USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=16 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 Set 1.1: A 35 SER OG : rot 180:sc= -0.2 USER MOD Set 1.2: A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.2) USER MOD Single : A 34 TYR OH : rot 161:sc= 0.25 USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 42 ASN :FLIP amide:sc= -0.226 F(o=-0.93,f=-0.23) USER MOD Single : A 43 ASN : amide:sc= -0.0309 K(o=-0.031,f=-0.66) USER MOD Single : A 45 GLN : amide:sc= 0.0111 X(o=0.011,f=-0.24) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN :FLIP amide:sc= -0.419 F(o=-1.4,f=-0.42) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -125:sc= 1.62 (180deg=0.58) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc=-0.00897 K(o=-0.009,f=-1.4) USER MOD Single : A 66 TYR OH : rot -44:sc= -2.07! USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot 56:sc= 0.442 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN :FLIP amide:sc= -0.0412 F(o=-0.67,f=-0.041) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 LYS NZ :NH3+ -163:sc= -0.0629 (180deg=-0.617) USER MOD Single : A 85 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N ARG A 30 70.037 -8.015 4.109 1.00 0.19 N ATOM 89 CA ARG A 30 70.921 -7.578 5.187 1.00 0.19 C ATOM 90 C ARG A 30 70.645 -6.121 5.548 1.00 0.15 C ATOM 91 O ARG A 30 70.269 -5.330 4.686 1.00 0.13 O ATOM 92 CB ARG A 30 72.382 -7.735 4.764 1.00 0.21 C ATOM 93 CG ARG A 30 72.691 -9.216 4.536 1.00 0.59 C ATOM 94 CD ARG A 30 74.167 -9.380 4.169 1.00 0.95 C ATOM 95 NE ARG A 30 75.012 -9.081 5.329 1.00 1.70 N ATOM 96 CZ ARG A 30 76.286 -8.671 5.230 1.00 2.16 C ATOM 97 NH1 ARG A 30 76.880 -8.505 4.073 1.00 2.37 N ATOM 98 NH2 ARG A 30 76.957 -8.429 6.323 1.00 2.74 N ATOM 0 HA ARG A 30 70.730 -8.200 6.062 1.00 0.19 H new ATOM 0 HB2 ARG A 30 72.570 -7.169 3.852 1.00 0.21 H new ATOM 0 HB3 ARG A 30 73.040 -7.329 5.533 1.00 0.21 H new ATOM 0 HG2 ARG A 30 72.463 -9.788 5.435 1.00 0.59 H new ATOM 0 HG3 ARG A 30 72.061 -9.611 3.739 1.00 0.59 H new ATOM 0 HD2 ARG A 30 74.353 -10.398 3.827 1.00 0.95 H new ATOM 0 HD3 ARG A 30 74.420 -8.715 3.344 1.00 0.95 H new ATOM 0 HE ARG A 30 74.611 -9.190 6.260 1.00 1.70 H new ATOM 0 HH11 ARG A 30 76.372 -8.689 3.208 1.00 2.37 H new ATOM 0 HH12 ARG A 30 77.850 -8.192 4.038 1.00 2.37 H new ATOM 0 HH21 ARG A 30 76.512 -8.552 7.232 1.00 2.74 H new ATOM 0 HH22 ARG A 30 77.926 -8.117 6.268 1.00 2.74 H new ATOM 112 N LYS A 31 70.797 -5.773 6.825 1.00 0.15 N ATOM 113 CA LYS A 31 70.625 -4.383 7.243 1.00 0.13 C ATOM 114 C LYS A 31 71.863 -3.570 6.876 1.00 0.11 C ATOM 115 O LYS A 31 72.991 -4.019 7.081 1.00 0.13 O ATOM 116 CB LYS A 31 70.384 -4.301 8.753 1.00 0.16 C ATOM 117 CG LYS A 31 69.064 -4.991 9.103 1.00 0.92 C ATOM 118 CD LYS A 31 68.775 -4.807 10.595 1.00 0.91 C ATOM 119 CE LYS A 31 67.521 -5.595 10.977 1.00 1.87 C ATOM 120 NZ LYS A 31 66.331 -4.989 10.315 1.00 2.29 N ATOM 0 H LYS A 31 71.035 -6.421 7.576 1.00 0.15 H new ATOM 0 HA LYS A 31 69.757 -3.973 6.726 1.00 0.13 H new ATOM 0 HB2 LYS A 31 71.206 -4.775 9.288 1.00 0.16 H new ATOM 0 HB3 LYS A 31 70.356 -3.259 9.070 1.00 0.16 H new ATOM 0 HG2 LYS A 31 68.252 -4.570 8.509 1.00 0.92 H new ATOM 0 HG3 LYS A 31 69.120 -6.052 8.860 1.00 0.92 H new ATOM 0 HD2 LYS A 31 69.625 -5.149 11.185 1.00 0.91 H new ATOM 0 HD3 LYS A 31 68.635 -3.750 10.821 1.00 0.91 H new ATOM 0 HE2 LYS A 31 67.627 -6.637 10.675 1.00 1.87 H new ATOM 0 HE3 LYS A 31 67.391 -5.589 12.059 1.00 1.87 H new ATOM 0 HZ1 LYS A 31 65.464 -5.376 10.739 1.00 2.29 H new ATOM 0 HZ2 LYS A 31 66.349 -3.957 10.445 1.00 2.29 H new ATOM 0 HZ3 LYS A 31 66.349 -5.211 9.299 1.00 2.29 H new ATOM 134 N VAL A 32 71.652 -2.373 6.332 1.00 0.09 N ATOM 135 CA VAL A 32 72.771 -1.503 5.967 1.00 0.09 C ATOM 136 C VAL A 32 72.501 -0.055 6.380 1.00 0.08 C ATOM 137 O VAL A 32 71.433 0.495 6.112 1.00 0.08 O ATOM 138 CB VAL A 32 73.017 -1.584 4.454 1.00 0.10 C ATOM 139 CG1 VAL A 32 74.231 -0.735 4.065 1.00 0.12 C ATOM 140 CG2 VAL A 32 73.290 -3.038 4.056 1.00 0.11 C ATOM 0 H VAL A 32 70.729 -1.986 6.136 1.00 0.09 H new ATOM 0 HA VAL A 32 73.660 -1.844 6.498 1.00 0.09 H new ATOM 0 HB VAL A 32 72.132 -1.211 3.939 1.00 0.10 H new ATOM 0 HG11 VAL A 32 74.393 -0.803 2.989 1.00 0.12 H new ATOM 0 HG12 VAL A 32 74.051 0.304 4.340 1.00 0.12 H new ATOM 0 HG13 VAL A 32 75.114 -1.102 4.588 1.00 0.12 H new ATOM 0 HG21 VAL A 32 73.465 -3.094 2.982 1.00 0.11 H new ATOM 0 HG22 VAL A 32 74.170 -3.401 4.586 1.00 0.11 H new ATOM 0 HG23 VAL A 32 72.430 -3.654 4.317 1.00 0.11 H new ATOM 150 N ASP A 33 73.489 0.548 7.036 1.00 0.09 N ATOM 151 CA ASP A 33 73.426 1.959 7.411 1.00 0.08 C ATOM 152 C ASP A 33 73.589 2.851 6.180 1.00 0.08 C ATOM 153 O ASP A 33 74.287 2.491 5.233 1.00 0.10 O ATOM 154 CB ASP A 33 74.532 2.265 8.427 1.00 0.11 C ATOM 155 CG ASP A 33 74.309 1.471 9.711 1.00 0.74 C ATOM 156 OD1 ASP A 33 73.162 1.221 10.047 1.00 1.59 O ATOM 157 OD2 ASP A 33 75.293 1.123 10.344 1.00 0.47 O ATOM 0 H ASP A 33 74.348 0.078 7.321 1.00 0.09 H new ATOM 0 HA ASP A 33 72.452 2.163 7.857 1.00 0.08 H new ATOM 0 HB2 ASP A 33 75.504 2.016 8.002 1.00 0.11 H new ATOM 0 HB3 ASP A 33 74.545 3.332 8.649 1.00 0.11 H new ATOM 162 N TYR A 34 72.949 4.020 6.191 1.00 0.08 N ATOM 163 CA TYR A 34 73.043 4.944 5.062 1.00 0.09 C ATOM 164 C TYR A 34 74.503 5.256 4.724 1.00 0.11 C ATOM 165 O TYR A 34 74.867 5.338 3.550 1.00 0.13 O ATOM 166 CB TYR A 34 72.289 6.239 5.393 1.00 0.10 C ATOM 167 CG TYR A 34 72.400 7.319 4.337 1.00 0.15 C ATOM 168 CD1 TYR A 34 72.357 6.986 2.978 1.00 0.19 C ATOM 169 CD2 TYR A 34 72.559 8.657 4.722 1.00 0.18 C ATOM 170 CE1 TYR A 34 72.473 7.987 2.007 1.00 0.24 C ATOM 171 CE2 TYR A 34 72.671 9.660 3.749 1.00 0.24 C ATOM 172 CZ TYR A 34 72.629 9.323 2.391 1.00 0.27 C ATOM 173 OH TYR A 34 72.748 10.302 1.424 1.00 0.32 O ATOM 0 H TYR A 34 72.366 4.347 6.961 1.00 0.08 H new ATOM 0 HA TYR A 34 72.590 4.472 4.190 1.00 0.09 H new ATOM 0 HB2 TYR A 34 71.236 6.003 5.543 1.00 0.10 H new ATOM 0 HB3 TYR A 34 72.665 6.632 6.337 1.00 0.10 H new ATOM 0 HD1 TYR A 34 72.234 5.956 2.679 1.00 0.19 H new ATOM 0 HD2 TYR A 34 72.595 8.916 5.770 1.00 0.18 H new ATOM 0 HE1 TYR A 34 72.442 7.728 0.959 1.00 0.24 H new ATOM 0 HE2 TYR A 34 72.790 10.691 4.047 1.00 0.24 H new ATOM 0 HH TYR A 34 72.551 11.177 1.819 1.00 0.32 H new ATOM 183 N SER A 35 75.343 5.397 5.747 1.00 0.13 N ATOM 184 CA SER A 35 76.751 5.707 5.518 1.00 0.16 C ATOM 185 C SER A 35 77.411 4.611 4.685 1.00 0.16 C ATOM 186 O SER A 35 78.151 4.887 3.738 1.00 0.17 O ATOM 187 CB SER A 35 77.479 5.839 6.856 1.00 0.18 C ATOM 188 OG SER A 35 77.526 4.567 7.488 1.00 1.24 O ATOM 0 H SER A 35 75.079 5.303 6.728 1.00 0.13 H new ATOM 0 HA SER A 35 76.814 6.650 4.975 1.00 0.16 H new ATOM 0 HB2 SER A 35 78.489 6.218 6.699 1.00 0.18 H new ATOM 0 HB3 SER A 35 76.965 6.557 7.495 1.00 0.18 H new ATOM 0 HG SER A 35 77.993 4.645 8.346 1.00 1.24 H new ATOM 194 N THR A 36 77.096 3.361 5.010 1.00 0.15 N ATOM 195 CA THR A 36 77.688 2.232 4.302 1.00 0.16 C ATOM 196 C THR A 36 77.251 2.231 2.840 1.00 0.15 C ATOM 197 O THR A 36 78.056 1.978 1.943 1.00 0.17 O ATOM 198 CB THR A 36 77.284 0.917 4.971 1.00 0.16 C ATOM 199 OG1 THR A 36 77.618 0.968 6.350 1.00 0.18 O ATOM 200 CG2 THR A 36 78.023 -0.246 4.307 1.00 0.18 C ATOM 0 H THR A 36 76.442 3.106 5.750 1.00 0.15 H new ATOM 0 HA THR A 36 78.773 2.330 4.342 1.00 0.16 H new ATOM 0 HB THR A 36 76.210 0.769 4.862 1.00 0.16 H new ATOM 0 HG1 THR A 36 77.358 0.127 6.781 1.00 0.18 H new ATOM 0 HG21 THR A 36 77.733 -1.182 4.785 1.00 0.18 H new ATOM 0 HG22 THR A 36 77.765 -0.284 3.249 1.00 0.18 H new ATOM 0 HG23 THR A 36 79.098 -0.102 4.413 1.00 0.18 H new ATOM 208 N PHE A 37 75.980 2.542 2.600 1.00 0.13 N ATOM 209 CA PHE A 37 75.466 2.584 1.236 1.00 0.14 C ATOM 210 C PHE A 37 76.246 3.586 0.388 1.00 0.16 C ATOM 211 O PHE A 37 76.607 3.283 -0.747 1.00 0.17 O ATOM 212 CB PHE A 37 73.979 2.963 1.257 1.00 0.14 C ATOM 213 CG PHE A 37 73.362 3.118 -0.117 1.00 0.17 C ATOM 214 CD1 PHE A 37 72.789 2.018 -0.765 1.00 0.33 C ATOM 215 CD2 PHE A 37 73.378 4.370 -0.745 1.00 0.17 C ATOM 216 CE1 PHE A 37 72.232 2.172 -2.040 1.00 0.37 C ATOM 217 CE2 PHE A 37 72.821 4.522 -2.020 1.00 0.18 C ATOM 218 CZ PHE A 37 72.248 3.423 -2.668 1.00 0.25 C ATOM 0 H PHE A 37 75.296 2.766 3.322 1.00 0.13 H new ATOM 0 HA PHE A 37 75.585 1.596 0.791 1.00 0.14 H new ATOM 0 HB2 PHE A 37 73.428 2.200 1.807 1.00 0.14 H new ATOM 0 HB3 PHE A 37 73.861 3.898 1.804 1.00 0.14 H new ATOM 0 HD1 PHE A 37 72.777 1.052 -0.282 1.00 0.33 H new ATOM 0 HD2 PHE A 37 73.821 5.219 -0.245 1.00 0.17 H new ATOM 0 HE1 PHE A 37 71.789 1.324 -2.540 1.00 0.37 H new ATOM 0 HE2 PHE A 37 72.834 5.488 -2.503 1.00 0.18 H new ATOM 0 HZ PHE A 37 71.818 3.539 -3.652 1.00 0.25 H new ATOM 228 N LEU A 38 76.525 4.761 0.943 1.00 0.17 N ATOM 229 CA LEU A 38 77.219 5.795 0.183 1.00 0.21 C ATOM 230 C LEU A 38 78.593 5.312 -0.261 1.00 0.23 C ATOM 231 O LEU A 38 78.994 5.534 -1.405 1.00 0.25 O ATOM 232 CB LEU A 38 77.367 7.061 1.028 1.00 0.22 C ATOM 233 CG LEU A 38 75.982 7.597 1.398 1.00 0.21 C ATOM 234 CD1 LEU A 38 76.129 8.760 2.380 1.00 0.23 C ATOM 235 CD2 LEU A 38 75.268 8.094 0.138 1.00 0.23 C ATOM 0 H LEU A 38 76.286 5.019 1.900 1.00 0.17 H new ATOM 0 HA LEU A 38 76.626 6.020 -0.703 1.00 0.21 H new ATOM 0 HB2 LEU A 38 77.937 6.843 1.931 1.00 0.22 H new ATOM 0 HB3 LEU A 38 77.924 7.817 0.474 1.00 0.22 H new ATOM 0 HG LEU A 38 75.400 6.798 1.857 1.00 0.21 H new ATOM 0 HD11 LEU A 38 75.142 9.141 2.643 1.00 0.23 H new ATOM 0 HD12 LEU A 38 76.636 8.414 3.281 1.00 0.23 H new ATOM 0 HD13 LEU A 38 76.714 9.555 1.917 1.00 0.23 H new ATOM 0 HD21 LEU A 38 74.282 8.475 0.405 1.00 0.23 H new ATOM 0 HD22 LEU A 38 75.853 8.891 -0.321 1.00 0.23 H new ATOM 0 HD23 LEU A 38 75.160 7.270 -0.568 1.00 0.23 H new ATOM 247 N GLN A 39 79.300 4.627 0.633 1.00 0.23 N ATOM 248 CA GLN A 39 80.624 4.115 0.293 1.00 0.26 C ATOM 249 C GLN A 39 80.535 3.128 -0.868 1.00 0.24 C ATOM 250 O GLN A 39 81.314 3.194 -1.819 1.00 0.28 O ATOM 251 CB GLN A 39 81.254 3.426 1.505 1.00 0.27 C ATOM 252 CG GLN A 39 82.699 3.037 1.176 1.00 0.31 C ATOM 253 CD GLN A 39 83.377 2.382 2.380 1.00 0.67 C ATOM 254 OE1 GLN A 39 82.828 2.360 3.484 1.00 1.05 O ATOM 255 NE2 GLN A 39 84.554 1.839 2.230 1.00 1.10 N ATOM 0 H GLN A 39 78.987 4.416 1.581 1.00 0.23 H new ATOM 0 HA GLN A 39 81.249 4.957 -0.005 1.00 0.26 H new ATOM 0 HB2 GLN A 39 81.233 4.092 2.368 1.00 0.27 H new ATOM 0 HB3 GLN A 39 80.679 2.539 1.773 1.00 0.27 H new ATOM 0 HG2 GLN A 39 82.711 2.351 0.329 1.00 0.31 H new ATOM 0 HG3 GLN A 39 83.259 3.923 0.876 1.00 0.31 H new ATOM 0 HE21 GLN A 39 85.011 1.855 1.318 1.00 1.10 H new ATOM 0 HE22 GLN A 39 85.017 1.398 3.025 1.00 1.10 H new ATOM 264 N GLU A 40 79.551 2.239 -0.807 1.00 0.21 N ATOM 265 CA GLU A 40 79.394 1.222 -1.841 1.00 0.21 C ATOM 266 C GLU A 40 79.105 1.858 -3.199 1.00 0.21 C ATOM 267 O GLU A 40 79.571 1.374 -4.233 1.00 0.23 O ATOM 268 CB GLU A 40 78.261 0.270 -1.459 1.00 0.18 C ATOM 269 CG GLU A 40 78.255 -0.919 -2.425 1.00 0.97 C ATOM 270 CD GLU A 40 77.101 -1.885 -2.140 1.00 1.58 C ATOM 271 OE1 GLU A 40 76.322 -1.636 -1.232 1.00 1.63 O ATOM 272 OE2 GLU A 40 77.015 -2.876 -2.845 1.00 2.35 O ATOM 0 H GLU A 40 78.856 2.201 -0.061 1.00 0.21 H new ATOM 0 HA GLU A 40 80.328 0.665 -1.920 1.00 0.21 H new ATOM 0 HB2 GLU A 40 78.393 -0.079 -0.435 1.00 0.18 H new ATOM 0 HB3 GLU A 40 77.304 0.790 -1.498 1.00 0.18 H new ATOM 0 HG2 GLU A 40 78.177 -0.554 -3.449 1.00 0.97 H new ATOM 0 HG3 GLU A 40 79.202 -1.453 -2.348 1.00 0.97 H new ATOM 279 N VAL A 41 78.301 2.917 -3.194 1.00 0.20 N ATOM 280 CA VAL A 41 78.006 3.652 -4.420 1.00 0.24 C ATOM 281 C VAL A 41 79.302 4.195 -5.023 1.00 0.28 C ATOM 282 O VAL A 41 79.545 4.055 -6.219 1.00 0.31 O ATOM 283 CB VAL A 41 77.032 4.799 -4.107 1.00 0.25 C ATOM 284 CG1 VAL A 41 76.728 5.610 -5.372 1.00 0.30 C ATOM 285 CG2 VAL A 41 75.719 4.228 -3.561 1.00 0.22 C ATOM 0 H VAL A 41 77.844 3.284 -2.359 1.00 0.20 H new ATOM 0 HA VAL A 41 77.541 2.984 -5.145 1.00 0.24 H new ATOM 0 HB VAL A 41 77.497 5.449 -3.366 1.00 0.25 H new ATOM 0 HG11 VAL A 41 76.037 6.417 -5.129 1.00 0.30 H new ATOM 0 HG12 VAL A 41 77.653 6.031 -5.766 1.00 0.30 H new ATOM 0 HG13 VAL A 41 76.277 4.960 -6.122 1.00 0.30 H new ATOM 0 HG21 VAL A 41 75.031 5.044 -3.340 1.00 0.22 H new ATOM 0 HG22 VAL A 41 75.272 3.568 -4.305 1.00 0.22 H new ATOM 0 HG23 VAL A 41 75.918 3.665 -2.649 1.00 0.22 H new ATOM 295 N ASN A 42 80.142 4.791 -4.185 1.00 0.30 N ATOM 296 CA ASN A 42 81.434 5.298 -4.642 1.00 0.35 C ATOM 297 C ASN A 42 82.281 4.188 -5.269 1.00 0.36 C ATOM 298 O ASN A 42 83.047 4.435 -6.201 1.00 0.41 O ATOM 299 CB ASN A 42 82.183 5.931 -3.467 1.00 0.36 C ATOM 300 CG ASN A 42 81.418 7.152 -2.967 1.00 0.37 C ATOM 301 OD1 ASN A 42 81.130 7.263 -1.699 1.00 0.41 O flip ATOM 302 ND2 ASN A 42 81.063 8.027 -3.758 1.00 0.33 N flip ATOM 0 H ASN A 42 79.956 4.935 -3.193 1.00 0.30 H new ATOM 0 HA ASN A 42 81.253 6.051 -5.409 1.00 0.35 H new ATOM 0 HB2 ASN A 42 82.295 5.205 -2.661 1.00 0.36 H new ATOM 0 HB3 ASN A 42 83.187 6.221 -3.777 1.00 0.36 H new ATOM 0 HD21 ASN A 42 81.288 7.940 -4.749 1.00 0.33 H new ATOM 0 HD22 ASN A 42 80.544 8.838 -3.422 1.00 0.33 H new ATOM 309 N ASN A 43 82.141 2.968 -4.756 1.00 0.33 N ATOM 310 CA ASN A 43 82.863 1.817 -5.304 1.00 0.35 C ATOM 311 C ASN A 43 82.167 1.184 -6.520 1.00 0.33 C ATOM 312 O ASN A 43 82.602 0.137 -6.998 1.00 0.34 O ATOM 313 CB ASN A 43 83.041 0.756 -4.217 1.00 0.33 C ATOM 314 CG ASN A 43 83.848 1.329 -3.057 1.00 0.36 C ATOM 315 OD1 ASN A 43 84.799 2.080 -3.272 1.00 0.40 O ATOM 316 ND2 ASN A 43 83.522 1.019 -1.832 1.00 0.35 N ATOM 0 H ASN A 43 81.537 2.749 -3.964 1.00 0.33 H new ATOM 0 HA ASN A 43 83.829 2.189 -5.646 1.00 0.35 H new ATOM 0 HB2 ASN A 43 82.067 0.420 -3.862 1.00 0.33 H new ATOM 0 HB3 ASN A 43 83.549 -0.116 -4.628 1.00 0.33 H new ATOM 0 HD21 ASN A 43 84.056 1.399 -1.050 1.00 0.35 H new ATOM 0 HD22 ASN A 43 82.733 0.396 -1.656 1.00 0.35 H new ATOM 323 N ASP A 44 81.090 1.797 -7.015 1.00 0.31 N ATOM 324 CA ASP A 44 80.366 1.289 -8.179 1.00 0.30 C ATOM 325 C ASP A 44 80.055 -0.203 -8.057 1.00 0.26 C ATOM 326 O ASP A 44 80.076 -0.936 -9.047 1.00 0.27 O ATOM 327 CB ASP A 44 81.184 1.550 -9.446 1.00 0.36 C ATOM 328 CG ASP A 44 80.338 1.257 -10.681 1.00 0.37 C ATOM 329 OD1 ASP A 44 79.536 2.103 -11.040 1.00 0.68 O ATOM 330 OD2 ASP A 44 80.507 0.192 -11.251 1.00 0.74 O ATOM 0 H ASP A 44 80.698 2.653 -6.623 1.00 0.31 H new ATOM 0 HA ASP A 44 79.414 1.817 -8.235 1.00 0.30 H new ATOM 0 HB2 ASP A 44 81.522 2.586 -9.464 1.00 0.36 H new ATOM 0 HB3 ASP A 44 82.076 0.924 -9.449 1.00 0.36 H new ATOM 335 N GLN A 45 79.761 -0.651 -6.840 1.00 0.23 N ATOM 336 CA GLN A 45 79.346 -2.039 -6.630 1.00 0.22 C ATOM 337 C GLN A 45 77.822 -2.212 -6.689 1.00 0.17 C ATOM 338 O GLN A 45 77.332 -3.321 -6.914 1.00 0.17 O ATOM 339 CB GLN A 45 79.880 -2.546 -5.287 1.00 0.26 C ATOM 340 CG GLN A 45 81.411 -2.510 -5.288 1.00 0.32 C ATOM 341 CD GLN A 45 81.968 -3.421 -6.380 1.00 0.62 C ATOM 342 OE1 GLN A 45 81.654 -4.611 -6.417 1.00 0.99 O ATOM 343 NE2 GLN A 45 82.762 -2.924 -7.288 1.00 0.66 N ATOM 0 H GLN A 45 79.801 -0.084 -5.993 1.00 0.23 H new ATOM 0 HA GLN A 45 79.768 -2.629 -7.443 1.00 0.22 H new ATOM 0 HB2 GLN A 45 79.494 -1.929 -4.476 1.00 0.26 H new ATOM 0 HB3 GLN A 45 79.532 -3.563 -5.108 1.00 0.26 H new ATOM 0 HG2 GLN A 45 81.756 -1.489 -5.448 1.00 0.32 H new ATOM 0 HG3 GLN A 45 81.788 -2.826 -4.315 1.00 0.32 H new ATOM 0 HE21 GLN A 45 83.020 -1.938 -7.255 1.00 0.66 H new ATOM 0 HE22 GLN A 45 83.124 -3.522 -8.031 1.00 0.66 H new ATOM 352 N VAL A 46 77.068 -1.130 -6.488 1.00 0.16 N ATOM 353 CA VAL A 46 75.609 -1.203 -6.530 1.00 0.14 C ATOM 354 C VAL A 46 75.128 -1.211 -7.979 1.00 0.14 C ATOM 355 O VAL A 46 75.651 -0.477 -8.818 1.00 0.16 O ATOM 356 CB VAL A 46 74.994 -0.011 -5.785 1.00 0.17 C ATOM 357 CG1 VAL A 46 73.470 -0.154 -5.747 1.00 0.19 C ATOM 358 CG2 VAL A 46 75.524 0.037 -4.349 1.00 0.18 C ATOM 0 H VAL A 46 77.441 -0.200 -6.296 1.00 0.16 H new ATOM 0 HA VAL A 46 75.292 -2.125 -6.042 1.00 0.14 H new ATOM 0 HB VAL A 46 75.266 0.907 -6.307 1.00 0.17 H new ATOM 0 HG11 VAL A 46 73.038 0.695 -5.217 1.00 0.19 H new ATOM 0 HG12 VAL A 46 73.082 -0.182 -6.765 1.00 0.19 H new ATOM 0 HG13 VAL A 46 73.204 -1.077 -5.232 1.00 0.19 H new ATOM 0 HG21 VAL A 46 75.083 0.886 -3.827 1.00 0.18 H new ATOM 0 HG22 VAL A 46 75.258 -0.885 -3.832 1.00 0.18 H new ATOM 0 HG23 VAL A 46 76.609 0.145 -4.365 1.00 0.18 H new ATOM 368 N ARG A 47 74.132 -2.044 -8.270 1.00 0.13 N ATOM 369 CA ARG A 47 73.599 -2.139 -9.626 1.00 0.15 C ATOM 370 C ARG A 47 72.265 -1.406 -9.735 1.00 0.15 C ATOM 371 O ARG A 47 72.056 -0.599 -10.643 1.00 0.17 O ATOM 372 CB ARG A 47 73.401 -3.612 -9.994 1.00 0.15 C ATOM 373 CG ARG A 47 72.976 -3.729 -11.460 1.00 0.17 C ATOM 374 CD ARG A 47 72.714 -5.198 -11.798 1.00 0.18 C ATOM 375 NE ARG A 47 72.424 -5.347 -13.227 1.00 0.21 N ATOM 376 CZ ARG A 47 71.258 -4.990 -13.788 1.00 1.11 C ATOM 377 NH1 ARG A 47 70.276 -4.473 -13.089 1.00 2.22 N ATOM 378 NH2 ARG A 47 71.096 -5.163 -15.071 1.00 1.07 N ATOM 0 H ARG A 47 73.681 -2.658 -7.592 1.00 0.13 H new ATOM 0 HA ARG A 47 74.309 -1.676 -10.312 1.00 0.15 H new ATOM 0 HB2 ARG A 47 74.326 -4.165 -9.829 1.00 0.15 H new ATOM 0 HB3 ARG A 47 72.644 -4.058 -9.350 1.00 0.15 H new ATOM 0 HG2 ARG A 47 72.078 -3.138 -11.638 1.00 0.17 H new ATOM 0 HG3 ARG A 47 73.755 -3.329 -12.109 1.00 0.17 H new ATOM 0 HD2 ARG A 47 73.583 -5.800 -11.532 1.00 0.18 H new ATOM 0 HD3 ARG A 47 71.876 -5.570 -11.209 1.00 0.18 H new ATOM 0 HE ARG A 47 73.147 -5.743 -13.827 1.00 0.21 H new ATOM 0 HH11 ARG A 47 70.385 -4.330 -12.085 1.00 2.22 H new ATOM 0 HH12 ARG A 47 69.404 -4.213 -13.550 1.00 2.22 H new ATOM 0 HH21 ARG A 47 71.849 -5.564 -15.631 1.00 1.07 H new ATOM 0 HH22 ARG A 47 70.217 -4.898 -15.514 1.00 1.07 H new ATOM 392 N GLU A 48 71.371 -1.685 -8.791 1.00 0.14 N ATOM 393 CA GLU A 48 70.024 -1.120 -8.826 1.00 0.14 C ATOM 394 C GLU A 48 69.616 -0.578 -7.459 1.00 0.13 C ATOM 395 O GLU A 48 69.901 -1.190 -6.432 1.00 0.18 O ATOM 396 CB GLU A 48 69.032 -2.202 -9.257 1.00 0.16 C ATOM 397 CG GLU A 48 67.640 -1.587 -9.442 1.00 0.17 C ATOM 398 CD GLU A 48 66.588 -2.644 -9.797 1.00 0.61 C ATOM 399 OE1 GLU A 48 66.918 -3.819 -9.868 1.00 1.08 O ATOM 400 OE2 GLU A 48 65.448 -2.256 -9.996 1.00 0.59 O ATOM 0 H GLU A 48 71.553 -2.296 -7.995 1.00 0.14 H new ATOM 0 HA GLU A 48 70.017 -0.295 -9.538 1.00 0.14 H new ATOM 0 HB2 GLU A 48 69.363 -2.662 -10.188 1.00 0.16 H new ATOM 0 HB3 GLU A 48 68.994 -2.992 -8.507 1.00 0.16 H new ATOM 0 HG2 GLU A 48 67.345 -1.075 -8.526 1.00 0.17 H new ATOM 0 HG3 GLU A 48 67.678 -0.834 -10.230 1.00 0.17 H new ATOM 407 N ALA A 49 68.918 0.556 -7.460 1.00 0.12 N ATOM 408 CA ALA A 49 68.403 1.133 -6.222 1.00 0.13 C ATOM 409 C ALA A 49 66.951 1.578 -6.391 1.00 0.11 C ATOM 410 O ALA A 49 66.641 2.460 -7.193 1.00 0.12 O ATOM 411 CB ALA A 49 69.260 2.330 -5.808 1.00 0.18 C ATOM 0 H ALA A 49 68.697 1.091 -8.300 1.00 0.12 H new ATOM 0 HA ALA A 49 68.445 0.368 -5.447 1.00 0.13 H new ATOM 0 HB1 ALA A 49 68.869 2.755 -4.883 1.00 0.18 H new ATOM 0 HB2 ALA A 49 70.288 2.004 -5.651 1.00 0.18 H new ATOM 0 HB3 ALA A 49 69.234 3.085 -6.594 1.00 0.18 H new ATOM 417 N ARG A 50 66.057 0.931 -5.650 1.00 0.12 N ATOM 418 CA ARG A 50 64.654 1.326 -5.630 1.00 0.13 C ATOM 419 C ARG A 50 64.401 2.305 -4.488 1.00 0.16 C ATOM 420 O ARG A 50 64.867 2.088 -3.370 1.00 0.21 O ATOM 421 CB ARG A 50 63.772 0.093 -5.426 1.00 0.16 C ATOM 422 CG ARG A 50 63.890 -0.838 -6.634 1.00 0.16 C ATOM 423 CD ARG A 50 62.999 -2.067 -6.433 1.00 0.22 C ATOM 424 NE ARG A 50 61.583 -1.698 -6.525 1.00 1.33 N ATOM 425 CZ ARG A 50 60.829 -1.367 -5.465 1.00 2.05 C ATOM 426 NH1 ARG A 50 61.319 -1.297 -4.251 1.00 2.44 N ATOM 427 NH2 ARG A 50 59.568 -1.089 -5.652 1.00 2.82 N ATOM 0 H ARG A 50 66.279 0.132 -5.056 1.00 0.12 H new ATOM 0 HA ARG A 50 64.413 1.802 -6.580 1.00 0.13 H new ATOM 0 HB2 ARG A 50 64.072 -0.433 -4.520 1.00 0.16 H new ATOM 0 HB3 ARG A 50 62.734 0.396 -5.290 1.00 0.16 H new ATOM 0 HG2 ARG A 50 63.597 -0.310 -7.541 1.00 0.16 H new ATOM 0 HG3 ARG A 50 64.927 -1.147 -6.766 1.00 0.16 H new ATOM 0 HD2 ARG A 50 63.234 -2.820 -7.185 1.00 0.22 H new ATOM 0 HD3 ARG A 50 63.201 -2.514 -5.460 1.00 0.22 H new ATOM 0 HE ARG A 50 61.146 -1.693 -7.447 1.00 1.33 H new ATOM 0 HH11 ARG A 50 62.306 -1.498 -4.087 1.00 2.44 H new ATOM 0 HH12 ARG A 50 60.714 -1.042 -3.471 1.00 2.44 H new ATOM 0 HH21 ARG A 50 59.172 -1.125 -6.591 1.00 2.82 H new ATOM 0 HH22 ARG A 50 58.979 -0.835 -4.859 1.00 2.82 H new ATOM 441 N ILE A 51 63.616 3.345 -4.751 1.00 0.16 N ATOM 442 CA ILE A 51 63.287 4.332 -3.725 1.00 0.18 C ATOM 443 C ILE A 51 61.819 4.212 -3.318 1.00 0.13 C ATOM 444 O ILE A 51 60.921 4.328 -4.154 1.00 0.19 O ATOM 445 CB ILE A 51 63.562 5.743 -4.265 1.00 0.30 C ATOM 446 CG1 ILE A 51 65.030 5.856 -4.690 1.00 0.41 C ATOM 447 CG2 ILE A 51 63.271 6.794 -3.189 1.00 0.34 C ATOM 448 CD1 ILE A 51 65.256 7.190 -5.404 1.00 0.56 C ATOM 0 H ILE A 51 63.196 3.527 -5.663 1.00 0.16 H new ATOM 0 HA ILE A 51 63.907 4.148 -2.848 1.00 0.18 H new ATOM 0 HB ILE A 51 62.912 5.919 -5.122 1.00 0.30 H new ATOM 0 HG12 ILE A 51 65.678 5.785 -3.817 1.00 0.41 H new ATOM 0 HG13 ILE A 51 65.293 5.029 -5.350 1.00 0.41 H new ATOM 0 HG21 ILE A 51 63.471 7.788 -3.588 1.00 0.34 H new ATOM 0 HG22 ILE A 51 62.225 6.727 -2.889 1.00 0.34 H new ATOM 0 HG23 ILE A 51 63.909 6.615 -2.324 1.00 0.34 H new ATOM 0 HD11 ILE A 51 66.300 7.269 -5.706 1.00 0.56 H new ATOM 0 HD12 ILE A 51 64.618 7.243 -6.287 1.00 0.56 H new ATOM 0 HD13 ILE A 51 65.010 8.010 -4.729 1.00 0.56 H new ATOM 460 N ASN A 52 61.591 4.036 -2.020 1.00 0.17 N ATOM 461 CA ASN A 52 60.242 3.977 -1.475 1.00 0.18 C ATOM 462 C ASN A 52 60.189 4.774 -0.176 1.00 0.16 C ATOM 463 O ASN A 52 60.496 4.254 0.898 1.00 0.16 O ATOM 464 CB ASN A 52 59.850 2.523 -1.204 1.00 0.25 C ATOM 465 CG ASN A 52 58.387 2.443 -0.781 1.00 0.34 C ATOM 466 OD1 ASN A 52 58.086 2.399 0.412 1.00 0.88 O ATOM 467 ND2 ASN A 52 57.455 2.410 -1.693 1.00 0.76 N ATOM 0 H ASN A 52 62.329 3.931 -1.324 1.00 0.17 H new ATOM 0 HA ASN A 52 59.543 4.403 -2.195 1.00 0.18 H new ATOM 0 HB2 ASN A 52 60.011 1.922 -2.099 1.00 0.25 H new ATOM 0 HB3 ASN A 52 60.486 2.107 -0.422 1.00 0.25 H new ATOM 0 HD21 ASN A 52 56.475 2.348 -1.418 1.00 0.76 H new ATOM 0 HD22 ASN A 52 57.707 2.447 -2.681 1.00 0.76 H new ATOM 474 N GLY A 53 59.841 6.052 -0.282 1.00 0.17 N ATOM 475 CA GLY A 53 59.805 6.917 0.891 1.00 0.19 C ATOM 476 C GLY A 53 61.194 7.044 1.508 1.00 0.19 C ATOM 477 O GLY A 53 62.172 7.316 0.812 1.00 0.21 O ATOM 0 H GLY A 53 59.583 6.508 -1.157 1.00 0.17 H new ATOM 0 HA2 GLY A 53 59.434 7.903 0.611 1.00 0.19 H new ATOM 0 HA3 GLY A 53 59.110 6.512 1.627 1.00 0.19 H new ATOM 481 N ARG A 54 61.270 6.847 2.820 1.00 0.19 N ATOM 482 CA ARG A 54 62.545 6.937 3.533 1.00 0.20 C ATOM 483 C ARG A 54 63.440 5.714 3.295 1.00 0.20 C ATOM 484 O ARG A 54 64.642 5.774 3.556 1.00 0.21 O ATOM 485 CB ARG A 54 62.295 7.096 5.035 1.00 0.22 C ATOM 486 CG ARG A 54 63.591 7.502 5.740 1.00 0.24 C ATOM 487 CD ARG A 54 63.314 7.726 7.227 1.00 0.27 C ATOM 488 NE ARG A 54 63.012 6.449 7.879 1.00 0.25 N ATOM 489 CZ ARG A 54 62.303 6.345 9.013 1.00 0.38 C ATOM 490 NH1 ARG A 54 61.833 7.396 9.643 1.00 0.62 N ATOM 491 NH2 ARG A 54 62.076 5.160 9.509 1.00 0.41 N ATOM 0 H ARG A 54 60.469 6.625 3.411 1.00 0.19 H new ATOM 0 HA ARG A 54 63.067 7.810 3.141 1.00 0.20 H new ATOM 0 HB2 ARG A 54 61.526 7.850 5.207 1.00 0.22 H new ATOM 0 HB3 ARG A 54 61.922 6.160 5.451 1.00 0.22 H new ATOM 0 HG2 ARG A 54 64.345 6.726 5.613 1.00 0.24 H new ATOM 0 HG3 ARG A 54 63.991 8.412 5.293 1.00 0.24 H new ATOM 0 HD2 ARG A 54 64.179 8.190 7.701 1.00 0.27 H new ATOM 0 HD3 ARG A 54 62.477 8.413 7.350 1.00 0.27 H new ATOM 0 HE ARG A 54 63.360 5.593 7.447 1.00 0.25 H new ATOM 0 HH11 ARG A 54 62.003 8.331 9.272 1.00 0.62 H new ATOM 0 HH12 ARG A 54 61.298 7.278 10.503 1.00 0.62 H new ATOM 0 HH21 ARG A 54 62.436 4.331 9.035 1.00 0.41 H new ATOM 0 HH22 ARG A 54 61.539 5.062 10.371 1.00 0.41 H new ATOM 505 N GLU A 55 62.873 4.601 2.823 1.00 0.21 N ATOM 506 CA GLU A 55 63.633 3.363 2.697 1.00 0.23 C ATOM 507 C GLU A 55 64.058 3.124 1.253 1.00 0.21 C ATOM 508 O GLU A 55 63.301 3.385 0.321 1.00 0.23 O ATOM 509 CB GLU A 55 62.779 2.187 3.174 1.00 0.25 C ATOM 510 CG GLU A 55 62.416 2.382 4.651 1.00 0.93 C ATOM 511 CD GLU A 55 61.628 1.191 5.206 1.00 1.83 C ATOM 512 OE1 GLU A 55 61.210 0.339 4.435 1.00 2.29 O ATOM 513 OE2 GLU A 55 61.449 1.150 6.412 1.00 2.44 O ATOM 0 H GLU A 55 61.900 4.535 2.525 1.00 0.21 H new ATOM 0 HA GLU A 55 64.529 3.449 3.312 1.00 0.23 H new ATOM 0 HB2 GLU A 55 61.873 2.115 2.573 1.00 0.25 H new ATOM 0 HB3 GLU A 55 63.324 1.252 3.043 1.00 0.25 H new ATOM 0 HG2 GLU A 55 63.327 2.518 5.234 1.00 0.93 H new ATOM 0 HG3 GLU A 55 61.826 3.292 4.763 1.00 0.93 H new ATOM 520 N ILE A 56 65.282 2.641 1.076 1.00 0.18 N ATOM 521 CA ILE A 56 65.771 2.258 -0.245 1.00 0.17 C ATOM 522 C ILE A 56 66.049 0.758 -0.257 1.00 0.15 C ATOM 523 O ILE A 56 66.708 0.243 0.645 1.00 0.13 O ATOM 524 CB ILE A 56 67.067 3.009 -0.575 1.00 0.18 C ATOM 525 CG1 ILE A 56 66.843 4.519 -0.462 1.00 0.20 C ATOM 526 CG2 ILE A 56 67.508 2.677 -2.003 1.00 0.18 C ATOM 527 CD1 ILE A 56 68.181 5.247 -0.608 1.00 0.22 C ATOM 0 H ILE A 56 65.955 2.505 1.830 1.00 0.18 H new ATOM 0 HA ILE A 56 65.016 2.510 -0.989 1.00 0.17 H new ATOM 0 HB ILE A 56 67.838 2.702 0.131 1.00 0.18 H new ATOM 0 HG12 ILE A 56 66.149 4.853 -1.234 1.00 0.20 H new ATOM 0 HG13 ILE A 56 66.390 4.759 0.500 1.00 0.20 H new ATOM 0 HG21 ILE A 56 68.429 3.213 -2.233 1.00 0.18 H new ATOM 0 HG22 ILE A 56 67.681 1.604 -2.090 1.00 0.18 H new ATOM 0 HG23 ILE A 56 66.729 2.977 -2.704 1.00 0.18 H new ATOM 0 HD11 ILE A 56 68.021 6.322 -0.527 1.00 0.22 H new ATOM 0 HD12 ILE A 56 68.860 4.921 0.180 1.00 0.22 H new ATOM 0 HD13 ILE A 56 68.616 5.017 -1.580 1.00 0.22 H new ATOM 539 N ASN A 57 65.554 0.061 -1.274 1.00 0.16 N ATOM 540 CA ASN A 57 65.851 -1.361 -1.424 1.00 0.16 C ATOM 541 C ASN A 57 66.897 -1.525 -2.519 1.00 0.15 C ATOM 542 O ASN A 57 66.723 -1.017 -3.623 1.00 0.17 O ATOM 543 CB ASN A 57 64.583 -2.134 -1.795 1.00 0.19 C ATOM 544 CG ASN A 57 63.520 -1.936 -0.720 1.00 0.24 C ATOM 545 OD1 ASN A 57 63.842 -2.077 0.537 1.00 1.23 O flip ATOM 546 ND2 ASN A 57 62.365 -1.647 -1.033 1.00 0.96 N flip ATOM 0 H ASN A 57 64.952 0.451 -2.000 1.00 0.16 H new ATOM 0 HA ASN A 57 66.230 -1.757 -0.482 1.00 0.16 H new ATOM 0 HB2 ASN A 57 64.206 -1.791 -2.758 1.00 0.19 H new ATOM 0 HB3 ASN A 57 64.811 -3.194 -1.902 1.00 0.19 H new ATOM 0 HD21 ASN A 57 62.115 -1.537 -2.016 1.00 0.96 H new ATOM 0 HD22 ASN A 57 61.658 -1.517 -0.309 1.00 0.96 H new ATOM 553 N VAL A 58 67.979 -2.236 -2.224 1.00 0.14 N ATOM 554 CA VAL A 58 69.147 -2.225 -3.107 1.00 0.13 C ATOM 555 C VAL A 58 69.550 -3.639 -3.515 1.00 0.11 C ATOM 556 O VAL A 58 69.523 -4.564 -2.703 1.00 0.10 O ATOM 557 CB VAL A 58 70.331 -1.554 -2.397 1.00 0.14 C ATOM 558 CG1 VAL A 58 71.506 -1.408 -3.373 1.00 0.15 C ATOM 559 CG2 VAL A 58 69.941 -0.164 -1.875 1.00 0.16 C ATOM 0 H VAL A 58 68.076 -2.820 -1.394 1.00 0.14 H new ATOM 0 HA VAL A 58 68.880 -1.666 -4.004 1.00 0.13 H new ATOM 0 HB VAL A 58 70.620 -2.181 -1.553 1.00 0.14 H new ATOM 0 HG11 VAL A 58 72.344 -0.931 -2.865 1.00 0.15 H new ATOM 0 HG12 VAL A 58 71.809 -2.393 -3.727 1.00 0.15 H new ATOM 0 HG13 VAL A 58 71.200 -0.796 -4.221 1.00 0.15 H new ATOM 0 HG21 VAL A 58 70.797 0.291 -1.376 1.00 0.16 H new ATOM 0 HG22 VAL A 58 69.632 0.465 -2.710 1.00 0.16 H new ATOM 0 HG23 VAL A 58 69.117 -0.259 -1.168 1.00 0.16 H new ATOM 569 N THR A 59 69.943 -3.782 -4.778 1.00 0.12 N ATOM 570 CA THR A 59 70.496 -5.039 -5.274 1.00 0.12 C ATOM 571 C THR A 59 71.926 -4.816 -5.763 1.00 0.14 C ATOM 572 O THR A 59 72.189 -3.912 -6.557 1.00 0.15 O ATOM 573 CB THR A 59 69.632 -5.563 -6.425 1.00 0.15 C ATOM 574 OG1 THR A 59 68.289 -5.696 -5.981 1.00 0.15 O ATOM 575 CG2 THR A 59 70.152 -6.925 -6.894 1.00 0.17 C ATOM 0 H THR A 59 69.889 -3.042 -5.478 1.00 0.12 H new ATOM 0 HA THR A 59 70.503 -5.772 -4.467 1.00 0.12 H new ATOM 0 HB THR A 59 69.678 -4.860 -7.257 1.00 0.15 H new ATOM 0 HG1 THR A 59 67.733 -6.030 -6.716 1.00 0.15 H new ATOM 0 HG21 THR A 59 69.531 -7.289 -7.713 1.00 0.17 H new ATOM 0 HG22 THR A 59 71.182 -6.823 -7.237 1.00 0.17 H new ATOM 0 HG23 THR A 59 70.114 -7.634 -6.067 1.00 0.17 H new ATOM 583 N LYS A 60 72.851 -5.633 -5.270 1.00 0.15 N ATOM 584 CA LYS A 60 74.246 -5.535 -5.685 1.00 0.20 C ATOM 585 C LYS A 60 74.494 -6.340 -6.954 1.00 0.24 C ATOM 586 O LYS A 60 73.743 -7.263 -7.270 1.00 0.24 O ATOM 587 CB LYS A 60 75.161 -6.073 -4.583 1.00 0.21 C ATOM 588 CG LYS A 60 75.052 -5.194 -3.337 1.00 0.87 C ATOM 589 CD LYS A 60 76.062 -5.680 -2.295 1.00 0.89 C ATOM 590 CE LYS A 60 75.887 -4.893 -0.995 1.00 1.70 C ATOM 591 NZ LYS A 60 77.129 -5.001 -0.179 1.00 1.91 N ATOM 0 H LYS A 60 72.662 -6.366 -4.587 1.00 0.15 H new ATOM 0 HA LYS A 60 74.463 -4.484 -5.875 1.00 0.20 H new ATOM 0 HB2 LYS A 60 74.886 -7.099 -4.339 1.00 0.21 H new ATOM 0 HB3 LYS A 60 76.193 -6.094 -4.934 1.00 0.21 H new ATOM 0 HG2 LYS A 60 75.247 -4.152 -3.593 1.00 0.87 H new ATOM 0 HG3 LYS A 60 74.041 -5.239 -2.931 1.00 0.87 H new ATOM 0 HD2 LYS A 60 75.921 -6.745 -2.108 1.00 0.89 H new ATOM 0 HD3 LYS A 60 77.077 -5.554 -2.673 1.00 0.89 H new ATOM 0 HE2 LYS A 60 75.674 -3.847 -1.216 1.00 1.70 H new ATOM 0 HE3 LYS A 60 75.036 -5.280 -0.435 1.00 1.70 H new ATOM 0 HZ1 LYS A 60 77.011 -4.466 0.705 1.00 1.91 H new ATOM 0 HZ2 LYS A 60 77.313 -6.000 0.043 1.00 1.91 H new ATOM 0 HZ3 LYS A 60 77.931 -4.612 -0.715 1.00 1.91 H new ATOM 605 N LYS A 61 75.574 -6.019 -7.658 1.00 0.31 N ATOM 606 CA LYS A 61 75.951 -6.787 -8.843 1.00 0.36 C ATOM 607 C LYS A 61 76.089 -8.280 -8.525 1.00 0.33 C ATOM 608 O LYS A 61 75.843 -9.124 -9.387 1.00 0.35 O ATOM 609 CB LYS A 61 77.274 -6.261 -9.405 1.00 0.46 C ATOM 610 CG LYS A 61 77.088 -4.822 -9.890 1.00 1.13 C ATOM 611 CD LYS A 61 78.378 -4.334 -10.551 1.00 1.08 C ATOM 612 CE LYS A 61 78.233 -2.858 -10.928 1.00 2.17 C ATOM 613 NZ LYS A 61 79.546 -2.334 -11.398 1.00 2.43 N ATOM 0 H LYS A 61 76.198 -5.243 -7.435 1.00 0.31 H new ATOM 0 HA LYS A 61 75.160 -6.668 -9.583 1.00 0.36 H new ATOM 0 HB2 LYS A 61 78.048 -6.300 -8.638 1.00 0.46 H new ATOM 0 HB3 LYS A 61 77.608 -6.893 -10.228 1.00 0.46 H new ATOM 0 HG2 LYS A 61 76.262 -4.770 -10.599 1.00 1.13 H new ATOM 0 HG3 LYS A 61 76.830 -4.175 -9.052 1.00 1.13 H new ATOM 0 HD2 LYS A 61 79.220 -4.465 -9.871 1.00 1.08 H new ATOM 0 HD3 LYS A 61 78.591 -4.928 -11.440 1.00 1.08 H new ATOM 0 HE2 LYS A 61 77.483 -2.744 -11.710 1.00 2.17 H new ATOM 0 HE3 LYS A 61 77.887 -2.284 -10.068 1.00 2.17 H new ATOM 0 HZ1 LYS A 61 79.806 -1.496 -10.839 1.00 2.43 H new ATOM 0 HZ2 LYS A 61 80.274 -3.067 -11.281 1.00 2.43 H new ATOM 0 HZ3 LYS A 61 79.476 -2.072 -12.402 1.00 2.43 H new ATOM 627 N ASP A 62 76.480 -8.606 -7.293 1.00 0.29 N ATOM 628 CA ASP A 62 76.691 -10.000 -6.901 1.00 0.30 C ATOM 629 C ASP A 62 75.387 -10.730 -6.545 1.00 0.28 C ATOM 630 O ASP A 62 75.429 -11.813 -5.961 1.00 0.30 O ATOM 631 CB ASP A 62 77.639 -10.047 -5.700 1.00 0.32 C ATOM 632 CG ASP A 62 78.095 -11.480 -5.443 1.00 0.40 C ATOM 633 OD1 ASP A 62 79.023 -11.913 -6.106 1.00 0.81 O ATOM 634 OD2 ASP A 62 77.510 -12.121 -4.586 1.00 1.11 O ATOM 0 H ASP A 62 76.656 -7.927 -6.552 1.00 0.29 H new ATOM 0 HA ASP A 62 77.121 -10.513 -7.761 1.00 0.30 H new ATOM 0 HB2 ASP A 62 78.504 -9.410 -5.885 1.00 0.32 H new ATOM 0 HB3 ASP A 62 77.137 -9.653 -4.816 1.00 0.32 H new ATOM 639 N SER A 63 74.231 -10.152 -6.887 1.00 0.26 N ATOM 640 CA SER A 63 72.927 -10.776 -6.628 1.00 0.28 C ATOM 641 C SER A 63 72.529 -10.765 -5.145 1.00 0.24 C ATOM 642 O SER A 63 71.421 -11.187 -4.812 1.00 0.26 O ATOM 643 CB SER A 63 72.895 -12.217 -7.148 1.00 0.36 C ATOM 644 OG SER A 63 73.504 -12.264 -8.431 1.00 1.09 O ATOM 0 H SER A 63 74.171 -9.244 -7.348 1.00 0.26 H new ATOM 0 HA SER A 63 72.200 -10.168 -7.166 1.00 0.28 H new ATOM 0 HB2 SER A 63 73.421 -12.877 -6.458 1.00 0.36 H new ATOM 0 HB3 SER A 63 71.866 -12.572 -7.207 1.00 0.36 H new ATOM 0 HG SER A 63 73.488 -13.184 -8.767 1.00 1.09 H new ATOM 650 N ASN A 64 73.406 -10.295 -4.256 1.00 0.20 N ATOM 651 CA ASN A 64 73.060 -10.186 -2.841 1.00 0.18 C ATOM 652 C ASN A 64 72.130 -8.996 -2.623 1.00 0.15 C ATOM 653 O ASN A 64 72.315 -7.942 -3.231 1.00 0.14 O ATOM 654 CB ASN A 64 74.330 -10.007 -2.006 1.00 0.19 C ATOM 655 CG ASN A 64 75.212 -11.250 -2.107 1.00 0.24 C ATOM 656 OD1 ASN A 64 74.733 -12.333 -2.447 1.00 0.85 O ATOM 657 ND2 ASN A 64 76.483 -11.158 -1.828 1.00 0.87 N ATOM 0 H ASN A 64 74.350 -9.987 -4.489 1.00 0.20 H new ATOM 0 HA ASN A 64 72.552 -11.099 -2.530 1.00 0.18 H new ATOM 0 HB2 ASN A 64 74.881 -9.133 -2.353 1.00 0.19 H new ATOM 0 HB3 ASN A 64 74.066 -9.824 -0.964 1.00 0.19 H new ATOM 0 HD21 ASN A 64 77.080 -11.983 -1.891 1.00 0.87 H new ATOM 0 HD22 ASN A 64 76.880 -10.261 -1.547 1.00 0.87 H new ATOM 664 N ARG A 65 71.126 -9.163 -1.765 1.00 0.15 N ATOM 665 CA ARG A 65 70.146 -8.102 -1.534 1.00 0.14 C ATOM 666 C ARG A 65 70.255 -7.532 -0.122 1.00 0.12 C ATOM 667 O ARG A 65 70.554 -8.245 0.840 1.00 0.14 O ATOM 668 CB ARG A 65 68.735 -8.658 -1.742 1.00 0.18 C ATOM 669 CG ARG A 65 68.576 -9.122 -3.191 1.00 0.21 C ATOM 670 CD ARG A 65 67.136 -9.583 -3.424 1.00 0.51 C ATOM 671 NE ARG A 65 67.014 -10.220 -4.739 1.00 1.47 N ATOM 672 CZ ARG A 65 65.948 -10.943 -5.115 1.00 2.00 C ATOM 673 NH1 ARG A 65 64.921 -11.140 -4.323 1.00 2.52 N ATOM 674 NH2 ARG A 65 65.932 -11.469 -6.310 1.00 2.51 N ATOM 0 H ARG A 65 70.969 -10.013 -1.223 1.00 0.15 H new ATOM 0 HA ARG A 65 70.349 -7.299 -2.243 1.00 0.14 H new ATOM 0 HB2 ARG A 65 68.557 -9.490 -1.061 1.00 0.18 H new ATOM 0 HB3 ARG A 65 67.994 -7.893 -1.511 1.00 0.18 H new ATOM 0 HG2 ARG A 65 68.824 -8.309 -3.874 1.00 0.21 H new ATOM 0 HG3 ARG A 65 69.269 -9.937 -3.401 1.00 0.21 H new ATOM 0 HD2 ARG A 65 66.840 -10.284 -2.644 1.00 0.51 H new ATOM 0 HD3 ARG A 65 66.459 -8.731 -3.360 1.00 0.51 H new ATOM 0 HE ARG A 65 67.780 -10.108 -5.403 1.00 1.47 H new ATOM 0 HH11 ARG A 65 64.915 -10.737 -3.386 1.00 2.52 H new ATOM 0 HH12 ARG A 65 64.128 -11.696 -4.644 1.00 2.52 H new ATOM 0 HH21 ARG A 65 66.721 -11.327 -6.940 1.00 2.51 H new ATOM 0 HH22 ARG A 65 65.130 -12.022 -6.613 1.00 2.51 H new ATOM 688 N TYR A 66 69.985 -6.236 -0.001 1.00 0.10 N ATOM 689 CA TYR A 66 69.982 -5.590 1.306 1.00 0.10 C ATOM 690 C TYR A 66 69.030 -4.398 1.327 1.00 0.09 C ATOM 691 O TYR A 66 68.596 -3.913 0.283 1.00 0.10 O ATOM 692 CB TYR A 66 71.401 -5.153 1.688 1.00 0.10 C ATOM 693 CG TYR A 66 71.942 -3.977 0.904 1.00 0.09 C ATOM 694 CD1 TYR A 66 71.723 -2.671 1.361 1.00 0.09 C ATOM 695 CD2 TYR A 66 72.684 -4.194 -0.262 1.00 0.12 C ATOM 696 CE1 TYR A 66 72.248 -1.584 0.653 1.00 0.12 C ATOM 697 CE2 TYR A 66 73.204 -3.106 -0.973 1.00 0.15 C ATOM 698 CZ TYR A 66 72.988 -1.801 -0.514 1.00 0.15 C ATOM 699 OH TYR A 66 73.507 -0.731 -1.211 1.00 0.19 O ATOM 0 H TYR A 66 69.768 -5.618 -0.783 1.00 0.10 H new ATOM 0 HA TYR A 66 69.630 -6.313 2.041 1.00 0.10 H new ATOM 0 HB2 TYR A 66 71.414 -4.900 2.748 1.00 0.10 H new ATOM 0 HB3 TYR A 66 72.074 -6.000 1.554 1.00 0.10 H new ATOM 0 HD1 TYR A 66 71.149 -2.503 2.260 1.00 0.09 H new ATOM 0 HD2 TYR A 66 72.856 -5.201 -0.614 1.00 0.12 H new ATOM 0 HE1 TYR A 66 72.082 -0.578 1.008 1.00 0.12 H new ATOM 0 HE2 TYR A 66 73.772 -3.273 -1.876 1.00 0.15 H new ATOM 0 HH TYR A 66 72.828 -0.028 -1.285 1.00 0.19 H new ATOM 709 N THR A 67 68.712 -3.933 2.530 1.00 0.09 N ATOM 710 CA THR A 67 67.827 -2.785 2.701 1.00 0.10 C ATOM 711 C THR A 67 68.510 -1.728 3.561 1.00 0.09 C ATOM 712 O THR A 67 69.123 -2.042 4.582 1.00 0.10 O ATOM 713 CB THR A 67 66.523 -3.229 3.368 1.00 0.12 C ATOM 714 OG1 THR A 67 65.944 -4.284 2.613 1.00 0.14 O ATOM 715 CG2 THR A 67 65.549 -2.051 3.429 1.00 0.14 C ATOM 0 H THR A 67 69.054 -4.334 3.403 1.00 0.09 H new ATOM 0 HA THR A 67 67.603 -2.360 1.723 1.00 0.10 H new ATOM 0 HB THR A 67 66.733 -3.576 4.380 1.00 0.12 H new ATOM 0 HG1 THR A 67 65.110 -4.571 3.039 1.00 0.14 H new ATOM 0 HG21 THR A 67 64.621 -2.370 3.904 1.00 0.14 H new ATOM 0 HG22 THR A 67 65.993 -1.241 4.008 1.00 0.14 H new ATOM 0 HG23 THR A 67 65.337 -1.701 2.419 1.00 0.14 H new ATOM 723 N THR A 68 68.406 -0.469 3.146 1.00 0.09 N ATOM 724 CA THR A 68 69.041 0.625 3.885 1.00 0.09 C ATOM 725 C THR A 68 68.038 1.725 4.218 1.00 0.11 C ATOM 726 O THR A 68 67.140 2.018 3.431 1.00 0.14 O ATOM 727 CB THR A 68 70.196 1.203 3.061 1.00 0.10 C ATOM 728 OG1 THR A 68 70.829 2.239 3.799 1.00 0.11 O ATOM 729 CG2 THR A 68 69.673 1.760 1.734 1.00 0.12 C ATOM 0 H THR A 68 67.895 -0.180 2.312 1.00 0.09 H new ATOM 0 HA THR A 68 69.425 0.225 4.823 1.00 0.09 H new ATOM 0 HB THR A 68 70.915 0.411 2.850 1.00 0.10 H new ATOM 0 HG1 THR A 68 71.120 1.891 4.668 1.00 0.11 H new ATOM 0 HG21 THR A 68 70.504 2.168 1.158 1.00 0.12 H new ATOM 0 HG22 THR A 68 69.196 0.961 1.167 1.00 0.12 H new ATOM 0 HG23 THR A 68 68.947 2.548 1.931 1.00 0.12 H new ATOM 737 N TYR A 69 68.207 2.337 5.386 1.00 0.09 N ATOM 738 CA TYR A 69 67.334 3.432 5.802 1.00 0.10 C ATOM 739 C TYR A 69 68.055 4.767 5.652 1.00 0.10 C ATOM 740 O TYR A 69 69.245 4.869 5.953 1.00 0.09 O ATOM 741 CB TYR A 69 66.925 3.245 7.264 1.00 0.12 C ATOM 742 CG TYR A 69 66.235 1.930 7.539 1.00 0.16 C ATOM 743 CD1 TYR A 69 66.988 0.807 7.901 1.00 0.26 C ATOM 744 CD2 TYR A 69 64.841 1.836 7.438 1.00 0.16 C ATOM 745 CE1 TYR A 69 66.348 -0.410 8.162 1.00 0.30 C ATOM 746 CE2 TYR A 69 64.202 0.618 7.698 1.00 0.20 C ATOM 747 CZ TYR A 69 64.955 -0.505 8.060 1.00 0.24 C ATOM 748 OH TYR A 69 64.325 -1.705 8.318 1.00 0.29 O ATOM 0 H TYR A 69 68.935 2.096 6.058 1.00 0.09 H new ATOM 0 HA TYR A 69 66.447 3.428 5.169 1.00 0.10 H new ATOM 0 HB2 TYR A 69 67.813 3.318 7.892 1.00 0.12 H new ATOM 0 HB3 TYR A 69 66.262 4.060 7.554 1.00 0.12 H new ATOM 0 HD1 TYR A 69 68.063 0.880 7.979 1.00 0.26 H new ATOM 0 HD2 TYR A 69 64.260 2.703 7.160 1.00 0.16 H new ATOM 0 HE1 TYR A 69 66.929 -1.276 8.442 1.00 0.30 H new ATOM 0 HE2 TYR A 69 63.127 0.545 7.619 1.00 0.20 H new ATOM 0 HH TYR A 69 63.358 -1.598 8.203 1.00 0.29 H new ATOM 758 N ILE A 70 67.339 5.790 5.187 1.00 0.12 N ATOM 759 CA ILE A 70 67.933 7.119 5.055 1.00 0.13 C ATOM 760 C ILE A 70 67.564 7.978 6.272 1.00 0.13 C ATOM 761 O ILE A 70 66.388 8.325 6.411 1.00 0.16 O ATOM 762 CB ILE A 70 67.412 7.833 3.800 1.00 0.17 C ATOM 763 CG1 ILE A 70 67.517 6.935 2.560 1.00 0.18 C ATOM 764 CG2 ILE A 70 68.251 9.089 3.564 1.00 0.19 C ATOM 765 CD1 ILE A 70 66.793 7.596 1.382 1.00 0.34 C ATOM 0 H ILE A 70 66.362 5.727 4.900 1.00 0.12 H new ATOM 0 HA ILE A 70 69.013 6.992 4.983 1.00 0.13 H new ATOM 0 HB ILE A 70 66.363 8.084 3.959 1.00 0.17 H new ATOM 0 HG12 ILE A 70 68.564 6.767 2.308 1.00 0.18 H new ATOM 0 HG13 ILE A 70 67.079 5.959 2.768 1.00 0.18 H new ATOM 0 HG21 ILE A 70 67.890 9.606 2.674 1.00 0.19 H new ATOM 0 HG22 ILE A 70 68.167 9.750 4.427 1.00 0.19 H new ATOM 0 HG23 ILE A 70 69.295 8.808 3.422 1.00 0.19 H new ATOM 0 HD11 ILE A 70 66.869 6.956 0.503 1.00 0.34 H new ATOM 0 HD12 ILE A 70 65.743 7.741 1.635 1.00 0.34 H new ATOM 0 HD13 ILE A 70 67.251 8.562 1.169 1.00 0.34 H new ATOM 777 N PRO A 71 68.487 8.335 7.146 1.00 0.13 N ATOM 778 CA PRO A 71 68.140 9.169 8.341 1.00 0.14 C ATOM 779 C PRO A 71 67.433 10.468 7.949 1.00 0.14 C ATOM 780 O PRO A 71 66.470 10.879 8.597 1.00 0.14 O ATOM 781 CB PRO A 71 69.479 9.443 9.042 1.00 0.16 C ATOM 782 CG PRO A 71 70.548 9.013 8.095 1.00 0.18 C ATOM 783 CD PRO A 71 69.921 7.988 7.153 1.00 0.16 C ATOM 0 HA PRO A 71 67.437 8.653 8.996 1.00 0.14 H new ATOM 0 HB2 PRO A 71 69.580 10.500 9.287 1.00 0.16 H new ATOM 0 HB3 PRO A 71 69.546 8.891 9.980 1.00 0.16 H new ATOM 0 HG2 PRO A 71 70.934 9.865 7.536 1.00 0.18 H new ATOM 0 HG3 PRO A 71 71.389 8.578 8.634 1.00 0.18 H new ATOM 0 HD2 PRO A 71 70.351 8.050 6.153 1.00 0.16 H new ATOM 0 HD3 PRO A 71 70.083 6.970 7.507 1.00 0.16 H new ATOM 791 N VAL A 72 67.916 11.109 6.889 1.00 0.16 N ATOM 792 CA VAL A 72 67.281 12.316 6.375 1.00 0.19 C ATOM 793 C VAL A 72 67.283 12.285 4.848 1.00 0.21 C ATOM 794 O VAL A 72 68.253 11.837 4.235 1.00 0.30 O ATOM 795 CB VAL A 72 68.015 13.558 6.899 1.00 0.20 C ATOM 796 CG1 VAL A 72 69.468 13.556 6.415 1.00 1.34 C ATOM 797 CG2 VAL A 72 67.314 14.824 6.399 1.00 1.40 C ATOM 0 H VAL A 72 68.743 10.813 6.371 1.00 0.16 H new ATOM 0 HA VAL A 72 66.248 12.360 6.720 1.00 0.19 H new ATOM 0 HB VAL A 72 68.001 13.540 7.989 1.00 0.20 H new ATOM 0 HG11 VAL A 72 69.979 14.442 6.793 1.00 1.34 H new ATOM 0 HG12 VAL A 72 69.972 12.662 6.782 1.00 1.34 H new ATOM 0 HG13 VAL A 72 69.488 13.563 5.325 1.00 1.34 H new ATOM 0 HG21 VAL A 72 67.839 15.703 6.774 1.00 1.40 H new ATOM 0 HG22 VAL A 72 67.318 14.836 5.309 1.00 1.40 H new ATOM 0 HG23 VAL A 72 66.285 14.836 6.758 1.00 1.40 H new ATOM 807 N GLN A 73 66.205 12.769 4.238 1.00 0.34 N ATOM 808 CA GLN A 73 66.086 12.724 2.785 1.00 0.41 C ATOM 809 C GLN A 73 67.244 13.473 2.133 1.00 0.28 C ATOM 810 O GLN A 73 67.552 14.606 2.503 1.00 0.37 O ATOM 811 CB GLN A 73 64.758 13.346 2.349 1.00 0.66 C ATOM 812 CG GLN A 73 63.600 12.497 2.880 1.00 1.37 C ATOM 813 CD GLN A 73 62.259 13.142 2.536 1.00 1.56 C ATOM 814 OE1 GLN A 73 62.195 14.331 2.221 1.00 1.56 O ATOM 815 NE2 GLN A 73 61.173 12.420 2.579 1.00 2.32 N ATOM 0 H GLN A 73 65.411 13.191 4.720 1.00 0.34 H new ATOM 0 HA GLN A 73 66.117 11.682 2.466 1.00 0.41 H new ATOM 0 HB2 GLN A 73 64.680 14.365 2.727 1.00 0.66 H new ATOM 0 HB3 GLN A 73 64.711 13.405 1.262 1.00 0.66 H new ATOM 0 HG2 GLN A 73 63.649 11.496 2.451 1.00 1.37 H new ATOM 0 HG3 GLN A 73 63.689 12.385 3.961 1.00 1.37 H new ATOM 0 HE21 GLN A 73 61.225 11.435 2.840 1.00 2.32 H new ATOM 0 HE22 GLN A 73 60.272 12.840 2.352 1.00 2.32 H new ATOM 824 N ASP A 74 67.880 12.828 1.158 1.00 0.27 N ATOM 825 CA ASP A 74 69.021 13.420 0.465 1.00 0.39 C ATOM 826 C ASP A 74 68.714 13.576 -1.030 1.00 0.34 C ATOM 827 O ASP A 74 68.972 12.654 -1.806 1.00 0.32 O ATOM 828 CB ASP A 74 70.245 12.517 0.658 1.00 0.60 C ATOM 829 CG ASP A 74 71.526 13.346 0.642 1.00 1.00 C ATOM 830 OD1 ASP A 74 71.751 14.035 -0.339 1.00 1.52 O ATOM 831 OD2 ASP A 74 72.262 13.277 1.614 1.00 1.61 O ATOM 0 H ASP A 74 67.625 11.896 0.830 1.00 0.27 H new ATOM 0 HA ASP A 74 69.224 14.408 0.879 1.00 0.39 H new ATOM 0 HB2 ASP A 74 70.163 11.980 1.603 1.00 0.60 H new ATOM 0 HB3 ASP A 74 70.280 11.767 -0.132 1.00 0.60 H new ATOM 836 N PRO A 75 68.161 14.693 -1.458 1.00 0.36 N ATOM 837 CA PRO A 75 67.854 14.906 -2.910 1.00 0.36 C ATOM 838 C PRO A 75 69.098 14.794 -3.792 1.00 0.29 C ATOM 839 O PRO A 75 69.009 14.411 -4.959 1.00 0.30 O ATOM 840 CB PRO A 75 67.282 16.326 -2.967 1.00 0.47 C ATOM 841 CG PRO A 75 66.777 16.588 -1.591 1.00 0.53 C ATOM 842 CD PRO A 75 67.752 15.869 -0.665 1.00 0.45 C ATOM 0 HA PRO A 75 67.167 14.148 -3.287 1.00 0.36 H new ATOM 0 HB2 PRO A 75 68.046 17.049 -3.252 1.00 0.47 H new ATOM 0 HB3 PRO A 75 66.482 16.401 -3.703 1.00 0.47 H new ATOM 0 HG2 PRO A 75 66.748 17.657 -1.379 1.00 0.53 H new ATOM 0 HG3 PRO A 75 65.762 16.210 -1.465 1.00 0.53 H new ATOM 0 HD2 PRO A 75 68.604 16.499 -0.409 1.00 0.45 H new ATOM 0 HD3 PRO A 75 67.278 15.578 0.272 1.00 0.45 H new ATOM 850 N LYS A 76 70.254 15.129 -3.227 1.00 0.26 N ATOM 851 CA LYS A 76 71.513 15.053 -3.966 1.00 0.26 C ATOM 852 C LYS A 76 71.829 13.619 -4.398 1.00 0.22 C ATOM 853 O LYS A 76 72.433 13.398 -5.449 1.00 0.22 O ATOM 854 CB LYS A 76 72.654 15.601 -3.107 1.00 0.28 C ATOM 855 CG LYS A 76 73.941 15.667 -3.932 1.00 0.36 C ATOM 856 CD LYS A 76 75.095 16.134 -3.042 1.00 0.82 C ATOM 857 CE LYS A 76 76.347 16.349 -3.894 1.00 0.97 C ATOM 858 NZ LYS A 76 77.558 16.211 -3.037 1.00 1.84 N ATOM 0 H LYS A 76 70.347 15.454 -2.265 1.00 0.26 H new ATOM 0 HA LYS A 76 71.408 15.658 -4.867 1.00 0.26 H new ATOM 0 HB2 LYS A 76 72.398 16.594 -2.737 1.00 0.28 H new ATOM 0 HB3 LYS A 76 72.803 14.964 -2.235 1.00 0.28 H new ATOM 0 HG2 LYS A 76 74.166 14.687 -4.353 1.00 0.36 H new ATOM 0 HG3 LYS A 76 73.814 16.352 -4.770 1.00 0.36 H new ATOM 0 HD2 LYS A 76 74.825 17.060 -2.535 1.00 0.82 H new ATOM 0 HD3 LYS A 76 75.293 15.393 -2.268 1.00 0.82 H new ATOM 0 HE2 LYS A 76 76.377 15.622 -4.706 1.00 0.97 H new ATOM 0 HE3 LYS A 76 76.323 17.338 -4.352 1.00 0.97 H new ATOM 0 HZ1 LYS A 76 78.410 16.357 -3.615 1.00 1.84 H new ATOM 0 HZ2 LYS A 76 77.529 16.921 -2.278 1.00 1.84 H new ATOM 0 HZ3 LYS A 76 77.581 15.259 -2.620 1.00 1.84 H new ATOM 872 N LEU A 77 71.412 12.642 -3.596 1.00 0.20 N ATOM 873 CA LEU A 77 71.735 11.248 -3.878 1.00 0.20 C ATOM 874 C LEU A 77 71.251 10.847 -5.269 1.00 0.19 C ATOM 875 O LEU A 77 71.934 10.113 -5.980 1.00 0.19 O ATOM 876 CB LEU A 77 71.087 10.342 -2.827 1.00 0.23 C ATOM 877 CG LEU A 77 71.543 8.896 -3.035 1.00 0.25 C ATOM 878 CD1 LEU A 77 73.018 8.764 -2.652 1.00 0.26 C ATOM 879 CD2 LEU A 77 70.704 7.968 -2.154 1.00 0.27 C ATOM 0 H LEU A 77 70.855 12.789 -2.754 1.00 0.20 H new ATOM 0 HA LEU A 77 72.818 11.134 -3.842 1.00 0.20 H new ATOM 0 HB2 LEU A 77 71.359 10.678 -1.827 1.00 0.23 H new ATOM 0 HB3 LEU A 77 70.001 10.404 -2.900 1.00 0.23 H new ATOM 0 HG LEU A 77 71.415 8.622 -4.082 1.00 0.25 H new ATOM 0 HD11 LEU A 77 73.342 7.734 -2.800 1.00 0.26 H new ATOM 0 HD12 LEU A 77 73.617 9.426 -3.277 1.00 0.26 H new ATOM 0 HD13 LEU A 77 73.148 9.038 -1.605 1.00 0.26 H new ATOM 0 HD21 LEU A 77 71.027 6.937 -2.300 1.00 0.27 H new ATOM 0 HD22 LEU A 77 70.834 8.244 -1.108 1.00 0.27 H new ATOM 0 HD23 LEU A 77 69.652 8.061 -2.426 1.00 0.27 H new ATOM 891 N LEU A 78 70.086 11.352 -5.665 1.00 0.20 N ATOM 892 CA LEU A 78 69.510 10.980 -6.953 1.00 0.24 C ATOM 893 C LEU A 78 70.466 11.348 -8.083 1.00 0.21 C ATOM 894 O LEU A 78 70.780 10.526 -8.945 1.00 0.22 O ATOM 895 CB LEU A 78 68.175 11.702 -7.159 1.00 0.31 C ATOM 896 CG LEU A 78 67.218 11.373 -6.010 1.00 0.37 C ATOM 897 CD1 LEU A 78 65.926 12.174 -6.182 1.00 0.45 C ATOM 898 CD2 LEU A 78 66.886 9.879 -6.022 1.00 0.47 C ATOM 0 H LEU A 78 69.529 12.011 -5.121 1.00 0.20 H new ATOM 0 HA LEU A 78 69.343 9.903 -6.961 1.00 0.24 H new ATOM 0 HB2 LEU A 78 68.339 12.778 -7.210 1.00 0.31 H new ATOM 0 HB3 LEU A 78 67.733 11.402 -8.109 1.00 0.31 H new ATOM 0 HG LEU A 78 67.692 11.631 -5.063 1.00 0.37 H new ATOM 0 HD11 LEU A 78 65.243 11.942 -5.365 1.00 0.45 H new ATOM 0 HD12 LEU A 78 66.155 13.240 -6.172 1.00 0.45 H new ATOM 0 HD13 LEU A 78 65.459 11.912 -7.131 1.00 0.45 H new ATOM 0 HD21 LEU A 78 66.205 9.651 -5.202 1.00 0.47 H new ATOM 0 HD22 LEU A 78 66.414 9.619 -6.969 1.00 0.47 H new ATOM 0 HD23 LEU A 78 67.803 9.302 -5.903 1.00 0.47 H new ATOM 910 N ASP A 79 70.965 12.577 -8.045 1.00 0.20 N ATOM 911 CA ASP A 79 71.860 13.055 -9.092 1.00 0.23 C ATOM 912 C ASP A 79 73.116 12.195 -9.166 1.00 0.22 C ATOM 913 O ASP A 79 73.592 11.871 -10.254 1.00 0.25 O ATOM 914 CB ASP A 79 72.245 14.513 -8.830 1.00 0.24 C ATOM 915 CG ASP A 79 73.002 15.090 -10.024 1.00 0.87 C ATOM 916 OD1 ASP A 79 72.732 14.672 -11.138 1.00 1.83 O ATOM 917 OD2 ASP A 79 73.845 15.945 -9.805 1.00 0.84 O ATOM 0 H ASP A 79 70.768 13.255 -7.309 1.00 0.20 H new ATOM 0 HA ASP A 79 71.336 12.986 -10.045 1.00 0.23 H new ATOM 0 HB2 ASP A 79 71.349 15.103 -8.641 1.00 0.24 H new ATOM 0 HB3 ASP A 79 72.864 14.577 -7.935 1.00 0.24 H new ATOM 922 N ASN A 80 73.638 11.808 -8.007 1.00 0.20 N ATOM 923 CA ASN A 80 74.849 10.995 -7.968 1.00 0.22 C ATOM 924 C ASN A 80 74.637 9.668 -8.695 1.00 0.23 C ATOM 925 O ASN A 80 75.428 9.289 -9.560 1.00 0.26 O ATOM 926 CB ASN A 80 75.237 10.721 -6.514 1.00 0.22 C ATOM 927 CG ASN A 80 76.661 10.180 -6.444 1.00 0.27 C ATOM 928 OD1 ASN A 80 76.878 9.008 -5.913 1.00 0.64 O flip ATOM 929 ND2 ASN A 80 77.600 10.843 -6.885 1.00 0.66 N flip ATOM 0 H ASN A 80 73.248 12.040 -7.093 1.00 0.20 H new ATOM 0 HA ASN A 80 75.648 11.543 -8.468 1.00 0.22 H new ATOM 0 HB2 ASN A 80 75.159 11.638 -5.930 1.00 0.22 H new ATOM 0 HB3 ASN A 80 74.545 10.003 -6.074 1.00 0.22 H new ATOM 0 HD21 ASN A 80 77.427 11.759 -7.300 1.00 0.66 H new ATOM 0 HD22 ASN A 80 78.551 10.476 -6.836 1.00 0.66 H new ATOM 936 N LEU A 81 73.547 8.979 -8.370 1.00 0.20 N ATOM 937 CA LEU A 81 73.268 7.685 -8.983 1.00 0.21 C ATOM 938 C LEU A 81 73.178 7.803 -10.499 1.00 0.24 C ATOM 939 O LEU A 81 73.598 6.893 -11.213 1.00 0.27 O ATOM 940 CB LEU A 81 71.958 7.113 -8.436 1.00 0.20 C ATOM 941 CG LEU A 81 72.051 6.949 -6.916 1.00 0.20 C ATOM 942 CD1 LEU A 81 70.699 6.484 -6.371 1.00 0.19 C ATOM 943 CD2 LEU A 81 73.115 5.903 -6.573 1.00 0.24 C ATOM 0 H LEU A 81 72.850 9.291 -7.694 1.00 0.20 H new ATOM 0 HA LEU A 81 74.090 7.014 -8.736 1.00 0.21 H new ATOM 0 HB2 LEU A 81 71.129 7.775 -8.688 1.00 0.20 H new ATOM 0 HB3 LEU A 81 71.750 6.150 -8.902 1.00 0.20 H new ATOM 0 HG LEU A 81 72.322 7.905 -6.468 1.00 0.20 H new ATOM 0 HD11 LEU A 81 70.764 6.367 -5.289 1.00 0.19 H new ATOM 0 HD12 LEU A 81 69.936 7.224 -6.611 1.00 0.19 H new ATOM 0 HD13 LEU A 81 70.433 5.529 -6.824 1.00 0.19 H new ATOM 0 HD21 LEU A 81 73.178 5.789 -5.491 1.00 0.24 H new ATOM 0 HD22 LEU A 81 72.845 4.948 -7.023 1.00 0.24 H new ATOM 0 HD23 LEU A 81 74.081 6.226 -6.961 1.00 0.24 H new ATOM 955 N LEU A 82 72.626 8.912 -10.990 1.00 0.25 N ATOM 956 CA LEU A 82 72.514 9.101 -12.434 1.00 0.29 C ATOM 957 C LEU A 82 73.890 9.246 -13.078 1.00 0.32 C ATOM 958 O LEU A 82 74.160 8.624 -14.105 1.00 0.36 O ATOM 959 CB LEU A 82 71.657 10.329 -12.754 1.00 0.30 C ATOM 960 CG LEU A 82 70.248 10.149 -12.183 1.00 0.29 C ATOM 961 CD1 LEU A 82 69.443 11.430 -12.404 1.00 0.32 C ATOM 962 CD2 LEU A 82 69.548 8.988 -12.893 1.00 0.32 C ATOM 0 H LEU A 82 72.257 9.676 -10.424 1.00 0.25 H new ATOM 0 HA LEU A 82 72.031 8.215 -12.847 1.00 0.29 H new ATOM 0 HB2 LEU A 82 72.117 11.223 -12.333 1.00 0.30 H new ATOM 0 HB3 LEU A 82 71.605 10.475 -13.833 1.00 0.30 H new ATOM 0 HG LEU A 82 70.317 9.935 -11.116 1.00 0.29 H new ATOM 0 HD11 LEU A 82 68.439 11.304 -11.998 1.00 0.32 H new ATOM 0 HD12 LEU A 82 69.936 12.261 -11.900 1.00 0.32 H new ATOM 0 HD13 LEU A 82 69.379 11.640 -13.472 1.00 0.32 H new ATOM 0 HD21 LEU A 82 68.545 8.863 -12.484 1.00 0.32 H new ATOM 0 HD22 LEU A 82 69.481 9.201 -13.960 1.00 0.32 H new ATOM 0 HD23 LEU A 82 70.119 8.072 -12.742 1.00 0.32 H new ATOM 974 N THR A 83 74.774 10.024 -12.459 1.00 0.32 N ATOM 975 CA THR A 83 76.122 10.205 -12.999 1.00 0.36 C ATOM 976 C THR A 83 76.876 8.876 -13.097 1.00 0.37 C ATOM 977 O THR A 83 77.685 8.681 -14.004 1.00 0.41 O ATOM 978 CB THR A 83 76.908 11.173 -12.111 1.00 0.36 C ATOM 979 OG1 THR A 83 76.161 12.370 -11.945 1.00 0.40 O ATOM 980 CG2 THR A 83 78.251 11.499 -12.767 1.00 0.32 C ATOM 0 H THR A 83 74.587 10.533 -11.595 1.00 0.32 H new ATOM 0 HA THR A 83 76.026 10.613 -14.005 1.00 0.36 H new ATOM 0 HB THR A 83 77.084 10.712 -11.139 1.00 0.36 H new ATOM 0 HG1 THR A 83 76.661 12.991 -11.375 1.00 0.40 H new ATOM 0 HG21 THR A 83 78.808 12.188 -12.132 1.00 0.32 H new ATOM 0 HG22 THR A 83 78.825 10.581 -12.897 1.00 0.32 H new ATOM 0 HG23 THR A 83 78.079 11.960 -13.740 1.00 0.32 H new ATOM 988 N LYS A 84 76.609 7.965 -12.163 1.00 0.34 N ATOM 989 CA LYS A 84 77.244 6.645 -12.176 1.00 0.36 C ATOM 990 C LYS A 84 76.564 5.643 -13.120 1.00 0.36 C ATOM 991 O LYS A 84 77.018 4.504 -13.226 1.00 0.37 O ATOM 992 CB LYS A 84 77.304 6.074 -10.758 1.00 0.35 C ATOM 993 CG LYS A 84 78.223 6.951 -9.905 1.00 0.38 C ATOM 994 CD LYS A 84 78.387 6.332 -8.516 1.00 1.08 C ATOM 995 CE LYS A 84 79.220 7.267 -7.637 1.00 1.07 C ATOM 996 NZ LYS A 84 80.546 7.500 -8.275 1.00 2.15 N ATOM 0 H LYS A 84 75.960 8.114 -11.390 1.00 0.34 H new ATOM 0 HA LYS A 84 78.252 6.795 -12.562 1.00 0.36 H new ATOM 0 HB2 LYS A 84 76.305 6.041 -10.323 1.00 0.35 H new ATOM 0 HB3 LYS A 84 77.676 5.050 -10.780 1.00 0.35 H new ATOM 0 HG2 LYS A 84 79.196 7.050 -10.386 1.00 0.38 H new ATOM 0 HG3 LYS A 84 77.806 7.955 -9.819 1.00 0.38 H new ATOM 0 HD2 LYS A 84 77.410 6.164 -8.063 1.00 1.08 H new ATOM 0 HD3 LYS A 84 78.873 5.360 -8.594 1.00 1.08 H new ATOM 0 HE2 LYS A 84 78.699 8.215 -7.500 1.00 1.07 H new ATOM 0 HE3 LYS A 84 79.353 6.830 -6.647 1.00 1.07 H new ATOM 0 HZ1 LYS A 84 81.208 7.884 -7.570 1.00 2.15 H new ATOM 0 HZ2 LYS A 84 80.916 6.601 -8.644 1.00 2.15 H new ATOM 0 HZ3 LYS A 84 80.441 8.178 -9.056 1.00 2.15 H new ATOM 1010 N ASN A 85 75.479 6.042 -13.784 1.00 0.35 N ATOM 1011 CA ASN A 85 74.733 5.137 -14.653 1.00 0.36 C ATOM 1012 C ASN A 85 74.188 3.951 -13.859 1.00 0.33 C ATOM 1013 O ASN A 85 74.222 2.807 -14.315 1.00 0.35 O ATOM 1014 CB ASN A 85 75.621 4.648 -15.802 1.00 0.42 C ATOM 1015 CG ASN A 85 76.171 5.838 -16.580 1.00 0.43 C ATOM 1016 OD1 ASN A 85 75.456 6.812 -16.814 1.00 0.85 O ATOM 1017 ND2 ASN A 85 77.407 5.817 -16.998 1.00 0.94 N ATOM 0 H ASN A 85 75.098 6.987 -13.735 1.00 0.35 H new ATOM 0 HA ASN A 85 73.889 5.684 -15.073 1.00 0.36 H new ATOM 0 HB2 ASN A 85 76.443 4.050 -15.408 1.00 0.42 H new ATOM 0 HB3 ASN A 85 75.047 4.003 -16.467 1.00 0.42 H new ATOM 0 HD21 ASN A 85 77.782 6.609 -17.520 1.00 0.94 H new ATOM 0 HD22 ASN A 85 77.998 5.009 -16.803 1.00 0.94 H new ATOM 1024 N VAL A 86 73.673 4.234 -12.666 1.00 0.30 N ATOM 1025 CA VAL A 86 73.054 3.198 -11.846 1.00 0.26 C ATOM 1026 C VAL A 86 71.542 3.223 -12.050 1.00 0.23 C ATOM 1027 O VAL A 86 70.946 4.296 -12.146 1.00 0.26 O ATOM 1028 CB VAL A 86 73.383 3.425 -10.365 1.00 0.26 C ATOM 1029 CG1 VAL A 86 72.802 2.287 -9.522 1.00 0.24 C ATOM 1030 CG2 VAL A 86 74.902 3.461 -10.173 1.00 0.30 C ATOM 0 H VAL A 86 73.672 5.164 -12.248 1.00 0.30 H new ATOM 0 HA VAL A 86 73.445 2.226 -12.146 1.00 0.26 H new ATOM 0 HB VAL A 86 72.948 4.373 -10.049 1.00 0.26 H new ATOM 0 HG11 VAL A 86 73.039 2.455 -8.471 1.00 0.24 H new ATOM 0 HG12 VAL A 86 71.720 2.256 -9.649 1.00 0.24 H new ATOM 0 HG13 VAL A 86 73.232 1.339 -9.844 1.00 0.24 H new ATOM 0 HG21 VAL A 86 75.132 3.622 -9.120 1.00 0.30 H new ATOM 0 HG22 VAL A 86 75.332 2.513 -10.497 1.00 0.30 H new ATOM 0 HG23 VAL A 86 75.324 4.273 -10.765 1.00 0.30 H new ATOM 1040 N LYS A 87 70.926 2.045 -12.117 1.00 0.21 N ATOM 1041 CA LYS A 87 69.493 1.970 -12.378 1.00 0.23 C ATOM 1042 C LYS A 87 68.717 2.552 -11.203 1.00 0.21 C ATOM 1043 O LYS A 87 68.983 2.218 -10.049 1.00 0.23 O ATOM 1044 CB LYS A 87 69.073 0.516 -12.612 1.00 0.24 C ATOM 1045 CG LYS A 87 67.599 0.456 -13.025 1.00 0.30 C ATOM 1046 CD LYS A 87 67.446 0.917 -14.476 1.00 0.86 C ATOM 1047 CE LYS A 87 65.986 0.769 -14.907 1.00 1.03 C ATOM 1048 NZ LYS A 87 65.891 0.894 -16.389 1.00 1.92 N ATOM 0 H LYS A 87 71.388 1.144 -11.996 1.00 0.21 H new ATOM 0 HA LYS A 87 69.270 2.550 -13.274 1.00 0.23 H new ATOM 0 HB2 LYS A 87 69.695 0.070 -13.388 1.00 0.24 H new ATOM 0 HB3 LYS A 87 69.229 -0.067 -11.704 1.00 0.24 H new ATOM 0 HG2 LYS A 87 67.223 -0.561 -12.916 1.00 0.30 H new ATOM 0 HG3 LYS A 87 67.002 1.089 -12.368 1.00 0.30 H new ATOM 0 HD2 LYS A 87 67.762 1.956 -14.574 1.00 0.86 H new ATOM 0 HD3 LYS A 87 68.090 0.325 -15.127 1.00 0.86 H new ATOM 0 HE2 LYS A 87 65.597 -0.198 -14.587 1.00 1.03 H new ATOM 0 HE3 LYS A 87 65.375 1.533 -14.427 1.00 1.03 H new ATOM 0 HZ1 LYS A 87 64.898 0.793 -16.683 1.00 1.92 H new ATOM 0 HZ2 LYS A 87 66.246 1.826 -16.682 1.00 1.92 H new ATOM 0 HZ3 LYS A 87 66.462 0.149 -16.838 1.00 1.92 H new ATOM 1062 N VAL A 88 67.729 3.392 -11.499 1.00 0.22 N ATOM 1063 CA VAL A 88 66.952 4.049 -10.450 1.00 0.20 C ATOM 1064 C VAL A 88 65.460 3.845 -10.694 1.00 0.21 C ATOM 1065 O VAL A 88 64.966 4.047 -11.804 1.00 0.25 O ATOM 1066 CB VAL A 88 67.275 5.549 -10.411 1.00 0.24 C ATOM 1067 CG1 VAL A 88 66.530 6.214 -9.250 1.00 0.24 C ATOM 1068 CG2 VAL A 88 68.781 5.749 -10.214 1.00 0.26 C ATOM 0 H VAL A 88 67.448 3.633 -12.449 1.00 0.22 H new ATOM 0 HA VAL A 88 67.218 3.605 -9.490 1.00 0.20 H new ATOM 0 HB VAL A 88 66.962 6.000 -11.353 1.00 0.24 H new ATOM 0 HG11 VAL A 88 66.765 7.278 -9.229 1.00 0.24 H new ATOM 0 HG12 VAL A 88 65.456 6.082 -9.383 1.00 0.24 H new ATOM 0 HG13 VAL A 88 66.838 5.756 -8.310 1.00 0.24 H new ATOM 0 HG21 VAL A 88 69.006 6.815 -10.187 1.00 0.26 H new ATOM 0 HG22 VAL A 88 69.089 5.289 -9.275 1.00 0.26 H new ATOM 0 HG23 VAL A 88 69.321 5.285 -11.040 1.00 0.26 H new ATOM 1078 N VAL A 89 64.750 3.440 -9.645 1.00 0.19 N ATOM 1079 CA VAL A 89 63.305 3.228 -9.736 1.00 0.22 C ATOM 1080 C VAL A 89 62.592 4.094 -8.705 1.00 0.22 C ATOM 1081 O VAL A 89 62.978 4.112 -7.539 1.00 0.19 O ATOM 1082 CB VAL A 89 62.954 1.759 -9.465 1.00 0.24 C ATOM 1083 CG1 VAL A 89 61.465 1.535 -9.737 1.00 0.21 C ATOM 1084 CG2 VAL A 89 63.777 0.831 -10.364 1.00 0.30 C ATOM 0 H VAL A 89 65.148 3.252 -8.725 1.00 0.19 H new ATOM 0 HA VAL A 89 62.985 3.496 -10.743 1.00 0.22 H new ATOM 0 HB VAL A 89 63.183 1.532 -8.424 1.00 0.24 H new ATOM 0 HG11 VAL A 89 61.213 0.492 -9.545 1.00 0.21 H new ATOM 0 HG12 VAL A 89 60.875 2.177 -9.083 1.00 0.21 H new ATOM 0 HG13 VAL A 89 61.245 1.776 -10.777 1.00 0.21 H new ATOM 0 HG21 VAL A 89 63.513 -0.206 -10.156 1.00 0.30 H new ATOM 0 HG22 VAL A 89 63.566 1.056 -11.409 1.00 0.30 H new ATOM 0 HG23 VAL A 89 64.839 0.981 -10.167 1.00 0.30 H new ATOM 1094 N GLY A 90 61.544 4.797 -9.126 1.00 0.27 N ATOM 1095 CA GLY A 90 60.772 5.623 -8.199 1.00 0.30 C ATOM 1096 C GLY A 90 59.402 5.007 -7.936 1.00 0.50 C ATOM 1097 O GLY A 90 58.674 4.671 -8.869 1.00 0.73 O ATOM 0 H GLY A 90 61.212 4.813 -10.090 1.00 0.27 H new ATOM 0 HA2 GLY A 90 61.315 5.728 -7.260 1.00 0.30 H new ATOM 0 HA3 GLY A 90 60.652 6.625 -8.611 1.00 0.30 H new