USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=17 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 42 ASN :FLIP amide:sc= -0.239 F(o=-2.5,f=-1.8) USER MOD Set 1.2: A 84 LYS NZ :NH3+ -121:sc= -1.58 (180deg=-4.18!) USER MOD Set 2.1: A 57 ASN :FLIP amide:sc= -0.282 F(o=-1.6,f=-0.28) USER MOD Set 2.2: A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 172:sc= 0.228 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= -0.11 X(o=-0.11,f=-0.12) USER MOD Single : A 43 ASN : amide:sc= -0.045 K(o=-0.045,f=-1.3!) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.192 F(o=-0.94,f=-0.19) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=-0.0086) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -127:sc= -1.05 (180deg=-3.27!) USER MOD Single : A 61 LYS NZ :NH3+ -146:sc= -0.238 (180deg=-2.24!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 66 TYR OH : rot 123:sc= -2.5! USER MOD Single : A 68 THR OG1 : rot 58:sc= 0.792 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+ -138:sc= -0.0516 (180deg=-0.462) USER MOD Single : A 80 ASN : amide:sc= -0.762 K(o=-0.76,f=-2.6!) USER MOD Single : A 83 THR OG1 : rot 79:sc= 0.238 USER MOD Single : A 85 ASN : amide:sc= -0.156 X(o=-0.16,f=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N ARG A 30 70.141 -8.135 4.277 1.00 0.19 N ATOM 89 CA ARG A 30 71.017 -7.582 5.307 1.00 0.19 C ATOM 90 C ARG A 30 70.628 -6.139 5.620 1.00 0.15 C ATOM 91 O ARG A 30 70.163 -5.417 4.741 1.00 0.13 O ATOM 92 CB ARG A 30 72.476 -7.635 4.848 1.00 0.21 C ATOM 93 CG ARG A 30 72.870 -9.078 4.514 1.00 0.59 C ATOM 94 CD ARG A 30 72.876 -9.930 5.786 1.00 0.95 C ATOM 95 NE ARG A 30 73.398 -11.269 5.495 1.00 1.70 N ATOM 96 CZ ARG A 30 73.072 -12.361 6.205 1.00 2.16 C ATOM 97 NH1 ARG A 30 72.251 -12.311 7.227 1.00 2.37 N ATOM 98 NH2 ARG A 30 73.589 -13.511 5.868 1.00 2.74 N ATOM 0 HA ARG A 30 70.905 -8.182 6.210 1.00 0.19 H new ATOM 0 HB2 ARG A 30 72.613 -7.000 3.973 1.00 0.21 H new ATOM 0 HB3 ARG A 30 73.126 -7.244 5.631 1.00 0.21 H new ATOM 0 HG2 ARG A 30 72.170 -9.496 3.790 1.00 0.59 H new ATOM 0 HG3 ARG A 30 73.856 -9.096 4.050 1.00 0.59 H new ATOM 0 HD2 ARG A 30 73.488 -9.451 6.550 1.00 0.95 H new ATOM 0 HD3 ARG A 30 71.865 -10.005 6.187 1.00 0.95 H new ATOM 0 HE ARG A 30 74.043 -11.377 4.712 1.00 1.70 H new ATOM 0 HH11 ARG A 30 71.837 -11.421 7.506 1.00 2.37 H new ATOM 0 HH12 ARG A 30 72.027 -13.162 7.743 1.00 2.37 H new ATOM 0 HH21 ARG A 30 74.230 -13.570 5.076 1.00 2.74 H new ATOM 0 HH22 ARG A 30 73.352 -14.351 6.396 1.00 2.74 H new ATOM 112 N LYS A 31 70.781 -5.732 6.880 1.00 0.15 N ATOM 113 CA LYS A 31 70.533 -4.340 7.246 1.00 0.13 C ATOM 114 C LYS A 31 71.762 -3.494 6.925 1.00 0.11 C ATOM 115 O LYS A 31 72.891 -3.907 7.186 1.00 0.13 O ATOM 116 CB LYS A 31 70.202 -4.231 8.735 1.00 0.16 C ATOM 117 CG LYS A 31 68.955 -5.060 9.046 1.00 0.92 C ATOM 118 CD LYS A 31 68.457 -4.742 10.458 1.00 0.91 C ATOM 119 CE LYS A 31 69.498 -5.183 11.489 1.00 1.87 C ATOM 120 NZ LYS A 31 68.997 -4.885 12.860 1.00 2.29 N ATOM 0 H LYS A 31 71.070 -6.334 7.651 1.00 0.15 H new ATOM 0 HA LYS A 31 69.683 -3.973 6.671 1.00 0.13 H new ATOM 0 HB2 LYS A 31 71.043 -4.584 9.332 1.00 0.16 H new ATOM 0 HB3 LYS A 31 70.034 -3.188 9.005 1.00 0.16 H new ATOM 0 HG2 LYS A 31 68.173 -4.844 8.318 1.00 0.92 H new ATOM 0 HG3 LYS A 31 69.184 -6.122 8.962 1.00 0.92 H new ATOM 0 HD2 LYS A 31 68.268 -3.673 10.554 1.00 0.91 H new ATOM 0 HD3 LYS A 31 67.511 -5.251 10.643 1.00 0.91 H new ATOM 0 HE2 LYS A 31 69.697 -6.250 11.387 1.00 1.87 H new ATOM 0 HE3 LYS A 31 70.441 -4.665 11.314 1.00 1.87 H new ATOM 0 HZ1 LYS A 31 69.704 -5.185 13.561 1.00 2.29 H new ATOM 0 HZ2 LYS A 31 68.828 -3.863 12.953 1.00 2.29 H new ATOM 0 HZ3 LYS A 31 68.108 -5.399 13.024 1.00 2.29 H new ATOM 134 N VAL A 32 71.540 -2.309 6.358 1.00 0.09 N ATOM 135 CA VAL A 32 72.653 -1.436 5.980 1.00 0.09 C ATOM 136 C VAL A 32 72.380 0.018 6.371 1.00 0.08 C ATOM 137 O VAL A 32 71.298 0.552 6.123 1.00 0.08 O ATOM 138 CB VAL A 32 72.898 -1.544 4.468 1.00 0.10 C ATOM 139 CG1 VAL A 32 74.096 -0.684 4.054 1.00 0.12 C ATOM 140 CG2 VAL A 32 73.196 -3.002 4.104 1.00 0.11 C ATOM 0 H VAL A 32 70.614 -1.934 6.152 1.00 0.09 H new ATOM 0 HA VAL A 32 73.544 -1.760 6.518 1.00 0.09 H new ATOM 0 HB VAL A 32 72.006 -1.195 3.948 1.00 0.10 H new ATOM 0 HG11 VAL A 32 74.254 -0.773 2.979 1.00 0.12 H new ATOM 0 HG12 VAL A 32 73.900 0.358 4.306 1.00 0.12 H new ATOM 0 HG13 VAL A 32 74.987 -1.024 4.581 1.00 0.12 H new ATOM 0 HG21 VAL A 32 73.370 -3.081 3.031 1.00 0.11 H new ATOM 0 HG22 VAL A 32 74.083 -3.337 4.641 1.00 0.11 H new ATOM 0 HG23 VAL A 32 72.347 -3.627 4.381 1.00 0.11 H new ATOM 150 N ASP A 33 73.381 0.640 6.985 1.00 0.09 N ATOM 151 CA ASP A 33 73.323 2.059 7.323 1.00 0.08 C ATOM 152 C ASP A 33 73.468 2.918 6.067 1.00 0.08 C ATOM 153 O ASP A 33 74.153 2.535 5.119 1.00 0.10 O ATOM 154 CB ASP A 33 74.445 2.393 8.312 1.00 0.11 C ATOM 155 CG ASP A 33 74.264 1.582 9.592 1.00 0.74 C ATOM 156 OD1 ASP A 33 73.595 2.068 10.489 1.00 0.47 O ATOM 157 OD2 ASP A 33 74.799 0.488 9.657 1.00 1.59 O ATOM 0 H ASP A 33 74.249 0.180 7.261 1.00 0.09 H new ATOM 0 HA ASP A 33 72.356 2.273 7.778 1.00 0.08 H new ATOM 0 HB2 ASP A 33 75.414 2.172 7.865 1.00 0.11 H new ATOM 0 HB3 ASP A 33 74.435 3.459 8.541 1.00 0.11 H new ATOM 162 N TYR A 34 72.828 4.086 6.057 1.00 0.08 N ATOM 163 CA TYR A 34 72.911 4.987 4.908 1.00 0.09 C ATOM 164 C TYR A 34 74.367 5.294 4.555 1.00 0.11 C ATOM 165 O TYR A 34 74.728 5.354 3.379 1.00 0.13 O ATOM 166 CB TYR A 34 72.160 6.284 5.226 1.00 0.10 C ATOM 167 CG TYR A 34 72.252 7.344 4.150 1.00 0.15 C ATOM 168 CD1 TYR A 34 72.157 6.988 2.800 1.00 0.19 C ATOM 169 CD2 TYR A 34 72.442 8.685 4.506 1.00 0.18 C ATOM 170 CE1 TYR A 34 72.252 7.971 1.808 1.00 0.24 C ATOM 171 CE2 TYR A 34 72.533 9.670 3.513 1.00 0.24 C ATOM 172 CZ TYR A 34 72.438 9.312 2.164 1.00 0.27 C ATOM 173 OH TYR A 34 72.535 10.274 1.178 1.00 0.32 O ATOM 0 H TYR A 34 72.251 4.429 6.825 1.00 0.08 H new ATOM 0 HA TYR A 34 72.453 4.500 4.047 1.00 0.09 H new ATOM 0 HB2 TYR A 34 71.110 6.048 5.396 1.00 0.10 H new ATOM 0 HB3 TYR A 34 72.550 6.695 6.157 1.00 0.10 H new ATOM 0 HD1 TYR A 34 72.010 5.954 2.523 1.00 0.19 H new ATOM 0 HD2 TYR A 34 72.519 8.961 5.547 1.00 0.18 H new ATOM 0 HE1 TYR A 34 72.182 7.694 0.766 1.00 0.24 H new ATOM 0 HE2 TYR A 34 72.676 10.704 3.789 1.00 0.24 H new ATOM 0 HH TYR A 34 72.533 11.164 1.588 1.00 0.32 H new ATOM 183 N SER A 35 75.207 5.456 5.572 1.00 0.13 N ATOM 184 CA SER A 35 76.616 5.755 5.338 1.00 0.16 C ATOM 185 C SER A 35 77.268 4.647 4.515 1.00 0.16 C ATOM 186 O SER A 35 77.993 4.909 3.554 1.00 0.17 O ATOM 187 CB SER A 35 77.347 5.896 6.674 1.00 0.18 C ATOM 188 OG SER A 35 78.663 6.376 6.437 1.00 1.24 O ATOM 0 H SER A 35 74.942 5.387 6.554 1.00 0.13 H new ATOM 0 HA SER A 35 76.684 6.692 4.785 1.00 0.16 H new ATOM 0 HB2 SER A 35 76.808 6.583 7.326 1.00 0.18 H new ATOM 0 HB3 SER A 35 77.384 4.934 7.185 1.00 0.18 H new ATOM 0 HG SER A 35 79.136 6.470 7.290 1.00 1.24 H new ATOM 194 N THR A 36 76.968 3.403 4.872 1.00 0.15 N ATOM 195 CA THR A 36 77.574 2.264 4.191 1.00 0.16 C ATOM 196 C THR A 36 77.147 2.223 2.727 1.00 0.15 C ATOM 197 O THR A 36 77.962 1.948 1.846 1.00 0.17 O ATOM 198 CB THR A 36 77.184 0.961 4.891 1.00 0.16 C ATOM 199 OG1 THR A 36 77.514 1.049 6.270 1.00 0.18 O ATOM 200 CG2 THR A 36 77.937 -0.210 4.257 1.00 0.18 C ATOM 0 H THR A 36 76.318 3.159 5.619 1.00 0.15 H new ATOM 0 HA THR A 36 78.658 2.376 4.231 1.00 0.16 H new ATOM 0 HB THR A 36 76.112 0.799 4.783 1.00 0.16 H new ATOM 0 HG1 THR A 36 77.263 0.215 6.720 1.00 0.18 H new ATOM 0 HG21 THR A 36 77.657 -1.137 4.758 1.00 0.18 H new ATOM 0 HG22 THR A 36 77.681 -0.277 3.200 1.00 0.18 H new ATOM 0 HG23 THR A 36 79.010 -0.051 4.361 1.00 0.18 H new ATOM 208 N PHE A 37 75.876 2.522 2.467 1.00 0.13 N ATOM 209 CA PHE A 37 75.381 2.528 1.094 1.00 0.14 C ATOM 210 C PHE A 37 76.173 3.515 0.240 1.00 0.16 C ATOM 211 O PHE A 37 76.571 3.187 -0.877 1.00 0.17 O ATOM 212 CB PHE A 37 73.889 2.892 1.077 1.00 0.14 C ATOM 213 CG PHE A 37 73.305 3.053 -0.312 1.00 0.17 C ATOM 214 CD1 PHE A 37 72.763 1.955 -0.988 1.00 0.33 C ATOM 215 CD2 PHE A 37 73.325 4.312 -0.925 1.00 0.17 C ATOM 216 CE1 PHE A 37 72.241 2.118 -2.279 1.00 0.37 C ATOM 217 CE2 PHE A 37 72.806 4.473 -2.215 1.00 0.18 C ATOM 218 CZ PHE A 37 72.263 3.376 -2.891 1.00 0.25 C ATOM 0 H PHE A 37 75.182 2.759 3.175 1.00 0.13 H new ATOM 0 HA PHE A 37 75.510 1.530 0.674 1.00 0.14 H new ATOM 0 HB2 PHE A 37 73.332 2.119 1.606 1.00 0.14 H new ATOM 0 HB3 PHE A 37 73.747 3.821 1.629 1.00 0.14 H new ATOM 0 HD1 PHE A 37 72.747 0.984 -0.516 1.00 0.33 H new ATOM 0 HD2 PHE A 37 73.741 5.160 -0.402 1.00 0.17 H new ATOM 0 HE1 PHE A 37 71.821 1.271 -2.802 1.00 0.37 H new ATOM 0 HE2 PHE A 37 72.825 5.444 -2.688 1.00 0.18 H new ATOM 0 HZ PHE A 37 71.861 3.500 -3.886 1.00 0.25 H new ATOM 228 N LEU A 38 76.425 4.708 0.772 1.00 0.17 N ATOM 229 CA LEU A 38 77.138 5.725 0.007 1.00 0.21 C ATOM 230 C LEU A 38 78.530 5.237 -0.378 1.00 0.23 C ATOM 231 O LEU A 38 78.984 5.462 -1.500 1.00 0.25 O ATOM 232 CB LEU A 38 77.246 7.014 0.826 1.00 0.22 C ATOM 233 CG LEU A 38 75.843 7.532 1.152 1.00 0.21 C ATOM 234 CD1 LEU A 38 75.945 8.724 2.105 1.00 0.23 C ATOM 235 CD2 LEU A 38 75.147 7.979 -0.136 1.00 0.23 C ATOM 0 H LEU A 38 76.152 4.991 1.713 1.00 0.17 H new ATOM 0 HA LEU A 38 76.578 5.924 -0.907 1.00 0.21 H new ATOM 0 HB2 LEU A 38 77.799 6.827 1.747 1.00 0.22 H new ATOM 0 HB3 LEU A 38 77.802 7.767 0.267 1.00 0.22 H new ATOM 0 HG LEU A 38 75.268 6.734 1.622 1.00 0.21 H new ATOM 0 HD11 LEU A 38 74.945 9.092 2.336 1.00 0.23 H new ATOM 0 HD12 LEU A 38 76.439 8.413 3.025 1.00 0.23 H new ATOM 0 HD13 LEU A 38 76.524 9.518 1.633 1.00 0.23 H new ATOM 0 HD21 LEU A 38 74.148 8.347 0.099 1.00 0.23 H new ATOM 0 HD22 LEU A 38 75.726 8.774 -0.605 1.00 0.23 H new ATOM 0 HD23 LEU A 38 75.070 7.134 -0.820 1.00 0.23 H new ATOM 247 N GLN A 39 79.192 4.544 0.543 1.00 0.23 N ATOM 248 CA GLN A 39 80.522 4.015 0.262 1.00 0.26 C ATOM 249 C GLN A 39 80.475 3.013 -0.890 1.00 0.24 C ATOM 250 O GLN A 39 81.310 3.052 -1.794 1.00 0.28 O ATOM 251 CB GLN A 39 81.093 3.341 1.512 1.00 0.27 C ATOM 252 CG GLN A 39 82.553 2.955 1.269 1.00 0.31 C ATOM 253 CD GLN A 39 83.435 4.199 1.306 1.00 0.67 C ATOM 254 OE1 GLN A 39 83.547 4.850 2.345 1.00 1.05 O ATOM 255 NE2 GLN A 39 84.069 4.570 0.229 1.00 1.10 N ATOM 0 H GLN A 39 78.836 4.338 1.476 1.00 0.23 H new ATOM 0 HA GLN A 39 81.167 4.845 -0.027 1.00 0.26 H new ATOM 0 HB2 GLN A 39 81.022 4.016 2.365 1.00 0.27 H new ATOM 0 HB3 GLN A 39 80.509 2.454 1.758 1.00 0.27 H new ATOM 0 HG2 GLN A 39 82.881 2.244 2.027 1.00 0.31 H new ATOM 0 HG3 GLN A 39 82.651 2.459 0.304 1.00 0.31 H new ATOM 0 HE21 GLN A 39 83.974 4.029 -0.630 1.00 1.10 H new ATOM 0 HE22 GLN A 39 84.660 5.401 0.246 1.00 1.10 H new ATOM 264 N GLU A 40 79.473 2.140 -0.878 1.00 0.21 N ATOM 265 CA GLU A 40 79.356 1.117 -1.916 1.00 0.21 C ATOM 266 C GLU A 40 79.126 1.741 -3.291 1.00 0.21 C ATOM 267 O GLU A 40 79.609 1.227 -4.303 1.00 0.23 O ATOM 268 CB GLU A 40 78.211 0.162 -1.580 1.00 0.18 C ATOM 269 CG GLU A 40 78.538 -0.574 -0.276 1.00 0.97 C ATOM 270 CD GLU A 40 77.480 -1.628 0.066 1.00 1.58 C ATOM 271 OE1 GLU A 40 76.449 -1.673 -0.587 1.00 1.63 O ATOM 272 OE2 GLU A 40 77.722 -2.385 0.992 1.00 2.35 O ATOM 0 H GLU A 40 78.738 2.118 -0.171 1.00 0.21 H new ATOM 0 HA GLU A 40 80.294 0.564 -1.950 1.00 0.21 H new ATOM 0 HB2 GLU A 40 77.278 0.716 -1.475 1.00 0.18 H new ATOM 0 HB3 GLU A 40 78.068 -0.553 -2.390 1.00 0.18 H new ATOM 0 HG2 GLU A 40 79.513 -1.054 -0.364 1.00 0.97 H new ATOM 0 HG3 GLU A 40 78.610 0.146 0.539 1.00 0.97 H new ATOM 279 N VAL A 41 78.346 2.819 -3.327 1.00 0.20 N ATOM 280 CA VAL A 41 78.129 3.549 -4.573 1.00 0.24 C ATOM 281 C VAL A 41 79.467 4.058 -5.104 1.00 0.28 C ATOM 282 O VAL A 41 79.800 3.856 -6.271 1.00 0.31 O ATOM 283 CB VAL A 41 77.167 4.720 -4.325 1.00 0.25 C ATOM 284 CG1 VAL A 41 76.926 5.499 -5.622 1.00 0.30 C ATOM 285 CG2 VAL A 41 75.825 4.185 -3.819 1.00 0.22 C ATOM 0 H VAL A 41 77.859 3.203 -2.517 1.00 0.20 H new ATOM 0 HA VAL A 41 77.685 2.886 -5.315 1.00 0.24 H new ATOM 0 HB VAL A 41 77.614 5.381 -3.583 1.00 0.25 H new ATOM 0 HG11 VAL A 41 76.242 6.325 -5.428 1.00 0.30 H new ATOM 0 HG12 VAL A 41 77.873 5.891 -5.992 1.00 0.30 H new ATOM 0 HG13 VAL A 41 76.491 4.836 -6.369 1.00 0.30 H new ATOM 0 HG21 VAL A 41 75.144 5.018 -3.644 1.00 0.22 H new ATOM 0 HG22 VAL A 41 75.396 3.516 -4.565 1.00 0.22 H new ATOM 0 HG23 VAL A 41 75.978 3.640 -2.888 1.00 0.22 H new ATOM 295 N ASN A 42 80.254 4.669 -4.228 1.00 0.30 N ATOM 296 CA ASN A 42 81.593 5.126 -4.598 1.00 0.35 C ATOM 297 C ASN A 42 82.461 3.969 -5.100 1.00 0.36 C ATOM 298 O ASN A 42 83.317 4.157 -5.965 1.00 0.41 O ATOM 299 CB ASN A 42 82.259 5.790 -3.391 1.00 0.36 C ATOM 300 CG ASN A 42 81.463 7.021 -2.973 1.00 0.37 C ATOM 301 OD1 ASN A 42 81.111 7.172 -1.725 1.00 0.41 O flip ATOM 302 ND2 ASN A 42 81.144 7.866 -3.810 1.00 0.33 N flip ATOM 0 H ASN A 42 79.993 4.860 -3.261 1.00 0.30 H new ATOM 0 HA ASN A 42 81.495 5.847 -5.410 1.00 0.35 H new ATOM 0 HB2 ASN A 42 82.316 5.084 -2.562 1.00 0.36 H new ATOM 0 HB3 ASN A 42 83.282 6.074 -3.639 1.00 0.36 H new ATOM 0 HD21 ASN A 42 81.419 7.747 -4.785 1.00 0.33 H new ATOM 0 HD22 ASN A 42 80.604 8.685 -3.528 1.00 0.33 H new ATOM 309 N ASN A 43 82.237 2.774 -4.556 1.00 0.33 N ATOM 310 CA ASN A 43 83.005 1.591 -4.946 1.00 0.35 C ATOM 311 C ASN A 43 82.499 0.925 -6.233 1.00 0.33 C ATOM 312 O ASN A 43 83.033 -0.120 -6.611 1.00 0.34 O ATOM 313 CB ASN A 43 82.982 0.568 -3.809 1.00 0.33 C ATOM 314 CG ASN A 43 83.718 1.110 -2.587 1.00 0.36 C ATOM 315 OD1 ASN A 43 84.542 2.017 -2.703 1.00 0.40 O ATOM 316 ND2 ASN A 43 83.467 0.601 -1.412 1.00 0.35 N ATOM 0 H ASN A 43 81.529 2.598 -3.843 1.00 0.33 H new ATOM 0 HA ASN A 43 84.020 1.934 -5.146 1.00 0.35 H new ATOM 0 HB2 ASN A 43 81.951 0.332 -3.545 1.00 0.33 H new ATOM 0 HB3 ASN A 43 83.447 -0.361 -4.138 1.00 0.33 H new ATOM 0 HD21 ASN A 43 83.954 0.955 -0.588 1.00 0.35 H new ATOM 0 HD22 ASN A 43 82.784 -0.151 -1.317 1.00 0.35 H new ATOM 323 N ASP A 44 81.480 1.500 -6.878 1.00 0.31 N ATOM 324 CA ASP A 44 80.963 1.002 -8.151 1.00 0.30 C ATOM 325 C ASP A 44 80.535 -0.466 -8.081 1.00 0.26 C ATOM 326 O ASP A 44 80.678 -1.208 -9.055 1.00 0.27 O ATOM 327 CB ASP A 44 82.030 1.178 -9.234 1.00 0.36 C ATOM 328 CG ASP A 44 81.427 0.921 -10.610 1.00 0.37 C ATOM 329 OD1 ASP A 44 80.773 1.814 -11.125 1.00 0.68 O ATOM 330 OD2 ASP A 44 81.630 -0.163 -11.132 1.00 0.74 O ATOM 0 H ASP A 44 80.991 2.325 -6.530 1.00 0.31 H new ATOM 0 HA ASP A 44 80.073 1.583 -8.392 1.00 0.30 H new ATOM 0 HB2 ASP A 44 82.440 2.187 -9.191 1.00 0.36 H new ATOM 0 HB3 ASP A 44 82.857 0.490 -9.056 1.00 0.36 H new ATOM 335 N GLN A 45 79.998 -0.892 -6.939 1.00 0.23 N ATOM 336 CA GLN A 45 79.503 -2.269 -6.798 1.00 0.22 C ATOM 337 C GLN A 45 77.977 -2.366 -6.704 1.00 0.17 C ATOM 338 O GLN A 45 77.421 -3.456 -6.851 1.00 0.17 O ATOM 339 CB GLN A 45 80.174 -2.899 -5.578 1.00 0.26 C ATOM 340 CG GLN A 45 81.651 -3.076 -5.926 1.00 0.32 C ATOM 341 CD GLN A 45 82.477 -3.459 -4.708 1.00 0.62 C ATOM 342 OE1 GLN A 45 83.552 -2.763 -4.463 1.00 0.99 O flip ATOM 343 NE2 GLN A 45 82.135 -4.383 -3.971 1.00 0.66 N flip ATOM 0 H GLN A 45 79.893 -0.315 -6.104 1.00 0.23 H new ATOM 0 HA GLN A 45 79.764 -2.816 -7.704 1.00 0.22 H new ATOM 0 HB2 GLN A 45 80.057 -2.262 -4.701 1.00 0.26 H new ATOM 0 HB3 GLN A 45 79.716 -3.859 -5.338 1.00 0.26 H new ATOM 0 HG2 GLN A 45 81.754 -3.845 -6.691 1.00 0.32 H new ATOM 0 HG3 GLN A 45 82.038 -2.150 -6.351 1.00 0.32 H new ATOM 0 HE21 GLN A 45 81.291 -4.916 -4.179 1.00 0.66 H new ATOM 0 HE22 GLN A 45 82.696 -4.616 -3.152 1.00 0.66 H new ATOM 352 N VAL A 46 77.295 -1.245 -6.470 1.00 0.16 N ATOM 353 CA VAL A 46 75.833 -1.243 -6.452 1.00 0.14 C ATOM 354 C VAL A 46 75.298 -1.196 -7.882 1.00 0.14 C ATOM 355 O VAL A 46 75.807 -0.446 -8.715 1.00 0.16 O ATOM 356 CB VAL A 46 75.308 -0.044 -5.654 1.00 0.17 C ATOM 357 CG1 VAL A 46 73.782 -0.114 -5.561 1.00 0.19 C ATOM 358 CG2 VAL A 46 75.895 -0.067 -4.240 1.00 0.18 C ATOM 0 H VAL A 46 77.725 -0.337 -6.292 1.00 0.16 H new ATOM 0 HA VAL A 46 75.487 -2.157 -5.970 1.00 0.14 H new ATOM 0 HB VAL A 46 75.604 0.875 -6.160 1.00 0.17 H new ATOM 0 HG11 VAL A 46 73.413 0.740 -4.993 1.00 0.19 H new ATOM 0 HG12 VAL A 46 73.355 -0.095 -6.564 1.00 0.19 H new ATOM 0 HG13 VAL A 46 73.490 -1.037 -5.060 1.00 0.19 H new ATOM 0 HG21 VAL A 46 75.519 0.787 -3.676 1.00 0.18 H new ATOM 0 HG22 VAL A 46 75.602 -0.990 -3.739 1.00 0.18 H new ATOM 0 HG23 VAL A 46 76.982 -0.014 -4.297 1.00 0.18 H new ATOM 368 N ARG A 47 74.270 -1.993 -8.165 1.00 0.13 N ATOM 369 CA ARG A 47 73.728 -2.080 -9.519 1.00 0.15 C ATOM 370 C ARG A 47 72.391 -1.351 -9.629 1.00 0.15 C ATOM 371 O ARG A 47 72.180 -0.546 -10.538 1.00 0.17 O ATOM 372 CB ARG A 47 73.532 -3.553 -9.888 1.00 0.15 C ATOM 373 CG ARG A 47 73.101 -3.674 -11.351 1.00 0.17 C ATOM 374 CD ARG A 47 72.840 -5.145 -11.682 1.00 0.18 C ATOM 375 NE ARG A 47 72.537 -5.298 -13.109 1.00 0.21 N ATOM 376 CZ ARG A 47 73.466 -5.226 -14.075 1.00 1.11 C ATOM 377 NH1 ARG A 47 74.731 -5.008 -13.813 1.00 2.22 N ATOM 378 NH2 ARG A 47 73.096 -5.380 -15.317 1.00 1.07 N ATOM 0 H ARG A 47 73.798 -2.584 -7.480 1.00 0.13 H new ATOM 0 HA ARG A 47 74.433 -1.607 -10.203 1.00 0.15 H new ATOM 0 HB2 ARG A 47 74.459 -4.103 -9.727 1.00 0.15 H new ATOM 0 HB3 ARG A 47 72.779 -4.001 -9.240 1.00 0.15 H new ATOM 0 HG2 ARG A 47 72.201 -3.085 -11.527 1.00 0.17 H new ATOM 0 HG3 ARG A 47 73.876 -3.274 -12.005 1.00 0.17 H new ATOM 0 HD2 ARG A 47 73.713 -5.744 -11.422 1.00 0.18 H new ATOM 0 HD3 ARG A 47 72.008 -5.518 -11.084 1.00 0.18 H new ATOM 0 HE ARG A 47 71.569 -5.468 -13.382 1.00 0.21 H new ATOM 0 HH11 ARG A 47 75.038 -4.887 -12.848 1.00 2.22 H new ATOM 0 HH12 ARG A 47 75.408 -4.960 -14.574 1.00 2.22 H new ATOM 0 HH21 ARG A 47 72.115 -5.552 -15.539 1.00 1.07 H new ATOM 0 HH22 ARG A 47 73.787 -5.329 -16.065 1.00 1.07 H new ATOM 392 N GLU A 48 71.494 -1.634 -8.689 1.00 0.14 N ATOM 393 CA GLU A 48 70.142 -1.083 -8.739 1.00 0.14 C ATOM 394 C GLU A 48 69.709 -0.547 -7.378 1.00 0.13 C ATOM 395 O GLU A 48 69.970 -1.166 -6.348 1.00 0.18 O ATOM 396 CB GLU A 48 69.166 -2.174 -9.189 1.00 0.16 C ATOM 397 CG GLU A 48 67.768 -1.574 -9.385 1.00 0.17 C ATOM 398 CD GLU A 48 66.733 -2.640 -9.763 1.00 0.61 C ATOM 399 OE1 GLU A 48 67.079 -3.811 -9.838 1.00 1.08 O ATOM 400 OE2 GLU A 48 65.592 -2.262 -9.975 1.00 0.59 O ATOM 0 H GLU A 48 71.676 -2.238 -7.888 1.00 0.14 H new ATOM 0 HA GLU A 48 70.137 -0.255 -9.448 1.00 0.14 H new ATOM 0 HB2 GLU A 48 69.513 -2.623 -10.120 1.00 0.16 H new ATOM 0 HB3 GLU A 48 69.129 -2.970 -8.446 1.00 0.16 H new ATOM 0 HG2 GLU A 48 67.456 -1.075 -8.468 1.00 0.17 H new ATOM 0 HG3 GLU A 48 67.806 -0.813 -10.165 1.00 0.17 H new ATOM 407 N ALA A 49 69.016 0.590 -7.391 1.00 0.12 N ATOM 408 CA ALA A 49 68.477 1.165 -6.161 1.00 0.13 C ATOM 409 C ALA A 49 67.029 1.613 -6.357 1.00 0.11 C ATOM 410 O ALA A 49 66.735 2.498 -7.161 1.00 0.12 O ATOM 411 CB ALA A 49 69.329 2.359 -5.729 1.00 0.18 C ATOM 0 H ALA A 49 68.816 1.128 -8.234 1.00 0.12 H new ATOM 0 HA ALA A 49 68.501 0.399 -5.386 1.00 0.13 H new ATOM 0 HB1 ALA A 49 68.922 2.783 -4.811 1.00 0.18 H new ATOM 0 HB2 ALA A 49 70.353 2.031 -5.554 1.00 0.18 H new ATOM 0 HB3 ALA A 49 69.320 3.115 -6.514 1.00 0.18 H new ATOM 417 N ARG A 50 66.120 0.966 -5.634 1.00 0.12 N ATOM 418 CA ARG A 50 64.719 1.370 -5.629 1.00 0.13 C ATOM 419 C ARG A 50 64.453 2.321 -4.466 1.00 0.16 C ATOM 420 O ARG A 50 64.884 2.061 -3.343 1.00 0.21 O ATOM 421 CB ARG A 50 63.827 0.138 -5.481 1.00 0.16 C ATOM 422 CG ARG A 50 63.945 -0.740 -6.729 1.00 0.16 C ATOM 423 CD ARG A 50 62.956 -1.904 -6.637 1.00 0.22 C ATOM 424 NE ARG A 50 63.188 -2.680 -5.415 1.00 1.33 N ATOM 425 CZ ARG A 50 62.317 -3.580 -4.933 1.00 2.05 C ATOM 426 NH1 ARG A 50 61.180 -3.842 -5.531 1.00 2.44 N ATOM 427 NH2 ARG A 50 62.613 -4.217 -3.833 1.00 2.82 N ATOM 0 H ARG A 50 66.329 0.160 -5.044 1.00 0.12 H new ATOM 0 HA ARG A 50 64.496 1.875 -6.569 1.00 0.13 H new ATOM 0 HB2 ARG A 50 64.118 -0.429 -4.597 1.00 0.16 H new ATOM 0 HB3 ARG A 50 62.791 0.443 -5.336 1.00 0.16 H new ATOM 0 HG2 ARG A 50 63.743 -0.148 -7.622 1.00 0.16 H new ATOM 0 HG3 ARG A 50 64.962 -1.121 -6.822 1.00 0.16 H new ATOM 0 HD2 ARG A 50 61.935 -1.523 -6.644 1.00 0.22 H new ATOM 0 HD3 ARG A 50 63.062 -2.549 -7.510 1.00 0.22 H new ATOM 0 HE ARG A 50 64.058 -2.528 -4.904 1.00 1.33 H new ATOM 0 HH11 ARG A 50 60.933 -3.355 -6.392 1.00 2.44 H new ATOM 0 HH12 ARG A 50 60.543 -4.533 -5.135 1.00 2.44 H new ATOM 0 HH21 ARG A 50 63.494 -4.027 -3.355 1.00 2.82 H new ATOM 0 HH22 ARG A 50 61.964 -4.905 -3.451 1.00 2.82 H new ATOM 441 N ILE A 51 63.691 3.381 -4.719 1.00 0.16 N ATOM 442 CA ILE A 51 63.380 4.364 -3.682 1.00 0.18 C ATOM 443 C ILE A 51 61.886 4.358 -3.360 1.00 0.13 C ATOM 444 O ILE A 51 61.049 4.579 -4.236 1.00 0.19 O ATOM 445 CB ILE A 51 63.809 5.760 -4.160 1.00 0.30 C ATOM 446 CG1 ILE A 51 65.309 5.753 -4.476 1.00 0.41 C ATOM 447 CG2 ILE A 51 63.533 6.807 -3.076 1.00 0.34 C ATOM 448 CD1 ILE A 51 65.704 7.079 -5.130 1.00 0.56 C ATOM 0 H ILE A 51 63.278 3.582 -5.630 1.00 0.16 H new ATOM 0 HA ILE A 51 63.925 4.104 -2.774 1.00 0.18 H new ATOM 0 HB ILE A 51 63.238 6.013 -5.053 1.00 0.30 H new ATOM 0 HG12 ILE A 51 65.883 5.602 -3.561 1.00 0.41 H new ATOM 0 HG13 ILE A 51 65.546 4.923 -5.142 1.00 0.41 H new ATOM 0 HG21 ILE A 51 63.843 7.790 -3.432 1.00 0.34 H new ATOM 0 HG22 ILE A 51 62.467 6.823 -2.849 1.00 0.34 H new ATOM 0 HG23 ILE A 51 64.092 6.554 -2.175 1.00 0.34 H new ATOM 0 HD11 ILE A 51 66.771 7.071 -5.353 1.00 0.56 H new ATOM 0 HD12 ILE A 51 65.141 7.211 -6.054 1.00 0.56 H new ATOM 0 HD13 ILE A 51 65.482 7.901 -4.449 1.00 0.56 H new ATOM 460 N ASN A 52 61.572 4.152 -2.085 1.00 0.17 N ATOM 461 CA ASN A 52 60.194 4.202 -1.615 1.00 0.18 C ATOM 462 C ASN A 52 60.146 4.907 -0.263 1.00 0.16 C ATOM 463 O ASN A 52 60.422 4.302 0.775 1.00 0.16 O ATOM 464 CB ASN A 52 59.635 2.784 -1.477 1.00 0.25 C ATOM 465 CG ASN A 52 58.124 2.833 -1.267 1.00 0.34 C ATOM 466 OD1 ASN A 52 57.384 3.240 -2.162 1.00 0.88 O ATOM 467 ND2 ASN A 52 57.622 2.442 -0.129 1.00 0.76 N ATOM 0 H ASN A 52 62.257 3.948 -1.357 1.00 0.17 H new ATOM 0 HA ASN A 52 59.589 4.752 -2.336 1.00 0.18 H new ATOM 0 HB2 ASN A 52 59.867 2.205 -2.371 1.00 0.25 H new ATOM 0 HB3 ASN A 52 60.110 2.278 -0.637 1.00 0.25 H new ATOM 0 HD21 ASN A 52 56.614 2.473 0.021 1.00 0.76 H new ATOM 0 HD22 ASN A 52 58.238 2.105 0.611 1.00 0.76 H new ATOM 474 N GLY A 53 59.837 6.199 -0.284 1.00 0.17 N ATOM 475 CA GLY A 53 59.784 6.973 0.949 1.00 0.19 C ATOM 476 C GLY A 53 61.150 7.002 1.630 1.00 0.19 C ATOM 477 O GLY A 53 62.167 7.288 0.999 1.00 0.21 O ATOM 0 H GLY A 53 59.622 6.726 -1.130 1.00 0.17 H new ATOM 0 HA2 GLY A 53 59.460 7.991 0.731 1.00 0.19 H new ATOM 0 HA3 GLY A 53 59.045 6.540 1.624 1.00 0.19 H new ATOM 481 N ARG A 54 61.156 6.702 2.924 1.00 0.19 N ATOM 482 CA ARG A 54 62.388 6.711 3.711 1.00 0.20 C ATOM 483 C ARG A 54 63.288 5.509 3.406 1.00 0.20 C ATOM 484 O ARG A 54 64.485 5.556 3.684 1.00 0.21 O ATOM 485 CB ARG A 54 62.042 6.721 5.201 1.00 0.22 C ATOM 486 CG ARG A 54 63.293 6.973 6.046 1.00 0.24 C ATOM 487 CD ARG A 54 62.907 6.929 7.526 1.00 0.27 C ATOM 488 NE ARG A 54 64.053 7.277 8.371 1.00 0.25 N ATOM 489 CZ ARG A 54 63.930 7.780 9.610 1.00 0.38 C ATOM 490 NH1 ARG A 54 62.762 8.026 10.153 1.00 0.62 N ATOM 491 NH2 ARG A 54 65.009 8.036 10.298 1.00 0.41 N ATOM 0 H ARG A 54 60.321 6.449 3.453 1.00 0.19 H new ATOM 0 HA ARG A 54 62.940 7.611 3.439 1.00 0.20 H new ATOM 0 HB2 ARG A 54 61.300 7.494 5.402 1.00 0.22 H new ATOM 0 HB3 ARG A 54 61.594 5.768 5.482 1.00 0.22 H new ATOM 0 HG2 ARG A 54 64.051 6.220 5.831 1.00 0.24 H new ATOM 0 HG3 ARG A 54 63.727 7.942 5.798 1.00 0.24 H new ATOM 0 HD2 ARG A 54 62.087 7.622 7.714 1.00 0.27 H new ATOM 0 HD3 ARG A 54 62.548 5.933 7.784 1.00 0.27 H new ATOM 0 HE ARG A 54 64.991 7.130 7.999 1.00 0.25 H new ATOM 0 HH11 ARG A 54 61.907 7.835 9.631 1.00 0.62 H new ATOM 0 HH12 ARG A 54 62.709 8.408 11.097 1.00 0.62 H new ATOM 0 HH21 ARG A 54 65.927 7.854 9.893 1.00 0.41 H new ATOM 0 HH22 ARG A 54 64.934 8.418 11.241 1.00 0.41 H new ATOM 505 N GLU A 55 62.728 4.430 2.853 1.00 0.21 N ATOM 506 CA GLU A 55 63.485 3.193 2.689 1.00 0.23 C ATOM 507 C GLU A 55 63.945 3.008 1.248 1.00 0.21 C ATOM 508 O GLU A 55 63.216 3.310 0.306 1.00 0.23 O ATOM 509 CB GLU A 55 62.614 2.001 3.097 1.00 0.25 C ATOM 510 CG GLU A 55 62.233 2.128 4.576 1.00 0.93 C ATOM 511 CD GLU A 55 61.433 0.916 5.064 1.00 1.83 C ATOM 512 OE1 GLU A 55 61.022 0.103 4.248 1.00 2.29 O ATOM 513 OE2 GLU A 55 61.239 0.817 6.264 1.00 2.44 O ATOM 0 H GLU A 55 61.766 4.390 2.516 1.00 0.21 H new ATOM 0 HA GLU A 55 64.368 3.252 3.326 1.00 0.23 H new ATOM 0 HB2 GLU A 55 61.716 1.966 2.481 1.00 0.25 H new ATOM 0 HB3 GLU A 55 63.153 1.069 2.928 1.00 0.25 H new ATOM 0 HG2 GLU A 55 63.137 2.233 5.176 1.00 0.93 H new ATOM 0 HG3 GLU A 55 61.646 3.034 4.723 1.00 0.93 H new ATOM 520 N ILE A 56 65.171 2.523 1.090 1.00 0.18 N ATOM 521 CA ILE A 56 65.696 2.174 -0.225 1.00 0.17 C ATOM 522 C ILE A 56 66.033 0.687 -0.249 1.00 0.15 C ATOM 523 O ILE A 56 66.695 0.186 0.657 1.00 0.13 O ATOM 524 CB ILE A 56 66.962 2.986 -0.530 1.00 0.18 C ATOM 525 CG1 ILE A 56 66.658 4.483 -0.418 1.00 0.20 C ATOM 526 CG2 ILE A 56 67.451 2.684 -1.949 1.00 0.18 C ATOM 527 CD1 ILE A 56 67.958 5.283 -0.540 1.00 0.22 C ATOM 0 H ILE A 56 65.822 2.362 1.859 1.00 0.18 H new ATOM 0 HA ILE A 56 64.943 2.401 -0.980 1.00 0.17 H new ATOM 0 HB ILE A 56 67.734 2.711 0.188 1.00 0.18 H new ATOM 0 HG12 ILE A 56 65.961 4.782 -1.201 1.00 0.20 H new ATOM 0 HG13 ILE A 56 66.177 4.696 0.536 1.00 0.20 H new ATOM 0 HG21 ILE A 56 68.350 3.265 -2.156 1.00 0.18 H new ATOM 0 HG22 ILE A 56 67.678 1.621 -2.037 1.00 0.18 H new ATOM 0 HG23 ILE A 56 66.674 2.950 -2.666 1.00 0.18 H new ATOM 0 HD11 ILE A 56 67.739 6.348 -0.460 1.00 0.22 H new ATOM 0 HD12 ILE A 56 68.641 4.992 0.258 1.00 0.22 H new ATOM 0 HD13 ILE A 56 68.421 5.079 -1.505 1.00 0.22 H new ATOM 539 N ASN A 57 65.583 -0.014 -1.284 1.00 0.16 N ATOM 540 CA ASN A 57 65.928 -1.423 -1.444 1.00 0.16 C ATOM 541 C ASN A 57 67.010 -1.544 -2.508 1.00 0.15 C ATOM 542 O ASN A 57 66.859 -1.016 -3.607 1.00 0.17 O ATOM 543 CB ASN A 57 64.697 -2.230 -1.859 1.00 0.19 C ATOM 544 CG ASN A 57 63.600 -2.089 -0.808 1.00 0.24 C ATOM 545 OD1 ASN A 57 63.894 -2.242 0.454 1.00 1.23 O flip ATOM 546 ND2 ASN A 57 62.444 -1.832 -1.147 1.00 0.96 N flip ATOM 0 H ASN A 57 64.985 0.365 -2.018 1.00 0.16 H new ATOM 0 HA ASN A 57 66.292 -1.818 -0.496 1.00 0.16 H new ATOM 0 HB2 ASN A 57 64.333 -1.881 -2.825 1.00 0.19 H new ATOM 0 HB3 ASN A 57 64.964 -3.280 -1.979 1.00 0.19 H new ATOM 0 HD21 ASN A 57 62.217 -1.713 -2.134 1.00 0.96 H new ATOM 0 HD22 ASN A 57 61.714 -1.738 -0.441 1.00 0.96 H new ATOM 553 N VAL A 58 68.097 -2.237 -2.192 1.00 0.14 N ATOM 554 CA VAL A 58 69.278 -2.219 -3.055 1.00 0.13 C ATOM 555 C VAL A 58 69.692 -3.633 -3.452 1.00 0.11 C ATOM 556 O VAL A 58 69.679 -4.552 -2.631 1.00 0.10 O ATOM 557 CB VAL A 58 70.443 -1.532 -2.329 1.00 0.14 C ATOM 558 CG1 VAL A 58 71.643 -1.403 -3.272 1.00 0.15 C ATOM 559 CG2 VAL A 58 70.033 -0.131 -1.856 1.00 0.16 C ATOM 0 H VAL A 58 68.188 -2.813 -1.355 1.00 0.14 H new ATOM 0 HA VAL A 58 69.027 -1.665 -3.960 1.00 0.13 H new ATOM 0 HB VAL A 58 70.712 -2.140 -1.465 1.00 0.14 H new ATOM 0 HG11 VAL A 58 72.465 -0.915 -2.749 1.00 0.15 H new ATOM 0 HG12 VAL A 58 71.958 -2.394 -3.598 1.00 0.15 H new ATOM 0 HG13 VAL A 58 71.361 -0.808 -4.141 1.00 0.15 H new ATOM 0 HG21 VAL A 58 70.872 0.340 -1.344 1.00 0.16 H new ATOM 0 HG22 VAL A 58 69.747 0.474 -2.716 1.00 0.16 H new ATOM 0 HG23 VAL A 58 69.188 -0.211 -1.172 1.00 0.16 H new ATOM 569 N THR A 59 70.072 -3.783 -4.717 1.00 0.12 N ATOM 570 CA THR A 59 70.624 -5.041 -5.211 1.00 0.12 C ATOM 571 C THR A 59 72.057 -4.818 -5.690 1.00 0.14 C ATOM 572 O THR A 59 72.327 -3.904 -6.472 1.00 0.15 O ATOM 573 CB THR A 59 69.768 -5.564 -6.368 1.00 0.15 C ATOM 574 OG1 THR A 59 68.422 -5.692 -5.936 1.00 0.15 O ATOM 575 CG2 THR A 59 70.290 -6.927 -6.828 1.00 0.17 C ATOM 0 H THR A 59 70.008 -3.047 -5.421 1.00 0.12 H new ATOM 0 HA THR A 59 70.623 -5.775 -4.405 1.00 0.12 H new ATOM 0 HB THR A 59 69.821 -4.863 -7.201 1.00 0.15 H new ATOM 0 HG1 THR A 59 67.871 -6.025 -6.675 1.00 0.15 H new ATOM 0 HG21 THR A 59 69.676 -7.293 -7.651 1.00 0.17 H new ATOM 0 HG22 THR A 59 71.323 -6.827 -7.162 1.00 0.17 H new ATOM 0 HG23 THR A 59 70.243 -7.633 -5.999 1.00 0.17 H new ATOM 583 N LYS A 60 72.974 -5.643 -5.198 1.00 0.15 N ATOM 584 CA LYS A 60 74.369 -5.563 -5.616 1.00 0.20 C ATOM 585 C LYS A 60 74.600 -6.389 -6.874 1.00 0.24 C ATOM 586 O LYS A 60 73.849 -7.321 -7.161 1.00 0.24 O ATOM 587 CB LYS A 60 75.273 -6.088 -4.499 1.00 0.21 C ATOM 588 CG LYS A 60 75.174 -5.165 -3.282 1.00 0.87 C ATOM 589 CD LYS A 60 75.957 -5.769 -2.114 1.00 0.89 C ATOM 590 CE LYS A 60 77.458 -5.748 -2.425 1.00 1.70 C ATOM 591 NZ LYS A 60 77.830 -6.988 -3.163 1.00 1.91 N ATOM 0 H LYS A 60 72.778 -6.372 -4.512 1.00 0.15 H new ATOM 0 HA LYS A 60 74.606 -4.520 -5.827 1.00 0.20 H new ATOM 0 HB2 LYS A 60 74.978 -7.101 -4.225 1.00 0.21 H new ATOM 0 HB3 LYS A 60 76.305 -6.139 -4.846 1.00 0.21 H new ATOM 0 HG2 LYS A 60 75.570 -4.180 -3.527 1.00 0.87 H new ATOM 0 HG3 LYS A 60 74.130 -5.028 -3.001 1.00 0.87 H new ATOM 0 HD2 LYS A 60 75.758 -5.206 -1.202 1.00 0.89 H new ATOM 0 HD3 LYS A 60 75.628 -6.793 -1.935 1.00 0.89 H new ATOM 0 HE2 LYS A 60 77.704 -4.869 -3.021 1.00 1.70 H new ATOM 0 HE3 LYS A 60 78.031 -5.677 -1.500 1.00 1.70 H new ATOM 0 HZ1 LYS A 60 78.623 -7.455 -2.679 1.00 1.91 H new ATOM 0 HZ2 LYS A 60 77.014 -7.632 -3.192 1.00 1.91 H new ATOM 0 HZ3 LYS A 60 78.113 -6.743 -4.133 1.00 1.91 H new ATOM 605 N LYS A 61 75.661 -6.068 -7.608 1.00 0.31 N ATOM 606 CA LYS A 61 75.990 -6.820 -8.817 1.00 0.36 C ATOM 607 C LYS A 61 76.103 -8.328 -8.546 1.00 0.33 C ATOM 608 O LYS A 61 75.876 -9.139 -9.444 1.00 0.35 O ATOM 609 CB LYS A 61 77.287 -6.273 -9.432 1.00 0.46 C ATOM 610 CG LYS A 61 78.496 -6.584 -8.542 1.00 1.13 C ATOM 611 CD LYS A 61 79.744 -5.918 -9.127 1.00 1.08 C ATOM 612 CE LYS A 61 80.993 -6.480 -8.445 1.00 2.17 C ATOM 613 NZ LYS A 61 80.904 -6.250 -6.976 1.00 2.43 N ATOM 0 H LYS A 61 76.301 -5.303 -7.392 1.00 0.31 H new ATOM 0 HA LYS A 61 75.174 -6.689 -9.528 1.00 0.36 H new ATOM 0 HB2 LYS A 61 77.437 -6.710 -10.419 1.00 0.46 H new ATOM 0 HB3 LYS A 61 77.201 -5.195 -9.570 1.00 0.46 H new ATOM 0 HG2 LYS A 61 78.318 -6.222 -7.529 1.00 1.13 H new ATOM 0 HG3 LYS A 61 78.644 -7.662 -8.474 1.00 1.13 H new ATOM 0 HD2 LYS A 61 79.793 -6.095 -10.201 1.00 1.08 H new ATOM 0 HD3 LYS A 61 79.694 -4.839 -8.984 1.00 1.08 H new ATOM 0 HE2 LYS A 61 81.084 -7.546 -8.652 1.00 2.17 H new ATOM 0 HE3 LYS A 61 81.886 -6.000 -8.845 1.00 2.17 H new ATOM 0 HZ1 LYS A 61 81.855 -6.074 -6.594 1.00 2.43 H new ATOM 0 HZ2 LYS A 61 80.298 -5.426 -6.790 1.00 2.43 H new ATOM 0 HZ3 LYS A 61 80.497 -7.090 -6.517 1.00 2.43 H new ATOM 627 N ASP A 62 76.450 -8.704 -7.315 1.00 0.29 N ATOM 628 CA ASP A 62 76.648 -10.114 -6.977 1.00 0.30 C ATOM 629 C ASP A 62 75.352 -10.814 -6.547 1.00 0.28 C ATOM 630 O ASP A 62 75.403 -11.882 -5.937 1.00 0.30 O ATOM 631 CB ASP A 62 77.678 -10.225 -5.851 1.00 0.32 C ATOM 632 CG ASP A 62 78.259 -11.634 -5.807 1.00 0.40 C ATOM 633 OD1 ASP A 62 79.256 -11.863 -6.474 1.00 1.11 O ATOM 634 OD2 ASP A 62 77.702 -12.464 -5.109 1.00 0.81 O ATOM 0 H ASP A 62 76.599 -8.058 -6.540 1.00 0.29 H new ATOM 0 HA ASP A 62 77.000 -10.614 -7.879 1.00 0.30 H new ATOM 0 HB2 ASP A 62 78.476 -9.499 -6.005 1.00 0.32 H new ATOM 0 HB3 ASP A 62 77.211 -9.986 -4.896 1.00 0.32 H new ATOM 639 N SER A 63 74.192 -10.227 -6.857 1.00 0.26 N ATOM 640 CA SER A 63 72.891 -10.826 -6.530 1.00 0.28 C ATOM 641 C SER A 63 72.556 -10.776 -5.033 1.00 0.24 C ATOM 642 O SER A 63 71.457 -11.174 -4.644 1.00 0.26 O ATOM 643 CB SER A 63 72.818 -12.280 -7.014 1.00 0.36 C ATOM 644 OG SER A 63 73.372 -12.365 -8.321 1.00 1.09 O ATOM 0 H SER A 63 74.126 -9.330 -7.338 1.00 0.26 H new ATOM 0 HA SER A 63 72.151 -10.220 -7.052 1.00 0.28 H new ATOM 0 HB2 SER A 63 73.364 -12.931 -6.331 1.00 0.36 H new ATOM 0 HB3 SER A 63 71.783 -12.622 -7.022 1.00 0.36 H new ATOM 0 HG SER A 63 73.330 -13.292 -8.635 1.00 1.09 H new ATOM 650 N ASN A 64 73.475 -10.298 -4.193 1.00 0.20 N ATOM 651 CA ASN A 64 73.192 -10.155 -2.768 1.00 0.18 C ATOM 652 C ASN A 64 72.247 -8.979 -2.543 1.00 0.15 C ATOM 653 O ASN A 64 72.429 -7.914 -3.130 1.00 0.14 O ATOM 654 CB ASN A 64 74.493 -9.924 -1.997 1.00 0.19 C ATOM 655 CG ASN A 64 75.436 -11.106 -2.199 1.00 0.24 C ATOM 656 OD1 ASN A 64 74.996 -12.256 -2.211 1.00 0.85 O ATOM 657 ND2 ASN A 64 76.713 -10.891 -2.362 1.00 0.87 N ATOM 0 H ASN A 64 74.412 -10.007 -4.472 1.00 0.20 H new ATOM 0 HA ASN A 64 72.721 -11.069 -2.408 1.00 0.18 H new ATOM 0 HB2 ASN A 64 74.970 -9.005 -2.339 1.00 0.19 H new ATOM 0 HB3 ASN A 64 74.279 -9.796 -0.936 1.00 0.19 H new ATOM 0 HD21 ASN A 64 77.349 -11.677 -2.500 1.00 0.87 H new ATOM 0 HD22 ASN A 64 77.075 -9.937 -2.352 1.00 0.87 H new ATOM 664 N ARG A 65 71.232 -9.173 -1.703 1.00 0.15 N ATOM 665 CA ARG A 65 70.232 -8.131 -1.475 1.00 0.14 C ATOM 666 C ARG A 65 70.305 -7.575 -0.055 1.00 0.12 C ATOM 667 O ARG A 65 70.587 -8.292 0.910 1.00 0.14 O ATOM 668 CB ARG A 65 68.835 -8.707 -1.719 1.00 0.18 C ATOM 669 CG ARG A 65 68.715 -9.148 -3.178 1.00 0.21 C ATOM 670 CD ARG A 65 67.292 -9.636 -3.454 1.00 0.51 C ATOM 671 NE ARG A 65 67.218 -10.250 -4.782 1.00 1.47 N ATOM 672 CZ ARG A 65 66.079 -10.717 -5.320 1.00 2.00 C ATOM 673 NH1 ARG A 65 64.932 -10.655 -4.689 1.00 2.52 N ATOM 674 NH2 ARG A 65 66.117 -11.248 -6.510 1.00 2.51 N ATOM 0 H ARG A 65 71.081 -10.032 -1.174 1.00 0.15 H new ATOM 0 HA ARG A 65 70.436 -7.314 -2.168 1.00 0.14 H new ATOM 0 HB2 ARG A 65 68.658 -9.554 -1.056 1.00 0.18 H new ATOM 0 HB3 ARG A 65 68.076 -7.959 -1.490 1.00 0.18 H new ATOM 0 HG2 ARG A 65 68.960 -8.318 -3.840 1.00 0.21 H new ATOM 0 HG3 ARG A 65 69.430 -9.944 -3.387 1.00 0.21 H new ATOM 0 HD2 ARG A 65 66.993 -10.358 -2.694 1.00 0.51 H new ATOM 0 HD3 ARG A 65 66.594 -8.801 -3.392 1.00 0.51 H new ATOM 0 HE ARG A 65 68.077 -10.327 -5.327 1.00 1.47 H new ATOM 0 HH11 ARG A 65 64.884 -10.242 -3.758 1.00 2.52 H new ATOM 0 HH12 ARG A 65 64.087 -11.020 -5.129 1.00 2.52 H new ATOM 0 HH21 ARG A 65 67.001 -11.303 -7.016 1.00 2.51 H new ATOM 0 HH22 ARG A 65 65.263 -11.608 -6.935 1.00 2.51 H new ATOM 688 N TYR A 66 70.025 -6.282 0.067 1.00 0.10 N ATOM 689 CA TYR A 66 69.986 -5.644 1.376 1.00 0.10 C ATOM 690 C TYR A 66 69.048 -4.440 1.369 1.00 0.09 C ATOM 691 O TYR A 66 68.670 -3.938 0.312 1.00 0.10 O ATOM 692 CB TYR A 66 71.397 -5.225 1.802 1.00 0.10 C ATOM 693 CG TYR A 66 71.978 -4.070 1.018 1.00 0.09 C ATOM 694 CD1 TYR A 66 71.664 -2.753 1.376 1.00 0.09 C ATOM 695 CD2 TYR A 66 72.852 -4.316 -0.047 1.00 0.12 C ATOM 696 CE1 TYR A 66 72.223 -1.683 0.669 1.00 0.12 C ATOM 697 CE2 TYR A 66 73.409 -3.245 -0.758 1.00 0.15 C ATOM 698 CZ TYR A 66 73.095 -1.929 -0.398 1.00 0.15 C ATOM 699 OH TYR A 66 73.648 -0.873 -1.092 1.00 0.19 O ATOM 0 H TYR A 66 69.824 -5.661 -0.717 1.00 0.10 H new ATOM 0 HA TYR A 66 69.602 -6.365 2.098 1.00 0.10 H new ATOM 0 HB2 TYR A 66 71.378 -4.956 2.858 1.00 0.10 H new ATOM 0 HB3 TYR A 66 72.061 -6.084 1.704 1.00 0.10 H new ATOM 0 HD1 TYR A 66 70.990 -2.563 2.198 1.00 0.09 H new ATOM 0 HD2 TYR A 66 73.097 -5.332 -0.321 1.00 0.12 H new ATOM 0 HE1 TYR A 66 71.982 -0.667 0.946 1.00 0.12 H new ATOM 0 HE2 TYR A 66 74.080 -3.434 -1.583 1.00 0.15 H new ATOM 0 HH TYR A 66 74.625 -0.935 -1.057 1.00 0.19 H new ATOM 709 N THR A 67 68.678 -3.982 2.560 1.00 0.09 N ATOM 710 CA THR A 67 67.795 -2.829 2.700 1.00 0.10 C ATOM 711 C THR A 67 68.448 -1.773 3.584 1.00 0.09 C ATOM 712 O THR A 67 69.041 -2.091 4.616 1.00 0.10 O ATOM 713 CB THR A 67 66.462 -3.261 3.316 1.00 0.12 C ATOM 714 OG1 THR A 67 65.910 -4.321 2.548 1.00 0.14 O ATOM 715 CG2 THR A 67 65.494 -2.078 3.327 1.00 0.14 C ATOM 0 H THR A 67 68.977 -4.393 3.445 1.00 0.09 H new ATOM 0 HA THR A 67 67.614 -2.406 1.712 1.00 0.10 H new ATOM 0 HB THR A 67 66.627 -3.600 4.339 1.00 0.12 H new ATOM 0 HG1 THR A 67 65.057 -4.600 2.942 1.00 0.14 H new ATOM 0 HG21 THR A 67 64.546 -2.388 3.766 1.00 0.14 H new ATOM 0 HG22 THR A 67 65.919 -1.266 3.917 1.00 0.14 H new ATOM 0 HG23 THR A 67 65.326 -1.736 2.306 1.00 0.14 H new ATOM 723 N THR A 68 68.341 -0.512 3.180 1.00 0.09 N ATOM 724 CA THR A 68 68.948 0.581 3.940 1.00 0.09 C ATOM 725 C THR A 68 67.926 1.671 4.250 1.00 0.11 C ATOM 726 O THR A 68 67.033 1.943 3.451 1.00 0.14 O ATOM 727 CB THR A 68 70.118 1.174 3.147 1.00 0.10 C ATOM 728 OG1 THR A 68 70.719 2.215 3.902 1.00 0.11 O ATOM 729 CG2 THR A 68 69.622 1.723 1.808 1.00 0.12 C ATOM 0 H THR A 68 67.845 -0.220 2.338 1.00 0.09 H new ATOM 0 HA THR A 68 69.312 0.179 4.886 1.00 0.09 H new ATOM 0 HB THR A 68 70.853 0.393 2.954 1.00 0.10 H new ATOM 0 HG1 THR A 68 71.017 1.862 4.767 1.00 0.11 H new ATOM 0 HG21 THR A 68 70.461 2.142 1.253 1.00 0.12 H new ATOM 0 HG22 THR A 68 69.170 0.917 1.229 1.00 0.12 H new ATOM 0 HG23 THR A 68 68.880 2.502 1.986 1.00 0.12 H new ATOM 737 N TYR A 69 68.068 2.293 5.417 1.00 0.09 N ATOM 738 CA TYR A 69 67.181 3.386 5.807 1.00 0.10 C ATOM 739 C TYR A 69 67.891 4.725 5.635 1.00 0.10 C ATOM 740 O TYR A 69 69.093 4.827 5.885 1.00 0.09 O ATOM 741 CB TYR A 69 66.760 3.221 7.268 1.00 0.12 C ATOM 742 CG TYR A 69 66.043 1.922 7.547 1.00 0.16 C ATOM 743 CD1 TYR A 69 66.771 0.787 7.924 1.00 0.26 C ATOM 744 CD2 TYR A 69 64.648 1.853 7.434 1.00 0.16 C ATOM 745 CE1 TYR A 69 66.106 -0.417 8.185 1.00 0.30 C ATOM 746 CE2 TYR A 69 63.984 0.650 7.695 1.00 0.20 C ATOM 747 CZ TYR A 69 64.712 -0.485 8.071 1.00 0.24 C ATOM 748 OH TYR A 69 64.056 -1.671 8.329 1.00 0.29 O ATOM 0 H TYR A 69 68.784 2.061 6.106 1.00 0.09 H new ATOM 0 HA TYR A 69 66.297 3.362 5.169 1.00 0.10 H new ATOM 0 HB2 TYR A 69 67.645 3.281 7.901 1.00 0.12 H new ATOM 0 HB3 TYR A 69 66.111 4.052 7.547 1.00 0.12 H new ATOM 0 HD1 TYR A 69 67.846 0.840 8.013 1.00 0.26 H new ATOM 0 HD2 TYR A 69 64.086 2.729 7.145 1.00 0.16 H new ATOM 0 HE1 TYR A 69 66.668 -1.293 8.474 1.00 0.30 H new ATOM 0 HE2 TYR A 69 62.909 0.597 7.606 1.00 0.20 H new ATOM 0 HH TYR A 69 63.092 -1.545 8.205 1.00 0.29 H new ATOM 758 N ILE A 70 67.152 5.748 5.209 1.00 0.12 N ATOM 759 CA ILE A 70 67.746 7.072 5.032 1.00 0.13 C ATOM 760 C ILE A 70 67.463 7.946 6.261 1.00 0.13 C ATOM 761 O ILE A 70 66.324 8.391 6.421 1.00 0.16 O ATOM 762 CB ILE A 70 67.155 7.778 3.803 1.00 0.17 C ATOM 763 CG1 ILE A 70 67.203 6.874 2.566 1.00 0.18 C ATOM 764 CG2 ILE A 70 67.976 9.035 3.518 1.00 0.19 C ATOM 765 CD1 ILE A 70 66.409 7.528 1.434 1.00 0.34 C ATOM 0 H ILE A 70 66.159 5.689 4.984 1.00 0.12 H new ATOM 0 HA ILE A 70 68.819 6.936 4.898 1.00 0.13 H new ATOM 0 HB ILE A 70 66.115 8.026 4.014 1.00 0.17 H new ATOM 0 HG12 ILE A 70 68.236 6.715 2.257 1.00 0.18 H new ATOM 0 HG13 ILE A 70 66.786 5.895 2.800 1.00 0.18 H new ATOM 0 HG21 ILE A 70 67.567 9.547 2.647 1.00 0.19 H new ATOM 0 HG22 ILE A 70 67.936 9.699 4.381 1.00 0.19 H new ATOM 0 HG23 ILE A 70 69.012 8.757 3.322 1.00 0.19 H new ATOM 0 HD11 ILE A 70 66.440 6.889 0.551 1.00 0.34 H new ATOM 0 HD12 ILE A 70 65.374 7.664 1.747 1.00 0.34 H new ATOM 0 HD13 ILE A 70 66.847 8.497 1.195 1.00 0.34 H new ATOM 777 N PRO A 71 68.427 8.211 7.124 1.00 0.13 N ATOM 778 CA PRO A 71 68.169 9.048 8.338 1.00 0.14 C ATOM 779 C PRO A 71 67.575 10.413 7.986 1.00 0.14 C ATOM 780 O PRO A 71 66.661 10.891 8.657 1.00 0.14 O ATOM 781 CB PRO A 71 69.533 9.187 9.031 1.00 0.16 C ATOM 782 CG PRO A 71 70.552 8.663 8.074 1.00 0.18 C ATOM 783 CD PRO A 71 69.824 7.741 7.100 1.00 0.16 C ATOM 0 HA PRO A 71 67.429 8.581 8.988 1.00 0.14 H new ATOM 0 HB2 PRO A 71 69.736 10.228 9.282 1.00 0.16 H new ATOM 0 HB3 PRO A 71 69.553 8.625 9.965 1.00 0.16 H new ATOM 0 HG2 PRO A 71 71.036 9.481 7.541 1.00 0.18 H new ATOM 0 HG3 PRO A 71 71.335 8.121 8.604 1.00 0.18 H new ATOM 0 HD2 PRO A 71 70.248 7.807 6.098 1.00 0.16 H new ATOM 0 HD3 PRO A 71 69.898 6.698 7.409 1.00 0.16 H new ATOM 791 N VAL A 72 68.095 11.036 6.932 1.00 0.16 N ATOM 792 CA VAL A 72 67.563 12.310 6.461 1.00 0.19 C ATOM 793 C VAL A 72 67.480 12.293 4.938 1.00 0.21 C ATOM 794 O VAL A 72 68.411 11.849 4.266 1.00 0.30 O ATOM 795 CB VAL A 72 68.453 13.468 6.926 1.00 0.20 C ATOM 796 CG1 VAL A 72 67.834 14.801 6.500 1.00 1.34 C ATOM 797 CG2 VAL A 72 68.580 13.441 8.452 1.00 1.40 C ATOM 0 H VAL A 72 68.882 10.680 6.390 1.00 0.16 H new ATOM 0 HA VAL A 72 66.566 12.454 6.877 1.00 0.19 H new ATOM 0 HB VAL A 72 69.439 13.361 6.473 1.00 0.20 H new ATOM 0 HG11 VAL A 72 68.471 15.621 6.833 1.00 1.34 H new ATOM 0 HG12 VAL A 72 67.744 14.830 5.414 1.00 1.34 H new ATOM 0 HG13 VAL A 72 66.846 14.903 6.949 1.00 1.34 H new ATOM 0 HG21 VAL A 72 69.213 14.266 8.779 1.00 1.40 H new ATOM 0 HG22 VAL A 72 67.592 13.542 8.901 1.00 1.40 H new ATOM 0 HG23 VAL A 72 69.025 12.496 8.763 1.00 1.40 H new ATOM 807 N GLN A 73 66.371 12.788 4.394 1.00 0.34 N ATOM 808 CA GLN A 73 66.170 12.760 2.950 1.00 0.41 C ATOM 809 C GLN A 73 67.298 13.497 2.238 1.00 0.28 C ATOM 810 O GLN A 73 67.629 14.632 2.582 1.00 0.37 O ATOM 811 CB GLN A 73 64.828 13.407 2.597 1.00 0.66 C ATOM 812 CG GLN A 73 63.688 12.570 3.181 1.00 1.37 C ATOM 813 CD GLN A 73 62.341 13.238 2.919 1.00 1.56 C ATOM 814 OE1 GLN A 73 62.277 14.433 2.621 1.00 1.56 O ATOM 815 NE2 GLN A 73 61.248 12.533 3.014 1.00 2.32 N ATOM 0 H GLN A 73 65.607 13.208 4.924 1.00 0.34 H new ATOM 0 HA GLN A 73 66.168 11.721 2.621 1.00 0.41 H new ATOM 0 HB2 GLN A 73 64.787 14.422 2.992 1.00 0.66 H new ATOM 0 HB3 GLN A 73 64.721 13.481 1.515 1.00 0.66 H new ATOM 0 HG2 GLN A 73 63.698 11.574 2.739 1.00 1.37 H new ATOM 0 HG3 GLN A 73 63.835 12.444 4.254 1.00 1.37 H new ATOM 0 HE21 GLN A 73 61.299 11.544 3.260 1.00 2.32 H new ATOM 0 HE22 GLN A 73 60.343 12.970 2.842 1.00 2.32 H new ATOM 824 N ASP A 74 67.887 12.841 1.240 1.00 0.27 N ATOM 825 CA ASP A 74 69.001 13.418 0.493 1.00 0.39 C ATOM 826 C ASP A 74 68.636 13.571 -0.988 1.00 0.34 C ATOM 827 O ASP A 74 68.856 12.644 -1.770 1.00 0.32 O ATOM 828 CB ASP A 74 70.225 12.507 0.641 1.00 0.60 C ATOM 829 CG ASP A 74 71.511 13.323 0.564 1.00 1.00 C ATOM 830 OD1 ASP A 74 71.711 13.985 -0.440 1.00 1.52 O ATOM 831 OD2 ASP A 74 72.277 13.272 1.513 1.00 1.61 O ATOM 0 H ASP A 74 67.611 11.909 0.930 1.00 0.27 H new ATOM 0 HA ASP A 74 69.226 14.407 0.891 1.00 0.39 H new ATOM 0 HB2 ASP A 74 70.179 11.979 1.593 1.00 0.60 H new ATOM 0 HB3 ASP A 74 70.220 11.751 -0.144 1.00 0.60 H new ATOM 836 N PRO A 75 68.078 14.691 -1.398 1.00 0.36 N ATOM 837 CA PRO A 75 67.727 14.908 -2.841 1.00 0.36 C ATOM 838 C PRO A 75 68.943 14.786 -3.761 1.00 0.29 C ATOM 839 O PRO A 75 68.815 14.411 -4.925 1.00 0.30 O ATOM 840 CB PRO A 75 67.164 16.332 -2.880 1.00 0.47 C ATOM 841 CG PRO A 75 66.703 16.597 -1.490 1.00 0.53 C ATOM 842 CD PRO A 75 67.701 15.870 -0.593 1.00 0.45 C ATOM 0 HA PRO A 75 67.022 14.157 -3.197 1.00 0.36 H new ATOM 0 HB2 PRO A 75 67.924 17.050 -3.188 1.00 0.47 H new ATOM 0 HB3 PRO A 75 66.342 16.413 -3.591 1.00 0.47 H new ATOM 0 HG2 PRO A 75 66.688 17.666 -1.277 1.00 0.53 H new ATOM 0 HG3 PRO A 75 65.690 16.226 -1.334 1.00 0.53 H new ATOM 0 HD2 PRO A 75 68.565 16.494 -0.363 1.00 0.45 H new ATOM 0 HD3 PRO A 75 67.253 15.582 0.358 1.00 0.45 H new ATOM 850 N LYS A 76 70.119 15.108 -3.229 1.00 0.26 N ATOM 851 CA LYS A 76 71.353 15.028 -4.006 1.00 0.26 C ATOM 852 C LYS A 76 71.644 13.596 -4.465 1.00 0.22 C ATOM 853 O LYS A 76 72.223 13.385 -5.532 1.00 0.22 O ATOM 854 CB LYS A 76 72.526 15.555 -3.175 1.00 0.28 C ATOM 855 CG LYS A 76 73.788 15.619 -4.038 1.00 0.36 C ATOM 856 CD LYS A 76 74.972 16.065 -3.179 1.00 0.82 C ATOM 857 CE LYS A 76 76.200 16.272 -4.067 1.00 0.97 C ATOM 858 NZ LYS A 76 76.532 14.996 -4.761 1.00 1.84 N ATOM 0 H LYS A 76 70.244 15.425 -2.268 1.00 0.26 H new ATOM 0 HA LYS A 76 71.225 15.644 -4.896 1.00 0.26 H new ATOM 0 HB2 LYS A 76 72.291 16.545 -2.785 1.00 0.28 H new ATOM 0 HB3 LYS A 76 72.695 14.906 -2.316 1.00 0.28 H new ATOM 0 HG2 LYS A 76 73.991 14.642 -4.477 1.00 0.36 H new ATOM 0 HG3 LYS A 76 73.642 16.315 -4.864 1.00 0.36 H new ATOM 0 HD2 LYS A 76 74.728 16.990 -2.657 1.00 0.82 H new ATOM 0 HD3 LYS A 76 75.184 15.315 -2.417 1.00 0.82 H new ATOM 0 HE2 LYS A 76 76.005 17.056 -4.799 1.00 0.97 H new ATOM 0 HE3 LYS A 76 77.046 16.602 -3.464 1.00 0.97 H new ATOM 0 HZ1 LYS A 76 77.562 14.854 -4.752 1.00 1.84 H new ATOM 0 HZ2 LYS A 76 76.069 14.204 -4.272 1.00 1.84 H new ATOM 0 HZ3 LYS A 76 76.197 15.039 -5.745 1.00 1.84 H new ATOM 872 N LEU A 77 71.232 12.611 -3.670 1.00 0.20 N ATOM 873 CA LEU A 77 71.545 11.219 -3.973 1.00 0.20 C ATOM 874 C LEU A 77 71.040 10.837 -5.362 1.00 0.19 C ATOM 875 O LEU A 77 71.709 10.104 -6.089 1.00 0.19 O ATOM 876 CB LEU A 77 70.909 10.304 -2.925 1.00 0.23 C ATOM 877 CG LEU A 77 71.359 8.859 -3.155 1.00 0.25 C ATOM 878 CD1 LEU A 77 72.835 8.717 -2.778 1.00 0.26 C ATOM 879 CD2 LEU A 77 70.519 7.922 -2.285 1.00 0.27 C ATOM 0 H LEU A 77 70.686 12.750 -2.820 1.00 0.20 H new ATOM 0 HA LEU A 77 72.628 11.100 -3.954 1.00 0.20 H new ATOM 0 HB2 LEU A 77 71.195 10.628 -1.924 1.00 0.23 H new ATOM 0 HB3 LEU A 77 69.823 10.370 -2.983 1.00 0.23 H new ATOM 0 HG LEU A 77 71.227 8.599 -4.205 1.00 0.25 H new ATOM 0 HD11 LEU A 77 73.155 7.688 -2.942 1.00 0.26 H new ATOM 0 HD12 LEU A 77 73.434 9.386 -3.396 1.00 0.26 H new ATOM 0 HD13 LEU A 77 72.969 8.976 -1.728 1.00 0.26 H new ATOM 0 HD21 LEU A 77 70.837 6.892 -2.447 1.00 0.27 H new ATOM 0 HD22 LEU A 77 70.653 8.183 -1.235 1.00 0.27 H new ATOM 0 HD23 LEU A 77 69.467 8.023 -2.552 1.00 0.27 H new ATOM 891 N LEU A 78 69.874 11.355 -5.739 1.00 0.20 N ATOM 892 CA LEU A 78 69.281 11.002 -7.024 1.00 0.24 C ATOM 893 C LEU A 78 70.226 11.370 -8.162 1.00 0.21 C ATOM 894 O LEU A 78 70.539 10.548 -9.024 1.00 0.22 O ATOM 895 CB LEU A 78 67.953 11.742 -7.207 1.00 0.31 C ATOM 896 CG LEU A 78 67.001 11.399 -6.058 1.00 0.37 C ATOM 897 CD1 LEU A 78 65.720 12.224 -6.198 1.00 0.45 C ATOM 898 CD2 LEU A 78 66.647 9.910 -6.109 1.00 0.47 C ATOM 0 H LEU A 78 69.328 12.012 -5.181 1.00 0.20 H new ATOM 0 HA LEU A 78 69.104 9.927 -7.041 1.00 0.24 H new ATOM 0 HB2 LEU A 78 68.127 12.818 -7.237 1.00 0.31 H new ATOM 0 HB3 LEU A 78 67.501 11.466 -8.160 1.00 0.31 H new ATOM 0 HG LEU A 78 67.486 11.626 -5.108 1.00 0.37 H new ATOM 0 HD11 LEU A 78 65.040 11.982 -5.381 1.00 0.45 H new ATOM 0 HD12 LEU A 78 65.965 13.285 -6.163 1.00 0.45 H new ATOM 0 HD13 LEU A 78 65.241 11.993 -7.149 1.00 0.45 H new ATOM 0 HD21 LEU A 78 65.969 9.669 -5.290 1.00 0.47 H new ATOM 0 HD22 LEU A 78 66.163 9.683 -7.059 1.00 0.47 H new ATOM 0 HD23 LEU A 78 67.556 9.316 -6.014 1.00 0.47 H new ATOM 910 N ASP A 79 70.719 12.602 -8.128 1.00 0.20 N ATOM 911 CA ASP A 79 71.592 13.088 -9.190 1.00 0.23 C ATOM 912 C ASP A 79 72.860 12.249 -9.278 1.00 0.22 C ATOM 913 O ASP A 79 73.327 11.933 -10.371 1.00 0.25 O ATOM 914 CB ASP A 79 71.956 14.553 -8.942 1.00 0.24 C ATOM 915 CG ASP A 79 70.700 15.417 -8.972 1.00 0.87 C ATOM 916 OD1 ASP A 79 70.100 15.593 -7.925 1.00 1.83 O ATOM 917 OD2 ASP A 79 70.354 15.888 -10.043 1.00 0.84 O ATOM 0 H ASP A 79 70.532 13.276 -7.386 1.00 0.20 H new ATOM 0 HA ASP A 79 71.056 13.005 -10.136 1.00 0.23 H new ATOM 0 HB2 ASP A 79 72.453 14.654 -7.977 1.00 0.24 H new ATOM 0 HB3 ASP A 79 72.660 14.894 -9.701 1.00 0.24 H new ATOM 922 N ASN A 80 73.404 11.873 -8.126 1.00 0.20 N ATOM 923 CA ASN A 80 74.632 11.086 -8.102 1.00 0.22 C ATOM 924 C ASN A 80 74.440 9.756 -8.828 1.00 0.23 C ATOM 925 O ASN A 80 75.228 9.396 -9.704 1.00 0.26 O ATOM 926 CB ASN A 80 75.045 10.818 -6.653 1.00 0.22 C ATOM 927 CG ASN A 80 76.493 10.344 -6.596 1.00 0.27 C ATOM 928 OD1 ASN A 80 77.281 10.633 -7.497 1.00 0.64 O ATOM 929 ND2 ASN A 80 76.894 9.628 -5.582 1.00 0.66 N ATOM 0 H ASN A 80 73.021 12.097 -7.208 1.00 0.20 H new ATOM 0 HA ASN A 80 75.412 11.652 -8.611 1.00 0.22 H new ATOM 0 HB2 ASN A 80 74.928 11.725 -6.060 1.00 0.22 H new ATOM 0 HB3 ASN A 80 74.391 10.065 -6.214 1.00 0.22 H new ATOM 0 HD21 ASN A 80 77.861 9.307 -5.535 1.00 0.66 H new ATOM 0 HD22 ASN A 80 76.241 9.389 -4.836 1.00 0.66 H new ATOM 936 N LEU A 81 73.371 9.041 -8.488 1.00 0.20 N ATOM 937 CA LEU A 81 73.116 7.739 -9.098 1.00 0.21 C ATOM 938 C LEU A 81 73.002 7.852 -10.612 1.00 0.24 C ATOM 939 O LEU A 81 73.437 6.952 -11.330 1.00 0.27 O ATOM 940 CB LEU A 81 71.829 7.134 -8.532 1.00 0.20 C ATOM 941 CG LEU A 81 71.954 6.960 -7.016 1.00 0.20 C ATOM 942 CD1 LEU A 81 70.619 6.476 -6.449 1.00 0.19 C ATOM 943 CD2 LEU A 81 73.037 5.924 -6.705 1.00 0.24 C ATOM 0 H LEU A 81 72.675 9.336 -7.803 1.00 0.20 H new ATOM 0 HA LEU A 81 73.959 7.090 -8.863 1.00 0.21 H new ATOM 0 HB2 LEU A 81 70.982 7.779 -8.763 1.00 0.20 H new ATOM 0 HB3 LEU A 81 71.633 6.170 -9.002 1.00 0.20 H new ATOM 0 HG LEU A 81 72.222 7.915 -6.564 1.00 0.20 H new ATOM 0 HD11 LEU A 81 70.706 6.351 -5.370 1.00 0.19 H new ATOM 0 HD12 LEU A 81 69.843 7.210 -6.668 1.00 0.19 H new ATOM 0 HD13 LEU A 81 70.355 5.521 -6.904 1.00 0.19 H new ATOM 0 HD21 LEU A 81 73.124 5.802 -5.625 1.00 0.24 H new ATOM 0 HD22 LEU A 81 72.768 4.970 -7.158 1.00 0.24 H new ATOM 0 HD23 LEU A 81 73.991 6.262 -7.110 1.00 0.24 H new ATOM 955 N LEU A 82 72.415 8.946 -11.097 1.00 0.25 N ATOM 956 CA LEU A 82 72.273 9.125 -12.539 1.00 0.29 C ATOM 957 C LEU A 82 73.633 9.323 -13.203 1.00 0.32 C ATOM 958 O LEU A 82 73.917 8.700 -14.227 1.00 0.36 O ATOM 959 CB LEU A 82 71.361 10.314 -12.847 1.00 0.30 C ATOM 960 CG LEU A 82 69.975 10.080 -12.240 1.00 0.29 C ATOM 961 CD1 LEU A 82 69.110 11.324 -12.449 1.00 0.32 C ATOM 962 CD2 LEU A 82 69.308 8.884 -12.924 1.00 0.32 C ATOM 0 H LEU A 82 72.039 9.704 -10.528 1.00 0.25 H new ATOM 0 HA LEU A 82 71.821 8.220 -12.944 1.00 0.29 H new ATOM 0 HB2 LEU A 82 71.794 11.229 -12.444 1.00 0.30 H new ATOM 0 HB3 LEU A 82 71.277 10.449 -13.925 1.00 0.30 H new ATOM 0 HG LEU A 82 70.079 9.879 -11.174 1.00 0.29 H new ATOM 0 HD11 LEU A 82 68.123 11.158 -12.017 1.00 0.32 H new ATOM 0 HD12 LEU A 82 69.579 12.179 -11.963 1.00 0.32 H new ATOM 0 HD13 LEU A 82 69.010 11.523 -13.516 1.00 0.32 H new ATOM 0 HD21 LEU A 82 68.322 8.720 -12.490 1.00 0.32 H new ATOM 0 HD22 LEU A 82 69.206 9.085 -13.990 1.00 0.32 H new ATOM 0 HD23 LEU A 82 69.921 7.994 -12.780 1.00 0.32 H new ATOM 974 N THR A 83 74.490 10.142 -12.601 1.00 0.32 N ATOM 975 CA THR A 83 75.822 10.375 -13.158 1.00 0.36 C ATOM 976 C THR A 83 76.629 9.078 -13.256 1.00 0.37 C ATOM 977 O THR A 83 77.434 8.912 -14.173 1.00 0.41 O ATOM 978 CB THR A 83 76.577 11.379 -12.284 1.00 0.36 C ATOM 979 OG1 THR A 83 75.782 12.544 -12.112 1.00 0.40 O ATOM 980 CG2 THR A 83 77.898 11.757 -12.956 1.00 0.32 C ATOM 0 H THR A 83 74.292 10.650 -11.739 1.00 0.32 H new ATOM 0 HA THR A 83 75.697 10.773 -14.165 1.00 0.36 H new ATOM 0 HB THR A 83 76.784 10.930 -11.312 1.00 0.36 H new ATOM 0 HG1 THR A 83 75.096 12.375 -11.433 1.00 0.40 H new ATOM 0 HG21 THR A 83 78.433 12.472 -12.331 1.00 0.32 H new ATOM 0 HG22 THR A 83 78.508 10.863 -13.088 1.00 0.32 H new ATOM 0 HG23 THR A 83 77.696 12.205 -13.929 1.00 0.32 H new ATOM 988 N LYS A 84 76.412 8.164 -12.314 1.00 0.34 N ATOM 989 CA LYS A 84 77.119 6.882 -12.315 1.00 0.36 C ATOM 990 C LYS A 84 76.492 5.834 -13.246 1.00 0.36 C ATOM 991 O LYS A 84 77.009 4.721 -13.341 1.00 0.37 O ATOM 992 CB LYS A 84 77.210 6.334 -10.890 1.00 0.35 C ATOM 993 CG LYS A 84 78.050 7.294 -10.045 1.00 0.38 C ATOM 994 CD LYS A 84 78.262 6.709 -8.647 1.00 1.08 C ATOM 995 CE LYS A 84 78.994 7.721 -7.757 1.00 1.07 C ATOM 996 NZ LYS A 84 79.861 6.992 -6.790 1.00 2.15 N ATOM 0 H LYS A 84 75.756 8.284 -11.542 1.00 0.34 H new ATOM 0 HA LYS A 84 78.117 7.080 -12.706 1.00 0.36 H new ATOM 0 HB2 LYS A 84 76.213 6.228 -10.462 1.00 0.35 H new ATOM 0 HB3 LYS A 84 77.662 5.342 -10.895 1.00 0.35 H new ATOM 0 HG2 LYS A 84 79.013 7.468 -10.526 1.00 0.38 H new ATOM 0 HG3 LYS A 84 77.551 8.260 -9.972 1.00 0.38 H new ATOM 0 HD2 LYS A 84 77.301 6.451 -8.203 1.00 1.08 H new ATOM 0 HD3 LYS A 84 78.840 5.787 -8.714 1.00 1.08 H new ATOM 0 HE2 LYS A 84 79.597 8.391 -8.369 1.00 1.07 H new ATOM 0 HE3 LYS A 84 78.273 8.340 -7.222 1.00 1.07 H new ATOM 0 HZ1 LYS A 84 79.581 7.237 -5.819 1.00 2.15 H new ATOM 0 HZ2 LYS A 84 79.755 5.967 -6.933 1.00 2.15 H new ATOM 0 HZ3 LYS A 84 80.854 7.262 -6.942 1.00 2.15 H new ATOM 1010 N ASN A 85 75.384 6.164 -13.910 1.00 0.35 N ATOM 1011 CA ASN A 85 74.694 5.212 -14.773 1.00 0.36 C ATOM 1012 C ASN A 85 74.195 4.015 -13.964 1.00 0.33 C ATOM 1013 O ASN A 85 74.289 2.866 -14.399 1.00 0.35 O ATOM 1014 CB ASN A 85 75.618 4.743 -15.905 1.00 0.42 C ATOM 1015 CG ASN A 85 76.180 5.944 -16.658 1.00 0.43 C ATOM 1016 OD1 ASN A 85 77.379 5.998 -16.936 1.00 0.85 O ATOM 1017 ND2 ASN A 85 75.382 6.917 -17.008 1.00 0.94 N ATOM 0 H ASN A 85 74.947 7.084 -13.865 1.00 0.35 H new ATOM 0 HA ASN A 85 73.833 5.714 -15.214 1.00 0.36 H new ATOM 0 HB2 ASN A 85 76.434 4.147 -15.495 1.00 0.42 H new ATOM 0 HB3 ASN A 85 75.067 4.100 -16.591 1.00 0.42 H new ATOM 0 HD21 ASN A 85 75.751 7.723 -17.512 1.00 0.94 H new ATOM 0 HD22 ASN A 85 74.390 6.871 -16.777 1.00 0.94 H new ATOM 1024 N VAL A 86 73.655 4.298 -12.783 1.00 0.30 N ATOM 1025 CA VAL A 86 73.077 3.252 -11.942 1.00 0.26 C ATOM 1026 C VAL A 86 71.564 3.227 -12.136 1.00 0.23 C ATOM 1027 O VAL A 86 70.944 4.280 -12.289 1.00 0.26 O ATOM 1028 CB VAL A 86 73.408 3.516 -10.469 1.00 0.26 C ATOM 1029 CG1 VAL A 86 72.872 2.372 -9.604 1.00 0.24 C ATOM 1030 CG2 VAL A 86 74.926 3.609 -10.286 1.00 0.30 C ATOM 0 H VAL A 86 73.605 5.237 -12.387 1.00 0.30 H new ATOM 0 HA VAL A 86 73.498 2.288 -12.228 1.00 0.26 H new ATOM 0 HB VAL A 86 72.944 4.455 -10.167 1.00 0.26 H new ATOM 0 HG11 VAL A 86 73.110 2.565 -8.558 1.00 0.24 H new ATOM 0 HG12 VAL A 86 71.791 2.301 -9.723 1.00 0.24 H new ATOM 0 HG13 VAL A 86 73.333 1.434 -9.914 1.00 0.24 H new ATOM 0 HG21 VAL A 86 75.155 3.797 -9.237 1.00 0.30 H new ATOM 0 HG22 VAL A 86 75.388 2.672 -10.596 1.00 0.30 H new ATOM 0 HG23 VAL A 86 75.317 4.425 -10.894 1.00 0.30 H new ATOM 1040 N LYS A 87 70.973 2.034 -12.133 1.00 0.21 N ATOM 1041 CA LYS A 87 69.536 1.919 -12.363 1.00 0.23 C ATOM 1042 C LYS A 87 68.777 2.527 -11.190 1.00 0.21 C ATOM 1043 O LYS A 87 69.044 2.199 -10.035 1.00 0.23 O ATOM 1044 CB LYS A 87 69.142 0.451 -12.535 1.00 0.24 C ATOM 1045 CG LYS A 87 67.671 0.363 -12.948 1.00 0.30 C ATOM 1046 CD LYS A 87 67.251 -1.105 -13.044 1.00 0.86 C ATOM 1047 CE LYS A 87 65.831 -1.195 -13.607 1.00 1.03 C ATOM 1048 NZ LYS A 87 65.412 -2.623 -13.677 1.00 1.92 N ATOM 0 H LYS A 87 71.456 1.149 -11.977 1.00 0.21 H new ATOM 0 HA LYS A 87 69.280 2.458 -13.275 1.00 0.23 H new ATOM 0 HB2 LYS A 87 69.772 -0.020 -13.290 1.00 0.24 H new ATOM 0 HB3 LYS A 87 69.302 -0.091 -11.603 1.00 0.24 H new ATOM 0 HG2 LYS A 87 67.047 0.883 -12.221 1.00 0.30 H new ATOM 0 HG3 LYS A 87 67.522 0.858 -13.908 1.00 0.30 H new ATOM 0 HD2 LYS A 87 67.943 -1.651 -13.685 1.00 0.86 H new ATOM 0 HD3 LYS A 87 67.293 -1.571 -12.060 1.00 0.86 H new ATOM 0 HE2 LYS A 87 65.142 -0.634 -12.976 1.00 1.03 H new ATOM 0 HE3 LYS A 87 65.793 -0.745 -14.599 1.00 1.03 H new ATOM 0 HZ1 LYS A 87 64.447 -2.683 -14.060 1.00 1.92 H new ATOM 0 HZ2 LYS A 87 66.063 -3.146 -14.297 1.00 1.92 H new ATOM 0 HZ3 LYS A 87 65.433 -3.038 -12.724 1.00 1.92 H new ATOM 1062 N VAL A 88 67.806 3.386 -11.486 1.00 0.22 N ATOM 1063 CA VAL A 88 67.057 4.073 -10.433 1.00 0.20 C ATOM 1064 C VAL A 88 65.557 3.928 -10.666 1.00 0.21 C ATOM 1065 O VAL A 88 65.062 4.145 -11.772 1.00 0.25 O ATOM 1066 CB VAL A 88 67.434 5.560 -10.391 1.00 0.24 C ATOM 1067 CG1 VAL A 88 66.730 6.242 -9.214 1.00 0.24 C ATOM 1068 CG2 VAL A 88 68.949 5.711 -10.220 1.00 0.26 C ATOM 0 H VAL A 88 67.520 3.623 -12.436 1.00 0.22 H new ATOM 0 HA VAL A 88 67.313 3.616 -9.477 1.00 0.20 H new ATOM 0 HB VAL A 88 67.123 6.026 -11.326 1.00 0.24 H new ATOM 0 HG11 VAL A 88 67.002 7.297 -9.190 1.00 0.24 H new ATOM 0 HG12 VAL A 88 65.650 6.148 -9.332 1.00 0.24 H new ATOM 0 HG13 VAL A 88 67.036 5.767 -8.282 1.00 0.24 H new ATOM 0 HG21 VAL A 88 69.208 6.769 -10.191 1.00 0.26 H new ATOM 0 HG22 VAL A 88 69.259 5.236 -9.289 1.00 0.26 H new ATOM 0 HG23 VAL A 88 69.459 5.235 -11.058 1.00 0.26 H new ATOM 1078 N VAL A 89 64.843 3.556 -9.608 1.00 0.19 N ATOM 1079 CA VAL A 89 63.387 3.439 -9.672 1.00 0.22 C ATOM 1080 C VAL A 89 62.763 4.329 -8.604 1.00 0.22 C ATOM 1081 O VAL A 89 63.153 4.260 -7.442 1.00 0.19 O ATOM 1082 CB VAL A 89 62.947 1.992 -9.422 1.00 0.24 C ATOM 1083 CG1 VAL A 89 61.439 1.873 -9.653 1.00 0.21 C ATOM 1084 CG2 VAL A 89 63.682 1.036 -10.368 1.00 0.30 C ATOM 0 H VAL A 89 65.246 3.331 -8.698 1.00 0.19 H new ATOM 0 HA VAL A 89 63.059 3.745 -10.665 1.00 0.22 H new ATOM 0 HB VAL A 89 63.189 1.724 -8.393 1.00 0.24 H new ATOM 0 HG11 VAL A 89 61.124 0.845 -9.476 1.00 0.21 H new ATOM 0 HG12 VAL A 89 60.912 2.537 -8.968 1.00 0.21 H new ATOM 0 HG13 VAL A 89 61.205 2.152 -10.680 1.00 0.21 H new ATOM 0 HG21 VAL A 89 63.357 0.013 -10.176 1.00 0.30 H new ATOM 0 HG22 VAL A 89 63.456 1.301 -11.401 1.00 0.30 H new ATOM 0 HG23 VAL A 89 64.756 1.113 -10.201 1.00 0.30 H new ATOM 1094 N GLY A 90 61.787 5.151 -8.986 1.00 0.27 N ATOM 1095 CA GLY A 90 61.117 6.019 -8.019 1.00 0.30 C ATOM 1096 C GLY A 90 59.637 5.676 -7.907 1.00 0.50 C ATOM 1097 O GLY A 90 58.930 5.595 -8.911 1.00 0.73 O ATOM 0 H GLY A 90 61.446 5.234 -9.944 1.00 0.27 H new ATOM 0 HA2 GLY A 90 61.592 5.916 -7.043 1.00 0.30 H new ATOM 0 HA3 GLY A 90 61.230 7.060 -8.321 1.00 0.30 H new