USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 513 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 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 164:sc= 0.233 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 42 ASN :FLIP amide:sc= -0.171 F(o=-0.93,f=-0.17) USER MOD Single : A 43 ASN : amide:sc=-0.00414 K(o=-0.0041,f=-1.3) USER MOD Single : A 45 GLN : amide:sc= -0.0499 X(o=-0.05,f=-0.28) USER MOD Single : A 52 ASN : amide:sc= -0.0357 K(o=-0.036,f=-1.8!) USER MOD Single : A 57 ASN :FLIP amide:sc=-0.00728 F(o=-0.56,f=-0.0073) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.0121 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -123:sc= 1.34 (180deg=-0.102) USER MOD Single : A 63 SER OG : rot -46:sc= 0.33 USER MOD Single : A 64 ASN : amide:sc= -0.245 X(o=-0.24,f=-0.0026) USER MOD Single : A 66 TYR OH : rot -41:sc= -1.78! USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot 58:sc= 0.346 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 76 LYS NZ :NH3+ -126:sc= -0.975 (180deg=-3.1!) USER MOD Single : A 80 ASN : amide:sc= -1.01 K(o=-1,f=-6.5!) USER MOD Single : A 83 THR OG1 : rot 79:sc= 0.14 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 ASN : amide:sc= -0.175 X(o=-0.18,f=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N ARG A 30 70.220 -8.062 4.062 1.00 0.19 N ATOM 89 CA ARG A 30 71.111 -7.604 5.126 1.00 0.19 C ATOM 90 C ARG A 30 70.789 -6.159 5.495 1.00 0.15 C ATOM 91 O ARG A 30 70.360 -5.383 4.644 1.00 0.13 O ATOM 92 CB ARG A 30 72.570 -7.705 4.675 1.00 0.21 C ATOM 93 CG ARG A 30 72.895 -9.142 4.260 1.00 0.59 C ATOM 94 CD ARG A 30 72.845 -10.064 5.481 1.00 0.95 C ATOM 95 NE ARG A 30 73.300 -11.409 5.115 1.00 1.70 N ATOM 96 CZ ARG A 30 72.505 -12.330 4.547 1.00 2.16 C ATOM 97 NH1 ARG A 30 71.246 -12.091 4.267 1.00 2.37 N ATOM 98 NH2 ARG A 30 73.002 -13.502 4.262 1.00 2.74 N ATOM 0 HA ARG A 30 70.963 -8.239 5.999 1.00 0.19 H new ATOM 0 HB2 ARG A 30 72.748 -7.028 3.839 1.00 0.21 H new ATOM 0 HB3 ARG A 30 73.231 -7.394 5.484 1.00 0.21 H new ATOM 0 HG2 ARG A 30 72.183 -9.482 3.508 1.00 0.59 H new ATOM 0 HG3 ARG A 30 73.884 -9.183 3.804 1.00 0.59 H new ATOM 0 HD2 ARG A 30 73.474 -9.663 6.276 1.00 0.95 H new ATOM 0 HD3 ARG A 30 71.828 -10.109 5.871 1.00 0.95 H new ATOM 0 HE ARG A 30 74.271 -11.658 5.302 1.00 1.70 H new ATOM 0 HH11 ARG A 30 70.840 -11.180 4.481 1.00 2.37 H new ATOM 0 HH12 ARG A 30 70.673 -12.816 3.835 1.00 2.37 H new ATOM 0 HH21 ARG A 30 73.979 -13.706 4.471 1.00 2.74 H new ATOM 0 HH22 ARG A 30 72.413 -14.214 3.830 1.00 2.74 H new ATOM 112 N LYS A 31 70.961 -5.807 6.768 1.00 0.15 N ATOM 113 CA LYS A 31 70.748 -4.426 7.193 1.00 0.13 C ATOM 114 C LYS A 31 71.960 -3.573 6.829 1.00 0.11 C ATOM 115 O LYS A 31 73.101 -3.986 7.037 1.00 0.13 O ATOM 116 CB LYS A 31 70.507 -4.363 8.703 1.00 0.16 C ATOM 117 CG LYS A 31 69.208 -5.093 9.049 1.00 0.92 C ATOM 118 CD LYS A 31 68.919 -4.936 10.544 1.00 0.91 C ATOM 119 CE LYS A 31 67.687 -5.761 10.918 1.00 1.87 C ATOM 120 NZ LYS A 31 67.425 -5.629 12.379 1.00 2.29 N ATOM 0 H LYS A 31 71.242 -6.447 7.511 1.00 0.15 H new ATOM 0 HA LYS A 31 69.869 -4.038 6.679 1.00 0.13 H new ATOM 0 HB2 LYS A 31 71.343 -4.818 9.234 1.00 0.16 H new ATOM 0 HB3 LYS A 31 70.450 -3.324 9.029 1.00 0.16 H new ATOM 0 HG2 LYS A 31 68.383 -4.687 8.463 1.00 0.92 H new ATOM 0 HG3 LYS A 31 69.292 -6.149 8.793 1.00 0.92 H new ATOM 0 HD2 LYS A 31 69.779 -5.264 11.127 1.00 0.91 H new ATOM 0 HD3 LYS A 31 68.753 -3.886 10.784 1.00 0.91 H new ATOM 0 HE2 LYS A 31 66.821 -5.419 10.350 1.00 1.87 H new ATOM 0 HE3 LYS A 31 67.845 -6.808 10.659 1.00 1.87 H new ATOM 0 HZ1 LYS A 31 66.587 -6.190 12.634 1.00 2.29 H new ATOM 0 HZ2 LYS A 31 68.248 -5.975 12.912 1.00 2.29 H new ATOM 0 HZ3 LYS A 31 67.256 -4.630 12.613 1.00 2.29 H new ATOM 134 N VAL A 32 71.713 -2.382 6.287 1.00 0.09 N ATOM 135 CA VAL A 32 72.803 -1.479 5.920 1.00 0.09 C ATOM 136 C VAL A 32 72.499 -0.044 6.349 1.00 0.08 C ATOM 137 O VAL A 32 71.424 0.489 6.073 1.00 0.08 O ATOM 138 CB VAL A 32 73.035 -1.536 4.403 1.00 0.10 C ATOM 139 CG1 VAL A 32 74.231 -0.660 4.016 1.00 0.12 C ATOM 140 CG2 VAL A 32 73.326 -2.979 3.977 1.00 0.11 C ATOM 0 H VAL A 32 70.778 -2.022 6.094 1.00 0.09 H new ATOM 0 HA VAL A 32 73.705 -1.802 6.439 1.00 0.09 H new ATOM 0 HB VAL A 32 72.138 -1.172 3.902 1.00 0.10 H new ATOM 0 HG11 VAL A 32 74.385 -0.709 2.938 1.00 0.12 H new ATOM 0 HG12 VAL A 32 74.036 0.372 4.308 1.00 0.12 H new ATOM 0 HG13 VAL A 32 75.125 -1.018 4.527 1.00 0.12 H new ATOM 0 HG21 VAL A 32 73.490 -3.014 2.900 1.00 0.11 H new ATOM 0 HG22 VAL A 32 74.217 -3.338 4.492 1.00 0.11 H new ATOM 0 HG23 VAL A 32 72.478 -3.613 4.236 1.00 0.11 H new ATOM 150 N ASP A 33 73.465 0.569 7.027 1.00 0.09 N ATOM 151 CA ASP A 33 73.376 1.976 7.406 1.00 0.08 C ATOM 152 C ASP A 33 73.571 2.870 6.182 1.00 0.08 C ATOM 153 O ASP A 33 74.303 2.515 5.260 1.00 0.10 O ATOM 154 CB ASP A 33 74.447 2.288 8.458 1.00 0.11 C ATOM 155 CG ASP A 33 74.189 1.484 9.731 1.00 0.74 C ATOM 156 OD1 ASP A 33 73.032 1.234 10.032 1.00 1.59 O ATOM 157 OD2 ASP A 33 75.154 1.130 10.387 1.00 0.47 O ATOM 0 H ASP A 33 74.325 0.109 7.327 1.00 0.09 H new ATOM 0 HA ASP A 33 72.388 2.171 7.823 1.00 0.08 H new ATOM 0 HB2 ASP A 33 75.435 2.050 8.063 1.00 0.11 H new ATOM 0 HB3 ASP A 33 74.443 3.354 8.686 1.00 0.11 H new ATOM 162 N TYR A 34 72.922 4.036 6.170 1.00 0.08 N ATOM 163 CA TYR A 34 73.039 4.952 5.037 1.00 0.09 C ATOM 164 C TYR A 34 74.504 5.270 4.732 1.00 0.11 C ATOM 165 O TYR A 34 74.893 5.362 3.566 1.00 0.13 O ATOM 166 CB TYR A 34 72.271 6.247 5.337 1.00 0.10 C ATOM 167 CG TYR A 34 72.401 7.317 4.273 1.00 0.15 C ATOM 168 CD1 TYR A 34 72.395 6.970 2.916 1.00 0.19 C ATOM 169 CD2 TYR A 34 72.535 8.662 4.647 1.00 0.18 C ATOM 170 CE1 TYR A 34 72.523 7.963 1.939 1.00 0.24 C ATOM 171 CE2 TYR A 34 72.661 9.655 3.667 1.00 0.24 C ATOM 172 CZ TYR A 34 72.655 9.305 2.312 1.00 0.27 C ATOM 173 OH TYR A 34 72.786 10.276 1.339 1.00 0.32 O ATOM 0 H TYR A 34 72.317 4.364 6.923 1.00 0.08 H new ATOM 0 HA TYR A 34 72.610 4.469 4.159 1.00 0.09 H new ATOM 0 HB2 TYR A 34 71.216 6.007 5.465 1.00 0.10 H new ATOM 0 HB3 TYR A 34 72.623 6.652 6.286 1.00 0.10 H new ATOM 0 HD1 TYR A 34 72.292 5.935 2.624 1.00 0.19 H new ATOM 0 HD2 TYR A 34 72.541 8.933 5.693 1.00 0.18 H new ATOM 0 HE1 TYR A 34 72.520 7.693 0.893 1.00 0.24 H new ATOM 0 HE2 TYR A 34 72.763 10.690 3.957 1.00 0.24 H new ATOM 0 HH TYR A 34 72.617 11.158 1.732 1.00 0.32 H new ATOM 183 N SER A 35 75.321 5.404 5.772 1.00 0.13 N ATOM 184 CA SER A 35 76.735 5.708 5.577 1.00 0.16 C ATOM 185 C SER A 35 77.401 4.621 4.740 1.00 0.16 C ATOM 186 O SER A 35 78.135 4.905 3.790 1.00 0.17 O ATOM 187 CB SER A 35 77.436 5.812 6.932 1.00 0.18 C ATOM 188 OG SER A 35 76.756 6.764 7.738 1.00 1.24 O ATOM 0 H SER A 35 75.034 5.309 6.746 1.00 0.13 H new ATOM 0 HA SER A 35 76.817 6.660 5.052 1.00 0.16 H new ATOM 0 HB2 SER A 35 77.445 4.840 7.426 1.00 0.18 H new ATOM 0 HB3 SER A 35 78.476 6.110 6.795 1.00 0.18 H new ATOM 0 HG SER A 35 77.201 6.833 8.609 1.00 1.24 H new ATOM 194 N THR A 36 77.100 3.369 5.067 1.00 0.15 N ATOM 195 CA THR A 36 77.701 2.245 4.355 1.00 0.16 C ATOM 196 C THR A 36 77.266 2.244 2.893 1.00 0.15 C ATOM 197 O THR A 36 78.072 1.988 1.999 1.00 0.17 O ATOM 198 CB THR A 36 77.305 0.924 5.018 1.00 0.16 C ATOM 199 OG1 THR A 36 77.626 0.975 6.400 1.00 0.18 O ATOM 200 CG2 THR A 36 78.064 -0.228 4.357 1.00 0.18 C ATOM 0 H THR A 36 76.452 3.108 5.810 1.00 0.15 H new ATOM 0 HA THR A 36 78.785 2.352 4.398 1.00 0.16 H new ATOM 0 HB THR A 36 76.233 0.764 4.900 1.00 0.16 H new ATOM 0 HG1 THR A 36 77.371 0.130 6.826 1.00 0.18 H new ATOM 0 HG21 THR A 36 77.781 -1.169 4.830 1.00 0.18 H new ATOM 0 HG22 THR A 36 77.816 -0.266 3.296 1.00 0.18 H new ATOM 0 HG23 THR A 36 79.136 -0.071 4.473 1.00 0.18 H new ATOM 208 N PHE A 37 75.997 2.557 2.649 1.00 0.13 N ATOM 209 CA PHE A 37 75.484 2.592 1.284 1.00 0.14 C ATOM 210 C PHE A 37 76.269 3.587 0.433 1.00 0.16 C ATOM 211 O PHE A 37 76.633 3.278 -0.699 1.00 0.17 O ATOM 212 CB PHE A 37 74.000 2.976 1.297 1.00 0.14 C ATOM 213 CG PHE A 37 73.387 3.116 -0.080 1.00 0.17 C ATOM 214 CD1 PHE A 37 72.812 2.009 -0.715 1.00 0.33 C ATOM 215 CD2 PHE A 37 73.409 4.359 -0.724 1.00 0.17 C ATOM 216 CE1 PHE A 37 72.259 2.148 -1.995 1.00 0.37 C ATOM 217 CE2 PHE A 37 72.858 4.496 -2.004 1.00 0.18 C ATOM 218 CZ PHE A 37 72.282 3.391 -2.638 1.00 0.25 C ATOM 0 H PHE A 37 75.312 2.787 3.369 1.00 0.13 H new ATOM 0 HA PHE A 37 75.599 1.600 0.847 1.00 0.14 H new ATOM 0 HB2 PHE A 37 73.445 2.222 1.855 1.00 0.14 H new ATOM 0 HB3 PHE A 37 73.884 3.918 1.832 1.00 0.14 H new ATOM 0 HD1 PHE A 37 72.795 1.050 -0.219 1.00 0.33 H new ATOM 0 HD2 PHE A 37 73.851 5.213 -0.233 1.00 0.17 H new ATOM 0 HE1 PHE A 37 71.814 1.295 -2.486 1.00 0.37 H new ATOM 0 HE2 PHE A 37 72.878 5.455 -2.501 1.00 0.18 H new ATOM 0 HZ PHE A 37 71.855 3.497 -3.624 1.00 0.25 H new ATOM 228 N LEU A 38 76.548 4.767 0.982 1.00 0.17 N ATOM 229 CA LEU A 38 77.247 5.794 0.218 1.00 0.21 C ATOM 230 C LEU A 38 78.624 5.306 -0.216 1.00 0.23 C ATOM 231 O LEU A 38 79.029 5.513 -1.360 1.00 0.25 O ATOM 232 CB LEU A 38 77.391 7.064 1.059 1.00 0.22 C ATOM 233 CG LEU A 38 76.003 7.605 1.410 1.00 0.21 C ATOM 234 CD1 LEU A 38 76.140 8.758 2.405 1.00 0.23 C ATOM 235 CD2 LEU A 38 75.316 8.113 0.140 1.00 0.23 C ATOM 0 H LEU A 38 76.305 5.032 1.937 1.00 0.17 H new ATOM 0 HA LEU A 38 76.661 6.014 -0.674 1.00 0.21 H new ATOM 0 HB2 LEU A 38 77.950 6.848 1.970 1.00 0.22 H new ATOM 0 HB3 LEU A 38 77.957 7.815 0.508 1.00 0.22 H new ATOM 0 HG LEU A 38 75.407 6.808 1.854 1.00 0.21 H new ATOM 0 HD11 LEU A 38 75.151 9.143 2.654 1.00 0.23 H new ATOM 0 HD12 LEU A 38 76.629 8.401 3.311 1.00 0.23 H new ATOM 0 HD13 LEU A 38 76.737 9.554 1.960 1.00 0.23 H new ATOM 0 HD21 LEU A 38 74.328 8.498 0.390 1.00 0.23 H new ATOM 0 HD22 LEU A 38 75.914 8.909 -0.304 1.00 0.23 H new ATOM 0 HD23 LEU A 38 75.217 7.294 -0.572 1.00 0.23 H new ATOM 247 N GLN A 39 79.325 4.631 0.689 1.00 0.23 N ATOM 248 CA GLN A 39 80.647 4.103 0.358 1.00 0.26 C ATOM 249 C GLN A 39 80.551 3.100 -0.787 1.00 0.24 C ATOM 250 O GLN A 39 81.335 3.139 -1.736 1.00 0.28 O ATOM 251 CB GLN A 39 81.268 3.428 1.583 1.00 0.27 C ATOM 252 CG GLN A 39 82.710 3.019 1.264 1.00 0.31 C ATOM 253 CD GLN A 39 83.378 2.380 2.483 1.00 0.67 C ATOM 254 OE1 GLN A 39 82.825 2.381 3.584 1.00 1.05 O ATOM 255 NE2 GLN A 39 84.553 1.828 2.348 1.00 1.10 N ATOM 0 H GLN A 39 79.010 4.438 1.640 1.00 0.23 H new ATOM 0 HA GLN A 39 81.280 4.934 0.047 1.00 0.26 H new ATOM 0 HB2 GLN A 39 81.251 4.109 2.434 1.00 0.27 H new ATOM 0 HB3 GLN A 39 80.684 2.552 1.864 1.00 0.27 H new ATOM 0 HG2 GLN A 39 82.717 2.317 0.430 1.00 0.31 H new ATOM 0 HG3 GLN A 39 83.279 3.894 0.949 1.00 0.31 H new ATOM 0 HE21 GLN A 39 85.014 1.825 1.438 1.00 1.10 H new ATOM 0 HE22 GLN A 39 85.011 1.399 3.153 1.00 1.10 H new ATOM 264 N GLU A 40 79.554 2.226 -0.718 1.00 0.21 N ATOM 265 CA GLU A 40 79.386 1.195 -1.734 1.00 0.21 C ATOM 266 C GLU A 40 79.110 1.808 -3.106 1.00 0.21 C ATOM 267 O GLU A 40 79.576 1.302 -4.128 1.00 0.23 O ATOM 268 CB GLU A 40 78.235 0.272 -1.333 1.00 0.18 C ATOM 269 CG GLU A 40 78.188 -0.928 -2.284 1.00 0.97 C ATOM 270 CD GLU A 40 77.012 -1.858 -1.974 1.00 1.58 C ATOM 271 OE1 GLU A 40 76.259 -1.587 -1.051 1.00 1.63 O ATOM 272 OE2 GLU A 40 76.883 -2.845 -2.678 1.00 2.35 O ATOM 0 H GLU A 40 78.855 2.210 0.025 1.00 0.21 H new ATOM 0 HA GLU A 40 80.312 0.624 -1.804 1.00 0.21 H new ATOM 0 HB2 GLU A 40 78.369 -0.069 -0.306 1.00 0.18 H new ATOM 0 HB3 GLU A 40 77.290 0.815 -1.368 1.00 0.18 H new ATOM 0 HG2 GLU A 40 78.109 -0.574 -3.312 1.00 0.97 H new ATOM 0 HG3 GLU A 40 79.121 -1.486 -2.210 1.00 0.97 H new ATOM 279 N VAL A 41 78.316 2.874 -3.123 1.00 0.20 N ATOM 280 CA VAL A 41 78.037 3.593 -4.361 1.00 0.24 C ATOM 281 C VAL A 41 79.345 4.107 -4.964 1.00 0.28 C ATOM 282 O VAL A 41 79.594 3.943 -6.157 1.00 0.31 O ATOM 283 CB VAL A 41 77.076 4.757 -4.073 1.00 0.25 C ATOM 284 CG1 VAL A 41 76.793 5.555 -5.351 1.00 0.30 C ATOM 285 CG2 VAL A 41 75.751 4.208 -3.534 1.00 0.22 C ATOM 0 H VAL A 41 77.856 3.258 -2.297 1.00 0.20 H new ATOM 0 HA VAL A 41 77.566 2.921 -5.079 1.00 0.24 H new ATOM 0 HB VAL A 41 77.542 5.412 -3.337 1.00 0.25 H new ATOM 0 HG11 VAL A 41 76.111 6.374 -5.125 1.00 0.30 H new ATOM 0 HG12 VAL A 41 77.727 5.958 -5.742 1.00 0.30 H new ATOM 0 HG13 VAL A 41 76.340 4.901 -6.096 1.00 0.30 H new ATOM 0 HG21 VAL A 41 75.071 5.035 -3.330 1.00 0.22 H new ATOM 0 HG22 VAL A 41 75.304 3.544 -4.274 1.00 0.22 H new ATOM 0 HG23 VAL A 41 75.934 3.654 -2.614 1.00 0.22 H new ATOM 295 N ASN A 42 80.187 4.706 -4.131 1.00 0.30 N ATOM 296 CA ASN A 42 81.486 5.192 -4.590 1.00 0.35 C ATOM 297 C ASN A 42 82.324 4.061 -5.195 1.00 0.36 C ATOM 298 O ASN A 42 83.095 4.284 -6.127 1.00 0.41 O ATOM 299 CB ASN A 42 82.240 5.834 -3.423 1.00 0.36 C ATOM 300 CG ASN A 42 81.504 7.086 -2.960 1.00 0.37 C ATOM 301 OD1 ASN A 42 81.178 7.219 -1.703 1.00 0.41 O flip ATOM 302 ND2 ASN A 42 81.209 7.967 -3.769 1.00 0.33 N flip ATOM 0 H ASN A 42 79.998 4.867 -3.142 1.00 0.30 H new ATOM 0 HA ASN A 42 81.314 5.936 -5.368 1.00 0.35 H new ATOM 0 HB2 ASN A 42 82.325 5.125 -2.599 1.00 0.36 H new ATOM 0 HB3 ASN A 42 83.254 6.090 -3.730 1.00 0.36 H new ATOM 0 HD21 ASN A 42 81.464 7.863 -4.751 1.00 0.33 H new ATOM 0 HD22 ASN A 42 80.710 8.800 -3.457 1.00 0.33 H new ATOM 309 N ASN A 43 82.168 2.851 -4.664 1.00 0.33 N ATOM 310 CA ASN A 43 82.885 1.686 -5.188 1.00 0.35 C ATOM 311 C ASN A 43 82.194 1.040 -6.400 1.00 0.33 C ATOM 312 O ASN A 43 82.611 -0.031 -6.842 1.00 0.34 O ATOM 313 CB ASN A 43 83.051 0.639 -4.084 1.00 0.33 C ATOM 314 CG ASN A 43 83.922 1.187 -2.957 1.00 0.36 C ATOM 315 OD1 ASN A 43 84.703 2.116 -3.165 1.00 0.40 O ATOM 316 ND2 ASN A 43 83.833 0.663 -1.766 1.00 0.35 N ATOM 0 H ASN A 43 81.555 2.649 -3.874 1.00 0.33 H new ATOM 0 HA ASN A 43 83.856 2.047 -5.528 1.00 0.35 H new ATOM 0 HB2 ASN A 43 82.074 0.356 -3.692 1.00 0.33 H new ATOM 0 HB3 ASN A 43 83.503 -0.264 -4.495 1.00 0.33 H new ATOM 0 HD21 ASN A 43 84.411 1.023 -1.006 1.00 0.35 H new ATOM 0 HD22 ASN A 43 83.186 -0.106 -1.594 1.00 0.35 H new ATOM 323 N ASP A 44 81.142 1.665 -6.929 1.00 0.31 N ATOM 324 CA ASP A 44 80.435 1.148 -8.097 1.00 0.30 C ATOM 325 C ASP A 44 80.076 -0.331 -7.942 1.00 0.26 C ATOM 326 O ASP A 44 80.093 -1.088 -8.914 1.00 0.27 O ATOM 327 CB ASP A 44 81.300 1.346 -9.345 1.00 0.36 C ATOM 328 CG ASP A 44 80.487 1.046 -10.599 1.00 0.37 C ATOM 329 OD1 ASP A 44 79.728 1.908 -11.010 1.00 0.68 O ATOM 330 OD2 ASP A 44 80.636 -0.041 -11.133 1.00 0.74 O ATOM 0 H ASP A 44 80.760 2.537 -6.562 1.00 0.31 H new ATOM 0 HA ASP A 44 79.502 1.702 -8.196 1.00 0.30 H new ATOM 0 HB2 ASP A 44 81.673 2.370 -9.380 1.00 0.36 H new ATOM 0 HB3 ASP A 44 82.170 0.691 -9.301 1.00 0.36 H new ATOM 335 N GLN A 45 79.739 -0.739 -6.721 1.00 0.23 N ATOM 336 CA GLN A 45 79.298 -2.115 -6.486 1.00 0.22 C ATOM 337 C GLN A 45 77.773 -2.266 -6.570 1.00 0.17 C ATOM 338 O GLN A 45 77.272 -3.368 -6.800 1.00 0.17 O ATOM 339 CB GLN A 45 79.800 -2.603 -5.122 1.00 0.26 C ATOM 340 CG GLN A 45 81.331 -2.611 -5.103 1.00 0.32 C ATOM 341 CD GLN A 45 81.876 -3.563 -6.167 1.00 0.62 C ATOM 342 OE1 GLN A 45 81.530 -4.744 -6.182 1.00 0.99 O ATOM 343 NE2 GLN A 45 82.695 -3.108 -7.076 1.00 0.66 N ATOM 0 H GLN A 45 79.761 -0.149 -5.890 1.00 0.23 H new ATOM 0 HA GLN A 45 79.727 -2.729 -7.278 1.00 0.22 H new ATOM 0 HB2 GLN A 45 79.421 -1.955 -4.332 1.00 0.26 H new ATOM 0 HB3 GLN A 45 79.420 -3.605 -4.922 1.00 0.26 H new ATOM 0 HG2 GLN A 45 81.708 -1.604 -5.281 1.00 0.32 H new ATOM 0 HG3 GLN A 45 81.686 -2.915 -4.118 1.00 0.32 H new ATOM 0 HE21 GLN A 45 82.980 -2.129 -7.061 1.00 0.66 H new ATOM 0 HE22 GLN A 45 83.050 -3.732 -7.801 1.00 0.66 H new ATOM 352 N VAL A 46 77.032 -1.171 -6.389 1.00 0.16 N ATOM 353 CA VAL A 46 75.572 -1.227 -6.447 1.00 0.14 C ATOM 354 C VAL A 46 75.106 -1.218 -7.901 1.00 0.14 C ATOM 355 O VAL A 46 75.648 -0.486 -8.728 1.00 0.16 O ATOM 356 CB VAL A 46 74.960 -0.035 -5.700 1.00 0.17 C ATOM 357 CG1 VAL A 46 73.435 -0.172 -5.671 1.00 0.19 C ATOM 358 CG2 VAL A 46 75.485 0.011 -4.261 1.00 0.18 C ATOM 0 H VAL A 46 77.415 -0.244 -6.203 1.00 0.16 H new ATOM 0 HA VAL A 46 75.241 -2.149 -5.969 1.00 0.14 H new ATOM 0 HB VAL A 46 75.239 0.883 -6.217 1.00 0.17 H new ATOM 0 HG11 VAL A 46 73.004 0.676 -5.140 1.00 0.19 H new ATOM 0 HG12 VAL A 46 73.052 -0.194 -6.691 1.00 0.19 H new ATOM 0 HG13 VAL A 46 73.162 -1.096 -5.161 1.00 0.19 H new ATOM 0 HG21 VAL A 46 75.044 0.861 -3.740 1.00 0.18 H new ATOM 0 HG22 VAL A 46 75.215 -0.911 -3.746 1.00 0.18 H new ATOM 0 HG23 VAL A 46 76.570 0.116 -4.273 1.00 0.18 H new ATOM 368 N ARG A 47 74.100 -2.033 -8.211 1.00 0.13 N ATOM 369 CA ARG A 47 73.584 -2.111 -9.575 1.00 0.15 C ATOM 370 C ARG A 47 72.249 -1.380 -9.695 1.00 0.15 C ATOM 371 O ARG A 47 72.051 -0.562 -10.595 1.00 0.17 O ATOM 372 CB ARG A 47 73.396 -3.581 -9.962 1.00 0.15 C ATOM 373 CG ARG A 47 72.981 -3.684 -11.433 1.00 0.17 C ATOM 374 CD ARG A 47 72.679 -5.145 -11.775 1.00 0.18 C ATOM 375 NE ARG A 47 73.874 -5.971 -11.577 1.00 0.21 N ATOM 376 CZ ARG A 47 73.998 -7.218 -12.056 1.00 1.11 C ATOM 377 NH1 ARG A 47 73.047 -7.800 -12.748 1.00 2.22 N ATOM 378 NH2 ARG A 47 75.103 -7.874 -11.827 1.00 1.07 N ATOM 0 H ARG A 47 73.630 -2.643 -7.543 1.00 0.13 H new ATOM 0 HA ARG A 47 74.300 -1.636 -10.245 1.00 0.15 H new ATOM 0 HB2 ARG A 47 74.323 -4.131 -9.797 1.00 0.15 H new ATOM 0 HB3 ARG A 47 72.637 -4.039 -9.328 1.00 0.15 H new ATOM 0 HG2 ARG A 47 72.102 -3.066 -11.618 1.00 0.17 H new ATOM 0 HG3 ARG A 47 73.777 -3.306 -12.074 1.00 0.17 H new ATOM 0 HD2 ARG A 47 71.867 -5.512 -11.148 1.00 0.18 H new ATOM 0 HD3 ARG A 47 72.343 -5.222 -12.809 1.00 0.18 H new ATOM 0 HE ARG A 47 74.652 -5.577 -11.047 1.00 0.21 H new ATOM 0 HH11 ARG A 47 72.177 -7.303 -12.938 1.00 2.22 H new ATOM 0 HH12 ARG A 47 73.178 -8.750 -13.096 1.00 2.22 H new ATOM 0 HH21 ARG A 47 75.854 -7.437 -11.292 1.00 1.07 H new ATOM 0 HH22 ARG A 47 75.216 -8.823 -12.183 1.00 1.07 H new ATOM 392 N GLU A 48 71.340 -1.674 -8.769 1.00 0.14 N ATOM 393 CA GLU A 48 69.993 -1.111 -8.820 1.00 0.14 C ATOM 394 C GLU A 48 69.555 -0.598 -7.452 1.00 0.13 C ATOM 395 O GLU A 48 69.818 -1.232 -6.432 1.00 0.18 O ATOM 396 CB GLU A 48 69.011 -2.185 -9.294 1.00 0.16 C ATOM 397 CG GLU A 48 67.623 -1.566 -9.498 1.00 0.17 C ATOM 398 CD GLU A 48 66.578 -2.618 -9.893 1.00 0.61 C ATOM 399 OE1 GLU A 48 66.910 -3.792 -9.972 1.00 1.08 O ATOM 400 OE2 GLU A 48 65.445 -2.224 -10.115 1.00 0.59 O ATOM 0 H GLU A 48 71.510 -2.295 -7.978 1.00 0.14 H new ATOM 0 HA GLU A 48 70.000 -0.272 -9.515 1.00 0.14 H new ATOM 0 HB2 GLU A 48 69.363 -2.627 -10.226 1.00 0.16 H new ATOM 0 HB3 GLU A 48 68.956 -2.990 -8.561 1.00 0.16 H new ATOM 0 HG2 GLU A 48 67.309 -1.069 -8.580 1.00 0.17 H new ATOM 0 HG3 GLU A 48 67.677 -0.800 -10.272 1.00 0.17 H new ATOM 407 N ALA A 49 68.857 0.536 -7.443 1.00 0.12 N ATOM 408 CA ALA A 49 68.323 1.091 -6.203 1.00 0.13 C ATOM 409 C ALA A 49 66.864 1.509 -6.379 1.00 0.11 C ATOM 410 O ALA A 49 66.543 2.391 -7.176 1.00 0.12 O ATOM 411 CB ALA A 49 69.155 2.300 -5.773 1.00 0.18 C ATOM 0 H ALA A 49 68.649 1.086 -8.277 1.00 0.12 H new ATOM 0 HA ALA A 49 68.374 0.321 -5.433 1.00 0.13 H new ATOM 0 HB1 ALA A 49 68.751 2.709 -4.847 1.00 0.18 H new ATOM 0 HB2 ALA A 49 70.188 1.992 -5.613 1.00 0.18 H new ATOM 0 HB3 ALA A 49 69.120 3.062 -6.552 1.00 0.18 H new ATOM 417 N ARG A 50 65.979 0.838 -5.650 1.00 0.12 N ATOM 418 CA ARG A 50 64.568 1.207 -5.634 1.00 0.13 C ATOM 419 C ARG A 50 64.300 2.188 -4.498 1.00 0.16 C ATOM 420 O ARG A 50 64.747 1.971 -3.373 1.00 0.21 O ATOM 421 CB ARG A 50 63.712 -0.044 -5.429 1.00 0.16 C ATOM 422 CG ARG A 50 63.866 -0.980 -6.630 1.00 0.16 C ATOM 423 CD ARG A 50 62.937 -2.183 -6.460 1.00 0.22 C ATOM 424 NE ARG A 50 63.222 -3.192 -7.486 1.00 1.33 N ATOM 425 CZ ARG A 50 64.300 -3.991 -7.458 1.00 2.05 C ATOM 426 NH1 ARG A 50 65.194 -3.928 -6.500 1.00 2.44 N ATOM 427 NH2 ARG A 50 64.465 -4.859 -8.418 1.00 2.82 N ATOM 0 H ARG A 50 66.213 0.037 -5.063 1.00 0.12 H new ATOM 0 HA ARG A 50 64.314 1.675 -6.585 1.00 0.13 H new ATOM 0 HB2 ARG A 50 64.014 -0.557 -4.516 1.00 0.16 H new ATOM 0 HB3 ARG A 50 62.666 0.236 -5.306 1.00 0.16 H new ATOM 0 HG2 ARG A 50 63.627 -0.449 -7.551 1.00 0.16 H new ATOM 0 HG3 ARG A 50 64.900 -1.314 -6.714 1.00 0.16 H new ATOM 0 HD2 ARG A 50 63.068 -2.615 -5.468 1.00 0.22 H new ATOM 0 HD3 ARG A 50 61.898 -1.862 -6.533 1.00 0.22 H new ATOM 0 HE ARG A 50 62.567 -3.292 -8.261 1.00 1.33 H new ATOM 0 HH11 ARG A 50 65.083 -3.255 -5.742 1.00 2.44 H new ATOM 0 HH12 ARG A 50 66.001 -4.552 -6.513 1.00 2.44 H new ATOM 0 HH21 ARG A 50 63.781 -4.922 -9.172 1.00 2.82 H new ATOM 0 HH22 ARG A 50 65.278 -5.475 -8.414 1.00 2.82 H new ATOM 441 N ILE A 51 63.519 3.227 -4.776 1.00 0.16 N ATOM 442 CA ILE A 51 63.202 4.237 -3.768 1.00 0.18 C ATOM 443 C ILE A 51 61.723 4.178 -3.390 1.00 0.13 C ATOM 444 O ILE A 51 60.846 4.284 -4.248 1.00 0.19 O ATOM 445 CB ILE A 51 63.545 5.629 -4.325 1.00 0.30 C ATOM 446 CG1 ILE A 51 65.031 5.684 -4.693 1.00 0.41 C ATOM 447 CG2 ILE A 51 63.247 6.715 -3.285 1.00 0.34 C ATOM 448 CD1 ILE A 51 65.331 6.988 -5.433 1.00 0.56 C ATOM 0 H ILE A 51 63.094 3.393 -5.688 1.00 0.16 H new ATOM 0 HA ILE A 51 63.791 4.041 -2.872 1.00 0.18 H new ATOM 0 HB ILE A 51 62.934 5.807 -5.210 1.00 0.30 H new ATOM 0 HG12 ILE A 51 65.641 5.617 -3.792 1.00 0.41 H new ATOM 0 HG13 ILE A 51 65.292 4.831 -5.319 1.00 0.41 H new ATOM 0 HG21 ILE A 51 63.496 7.692 -3.698 1.00 0.34 H new ATOM 0 HG22 ILE A 51 62.189 6.690 -3.026 1.00 0.34 H new ATOM 0 HG23 ILE A 51 63.844 6.536 -2.391 1.00 0.34 H new ATOM 0 HD11 ILE A 51 66.389 7.024 -5.693 1.00 0.56 H new ATOM 0 HD12 ILE A 51 64.732 7.036 -6.342 1.00 0.56 H new ATOM 0 HD13 ILE A 51 65.086 7.835 -4.792 1.00 0.56 H new ATOM 460 N ASN A 52 61.464 4.056 -2.093 1.00 0.17 N ATOM 461 CA ASN A 52 60.104 4.117 -1.569 1.00 0.18 C ATOM 462 C ASN A 52 60.104 4.901 -0.262 1.00 0.16 C ATOM 463 O ASN A 52 60.399 4.356 0.803 1.00 0.16 O ATOM 464 CB ASN A 52 59.569 2.703 -1.327 1.00 0.25 C ATOM 465 CG ASN A 52 58.062 2.741 -1.084 1.00 0.34 C ATOM 466 OD1 ASN A 52 57.387 3.688 -1.488 1.00 0.88 O ATOM 467 ND2 ASN A 52 57.491 1.760 -0.442 1.00 0.76 N ATOM 0 H ASN A 52 62.181 3.914 -1.382 1.00 0.17 H new ATOM 0 HA ASN A 52 59.460 4.615 -2.294 1.00 0.18 H new ATOM 0 HB2 ASN A 52 59.790 2.071 -2.187 1.00 0.25 H new ATOM 0 HB3 ASN A 52 60.072 2.259 -0.468 1.00 0.25 H new ATOM 0 HD21 ASN A 52 56.485 1.777 -0.275 1.00 0.76 H new ATOM 0 HD22 ASN A 52 58.050 0.975 -0.107 1.00 0.76 H new ATOM 474 N GLY A 53 59.810 6.194 -0.351 1.00 0.17 N ATOM 475 CA GLY A 53 59.826 7.048 0.831 1.00 0.19 C ATOM 476 C GLY A 53 61.225 7.101 1.439 1.00 0.19 C ATOM 477 O GLY A 53 62.211 7.330 0.737 1.00 0.21 O ATOM 0 H GLY A 53 59.561 6.669 -1.218 1.00 0.17 H new ATOM 0 HA2 GLY A 53 59.502 8.054 0.564 1.00 0.19 H new ATOM 0 HA3 GLY A 53 59.118 6.670 1.568 1.00 0.19 H new ATOM 481 N ARG A 54 61.301 6.888 2.748 1.00 0.19 N ATOM 482 CA ARG A 54 62.582 6.907 3.454 1.00 0.20 C ATOM 483 C ARG A 54 63.403 5.630 3.225 1.00 0.20 C ATOM 484 O ARG A 54 64.606 5.619 3.490 1.00 0.21 O ATOM 485 CB ARG A 54 62.342 7.097 4.953 1.00 0.22 C ATOM 486 CG ARG A 54 63.661 7.438 5.654 1.00 0.24 C ATOM 487 CD ARG A 54 63.399 7.682 7.141 1.00 0.27 C ATOM 488 NE ARG A 54 63.040 6.423 7.798 1.00 0.25 N ATOM 489 CZ ARG A 54 62.267 6.351 8.893 1.00 0.38 C ATOM 490 NH1 ARG A 54 61.776 7.420 9.473 1.00 0.62 N ATOM 491 NH2 ARG A 54 61.996 5.178 9.398 1.00 0.41 N ATOM 0 H ARG A 54 60.494 6.700 3.343 1.00 0.19 H new ATOM 0 HA ARG A 54 63.158 7.740 3.052 1.00 0.20 H new ATOM 0 HB2 ARG A 54 61.617 7.895 5.116 1.00 0.22 H new ATOM 0 HB3 ARG A 54 61.918 6.188 5.380 1.00 0.22 H new ATOM 0 HG2 ARG A 54 64.374 6.623 5.528 1.00 0.24 H new ATOM 0 HG3 ARG A 54 64.107 8.324 5.202 1.00 0.24 H new ATOM 0 HD2 ARG A 54 64.286 8.107 7.610 1.00 0.27 H new ATOM 0 HD3 ARG A 54 62.595 8.408 7.263 1.00 0.27 H new ATOM 0 HE ARG A 54 63.397 5.554 7.402 1.00 0.25 H new ATOM 0 HH11 ARG A 54 61.978 8.345 9.093 1.00 0.62 H new ATOM 0 HH12 ARG A 54 61.192 7.327 10.304 1.00 0.62 H new ATOM 0 HH21 ARG A 54 62.370 4.336 8.961 1.00 0.41 H new ATOM 0 HH22 ARG A 54 61.410 5.104 10.230 1.00 0.41 H new ATOM 505 N GLU A 55 62.771 4.554 2.753 1.00 0.21 N ATOM 506 CA GLU A 55 63.454 3.271 2.628 1.00 0.23 C ATOM 507 C GLU A 55 63.911 3.029 1.193 1.00 0.21 C ATOM 508 O GLU A 55 63.175 3.292 0.245 1.00 0.23 O ATOM 509 CB GLU A 55 62.506 2.149 3.055 1.00 0.25 C ATOM 510 CG GLU A 55 63.263 0.816 3.090 1.00 0.93 C ATOM 511 CD GLU A 55 62.335 -0.359 3.422 1.00 1.83 C ATOM 512 OE1 GLU A 55 61.143 -0.153 3.598 1.00 2.29 O ATOM 513 OE2 GLU A 55 62.839 -1.468 3.494 1.00 2.44 O ATOM 0 H GLU A 55 61.796 4.547 2.454 1.00 0.21 H new ATOM 0 HA GLU A 55 64.334 3.285 3.271 1.00 0.23 H new ATOM 0 HB2 GLU A 55 62.089 2.367 4.038 1.00 0.25 H new ATOM 0 HB3 GLU A 55 61.668 2.084 2.361 1.00 0.25 H new ATOM 0 HG2 GLU A 55 63.738 0.642 2.124 1.00 0.93 H new ATOM 0 HG3 GLU A 55 64.060 0.870 3.832 1.00 0.93 H new ATOM 520 N ILE A 56 65.138 2.542 1.040 1.00 0.18 N ATOM 521 CA ILE A 56 65.646 2.151 -0.271 1.00 0.17 C ATOM 522 C ILE A 56 65.951 0.656 -0.263 1.00 0.15 C ATOM 523 O ILE A 56 66.599 0.159 0.656 1.00 0.13 O ATOM 524 CB ILE A 56 66.930 2.925 -0.602 1.00 0.18 C ATOM 525 CG1 ILE A 56 66.671 4.431 -0.516 1.00 0.20 C ATOM 526 CG2 ILE A 56 67.389 2.579 -2.022 1.00 0.18 C ATOM 527 CD1 ILE A 56 67.997 5.187 -0.647 1.00 0.22 C ATOM 0 H ILE A 56 65.798 2.409 1.806 1.00 0.18 H new ATOM 0 HA ILE A 56 64.892 2.379 -1.025 1.00 0.17 H new ATOM 0 HB ILE A 56 67.703 2.647 0.115 1.00 0.18 H new ATOM 0 HG12 ILE A 56 65.986 4.738 -1.306 1.00 0.20 H new ATOM 0 HG13 ILE A 56 66.194 4.675 0.433 1.00 0.20 H new ATOM 0 HG21 ILE A 56 68.300 3.130 -2.254 1.00 0.18 H new ATOM 0 HG22 ILE A 56 67.584 1.509 -2.091 1.00 0.18 H new ATOM 0 HG23 ILE A 56 66.609 2.852 -2.733 1.00 0.18 H new ATOM 0 HD11 ILE A 56 67.812 6.259 -0.586 1.00 0.22 H new ATOM 0 HD12 ILE A 56 68.668 4.888 0.159 1.00 0.22 H new ATOM 0 HD13 ILE A 56 68.456 4.952 -1.607 1.00 0.22 H new ATOM 539 N ASN A 57 65.488 -0.056 -1.285 1.00 0.16 N ATOM 540 CA ASN A 57 65.819 -1.471 -1.426 1.00 0.16 C ATOM 541 C ASN A 57 66.860 -1.619 -2.528 1.00 0.15 C ATOM 542 O ASN A 57 66.660 -1.133 -3.637 1.00 0.17 O ATOM 543 CB ASN A 57 64.568 -2.276 -1.782 1.00 0.19 C ATOM 544 CG ASN A 57 63.512 -2.111 -0.694 1.00 0.24 C ATOM 545 OD1 ASN A 57 63.836 -2.313 0.553 1.00 1.23 O flip ATOM 546 ND2 ASN A 57 62.360 -1.792 -0.990 1.00 0.96 N flip ATOM 0 H ASN A 57 64.889 0.318 -2.021 1.00 0.16 H new ATOM 0 HA ASN A 57 66.215 -1.850 -0.484 1.00 0.16 H new ATOM 0 HB2 ASN A 57 64.170 -1.940 -2.740 1.00 0.19 H new ATOM 0 HB3 ASN A 57 64.824 -3.330 -1.895 1.00 0.19 H new ATOM 0 HD21 ASN A 57 62.109 -1.635 -1.966 1.00 0.96 H new ATOM 0 HD22 ASN A 57 61.657 -1.685 -0.259 1.00 0.96 H new ATOM 553 N VAL A 58 67.969 -2.287 -2.233 1.00 0.14 N ATOM 554 CA VAL A 58 69.120 -2.275 -3.137 1.00 0.13 C ATOM 555 C VAL A 58 69.514 -3.689 -3.552 1.00 0.11 C ATOM 556 O VAL A 58 69.516 -4.611 -2.736 1.00 0.10 O ATOM 557 CB VAL A 58 70.315 -1.599 -2.450 1.00 0.14 C ATOM 558 CG1 VAL A 58 71.477 -1.465 -3.441 1.00 0.15 C ATOM 559 CG2 VAL A 58 69.931 -0.202 -1.945 1.00 0.16 C ATOM 0 H VAL A 58 68.099 -2.839 -1.385 1.00 0.14 H new ATOM 0 HA VAL A 58 68.838 -1.718 -4.030 1.00 0.13 H new ATOM 0 HB VAL A 58 70.615 -2.216 -1.603 1.00 0.14 H new ATOM 0 HG11 VAL A 58 72.322 -0.985 -2.948 1.00 0.15 H new ATOM 0 HG12 VAL A 58 71.774 -2.454 -3.789 1.00 0.15 H new ATOM 0 HG13 VAL A 58 71.162 -0.861 -4.292 1.00 0.15 H new ATOM 0 HG21 VAL A 58 70.792 0.259 -1.461 1.00 0.16 H new ATOM 0 HG22 VAL A 58 69.614 0.414 -2.786 1.00 0.16 H new ATOM 0 HG23 VAL A 58 69.114 -0.286 -1.228 1.00 0.16 H new ATOM 569 N THR A 59 69.867 -3.835 -4.827 1.00 0.12 N ATOM 570 CA THR A 59 70.407 -5.091 -5.337 1.00 0.12 C ATOM 571 C THR A 59 71.847 -4.876 -5.800 1.00 0.14 C ATOM 572 O THR A 59 72.135 -3.957 -6.569 1.00 0.15 O ATOM 573 CB THR A 59 69.556 -5.583 -6.511 1.00 0.15 C ATOM 574 OG1 THR A 59 68.203 -5.702 -6.094 1.00 0.15 O ATOM 575 CG2 THR A 59 70.065 -6.945 -6.988 1.00 0.17 C ATOM 0 H THR A 59 69.788 -3.097 -5.526 1.00 0.12 H new ATOM 0 HA THR A 59 70.389 -5.839 -4.545 1.00 0.12 H new ATOM 0 HB THR A 59 69.626 -4.868 -7.331 1.00 0.15 H new ATOM 0 HG1 THR A 59 67.656 -6.015 -6.844 1.00 0.15 H new ATOM 0 HG21 THR A 59 69.455 -7.289 -7.823 1.00 0.17 H new ATOM 0 HG22 THR A 59 71.102 -6.853 -7.310 1.00 0.17 H new ATOM 0 HG23 THR A 59 70.000 -7.664 -6.171 1.00 0.17 H new ATOM 583 N LYS A 60 72.750 -5.716 -5.304 1.00 0.15 N ATOM 584 CA LYS A 60 74.160 -5.618 -5.663 1.00 0.20 C ATOM 585 C LYS A 60 74.466 -6.417 -6.923 1.00 0.24 C ATOM 586 O LYS A 60 73.755 -7.363 -7.259 1.00 0.24 O ATOM 587 CB LYS A 60 75.012 -6.157 -4.514 1.00 0.21 C ATOM 588 CG LYS A 60 74.864 -5.242 -3.299 1.00 0.87 C ATOM 589 CD LYS A 60 75.592 -5.860 -2.102 1.00 0.89 C ATOM 590 CE LYS A 60 77.097 -5.909 -2.373 1.00 1.70 C ATOM 591 NZ LYS A 60 77.836 -5.845 -1.080 1.00 1.91 N ATOM 0 H LYS A 60 72.531 -6.471 -4.654 1.00 0.15 H new ATOM 0 HA LYS A 60 74.392 -4.570 -5.852 1.00 0.20 H new ATOM 0 HB2 LYS A 60 74.700 -7.170 -4.260 1.00 0.21 H new ATOM 0 HB3 LYS A 60 76.058 -6.211 -4.817 1.00 0.21 H new ATOM 0 HG2 LYS A 60 75.276 -4.257 -3.520 1.00 0.87 H new ATOM 0 HG3 LYS A 60 73.809 -5.101 -3.063 1.00 0.87 H new ATOM 0 HD2 LYS A 60 75.395 -5.274 -1.204 1.00 0.89 H new ATOM 0 HD3 LYS A 60 75.215 -6.866 -1.916 1.00 0.89 H new ATOM 0 HE2 LYS A 60 77.352 -6.825 -2.905 1.00 1.70 H new ATOM 0 HE3 LYS A 60 77.390 -5.077 -3.013 1.00 1.70 H new ATOM 0 HZ1 LYS A 60 78.859 -5.878 -1.263 1.00 1.91 H new ATOM 0 HZ2 LYS A 60 77.601 -4.959 -0.589 1.00 1.91 H new ATOM 0 HZ3 LYS A 60 77.564 -6.653 -0.485 1.00 1.91 H new ATOM 605 N LYS A 61 75.555 -6.060 -7.598 1.00 0.31 N ATOM 606 CA LYS A 61 75.980 -6.803 -8.781 1.00 0.36 C ATOM 607 C LYS A 61 76.147 -8.296 -8.478 1.00 0.33 C ATOM 608 O LYS A 61 75.935 -9.136 -9.352 1.00 0.35 O ATOM 609 CB LYS A 61 77.303 -6.239 -9.303 1.00 0.46 C ATOM 610 CG LYS A 61 77.094 -4.800 -9.779 1.00 1.13 C ATOM 611 CD LYS A 61 78.388 -4.273 -10.400 1.00 1.08 C ATOM 612 CE LYS A 61 78.215 -2.799 -10.770 1.00 2.17 C ATOM 613 NZ LYS A 61 79.377 -2.352 -11.590 1.00 2.43 N ATOM 0 H LYS A 61 76.153 -5.271 -7.351 1.00 0.31 H new ATOM 0 HA LYS A 61 75.204 -6.693 -9.539 1.00 0.36 H new ATOM 0 HB2 LYS A 61 78.058 -6.267 -8.517 1.00 0.46 H new ATOM 0 HB3 LYS A 61 77.674 -6.854 -10.123 1.00 0.46 H new ATOM 0 HG2 LYS A 61 76.286 -4.762 -10.510 1.00 1.13 H new ATOM 0 HG3 LYS A 61 76.797 -4.169 -8.942 1.00 1.13 H new ATOM 0 HD2 LYS A 61 79.214 -4.388 -9.698 1.00 1.08 H new ATOM 0 HD3 LYS A 61 78.641 -4.854 -11.287 1.00 1.08 H new ATOM 0 HE2 LYS A 61 77.288 -2.659 -11.327 1.00 2.17 H new ATOM 0 HE3 LYS A 61 78.139 -2.193 -9.867 1.00 2.17 H new ATOM 0 HZ1 LYS A 61 79.835 -1.540 -11.129 1.00 2.43 H new ATOM 0 HZ2 LYS A 61 80.060 -3.131 -11.678 1.00 2.43 H new ATOM 0 HZ3 LYS A 61 79.047 -2.072 -12.536 1.00 2.43 H new ATOM 627 N ASP A 62 76.528 -8.626 -7.245 1.00 0.29 N ATOM 628 CA ASP A 62 76.768 -10.020 -6.868 1.00 0.30 C ATOM 629 C ASP A 62 75.480 -10.776 -6.513 1.00 0.28 C ATOM 630 O ASP A 62 75.541 -11.848 -5.910 1.00 0.30 O ATOM 631 CB ASP A 62 77.725 -10.062 -5.674 1.00 0.32 C ATOM 632 CG ASP A 62 78.356 -11.446 -5.551 1.00 0.40 C ATOM 633 OD1 ASP A 62 77.785 -12.279 -4.868 1.00 0.81 O ATOM 634 OD2 ASP A 62 79.403 -11.651 -6.142 1.00 1.11 O ATOM 0 H ASP A 62 76.677 -7.953 -6.493 1.00 0.29 H new ATOM 0 HA ASP A 62 77.203 -10.517 -7.735 1.00 0.30 H new ATOM 0 HB2 ASP A 62 78.504 -9.309 -5.796 1.00 0.32 H new ATOM 0 HB3 ASP A 62 77.186 -9.817 -4.758 1.00 0.32 H new ATOM 639 N SER A 63 74.313 -10.232 -6.877 1.00 0.26 N ATOM 640 CA SER A 63 73.022 -10.881 -6.618 1.00 0.28 C ATOM 641 C SER A 63 72.608 -10.851 -5.140 1.00 0.24 C ATOM 642 O SER A 63 71.507 -11.292 -4.808 1.00 0.26 O ATOM 643 CB SER A 63 73.029 -12.334 -7.110 1.00 0.36 C ATOM 644 OG SER A 63 71.688 -12.789 -7.240 1.00 1.09 O ATOM 0 H SER A 63 74.236 -9.335 -7.357 1.00 0.26 H new ATOM 0 HA SER A 63 72.287 -10.300 -7.175 1.00 0.28 H new ATOM 0 HB2 SER A 63 73.544 -12.404 -8.068 1.00 0.36 H new ATOM 0 HB3 SER A 63 73.574 -12.966 -6.408 1.00 0.36 H new ATOM 0 HG SER A 63 71.179 -12.541 -6.440 1.00 1.09 H new ATOM 650 N ASN A 64 73.466 -10.344 -4.252 1.00 0.20 N ATOM 651 CA ASN A 64 73.105 -10.216 -2.843 1.00 0.18 C ATOM 652 C ASN A 64 72.160 -9.035 -2.652 1.00 0.15 C ATOM 653 O ASN A 64 72.326 -7.995 -3.287 1.00 0.14 O ATOM 654 CB ASN A 64 74.365 -10.004 -2.002 1.00 0.19 C ATOM 655 CG ASN A 64 75.325 -11.173 -2.194 1.00 0.24 C ATOM 656 OD1 ASN A 64 76.522 -10.969 -2.397 1.00 0.85 O ATOM 657 ND2 ASN A 64 74.869 -12.396 -2.143 1.00 0.87 N ATOM 0 H ASN A 64 74.405 -10.019 -4.482 1.00 0.20 H new ATOM 0 HA ASN A 64 72.606 -11.130 -2.522 1.00 0.18 H new ATOM 0 HB2 ASN A 64 74.852 -9.072 -2.290 1.00 0.19 H new ATOM 0 HB3 ASN A 64 74.098 -9.912 -0.949 1.00 0.19 H new ATOM 0 HD21 ASN A 64 75.505 -13.183 -2.271 1.00 0.87 H new ATOM 0 HD22 ASN A 64 73.877 -12.564 -1.975 1.00 0.87 H new ATOM 664 N ARG A 65 71.159 -9.196 -1.789 1.00 0.15 N ATOM 665 CA ARG A 65 70.180 -8.134 -1.562 1.00 0.14 C ATOM 666 C ARG A 65 70.301 -7.559 -0.152 1.00 0.12 C ATOM 667 O ARG A 65 70.618 -8.270 0.805 1.00 0.14 O ATOM 668 CB ARG A 65 68.768 -8.691 -1.760 1.00 0.18 C ATOM 669 CG ARG A 65 68.604 -9.162 -3.206 1.00 0.21 C ATOM 670 CD ARG A 65 67.165 -9.628 -3.434 1.00 0.51 C ATOM 671 NE ARG A 65 67.043 -10.273 -4.744 1.00 1.47 N ATOM 672 CZ ARG A 65 66.904 -9.595 -5.893 1.00 2.00 C ATOM 673 NH1 ARG A 65 66.866 -8.285 -5.932 1.00 2.52 N ATOM 674 NH2 ARG A 65 66.804 -10.261 -7.011 1.00 2.51 N ATOM 0 H ARG A 65 71.005 -10.042 -1.240 1.00 0.15 H new ATOM 0 HA ARG A 65 70.374 -7.335 -2.277 1.00 0.14 H new ATOM 0 HB2 ARG A 65 68.593 -9.520 -1.074 1.00 0.18 H new ATOM 0 HB3 ARG A 65 68.028 -7.925 -1.530 1.00 0.18 H new ATOM 0 HG2 ARG A 65 68.848 -8.351 -3.893 1.00 0.21 H new ATOM 0 HG3 ARG A 65 69.298 -9.976 -3.415 1.00 0.21 H new ATOM 0 HD2 ARG A 65 66.872 -10.325 -2.649 1.00 0.51 H new ATOM 0 HD3 ARG A 65 66.486 -8.777 -3.375 1.00 0.51 H new ATOM 0 HE ARG A 65 67.065 -11.292 -4.784 1.00 1.47 H new ATOM 0 HH11 ARG A 65 66.943 -7.747 -5.069 1.00 2.52 H new ATOM 0 HH12 ARG A 65 66.759 -7.804 -6.825 1.00 2.52 H new ATOM 0 HH21 ARG A 65 66.832 -11.281 -7.002 1.00 2.51 H new ATOM 0 HH22 ARG A 65 66.698 -9.762 -7.894 1.00 2.51 H new ATOM 688 N TYR A 66 70.026 -6.264 -0.027 1.00 0.10 N ATOM 689 CA TYR A 66 70.039 -5.621 1.280 1.00 0.10 C ATOM 690 C TYR A 66 69.078 -4.435 1.321 1.00 0.09 C ATOM 691 O TYR A 66 68.644 -3.935 0.285 1.00 0.10 O ATOM 692 CB TYR A 66 71.462 -5.176 1.642 1.00 0.10 C ATOM 693 CG TYR A 66 71.979 -3.988 0.861 1.00 0.09 C ATOM 694 CD1 TYR A 66 71.705 -2.688 1.304 1.00 0.09 C ATOM 695 CD2 TYR A 66 72.752 -4.187 -0.289 1.00 0.12 C ATOM 696 CE1 TYR A 66 72.204 -1.587 0.597 1.00 0.12 C ATOM 697 CE2 TYR A 66 73.248 -3.086 -0.998 1.00 0.15 C ATOM 698 CZ TYR A 66 72.975 -1.787 -0.554 1.00 0.15 C ATOM 699 OH TYR A 66 73.467 -0.702 -1.250 1.00 0.19 O ATOM 0 H TYR A 66 69.794 -5.647 -0.805 1.00 0.10 H new ATOM 0 HA TYR A 66 69.702 -6.349 2.018 1.00 0.10 H new ATOM 0 HB2 TYR A 66 71.492 -4.934 2.704 1.00 0.10 H new ATOM 0 HB3 TYR A 66 72.139 -6.016 1.488 1.00 0.10 H new ATOM 0 HD1 TYR A 66 71.109 -2.535 2.191 1.00 0.09 H new ATOM 0 HD2 TYR A 66 72.966 -5.189 -0.629 1.00 0.12 H new ATOM 0 HE1 TYR A 66 71.994 -0.584 0.940 1.00 0.12 H new ATOM 0 HE2 TYR A 66 73.841 -3.239 -1.887 1.00 0.15 H new ATOM 0 HH TYR A 66 72.780 -0.005 -1.298 1.00 0.19 H new ATOM 709 N THR A 67 68.754 -3.995 2.532 1.00 0.09 N ATOM 710 CA THR A 67 67.846 -2.867 2.726 1.00 0.10 C ATOM 711 C THR A 67 68.535 -1.783 3.546 1.00 0.09 C ATOM 712 O THR A 67 69.206 -2.074 4.536 1.00 0.10 O ATOM 713 CB THR A 67 66.583 -3.340 3.451 1.00 0.12 C ATOM 714 OG1 THR A 67 65.995 -4.408 2.724 1.00 0.14 O ATOM 715 CG2 THR A 67 65.584 -2.186 3.562 1.00 0.14 C ATOM 0 H THR A 67 69.107 -4.403 3.398 1.00 0.09 H new ATOM 0 HA THR A 67 67.571 -2.458 1.754 1.00 0.10 H new ATOM 0 HB THR A 67 66.848 -3.680 4.452 1.00 0.12 H new ATOM 0 HG1 THR A 67 65.187 -4.713 3.187 1.00 0.14 H new ATOM 0 HG21 THR A 67 64.688 -2.529 4.079 1.00 0.14 H new ATOM 0 HG22 THR A 67 66.035 -1.367 4.122 1.00 0.14 H new ATOM 0 HG23 THR A 67 65.317 -1.839 2.564 1.00 0.14 H new ATOM 723 N THR A 68 68.365 -0.529 3.138 1.00 0.09 N ATOM 724 CA THR A 68 69.000 0.585 3.844 1.00 0.09 C ATOM 725 C THR A 68 67.991 1.685 4.165 1.00 0.11 C ATOM 726 O THR A 68 67.090 1.963 3.377 1.00 0.14 O ATOM 727 CB THR A 68 70.140 1.153 2.992 1.00 0.10 C ATOM 728 OG1 THR A 68 70.777 2.206 3.700 1.00 0.11 O ATOM 729 CG2 THR A 68 69.596 1.680 1.661 1.00 0.12 C ATOM 0 H THR A 68 67.801 -0.258 2.333 1.00 0.09 H new ATOM 0 HA THR A 68 69.399 0.209 4.786 1.00 0.09 H new ATOM 0 HB THR A 68 70.860 0.361 2.787 1.00 0.10 H new ATOM 0 HG1 THR A 68 71.108 1.869 4.559 1.00 0.11 H new ATOM 0 HG21 THR A 68 70.416 2.081 1.066 1.00 0.12 H new ATOM 0 HG22 THR A 68 69.116 0.867 1.117 1.00 0.12 H new ATOM 0 HG23 THR A 68 68.868 2.468 1.852 1.00 0.12 H new ATOM 737 N TYR A 69 68.156 2.308 5.329 1.00 0.09 N ATOM 738 CA TYR A 69 67.289 3.412 5.727 1.00 0.10 C ATOM 739 C TYR A 69 68.026 4.740 5.585 1.00 0.10 C ATOM 740 O TYR A 69 69.207 4.838 5.916 1.00 0.09 O ATOM 741 CB TYR A 69 66.849 3.232 7.181 1.00 0.12 C ATOM 742 CG TYR A 69 66.079 1.955 7.425 1.00 0.16 C ATOM 743 CD1 TYR A 69 66.759 0.785 7.781 1.00 0.26 C ATOM 744 CD2 TYR A 69 64.685 1.944 7.297 1.00 0.16 C ATOM 745 CE1 TYR A 69 66.044 -0.397 8.009 1.00 0.30 C ATOM 746 CE2 TYR A 69 63.971 0.763 7.525 1.00 0.20 C ATOM 747 CZ TYR A 69 64.650 -0.408 7.881 1.00 0.24 C ATOM 748 OH TYR A 69 63.946 -1.574 8.106 1.00 0.29 O ATOM 0 H TYR A 69 68.878 2.069 6.009 1.00 0.09 H new ATOM 0 HA TYR A 69 66.413 3.416 5.078 1.00 0.10 H new ATOM 0 HB2 TYR A 69 67.730 3.244 7.823 1.00 0.12 H new ATOM 0 HB3 TYR A 69 66.231 4.081 7.473 1.00 0.12 H new ATOM 0 HD1 TYR A 69 67.834 0.794 7.880 1.00 0.26 H new ATOM 0 HD2 TYR A 69 64.161 2.847 7.022 1.00 0.16 H new ATOM 0 HE1 TYR A 69 66.568 -1.300 8.284 1.00 0.30 H new ATOM 0 HE2 TYR A 69 62.896 0.755 7.426 1.00 0.20 H new ATOM 0 HH TYR A 69 62.989 -1.408 7.976 1.00 0.29 H new ATOM 758 N ILE A 70 67.328 5.759 5.091 1.00 0.12 N ATOM 759 CA ILE A 70 67.936 7.078 4.941 1.00 0.13 C ATOM 760 C ILE A 70 67.603 7.944 6.163 1.00 0.13 C ATOM 761 O ILE A 70 66.435 8.307 6.326 1.00 0.16 O ATOM 762 CB ILE A 70 67.398 7.796 3.694 1.00 0.17 C ATOM 763 CG1 ILE A 70 67.442 6.893 2.454 1.00 0.18 C ATOM 764 CG2 ILE A 70 68.262 9.029 3.427 1.00 0.19 C ATOM 765 CD1 ILE A 70 66.654 7.545 1.314 1.00 0.34 C ATOM 0 H ILE A 70 66.355 5.699 4.792 1.00 0.12 H new ATOM 0 HA ILE A 70 69.013 6.937 4.845 1.00 0.13 H new ATOM 0 HB ILE A 70 66.360 8.070 3.882 1.00 0.17 H new ATOM 0 HG12 ILE A 70 68.475 6.729 2.148 1.00 0.18 H new ATOM 0 HG13 ILE A 70 67.020 5.916 2.688 1.00 0.18 H new ATOM 0 HG21 ILE A 70 67.891 9.549 2.544 1.00 0.19 H new ATOM 0 HG22 ILE A 70 68.218 9.697 4.287 1.00 0.19 H new ATOM 0 HG23 ILE A 70 69.294 8.721 3.260 1.00 0.19 H new ATOM 0 HD11 ILE A 70 66.687 6.902 0.435 1.00 0.34 H new ATOM 0 HD12 ILE A 70 65.618 7.686 1.622 1.00 0.34 H new ATOM 0 HD13 ILE A 70 67.096 8.512 1.073 1.00 0.34 H new ATOM 777 N PRO A 71 68.549 8.291 7.017 1.00 0.13 N ATOM 778 CA PRO A 71 68.237 9.126 8.221 1.00 0.14 C ATOM 779 C PRO A 71 67.550 10.441 7.850 1.00 0.14 C ATOM 780 O PRO A 71 66.605 10.863 8.518 1.00 0.14 O ATOM 781 CB PRO A 71 69.593 9.371 8.900 1.00 0.16 C ATOM 782 CG PRO A 71 70.636 8.943 7.923 1.00 0.18 C ATOM 783 CD PRO A 71 69.978 7.927 6.993 1.00 0.16 C ATOM 0 HA PRO A 71 67.534 8.620 8.883 1.00 0.14 H new ATOM 0 HB2 PRO A 71 69.713 10.423 9.160 1.00 0.16 H new ATOM 0 HB3 PRO A 71 69.672 8.802 9.827 1.00 0.16 H new ATOM 0 HG2 PRO A 71 71.011 9.797 7.359 1.00 0.18 H new ATOM 0 HG3 PRO A 71 71.489 8.501 8.437 1.00 0.18 H new ATOM 0 HD2 PRO A 71 70.388 7.986 5.985 1.00 0.16 H new ATOM 0 HD3 PRO A 71 70.135 6.906 7.342 1.00 0.16 H new ATOM 791 N VAL A 72 68.022 11.084 6.786 1.00 0.16 N ATOM 792 CA VAL A 72 67.401 12.314 6.306 1.00 0.19 C ATOM 793 C VAL A 72 67.370 12.323 4.781 1.00 0.21 C ATOM 794 O VAL A 72 68.256 11.766 4.135 1.00 0.30 O ATOM 795 CB VAL A 72 68.172 13.533 6.820 1.00 0.20 C ATOM 796 CG1 VAL A 72 68.123 13.561 8.348 1.00 1.34 C ATOM 797 CG2 VAL A 72 69.630 13.448 6.363 1.00 1.40 C ATOM 0 H VAL A 72 68.828 10.776 6.242 1.00 0.16 H new ATOM 0 HA VAL A 72 66.379 12.360 6.683 1.00 0.19 H new ATOM 0 HB VAL A 72 67.718 14.441 6.422 1.00 0.20 H new ATOM 0 HG11 VAL A 72 68.672 14.429 8.714 1.00 1.34 H new ATOM 0 HG12 VAL A 72 67.086 13.622 8.678 1.00 1.34 H new ATOM 0 HG13 VAL A 72 68.576 12.652 8.743 1.00 1.34 H new ATOM 0 HG21 VAL A 72 70.177 14.316 6.730 1.00 1.40 H new ATOM 0 HG22 VAL A 72 70.083 12.539 6.759 1.00 1.40 H new ATOM 0 HG23 VAL A 72 69.669 13.428 5.274 1.00 1.40 H new ATOM 807 N GLN A 73 66.359 12.971 4.208 1.00 0.34 N ATOM 808 CA GLN A 73 66.222 13.009 2.757 1.00 0.41 C ATOM 809 C GLN A 73 67.417 13.715 2.124 1.00 0.28 C ATOM 810 O GLN A 73 67.772 14.826 2.516 1.00 0.37 O ATOM 811 CB GLN A 73 64.933 13.737 2.371 1.00 0.66 C ATOM 812 CG GLN A 73 63.726 12.934 2.863 1.00 1.37 C ATOM 813 CD GLN A 73 62.427 13.680 2.567 1.00 1.56 C ATOM 814 OE1 GLN A 73 62.436 14.889 2.325 1.00 1.56 O ATOM 815 NE2 GLN A 73 61.298 13.025 2.571 1.00 2.32 N ATOM 0 H GLN A 73 65.632 13.471 4.720 1.00 0.34 H new ATOM 0 HA GLN A 73 66.183 11.984 2.389 1.00 0.41 H new ATOM 0 HB2 GLN A 73 64.922 14.735 2.808 1.00 0.66 H new ATOM 0 HB3 GLN A 73 64.883 13.862 1.289 1.00 0.66 H new ATOM 0 HG2 GLN A 73 63.710 11.958 2.378 1.00 1.37 H new ATOM 0 HG3 GLN A 73 63.813 12.756 3.935 1.00 1.37 H new ATOM 0 HE21 GLN A 73 61.289 12.025 2.771 1.00 2.32 H new ATOM 0 HE22 GLN A 73 60.424 13.513 2.374 1.00 2.32 H new ATOM 824 N ASP A 74 68.032 13.060 1.143 1.00 0.27 N ATOM 825 CA ASP A 74 69.190 13.623 0.455 1.00 0.39 C ATOM 826 C ASP A 74 68.884 13.803 -1.038 1.00 0.34 C ATOM 827 O ASP A 74 69.116 12.883 -1.825 1.00 0.32 O ATOM 828 CB ASP A 74 70.384 12.679 0.637 1.00 0.60 C ATOM 829 CG ASP A 74 71.691 13.465 0.630 1.00 1.00 C ATOM 830 OD1 ASP A 74 71.891 14.238 -0.293 1.00 1.52 O ATOM 831 OD2 ASP A 74 72.472 13.281 1.549 1.00 1.61 O ATOM 0 H ASP A 74 67.748 12.140 0.807 1.00 0.27 H new ATOM 0 HA ASP A 74 69.426 14.600 0.878 1.00 0.39 H new ATOM 0 HB2 ASP A 74 70.285 12.135 1.576 1.00 0.60 H new ATOM 0 HB3 ASP A 74 70.394 11.937 -0.162 1.00 0.60 H new ATOM 836 N PRO A 75 68.364 14.940 -1.454 1.00 0.36 N ATOM 837 CA PRO A 75 68.044 15.172 -2.901 1.00 0.36 C ATOM 838 C PRO A 75 69.271 15.027 -3.799 1.00 0.29 C ATOM 839 O PRO A 75 69.157 14.637 -4.962 1.00 0.30 O ATOM 840 CB PRO A 75 67.515 16.608 -2.942 1.00 0.47 C ATOM 841 CG PRO A 75 67.035 16.877 -1.559 1.00 0.53 C ATOM 842 CD PRO A 75 68.000 16.123 -0.649 1.00 0.45 C ATOM 0 HA PRO A 75 67.329 14.439 -3.274 1.00 0.36 H new ATOM 0 HB2 PRO A 75 68.297 17.309 -3.232 1.00 0.47 H new ATOM 0 HB3 PRO A 75 66.708 16.712 -3.668 1.00 0.47 H new ATOM 0 HG2 PRO A 75 67.040 17.945 -1.341 1.00 0.53 H new ATOM 0 HG3 PRO A 75 66.011 16.529 -1.422 1.00 0.53 H new ATOM 0 HD2 PRO A 75 68.874 16.726 -0.400 1.00 0.45 H new ATOM 0 HD3 PRO A 75 67.529 15.841 0.292 1.00 0.45 H new ATOM 850 N LYS A 76 70.442 15.343 -3.255 1.00 0.26 N ATOM 851 CA LYS A 76 71.684 15.247 -4.016 1.00 0.26 C ATOM 852 C LYS A 76 71.977 13.806 -4.438 1.00 0.22 C ATOM 853 O LYS A 76 72.542 13.566 -5.507 1.00 0.22 O ATOM 854 CB LYS A 76 72.848 15.792 -3.185 1.00 0.28 C ATOM 855 CG LYS A 76 74.119 15.834 -4.036 1.00 0.36 C ATOM 856 CD LYS A 76 75.256 16.476 -3.235 1.00 0.82 C ATOM 857 CE LYS A 76 75.666 15.561 -2.078 1.00 0.97 C ATOM 858 NZ LYS A 76 74.835 15.867 -0.880 1.00 1.84 N ATOM 0 H LYS A 76 70.558 15.666 -2.295 1.00 0.26 H new ATOM 0 HA LYS A 76 71.568 15.844 -4.921 1.00 0.26 H new ATOM 0 HB2 LYS A 76 72.610 16.792 -2.821 1.00 0.28 H new ATOM 0 HB3 LYS A 76 73.007 15.163 -2.309 1.00 0.28 H new ATOM 0 HG2 LYS A 76 74.399 14.825 -4.339 1.00 0.36 H new ATOM 0 HG3 LYS A 76 73.938 16.402 -4.949 1.00 0.36 H new ATOM 0 HD2 LYS A 76 76.111 16.659 -3.885 1.00 0.82 H new ATOM 0 HD3 LYS A 76 74.937 17.444 -2.848 1.00 0.82 H new ATOM 0 HE2 LYS A 76 75.539 14.517 -2.364 1.00 0.97 H new ATOM 0 HE3 LYS A 76 76.722 15.702 -1.846 1.00 0.97 H new ATOM 0 HZ1 LYS A 76 75.455 16.067 -0.069 1.00 1.84 H new ATOM 0 HZ2 LYS A 76 74.240 16.697 -1.073 1.00 1.84 H new ATOM 0 HZ3 LYS A 76 74.230 15.051 -0.660 1.00 1.84 H new ATOM 872 N LEU A 77 71.580 12.843 -3.609 1.00 0.20 N ATOM 873 CA LEU A 77 71.901 11.445 -3.873 1.00 0.20 C ATOM 874 C LEU A 77 71.367 11.010 -5.235 1.00 0.19 C ATOM 875 O LEU A 77 72.030 10.268 -5.956 1.00 0.19 O ATOM 876 CB LEU A 77 71.304 10.558 -2.778 1.00 0.23 C ATOM 877 CG LEU A 77 71.769 9.113 -2.972 1.00 0.25 C ATOM 878 CD1 LEU A 77 73.259 9.007 -2.639 1.00 0.26 C ATOM 879 CD2 LEU A 77 70.975 8.194 -2.041 1.00 0.27 C ATOM 0 H LEU A 77 71.041 13.004 -2.758 1.00 0.20 H new ATOM 0 HA LEU A 77 72.986 11.339 -3.878 1.00 0.20 H new ATOM 0 HB2 LEU A 77 71.610 10.920 -1.797 1.00 0.23 H new ATOM 0 HB3 LEU A 77 70.216 10.607 -2.810 1.00 0.23 H new ATOM 0 HG LEU A 77 71.605 8.815 -4.007 1.00 0.25 H new ATOM 0 HD11 LEU A 77 73.590 7.978 -2.777 1.00 0.26 H new ATOM 0 HD12 LEU A 77 73.827 9.663 -3.299 1.00 0.26 H new ATOM 0 HD13 LEU A 77 73.422 9.305 -1.603 1.00 0.26 H new ATOM 0 HD21 LEU A 77 71.305 7.164 -2.178 1.00 0.27 H new ATOM 0 HD22 LEU A 77 71.141 8.494 -1.006 1.00 0.27 H new ATOM 0 HD23 LEU A 77 69.913 8.269 -2.275 1.00 0.27 H new ATOM 891 N LEU A 78 70.182 11.494 -5.595 1.00 0.20 N ATOM 892 CA LEU A 78 69.565 11.093 -6.854 1.00 0.24 C ATOM 893 C LEU A 78 70.465 11.464 -8.026 1.00 0.21 C ATOM 894 O LEU A 78 70.755 10.639 -8.893 1.00 0.22 O ATOM 895 CB LEU A 78 68.206 11.779 -7.013 1.00 0.31 C ATOM 896 CG LEU A 78 67.300 11.421 -5.831 1.00 0.37 C ATOM 897 CD1 LEU A 78 65.988 12.198 -5.942 1.00 0.45 C ATOM 898 CD2 LEU A 78 66.999 9.920 -5.846 1.00 0.47 C ATOM 0 H LEU A 78 69.637 12.155 -5.042 1.00 0.20 H new ATOM 0 HA LEU A 78 69.424 10.012 -6.843 1.00 0.24 H new ATOM 0 HB2 LEU A 78 68.338 12.860 -7.067 1.00 0.31 H new ATOM 0 HB3 LEU A 78 67.739 11.468 -7.948 1.00 0.31 H new ATOM 0 HG LEU A 78 67.805 11.681 -4.900 1.00 0.37 H new ATOM 0 HD11 LEU A 78 65.342 11.944 -5.101 1.00 0.45 H new ATOM 0 HD12 LEU A 78 66.196 13.268 -5.929 1.00 0.45 H new ATOM 0 HD13 LEU A 78 65.488 11.937 -6.875 1.00 0.45 H new ATOM 0 HD21 LEU A 78 66.354 9.670 -5.003 1.00 0.47 H new ATOM 0 HD22 LEU A 78 66.497 9.659 -6.777 1.00 0.47 H new ATOM 0 HD23 LEU A 78 67.932 9.361 -5.768 1.00 0.47 H new ATOM 910 N ASP A 79 70.947 12.701 -8.021 1.00 0.20 N ATOM 911 CA ASP A 79 71.801 13.177 -9.104 1.00 0.23 C ATOM 912 C ASP A 79 73.065 12.330 -9.207 1.00 0.22 C ATOM 913 O ASP A 79 73.514 12.003 -10.305 1.00 0.25 O ATOM 914 CB ASP A 79 72.177 14.642 -8.871 1.00 0.24 C ATOM 915 CG ASP A 79 70.933 15.526 -8.928 1.00 0.87 C ATOM 916 OD1 ASP A 79 70.022 15.196 -9.670 1.00 1.83 O ATOM 917 OD2 ASP A 79 70.908 16.521 -8.223 1.00 0.84 O ATOM 0 H ASP A 79 70.764 13.387 -7.288 1.00 0.20 H new ATOM 0 HA ASP A 79 71.248 13.091 -10.039 1.00 0.23 H new ATOM 0 HB2 ASP A 79 72.663 14.750 -7.901 1.00 0.24 H new ATOM 0 HB3 ASP A 79 72.895 14.964 -9.625 1.00 0.24 H new ATOM 922 N ASN A 80 73.625 11.958 -8.061 1.00 0.20 N ATOM 923 CA ASN A 80 74.841 11.152 -8.049 1.00 0.22 C ATOM 924 C ASN A 80 74.614 9.817 -8.755 1.00 0.23 C ATOM 925 O ASN A 80 75.383 9.430 -9.635 1.00 0.26 O ATOM 926 CB ASN A 80 75.274 10.895 -6.604 1.00 0.22 C ATOM 927 CG ASN A 80 76.667 10.278 -6.578 1.00 0.27 C ATOM 928 OD1 ASN A 80 76.814 9.082 -6.320 1.00 0.64 O ATOM 929 ND2 ASN A 80 77.706 11.025 -6.833 1.00 0.66 N ATOM 0 H ASN A 80 73.262 12.198 -7.138 1.00 0.20 H new ATOM 0 HA ASN A 80 75.622 11.699 -8.578 1.00 0.22 H new ATOM 0 HB2 ASN A 80 75.271 11.830 -6.043 1.00 0.22 H new ATOM 0 HB3 ASN A 80 74.563 10.228 -6.116 1.00 0.22 H new ATOM 0 HD21 ASN A 80 78.642 10.619 -6.819 1.00 0.66 H new ATOM 0 HD22 ASN A 80 77.583 12.015 -7.046 1.00 0.66 H new ATOM 936 N LEU A 81 73.537 9.127 -8.391 1.00 0.20 N ATOM 937 CA LEU A 81 73.248 7.823 -8.979 1.00 0.21 C ATOM 938 C LEU A 81 73.116 7.919 -10.494 1.00 0.24 C ATOM 939 O LEU A 81 73.521 7.001 -11.206 1.00 0.27 O ATOM 940 CB LEU A 81 71.954 7.255 -8.390 1.00 0.20 C ATOM 941 CG LEU A 81 72.093 7.098 -6.874 1.00 0.20 C ATOM 942 CD1 LEU A 81 70.754 6.654 -6.283 1.00 0.19 C ATOM 943 CD2 LEU A 81 73.154 6.040 -6.561 1.00 0.24 C ATOM 0 H LEU A 81 72.857 9.444 -7.700 1.00 0.20 H new ATOM 0 HA LEU A 81 74.080 7.159 -8.745 1.00 0.21 H new ATOM 0 HB2 LEU A 81 71.119 7.917 -8.620 1.00 0.20 H new ATOM 0 HB3 LEU A 81 71.731 6.290 -8.845 1.00 0.20 H new ATOM 0 HG LEU A 81 72.390 8.053 -6.440 1.00 0.20 H new ATOM 0 HD11 LEU A 81 70.852 6.542 -5.203 1.00 0.19 H new ATOM 0 HD12 LEU A 81 69.993 7.403 -6.502 1.00 0.19 H new ATOM 0 HD13 LEU A 81 70.461 5.700 -6.722 1.00 0.19 H new ATOM 0 HD21 LEU A 81 73.251 5.930 -5.481 1.00 0.24 H new ATOM 0 HD22 LEU A 81 72.857 5.086 -6.997 1.00 0.24 H new ATOM 0 HD23 LEU A 81 74.111 6.349 -6.982 1.00 0.24 H new ATOM 955 N LEU A 82 72.547 9.018 -10.985 1.00 0.25 N ATOM 956 CA LEU A 82 72.395 9.188 -12.428 1.00 0.29 C ATOM 957 C LEU A 82 73.752 9.336 -13.111 1.00 0.32 C ATOM 958 O LEU A 82 74.012 8.682 -14.120 1.00 0.36 O ATOM 959 CB LEU A 82 71.518 10.404 -12.738 1.00 0.30 C ATOM 960 CG LEU A 82 70.133 10.221 -12.114 1.00 0.29 C ATOM 961 CD1 LEU A 82 69.308 11.491 -12.326 1.00 0.32 C ATOM 962 CD2 LEU A 82 69.419 9.042 -12.780 1.00 0.32 C ATOM 0 H LEU A 82 72.191 9.788 -10.420 1.00 0.25 H new ATOM 0 HA LEU A 82 71.910 8.293 -12.818 1.00 0.29 H new ATOM 0 HB2 LEU A 82 71.985 11.309 -12.349 1.00 0.30 H new ATOM 0 HB3 LEU A 82 71.426 10.531 -13.817 1.00 0.30 H new ATOM 0 HG LEU A 82 70.242 10.025 -11.047 1.00 0.29 H new ATOM 0 HD11 LEU A 82 68.321 11.362 -11.882 1.00 0.32 H new ATOM 0 HD12 LEU A 82 69.811 12.335 -11.854 1.00 0.32 H new ATOM 0 HD13 LEU A 82 69.203 11.683 -13.394 1.00 0.32 H new ATOM 0 HD21 LEU A 82 68.433 8.914 -12.333 1.00 0.32 H new ATOM 0 HD22 LEU A 82 69.311 9.237 -13.847 1.00 0.32 H new ATOM 0 HD23 LEU A 82 70.003 8.134 -12.635 1.00 0.32 H new ATOM 974 N THR A 83 74.637 10.150 -12.538 1.00 0.32 N ATOM 975 CA THR A 83 75.974 10.324 -13.106 1.00 0.36 C ATOM 976 C THR A 83 76.739 8.999 -13.165 1.00 0.37 C ATOM 977 O THR A 83 77.537 8.777 -14.077 1.00 0.41 O ATOM 978 CB THR A 83 76.761 11.331 -12.266 1.00 0.36 C ATOM 979 OG1 THR A 83 76.006 12.526 -12.132 1.00 0.40 O ATOM 980 CG2 THR A 83 78.094 11.644 -12.952 1.00 0.32 C ATOM 0 H THR A 83 74.457 10.693 -11.693 1.00 0.32 H new ATOM 0 HA THR A 83 75.860 10.693 -14.125 1.00 0.36 H new ATOM 0 HB THR A 83 76.953 10.908 -11.280 1.00 0.36 H new ATOM 0 HG1 THR A 83 75.322 12.405 -11.441 1.00 0.40 H new ATOM 0 HG21 THR A 83 78.653 12.362 -12.351 1.00 0.32 H new ATOM 0 HG22 THR A 83 78.674 10.727 -13.055 1.00 0.32 H new ATOM 0 HG23 THR A 83 77.905 12.066 -13.939 1.00 0.32 H new ATOM 988 N LYS A 84 76.496 8.125 -12.193 1.00 0.34 N ATOM 989 CA LYS A 84 77.154 6.819 -12.144 1.00 0.36 C ATOM 990 C LYS A 84 76.500 5.769 -13.056 1.00 0.36 C ATOM 991 O LYS A 84 76.974 4.635 -13.114 1.00 0.37 O ATOM 992 CB LYS A 84 77.194 6.312 -10.703 1.00 0.35 C ATOM 993 CG LYS A 84 78.057 7.256 -9.863 1.00 0.38 C ATOM 994 CD LYS A 84 78.193 6.709 -8.441 1.00 1.08 C ATOM 995 CE LYS A 84 78.957 7.715 -7.577 1.00 1.07 C ATOM 996 NZ LYS A 84 80.423 7.503 -7.749 1.00 2.15 N ATOM 0 H LYS A 84 75.847 8.296 -11.425 1.00 0.34 H new ATOM 0 HA LYS A 84 78.166 6.965 -12.521 1.00 0.36 H new ATOM 0 HB2 LYS A 84 76.185 6.262 -10.294 1.00 0.35 H new ATOM 0 HB3 LYS A 84 77.602 5.302 -10.671 1.00 0.35 H new ATOM 0 HG2 LYS A 84 79.042 7.363 -10.317 1.00 0.38 H new ATOM 0 HG3 LYS A 84 77.608 8.249 -9.839 1.00 0.38 H new ATOM 0 HD2 LYS A 84 77.207 6.524 -8.016 1.00 1.08 H new ATOM 0 HD3 LYS A 84 78.718 5.754 -8.456 1.00 1.08 H new ATOM 0 HE2 LYS A 84 78.690 8.733 -7.862 1.00 1.07 H new ATOM 0 HE3 LYS A 84 78.681 7.594 -6.529 1.00 1.07 H new ATOM 0 HZ1 LYS A 84 80.944 8.186 -7.162 1.00 2.15 H new ATOM 0 HZ2 LYS A 84 80.671 6.536 -7.457 1.00 2.15 H new ATOM 0 HZ3 LYS A 84 80.679 7.639 -8.748 1.00 2.15 H new ATOM 1010 N ASN A 85 75.414 6.122 -13.745 1.00 0.35 N ATOM 1011 CA ASN A 85 74.708 5.177 -14.605 1.00 0.36 C ATOM 1012 C ASN A 85 74.160 4.007 -13.787 1.00 0.33 C ATOM 1013 O ASN A 85 74.226 2.850 -14.206 1.00 0.35 O ATOM 1014 CB ASN A 85 75.636 4.666 -15.713 1.00 0.42 C ATOM 1015 CG ASN A 85 76.231 5.841 -16.483 1.00 0.43 C ATOM 1016 OD1 ASN A 85 77.434 5.871 -16.738 1.00 0.85 O ATOM 1017 ND2 ASN A 85 75.454 6.815 -16.872 1.00 0.94 N ATOM 0 H ASN A 85 75.006 7.056 -13.723 1.00 0.35 H new ATOM 0 HA ASN A 85 73.868 5.696 -15.066 1.00 0.36 H new ATOM 0 HB2 ASN A 85 76.434 4.063 -15.280 1.00 0.42 H new ATOM 0 HB3 ASN A 85 75.081 4.019 -16.393 1.00 0.42 H new ATOM 0 HD21 ASN A 85 75.844 7.603 -17.389 1.00 0.94 H new ATOM 0 HD22 ASN A 85 74.457 6.788 -16.659 1.00 0.94 H new ATOM 1024 N VAL A 86 73.609 4.318 -12.618 1.00 0.30 N ATOM 1025 CA VAL A 86 72.989 3.297 -11.780 1.00 0.26 C ATOM 1026 C VAL A 86 71.482 3.283 -12.020 1.00 0.23 C ATOM 1027 O VAL A 86 70.865 4.341 -12.151 1.00 0.26 O ATOM 1028 CB VAL A 86 73.276 3.582 -10.299 1.00 0.26 C ATOM 1029 CG1 VAL A 86 72.698 2.460 -9.433 1.00 0.24 C ATOM 1030 CG2 VAL A 86 74.788 3.659 -10.069 1.00 0.30 C ATOM 0 H VAL A 86 73.579 5.261 -12.231 1.00 0.30 H new ATOM 0 HA VAL A 86 73.406 2.324 -12.039 1.00 0.26 H new ATOM 0 HB VAL A 86 72.814 4.531 -10.027 1.00 0.26 H new ATOM 0 HG11 VAL A 86 72.905 2.668 -8.383 1.00 0.24 H new ATOM 0 HG12 VAL A 86 71.620 2.401 -9.586 1.00 0.24 H new ATOM 0 HG13 VAL A 86 73.157 1.512 -9.712 1.00 0.24 H new ATOM 0 HG21 VAL A 86 74.986 3.861 -9.016 1.00 0.30 H new ATOM 0 HG22 VAL A 86 75.247 2.711 -10.349 1.00 0.30 H new ATOM 0 HG23 VAL A 86 75.208 4.460 -10.678 1.00 0.30 H new ATOM 1040 N LYS A 87 70.892 2.091 -12.078 1.00 0.21 N ATOM 1041 CA LYS A 87 69.463 1.981 -12.353 1.00 0.23 C ATOM 1042 C LYS A 87 68.661 2.542 -11.184 1.00 0.21 C ATOM 1043 O LYS A 87 68.926 2.213 -10.030 1.00 0.23 O ATOM 1044 CB LYS A 87 69.079 0.518 -12.588 1.00 0.24 C ATOM 1045 CG LYS A 87 67.618 0.439 -13.032 1.00 0.30 C ATOM 1046 CD LYS A 87 67.206 -1.025 -13.186 1.00 0.86 C ATOM 1047 CE LYS A 87 65.798 -1.100 -13.779 1.00 1.03 C ATOM 1048 NZ LYS A 87 65.874 -0.958 -15.260 1.00 1.92 N ATOM 0 H LYS A 87 71.372 1.202 -11.941 1.00 0.21 H new ATOM 0 HA LYS A 87 69.236 2.555 -13.251 1.00 0.23 H new ATOM 0 HB2 LYS A 87 69.725 0.079 -13.348 1.00 0.24 H new ATOM 0 HB3 LYS A 87 69.224 -0.058 -11.674 1.00 0.24 H new ATOM 0 HG2 LYS A 87 66.978 0.932 -12.300 1.00 0.30 H new ATOM 0 HG3 LYS A 87 67.486 0.966 -13.977 1.00 0.30 H new ATOM 0 HD2 LYS A 87 67.912 -1.546 -13.832 1.00 0.86 H new ATOM 0 HD3 LYS A 87 67.231 -1.525 -12.218 1.00 0.86 H new ATOM 0 HE2 LYS A 87 65.332 -2.050 -13.518 1.00 1.03 H new ATOM 0 HE3 LYS A 87 65.173 -0.312 -13.359 1.00 1.03 H new ATOM 0 HZ1 LYS A 87 64.917 -1.009 -15.663 1.00 1.92 H new ATOM 0 HZ2 LYS A 87 66.302 -0.041 -15.499 1.00 1.92 H new ATOM 0 HZ3 LYS A 87 66.456 -1.725 -15.653 1.00 1.92 H new ATOM 1062 N VAL A 88 67.654 3.357 -11.486 1.00 0.22 N ATOM 1063 CA VAL A 88 66.852 3.990 -10.439 1.00 0.20 C ATOM 1064 C VAL A 88 65.365 3.751 -10.691 1.00 0.21 C ATOM 1065 O VAL A 88 64.870 3.951 -11.801 1.00 0.25 O ATOM 1066 CB VAL A 88 67.138 5.497 -10.387 1.00 0.24 C ATOM 1067 CG1 VAL A 88 66.373 6.133 -9.223 1.00 0.24 C ATOM 1068 CG2 VAL A 88 68.637 5.733 -10.181 1.00 0.26 C ATOM 0 H VAL A 88 67.374 3.594 -12.438 1.00 0.22 H new ATOM 0 HA VAL A 88 67.123 3.546 -9.481 1.00 0.20 H new ATOM 0 HB VAL A 88 66.818 5.947 -11.327 1.00 0.24 H new ATOM 0 HG11 VAL A 88 66.581 7.203 -9.192 1.00 0.24 H new ATOM 0 HG12 VAL A 88 65.303 5.975 -9.361 1.00 0.24 H new ATOM 0 HG13 VAL A 88 66.690 5.675 -8.286 1.00 0.24 H new ATOM 0 HG21 VAL A 88 68.835 6.804 -10.145 1.00 0.26 H new ATOM 0 HG22 VAL A 88 68.952 5.274 -9.244 1.00 0.26 H new ATOM 0 HG23 VAL A 88 69.192 5.289 -11.007 1.00 0.26 H new ATOM 1078 N VAL A 89 64.664 3.322 -9.646 1.00 0.19 N ATOM 1079 CA VAL A 89 63.223 3.088 -9.733 1.00 0.22 C ATOM 1080 C VAL A 89 62.504 3.948 -8.700 1.00 0.22 C ATOM 1081 O VAL A 89 62.893 3.967 -7.535 1.00 0.19 O ATOM 1082 CB VAL A 89 62.895 1.614 -9.459 1.00 0.24 C ATOM 1083 CG1 VAL A 89 61.406 1.368 -9.713 1.00 0.21 C ATOM 1084 CG2 VAL A 89 63.721 0.702 -10.371 1.00 0.30 C ATOM 0 H VAL A 89 65.068 3.129 -8.729 1.00 0.19 H new ATOM 0 HA VAL A 89 62.893 3.348 -10.739 1.00 0.22 H new ATOM 0 HB VAL A 89 63.138 1.388 -8.421 1.00 0.24 H new ATOM 0 HG11 VAL A 89 61.172 0.321 -9.519 1.00 0.21 H new ATOM 0 HG12 VAL A 89 60.815 2.001 -9.051 1.00 0.21 H new ATOM 0 HG13 VAL A 89 61.170 1.606 -10.750 1.00 0.21 H new ATOM 0 HG21 VAL A 89 63.476 -0.339 -10.163 1.00 0.30 H new ATOM 0 HG22 VAL A 89 63.494 0.927 -11.413 1.00 0.30 H new ATOM 0 HG23 VAL A 89 64.782 0.868 -10.187 1.00 0.30 H new ATOM 1094 N GLY A 90 61.449 4.644 -9.117 1.00 0.27 N ATOM 1095 CA GLY A 90 60.693 5.487 -8.192 1.00 0.30 C ATOM 1096 C GLY A 90 59.296 4.926 -7.954 1.00 0.50 C ATOM 1097 O GLY A 90 58.567 4.631 -8.900 1.00 0.73 O ATOM 0 H GLY A 90 61.101 4.643 -10.076 1.00 0.27 H new ATOM 0 HA2 GLY A 90 61.225 5.560 -7.244 1.00 0.30 H new ATOM 0 HA3 GLY A 90 60.619 6.497 -8.594 1.00 0.30 H new