USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 380 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 29 CYS SG : rot -121:sc= -38! USER MOD Set 1.2: A 31 CYS SG : rot 98:sc= -38.3! USER MOD Set 1.3: A 56 CYS SG : rot -99:sc= -39.9! USER MOD Set 2.1: A 42 CYS SG : rot -103:sc= -60.9! USER MOD Set 2.2: A 73 CYS SG : rot -147:sc= -49.2! USER MOD Set 3.1: A 33 ASN :FLIP amide:sc= -7.61! C(o=-27!,f=-23!) USER MOD Set 3.2: A 36 TYR OH : rot 81:sc= 0.867 USER MOD Set 3.3: A 39 MET CE :methyl -157:sc= -5.5! (180deg=-6.1!) USER MOD Set 3.4: A 53 HIS : no HE2:sc= -10.4! C(o=-23!,f=-25!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -150:sc= -1.13 USER MOD Single : A 44 ASN : amide:sc= -17.2! C(o=-17!,f=-20!) USER MOD Single : A 54 TYR OH : rot 57:sc= -0.652! USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 9:sc= 0.553 USER MOD Single : A 71 LYS NZ :NH3+ 159:sc= -0.041 (180deg=-0.387) USER MOD Single : A 74 LYS NZ :NH3+ -162:sc= -0.0873 (180deg=-0.956) USER MOD Single : A 78 ASN : amide:sc= -0.0378 K(o=-0.038,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 48 N VAL A 27 -8.294 8.906 -5.241 1.00 12.50 N ATOM 49 CA VAL A 27 -7.590 7.856 -5.974 1.00 12.50 C ATOM 50 C VAL A 27 -6.233 7.611 -5.323 1.00 12.50 C ATOM 51 O VAL A 27 -5.650 8.527 -4.742 1.00 12.50 O ATOM 52 CB VAL A 27 -7.421 8.265 -7.443 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.506 7.273 -8.171 1.00 16.66 C ATOM 54 CG2 VAL A 27 -8.796 8.269 -8.116 1.00 16.66 C ATOM 0 HA VAL A 27 -8.170 6.934 -5.942 1.00 12.50 H new ATOM 0 HB VAL A 27 -6.973 9.257 -7.490 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -6.396 7.576 -9.212 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.527 7.261 -7.691 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.944 6.276 -8.128 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.689 8.558 -9.161 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -9.232 7.272 -8.059 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.448 8.980 -7.608 1.00 16.66 H new ATOM 64 N TYR A 28 -5.739 6.377 -5.392 1.00 12.50 N ATOM 65 CA TYR A 28 -4.458 6.061 -4.769 1.00 12.50 C ATOM 66 C TYR A 28 -3.608 5.134 -5.645 1.00 12.50 C ATOM 67 O TYR A 28 -2.792 5.605 -6.438 1.00 12.50 O ATOM 68 CB TYR A 28 -4.701 5.411 -3.403 1.00 12.50 C ATOM 69 CG TYR A 28 -5.191 6.444 -2.414 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.321 7.438 -1.953 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.514 6.402 -1.950 1.00 12.50 C ATOM 72 CE1 TYR A 28 -4.770 8.388 -1.029 1.00 12.50 C ATOM 73 CE2 TYR A 28 -6.961 7.355 -1.027 1.00 12.50 C ATOM 74 CZ TYR A 28 -6.089 8.346 -0.567 1.00 12.50 C ATOM 75 OH TYR A 28 -6.528 9.282 0.345 1.00 12.50 O ATOM 0 H TYR A 28 -6.195 5.595 -5.862 1.00 12.50 H new ATOM 0 HA TYR A 28 -3.905 6.993 -4.646 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.435 4.611 -3.498 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.779 4.957 -3.039 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.302 7.472 -2.310 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -7.187 5.635 -2.304 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -4.097 9.154 -0.672 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -7.980 7.325 -0.670 1.00 12.50 H new ATOM 0 HH TYR A 28 -7.469 9.112 0.561 1.00 12.50 H new ATOM 85 N CYS A 29 -3.784 3.821 -5.476 1.00 12.50 N ATOM 86 CA CYS A 29 -3.006 2.834 -6.236 1.00 12.50 C ATOM 87 C CYS A 29 -3.104 3.075 -7.741 1.00 12.50 C ATOM 88 O CYS A 29 -3.953 3.834 -8.210 1.00 12.50 O ATOM 89 CB CYS A 29 -3.471 1.408 -5.885 1.00 12.50 C ATOM 90 SG CYS A 29 -4.625 0.743 -7.147 1.00 12.50 S ATOM 0 H CYS A 29 -4.455 3.416 -4.823 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.959 2.946 -5.955 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.604 0.752 -5.802 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -3.960 1.414 -4.911 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.761 0.452 -6.586 1.00 12.50 H new ATOM 95 N PHE A 30 -2.213 2.420 -8.491 1.00 12.50 N ATOM 96 CA PHE A 30 -2.185 2.561 -9.948 1.00 12.50 C ATOM 97 C PHE A 30 -3.500 2.092 -10.567 1.00 12.50 C ATOM 98 O PHE A 30 -3.652 2.055 -11.789 1.00 12.50 O ATOM 99 CB PHE A 30 -1.020 1.754 -10.527 1.00 16.66 C ATOM 100 CG PHE A 30 0.287 2.370 -10.079 1.00 16.66 C ATOM 101 CD1 PHE A 30 0.841 3.438 -10.797 1.00 16.66 C ATOM 102 CD2 PHE A 30 0.941 1.877 -8.943 1.00 16.66 C ATOM 103 CE1 PHE A 30 2.047 4.013 -10.378 1.00 50.00 C ATOM 104 CE2 PHE A 30 2.147 2.451 -8.526 1.00 50.00 C ATOM 105 CZ PHE A 30 2.701 3.518 -9.243 1.00 50.00 C ATOM 0 H PHE A 30 -1.505 1.790 -8.115 1.00 12.50 H new ATOM 0 HA PHE A 30 -2.050 3.616 -10.188 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -1.080 0.718 -10.194 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -1.076 1.743 -11.616 1.00 16.66 H new ATOM 0 HD1 PHE A 30 0.338 3.818 -11.674 1.00 16.66 H new ATOM 0 HD2 PHE A 30 0.515 1.054 -8.389 1.00 16.66 H new ATOM 0 HE1 PHE A 30 2.473 4.838 -10.930 1.00 50.00 H new ATOM 0 HE2 PHE A 30 2.651 2.070 -7.650 1.00 50.00 H new ATOM 0 HZ PHE A 30 3.633 3.959 -8.921 1.00 50.00 H new ATOM 115 N CYS A 31 -4.448 1.755 -9.703 1.00 12.50 N ATOM 116 CA CYS A 31 -5.763 1.309 -10.131 1.00 12.50 C ATOM 117 C CYS A 31 -6.558 2.498 -10.670 1.00 12.50 C ATOM 118 O CYS A 31 -7.592 2.328 -11.317 1.00 12.50 O ATOM 119 CB CYS A 31 -6.483 0.676 -8.938 1.00 12.50 C ATOM 120 SG CYS A 31 -5.276 0.383 -7.591 1.00 12.50 S ATOM 0 H CYS A 31 -4.326 1.783 -8.691 1.00 12.50 H new ATOM 0 HA CYS A 31 -5.669 0.569 -10.926 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -7.282 1.331 -8.591 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -6.949 -0.263 -9.236 1.00 12.50 H new ATOM 0 HG CYS A 31 -5.344 1.354 -6.729 1.00 12.50 H new ATOM 125 N ARG A 32 -6.042 3.702 -10.402 1.00 12.50 N ATOM 126 CA ARG A 32 -6.664 4.949 -10.860 1.00 12.50 C ATOM 127 C ARG A 32 -8.061 5.132 -10.276 1.00 12.50 C ATOM 128 O ARG A 32 -8.802 6.020 -10.696 1.00 12.50 O ATOM 129 CB ARG A 32 -6.736 4.979 -12.387 1.00 12.50 C ATOM 130 CG ARG A 32 -5.324 5.168 -12.962 1.00 12.50 C ATOM 131 CD ARG A 32 -5.393 5.188 -14.491 1.00 50.00 C ATOM 132 NE ARG A 32 -5.913 6.471 -14.956 1.00 50.00 N ATOM 133 CZ ARG A 32 -5.104 7.427 -15.412 1.00 50.00 C ATOM 134 NH1 ARG A 32 -3.807 7.257 -15.395 1.00 50.00 N ATOM 135 NH2 ARG A 32 -5.610 8.545 -15.851 1.00 50.00 N ATOM 0 H ARG A 32 -5.186 3.840 -9.864 1.00 12.50 H new ATOM 0 HA ARG A 32 -6.040 5.771 -10.509 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -7.171 4.052 -12.760 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -7.386 5.790 -12.715 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -4.892 6.099 -12.595 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -4.673 4.361 -12.627 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -4.401 5.016 -14.909 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -6.032 4.379 -14.844 1.00 50.00 H new ATOM 0 HE ARG A 32 -6.919 6.639 -14.931 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -3.411 6.390 -15.032 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -3.192 7.991 -15.745 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -6.620 8.685 -15.844 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -4.996 9.280 -16.201 1.00 50.00 H new ATOM 149 N ASN A 33 -8.407 4.305 -9.301 1.00 12.50 N ATOM 150 CA ASN A 33 -9.712 4.410 -8.661 1.00 12.50 C ATOM 151 C ASN A 33 -9.544 4.820 -7.201 1.00 12.50 C ATOM 152 O ASN A 33 -8.423 4.924 -6.702 1.00 12.50 O ATOM 153 CB ASN A 33 -10.478 3.085 -8.771 1.00 12.50 C ATOM 154 CG ASN A 33 -9.556 1.916 -8.473 1.00 12.50 C ATOM 155 OD1 ASN A 33 -9.159 1.706 -7.249 1.00 50.00 O flip ATOM 156 ND2 ASN A 33 -9.203 1.162 -9.379 1.00 50.00 N flip ATOM 0 H ASN A 33 -7.811 3.561 -8.938 1.00 12.50 H new ATOM 0 HA ASN A 33 -10.294 5.176 -9.173 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -11.316 3.083 -8.074 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.896 2.981 -9.772 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -9.517 1.331 -10.335 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -8.597 0.368 -9.174 1.00 50.00 H new ATOM 163 N VAL A 34 -10.664 5.079 -6.539 1.00 12.50 N ATOM 164 CA VAL A 34 -10.654 5.510 -5.149 1.00 12.50 C ATOM 165 C VAL A 34 -10.408 4.337 -4.202 1.00 12.50 C ATOM 166 O VAL A 34 -10.610 3.174 -4.562 1.00 12.50 O ATOM 167 CB VAL A 34 -12.002 6.163 -4.835 1.00 12.50 C ATOM 168 CG1 VAL A 34 -12.202 6.264 -3.322 1.00 12.50 C ATOM 169 CG2 VAL A 34 -12.040 7.565 -5.450 1.00 12.50 C ATOM 0 H VAL A 34 -11.596 4.997 -6.946 1.00 12.50 H new ATOM 0 HA VAL A 34 -9.842 6.222 -5.004 1.00 12.50 H new ATOM 0 HB VAL A 34 -12.801 5.552 -5.256 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -13.165 6.730 -3.113 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -12.179 5.266 -2.885 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -11.405 6.868 -2.889 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -12.999 8.034 -5.229 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -11.235 8.169 -5.030 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -11.913 7.492 -6.530 1.00 12.50 H new ATOM 179 N SER A 35 -9.982 4.662 -2.981 1.00 12.50 N ATOM 180 CA SER A 35 -9.721 3.647 -1.964 1.00 12.50 C ATOM 181 C SER A 35 -11.023 2.973 -1.545 1.00 12.50 C ATOM 182 O SER A 35 -11.857 3.579 -0.871 1.00 12.50 O ATOM 183 CB SER A 35 -9.062 4.302 -0.745 1.00 12.50 C ATOM 184 OG SER A 35 -9.643 3.795 0.451 1.00 12.50 O ATOM 0 H SER A 35 -9.811 5.620 -2.674 1.00 12.50 H new ATOM 0 HA SER A 35 -9.053 2.892 -2.378 1.00 12.50 H new ATOM 0 HB2 SER A 35 -7.990 4.105 -0.751 1.00 12.50 H new ATOM 0 HB3 SER A 35 -9.188 5.384 -0.790 1.00 12.50 H new ATOM 0 HG SER A 35 -9.607 4.482 1.149 1.00 12.50 H new ATOM 190 N TYR A 36 -11.193 1.717 -1.952 1.00 12.50 N ATOM 191 CA TYR A 36 -12.404 0.969 -1.616 1.00 12.50 C ATOM 192 C TYR A 36 -12.650 0.988 -0.104 1.00 12.50 C ATOM 193 O TYR A 36 -13.760 1.264 0.353 1.00 12.50 O ATOM 194 CB TYR A 36 -12.280 -0.485 -2.102 1.00 12.50 C ATOM 195 CG TYR A 36 -11.505 -0.539 -3.403 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.959 0.163 -4.528 1.00 12.50 C ATOM 197 CD2 TYR A 36 -10.329 -1.297 -3.480 1.00 12.50 C ATOM 198 CE1 TYR A 36 -11.234 0.106 -5.726 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.606 -1.353 -4.676 1.00 12.50 C ATOM 200 CZ TYR A 36 -10.055 -0.656 -5.798 1.00 12.50 C ATOM 201 OH TYR A 36 -9.339 -0.722 -6.976 1.00 12.50 O ATOM 0 H TYR A 36 -10.515 1.199 -2.510 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.249 1.445 -2.114 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -11.777 -1.087 -1.345 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.272 -0.915 -2.243 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.866 0.747 -4.472 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -9.980 -1.839 -2.614 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -11.581 0.647 -6.594 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -8.699 -1.937 -4.731 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.776 0.075 -7.062 1.00 12.50 H new ATOM 211 N GLY A 37 -11.605 0.703 0.661 1.00 16.66 N ATOM 212 CA GLY A 37 -11.702 0.692 2.119 1.00 16.66 C ATOM 213 C GLY A 37 -10.387 0.223 2.719 1.00 16.66 C ATOM 214 O GLY A 37 -9.610 1.021 3.244 1.00 16.66 O ATOM 0 H GLY A 37 -10.679 0.476 0.299 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -11.943 1.690 2.484 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.511 0.033 2.434 1.00 16.66 H new ATOM 218 N PRO A 38 -10.121 -1.054 2.626 1.00 12.50 N ATOM 219 CA PRO A 38 -8.857 -1.656 3.136 1.00 12.50 C ATOM 220 C PRO A 38 -7.643 -1.025 2.455 1.00 12.50 C ATOM 221 O PRO A 38 -7.269 -1.417 1.348 1.00 12.50 O ATOM 222 CB PRO A 38 -8.983 -3.142 2.775 1.00 50.00 C ATOM 223 CG PRO A 38 -10.436 -3.381 2.533 1.00 50.00 C ATOM 224 CD PRO A 38 -11.003 -2.063 2.023 1.00 50.00 C ATOM 0 HA PRO A 38 -8.715 -1.498 4.205 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.395 -3.380 1.889 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -8.612 -3.773 3.583 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.583 -4.177 1.803 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.937 -3.692 3.449 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -10.985 -2.013 0.934 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -12.039 -1.926 2.331 1.00 50.00 H new ATOM 232 N MET A 39 -7.051 -0.028 3.108 1.00 12.50 N ATOM 233 CA MET A 39 -5.899 0.668 2.541 1.00 12.50 C ATOM 234 C MET A 39 -4.656 0.480 3.399 1.00 12.50 C ATOM 235 O MET A 39 -4.730 0.024 4.539 1.00 12.50 O ATOM 236 CB MET A 39 -6.199 2.163 2.423 1.00 12.50 C ATOM 237 CG MET A 39 -7.285 2.397 1.374 1.00 12.50 C ATOM 238 SD MET A 39 -6.637 2.004 -0.264 1.00 12.50 S ATOM 239 CE MET A 39 -5.697 3.530 -0.509 1.00 12.50 C ATOM 0 H MET A 39 -7.347 0.314 4.022 1.00 12.50 H new ATOM 0 HA MET A 39 -5.709 0.243 1.555 1.00 12.50 H new ATOM 0 HB2 MET A 39 -6.523 2.554 3.387 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.293 2.703 2.148 1.00 12.50 H new ATOM 0 HG2 MET A 39 -8.154 1.776 1.591 1.00 12.50 H new ATOM 0 HG3 MET A 39 -7.618 3.434 1.405 1.00 12.50 H new ATOM 0 HE1 MET A 39 -5.550 3.699 -1.576 1.00 12.50 H new ATOM 0 HE2 MET A 39 -6.246 4.368 -0.081 1.00 12.50 H new ATOM 0 HE3 MET A 39 -4.728 3.443 -0.018 1.00 12.50 H new ATOM 249 N VAL A 40 -3.514 0.855 2.831 1.00 12.50 N ATOM 250 CA VAL A 40 -2.237 0.752 3.525 1.00 12.50 C ATOM 251 C VAL A 40 -1.246 1.740 2.923 1.00 12.50 C ATOM 252 O VAL A 40 -1.234 1.954 1.709 1.00 12.50 O ATOM 253 CB VAL A 40 -1.681 -0.672 3.411 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.419 -1.004 1.937 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.373 -0.786 4.207 1.00 12.50 C ATOM 0 H VAL A 40 -3.448 1.235 1.887 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.389 0.986 4.579 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.408 -1.375 3.817 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.024 -2.017 1.857 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.351 -0.933 1.377 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.695 -0.299 1.528 1.00 12.50 H new ATOM 0 HG21 VAL A 40 0.017 -1.800 4.122 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.358 -0.082 3.809 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.564 -0.557 5.255 1.00 12.50 H new ATOM 265 N ALA A 41 -0.425 2.344 3.772 1.00 12.50 N ATOM 266 CA ALA A 41 0.560 3.314 3.308 1.00 12.50 C ATOM 267 C ALA A 41 1.874 2.630 2.940 1.00 12.50 C ATOM 268 O ALA A 41 2.350 1.760 3.671 1.00 12.50 O ATOM 269 CB ALA A 41 0.819 4.351 4.403 1.00 50.00 C ATOM 0 H ALA A 41 -0.420 2.182 4.779 1.00 12.50 H new ATOM 0 HA ALA A 41 0.162 3.803 2.419 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.556 5.074 4.053 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.111 4.867 4.643 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.197 3.852 5.295 1.00 50.00 H new ATOM 275 N CYS A 42 2.460 3.037 1.809 1.00 12.50 N ATOM 276 CA CYS A 42 3.731 2.466 1.361 1.00 12.50 C ATOM 277 C CYS A 42 4.756 2.540 2.494 1.00 12.50 C ATOM 278 O CYS A 42 5.306 3.605 2.776 1.00 12.50 O ATOM 279 CB CYS A 42 4.257 3.226 0.124 1.00 12.50 C ATOM 280 SG CYS A 42 5.204 2.059 -0.996 1.00 12.50 S ATOM 0 H CYS A 42 2.077 3.754 1.193 1.00 12.50 H new ATOM 0 HA CYS A 42 3.572 1.423 1.086 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.424 3.669 -0.421 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.904 4.045 0.439 1.00 12.50 H new ATOM 0 HG CYS A 42 6.481 2.250 -0.842 1.00 12.50 H new ATOM 285 N ASP A 43 5.002 1.401 3.144 1.00 12.50 N ATOM 286 CA ASP A 43 5.959 1.347 4.247 1.00 12.50 C ATOM 287 C ASP A 43 7.384 1.449 3.701 1.00 12.50 C ATOM 288 O ASP A 43 8.295 0.769 4.173 1.00 12.50 O ATOM 289 CB ASP A 43 5.784 0.034 5.026 1.00 12.50 C ATOM 290 CG ASP A 43 6.799 -0.047 6.166 1.00 12.50 C ATOM 291 OD1 ASP A 43 7.029 0.968 6.806 1.00 12.50 O ATOM 292 OD2 ASP A 43 7.335 -1.121 6.381 1.00 12.50 O ATOM 0 H ASP A 43 4.555 0.510 2.927 1.00 12.50 H new ATOM 0 HA ASP A 43 5.777 2.184 4.921 1.00 12.50 H new ATOM 0 HB2 ASP A 43 4.772 -0.027 5.426 1.00 12.50 H new ATOM 0 HB3 ASP A 43 5.913 -0.815 4.355 1.00 12.50 H new ATOM 297 N ASN A 44 7.559 2.295 2.689 1.00 12.50 N ATOM 298 CA ASN A 44 8.859 2.477 2.056 1.00 12.50 C ATOM 299 C ASN A 44 9.373 3.899 2.239 1.00 12.50 C ATOM 300 O ASN A 44 8.626 4.859 2.046 1.00 12.50 O ATOM 301 CB ASN A 44 8.726 2.190 0.560 1.00 12.50 C ATOM 302 CG ASN A 44 10.068 1.792 -0.022 1.00 12.50 C ATOM 303 OD1 ASN A 44 10.391 0.613 -0.073 1.00 12.50 O ATOM 304 ND2 ASN A 44 10.870 2.710 -0.471 1.00 12.50 N ATOM 0 H ASN A 44 6.814 2.866 2.290 1.00 12.50 H new ATOM 0 HA ASN A 44 9.566 1.792 2.523 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.001 1.392 0.399 1.00 12.50 H new ATOM 0 HB3 ASN A 44 8.347 3.073 0.046 1.00 12.50 H new ATOM 0 HD21 ASN A 44 11.773 2.449 -0.868 1.00 12.50 H new ATOM 0 HD22 ASN A 44 10.597 3.692 -0.427 1.00 12.50 H new ATOM 311 N PRO A 45 10.635 4.056 2.572 1.00 12.50 N ATOM 312 CA PRO A 45 11.258 5.404 2.736 1.00 12.50 C ATOM 313 C PRO A 45 11.099 6.231 1.460 1.00 12.50 C ATOM 314 O PRO A 45 11.329 7.442 1.449 1.00 12.50 O ATOM 315 CB PRO A 45 12.735 5.103 3.018 1.00 25.00 C ATOM 316 CG PRO A 45 12.771 3.690 3.500 1.00 25.00 C ATOM 317 CD PRO A 45 11.599 2.975 2.832 1.00 25.00 C ATOM 0 HA PRO A 45 10.795 5.988 3.532 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.339 5.226 2.119 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.138 5.784 3.768 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.716 3.214 3.238 1.00 25.00 H new ATOM 0 HG3 PRO A 45 12.683 3.648 4.586 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.904 2.480 1.910 1.00 25.00 H new ATOM 0 HD3 PRO A 45 11.176 2.208 3.480 1.00 25.00 H new ATOM 325 N ALA A 46 10.681 5.548 0.393 1.00 12.50 N ATOM 326 CA ALA A 46 10.454 6.181 -0.900 1.00 12.50 C ATOM 327 C ALA A 46 8.992 5.995 -1.306 1.00 12.50 C ATOM 328 O ALA A 46 8.161 6.849 -1.005 1.00 12.50 O ATOM 329 CB ALA A 46 11.383 5.576 -1.961 1.00 50.00 C ATOM 0 H ALA A 46 10.492 4.546 0.404 1.00 12.50 H new ATOM 0 HA ALA A 46 10.673 7.246 -0.822 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.202 6.059 -2.921 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.421 5.731 -1.667 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.187 4.507 -2.050 1.00 50.00 H new ATOM 335 N CYS A 47 8.684 4.867 -1.970 1.00 12.50 N ATOM 336 CA CYS A 47 7.307 4.567 -2.400 1.00 12.50 C ATOM 337 C CYS A 47 6.648 5.811 -3.032 1.00 12.50 C ATOM 338 O CYS A 47 6.184 6.700 -2.317 1.00 12.50 O ATOM 339 CB CYS A 47 6.467 4.121 -1.191 1.00 12.50 C ATOM 340 SG CYS A 47 6.093 2.310 -1.232 1.00 12.50 S ATOM 0 H CYS A 47 9.366 4.151 -2.220 1.00 12.50 H new ATOM 0 HA CYS A 47 7.350 3.769 -3.141 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.001 4.359 -0.271 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.533 4.683 -1.172 1.00 12.50 H new ATOM 345 N PRO A 48 6.601 5.891 -4.344 1.00 12.50 N ATOM 346 CA PRO A 48 5.992 7.051 -5.074 1.00 12.50 C ATOM 347 C PRO A 48 4.736 7.613 -4.393 1.00 12.50 C ATOM 348 O PRO A 48 4.466 8.813 -4.470 1.00 12.50 O ATOM 349 CB PRO A 48 5.671 6.458 -6.443 1.00 25.00 C ATOM 350 CG PRO A 48 6.729 5.425 -6.667 1.00 25.00 C ATOM 351 CD PRO A 48 7.121 4.884 -5.286 1.00 25.00 C ATOM 0 HA PRO A 48 6.663 7.909 -5.110 1.00 12.50 H new ATOM 0 HB2 PRO A 48 4.675 6.015 -6.459 1.00 25.00 H new ATOM 0 HB3 PRO A 48 5.692 7.222 -7.220 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.357 4.623 -7.305 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.592 5.859 -7.171 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.682 3.903 -5.103 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.201 4.772 -5.194 1.00 25.00 H new ATOM 359 N PHE A 49 3.984 6.745 -3.721 1.00 12.50 N ATOM 360 CA PHE A 49 2.772 7.171 -3.016 1.00 12.50 C ATOM 361 C PHE A 49 2.810 6.659 -1.572 1.00 12.50 C ATOM 362 O PHE A 49 3.771 6.000 -1.176 1.00 12.50 O ATOM 363 CB PHE A 49 1.528 6.643 -3.742 1.00 50.00 C ATOM 364 CG PHE A 49 1.104 7.627 -4.805 1.00 50.00 C ATOM 365 CD1 PHE A 49 0.200 8.648 -4.496 1.00 50.00 C ATOM 366 CD2 PHE A 49 1.611 7.509 -6.106 1.00 50.00 C ATOM 367 CE1 PHE A 49 -0.198 9.553 -5.487 1.00 50.00 C ATOM 368 CE2 PHE A 49 1.213 8.414 -7.096 1.00 50.00 C ATOM 369 CZ PHE A 49 0.308 9.436 -6.786 1.00 50.00 C ATOM 0 H PHE A 49 4.188 5.748 -3.648 1.00 12.50 H new ATOM 0 HA PHE A 49 2.726 8.260 -3.002 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.742 5.675 -4.194 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.717 6.490 -3.030 1.00 50.00 H new ATOM 0 HD1 PHE A 49 -0.191 8.738 -3.493 1.00 50.00 H new ATOM 0 HD2 PHE A 49 2.309 6.720 -6.344 1.00 50.00 H new ATOM 0 HE1 PHE A 49 -0.896 10.342 -5.249 1.00 50.00 H new ATOM 0 HE2 PHE A 49 1.604 8.324 -8.099 1.00 50.00 H new ATOM 0 HZ PHE A 49 0.000 10.135 -7.550 1.00 50.00 H new ATOM 379 N GLU A 50 1.777 6.966 -0.782 1.00 12.50 N ATOM 380 CA GLU A 50 1.746 6.519 0.616 1.00 12.50 C ATOM 381 C GLU A 50 0.350 6.034 1.010 1.00 12.50 C ATOM 382 O GLU A 50 -0.046 6.123 2.172 1.00 12.50 O ATOM 383 CB GLU A 50 2.201 7.654 1.547 1.00 12.50 C ATOM 384 CG GLU A 50 3.728 7.599 1.703 1.00 12.50 C ATOM 385 CD GLU A 50 4.195 8.502 2.848 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.481 9.434 3.183 1.00 12.50 O ATOM 387 OE2 GLU A 50 5.269 8.248 3.371 1.00 12.50 O ATOM 0 H GLU A 50 0.966 7.511 -1.077 1.00 12.50 H new ATOM 0 HA GLU A 50 2.434 5.680 0.719 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.900 8.618 1.138 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.720 7.557 2.520 1.00 12.50 H new ATOM 0 HG2 GLU A 50 4.041 6.572 1.894 1.00 12.50 H new ATOM 0 HG3 GLU A 50 4.204 7.910 0.773 1.00 12.50 H new ATOM 394 N TRP A 51 -0.376 5.506 0.032 1.00 12.50 N ATOM 395 CA TRP A 51 -1.721 4.982 0.256 1.00 12.50 C ATOM 396 C TRP A 51 -2.102 4.078 -0.914 1.00 12.50 C ATOM 397 O TRP A 51 -2.064 4.504 -2.065 1.00 12.50 O ATOM 398 CB TRP A 51 -2.730 6.132 0.366 1.00 12.50 C ATOM 399 CG TRP A 51 -2.724 6.704 1.753 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.310 7.953 2.072 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.146 6.083 3.005 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.448 8.138 3.436 1.00 12.50 N ATOM 403 CE2 TRP A 51 -2.960 7.016 4.055 1.00 12.50 C ATOM 404 CE3 TRP A 51 -3.667 4.818 3.330 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.276 6.702 5.378 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -3.986 4.500 4.661 1.00 12.50 C ATOM 407 CH2 TRP A 51 -3.792 5.441 5.682 1.00 12.50 C ATOM 0 H TRP A 51 -0.054 5.428 -0.933 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.736 4.415 1.187 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.484 6.910 -0.356 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.729 5.772 0.119 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.933 8.686 1.374 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.201 8.999 3.925 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -3.823 4.086 2.551 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.122 7.430 6.161 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.383 3.524 4.899 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.041 5.191 6.703 1.00 12.50 H new ATOM 418 N PHE A 52 -2.429 2.820 -0.620 1.00 12.50 N ATOM 419 CA PHE A 52 -2.780 1.860 -1.668 1.00 12.50 C ATOM 420 C PHE A 52 -3.890 0.935 -1.190 1.00 12.50 C ATOM 421 O PHE A 52 -4.048 0.717 0.013 1.00 12.50 O ATOM 422 CB PHE A 52 -1.545 1.034 -2.055 1.00 12.50 C ATOM 423 CG PHE A 52 -0.397 1.966 -2.367 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.166 2.738 -1.347 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.095 2.067 -3.674 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.215 3.612 -1.627 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.152 2.943 -3.954 1.00 12.50 C ATOM 428 CZ PHE A 52 1.710 3.715 -2.928 1.00 12.50 C ATOM 0 H PHE A 52 -2.458 2.443 0.327 1.00 12.50 H new ATOM 0 HA PHE A 52 -3.133 2.410 -2.541 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.272 0.363 -1.240 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.767 0.410 -2.921 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.213 2.657 -0.339 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.339 1.472 -4.464 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.645 4.210 -0.837 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.536 3.023 -4.960 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.524 4.391 -3.143 1.00 12.50 H new ATOM 438 N HIS A 53 -4.669 0.402 -2.135 1.00 12.50 N ATOM 439 CA HIS A 53 -5.774 -0.483 -1.782 1.00 12.50 C ATOM 440 C HIS A 53 -5.366 -1.939 -1.929 1.00 12.50 C ATOM 441 O HIS A 53 -4.470 -2.269 -2.705 1.00 12.50 O ATOM 442 CB HIS A 53 -7.031 -0.250 -2.651 1.00 12.50 C ATOM 443 CG HIS A 53 -7.016 1.060 -3.412 1.00 12.50 C ATOM 444 ND1 HIS A 53 -8.064 1.403 -4.255 1.00 12.50 N ATOM 445 CD2 HIS A 53 -6.120 2.103 -3.499 1.00 12.50 C ATOM 446 CE1 HIS A 53 -7.775 2.593 -4.806 1.00 12.50 C ATOM 447 NE2 HIS A 53 -6.604 3.062 -4.386 1.00 12.50 N ATOM 0 H HIS A 53 -4.555 0.566 -3.135 1.00 12.50 H new ATOM 0 HA HIS A 53 -6.019 -0.252 -0.745 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.127 -1.071 -3.362 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.913 -0.277 -2.011 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -8.904 0.850 -4.426 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -5.185 2.167 -2.962 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -8.417 3.107 -5.506 1.00 12.50 H new ATOM 456 N TYR A 54 -6.046 -2.803 -1.184 1.00 12.50 N ATOM 457 CA TYR A 54 -5.767 -4.232 -1.236 1.00 12.50 C ATOM 458 C TYR A 54 -6.289 -4.812 -2.545 1.00 12.50 C ATOM 459 O TYR A 54 -5.657 -5.682 -3.142 1.00 12.50 O ATOM 460 CB TYR A 54 -6.396 -4.936 -0.027 1.00 12.50 C ATOM 461 CG TYR A 54 -5.885 -4.300 1.255 1.00 12.50 C ATOM 462 CD1 TYR A 54 -4.819 -3.386 1.221 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.482 -4.618 2.482 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.355 -2.804 2.398 1.00 12.50 C ATOM 465 CE2 TYR A 54 -6.012 -4.029 3.664 1.00 12.50 C ATOM 466 CZ TYR A 54 -4.949 -3.122 3.621 1.00 50.00 C ATOM 467 OH TYR A 54 -4.485 -2.545 4.785 1.00 50.00 O ATOM 0 H TYR A 54 -6.791 -2.540 -0.539 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.690 -4.393 -1.196 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.482 -4.861 -0.074 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.149 -5.997 -0.042 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.357 -3.133 0.278 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.304 -5.317 2.517 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.533 -2.104 2.365 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.472 -4.276 4.609 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.535 -1.569 4.709 1.00 50.00 H new ATOM 477 N GLY A 55 -7.422 -4.282 -3.014 1.00 12.50 N ATOM 478 CA GLY A 55 -7.978 -4.722 -4.287 1.00 12.50 C ATOM 479 C GLY A 55 -7.049 -4.267 -5.408 1.00 12.50 C ATOM 480 O GLY A 55 -6.971 -4.887 -6.469 1.00 12.50 O ATOM 0 H GLY A 55 -7.962 -3.560 -2.537 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.082 -5.807 -4.299 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.975 -4.304 -4.429 1.00 12.50 H new ATOM 484 N CYS A 56 -6.329 -3.179 -5.129 1.00 12.50 N ATOM 485 CA CYS A 56 -5.364 -2.613 -6.067 1.00 12.50 C ATOM 486 C CYS A 56 -4.099 -3.476 -6.094 1.00 12.50 C ATOM 487 O CYS A 56 -3.671 -3.939 -7.149 1.00 12.50 O ATOM 488 CB CYS A 56 -4.998 -1.193 -5.614 1.00 12.50 C ATOM 489 SG CYS A 56 -5.170 -0.002 -6.994 1.00 12.50 S ATOM 0 H CYS A 56 -6.400 -2.668 -4.249 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.802 -2.585 -7.065 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.642 -0.893 -4.787 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.974 -1.179 -5.241 1.00 12.50 H new ATOM 0 HG CYS A 56 -4.003 0.226 -7.518 1.00 12.50 H new ATOM 494 N VAL A 57 -3.509 -3.672 -4.917 1.00 12.50 N ATOM 495 CA VAL A 57 -2.285 -4.464 -4.782 1.00 12.50 C ATOM 496 C VAL A 57 -2.608 -5.955 -4.566 1.00 12.50 C ATOM 497 O VAL A 57 -3.452 -6.516 -5.271 1.00 12.50 O ATOM 498 CB VAL A 57 -1.463 -3.909 -3.608 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.272 -2.399 -3.784 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.202 -4.160 -2.290 1.00 12.50 C ATOM 0 H VAL A 57 -3.860 -3.292 -4.038 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.706 -4.390 -5.702 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.494 -4.409 -3.588 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.689 -2.006 -2.951 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.745 -2.205 -4.719 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.246 -1.909 -3.808 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.614 -3.764 -1.462 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.172 -3.663 -2.316 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.347 -5.232 -2.152 1.00 12.50 H new ATOM 510 N GLY A 58 -1.930 -6.591 -3.600 1.00 12.50 N ATOM 511 CA GLY A 58 -2.158 -8.011 -3.322 1.00 12.50 C ATOM 512 C GLY A 58 -1.868 -8.366 -1.860 1.00 12.50 C ATOM 513 O GLY A 58 -0.734 -8.695 -1.507 1.00 12.50 O ATOM 0 H GLY A 58 -1.228 -6.149 -3.006 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.191 -8.265 -3.558 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.525 -8.614 -3.973 1.00 12.50 H new ATOM 517 N LEU A 59 -2.911 -8.335 -1.027 1.00 12.50 N ATOM 518 CA LEU A 59 -2.784 -8.697 0.385 1.00 12.50 C ATOM 519 C LEU A 59 -4.152 -8.743 1.064 1.00 12.50 C ATOM 520 O LEU A 59 -5.047 -7.957 0.756 1.00 12.50 O ATOM 521 CB LEU A 59 -1.848 -7.763 1.192 1.00 12.50 C ATOM 522 CG LEU A 59 -1.859 -6.297 0.714 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.221 -5.874 0.164 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.528 -5.399 1.909 1.00 12.50 C ATOM 0 H LEU A 59 -3.853 -8.063 -1.307 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.328 -9.687 0.385 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.138 -7.794 2.242 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -0.829 -8.146 1.132 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.127 -6.201 -0.088 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.176 -4.834 -0.159 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.483 -6.506 -0.684 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -3.977 -5.980 0.943 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.531 -4.356 1.592 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.275 -5.543 2.690 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.543 -5.658 2.297 1.00 12.50 H new ATOM 536 N LYS A 60 -4.288 -9.675 2.001 1.00 12.50 N ATOM 537 CA LYS A 60 -5.527 -9.841 2.755 1.00 12.50 C ATOM 538 C LYS A 60 -5.386 -9.137 4.099 1.00 12.50 C ATOM 539 O LYS A 60 -4.961 -9.735 5.086 1.00 12.50 O ATOM 540 CB LYS A 60 -5.816 -11.335 2.965 1.00 50.00 C ATOM 541 CG LYS A 60 -4.521 -12.066 3.336 1.00 50.00 C ATOM 542 CD LYS A 60 -4.799 -13.564 3.474 1.00 50.00 C ATOM 543 CE LYS A 60 -3.525 -14.284 3.926 1.00 50.00 C ATOM 544 NZ LYS A 60 -3.660 -15.746 3.664 1.00 50.00 N ATOM 0 H LYS A 60 -3.551 -10.331 2.258 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.358 -9.403 2.201 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -6.557 -11.464 3.754 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -6.240 -11.764 2.057 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -3.763 -11.895 2.571 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -4.124 -11.672 4.272 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -5.598 -13.731 4.196 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -5.140 -13.970 2.522 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -2.661 -13.886 3.393 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -3.353 -14.108 4.988 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -2.795 -16.235 3.971 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -4.475 -16.119 4.192 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -3.805 -15.904 2.646 1.00 50.00 H new ATOM 558 N GLN A 61 -5.714 -7.847 4.112 1.00 12.50 N ATOM 559 CA GLN A 61 -5.595 -7.029 5.319 1.00 12.50 C ATOM 560 C GLN A 61 -4.124 -6.746 5.611 1.00 12.50 C ATOM 561 O GLN A 61 -3.288 -7.650 5.562 1.00 12.50 O ATOM 562 CB GLN A 61 -6.236 -7.723 6.530 1.00 25.00 C ATOM 563 CG GLN A 61 -7.712 -8.018 6.250 1.00 25.00 C ATOM 564 CD GLN A 61 -8.375 -8.572 7.508 1.00 50.00 C ATOM 565 OE1 GLN A 61 -8.873 -7.809 8.336 1.00 50.00 O ATOM 566 NE2 GLN A 61 -8.407 -9.861 7.703 1.00 50.00 N ATOM 0 H GLN A 61 -6.066 -7.343 3.298 1.00 12.50 H new ATOM 0 HA GLN A 61 -6.123 -6.092 5.143 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -5.707 -8.651 6.749 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -6.145 -7.089 7.412 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -8.220 -7.108 5.930 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.801 -8.736 5.435 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -7.994 -10.491 7.016 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -8.845 -10.239 8.543 1.00 50.00 H new ATOM 575 N ALA A 62 -3.813 -5.483 5.907 1.00 12.50 N ATOM 576 CA ALA A 62 -2.434 -5.092 6.199 1.00 12.50 C ATOM 577 C ALA A 62 -1.828 -6.024 7.249 1.00 12.50 C ATOM 578 O ALA A 62 -2.422 -6.246 8.307 1.00 12.50 O ATOM 579 CB ALA A 62 -2.382 -3.646 6.709 1.00 50.00 C ATOM 0 H ALA A 62 -4.490 -4.721 5.951 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.857 -5.166 5.277 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -1.349 -3.372 6.921 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.786 -2.977 5.949 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.975 -3.560 7.620 1.00 50.00 H new ATOM 585 N PRO A 63 -0.665 -6.574 6.976 1.00 16.66 N ATOM 586 CA PRO A 63 0.031 -7.503 7.916 1.00 16.66 C ATOM 587 C PRO A 63 0.138 -6.920 9.321 1.00 16.66 C ATOM 588 O PRO A 63 0.054 -5.705 9.507 1.00 16.66 O ATOM 589 CB PRO A 63 1.419 -7.685 7.298 1.00 16.66 C ATOM 590 CG PRO A 63 1.252 -7.383 5.848 1.00 16.66 C ATOM 591 CD PRO A 63 0.114 -6.369 5.743 1.00 16.66 C ATOM 0 HA PRO A 63 -0.511 -8.441 8.035 1.00 16.66 H new ATOM 0 HB2 PRO A 63 2.144 -7.014 7.758 1.00 16.66 H new ATOM 0 HB3 PRO A 63 1.785 -8.701 7.448 1.00 16.66 H new ATOM 0 HG2 PRO A 63 2.172 -6.978 5.428 1.00 16.66 H new ATOM 0 HG3 PRO A 63 1.018 -8.288 5.288 1.00 16.66 H new ATOM 0 HD2 PRO A 63 0.494 -5.349 5.676 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -0.493 -6.542 4.854 1.00 16.66 H new ATOM 599 N LYS A 64 0.329 -7.795 10.306 1.00 25.00 N ATOM 600 CA LYS A 64 0.450 -7.365 11.697 1.00 25.00 C ATOM 601 C LYS A 64 1.403 -6.176 11.814 1.00 25.00 C ATOM 602 O LYS A 64 1.167 -5.252 12.593 1.00 25.00 O ATOM 603 CB LYS A 64 0.957 -8.523 12.559 1.00 25.00 C ATOM 604 CG LYS A 64 -0.049 -9.678 12.501 1.00 25.00 C ATOM 605 CD LYS A 64 0.409 -10.806 13.428 1.00 25.00 C ATOM 606 CE LYS A 64 -0.555 -11.988 13.308 1.00 25.00 C ATOM 607 NZ LYS A 64 0.033 -13.182 13.979 1.00 25.00 N ATOM 0 H LYS A 64 0.403 -8.803 10.167 1.00 25.00 H new ATOM 0 HA LYS A 64 -0.534 -7.057 12.049 1.00 25.00 H new ATOM 0 HB2 LYS A 64 1.932 -8.857 12.203 1.00 25.00 H new ATOM 0 HB3 LYS A 64 1.090 -8.193 13.589 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -1.037 -9.328 12.799 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -0.136 -10.047 11.479 1.00 25.00 H new ATOM 0 HD2 LYS A 64 1.420 -11.119 13.166 1.00 25.00 H new ATOM 0 HD3 LYS A 64 0.442 -10.453 14.459 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -1.513 -11.737 13.764 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -0.749 -12.207 12.258 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -0.623 -13.985 13.897 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 0.937 -13.425 13.525 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 0.196 -12.970 14.984 1.00 25.00 H new ATOM 621 N GLY A 65 2.472 -6.205 11.021 1.00 25.00 N ATOM 622 CA GLY A 65 3.451 -5.124 11.026 1.00 25.00 C ATOM 623 C GLY A 65 3.071 -4.061 10.003 1.00 25.00 C ATOM 624 O GLY A 65 2.326 -3.130 10.309 1.00 25.00 O ATOM 0 H GLY A 65 2.680 -6.962 10.370 1.00 25.00 H new ATOM 0 HA2 GLY A 65 3.506 -4.679 12.019 1.00 25.00 H new ATOM 0 HA3 GLY A 65 4.441 -5.520 10.799 1.00 25.00 H new ATOM 628 N LYS A 66 3.588 -4.214 8.785 1.00 12.50 N ATOM 629 CA LYS A 66 3.299 -3.265 7.714 1.00 12.50 C ATOM 630 C LYS A 66 3.357 -3.952 6.349 1.00 12.50 C ATOM 631 O LYS A 66 3.963 -5.015 6.201 1.00 12.50 O ATOM 632 CB LYS A 66 4.320 -2.120 7.730 1.00 12.50 C ATOM 633 CG LYS A 66 4.133 -1.253 8.983 1.00 12.50 C ATOM 634 CD LYS A 66 5.074 -0.042 8.914 1.00 12.50 C ATOM 635 CE LYS A 66 4.939 0.802 10.185 1.00 12.50 C ATOM 636 NZ LYS A 66 3.710 1.639 10.096 1.00 12.50 N ATOM 0 H LYS A 66 4.205 -4.981 8.517 1.00 12.50 H new ATOM 0 HA LYS A 66 2.296 -2.872 7.879 1.00 12.50 H new ATOM 0 HB2 LYS A 66 5.331 -2.526 7.709 1.00 12.50 H new ATOM 0 HB3 LYS A 66 4.203 -1.508 6.836 1.00 12.50 H new ATOM 0 HG2 LYS A 66 3.098 -0.919 9.056 1.00 12.50 H new ATOM 0 HG3 LYS A 66 4.342 -1.839 9.878 1.00 12.50 H new ATOM 0 HD2 LYS A 66 6.104 -0.378 8.799 1.00 12.50 H new ATOM 0 HD3 LYS A 66 4.837 0.563 8.039 1.00 12.50 H new ATOM 0 HE2 LYS A 66 4.889 0.155 11.061 1.00 12.50 H new ATOM 0 HE3 LYS A 66 5.816 1.437 10.308 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 3.617 2.213 10.959 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 3.776 2.266 9.269 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 2.877 1.024 9.998 1.00 12.50 H new ATOM 650 N TRP A 67 2.740 -3.316 5.354 1.00 99.99 N ATOM 651 CA TRP A 67 2.736 -3.841 3.990 1.00 99.99 C ATOM 652 C TRP A 67 3.467 -2.864 3.075 1.00 99.99 C ATOM 653 O TRP A 67 3.682 -1.706 3.439 1.00 99.99 O ATOM 654 CB TRP A 67 1.291 -4.049 3.511 1.00 99.99 C ATOM 655 CG TRP A 67 1.212 -4.016 2.014 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.994 -2.906 1.274 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.329 -5.120 1.066 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.960 -3.256 -0.062 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.170 -4.607 -0.243 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.558 -6.501 1.212 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.231 -5.431 -1.365 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.620 -7.334 0.083 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.459 -6.798 -1.203 1.00 99.99 C ATOM 0 H TRP A 67 2.236 -2.436 5.467 1.00 99.99 H new ATOM 0 HA TRP A 67 3.247 -4.804 3.966 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.916 -5.005 3.878 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.650 -3.273 3.930 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.867 -1.907 1.664 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.799 -2.595 -0.822 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.687 -6.923 2.198 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.103 -5.014 -2.353 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.793 -8.393 0.206 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.511 -7.443 -2.068 1.00 99.99 H new ATOM 674 N TYR A 68 3.849 -3.328 1.890 1.00 99.99 N ATOM 675 CA TYR A 68 4.551 -2.472 0.947 1.00 99.99 C ATOM 676 C TYR A 68 3.625 -2.045 -0.178 1.00 99.99 C ATOM 677 O TYR A 68 3.180 -2.867 -0.976 1.00 99.99 O ATOM 678 CB TYR A 68 5.770 -3.197 0.394 1.00 99.99 C ATOM 679 CG TYR A 68 6.921 -2.961 1.340 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.473 -1.678 1.461 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.432 -4.016 2.104 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.533 -1.452 2.345 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.495 -3.788 2.988 1.00 99.99 C ATOM 684 CZ TYR A 68 9.045 -2.507 3.108 1.00 99.99 C ATOM 685 OH TYR A 68 10.089 -2.283 3.981 1.00 99.99 O ATOM 0 H TYR A 68 3.686 -4.281 1.564 1.00 99.99 H new ATOM 0 HA TYR A 68 4.885 -1.575 1.469 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.568 -4.264 0.298 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.014 -2.828 -0.602 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.079 -0.863 0.871 1.00 99.99 H new ATOM 0 HD2 TYR A 68 7.008 -5.005 2.012 1.00 99.99 H new ATOM 0 HE1 TYR A 68 8.956 -0.463 2.439 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.890 -4.602 3.577 1.00 99.99 H new ATOM 0 HH TYR A 68 10.323 -3.120 4.433 1.00 99.99 H new ATOM 695 N CYS A 69 3.346 -0.746 -0.202 1.00 99.99 N ATOM 696 CA CYS A 69 2.462 -0.126 -1.190 1.00 99.99 C ATOM 697 C CYS A 69 2.307 -0.934 -2.486 1.00 99.99 C ATOM 698 O CYS A 69 1.223 -0.987 -3.059 1.00 99.99 O ATOM 699 CB CYS A 69 2.980 1.273 -1.511 1.00 99.99 C ATOM 700 SG CYS A 69 4.787 1.418 -1.170 1.00 99.99 S ATOM 0 H CYS A 69 3.731 -0.084 0.471 1.00 99.99 H new ATOM 0 HA CYS A 69 1.469 -0.087 -0.743 1.00 99.99 H new ATOM 0 HB2 CYS A 69 2.787 1.502 -2.559 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.436 2.009 -0.918 1.00 99.99 H new ATOM 705 N SER A 70 3.383 -1.557 -2.938 1.00 99.99 N ATOM 706 CA SER A 70 3.352 -2.357 -4.158 1.00 99.99 C ATOM 707 C SER A 70 4.500 -3.356 -4.126 1.00 99.99 C ATOM 708 O SER A 70 5.431 -3.197 -3.333 1.00 99.99 O ATOM 709 CB SER A 70 3.488 -1.452 -5.388 1.00 99.99 C ATOM 710 OG SER A 70 2.309 -0.673 -5.539 1.00 99.99 O ATOM 0 H SER A 70 4.293 -1.526 -2.479 1.00 99.99 H new ATOM 0 HA SER A 70 2.402 -2.887 -4.218 1.00 99.99 H new ATOM 0 HB2 SER A 70 4.355 -0.800 -5.279 1.00 99.99 H new ATOM 0 HB3 SER A 70 3.654 -2.056 -6.280 1.00 99.99 H new ATOM 0 HG SER A 70 1.742 -0.780 -4.747 1.00 99.99 H new ATOM 716 N LYS A 71 4.451 -4.382 -4.978 1.00 99.99 N ATOM 717 CA LYS A 71 5.529 -5.367 -4.994 1.00 99.99 C ATOM 718 C LYS A 71 6.867 -4.646 -5.106 1.00 99.99 C ATOM 719 O LYS A 71 7.879 -5.097 -4.571 1.00 99.99 O ATOM 720 CB LYS A 71 5.371 -6.357 -6.151 1.00 99.99 C ATOM 721 CG LYS A 71 6.275 -7.566 -5.884 1.00 99.99 C ATOM 722 CD LYS A 71 6.122 -8.598 -7.005 1.00 99.99 C ATOM 723 CE LYS A 71 6.889 -9.871 -6.633 1.00 99.99 C ATOM 724 NZ LYS A 71 6.172 -10.575 -5.531 1.00 99.99 N ATOM 0 H LYS A 71 3.699 -4.549 -5.647 1.00 99.99 H new ATOM 0 HA LYS A 71 5.488 -5.936 -4.065 1.00 99.99 H new ATOM 0 HB2 LYS A 71 4.332 -6.673 -6.239 1.00 99.99 H new ATOM 0 HB3 LYS A 71 5.641 -5.883 -7.095 1.00 99.99 H new ATOM 0 HG2 LYS A 71 7.314 -7.244 -5.815 1.00 99.99 H new ATOM 0 HG3 LYS A 71 6.017 -8.018 -4.926 1.00 99.99 H new ATOM 0 HD2 LYS A 71 5.068 -8.828 -7.161 1.00 99.99 H new ATOM 0 HD3 LYS A 71 6.502 -8.192 -7.942 1.00 99.99 H new ATOM 0 HE2 LYS A 71 6.975 -10.524 -7.501 1.00 99.99 H new ATOM 0 HE3 LYS A 71 7.903 -9.620 -6.321 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 6.459 -11.574 -5.513 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 6.410 -10.130 -4.622 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 5.146 -10.512 -5.689 1.00 99.99 H new ATOM 738 N ASP A 72 6.846 -3.499 -5.781 1.00 99.99 N ATOM 739 CA ASP A 72 8.044 -2.688 -5.936 1.00 99.99 C ATOM 740 C ASP A 72 8.259 -1.858 -4.675 1.00 99.99 C ATOM 741 O ASP A 72 9.365 -1.794 -4.150 1.00 99.99 O ATOM 742 CB ASP A 72 7.906 -1.766 -7.151 1.00 99.99 C ATOM 743 CG ASP A 72 7.728 -2.588 -8.430 1.00 99.99 C ATOM 744 OD1 ASP A 72 8.147 -3.735 -8.443 1.00 99.99 O ATOM 745 OD2 ASP A 72 7.179 -2.053 -9.379 1.00 99.99 O ATOM 0 H ASP A 72 6.013 -3.114 -6.227 1.00 99.99 H new ATOM 0 HA ASP A 72 8.902 -3.342 -6.092 1.00 99.99 H new ATOM 0 HB2 ASP A 72 7.052 -1.102 -7.016 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.790 -1.134 -7.238 1.00 99.99 H new ATOM 750 N CYS A 73 7.180 -1.245 -4.183 1.00 12.50 N ATOM 751 CA CYS A 73 7.239 -0.436 -2.962 1.00 12.50 C ATOM 752 C CYS A 73 8.026 -1.185 -1.878 1.00 12.50 C ATOM 753 O CYS A 73 8.536 -0.579 -0.946 1.00 12.50 O ATOM 754 CB CYS A 73 5.808 -0.156 -2.483 1.00 12.50 C ATOM 755 SG CYS A 73 5.640 1.490 -1.624 1.00 12.50 S ATOM 0 H CYS A 73 6.255 -1.293 -4.611 1.00 12.50 H new ATOM 0 HA CYS A 73 7.745 0.508 -3.166 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.132 -0.185 -3.338 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.496 -0.949 -1.803 1.00 12.50 H new ATOM 0 HG CYS A 73 4.745 1.400 -0.685 1.00 12.50 H new ATOM 760 N LYS A 74 8.140 -2.513 -2.029 1.00 12.50 N ATOM 761 CA LYS A 74 8.895 -3.333 -1.078 1.00 12.50 C ATOM 762 C LYS A 74 10.363 -3.377 -1.486 1.00 12.50 C ATOM 763 O LYS A 74 11.254 -3.153 -0.668 1.00 12.50 O ATOM 764 CB LYS A 74 8.337 -4.762 -1.041 1.00 16.66 C ATOM 765 CG LYS A 74 9.186 -5.623 -0.092 1.00 16.66 C ATOM 766 CD LYS A 74 8.545 -7.007 0.068 1.00 50.00 C ATOM 767 CE LYS A 74 9.064 -7.679 1.346 1.00 50.00 C ATOM 768 NZ LYS A 74 10.485 -7.290 1.584 1.00 50.00 N ATOM 0 H LYS A 74 7.721 -3.037 -2.797 1.00 12.50 H new ATOM 0 HA LYS A 74 8.802 -2.888 -0.087 1.00 12.50 H new ATOM 0 HB2 LYS A 74 7.300 -4.749 -0.707 1.00 16.66 H new ATOM 0 HB3 LYS A 74 8.344 -5.192 -2.043 1.00 16.66 H new ATOM 0 HG2 LYS A 74 10.198 -5.724 -0.485 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.269 -5.136 0.880 1.00 16.66 H new ATOM 0 HD2 LYS A 74 7.460 -6.912 0.112 1.00 50.00 H new ATOM 0 HD3 LYS A 74 8.776 -7.627 -0.799 1.00 50.00 H new ATOM 0 HE2 LYS A 74 8.450 -7.385 2.197 1.00 50.00 H new ATOM 0 HE3 LYS A 74 8.985 -8.762 1.255 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 10.922 -7.960 2.249 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 11.005 -7.307 0.684 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 10.520 -6.331 1.986 1.00 50.00 H new ATOM 782 N GLU A 75 10.601 -3.668 -2.762 1.00 12.50 N ATOM 783 CA GLU A 75 11.960 -3.739 -3.287 1.00 12.50 C ATOM 784 C GLU A 75 12.597 -2.353 -3.309 1.00 12.50 C ATOM 785 O GLU A 75 13.819 -2.221 -3.282 1.00 12.50 O ATOM 786 CB GLU A 75 11.934 -4.320 -4.703 1.00 50.00 C ATOM 787 CG GLU A 75 11.277 -5.706 -4.682 1.00 50.00 C ATOM 788 CD GLU A 75 12.113 -6.685 -3.857 1.00 50.00 C ATOM 789 OE1 GLU A 75 13.324 -6.685 -4.017 1.00 50.00 O ATOM 790 OE2 GLU A 75 11.529 -7.423 -3.081 1.00 50.00 O ATOM 0 H GLU A 75 9.872 -3.858 -3.450 1.00 12.50 H new ATOM 0 HA GLU A 75 12.553 -4.384 -2.639 1.00 12.50 H new ATOM 0 HB2 GLU A 75 11.383 -3.656 -5.369 1.00 50.00 H new ATOM 0 HB3 GLU A 75 12.948 -4.394 -5.095 1.00 50.00 H new ATOM 0 HG2 GLU A 75 10.274 -5.633 -4.262 1.00 50.00 H new ATOM 0 HG3 GLU A 75 11.170 -6.079 -5.701 1.00 50.00 H new ATOM 797 N ILE A 76 11.755 -1.320 -3.357 1.00 16.66 N ATOM 798 CA ILE A 76 12.240 0.056 -3.378 1.00 16.66 C ATOM 799 C ILE A 76 12.880 0.410 -2.036 1.00 16.66 C ATOM 800 O ILE A 76 13.724 1.303 -1.956 1.00 16.66 O ATOM 801 CB ILE A 76 11.083 1.016 -3.693 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.561 0.731 -5.109 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.569 2.469 -3.620 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.161 1.329 -5.279 1.00 50.00 C ATOM 0 H ILE A 76 10.739 -1.411 -3.382 1.00 16.66 H new ATOM 0 HA ILE A 76 12.996 0.154 -4.157 1.00 16.66 H new ATOM 0 HB ILE A 76 10.287 0.867 -2.963 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.240 1.156 -5.849 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.530 -0.344 -5.285 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.741 3.141 -3.845 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.944 2.677 -2.618 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.368 2.622 -4.345 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.797 1.123 -6.286 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.484 0.883 -4.550 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.204 2.407 -5.122 1.00 50.00 H new ATOM 816 N ALA A 77 12.485 -0.313 -0.986 1.00 50.00 N ATOM 817 CA ALA A 77 13.039 -0.082 0.346 1.00 50.00 C ATOM 818 C ALA A 77 14.399 -0.752 0.447 1.00 50.00 C ATOM 819 O ALA A 77 15.389 -0.126 0.827 1.00 50.00 O ATOM 820 CB ALA A 77 12.110 -0.650 1.428 1.00 50.00 C ATOM 0 H ALA A 77 11.789 -1.057 -1.033 1.00 50.00 H new ATOM 0 HA ALA A 77 13.138 0.992 0.502 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.542 -0.467 2.412 1.00 50.00 H new ATOM 0 HB2 ALA A 77 11.136 -0.164 1.363 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.991 -1.723 1.278 1.00 50.00 H new ATOM 826 N ASN A 78 14.435 -2.032 0.086 1.00 50.00 N ATOM 827 CA ASN A 78 15.675 -2.794 0.118 1.00 50.00 C ATOM 828 C ASN A 78 16.657 -2.227 -0.903 1.00 50.00 C ATOM 829 O ASN A 78 17.870 -2.254 -0.695 1.00 50.00 O ATOM 830 CB ASN A 78 15.389 -4.266 -0.199 1.00 50.00 C ATOM 831 CG ASN A 78 16.580 -5.136 0.195 1.00 50.00 C ATOM 832 OD1 ASN A 78 17.576 -4.636 0.719 1.00 50.00 O ATOM 833 ND2 ASN A 78 16.534 -6.421 -0.026 1.00 50.00 N ATOM 0 H ASN A 78 13.622 -2.560 -0.231 1.00 50.00 H new ATOM 0 HA ASN A 78 16.113 -2.721 1.114 1.00 50.00 H new ATOM 0 HB2 ASN A 78 14.498 -4.594 0.337 1.00 50.00 H new ATOM 0 HB3 ASN A 78 15.182 -4.382 -1.263 1.00 50.00 H new ATOM 0 HD21 ASN A 78 17.323 -7.012 0.235 1.00 50.00 H new ATOM 0 HD22 ASN A 78 15.709 -6.835 -0.460 1.00 50.00 H new