22.35 C ATOM 198 O LEU A 12 -11.265 -1.126 -9.985 1.00 43.40 O ATOM 199 CB LEU A 12 -9.708 -2.778 -7.835 1.00 15.25 C ATOM 200 CG LEU A 12 -9.355 -4.144 -7.241 1.00 71.13 C ATOM 201 CD1 LEU A 12 -9.320 -4.082 -5.726 1.00 13.10 C ATOM 202 CD2 LEU A 12 -10.338 -5.213 -7.706 1.00 23.12 C ATOM 0 H LEU A 12 -7.490 -2.808 -9.192 1.00 22.13 H new ATOM 0 HA LEU A 12 -10.269 -3.442 -9.736 1.00 44.34 H new ATOM 0 HB2 LEU A 12 -9.060 -2.025 -7.387 1.00 15.25 H new ATOM 0 HB3 LEU A 12 -10.731 -2.528 -7.552 1.00 15.25 H new ATOM 0 HG LEU A 12 -8.361 -4.415 -7.598 1.00 71.13 H new ATOM 0 HD11 LEU A 12 -9.067 -5.064 -5.327 1.00 13.10 H new ATOM 0 HD12 LEU A 12 -8.570 -3.358 -5.409 1.00 13.10 H new ATOM 0 HD13 LEU A 12 -10.298 -3.779 -5.352 1.00 13.10 H new ATOM 0 HD21 LEU A 12 -10.064 -6.174 -7.270 1.00 23.12 H new ATOM 0 HD22 LEU A 12 -11.345 -4.944 -7.388 1.00 23.12 H new ATOM 0 HD23 LEU A 12 -10.308 -5.287 -8.793 1.00 23.12 H new ATOM 214 N ARG A 13 -9.146 -0.576 -10.396 1.00 33.13 N ATOM 215 CA ARG A 13 -9.530 0.651 -11.099 1.00 10.45 C ATOM 216 C ARG A 13 -9.925 0.308 -12.518 1.00 2.41 C ATOM 217 O ARG A 13 -10.403 1.150 -13.270 1.00 10.13 O ATOM 218 CB ARG A 13 -8.461 1.764 -11.105 1.00 34.21 C ATOM 219 CG ARG A 13 -8.851 2.977 -10.256 1.00 22.15 C ATOM 220 CD ARG A 13 -8.329 2.927 -8.817 1.00 75.25 C ATOM 221 NE ARG A 13 -8.388 1.599 -8.202 1.00 64.22 N ATOM 222 CZ ARG A 13 -8.934 1.299 -7.023 1.00 63.55 C ATOM 223 NH1 ARG A 13 -9.664 2.191 -6.363 1.00 51.04 N ATOM 224 NH2 ARG A 13 -8.738 0.097 -6.501 1.00 22.14 N ATOM 0 H ARG A 13 -8.142 -0.737 -10.323 1.00 33.13 H new ATOM 0 HA ARG A 13 -10.369 1.066 -10.540 1.00 10.45 H new ATOM 0 HB2 ARG A 13 -7.520 1.357 -10.736 1.00 34.21 H new ATOM 0 HB3 ARG A 13 -8.288 2.087 -12.131 1.00 34.21 H new ATOM 0 HG2 ARG A 13 -8.474 3.880 -10.737 1.00 22.15 H new ATOM 0 HG3 ARG A 13 -9.938 3.058 -10.234 1.00 22.15 H new ATOM 0 HD2 ARG A 13 -7.296 3.275 -8.805 1.00 75.25 H new ATOM 0 HD3 ARG A 13 -8.907 3.623 -8.209 1.00 75.25 H new ATOM 0 HE ARG A 13 -7.971 0.830 -8.726 1.00 64.22 H new ATOM 0 HH11 ARG A 13 -9.813 3.120 -6.757 1.00 51.04 H new ATOM 0 HH12 ARG A 13 -10.075 1.947 -5.462 1.00 51.04 H new ATOM 0 HH21 ARG A 13 -8.173 -0.590 -7.001 1.00 22.14 H new ATOM 0 HH22 ARG A 13 -9.152 -0.141 -5.600 1.00 22.14 H new ATOM 238 N VAL A 14 -9.689 -0.927 -12.887 1.00 71.45 N ATOM 239 CA VAL A 14 -10.134 -1.436 -14.155 1.00 3.23 C ATOM 240 C VAL A 14 -11.484 -2.129 -13.966 1.00 3.25 C ATOM 241 O VAL A 14 -12.492 -1.703 -14.515 1.00 41.05 O ATOM 242 CB VAL A 14 -9.098 -2.428 -14.779 1.00 22.52 C ATOM 243 CG1 VAL A 14 -9.634 -3.056 -16.051 1.00 3.41 C ATOM 244 CG2 VAL A 14 -7.798 -1.715 -15.087 1.00 42.22 C ATOM 0 H VAL A 14 -9.184 -1.604 -12.316 1.00 71.45 H new ATOM 0 HA VAL A 14 -10.236 -0.600 -14.847 1.00 3.23 H new ATOM 0 HB VAL A 14 -8.919 -3.215 -14.046 1.00 22.52 H new ATOM 0 HG11 VAL A 14 -8.891 -3.740 -16.460 1.00 3.41 H new ATOM 0 HG12 VAL A 14 -10.549 -3.605 -15.828 1.00 3.41 H new ATOM 0 HG13 VAL A 14 -9.848 -2.275 -16.780 1.00 3.41 H new ATOM 0 HG21 VAL A 14 -7.090 -2.421 -15.520 1.00 42.22 H new ATOM 0 HG22 VAL A 14 -7.985 -0.908 -15.795 1.00 42.22 H new ATOM 0 HG23 VAL A 14 -7.383 -1.302 -14.168 1.00 42.22 H new ATOM 254 N LEU A 15 -11.502 -3.137 -13.110 1.00 74.11 N ATOM 255 CA LEU A 15 -12.684 -3.974 -12.901 1.00 32.13 C ATOM 256 C LEU A 15 -13.905 -3.209 -12.423 1.00 72.34 C ATOM 257 O LEU A 15 -14.972 -3.329 -13.002 1.00 65.42 O ATOM 258 CB LEU A 15 -12.385 -5.135 -11.946 1.00 24.11 C ATOM 259 CG LEU A 15 -11.287 -6.115 -12.370 1.00 33.44 C ATOM 260 CD1 LEU A 15 -11.104 -7.187 -11.312 1.00 63.12 C ATOM 261 CD2 LEU A 15 -11.614 -6.750 -13.714 1.00 34.25 C ATOM 0 H LEU A 15 -10.701 -3.403 -12.538 1.00 74.11 H new ATOM 0 HA LEU A 15 -12.930 -4.369 -13.887 1.00 32.13 H new ATOM 0 HB2 LEU A 15 -12.111 -4.716 -10.978 1.00 24.11 H new ATOM 0 HB3 LEU A 15 -13.306 -5.700 -11.799 1.00 24.11 H new ATOM 0 HG LEU A 15 -10.355 -5.559 -12.475 1.00 33.44 H new ATOM 0 HD11 LEU A 15 -10.321 -7.877 -11.625 1.00 63.12 H new ATOM 0 HD12 LEU A 15 -10.821 -6.722 -10.368 1.00 63.12 H new ATOM 0 HD13 LEU A 15 -12.038 -7.733 -11.182 1.00 63.12 H new ATOM 0 HD21 LEU A 15 -10.819 -7.442 -13.993 1.00 34.25 H new ATOM 0 HD22 LEU A 15 -12.557 -7.292 -13.641 1.00 34.25 H new ATOM 0 HD23 LEU A 15 -11.700 -5.972 -14.473 1.00 34.25 H new ATOM 273 N ARG A 16 -13.735 -2.404 -11.417 1.00 41.50 N ATOM 274 CA ARG A 16 -14.873 -1.721 -10.796 1.00 31.14 C ATOM 275 C ARG A 16 -15.588 -0.733 -11.752 1.00 0.44 C ATOM 276 O ARG A 16 -16.785 -0.916 -12.039 1.00 10.42 O ATOM 277 CB ARG A 16 -14.501 -1.045 -9.459 1.00 2.34 C ATOM 278 CG ARG A 16 -13.942 -1.985 -8.401 1.00 72.41 C ATOM 279 CD ARG A 16 -14.910 -3.073 -8.019 1.00 61.43 C ATOM 280 NE ARG A 16 -14.354 -3.856 -6.932 1.00 51.41 N ATOM 281 CZ ARG A 16 -14.515 -5.157 -6.759 1.00 41.51 C ATOM 282 NH1 ARG A 16 -15.333 -5.864 -7.555 1.00 51.23 N ATOM 283 NH2 ARG A 16 -13.884 -5.749 -5.779 1.00 4.32 N ATOM 0 H ARG A 16 -12.830 -2.193 -10.997 1.00 41.50 H new ATOM 0 HA ARG A 16 -15.592 -2.509 -10.570 1.00 31.14 H new ATOM 0 HB2 ARG A 16 -13.766 -0.264 -9.655 1.00 2.34 H new ATOM 0 HB3 ARG A 16 -15.388 -0.555 -9.057 1.00 2.34 H new ATOM 0 HG2 ARG A 16 -13.022 -2.437 -8.772 1.00 72.41 H new ATOM 0 HG3 ARG A 16 -13.679 -1.410 -7.513 1.00 72.41 H new ATOM 0 HD2 ARG A 16 -15.863 -2.637 -7.717 1.00 61.43 H new ATOM 0 HD3 ARG A 16 -15.110 -3.714 -8.878 1.00 61.43 H new ATOM 0 HE ARG A 16 -13.790 -3.360 -6.241 1.00 51.41 H new ATOM 0 HH11 ARG A 16 -15.841 -5.398 -8.307 1.00 51.23 H new ATOM 0 HH12 ARG A 16 -15.446 -6.867 -7.408 1.00 51.23 H new ATOM 0 HH21 ARG A 16 -13.279 -5.208 -5.162 1.00 4.32 H new ATOM 0 HH22 ARG A 16 -13.997 -6.752 -5.632 1.00 4.32 H new ATOM 297 N PRO A 17 -14.884 0.277 -12.335 1.00 13.13 N ATOM 298 CA PRO A 17 -15.532 1.287 -13.158 1.00 23.40 C ATOM 299 C PRO A 17 -16.004 0.708 -14.470 1.00 1.12 C ATOM 300 O PRO A 17 -17.085 1.040 -14.948 1.00 64.15 O ATOM 301 CB PRO A 17 -14.431 2.337 -13.405 1.00 63.41 C ATOM 302 CG PRO A 17 -13.353 1.982 -12.449 1.00 44.54 C ATOM 303 CD PRO A 17 -13.440 0.504 -12.301 1.00 51.42 C ATOM 0 HA PRO A 17 -16.416 1.701 -12.674 1.00 23.40 H new ATOM 0 HB2 PRO A 17 -14.075 2.303 -14.435 1.00 63.41 H new ATOM 0 HB3 PRO A 17 -14.800 3.347 -13.229 1.00 63.41 H new ATOM 0 HG2 PRO A 17 -12.376 2.284 -12.826 1.00 44.54 H new ATOM 0 HG3 PRO A 17 -13.494 2.483 -11.491 1.00 44.54 H new ATOM 0 HD2 PRO A 17 -12.926 -0.017 -13.109 1.00 51.42 H new ATOM 0 HD3 PRO A 17 -12.995 0.161 -11.367 1.00 51.42 H new ATOM 311 N LEU A 18 -15.246 -0.236 -15.015 1.00 52.51 N ATOM 312 CA LEU A 18 -15.580 -0.764 -16.294 1.00 43.34 C ATOM 313 C LEU A 18 -16.736 -1.683 -16.219 1.00 24.35 C ATOM 314 O LEU A 18 -17.468 -1.789 -17.145 1.00 15.30 O ATOM 315 CB LEU A 18 -14.437 -1.446 -16.952 1.00 63.24 C ATOM 316 CG LEU A 18 -13.245 -0.567 -17.323 1.00 23.33 C ATOM 317 CD1 LEU A 18 -12.218 -1.386 -18.032 1.00 23.24 C ATOM 318 CD2 LEU A 18 -13.664 0.618 -18.179 1.00 64.32 C ATOM 0 H LEU A 18 -14.412 -0.635 -14.584 1.00 52.51 H new ATOM 0 HA LEU A 18 -15.850 0.096 -16.907 1.00 43.34 H new ATOM 0 HB2 LEU A 18 -14.085 -2.238 -16.291 1.00 63.24 H new ATOM 0 HB3 LEU A 18 -14.802 -1.927 -17.859 1.00 63.24 H new ATOM 0 HG LEU A 18 -12.819 -0.167 -16.403 1.00 23.33 H new ATOM 0 HD11 LEU A 18 -11.369 -0.756 -18.295 1.00 23.24 H new ATOM 0 HD12 LEU A 18 -11.883 -2.193 -17.380 1.00 23.24 H new ATOM 0 HD13 LEU A 18 -12.652 -1.808 -18.939 1.00 23.24 H new ATOM 0 HD21 LEU A 18 -12.788 1.219 -18.422 1.00 64.32 H new ATOM 0 HD22 LEU A 18 -14.123 0.258 -19.099 1.00 64.32 H new ATOM 0 HD23 LEU A 18 -14.381 1.228 -17.630 1.00 64.32 H new ATOM 330 N LYS A 19 -16.915 -2.336 -15.106 1.00 24.15 N ATOM 331 CA LYS A 19 -18.070 -3.203 -14.939 1.00 54.32 C ATOM 332 C LYS A 19 -19.292 -2.412 -14.715 1.00 24.44 C ATOM 333 O LYS A 19 -20.383 -2.814 -15.082 1.00 73.42 O ATOM 334 CB LYS A 19 -17.838 -4.278 -13.893 1.00 44.13 C ATOM 335 CG LYS A 19 -17.172 -5.546 -14.430 1.00 3.34 C ATOM 336 CD LYS A 19 -15.948 -5.278 -15.296 1.00 64.32 C ATOM 337 CE LYS A 19 -15.349 -6.572 -15.812 1.00 44.52 C ATOM 338 NZ LYS A 19 -14.261 -6.334 -16.771 1.00 32.42 N ATOM 0 H LYS A 19 -16.289 -2.293 -14.302 1.00 24.15 H new ATOM 0 HA LYS A 19 -18.221 -3.748 -15.871 1.00 54.32 H new ATOM 0 HB2 LYS A 19 -17.218 -3.866 -13.097 1.00 44.13 H new ATOM 0 HB3 LYS A 19 -18.795 -4.546 -13.446 1.00 44.13 H new ATOM 0 HG2 LYS A 19 -16.880 -6.176 -13.590 1.00 3.34 H new ATOM 0 HG3 LYS A 19 -17.901 -6.109 -15.012 1.00 3.34 H new ATOM 0 HD2 LYS A 19 -16.226 -4.642 -16.136 1.00 64.32 H new ATOM 0 HD3 LYS A 19 -15.202 -4.734 -14.717 1.00 64.32 H new ATOM 0 HE2 LYS A 19 -14.971 -7.156 -14.973 1.00 44.52 H new ATOM 0 HE3 LYS A 19 -16.128 -7.167 -16.289 1.00 44.52 H new ATOM 0 HZ1 LYS A 19 -13.881 -7.245 -17.098 1.00 32.42 H new ATOM 0 HZ2 LYS A 19 -14.626 -5.799 -17.585 1.00 32.42 H new ATOM 0 HZ3 LYS A 19 -13.505 -5.789 -16.310 1.00 32.42 H new ATOM 352 N THR A 20 -19.100 -1.265 -14.194 1.00 61.03 N ATOM 353 CA THR A 20 -20.166 -0.356 -14.020 1.00 51.51 C ATOM 354 C THR A 20 -20.610 0.228 -15.405 1.00 54.14 C ATOM 355 O THR A 20 -21.772 0.593 -15.610 1.00 62.12 O ATOM 356 CB THR A 20 -19.749 0.749 -13.060 1.00 43.10 C ATOM 357 OG1 THR A 20 -19.218 0.147 -11.861 1.00 60.31 O ATOM 358 CG2 THR A 20 -20.947 1.548 -12.701 1.00 25.10 C ATOM 0 H THR A 20 -18.194 -0.925 -13.873 1.00 61.03 H new ATOM 0 HA THR A 20 -21.021 -0.877 -13.589 1.00 51.51 H new ATOM 0 HB THR A 20 -18.997 1.386 -13.526 1.00 43.10 H new ATOM 0 HG1 THR A 20 -18.254 0.006 -11.965 1.00 60.31 H new ATOM 0 HG21 THR A 20 -20.661 2.344 -12.013 1.00 25.10 H new ATOM 0 HG22 THR A 20 -21.376 1.985 -13.603 1.00 25.10 H new ATOM 0 HG23 THR A 20 -21.685 0.903 -12.223 1.00 25.10 H new ATOM 366 N ILE A 21 -19.687 0.272 -16.347 1.00 2.44 N ATOM 367 CA ILE A 21 -19.984 0.749 -17.694 1.00 75.24 C ATOM 368 C ILE A 21 -20.447 -0.408 -18.548 1.00 2.31 C ATOM 369 O ILE A 21 -21.603 -0.475 -18.971 1.00 3.33 O ATOM 370 CB ILE A 21 -18.740 1.351 -18.371 1.00 34.14 C ATOM 371 CG1 ILE A 21 -18.113 2.427 -17.517 1.00 33.31 C ATOM 372 CG2 ILE A 21 -19.096 1.917 -19.743 1.00 63.23 C ATOM 373 CD1 ILE A 21 -16.768 2.831 -18.033 1.00 53.44 C ATOM 0 H ILE A 21 -18.719 -0.017 -16.208 1.00 2.44 H new ATOM 0 HA ILE A 21 -20.754 1.515 -17.604 1.00 75.24 H new ATOM 0 HB ILE A 21 -18.013 0.548 -18.495 1.00 34.14 H new ATOM 0 HG12 ILE A 21 -18.768 3.297 -17.489 1.00 33.31 H new ATOM 0 HG13 ILE A 21 -18.017 2.068 -16.492 1.00 33.31 H new ATOM 0 HG21 ILE A 21 -18.203 2.338 -20.206 1.00 63.23 H new ATOM 0 HG22 ILE A 21 -19.490 1.121 -20.374 1.00 63.23 H new ATOM 0 HG23 ILE A 21 -19.849 2.697 -19.631 1.00 63.23 H new ATOM 0 HD11 ILE A 21 -16.350 3.607 -17.391 1.00 53.44 H new ATOM 0 HD12 ILE A 21 -16.105 1.966 -18.036 1.00 53.44 H new ATOM 0 HD13 ILE A 21 -16.868 3.215 -19.048 1.00 53.44 H new ATOM 385 N LYS A 22 -19.529 -1.328 -18.759 1.00 63.10 N ATOM 386 CA LYS A 22 -19.731 -2.514 -19.599 1.00 71.53 C ATOM 387 C LYS A 22 -20.938 -3.368 -19.216 1.00 2.42 C ATOM 388 O LYS A 22 -21.393 -4.154 -20.037 1.00 42.44 O ATOM 389 CB LYS A 22 -18.462 -3.388 -19.705 1.00 1.13 C ATOM 390 CG LYS A 22 -17.384 -2.888 -20.685 1.00 71.51 C ATOM 391 CD LYS A 22 -16.833 -1.514 -20.339 1.00 71.30 C ATOM 392 CE LYS A 22 -15.735 -1.094 -21.303 1.00 73.23 C ATOM 393 NZ LYS A 22 -16.207 -1.005 -22.705 1.00 50.41 N ATOM 0 H LYS A 22 -18.597 -1.281 -18.347 1.00 63.10 H new ATOM 0 HA LYS A 22 -19.951 -2.101 -20.583 1.00 71.53 H new ATOM 0 HB2 LYS A 22 -18.016 -3.469 -18.714 1.00 1.13 H new ATOM 0 HB3 LYS A 22 -18.760 -4.393 -20.004 1.00 1.13 H new ATOM 0 HG2 LYS A 22 -16.563 -3.605 -20.704 1.00 71.51 H new ATOM 0 HG3 LYS A 22 -17.805 -2.858 -21.690 1.00 71.51 H new ATOM 0 HD2 LYS A 22 -17.639 -0.781 -20.363 1.00 71.30 H new ATOM 0 HD3 LYS A 22 -16.441 -1.524 -19.322 1.00 71.30 H new ATOM 0 HE2 LYS A 22 -15.338 -0.126 -20.996 1.00 73.23 H new ATOM 0 HE3 LYS A 22 -14.914 -1.808 -21.245 1.00 73.23 H new ATOM 0 HZ1 LYS A 22 -15.481 -0.541 -23.287 1.00 50.41 H new ATOM 0 HZ2 LYS A 22 -16.386 -1.961 -23.072 1.00 50.41 H new ATOM 0 HZ3 LYS A 22 -17.086 -0.450 -22.741 1.00 50.41 H new ATOM 407 N ARG A 23 -21.470 -3.214 -17.993 1.00 71.31 N ATOM 408 CA ARG A 23 -22.670 -3.961 -17.591 1.00 15.51 C ATOM 409 C ARG A 23 -23.846 -3.686 -18.544 1.00 70.13 C ATOM 410 O ARG A 23 -24.659 -4.578 -18.785 1.00 64.33 O ATOM 411 CB ARG A 23 -23.088 -3.658 -16.141 1.00 12.33 C ATOM 412 CG ARG A 23 -23.503 -2.221 -15.905 1.00 23.22 C ATOM 413 CD ARG A 23 -23.823 -1.943 -14.454 1.00 41.43 C ATOM 414 NE ARG A 23 -24.199 -0.538 -14.258 1.00 34.44 N ATOM 415 CZ ARG A 23 -24.420 0.047 -13.076 1.00 44.33 C ATOM 416 NH1 ARG A 23 -24.293 -0.643 -11.942 1.00 42.21 N ATOM 417 NH2 ARG A 23 -24.752 1.332 -13.029 1.00 11.45 N ATOM 0 H ARG A 23 -21.096 -2.591 -17.278 1.00 71.31 H new ATOM 0 HA ARG A 23 -22.408 -5.017 -17.650 1.00 15.51 H new ATOM 0 HB2 ARG A 23 -23.915 -4.313 -15.868 1.00 12.33 H new ATOM 0 HB3 ARG A 23 -22.258 -3.899 -15.477 1.00 12.33 H new ATOM 0 HG2 ARG A 23 -22.703 -1.557 -16.231 1.00 23.22 H new ATOM 0 HG3 ARG A 23 -24.376 -1.993 -16.517 1.00 23.22 H new ATOM 0 HD2 ARG A 23 -24.637 -2.590 -14.127 1.00 41.43 H new ATOM 0 HD3 ARG A 23 -22.958 -2.181 -13.835 1.00 41.43 H new ATOM 0 HE ARG A 23 -24.300 0.040 -15.092 1.00 34.44 H new ATOM 0 HH11 ARG A 23 -24.025 -1.627 -11.971 1.00 42.21 H new ATOM 0 HH12 ARG A 23 -24.464 -0.187 -11.046 1.00 42.21 H new ATOM 0 HH21 ARG A 23 -24.838 1.869 -13.892 1.00 11.45 H new ATOM 0 HH22 ARG A 23 -24.922 1.782 -12.130 1.00 11.45 H new ATOM 431 N LEU A 24 -23.905 -2.473 -19.119 1.00 71.12 N ATOM 432 CA LEU A 24 -24.992 -2.122 -20.029 1.00 25.31 C ATOM 433 C LEU A 24 -24.950 -2.913 -21.357 1.00 31.44 C ATOM 434 O LEU A 24 -25.960 -3.515 -21.728 1.00 73.03 O ATOM 435 CB LEU A 24 -25.171 -0.592 -20.261 1.00 4.32 C ATOM 436 CG LEU A 24 -25.699 0.257 -19.082 1.00 64.14 C ATOM 437 CD1 LEU A 24 -26.964 -0.337 -18.477 1.00 1.20 C ATOM 438 CD2 LEU A 24 -24.636 0.500 -18.024 1.00 42.12 C ATOM 0 H LEU A 24 -23.220 -1.733 -18.969 1.00 71.12 H new ATOM 0 HA LEU A 24 -25.892 -2.438 -19.502 1.00 25.31 H new ATOM 0 HB2 LEU A 24 -24.207 -0.184 -20.563 1.00 4.32 H new ATOM 0 HB3 LEU A 24 -25.851 -0.458 -21.102 1.00 4.32 H new ATOM 0 HG LEU A 24 -25.962 1.231 -19.495 1.00 64.14 H new ATOM 0 HD11 LEU A 24 -27.302 0.290 -17.652 1.00 1.20 H new ATOM 0 HD12 LEU A 24 -27.743 -0.386 -19.238 1.00 1.20 H new ATOM 0 HD13 LEU A 24 -26.754 -1.341 -18.108 1.00 1.20 H new ATOM 0 HD21 LEU A 24 -25.056 1.101 -17.217 1.00 42.12 H new ATOM 0 HD22 LEU A 24 -24.295 -0.455 -17.625 1.00 42.12 H new ATOM 0 HD23 LEU A 24 -23.794 1.029 -18.469 1.00 42.12 H new ATOM 450 N PRO A 25 -23.822 -2.929 -22.121 1.00 51.45 N ATOM 451 CA PRO A 25 -23.729 -3.750 -23.324 1.00 13.42 C ATOM 452 C PRO A 25 -23.305 -5.193 -23.042 1.00 1.43 C ATOM 453 O PRO A 25 -23.012 -5.962 -23.959 1.00 42.43 O ATOM 454 CB PRO A 25 -22.709 -3.035 -24.212 1.00 13.41 C ATOM 455 CG PRO A 25 -22.047 -1.996 -23.352 1.00 25.30 C ATOM 456 CD PRO A 25 -22.614 -2.106 -21.958 1.00 64.15 C ATOM 0 HA PRO A 25 -24.705 -3.846 -23.799 1.00 13.42 H new ATOM 0 HB2 PRO A 25 -21.975 -3.739 -24.604 1.00 13.41 H new ATOM 0 HB3 PRO A 25 -23.198 -2.574 -25.070 1.00 13.41 H new ATOM 0 HG2 PRO A 25 -20.968 -2.147 -23.336 1.00 25.30 H new ATOM 0 HG3 PRO A 25 -22.223 -0.999 -23.756 1.00 25.30 H new ATOM 0 HD2 PRO A 25 -21.904 -2.573 -21.275 1.00 64.15 H new ATOM 0 HD3 PRO A 25 -22.853 -1.125 -21.547 1.00 64.15 H new ATOM 464 N LYS A 26 -23.256 -5.539 -21.796 1.00 71.23 N ATOM 465 CA LYS A 26 -22.936 -6.871 -21.372 1.00 24.42 C ATOM 466 C LYS A 26 -24.111 -7.806 -21.605 1.00 65.12 C ATOM 467 O LYS A 26 -25.153 -7.696 -20.921 1.00 40.20 O ATOM 468 CB LYS A 26 -22.570 -6.861 -19.891 1.00 61.35 C ATOM 469 CG LYS A 26 -22.216 -8.201 -19.296 1.00 72.20 C ATOM 470 CD LYS A 26 -20.976 -8.828 -19.932 1.00 21.30 C ATOM 471 CE LYS A 26 -19.733 -7.944 -19.780 1.00 74.10 C ATOM 472 NZ LYS A 26 -18.543 -8.573 -20.382 1.00 23.54 N ATOM 0 H LYS A 26 -23.440 -4.894 -21.027 1.00 71.23 H new ATOM 0 HA LYS A 26 -22.089 -7.230 -21.956 1.00 24.42 H new ATOM 0 HB2 LYS A 26 -21.726 -6.186 -19.749 1.00 61.35 H new ATOM 0 HB3 LYS A 26 -23.408 -6.445 -19.331 1.00 61.35 H new ATOM 0 HG2 LYS A 26 -22.049 -8.084 -18.225 1.00 72.20 H new ATOM 0 HG3 LYS A 26 -23.061 -8.880 -19.414 1.00 72.20 H new ATOM 0 HD2 LYS A 26 -20.787 -9.799 -19.474 1.00 21.30 H new ATOM 0 HD3 LYS A 26 -21.165 -9.007 -20.991 1.00 21.30 H new ATOM 0 HE2 LYS A 26 -19.913 -6.978 -20.252 1.00 74.10 H new ATOM 0 HE3 LYS A 26 -19.549 -7.753 -18.723 1.00 74.10 H new ATOM 0 HZ1 LYS A 26 -17.721 -7.948 -20.261 1.00 23.54 H new ATOM 0 HZ2 LYS A 26 -18.357 -9.483 -19.914 1.00 23.54 H new ATOM 0 HZ3 LYS A 26 -18.710 -8.732 -21.396 1.00 23.54 H new