USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 515 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 31 THR OG1 : rot -150:sc= -0.137 USER MOD Set 1.2: A 37 GLN : amide:sc= -2.34! C(o=-2.5!,f=-3.1!) USER MOD Single : A 16 SER OG : rot 12:sc= 1.15 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0.24 K(o=0.24,f=-2!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HE2:sc= -1.77! C(o=-1.8!,f=-3.8!) USER MOD Single : A 27 LYS NZ :NH3+ 155:sc= 0.444 (180deg=0.191) USER MOD Single : A 30 ASN : amide:sc= -0.929 K(o=-0.93,f=-4.3!) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -171:sc= 0.00302 (180deg=0.0006) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 45 ASN : amide:sc= -0.589 K(o=-0.59,f=-2.7!) USER MOD Single : A 46 ASN :FLIP amide:sc= -0.0729 F(o=-1.4!,f=-0.073) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0.202 K(o=0.2,f=-0.53) USER MOD Single : A 61 TYR OH : rot 150:sc= -0.143 USER MOD Single : A 64 LYS NZ :NH3+ -145:sc= 1.3 (180deg=0.907) USER MOD Single : A 67 ASN : amide:sc= -0.0043 K(o=-0.0043,f=-1.5!) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 -2.120 -6.117 1.416 1.00 64.25 N ATOM 140 CA CYS A 9 -1.431 -4.891 1.547 1.00 15.11 C ATOM 141 C CYS A 9 -2.094 -4.121 2.662 1.00 62.31 C ATOM 142 O CYS A 9 -3.320 -4.195 2.807 1.00 71.11 O ATOM 143 CB CYS A 9 -1.605 -4.109 0.249 1.00 35.42 C ATOM 144 SG CYS A 9 -1.485 -5.137 -1.254 1.00 43.53 S ATOM 0 HA CYS A 9 -0.373 -5.049 1.755 1.00 15.11 H new ATOM 0 HB2 CYS A 9 -2.576 -3.613 0.262 1.00 35.42 H new ATOM 0 HB3 CYS A 9 -0.848 -3.326 0.203 1.00 35.42 H new ATOM 149 N PRO A 10 -1.322 -3.397 3.487 1.00 11.51 N ATOM 150 CA PRO A 10 -1.891 -2.541 4.534 1.00 52.03 C ATOM 151 C PRO A 10 -2.812 -1.485 3.914 1.00 50.11 C ATOM 152 O PRO A 10 -3.838 -1.100 4.482 1.00 72.52 O ATOM 153 CB PRO A 10 -0.656 -1.867 5.148 1.00 2.34 C ATOM 154 CG PRO A 10 0.467 -2.794 4.842 1.00 70.23 C ATOM 155 CD PRO A 10 0.155 -3.384 3.503 1.00 72.12 C ATOM 0 HA PRO A 10 -2.489 -3.092 5.260 1.00 52.03 H new ATOM 0 HB2 PRO A 10 -0.486 -0.881 4.715 1.00 2.34 H new ATOM 0 HB3 PRO A 10 -0.773 -1.727 6.223 1.00 2.34 H new ATOM 0 HG2 PRO A 10 1.419 -2.263 4.823 1.00 70.23 H new ATOM 0 HG3 PRO A 10 0.551 -3.571 5.602 1.00 70.23 H new ATOM 0 HD2 PRO A 10 0.563 -2.782 2.691 1.00 72.12 H new ATOM 0 HD3 PRO A 10 0.569 -4.386 3.396 1.00 72.12 H new ATOM 163 N CYS A 11 -2.435 -1.058 2.738 1.00 3.44 N ATOM 164 CA CYS A 11 -3.159 -0.076 1.996 1.00 51.05 C ATOM 165 C CYS A 11 -4.193 -0.733 1.106 1.00 0.35 C ATOM 166 O CYS A 11 -3.980 -1.838 0.599 1.00 62.11 O ATOM 167 CB CYS A 11 -2.185 0.712 1.140 1.00 12.00 C ATOM 168 SG CYS A 11 -0.894 1.540 2.101 1.00 14.11 S ATOM 0 H CYS A 11 -1.597 -1.394 2.264 1.00 3.44 H new ATOM 0 HA CYS A 11 -3.672 0.587 2.692 1.00 51.05 H new ATOM 0 HB2 CYS A 11 -1.718 0.039 0.421 1.00 12.00 H new ATOM 0 HB3 CYS A 11 -2.736 1.458 0.567 1.00 12.00 H new ATOM 173 N ARG A 12 -5.313 -0.081 0.949 1.00 1.15 N ATOM 174 CA ARG A 12 -6.331 -0.534 0.033 1.00 43.02 C ATOM 175 C ARG A 12 -6.464 0.522 -1.028 1.00 21.14 C ATOM 176 O ARG A 12 -7.170 1.519 -0.826 1.00 21.43 O ATOM 177 CB ARG A 12 -7.715 -0.788 0.699 1.00 55.30 C ATOM 178 CG ARG A 12 -7.757 -1.850 1.811 1.00 63.24 C ATOM 179 CD ARG A 12 -7.078 -1.375 3.085 1.00 21.12 C ATOM 180 NE ARG A 12 -7.735 -0.179 3.617 1.00 61.45 N ATOM 181 CZ ARG A 12 -7.251 0.621 4.574 1.00 31.55 C ATOM 182 NH1 ARG A 12 -6.034 0.414 5.090 1.00 51.41 N ATOM 183 NH2 ARG A 12 -7.978 1.645 4.989 1.00 12.45 N ATOM 0 H ARG A 12 -5.548 0.776 1.449 1.00 1.15 H new ATOM 0 HA ARG A 12 -6.024 -1.499 -0.370 1.00 43.02 H new ATOM 0 HB2 ARG A 12 -8.072 0.155 1.114 1.00 55.30 H new ATOM 0 HB3 ARG A 12 -8.420 -1.081 -0.079 1.00 55.30 H new ATOM 0 HG2 ARG A 12 -8.794 -2.106 2.028 1.00 63.24 H new ATOM 0 HG3 ARG A 12 -7.271 -2.760 1.460 1.00 63.24 H new ATOM 0 HD2 ARG A 12 -7.101 -2.169 3.831 1.00 21.12 H new ATOM 0 HD3 ARG A 12 -6.029 -1.158 2.883 1.00 21.12 H new ATOM 0 HE ARG A 12 -8.643 0.066 3.222 1.00 61.45 H new ATOM 0 HH11 ARG A 12 -5.463 -0.361 4.754 1.00 51.41 H new ATOM 0 HH12 ARG A 12 -5.677 1.032 5.819 1.00 51.41 H new ATOM 0 HH21 ARG A 12 -8.896 1.817 4.580 1.00 12.45 H new ATOM 0 HH22 ARG A 12 -7.620 2.262 5.718 1.00 12.45 H new ATOM 197 N PHE A 13 -5.723 0.339 -2.119 1.00 70.25 N ATOM 198 CA PHE A 13 -5.643 1.302 -3.225 1.00 42.33 C ATOM 199 C PHE A 13 -4.849 2.543 -2.807 1.00 14.53 C ATOM 200 O PHE A 13 -4.500 2.717 -1.626 1.00 30.02 O ATOM 201 CB PHE A 13 -7.030 1.699 -3.786 1.00 24.14 C ATOM 202 CG PHE A 13 -7.833 0.551 -4.328 1.00 71.14 C ATOM 203 CD1 PHE A 13 -7.590 0.057 -5.596 1.00 34.51 C ATOM 204 CD2 PHE A 13 -8.834 -0.030 -3.569 1.00 63.05 C ATOM 205 CE1 PHE A 13 -8.329 -0.992 -6.096 1.00 1.20 C ATOM 206 CE2 PHE A 13 -9.574 -1.078 -4.065 1.00 44.22 C ATOM 207 CZ PHE A 13 -9.320 -1.558 -5.330 1.00 63.34 C ATOM 0 H PHE A 13 -5.152 -0.493 -2.266 1.00 70.25 H new ATOM 0 HA PHE A 13 -5.115 0.800 -4.036 1.00 42.33 H new ATOM 0 HB2 PHE A 13 -7.602 2.185 -2.996 1.00 24.14 H new ATOM 0 HB3 PHE A 13 -6.891 2.435 -4.578 1.00 24.14 H new ATOM 0 HD1 PHE A 13 -6.812 0.499 -6.201 1.00 34.51 H new ATOM 0 HD2 PHE A 13 -9.036 0.344 -2.576 1.00 63.05 H new ATOM 0 HE1 PHE A 13 -8.130 -1.369 -7.088 1.00 1.20 H new ATOM 0 HE2 PHE A 13 -10.353 -1.523 -3.463 1.00 44.22 H new ATOM 0 HZ PHE A 13 -9.900 -2.381 -5.721 1.00 63.34 H new ATOM 217 N PHE A 14 -4.549 3.385 -3.750 1.00 50.11 N ATOM 218 CA PHE A 14 -3.789 4.576 -3.471 1.00 1.13 C ATOM 219 C PHE A 14 -4.622 5.796 -3.685 1.00 74.31 C ATOM 220 O PHE A 14 -5.493 5.815 -4.551 1.00 43.31 O ATOM 221 CB PHE A 14 -2.550 4.674 -4.356 1.00 4.13 C ATOM 222 CG PHE A 14 -1.607 3.528 -4.240 1.00 55.54 C ATOM 223 CD1 PHE A 14 -0.992 3.244 -3.040 1.00 22.52 C ATOM 224 CD2 PHE A 14 -1.331 2.739 -5.334 1.00 70.12 C ATOM 225 CE1 PHE A 14 -0.118 2.194 -2.931 1.00 5.11 C ATOM 226 CE2 PHE A 14 -0.457 1.687 -5.238 1.00 14.51 C ATOM 227 CZ PHE A 14 0.156 1.408 -4.034 1.00 4.11 C ATOM 0 H PHE A 14 -4.819 3.272 -4.727 1.00 50.11 H new ATOM 0 HA PHE A 14 -3.478 4.514 -2.428 1.00 1.13 H new ATOM 0 HB2 PHE A 14 -2.869 4.760 -5.395 1.00 4.13 H new ATOM 0 HB3 PHE A 14 -2.016 5.592 -4.109 1.00 4.13 H new ATOM 0 HD1 PHE A 14 -1.201 3.856 -2.175 1.00 22.52 H new ATOM 0 HD2 PHE A 14 -1.809 2.951 -6.279 1.00 70.12 H new ATOM 0 HE1 PHE A 14 0.356 1.981 -1.984 1.00 5.11 H new ATOM 0 HE2 PHE A 14 -0.249 1.077 -6.105 1.00 14.51 H new ATOM 0 HZ PHE A 14 0.846 0.581 -3.954 1.00 4.11 H new ATOM 237 N GLU A 15 -4.363 6.817 -2.898 1.00 3.15 N ATOM 238 CA GLU A 15 -5.002 8.079 -3.053 1.00 63.32 C ATOM 239 C GLU A 15 -4.532 8.682 -4.362 1.00 33.54 C ATOM 240 O GLU A 15 -5.308 9.248 -5.112 1.00 54.03 O ATOM 241 CB GLU A 15 -4.590 8.958 -1.884 1.00 61.35 C ATOM 242 CG GLU A 15 -5.026 10.400 -1.959 1.00 60.52 C ATOM 243 CD GLU A 15 -6.521 10.584 -2.005 1.00 14.31 C ATOM 244 OE1 GLU A 15 -7.170 10.447 -0.960 1.00 63.43 O ATOM 245 OE2 GLU A 15 -7.066 10.874 -3.096 1.00 52.43 O ATOM 0 H GLU A 15 -3.694 6.781 -2.129 1.00 3.15 H new ATOM 0 HA GLU A 15 -6.088 7.985 -3.069 1.00 63.32 H new ATOM 0 HB2 GLU A 15 -4.992 8.524 -0.969 1.00 61.35 H new ATOM 0 HB3 GLU A 15 -3.504 8.931 -1.799 1.00 61.35 H new ATOM 0 HG2 GLU A 15 -4.630 10.934 -1.095 1.00 60.52 H new ATOM 0 HG3 GLU A 15 -4.586 10.857 -2.845 1.00 60.52 H new ATOM 252 N SER A 16 -3.238 8.507 -4.627 1.00 74.41 N ATOM 253 CA SER A 16 -2.532 9.010 -5.813 1.00 25.10 C ATOM 254 C SER A 16 -2.475 10.551 -5.908 1.00 2.44 C ATOM 255 O SER A 16 -1.425 11.111 -6.213 1.00 50.12 O ATOM 256 CB SER A 16 -2.959 8.308 -7.141 1.00 44.22 C ATOM 257 OG SER A 16 -4.361 8.390 -7.400 1.00 51.32 O ATOM 0 H SER A 16 -2.624 7.990 -3.997 1.00 74.41 H new ATOM 0 HA SER A 16 -1.494 8.713 -5.662 1.00 25.10 H new ATOM 0 HB2 SER A 16 -2.416 8.758 -7.972 1.00 44.22 H new ATOM 0 HB3 SER A 16 -2.665 7.259 -7.100 1.00 44.22 H new ATOM 0 HG SER A 16 -4.770 9.035 -6.786 1.00 51.32 H new ATOM 263 N HIS A 17 -3.575 11.231 -5.621 1.00 0.45 N ATOM 264 CA HIS A 17 -3.574 12.675 -5.622 1.00 44.43 C ATOM 265 C HIS A 17 -3.069 13.185 -4.288 1.00 30.43 C ATOM 266 O HIS A 17 -3.842 13.576 -3.412 1.00 61.22 O ATOM 267 CB HIS A 17 -4.951 13.268 -5.965 1.00 51.20 C ATOM 268 CG HIS A 17 -4.952 14.762 -6.091 1.00 3.34 C ATOM 269 ND1 HIS A 17 -4.402 15.408 -7.155 1.00 23.53 N ATOM 270 CD2 HIS A 17 -5.412 15.730 -5.268 1.00 54.43 C ATOM 271 CE1 HIS A 17 -4.509 16.692 -6.999 1.00 34.31 C ATOM 272 NE2 HIS A 17 -5.121 16.926 -5.862 1.00 32.25 N ATOM 0 H HIS A 17 -4.471 10.804 -5.387 1.00 0.45 H new ATOM 0 HA HIS A 17 -2.900 13.008 -6.411 1.00 44.43 H new ATOM 0 HB2 HIS A 17 -5.300 12.833 -6.902 1.00 51.20 H new ATOM 0 HB3 HIS A 17 -5.664 12.977 -5.193 1.00 51.20 H new ATOM 0 HD2 HIS A 17 -5.913 15.586 -4.322 1.00 54.43 H new ATOM 0 HE1 HIS A 17 -4.154 17.443 -7.690 1.00 34.31 H new ATOM 0 HE2 HIS A 17 -5.343 17.847 -5.484 1.00 32.25 H new ATOM 281 N VAL A 18 -1.791 13.067 -4.115 1.00 0.20 N ATOM 282 CA VAL A 18 -1.104 13.537 -2.956 1.00 64.13 C ATOM 283 C VAL A 18 -0.013 14.437 -3.452 1.00 11.43 C ATOM 284 O VAL A 18 0.686 14.081 -4.403 1.00 53.12 O ATOM 285 CB VAL A 18 -0.473 12.372 -2.132 1.00 35.43 C ATOM 286 CG1 VAL A 18 0.224 12.902 -0.886 1.00 62.33 C ATOM 287 CG2 VAL A 18 -1.523 11.341 -1.747 1.00 32.12 C ATOM 0 H VAL A 18 -1.177 12.626 -4.800 1.00 0.20 H new ATOM 0 HA VAL A 18 -1.804 14.048 -2.295 1.00 64.13 H new ATOM 0 HB VAL A 18 0.269 11.886 -2.765 1.00 35.43 H new ATOM 0 HG11 VAL A 18 0.655 12.070 -0.329 1.00 62.33 H new ATOM 0 HG12 VAL A 18 1.015 13.593 -1.178 1.00 62.33 H new ATOM 0 HG13 VAL A 18 -0.499 13.423 -0.258 1.00 62.33 H new ATOM 0 HG21 VAL A 18 -1.054 10.541 -1.174 1.00 32.12 H new ATOM 0 HG22 VAL A 18 -2.295 11.816 -1.142 1.00 32.12 H new ATOM 0 HG23 VAL A 18 -1.973 10.926 -2.649 1.00 32.12 H new ATOM 297 N ALA A 19 0.100 15.585 -2.881 1.00 10.51 N ATOM 298 CA ALA A 19 1.109 16.518 -3.270 1.00 30.15 C ATOM 299 C ALA A 19 2.074 16.722 -2.135 1.00 55.11 C ATOM 300 O ALA A 19 1.684 16.634 -0.964 1.00 73.22 O ATOM 301 CB ALA A 19 0.478 17.828 -3.678 1.00 0.42 C ATOM 0 H ALA A 19 -0.506 15.909 -2.127 1.00 10.51 H new ATOM 0 HA ALA A 19 1.655 16.122 -4.126 1.00 30.15 H new ATOM 0 HB1 ALA A 19 1.257 18.531 -3.972 1.00 0.42 H new ATOM 0 HB2 ALA A 19 -0.196 17.661 -4.518 1.00 0.42 H new ATOM 0 HB3 ALA A 19 -0.083 18.239 -2.839 1.00 0.42 H new ATOM 307 N ARG A 20 3.315 17.022 -2.481 1.00 25.01 N ATOM 308 CA ARG A 20 4.422 17.190 -1.538 1.00 54.10 C ATOM 309 C ARG A 20 4.102 18.203 -0.409 1.00 13.21 C ATOM 310 O ARG A 20 4.612 18.083 0.700 1.00 52.01 O ATOM 311 CB ARG A 20 5.679 17.634 -2.308 1.00 3.24 C ATOM 312 CG ARG A 20 6.917 17.851 -1.449 1.00 34.45 C ATOM 313 CD ARG A 20 7.400 16.581 -0.791 1.00 40.11 C ATOM 314 NE ARG A 20 8.552 16.833 0.083 1.00 24.14 N ATOM 315 CZ ARG A 20 9.661 16.082 0.154 1.00 32.34 C ATOM 316 NH1 ARG A 20 9.852 15.077 -0.693 1.00 24.31 N ATOM 317 NH2 ARG A 20 10.598 16.375 1.040 1.00 33.14 N ATOM 0 H ARG A 20 3.594 17.161 -3.452 1.00 25.01 H new ATOM 0 HA ARG A 20 4.592 16.228 -1.054 1.00 54.10 H new ATOM 0 HB2 ARG A 20 5.907 16.883 -3.065 1.00 3.24 H new ATOM 0 HB3 ARG A 20 5.455 18.561 -2.836 1.00 3.24 H new ATOM 0 HG2 ARG A 20 7.716 18.261 -2.067 1.00 34.45 H new ATOM 0 HG3 ARG A 20 6.696 18.592 -0.681 1.00 34.45 H new ATOM 0 HD2 ARG A 20 6.590 16.140 -0.209 1.00 40.11 H new ATOM 0 HD3 ARG A 20 7.674 15.855 -1.556 1.00 40.11 H new ATOM 0 HE ARG A 20 8.505 17.651 0.690 1.00 24.14 H new ATOM 0 HH11 ARG A 20 9.152 14.871 -1.406 1.00 24.31 H new ATOM 0 HH12 ARG A 20 10.699 14.512 -0.631 1.00 24.31 H new ATOM 0 HH21 ARG A 20 10.476 17.170 1.667 1.00 33.14 H new ATOM 0 HH22 ARG A 20 11.442 15.806 1.096 1.00 33.14 H new ATOM 331 N ALA A 21 3.260 19.169 -0.692 1.00 63.22 N ATOM 332 CA ALA A 21 2.933 20.196 0.287 1.00 11.53 C ATOM 333 C ALA A 21 1.768 19.792 1.185 1.00 44.41 C ATOM 334 O ALA A 21 1.706 20.193 2.352 1.00 32.52 O ATOM 335 CB ALA A 21 2.603 21.476 -0.409 1.00 74.13 C ATOM 0 H ALA A 21 2.786 19.271 -1.589 1.00 63.22 H new ATOM 0 HA ALA A 21 3.810 20.327 0.921 1.00 11.53 H new ATOM 0 HB1 ALA A 21 2.359 22.240 0.330 1.00 74.13 H new ATOM 0 HB2 ALA A 21 3.460 21.801 -0.998 1.00 74.13 H new ATOM 0 HB3 ALA A 21 1.748 21.322 -1.067 1.00 74.13 H new ATOM 341 N ASN A 22 0.853 19.000 0.650 1.00 31.31 N ATOM 342 CA ASN A 22 -0.345 18.598 1.404 1.00 10.23 C ATOM 343 C ASN A 22 0.014 17.433 2.303 1.00 13.31 C ATOM 344 O ASN A 22 -0.617 17.189 3.314 1.00 52.10 O ATOM 345 CB ASN A 22 -1.473 18.172 0.435 1.00 1.42 C ATOM 346 CG ASN A 22 -2.876 17.983 1.087 1.00 54.33 C ATOM 347 OD1 ASN A 22 -3.029 17.675 2.277 1.00 23.40 O ATOM 348 ND2 ASN A 22 -3.903 18.146 0.291 1.00 64.23 N ATOM 0 H ASN A 22 0.907 18.620 -0.295 1.00 31.31 H new ATOM 0 HA ASN A 22 -0.697 19.440 2.000 1.00 10.23 H new ATOM 0 HB2 ASN A 22 -1.555 18.921 -0.353 1.00 1.42 H new ATOM 0 HB3 ASN A 22 -1.184 17.236 -0.044 1.00 1.42 H new ATOM 0 HD21 ASN A 22 -4.850 18.019 0.648 1.00 64.23 H new ATOM 0 HD22 ASN A 22 -3.756 18.400 -0.686 1.00 64.23 H new ATOM 355 N VAL A 23 1.046 16.739 1.957 1.00 4.12 N ATOM 356 CA VAL A 23 1.421 15.588 2.733 1.00 4.12 C ATOM 357 C VAL A 23 2.218 15.952 3.993 1.00 25.54 C ATOM 358 O VAL A 23 3.259 16.596 3.928 1.00 1.12 O ATOM 359 CB VAL A 23 2.099 14.472 1.897 1.00 60.34 C ATOM 360 CG1 VAL A 23 3.315 14.977 1.146 1.00 61.41 C ATOM 361 CG2 VAL A 23 2.463 13.310 2.782 1.00 42.12 C ATOM 0 H VAL A 23 1.643 16.938 1.154 1.00 4.12 H new ATOM 0 HA VAL A 23 0.481 15.159 3.081 1.00 4.12 H new ATOM 0 HB VAL A 23 1.380 14.139 1.148 1.00 60.34 H new ATOM 0 HG11 VAL A 23 3.756 14.160 0.575 1.00 61.41 H new ATOM 0 HG12 VAL A 23 3.017 15.775 0.466 1.00 61.41 H new ATOM 0 HG13 VAL A 23 4.048 15.360 1.856 1.00 61.41 H new ATOM 0 HG21 VAL A 23 2.938 12.532 2.184 1.00 42.12 H new ATOM 0 HG22 VAL A 23 3.153 13.645 3.557 1.00 42.12 H new ATOM 0 HG23 VAL A 23 1.562 12.910 3.247 1.00 42.12 H new ATOM 371 N LYS A 24 1.669 15.562 5.131 1.00 43.42 N ATOM 372 CA LYS A 24 2.241 15.784 6.426 1.00 15.15 C ATOM 373 C LYS A 24 3.415 14.833 6.652 1.00 64.15 C ATOM 374 O LYS A 24 4.573 15.235 6.738 1.00 55.03 O ATOM 375 CB LYS A 24 1.174 15.445 7.490 1.00 41.13 C ATOM 376 CG LYS A 24 1.593 15.774 8.887 1.00 4.42 C ATOM 377 CD LYS A 24 1.426 17.227 9.149 1.00 53.04 C ATOM 378 CE LYS A 24 -0.017 17.543 9.503 1.00 72.25 C ATOM 379 NZ LYS A 24 -0.178 18.926 9.954 1.00 45.30 N ATOM 0 H LYS A 24 0.779 15.064 5.167 1.00 43.42 H new ATOM 0 HA LYS A 24 2.575 16.819 6.495 1.00 15.15 H new ATOM 0 HB2 LYS A 24 0.257 15.987 7.258 1.00 41.13 H new ATOM 0 HB3 LYS A 24 0.940 14.382 7.431 1.00 41.13 H new ATOM 0 HG2 LYS A 24 0.998 15.199 9.597 1.00 4.42 H new ATOM 0 HG3 LYS A 24 2.634 15.488 9.038 1.00 4.42 H new ATOM 0 HD2 LYS A 24 2.082 17.533 9.964 1.00 53.04 H new ATOM 0 HD3 LYS A 24 1.724 17.797 8.269 1.00 53.04 H new ATOM 0 HE2 LYS A 24 -0.651 17.369 8.633 1.00 72.25 H new ATOM 0 HE3 LYS A 24 -0.356 16.864 10.286 1.00 72.25 H new ATOM 0 HZ1 LYS A 24 -1.177 19.102 10.186 1.00 45.30 H new ATOM 0 HZ2 LYS A 24 0.407 19.086 10.799 1.00 45.30 H new ATOM 0 HZ3 LYS A 24 0.121 19.575 9.198 1.00 45.30 H new ATOM 393 N HIS A 25 3.072 13.574 6.698 1.00 73.43 N ATOM 394 CA HIS A 25 3.956 12.497 7.071 1.00 72.23 C ATOM 395 C HIS A 25 3.986 11.456 5.990 1.00 33.32 C ATOM 396 O HIS A 25 2.956 11.159 5.408 1.00 71.34 O ATOM 397 CB HIS A 25 3.410 11.880 8.390 1.00 62.21 C ATOM 398 CG HIS A 25 3.959 10.529 8.785 1.00 72.24 C ATOM 399 ND1 HIS A 25 4.897 10.342 9.765 1.00 50.12 N ATOM 400 CD2 HIS A 25 3.632 9.287 8.337 1.00 24.51 C ATOM 401 CE1 HIS A 25 5.128 9.055 9.913 1.00 74.22 C ATOM 402 NE2 HIS A 25 4.373 8.391 9.061 1.00 33.34 N ATOM 0 H HIS A 25 2.131 13.255 6.468 1.00 73.43 H new ATOM 0 HA HIS A 25 4.972 12.867 7.212 1.00 72.23 H new ATOM 0 HB2 HIS A 25 3.611 12.579 9.202 1.00 62.21 H new ATOM 0 HB3 HIS A 25 2.327 11.795 8.303 1.00 62.21 H new ATOM 0 HD1 HIS A 25 5.347 11.086 10.298 1.00 50.12 H new ATOM 0 HD2 HIS A 25 2.922 9.052 7.558 1.00 24.51 H new ATOM 0 HE1 HIS A 25 5.821 8.616 10.616 1.00 74.22 H new ATOM 411 N LEU A 26 5.156 10.897 5.740 1.00 54.54 N ATOM 412 CA LEU A 26 5.287 9.806 4.797 1.00 12.51 C ATOM 413 C LEU A 26 6.023 8.663 5.468 1.00 23.54 C ATOM 414 O LEU A 26 7.128 8.847 5.969 1.00 11.31 O ATOM 415 CB LEU A 26 6.045 10.196 3.509 1.00 22.43 C ATOM 416 CG LEU A 26 5.524 11.366 2.675 1.00 4.10 C ATOM 417 CD1 LEU A 26 5.911 12.715 3.269 1.00 24.11 C ATOM 418 CD2 LEU A 26 5.988 11.243 1.247 1.00 62.14 C ATOM 0 H LEU A 26 6.031 11.183 6.180 1.00 54.54 H new ATOM 0 HA LEU A 26 4.278 9.519 4.501 1.00 12.51 H new ATOM 0 HB2 LEU A 26 7.075 10.421 3.787 1.00 22.43 H new ATOM 0 HB3 LEU A 26 6.074 9.318 2.864 1.00 22.43 H new ATOM 0 HG LEU A 26 4.435 11.320 2.690 1.00 4.10 H new ATOM 0 HD11 LEU A 26 5.518 13.515 2.641 1.00 24.11 H new ATOM 0 HD12 LEU A 26 5.495 12.804 4.273 1.00 24.11 H new ATOM 0 HD13 LEU A 26 6.997 12.793 3.319 1.00 24.11 H new ATOM 0 HD21 LEU A 26 5.608 12.084 0.667 1.00 62.14 H new ATOM 0 HD22 LEU A 26 7.078 11.244 1.217 1.00 62.14 H new ATOM 0 HD23 LEU A 26 5.615 10.311 0.822 1.00 62.14 H new ATOM 430 N LYS A 27 5.405 7.521 5.511 1.00 52.34 N ATOM 431 CA LYS A 27 5.981 6.358 6.066 1.00 32.10 C ATOM 432 C LYS A 27 6.177 5.399 4.908 1.00 74.03 C ATOM 433 O LYS A 27 5.221 5.024 4.253 1.00 51.45 O ATOM 434 CB LYS A 27 4.999 5.755 7.099 1.00 73.35 C ATOM 435 CG LYS A 27 5.606 4.738 8.041 1.00 63.21 C ATOM 436 CD LYS A 27 6.127 3.520 7.330 1.00 72.22 C ATOM 437 CE LYS A 27 6.904 2.696 8.265 1.00 71.11 C ATOM 438 NZ LYS A 27 7.532 1.528 7.604 1.00 41.24 N ATOM 0 H LYS A 27 4.462 7.381 5.149 1.00 52.34 H new ATOM 0 HA LYS A 27 6.925 6.563 6.572 1.00 32.10 H new ATOM 0 HB2 LYS A 27 4.573 6.566 7.690 1.00 73.35 H new ATOM 0 HB3 LYS A 27 4.175 5.285 6.563 1.00 73.35 H new ATOM 0 HG2 LYS A 27 6.420 5.205 8.596 1.00 63.21 H new ATOM 0 HG3 LYS A 27 4.856 4.433 8.771 1.00 63.21 H new ATOM 0 HD2 LYS A 27 5.297 2.942 6.923 1.00 72.22 H new ATOM 0 HD3 LYS A 27 6.751 3.818 6.487 1.00 72.22 H new ATOM 0 HE2 LYS A 27 7.679 3.308 8.727 1.00 71.11 H new ATOM 0 HE3 LYS A 27 6.252 2.349 9.067 1.00 71.11 H new ATOM 0 HZ1 LYS A 27 8.369 1.232 8.145 1.00 41.24 H new ATOM 0 HZ2 LYS A 27 6.850 0.744 7.564 1.00 41.24 H new ATOM 0 HZ3 LYS A 27 7.818 1.788 6.638 1.00 41.24 H new ATOM 452 N ILE A 28 7.375 5.007 4.653 1.00 35.01 N ATOM 453 CA ILE A 28 7.624 4.138 3.531 1.00 44.22 C ATOM 454 C ILE A 28 7.536 2.681 3.973 1.00 52.35 C ATOM 455 O ILE A 28 8.389 2.192 4.725 1.00 43.14 O ATOM 456 CB ILE A 28 8.989 4.439 2.896 1.00 32.42 C ATOM 457 CG1 ILE A 28 9.104 5.938 2.705 1.00 43.35 C ATOM 458 CG2 ILE A 28 9.106 3.767 1.545 1.00 20.11 C ATOM 459 CD1 ILE A 28 10.259 6.352 1.877 1.00 55.41 C ATOM 0 H ILE A 28 8.200 5.265 5.194 1.00 35.01 H new ATOM 0 HA ILE A 28 6.862 4.319 2.773 1.00 44.22 H new ATOM 0 HB ILE A 28 9.780 4.064 3.546 1.00 32.42 H new ATOM 0 HG12 ILE A 28 8.188 6.306 2.243 1.00 43.35 H new ATOM 0 HG13 ILE A 28 9.182 6.414 3.683 1.00 43.35 H new ATOM 0 HG21 ILE A 28 10.080 3.992 1.110 1.00 20.11 H new ATOM 0 HG22 ILE A 28 9.002 2.689 1.665 1.00 20.11 H new ATOM 0 HG23 ILE A 28 8.320 4.136 0.886 1.00 20.11 H new ATOM 0 HD11 ILE A 28 10.272 7.438 1.787 1.00 55.41 H new ATOM 0 HD12 ILE A 28 11.183 6.016 2.347 1.00 55.41 H new ATOM 0 HD13 ILE A 28 10.174 5.907 0.886 1.00 55.41 H new ATOM 471 N LEU A 29 6.490 2.009 3.549 1.00 31.15 N ATOM 472 CA LEU A 29 6.236 0.666 3.944 1.00 22.34 C ATOM 473 C LEU A 29 6.446 -0.258 2.729 1.00 35.34 C ATOM 474 O LEU A 29 5.742 -0.163 1.724 1.00 24.11 O ATOM 475 CB LEU A 29 4.789 0.607 4.487 1.00 73.04 C ATOM 476 CG LEU A 29 4.382 -0.590 5.353 1.00 2.35 C ATOM 477 CD1 LEU A 29 3.000 -0.357 5.942 1.00 13.25 C ATOM 478 CD2 LEU A 29 4.407 -1.903 4.596 1.00 34.51 C ATOM 0 H LEU A 29 5.791 2.395 2.914 1.00 31.15 H new ATOM 0 HA LEU A 29 6.916 0.331 4.727 1.00 22.34 H new ATOM 0 HB2 LEU A 29 4.616 1.512 5.070 1.00 73.04 H new ATOM 0 HB3 LEU A 29 4.113 0.644 3.633 1.00 73.04 H new ATOM 0 HG LEU A 29 5.121 -0.670 6.151 1.00 2.35 H new ATOM 0 HD11 LEU A 29 2.717 -1.212 6.556 1.00 13.25 H new ATOM 0 HD12 LEU A 29 3.014 0.543 6.557 1.00 13.25 H new ATOM 0 HD13 LEU A 29 2.277 -0.235 5.136 1.00 13.25 H new ATOM 0 HD21 LEU A 29 4.109 -2.713 5.262 1.00 34.51 H new ATOM 0 HD22 LEU A 29 3.715 -1.852 3.756 1.00 34.51 H new ATOM 0 HD23 LEU A 29 5.415 -2.090 4.225 1.00 34.51 H new ATOM 490 N ASN A 30 7.412 -1.122 2.822 1.00 51.22 N ATOM 491 CA ASN A 30 7.727 -2.024 1.721 1.00 53.52 C ATOM 492 C ASN A 30 6.830 -3.252 1.839 1.00 43.15 C ATOM 493 O ASN A 30 6.693 -3.806 2.934 1.00 74.12 O ATOM 494 CB ASN A 30 9.206 -2.472 1.781 1.00 64.13 C ATOM 495 CG ASN A 30 10.229 -1.334 1.866 1.00 41.45 C ATOM 496 OD1 ASN A 30 10.004 -0.222 1.410 1.00 74.43 O ATOM 497 ND2 ASN A 30 11.378 -1.623 2.428 1.00 21.25 N ATOM 0 H ASN A 30 8.005 -1.232 3.645 1.00 51.22 H new ATOM 0 HA ASN A 30 7.562 -1.508 0.775 1.00 53.52 H new ATOM 0 HB2 ASN A 30 9.337 -3.123 2.646 1.00 64.13 H new ATOM 0 HB3 ASN A 30 9.424 -3.070 0.896 1.00 64.13 H new ATOM 0 HD21 ASN A 30 12.107 -0.913 2.492 1.00 21.25 H new ATOM 0 HD22 ASN A 30 11.542 -2.558 2.801 1.00 21.25 H new ATOM 504 N THR A 31 6.202 -3.677 0.757 1.00 34.24 N ATOM 505 CA THR A 31 5.341 -4.839 0.816 1.00 65.42 C ATOM 506 C THR A 31 5.594 -5.772 -0.386 1.00 15.13 C ATOM 507 O THR A 31 5.170 -5.486 -1.511 1.00 72.42 O ATOM 508 CB THR A 31 3.869 -4.438 0.856 1.00 1.43 C ATOM 509 OG1 THR A 31 3.671 -3.472 1.897 1.00 73.11 O ATOM 510 CG2 THR A 31 2.994 -5.645 1.141 1.00 3.00 C ATOM 0 H THR A 31 6.272 -3.239 -0.162 1.00 34.24 H new ATOM 0 HA THR A 31 5.579 -5.373 1.736 1.00 65.42 H new ATOM 0 HB THR A 31 3.596 -4.019 -0.112 1.00 1.43 H new ATOM 0 HG1 THR A 31 2.762 -3.557 2.253 1.00 73.11 H new ATOM 0 HG21 THR A 31 1.948 -5.339 1.166 1.00 3.00 H new ATOM 0 HG22 THR A 31 3.136 -6.390 0.358 1.00 3.00 H new ATOM 0 HG23 THR A 31 3.269 -6.074 2.104 1.00 3.00 H new ATOM 518 N PRO A 32 6.278 -6.894 -0.125 1.00 11.42 N ATOM 519 CA PRO A 32 6.703 -7.880 -1.140 1.00 73.13 C ATOM 520 C PRO A 32 5.624 -8.273 -2.142 1.00 70.43 C ATOM 521 O PRO A 32 5.829 -8.191 -3.357 1.00 13.44 O ATOM 522 CB PRO A 32 7.060 -9.096 -0.289 1.00 44.24 C ATOM 523 CG PRO A 32 7.567 -8.509 0.971 1.00 13.43 C ATOM 524 CD PRO A 32 6.709 -7.296 1.218 1.00 12.10 C ATOM 0 HA PRO A 32 7.504 -7.473 -1.757 1.00 73.13 H new ATOM 0 HB2 PRO A 32 6.191 -9.730 -0.114 1.00 44.24 H new ATOM 0 HB3 PRO A 32 7.814 -9.716 -0.774 1.00 44.24 H new ATOM 0 HG2 PRO A 32 7.491 -9.219 1.794 1.00 13.43 H new ATOM 0 HG3 PRO A 32 8.618 -8.236 0.882 1.00 13.43 H new ATOM 0 HD2 PRO A 32 5.858 -7.531 1.858 1.00 12.10 H new ATOM 0 HD3 PRO A 32 7.270 -6.503 1.712 1.00 12.10 H new ATOM 532 N ASN A 33 4.474 -8.670 -1.646 1.00 63.31 N ATOM 533 CA ASN A 33 3.440 -9.209 -2.516 1.00 51.53 C ATOM 534 C ASN A 33 2.514 -8.136 -3.055 1.00 43.41 C ATOM 535 O ASN A 33 1.511 -8.441 -3.698 1.00 61.42 O ATOM 536 CB ASN A 33 2.624 -10.310 -1.815 1.00 14.23 C ATOM 537 CG ASN A 33 3.478 -11.457 -1.286 1.00 74.45 C ATOM 538 OD1 ASN A 33 3.898 -11.455 -0.121 1.00 3.21 O ATOM 539 ND2 ASN A 33 3.781 -12.411 -2.123 1.00 42.12 N ATOM 0 H ASN A 33 4.228 -8.633 -0.657 1.00 63.31 H new ATOM 0 HA ASN A 33 3.963 -9.650 -3.365 1.00 51.53 H new ATOM 0 HB2 ASN A 33 2.069 -9.869 -0.987 1.00 14.23 H new ATOM 0 HB3 ASN A 33 1.889 -10.708 -2.515 1.00 14.23 H new ATOM 0 HD21 ASN A 33 4.378 -13.182 -1.823 1.00 42.12 H new ATOM 0 HD22 ASN A 33 3.420 -12.386 -3.077 1.00 42.12 H new ATOM 546 N CYS A 34 2.843 -6.895 -2.832 1.00 62.11 N ATOM 547 CA CYS A 34 2.000 -5.829 -3.306 1.00 14.55 C ATOM 548 C CYS A 34 2.745 -4.879 -4.198 1.00 41.41 C ATOM 549 O CYS A 34 2.607 -4.927 -5.423 1.00 24.13 O ATOM 550 CB CYS A 34 1.364 -5.068 -2.149 1.00 45.15 C ATOM 551 SG CYS A 34 0.294 -6.072 -1.089 1.00 12.44 S ATOM 0 H CYS A 34 3.679 -6.596 -2.331 1.00 62.11 H new ATOM 0 HA CYS A 34 1.209 -6.295 -3.894 1.00 14.55 H new ATOM 0 HB2 CYS A 34 2.155 -4.633 -1.538 1.00 45.15 H new ATOM 0 HB3 CYS A 34 0.781 -4.240 -2.552 1.00 45.15 H new ATOM 556 N ALA A 35 3.567 -4.054 -3.581 1.00 4.34 N ATOM 557 CA ALA A 35 4.279 -2.987 -4.228 1.00 54.11 C ATOM 558 C ALA A 35 4.942 -2.218 -3.152 1.00 72.24 C ATOM 559 O ALA A 35 4.795 -2.563 -1.964 1.00 65.41 O ATOM 560 CB ALA A 35 3.304 -2.055 -4.945 1.00 4.24 C ATOM 0 H ALA A 35 3.759 -4.116 -2.581 1.00 4.34 H new ATOM 0 HA ALA A 35 4.985 -3.386 -4.957 1.00 54.11 H new ATOM 0 HB1 ALA A 35 3.859 -1.252 -5.430 1.00 4.24 H new ATOM 0 HB2 ALA A 35 2.748 -2.617 -5.696 1.00 4.24 H new ATOM 0 HB3 ALA A 35 2.608 -1.630 -4.222 1.00 4.24 H new ATOM 566 N LEU A 36 5.647 -1.193 -3.513 1.00 14.51 N ATOM 567 CA LEU A 36 6.202 -0.364 -2.522 1.00 12.33 C ATOM 568 C LEU A 36 5.122 0.627 -2.171 1.00 73.41 C ATOM 569 O LEU A 36 4.571 1.289 -3.041 1.00 54.00 O ATOM 570 CB LEU A 36 7.449 0.349 -3.011 1.00 63.33 C ATOM 571 CG LEU A 36 8.551 0.498 -1.958 1.00 24.13 C ATOM 572 CD1 LEU A 36 8.046 1.158 -0.682 1.00 14.01 C ATOM 573 CD2 LEU A 36 9.163 -0.855 -1.661 1.00 34.14 C ATOM 0 H LEU A 36 5.843 -0.922 -4.477 1.00 14.51 H new ATOM 0 HA LEU A 36 6.517 -0.949 -1.658 1.00 12.33 H new ATOM 0 HB2 LEU A 36 7.852 -0.195 -3.865 1.00 63.33 H new ATOM 0 HB3 LEU A 36 7.169 1.340 -3.368 1.00 63.33 H new ATOM 0 HG LEU A 36 9.316 1.157 -2.368 1.00 24.13 H new ATOM 0 HD11 LEU A 36 8.864 1.241 0.033 1.00 14.01 H new ATOM 0 HD12 LEU A 36 7.664 2.152 -0.913 1.00 14.01 H new ATOM 0 HD13 LEU A 36 7.248 0.554 -0.251 1.00 14.01 H new ATOM 0 HD21 LEU A 36 9.946 -0.743 -0.911 1.00 34.14 H new ATOM 0 HD22 LEU A 36 8.393 -1.528 -1.284 1.00 34.14 H new ATOM 0 HD23 LEU A 36 9.591 -1.269 -2.574 1.00 34.14 H new ATOM 585 N GLN A 37 4.808 0.712 -0.936 1.00 73.15 N ATOM 586 CA GLN A 37 3.698 1.490 -0.511 1.00 64.13 C ATOM 587 C GLN A 37 4.092 2.552 0.470 1.00 10.44 C ATOM 588 O GLN A 37 4.454 2.280 1.610 1.00 24.53 O ATOM 589 CB GLN A 37 2.634 0.567 0.019 1.00 74.51 C ATOM 590 CG GLN A 37 1.993 -0.251 -1.104 1.00 62.33 C ATOM 591 CD GLN A 37 1.193 -1.400 -0.616 1.00 1.44 C ATOM 592 OE1 GLN A 37 0.192 -1.780 -1.209 1.00 20.13 O ATOM 593 NE2 GLN A 37 1.665 -2.021 0.401 1.00 61.52 N ATOM 0 H GLN A 37 5.312 0.244 -0.183 1.00 73.15 H new ATOM 0 HA GLN A 37 3.292 2.035 -1.363 1.00 64.13 H new ATOM 0 HB2 GLN A 37 3.069 -0.106 0.758 1.00 74.51 H new ATOM 0 HB3 GLN A 37 1.867 1.149 0.530 1.00 74.51 H new ATOM 0 HG2 GLN A 37 1.353 0.401 -1.698 1.00 62.33 H new ATOM 0 HG3 GLN A 37 2.776 -0.619 -1.767 1.00 62.33 H new ATOM 0 HE21 GLN A 37 2.502 -1.672 0.868 1.00 61.52 H new ATOM 0 HE22 GLN A 37 1.204 -2.864 0.743 1.00 61.52 H new ATOM 602 N ILE A 38 4.045 3.763 0.027 1.00 62.24 N ATOM 603 CA ILE A 38 4.414 4.856 0.859 1.00 74.05 C ATOM 604 C ILE A 38 3.157 5.413 1.460 1.00 74.13 C ATOM 605 O ILE A 38 2.229 5.749 0.758 1.00 74.01 O ATOM 606 CB ILE A 38 5.179 5.938 0.062 1.00 61.11 C ATOM 607 CG1 ILE A 38 6.346 5.260 -0.665 1.00 43.51 C ATOM 608 CG2 ILE A 38 5.694 7.017 1.008 1.00 34.42 C ATOM 609 CD1 ILE A 38 7.276 6.188 -1.409 1.00 41.23 C ATOM 0 H ILE A 38 3.752 4.021 -0.915 1.00 62.24 H new ATOM 0 HA ILE A 38 5.090 4.517 1.644 1.00 74.05 H new ATOM 0 HB ILE A 38 4.517 6.413 -0.662 1.00 61.11 H new ATOM 0 HG12 ILE A 38 6.929 4.698 0.065 1.00 43.51 H new ATOM 0 HG13 ILE A 38 5.940 4.537 -1.373 1.00 43.51 H new ATOM 0 HG21 ILE A 38 6.231 7.775 0.438 1.00 34.42 H new ATOM 0 HG22 ILE A 38 4.853 7.480 1.524 1.00 34.42 H new ATOM 0 HG23 ILE A 38 6.366 6.569 1.740 1.00 34.42 H new ATOM 0 HD11 ILE A 38 8.065 5.607 -1.887 1.00 41.23 H new ATOM 0 HD12 ILE A 38 6.716 6.732 -2.169 1.00 41.23 H new ATOM 0 HD13 ILE A 38 7.720 6.896 -0.709 1.00 41.23 H new ATOM 621 N VAL A 39 3.118 5.473 2.734 1.00 3.42 N ATOM 622 CA VAL A 39 1.910 5.869 3.440 1.00 3.44 C ATOM 623 C VAL A 39 2.010 7.314 3.848 1.00 34.13 C ATOM 624 O VAL A 39 2.991 7.722 4.451 1.00 22.31 O ATOM 625 CB VAL A 39 1.662 4.979 4.695 1.00 72.21 C ATOM 626 CG1 VAL A 39 0.383 5.373 5.423 1.00 70.10 C ATOM 627 CG2 VAL A 39 1.633 3.502 4.317 1.00 53.21 C ATOM 0 H VAL A 39 3.909 5.254 3.340 1.00 3.42 H new ATOM 0 HA VAL A 39 1.066 5.735 2.764 1.00 3.44 H new ATOM 0 HB VAL A 39 2.494 5.144 5.379 1.00 72.21 H new ATOM 0 HG11 VAL A 39 0.246 4.729 6.292 1.00 70.10 H new ATOM 0 HG12 VAL A 39 0.454 6.411 5.748 1.00 70.10 H new ATOM 0 HG13 VAL A 39 -0.468 5.261 4.751 1.00 70.10 H new ATOM 0 HG21 VAL A 39 1.459 2.901 5.210 1.00 53.21 H new ATOM 0 HG22 VAL A 39 0.832 3.326 3.599 1.00 53.21 H new ATOM 0 HG23 VAL A 39 2.588 3.222 3.872 1.00 53.21 H new ATOM 637 N ALA A 40 1.018 8.077 3.529 1.00 12.33 N ATOM 638 CA ALA A 40 1.045 9.465 3.825 1.00 21.15 C ATOM 639 C ALA A 40 -0.157 9.925 4.587 1.00 60.02 C ATOM 640 O ALA A 40 -1.247 9.407 4.443 1.00 4.43 O ATOM 641 CB ALA A 40 1.147 10.223 2.580 1.00 1.14 C ATOM 0 H ALA A 40 0.172 7.756 3.059 1.00 12.33 H new ATOM 0 HA ALA A 40 1.913 9.640 4.461 1.00 21.15 H new ATOM 0 HB1 ALA A 40 1.168 11.290 2.804 1.00 1.14 H new ATOM 0 HB2 ALA A 40 2.062 9.944 2.058 1.00 1.14 H new ATOM 0 HB3 ALA A 40 0.287 10.002 1.948 1.00 1.14 H new ATOM 647 N ARG A 41 0.048 10.900 5.397 1.00 44.44 N ATOM 648 CA ARG A 41 -0.999 11.470 6.153 1.00 24.13 C ATOM 649 C ARG A 41 -1.173 12.913 5.649 1.00 0.41 C ATOM 650 O ARG A 41 -0.189 13.618 5.488 1.00 74.45 O ATOM 651 CB ARG A 41 -0.621 11.367 7.626 1.00 11.32 C ATOM 652 CG ARG A 41 -1.774 11.021 8.541 1.00 1.10 C ATOM 653 CD ARG A 41 -2.748 12.128 8.680 1.00 64.03 C ATOM 654 NE ARG A 41 -2.164 13.226 9.476 1.00 51.41 N ATOM 655 CZ ARG A 41 -2.849 14.156 10.156 1.00 31.25 C ATOM 656 NH1 ARG A 41 -4.165 14.197 10.100 1.00 13.12 N ATOM 657 NH2 ARG A 41 -2.198 15.026 10.922 1.00 34.31 N ATOM 0 H ARG A 41 0.961 11.328 5.553 1.00 44.44 H new ATOM 0 HA ARG A 41 -1.956 10.961 6.040 1.00 24.13 H new ATOM 0 HB2 ARG A 41 0.156 10.611 7.738 1.00 11.32 H new ATOM 0 HB3 ARG A 41 -0.191 12.316 7.946 1.00 11.32 H new ATOM 0 HG2 ARG A 41 -2.286 10.139 8.156 1.00 1.10 H new ATOM 0 HG3 ARG A 41 -1.385 10.759 9.525 1.00 1.10 H new ATOM 0 HD2 ARG A 41 -3.034 12.496 7.695 1.00 64.03 H new ATOM 0 HD3 ARG A 41 -3.656 11.764 9.160 1.00 64.03 H new ATOM 0 HE ARG A 41 -1.146 13.282 9.512 1.00 51.41 H new ATOM 0 HH11 ARG A 41 -4.673 13.516 9.535 1.00 13.12 H new ATOM 0 HH12 ARG A 41 -4.676 14.909 10.622 1.00 13.12 H new ATOM 0 HH21 ARG A 41 -1.181 14.984 10.990 1.00 34.31 H new ATOM 0 HH22 ARG A 41 -2.715 15.735 11.441 1.00 34.31 H new ATOM 671 N LEU A 42 -2.396 13.330 5.372 1.00 2.05 N ATOM 672 CA LEU A 42 -2.638 14.639 4.730 1.00 50.33 C ATOM 673 C LEU A 42 -2.852 15.787 5.722 1.00 25.52 C ATOM 674 O LEU A 42 -3.514 15.622 6.732 1.00 4.54 O ATOM 675 CB LEU A 42 -3.828 14.542 3.748 1.00 0.35 C ATOM 676 CG LEU A 42 -3.656 13.541 2.603 1.00 72.21 C ATOM 677 CD1 LEU A 42 -4.856 13.556 1.689 1.00 70.22 C ATOM 678 CD2 LEU A 42 -2.398 13.836 1.823 1.00 60.35 C ATOM 0 H LEU A 42 -3.241 12.796 5.574 1.00 2.05 H new ATOM 0 HA LEU A 42 -1.727 14.883 4.184 1.00 50.33 H new ATOM 0 HB2 LEU A 42 -4.721 14.273 4.312 1.00 0.35 H new ATOM 0 HB3 LEU A 42 -4.006 15.529 3.321 1.00 0.35 H new ATOM 0 HG LEU A 42 -3.570 12.545 3.037 1.00 72.21 H new ATOM 0 HD11 LEU A 42 -4.709 12.836 0.884 1.00 70.22 H new ATOM 0 HD12 LEU A 42 -5.748 13.290 2.256 1.00 70.22 H new ATOM 0 HD13 LEU A 42 -4.979 14.553 1.266 1.00 70.22 H new ATOM 0 HD21 LEU A 42 -2.294 13.113 1.014 1.00 60.35 H new ATOM 0 HD22 LEU A 42 -2.456 14.842 1.406 1.00 60.35 H new ATOM 0 HD23 LEU A 42 -1.535 13.766 2.485 1.00 60.35 H new ATOM 690 N LYS A 43 -2.268 16.956 5.406 1.00 53.20 N ATOM 691 CA LYS A 43 -2.412 18.160 6.219 1.00 32.31 C ATOM 692 C LYS A 43 -3.766 18.828 6.034 1.00 44.15 C ATOM 693 O LYS A 43 -4.410 19.241 6.999 1.00 44.20 O ATOM 694 CB LYS A 43 -1.401 19.182 5.741 1.00 2.22 C ATOM 695 CG LYS A 43 -0.004 18.773 5.959 1.00 30.22 C ATOM 696 CD LYS A 43 0.950 19.788 5.430 1.00 1.35 C ATOM 697 CE LYS A 43 2.322 19.327 5.711 1.00 71.31 C ATOM 698 NZ LYS A 43 3.361 20.256 5.192 1.00 63.32 N ATOM 0 H LYS A 43 -1.685 17.085 4.579 1.00 53.20 H new ATOM 0 HA LYS A 43 -2.282 17.858 7.258 1.00 32.31 H new ATOM 0 HB2 LYS A 43 -1.556 19.365 4.678 1.00 2.22 H new ATOM 0 HB3 LYS A 43 -1.579 20.126 6.256 1.00 2.22 H new ATOM 0 HG2 LYS A 43 0.172 18.627 7.025 1.00 30.22 H new ATOM 0 HG3 LYS A 43 0.176 17.814 5.472 1.00 30.22 H new ATOM 0 HD2 LYS A 43 0.807 19.921 4.358 1.00 1.35 H new ATOM 0 HD3 LYS A 43 0.772 20.756 5.898 1.00 1.35 H new ATOM 0 HE2 LYS A 43 2.448 19.213 6.788 1.00 71.31 H new ATOM 0 HE3 LYS A 43 2.467 18.342 5.267 1.00 71.31 H new ATOM 0 HZ1 LYS A 43 4.298 19.813 5.280 1.00 63.32 H new ATOM 0 HZ2 LYS A 43 3.170 20.466 4.191 1.00 63.32 H new ATOM 0 HZ3 LYS A 43 3.342 21.139 5.741 1.00 63.32 H new ATOM 712 N ASN A 44 -4.207 18.913 4.782 1.00 24.33 N ATOM 713 CA ASN A 44 -5.452 19.623 4.458 1.00 4.23 C ATOM 714 C ASN A 44 -6.661 18.745 4.668 1.00 2.31 C ATOM 715 O ASN A 44 -7.688 19.174 5.209 1.00 21.23 O ATOM 716 CB ASN A 44 -5.429 20.166 3.017 1.00 21.42 C ATOM 717 CG ASN A 44 -6.660 21.012 2.677 1.00 53.40 C ATOM 718 OD1 ASN A 44 -7.239 21.672 3.541 1.00 54.31 O ATOM 719 ND2 ASN A 44 -7.058 21.005 1.432 1.00 42.02 N ATOM 0 H ASN A 44 -3.730 18.505 3.978 1.00 24.33 H new ATOM 0 HA ASN A 44 -5.524 20.469 5.142 1.00 4.23 H new ATOM 0 HB2 ASN A 44 -4.531 20.768 2.875 1.00 21.42 H new ATOM 0 HB3 ASN A 44 -5.366 19.330 2.320 1.00 21.42 H new ATOM 0 HD21 ASN A 44 -7.869 21.557 1.153 1.00 42.02 H new ATOM 0 HD22 ASN A 44 -6.557 20.448 0.740 1.00 42.02 H new ATOM 726 N ASN A 45 -6.532 17.514 4.265 1.00 24.40 N ATOM 727 CA ASN A 45 -7.642 16.576 4.317 1.00 62.00 C ATOM 728 C ASN A 45 -7.676 15.894 5.653 1.00 63.30 C ATOM 729 O ASN A 45 -8.689 15.318 6.038 1.00 41.32 O ATOM 730 CB ASN A 45 -7.512 15.510 3.223 1.00 1.21 C ATOM 731 CG ASN A 45 -7.475 16.052 1.801 1.00 3.41 C ATOM 732 OD1 ASN A 45 -7.010 17.164 1.541 1.00 44.00 O ATOM 733 ND2 ASN A 45 -7.939 15.267 0.879 1.00 5.15 N ATOM 0 H ASN A 45 -5.667 17.124 3.892 1.00 24.40 H new ATOM 0 HA ASN A 45 -8.562 17.139 4.160 1.00 62.00 H new ATOM 0 HB2 ASN A 45 -6.603 14.936 3.401 1.00 1.21 H new ATOM 0 HB3 ASN A 45 -8.349 14.817 3.310 1.00 1.21 H new ATOM 0 HD21 ASN A 45 -7.926 15.563 -0.097 1.00 5.15 H new ATOM 0 HD22 ASN A 45 -8.317 14.353 1.130 1.00 5.15 H new ATOM 740 N ASN A 46 -6.533 15.942 6.349 1.00 71.33 N ATOM 741 CA ASN A 46 -6.357 15.339 7.679 1.00 65.14 C ATOM 742 C ASN A 46 -6.388 13.797 7.611 1.00 13.04 C ATOM 743 O ASN A 46 -6.157 13.122 8.600 1.00 63.30 O ATOM 744 CB ASN A 46 -7.406 15.901 8.695 1.00 14.25 C ATOM 745 CG ASN A 46 -7.267 15.354 10.117 1.00 21.44 C ATOM 746 OD1 ASN A 46 -6.480 16.014 10.928 1.00 52.23 O flip ATOM 747 ND2 ASN A 46 -7.871 14.342 10.475 1.00 35.53 N flip ATOM 0 H ASN A 46 -5.694 16.406 6.001 1.00 71.33 H new ATOM 0 HA ASN A 46 -5.369 15.619 8.044 1.00 65.14 H new ATOM 0 HB2 ASN A 46 -7.317 16.987 8.727 1.00 14.25 H new ATOM 0 HB3 ASN A 46 -8.407 15.674 8.328 1.00 14.25 H new ATOM 0 HD21 ASN A 46 -8.477 13.851 9.818 1.00 35.53 H new ATOM 0 HD22 ASN A 46 -7.765 13.995 11.428 1.00 35.53 H new ATOM 754 N ARG A 47 -6.587 13.243 6.431 1.00 53.14 N ATOM 755 CA ARG A 47 -6.769 11.826 6.335 1.00 25.23 C ATOM 756 C ARG A 47 -5.492 11.117 6.041 1.00 71.10 C ATOM 757 O ARG A 47 -4.572 11.687 5.457 1.00 43.34 O ATOM 758 CB ARG A 47 -7.841 11.468 5.336 1.00 65.54 C ATOM 759 CG ARG A 47 -7.530 11.754 3.900 1.00 40.21 C ATOM 760 CD ARG A 47 -8.722 11.358 3.039 1.00 64.31 C ATOM 761 NE ARG A 47 -8.508 11.530 1.595 1.00 74.42 N ATOM 762 CZ ARG A 47 -9.383 12.128 0.772 1.00 54.44 C ATOM 763 NH1 ARG A 47 -10.417 12.809 1.265 1.00 32.24 N ATOM 764 NH2 ARG A 47 -9.196 12.070 -0.535 1.00 32.44 N ATOM 0 H ARG A 47 -6.625 13.749 5.546 1.00 53.14 H new ATOM 0 HA ARG A 47 -7.107 11.485 7.314 1.00 25.23 H new ATOM 0 HB2 ARG A 47 -8.059 10.404 5.434 1.00 65.54 H new ATOM 0 HB3 ARG A 47 -8.751 12.006 5.603 1.00 65.54 H new ATOM 0 HG2 ARG A 47 -7.307 12.813 3.768 1.00 40.21 H new ATOM 0 HG3 ARG A 47 -6.643 11.201 3.591 1.00 40.21 H new ATOM 0 HD2 ARG A 47 -8.967 10.314 3.236 1.00 64.31 H new ATOM 0 HD3 ARG A 47 -9.586 11.951 3.340 1.00 64.31 H new ATOM 0 HE ARG A 47 -7.641 11.173 1.194 1.00 74.42 H new ATOM 0 HH11 ARG A 47 -10.547 12.878 2.274 1.00 32.24 H new ATOM 0 HH12 ARG A 47 -11.078 13.261 0.633 1.00 32.24 H new ATOM 0 HH21 ARG A 47 -8.390 11.573 -0.913 1.00 32.44 H new ATOM 0 HH22 ARG A 47 -9.858 12.523 -1.165 1.00 32.44 H new ATOM 778 N GLN A 48 -5.419 9.899 6.462 1.00 51.11 N ATOM 779 CA GLN A 48 -4.280 9.113 6.261 1.00 22.23 C ATOM 780 C GLN A 48 -4.530 8.187 5.081 1.00 52.20 C ATOM 781 O GLN A 48 -5.502 7.416 5.071 1.00 41.20 O ATOM 782 CB GLN A 48 -3.999 8.349 7.518 1.00 3.52 C ATOM 783 CG GLN A 48 -2.702 7.640 7.495 1.00 3.54 C ATOM 784 CD GLN A 48 -2.460 6.858 8.758 1.00 14.53 C ATOM 785 OE1 GLN A 48 -3.402 6.404 9.409 1.00 2.21 O ATOM 786 NE2 GLN A 48 -1.221 6.681 9.117 1.00 11.52 N ATOM 0 H GLN A 48 -6.171 9.426 6.963 1.00 51.11 H new ATOM 0 HA GLN A 48 -3.408 9.727 6.033 1.00 22.23 H new ATOM 0 HB2 GLN A 48 -4.014 9.037 8.364 1.00 3.52 H new ATOM 0 HB3 GLN A 48 -4.798 7.625 7.681 1.00 3.52 H new ATOM 0 HG2 GLN A 48 -2.674 6.964 6.640 1.00 3.54 H new ATOM 0 HG3 GLN A 48 -1.897 8.362 7.357 1.00 3.54 H new ATOM 0 HE21 GLN A 48 -0.466 7.072 8.553 1.00 11.52 H new ATOM 0 HE22 GLN A 48 -1.005 6.152 9.962 1.00 11.52 H new ATOM 795 N VAL A 49 -3.675 8.273 4.110 1.00 4.34 N ATOM 796 CA VAL A 49 -3.817 7.566 2.853 1.00 71.15 C ATOM 797 C VAL A 49 -2.519 6.903 2.442 1.00 12.04 C ATOM 798 O VAL A 49 -1.520 6.981 3.140 1.00 72.23 O ATOM 799 CB VAL A 49 -4.242 8.533 1.716 1.00 61.43 C ATOM 800 CG1 VAL A 49 -5.662 9.029 1.924 1.00 52.33 C ATOM 801 CG2 VAL A 49 -3.283 9.726 1.641 1.00 25.52 C ATOM 0 H VAL A 49 -2.834 8.848 4.160 1.00 4.34 H new ATOM 0 HA VAL A 49 -4.585 6.808 3.007 1.00 71.15 H new ATOM 0 HB VAL A 49 -4.201 7.981 0.777 1.00 61.43 H new ATOM 0 HG11 VAL A 49 -5.934 9.705 1.113 1.00 52.33 H new ATOM 0 HG12 VAL A 49 -6.346 8.180 1.934 1.00 52.33 H new ATOM 0 HG13 VAL A 49 -5.727 9.558 2.875 1.00 52.33 H new ATOM 0 HG21 VAL A 49 -3.596 10.394 0.838 1.00 25.52 H new ATOM 0 HG22 VAL A 49 -3.298 10.265 2.588 1.00 25.52 H new ATOM 0 HG23 VAL A 49 -2.273 9.369 1.443 1.00 25.52 H new ATOM 811 N CYS A 50 -2.545 6.257 1.320 1.00 4.31 N ATOM 812 CA CYS A 50 -1.370 5.666 0.785 1.00 53.40 C ATOM 813 C CYS A 50 -1.039 6.273 -0.555 1.00 75.12 C ATOM 814 O CYS A 50 -1.931 6.577 -1.376 1.00 0.20 O ATOM 815 CB CYS A 50 -1.483 4.155 0.724 1.00 44.42 C ATOM 816 SG CYS A 50 -1.661 3.388 2.366 1.00 22.14 S ATOM 0 H CYS A 50 -3.383 6.127 0.753 1.00 4.31 H new ATOM 0 HA CYS A 50 -0.539 5.882 1.457 1.00 53.40 H new ATOM 0 HB2 CYS A 50 -2.341 3.885 0.108 1.00 44.42 H new ATOM 0 HB3 CYS A 50 -0.598 3.749 0.234 1.00 44.42 H new ATOM 821 N ILE A 51 0.217 6.470 -0.757 1.00 51.14 N ATOM 822 CA ILE A 51 0.760 7.086 -1.913 1.00 4.44 C ATOM 823 C ILE A 51 1.183 6.051 -2.940 1.00 12.40 C ATOM 824 O ILE A 51 1.753 5.012 -2.597 1.00 25.31 O ATOM 825 CB ILE A 51 1.998 7.939 -1.525 1.00 33.11 C ATOM 826 CG1 ILE A 51 1.620 9.119 -0.644 1.00 65.43 C ATOM 827 CG2 ILE A 51 2.746 8.401 -2.720 1.00 42.13 C ATOM 828 CD1 ILE A 51 2.792 10.030 -0.314 1.00 73.23 C ATOM 0 H ILE A 51 0.930 6.190 -0.083 1.00 51.14 H new ATOM 0 HA ILE A 51 -0.014 7.719 -2.347 1.00 4.44 H new ATOM 0 HB ILE A 51 2.654 7.287 -0.948 1.00 33.11 H new ATOM 0 HG12 ILE A 51 0.846 9.702 -1.144 1.00 65.43 H new ATOM 0 HG13 ILE A 51 1.188 8.745 0.284 1.00 65.43 H new ATOM 0 HG21 ILE A 51 3.604 8.994 -2.405 1.00 42.13 H new ATOM 0 HG22 ILE A 51 3.091 7.538 -3.290 1.00 42.13 H new ATOM 0 HG23 ILE A 51 2.093 9.011 -3.345 1.00 42.13 H new ATOM 0 HD11 ILE A 51 2.449 10.850 0.317 1.00 73.23 H new ATOM 0 HD12 ILE A 51 3.558 9.461 0.214 1.00 73.23 H new ATOM 0 HD13 ILE A 51 3.211 10.433 -1.236 1.00 73.23 H new ATOM 840 N ASP A 52 0.884 6.346 -4.185 1.00 63.24 N ATOM 841 CA ASP A 52 1.314 5.532 -5.300 1.00 12.11 C ATOM 842 C ASP A 52 2.791 5.820 -5.561 1.00 61.50 C ATOM 843 O ASP A 52 3.173 6.976 -5.764 1.00 73.32 O ATOM 844 CB ASP A 52 0.481 5.882 -6.530 1.00 54.44 C ATOM 845 CG ASP A 52 0.832 5.081 -7.758 1.00 63.04 C ATOM 846 OD1 ASP A 52 1.735 5.477 -8.501 1.00 51.11 O ATOM 847 OD2 ASP A 52 0.157 4.077 -8.030 1.00 1.23 O ATOM 0 H ASP A 52 0.333 7.161 -4.454 1.00 63.24 H new ATOM 0 HA ASP A 52 1.180 4.473 -5.078 1.00 12.11 H new ATOM 0 HB2 ASP A 52 -0.573 5.728 -6.298 1.00 54.44 H new ATOM 0 HB3 ASP A 52 0.607 6.942 -6.752 1.00 54.44 H new ATOM 852 N PRO A 53 3.638 4.789 -5.554 1.00 62.00 N ATOM 853 CA PRO A 53 5.098 4.941 -5.700 1.00 51.10 C ATOM 854 C PRO A 53 5.537 5.431 -7.079 1.00 15.43 C ATOM 855 O PRO A 53 6.730 5.676 -7.306 1.00 71.42 O ATOM 856 CB PRO A 53 5.612 3.519 -5.478 1.00 35.40 C ATOM 857 CG PRO A 53 4.474 2.668 -5.899 1.00 74.14 C ATOM 858 CD PRO A 53 3.264 3.377 -5.389 1.00 70.25 C ATOM 0 HA PRO A 53 5.483 5.690 -5.008 1.00 51.10 H new ATOM 0 HB2 PRO A 53 6.504 3.318 -6.071 1.00 35.40 H new ATOM 0 HB3 PRO A 53 5.877 3.347 -4.435 1.00 35.40 H new ATOM 0 HG2 PRO A 53 4.441 2.558 -6.983 1.00 74.14 H new ATOM 0 HG3 PRO A 53 4.552 1.665 -5.479 1.00 74.14 H new ATOM 0 HD2 PRO A 53 2.372 3.123 -5.961 1.00 70.25 H new ATOM 0 HD3 PRO A 53 3.056 3.130 -4.348 1.00 70.25 H new ATOM 866 N LYS A 54 4.610 5.566 -8.004 1.00 55.22 N ATOM 867 CA LYS A 54 4.984 5.996 -9.325 1.00 40.33 C ATOM 868 C LYS A 54 4.831 7.504 -9.483 1.00 75.21 C ATOM 869 O LYS A 54 5.150 8.049 -10.547 1.00 3.51 O ATOM 870 CB LYS A 54 4.220 5.235 -10.422 1.00 71.41 C ATOM 871 CG LYS A 54 4.268 3.719 -10.280 1.00 14.33 C ATOM 872 CD LYS A 54 5.685 3.203 -10.299 1.00 5.32 C ATOM 873 CE LYS A 54 6.367 3.349 -11.650 1.00 32.23 C ATOM 874 NZ LYS A 54 7.745 2.806 -11.615 1.00 34.13 N ATOM 0 H LYS A 54 3.615 5.388 -7.867 1.00 55.22 H new ATOM 0 HA LYS A 54 6.040 5.755 -9.450 1.00 40.33 H new ATOM 0 HB2 LYS A 54 3.179 5.557 -10.413 1.00 71.41 H new ATOM 0 HB3 LYS A 54 4.631 5.511 -11.393 1.00 71.41 H new ATOM 0 HG2 LYS A 54 3.786 3.425 -9.348 1.00 14.33 H new ATOM 0 HG3 LYS A 54 3.702 3.259 -11.090 1.00 14.33 H new ATOM 0 HD2 LYS A 54 6.267 3.736 -9.548 1.00 5.32 H new ATOM 0 HD3 LYS A 54 5.684 2.151 -10.014 1.00 5.32 H new ATOM 0 HE2 LYS A 54 5.787 2.828 -12.412 1.00 32.23 H new ATOM 0 HE3 LYS A 54 6.395 4.401 -11.935 1.00 32.23 H new ATOM 0 HZ1 LYS A 54 8.186 2.919 -12.550 1.00 34.13 H new ATOM 0 HZ2 LYS A 54 8.303 3.321 -10.904 1.00 34.13 H new ATOM 0 HZ3 LYS A 54 7.714 1.797 -11.366 1.00 34.13 H new ATOM 888 N LEU A 55 4.347 8.182 -8.425 1.00 63.41 N ATOM 889 CA LEU A 55 4.262 9.649 -8.425 1.00 55.41 C ATOM 890 C LEU A 55 5.615 10.270 -8.727 1.00 25.55 C ATOM 891 O LEU A 55 6.630 9.876 -8.160 1.00 11.35 O ATOM 892 CB LEU A 55 3.732 10.171 -7.089 1.00 13.41 C ATOM 893 CG LEU A 55 2.265 9.891 -6.767 1.00 20.40 C ATOM 894 CD1 LEU A 55 1.895 10.520 -5.442 1.00 65.13 C ATOM 895 CD2 LEU A 55 1.363 10.427 -7.860 1.00 0.21 C ATOM 0 H LEU A 55 4.013 7.740 -7.569 1.00 63.41 H new ATOM 0 HA LEU A 55 3.562 9.937 -9.209 1.00 55.41 H new ATOM 0 HB2 LEU A 55 4.341 9.743 -6.293 1.00 13.41 H new ATOM 0 HB3 LEU A 55 3.885 11.250 -7.062 1.00 13.41 H new ATOM 0 HG LEU A 55 2.129 8.811 -6.703 1.00 20.40 H new ATOM 0 HD11 LEU A 55 0.847 10.315 -5.222 1.00 65.13 H new ATOM 0 HD12 LEU A 55 2.520 10.102 -4.653 1.00 65.13 H new ATOM 0 HD13 LEU A 55 2.050 11.598 -5.495 1.00 65.13 H new ATOM 0 HD21 LEU A 55 0.323 10.216 -7.610 1.00 0.21 H new ATOM 0 HD22 LEU A 55 1.503 11.504 -7.952 1.00 0.21 H new ATOM 0 HD23 LEU A 55 1.613 9.947 -8.806 1.00 0.21 H new ATOM 907 N LYS A 56 5.621 11.236 -9.614 1.00 44.01 N ATOM 908 CA LYS A 56 6.840 11.880 -10.069 1.00 2.41 C ATOM 909 C LYS A 56 7.566 12.590 -8.926 1.00 34.44 C ATOM 910 O LYS A 56 8.790 12.526 -8.827 1.00 25.15 O ATOM 911 CB LYS A 56 6.530 12.846 -11.212 1.00 20.44 C ATOM 912 CG LYS A 56 7.744 13.533 -11.803 1.00 72.32 C ATOM 913 CD LYS A 56 7.345 14.435 -12.946 1.00 2.41 C ATOM 914 CE LYS A 56 8.546 15.141 -13.541 1.00 42.00 C ATOM 915 NZ LYS A 56 8.153 16.017 -14.653 1.00 2.11 N ATOM 0 H LYS A 56 4.774 11.604 -10.047 1.00 44.01 H new ATOM 0 HA LYS A 56 7.513 11.107 -10.440 1.00 2.41 H new ATOM 0 HB2 LYS A 56 6.017 12.299 -12.003 1.00 20.44 H new ATOM 0 HB3 LYS A 56 5.838 13.607 -10.850 1.00 20.44 H new ATOM 0 HG2 LYS A 56 8.249 14.116 -11.033 1.00 72.32 H new ATOM 0 HG3 LYS A 56 8.455 12.786 -12.155 1.00 72.32 H new ATOM 0 HD2 LYS A 56 6.848 13.848 -13.718 1.00 2.41 H new ATOM 0 HD3 LYS A 56 6.625 15.174 -12.594 1.00 2.41 H new ATOM 0 HE2 LYS A 56 9.044 15.729 -12.770 1.00 42.00 H new ATOM 0 HE3 LYS A 56 9.267 14.403 -13.894 1.00 42.00 H new ATOM 0 HZ1 LYS A 56 8.996 16.487 -15.040 1.00 2.11 H new ATOM 0 HZ2 LYS A 56 7.700 15.450 -15.398 1.00 2.11 H new ATOM 0 HZ3 LYS A 56 7.484 16.735 -14.309 1.00 2.11 H new ATOM 929 N TRP A 57 6.815 13.231 -8.034 1.00 23.41 N ATOM 930 CA TRP A 57 7.447 13.916 -6.918 1.00 1.32 C ATOM 931 C TRP A 57 7.971 12.892 -5.911 1.00 24.10 C ATOM 932 O TRP A 57 8.868 13.179 -5.113 1.00 43.55 O ATOM 933 CB TRP A 57 6.506 14.932 -6.242 1.00 12.33 C ATOM 934 CG TRP A 57 5.351 14.354 -5.480 1.00 71.55 C ATOM 935 CD1 TRP A 57 4.096 14.065 -5.937 1.00 13.32 C ATOM 936 CD2 TRP A 57 5.352 14.009 -4.095 1.00 31.51 C ATOM 937 NE1 TRP A 57 3.334 13.590 -4.893 1.00 21.34 N ATOM 938 CE2 TRP A 57 4.080 13.541 -3.777 1.00 31.03 C ATOM 939 CE3 TRP A 57 6.314 14.060 -3.096 1.00 22.35 C ATOM 940 CZ2 TRP A 57 3.736 13.124 -2.515 1.00 2.41 C ATOM 941 CZ3 TRP A 57 5.980 13.642 -1.840 1.00 2.01 C ATOM 942 CH2 TRP A 57 4.693 13.178 -1.558 1.00 43.14 C ATOM 0 H TRP A 57 5.797 13.289 -8.061 1.00 23.41 H new ATOM 0 HA TRP A 57 8.285 14.491 -7.312 1.00 1.32 H new ATOM 0 HB2 TRP A 57 7.095 15.545 -5.560 1.00 12.33 H new ATOM 0 HB3 TRP A 57 6.112 15.598 -7.009 1.00 12.33 H new ATOM 0 HD1 TRP A 57 3.756 14.189 -6.955 1.00 13.32 H new ATOM 0 HE1 TRP A 57 2.353 13.317 -4.957 1.00 21.34 H new ATOM 0 HE3 TRP A 57 7.309 14.424 -3.308 1.00 22.35 H new ATOM 0 HZ2 TRP A 57 2.741 12.767 -2.294 1.00 2.41 H new ATOM 0 HZ3 TRP A 57 6.720 13.670 -1.054 1.00 2.01 H new ATOM 0 HH2 TRP A 57 4.456 12.855 -0.555 1.00 43.14 H new ATOM 953 N ILE A 58 7.405 11.700 -5.973 1.00 13.05 N ATOM 954 CA ILE A 58 7.811 10.591 -5.157 1.00 14.34 C ATOM 955 C ILE A 58 9.127 10.039 -5.662 1.00 14.32 C ATOM 956 O ILE A 58 9.969 9.635 -4.885 1.00 51.30 O ATOM 957 CB ILE A 58 6.705 9.499 -5.109 1.00 62.51 C ATOM 958 CG1 ILE A 58 5.550 9.938 -4.217 1.00 72.30 C ATOM 959 CG2 ILE A 58 7.221 8.133 -4.703 1.00 11.25 C ATOM 960 CD1 ILE A 58 5.936 10.114 -2.763 1.00 32.44 C ATOM 0 H ILE A 58 6.637 11.481 -6.607 1.00 13.05 H new ATOM 0 HA ILE A 58 7.958 10.937 -4.134 1.00 14.34 H new ATOM 0 HB ILE A 58 6.340 9.388 -6.130 1.00 62.51 H new ATOM 0 HG12 ILE A 58 5.149 10.879 -4.594 1.00 72.30 H new ATOM 0 HG13 ILE A 58 4.750 9.201 -4.285 1.00 72.30 H new ATOM 0 HG21 ILE A 58 6.396 7.421 -4.691 1.00 11.25 H new ATOM 0 HG22 ILE A 58 7.975 7.802 -5.417 1.00 11.25 H new ATOM 0 HG23 ILE A 58 7.664 8.192 -3.709 1.00 11.25 H new ATOM 0 HD11 ILE A 58 5.063 10.427 -2.190 1.00 32.44 H new ATOM 0 HD12 ILE A 58 6.309 9.169 -2.369 1.00 32.44 H new ATOM 0 HD13 ILE A 58 6.714 10.873 -2.682 1.00 32.44 H new ATOM 972 N GLN A 59 9.310 10.069 -6.967 1.00 43.44 N ATOM 973 CA GLN A 59 10.558 9.639 -7.573 1.00 64.12 C ATOM 974 C GLN A 59 11.690 10.534 -7.073 1.00 52.41 C ATOM 975 O GLN A 59 12.787 10.052 -6.755 1.00 51.01 O ATOM 976 CB GLN A 59 10.449 9.674 -9.089 1.00 62.11 C ATOM 977 CG GLN A 59 9.326 8.793 -9.629 1.00 54.34 C ATOM 978 CD GLN A 59 9.198 8.850 -11.132 1.00 2.40 C ATOM 979 OE1 GLN A 59 10.177 9.050 -11.846 1.00 51.45 O ATOM 980 NE2 GLN A 59 7.992 8.688 -11.624 1.00 54.32 N ATOM 0 H GLN A 59 8.607 10.388 -7.633 1.00 43.44 H new ATOM 0 HA GLN A 59 10.774 8.610 -7.286 1.00 64.12 H new ATOM 0 HB2 GLN A 59 10.283 10.702 -9.412 1.00 62.11 H new ATOM 0 HB3 GLN A 59 11.396 9.352 -9.523 1.00 62.11 H new ATOM 0 HG2 GLN A 59 9.503 7.762 -9.324 1.00 54.34 H new ATOM 0 HG3 GLN A 59 8.382 9.101 -9.178 1.00 54.34 H new ATOM 0 HE21 GLN A 59 7.204 8.524 -10.998 1.00 54.32 H new ATOM 0 HE22 GLN A 59 7.843 8.726 -12.632 1.00 54.32 H new ATOM 989 N GLU A 60 11.399 11.839 -6.979 1.00 20.34 N ATOM 990 CA GLU A 60 12.310 12.801 -6.366 1.00 71.13 C ATOM 991 C GLU A 60 12.512 12.456 -4.899 1.00 63.45 C ATOM 992 O GLU A 60 13.629 12.390 -4.414 1.00 41.24 O ATOM 993 CB GLU A 60 11.742 14.217 -6.460 1.00 64.30 C ATOM 994 CG GLU A 60 11.725 14.808 -7.848 1.00 43.51 C ATOM 995 CD GLU A 60 13.116 15.002 -8.382 1.00 32.21 C ATOM 996 OE1 GLU A 60 13.868 15.826 -7.809 1.00 31.31 O ATOM 997 OE2 GLU A 60 13.476 14.365 -9.381 1.00 64.13 O ATOM 0 H GLU A 60 10.531 12.250 -7.324 1.00 20.34 H new ATOM 0 HA GLU A 60 13.260 12.756 -6.898 1.00 71.13 H new ATOM 0 HB2 GLU A 60 10.723 14.210 -6.072 1.00 64.30 H new ATOM 0 HB3 GLU A 60 12.326 14.870 -5.811 1.00 64.30 H new ATOM 0 HG2 GLU A 60 11.166 14.153 -8.516 1.00 43.51 H new ATOM 0 HG3 GLU A 60 11.204 15.765 -7.830 1.00 43.51 H new ATOM 1004 N TYR A 61 11.405 12.211 -4.220 1.00 1.42 N ATOM 1005 CA TYR A 61 11.379 11.867 -2.800 1.00 52.11 C ATOM 1006 C TYR A 61 12.267 10.667 -2.495 1.00 24.12 C ATOM 1007 O TYR A 61 12.969 10.654 -1.501 1.00 33.10 O ATOM 1008 CB TYR A 61 9.921 11.605 -2.365 1.00 23.41 C ATOM 1009 CG TYR A 61 9.744 11.032 -0.977 1.00 62.35 C ATOM 1010 CD1 TYR A 61 9.861 11.823 0.157 1.00 14.15 C ATOM 1011 CD2 TYR A 61 9.459 9.680 -0.811 1.00 65.00 C ATOM 1012 CE1 TYR A 61 9.701 11.287 1.416 1.00 73.34 C ATOM 1013 CE2 TYR A 61 9.298 9.134 0.438 1.00 3.34 C ATOM 1014 CZ TYR A 61 9.421 9.944 1.555 1.00 45.22 C ATOM 1015 OH TYR A 61 9.268 9.410 2.808 1.00 44.14 O ATOM 0 H TYR A 61 10.478 12.245 -4.644 1.00 1.42 H new ATOM 0 HA TYR A 61 11.779 12.706 -2.231 1.00 52.11 H new ATOM 0 HB2 TYR A 61 9.369 12.543 -2.424 1.00 23.41 H new ATOM 0 HB3 TYR A 61 9.465 10.922 -3.081 1.00 23.41 H new ATOM 0 HD1 TYR A 61 10.081 12.875 0.051 1.00 14.15 H new ATOM 0 HD2 TYR A 61 9.363 9.048 -1.682 1.00 65.00 H new ATOM 0 HE1 TYR A 61 9.794 11.915 2.289 1.00 73.34 H new ATOM 0 HE2 TYR A 61 9.077 8.083 0.549 1.00 3.34 H new ATOM 0 HH TYR A 61 8.645 8.655 2.768 1.00 44.14 H new ATOM 1025 N LEU A 62 12.253 9.688 -3.366 1.00 34.41 N ATOM 1026 CA LEU A 62 13.048 8.493 -3.182 1.00 34.42 C ATOM 1027 C LEU A 62 14.523 8.806 -3.250 1.00 54.21 C ATOM 1028 O LEU A 62 15.312 8.337 -2.418 1.00 25.54 O ATOM 1029 CB LEU A 62 12.678 7.437 -4.213 1.00 14.03 C ATOM 1030 CG LEU A 62 11.225 6.992 -4.192 1.00 61.14 C ATOM 1031 CD1 LEU A 62 10.963 5.956 -5.255 1.00 61.53 C ATOM 1032 CD2 LEU A 62 10.845 6.478 -2.817 1.00 54.24 C ATOM 0 H LEU A 62 11.694 9.694 -4.219 1.00 34.41 H new ATOM 0 HA LEU A 62 12.832 8.097 -2.190 1.00 34.42 H new ATOM 0 HB2 LEU A 62 12.908 7.825 -5.205 1.00 14.03 H new ATOM 0 HB3 LEU A 62 13.311 6.563 -4.058 1.00 14.03 H new ATOM 0 HG LEU A 62 10.599 7.856 -4.413 1.00 61.14 H new ATOM 0 HD11 LEU A 62 9.916 5.654 -5.219 1.00 61.53 H new ATOM 0 HD12 LEU A 62 11.186 6.377 -6.236 1.00 61.53 H new ATOM 0 HD13 LEU A 62 11.597 5.087 -5.080 1.00 61.53 H new ATOM 0 HD21 LEU A 62 9.801 6.164 -2.822 1.00 54.24 H new ATOM 0 HD22 LEU A 62 11.478 5.629 -2.558 1.00 54.24 H new ATOM 0 HD23 LEU A 62 10.982 7.271 -2.082 1.00 54.24 H new ATOM 1044 N GLU A 63 14.892 9.605 -4.218 1.00 41.13 N ATOM 1045 CA GLU A 63 16.279 9.994 -4.400 1.00 42.44 C ATOM 1046 C GLU A 63 16.741 10.912 -3.271 1.00 13.21 C ATOM 1047 O GLU A 63 17.889 10.866 -2.853 1.00 1.31 O ATOM 1048 CB GLU A 63 16.485 10.654 -5.756 1.00 71.25 C ATOM 1049 CG GLU A 63 16.047 9.784 -6.912 1.00 64.23 C ATOM 1050 CD GLU A 63 16.362 10.380 -8.253 1.00 64.23 C ATOM 1051 OE1 GLU A 63 15.584 11.203 -8.747 1.00 50.40 O ATOM 1052 OE2 GLU A 63 17.409 10.015 -8.842 1.00 10.23 O ATOM 0 H GLU A 63 14.249 10.005 -4.901 1.00 41.13 H new ATOM 0 HA GLU A 63 16.888 9.091 -4.369 1.00 42.44 H new ATOM 0 HB2 GLU A 63 15.931 11.592 -5.785 1.00 71.25 H new ATOM 0 HB3 GLU A 63 17.539 10.903 -5.876 1.00 71.25 H new ATOM 0 HG2 GLU A 63 16.533 8.811 -6.831 1.00 64.23 H new ATOM 0 HG3 GLU A 63 14.973 9.611 -6.842 1.00 64.23 H new ATOM 1059 N LYS A 64 15.846 11.728 -2.771 1.00 22.41 N ATOM 1060 CA LYS A 64 16.178 12.607 -1.670 1.00 73.24 C ATOM 1061 C LYS A 64 16.183 11.901 -0.308 1.00 62.44 C ATOM 1062 O LYS A 64 17.166 11.989 0.425 1.00 61.53 O ATOM 1063 CB LYS A 64 15.317 13.887 -1.633 1.00 13.33 C ATOM 1064 CG LYS A 64 15.732 15.006 -2.602 1.00 31.51 C ATOM 1065 CD LYS A 64 15.643 14.628 -4.068 1.00 61.41 C ATOM 1066 CE LYS A 64 16.107 15.778 -4.940 1.00 31.40 C ATOM 1067 NZ LYS A 64 16.049 15.461 -6.377 1.00 63.14 N ATOM 0 H LYS A 64 14.885 11.804 -3.105 1.00 22.41 H new ATOM 0 HA LYS A 64 17.204 12.918 -1.868 1.00 73.24 H new ATOM 0 HB2 LYS A 64 14.284 13.613 -1.847 1.00 13.33 H new ATOM 0 HB3 LYS A 64 15.337 14.286 -0.619 1.00 13.33 H new ATOM 0 HG2 LYS A 64 15.101 15.877 -2.425 1.00 31.51 H new ATOM 0 HG3 LYS A 64 16.756 15.304 -2.377 1.00 31.51 H new ATOM 0 HD2 LYS A 64 16.255 13.747 -4.261 1.00 61.41 H new ATOM 0 HD3 LYS A 64 14.616 14.364 -4.320 1.00 61.41 H new ATOM 0 HE2 LYS A 64 15.488 16.653 -4.740 1.00 31.40 H new ATOM 0 HE3 LYS A 64 17.130 16.043 -4.671 1.00 31.40 H new ATOM 0 HZ1 LYS A 64 16.842 15.923 -6.867 1.00 63.14 H new ATOM 0 HZ2 LYS A 64 16.114 14.431 -6.508 1.00 63.14 H new ATOM 0 HZ3 LYS A 64 15.150 15.804 -6.772 1.00 63.14 H new ATOM 1081 N ALA A 65 15.124 11.177 0.010 1.00 33.12 N ATOM 1082 CA ALA A 65 14.992 10.567 1.326 1.00 33.13 C ATOM 1083 C ALA A 65 15.894 9.346 1.515 1.00 73.20 C ATOM 1084 O ALA A 65 16.613 9.251 2.509 1.00 44.25 O ATOM 1085 CB ALA A 65 13.541 10.217 1.621 1.00 70.15 C ATOM 0 H ALA A 65 14.344 10.996 -0.622 1.00 33.12 H new ATOM 0 HA ALA A 65 15.327 11.315 2.045 1.00 33.13 H new ATOM 0 HB1 ALA A 65 13.470 9.763 2.609 1.00 70.15 H new ATOM 0 HB2 ALA A 65 12.935 11.123 1.593 1.00 70.15 H new ATOM 0 HB3 ALA A 65 13.177 9.514 0.872 1.00 70.15 H new ATOM 1091 N LEU A 66 15.875 8.427 0.574 1.00 2.42 N ATOM 1092 CA LEU A 66 16.633 7.197 0.726 1.00 35.44 C ATOM 1093 C LEU A 66 18.121 7.368 0.505 1.00 43.23 C ATOM 1094 O LEU A 66 18.925 6.745 1.197 1.00 14.30 O ATOM 1095 CB LEU A 66 16.081 6.060 -0.128 1.00 43.33 C ATOM 1096 CG LEU A 66 14.694 5.521 0.256 1.00 52.14 C ATOM 1097 CD1 LEU A 66 14.622 5.112 1.724 1.00 30.45 C ATOM 1098 CD2 LEU A 66 13.566 6.459 -0.128 1.00 33.12 C ATOM 0 H LEU A 66 15.350 8.503 -0.297 1.00 2.42 H new ATOM 0 HA LEU A 66 16.505 6.920 1.773 1.00 35.44 H new ATOM 0 HB2 LEU A 66 16.040 6.400 -1.163 1.00 43.33 H new ATOM 0 HB3 LEU A 66 16.790 5.233 -0.093 1.00 43.33 H new ATOM 0 HG LEU A 66 14.550 4.617 -0.336 1.00 52.14 H new ATOM 0 HD11 LEU A 66 13.623 4.738 1.949 1.00 30.45 H new ATOM 0 HD12 LEU A 66 15.355 4.330 1.920 1.00 30.45 H new ATOM 0 HD13 LEU A 66 14.836 5.976 2.353 1.00 30.45 H new ATOM 0 HD21 LEU A 66 12.613 6.022 0.169 1.00 33.12 H new ATOM 0 HD22 LEU A 66 13.700 7.416 0.377 1.00 33.12 H new ATOM 0 HD23 LEU A 66 13.573 6.614 -1.207 1.00 33.12 H new ATOM 1110 N ASN A 67 18.501 8.227 -0.424 1.00 35.23 N ATOM 1111 CA ASN A 67 19.932 8.430 -0.736 1.00 21.34 C ATOM 1112 C ASN A 67 20.617 9.337 0.266 1.00 11.42 C ATOM 1113 O ASN A 67 21.818 9.597 0.162 1.00 74.44 O ATOM 1114 CB ASN A 67 20.150 8.962 -2.165 1.00 14.12 C ATOM 1115 CG ASN A 67 19.795 7.968 -3.260 1.00 33.30 C ATOM 1116 OD1 ASN A 67 18.907 7.119 -3.099 1.00 14.43 O ATOM 1117 ND2 ASN A 67 20.483 8.057 -4.371 1.00 51.03 N ATOM 0 H ASN A 67 17.860 8.795 -0.977 1.00 35.23 H new ATOM 0 HA ASN A 67 20.390 7.443 -0.668 1.00 21.34 H new ATOM 0 HB2 ASN A 67 19.553 9.864 -2.300 1.00 14.12 H new ATOM 0 HB3 ASN A 67 21.195 9.252 -2.278 1.00 14.12 H new ATOM 0 HD21 ASN A 67 20.295 7.414 -5.140 1.00 51.03 H new ATOM 0 HD22 ASN A 67 21.207 8.769 -4.467 1.00 51.03 H new ATOM 1124 N LYS A 68 19.877 9.820 1.224 1.00 21.45 N ATOM 1125 CA LYS A 68 20.440 10.651 2.246 1.00 31.21 C ATOM 1126 C LYS A 68 20.536 9.846 3.532 1.00 10.34 C ATOM 1127 O LYS A 68 21.547 9.150 3.723 1.00 38.21 O ATOM 1128 CB LYS A 68 19.592 11.905 2.452 1.00 70.12 C ATOM 1129 CG LYS A 68 20.161 12.871 3.475 1.00 70.22 C ATOM 1130 CD LYS A 68 19.276 14.091 3.663 1.00 21.51 C ATOM 1131 CE LYS A 68 17.895 13.718 4.182 1.00 1.52 C ATOM 1132 NZ LYS A 68 17.073 14.909 4.460 1.00 11.30 N ATOM 1133 OXT LYS A 68 19.598 9.890 4.354 1.00 38.21 O ATOM 0 H LYS A 68 18.876 9.650 1.317 1.00 21.45 H new ATOM 0 HA LYS A 68 21.436 10.976 1.945 1.00 31.21 H new ATOM 0 HB2 LYS A 68 19.487 12.422 1.498 1.00 70.12 H new ATOM 0 HB3 LYS A 68 18.591 11.608 2.765 1.00 70.12 H new ATOM 0 HG2 LYS A 68 20.279 12.359 4.430 1.00 70.22 H new ATOM 0 HG3 LYS A 68 21.154 13.190 3.159 1.00 70.22 H new ATOM 0 HD2 LYS A 68 19.752 14.780 4.361 1.00 21.51 H new ATOM 0 HD3 LYS A 68 19.177 14.617 2.713 1.00 21.51 H new ATOM 0 HE2 LYS A 68 17.389 13.090 3.449 1.00 1.52 H new ATOM 0 HE3 LYS A 68 17.997 13.126 5.092 1.00 1.52 H new ATOM 0 HZ1 LYS A 68 16.140 14.613 4.812 1.00 11.30 H new ATOM 0 HZ2 LYS A 68 17.543 15.496 5.179 1.00 11.30 H new ATOM 0 HZ3 LYS A 68 16.954 15.461 3.586 1.00 11.30 H new