USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 645 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 16 THR OG1 : rot 180:sc= 0.685 USER MOD Set 1.2: A 70 LYS NZ :NH3+ -172:sc= 1.97 (180deg=1.15) USER MOD Set 2.1: A 23 HIS : no HD1:sc= -2.51! C(o=-1.3!,f=-5.4!) USER MOD Set 2.2: A 64 GLN : amide:sc= 1.23 K(o=-1.3,f=-4) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.0544 X(o=-0.054,f=0) USER MOD Single : A 27 SER OG : rot 22:sc= 1.26 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0.73 K(o=0.73,f=-0.55) USER MOD Single : A 38 LYS NZ :NH3+ 167:sc= -0.0104 (180deg=-0.144) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0.234 K(o=0.23,f=-0.32) USER MOD Single : A 58 MET CE :methyl 173:sc= -0.124 (180deg=-0.283) USER MOD Single : A 65 HIS : no HD1:sc= 0.0304 K(o=0.03,f=-5.9!) USER MOD Single : A 67 THR OG1 : rot -80:sc= 1.25 USER MOD Single : A 72 LYS NZ :NH3+ -117:sc= 0.0136 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 171:sc= 0.437 (180deg=0.412) USER MOD Single : A 75 ASN :FLIP amide:sc= -0.489 F(o=-2.4,f=-0.49) USER MOD Single : A 79 THR OG1 : rot 170:sc= -0.233 USER MOD ----------------------------------------------------------------- ATOM 22 N ARG A 3 -12.336 7.167 -0.316 1.00 20.13 N ATOM 23 CA ARG A 3 -11.149 6.326 -0.386 1.00 33.10 C ATOM 24 C ARG A 3 -10.412 6.422 0.931 1.00 14.20 C ATOM 25 O ARG A 3 -10.678 7.318 1.737 1.00 42.23 O ATOM 26 CB ARG A 3 -10.236 6.665 -1.572 1.00 12.13 C ATOM 27 CG ARG A 3 -9.497 7.998 -1.469 1.00 2.54 C ATOM 28 CD ARG A 3 -8.294 7.951 -2.407 1.00 71.20 C ATOM 29 NE ARG A 3 -7.698 9.278 -2.578 1.00 60.21 N ATOM 30 CZ ARG A 3 -8.161 10.234 -3.387 1.00 54.51 C ATOM 31 NH1 ARG A 3 -9.280 10.054 -4.080 1.00 41.03 N ATOM 32 NH2 ARG A 3 -7.481 11.366 -3.489 1.00 65.32 N ATOM 0 HA ARG A 3 -11.468 5.298 -0.560 1.00 33.10 H new ATOM 0 HB2 ARG A 3 -9.500 5.868 -1.682 1.00 12.13 H new ATOM 0 HB3 ARG A 3 -10.837 6.671 -2.481 1.00 12.13 H new ATOM 0 HG2 ARG A 3 -10.158 8.821 -1.740 1.00 2.54 H new ATOM 0 HG3 ARG A 3 -9.173 8.174 -0.443 1.00 2.54 H new ATOM 0 HD2 ARG A 3 -7.547 7.264 -2.010 1.00 71.20 H new ATOM 0 HD3 ARG A 3 -8.602 7.561 -3.377 1.00 71.20 H new ATOM 0 HE ARG A 3 -6.861 9.489 -2.035 1.00 60.21 H new ATOM 0 HH11 ARG A 3 -9.796 9.178 -3.997 1.00 41.03 H new ATOM 0 HH12 ARG A 3 -9.623 10.792 -4.695 1.00 41.03 H new ATOM 0 HH21 ARG A 3 -6.621 11.494 -2.955 1.00 65.32 H new ATOM 0 HH22 ARG A 3 -7.817 12.109 -4.101 1.00 65.32 H new ATOM 46 N PHE A 4 -9.461 5.530 1.121 1.00 33.21 N ATOM 47 CA PHE A 4 -8.613 5.453 2.293 1.00 60.41 C ATOM 48 C PHE A 4 -7.181 5.352 1.773 1.00 33.43 C ATOM 49 O PHE A 4 -6.972 5.209 0.558 1.00 63.02 O ATOM 50 CB PHE A 4 -9.060 4.291 3.178 1.00 34.24 C ATOM 51 CG PHE A 4 -10.554 4.255 3.461 1.00 53.53 C ATOM 52 CD1 PHE A 4 -11.164 5.288 4.198 1.00 3.01 C ATOM 53 CD2 PHE A 4 -11.348 3.209 2.953 1.00 44.33 C ATOM 54 CE1 PHE A 4 -12.553 5.274 4.411 1.00 40.41 C ATOM 55 CE2 PHE A 4 -12.729 3.176 3.212 1.00 31.23 C ATOM 56 CZ PHE A 4 -13.336 4.224 3.916 1.00 23.13 C ATOM 0 H PHE A 4 -9.249 4.808 0.433 1.00 33.21 H new ATOM 0 HA PHE A 4 -8.681 6.329 2.938 1.00 60.41 H new ATOM 0 HB2 PHE A 4 -8.770 3.355 2.701 1.00 34.24 H new ATOM 0 HB3 PHE A 4 -8.524 4.345 4.126 1.00 34.24 H new ATOM 0 HD1 PHE A 4 -10.564 6.091 4.600 1.00 3.01 H new ATOM 0 HD2 PHE A 4 -10.894 2.428 2.361 1.00 44.33 H new ATOM 0 HE1 PHE A 4 -13.020 6.078 4.960 1.00 40.41 H new ATOM 0 HE2 PHE A 4 -13.323 2.342 2.868 1.00 31.23 H new ATOM 0 HZ PHE A 4 -14.404 4.222 4.076 1.00 23.13 H new ATOM 66 N ILE A 5 -6.207 5.567 2.655 1.00 44.13 N ATOM 67 CA ILE A 5 -4.793 5.542 2.313 1.00 64.24 C ATOM 68 C ILE A 5 -4.056 4.653 3.311 1.00 72.22 C ATOM 69 O ILE A 5 -4.393 4.614 4.495 1.00 44.12 O ATOM 70 CB ILE A 5 -4.258 6.995 2.274 1.00 2.21 C ATOM 71 CG1 ILE A 5 -4.898 7.808 1.122 1.00 62.21 C ATOM 72 CG2 ILE A 5 -2.727 7.053 2.096 1.00 61.05 C ATOM 73 CD1 ILE A 5 -4.996 9.301 1.431 1.00 45.21 C ATOM 0 H ILE A 5 -6.384 5.766 3.640 1.00 44.13 H new ATOM 0 HA ILE A 5 -4.629 5.115 1.324 1.00 64.24 H new ATOM 0 HB ILE A 5 -4.528 7.428 3.237 1.00 2.21 H new ATOM 0 HG12 ILE A 5 -4.310 7.668 0.215 1.00 62.21 H new ATOM 0 HG13 ILE A 5 -5.895 7.418 0.919 1.00 62.21 H new ATOM 0 HG21 ILE A 5 -2.402 8.093 2.075 1.00 61.05 H new ATOM 0 HG22 ILE A 5 -2.244 6.539 2.927 1.00 61.05 H new ATOM 0 HG23 ILE A 5 -2.451 6.568 1.160 1.00 61.05 H new ATOM 0 HD11 ILE A 5 -5.452 9.818 0.587 1.00 45.21 H new ATOM 0 HD12 ILE A 5 -5.608 9.449 2.321 1.00 45.21 H new ATOM 0 HD13 ILE A 5 -3.998 9.703 1.606 1.00 45.21 H new ATOM 85 N VAL A 6 -3.021 3.968 2.843 1.00 3.02 N ATOM 86 CA VAL A 6 -2.193 3.076 3.634 1.00 24.04 C ATOM 87 C VAL A 6 -0.801 3.706 3.715 1.00 65.43 C ATOM 88 O VAL A 6 -0.280 4.202 2.710 1.00 40.22 O ATOM 89 CB VAL A 6 -2.205 1.677 2.988 1.00 24.40 C ATOM 90 CG1 VAL A 6 -1.379 0.681 3.801 1.00 63.13 C ATOM 91 CG2 VAL A 6 -3.626 1.106 2.880 1.00 34.42 C ATOM 0 H VAL A 6 -2.727 4.022 1.868 1.00 3.02 H new ATOM 0 HA VAL A 6 -2.563 2.944 4.651 1.00 24.04 H new ATOM 0 HB VAL A 6 -1.779 1.808 1.993 1.00 24.40 H new ATOM 0 HG11 VAL A 6 -1.408 -0.296 3.318 1.00 63.13 H new ATOM 0 HG12 VAL A 6 -0.347 1.026 3.859 1.00 63.13 H new ATOM 0 HG13 VAL A 6 -1.792 0.601 4.807 1.00 63.13 H new ATOM 0 HG21 VAL A 6 -3.587 0.119 2.419 1.00 34.42 H new ATOM 0 HG22 VAL A 6 -4.062 1.025 3.876 1.00 34.42 H new ATOM 0 HG23 VAL A 6 -4.239 1.768 2.268 1.00 34.42 H new ATOM 101 N PHE A 7 -0.249 3.768 4.926 1.00 2.11 N ATOM 102 CA PHE A 7 1.063 4.303 5.248 1.00 31.04 C ATOM 103 C PHE A 7 2.016 3.129 5.135 1.00 64.43 C ATOM 104 O PHE A 7 1.907 2.179 5.909 1.00 22.11 O ATOM 105 CB PHE A 7 1.089 4.857 6.692 1.00 65.21 C ATOM 106 CG PHE A 7 2.448 5.284 7.232 1.00 53.35 C ATOM 107 CD1 PHE A 7 3.348 4.341 7.765 1.00 74.25 C ATOM 108 CD2 PHE A 7 2.793 6.647 7.273 1.00 71.34 C ATOM 109 CE1 PHE A 7 4.590 4.737 8.281 1.00 45.11 C ATOM 110 CE2 PHE A 7 4.027 7.049 7.805 1.00 51.40 C ATOM 111 CZ PHE A 7 4.937 6.092 8.274 1.00 24.42 C ATOM 0 H PHE A 7 -0.738 3.425 5.753 1.00 2.11 H new ATOM 0 HA PHE A 7 1.332 5.123 4.582 1.00 31.04 H new ATOM 0 HB2 PHE A 7 0.418 5.715 6.740 1.00 65.21 H new ATOM 0 HB3 PHE A 7 0.682 4.095 7.357 1.00 65.21 H new ATOM 0 HD1 PHE A 7 3.077 3.296 7.776 1.00 74.25 H new ATOM 0 HD2 PHE A 7 2.105 7.387 6.893 1.00 71.34 H new ATOM 0 HE1 PHE A 7 5.273 4.002 8.681 1.00 45.11 H new ATOM 0 HE2 PHE A 7 4.276 8.099 7.853 1.00 51.40 H new ATOM 0 HZ PHE A 7 5.908 6.401 8.631 1.00 24.42 H new ATOM 121 N VAL A 8 2.950 3.168 4.196 1.00 54.13 N ATOM 122 CA VAL A 8 3.930 2.109 4.020 1.00 21.33 C ATOM 123 C VAL A 8 5.285 2.794 4.103 1.00 63.41 C ATOM 124 O VAL A 8 5.459 3.824 3.445 1.00 35.24 O ATOM 125 CB VAL A 8 3.713 1.345 2.703 1.00 62.02 C ATOM 126 CG1 VAL A 8 4.475 0.017 2.741 1.00 55.32 C ATOM 127 CG2 VAL A 8 2.233 1.032 2.429 1.00 42.33 C ATOM 0 H VAL A 8 3.049 3.937 3.534 1.00 54.13 H new ATOM 0 HA VAL A 8 3.845 1.340 4.787 1.00 21.33 H new ATOM 0 HB VAL A 8 4.080 1.994 1.908 1.00 62.02 H new ATOM 0 HG11 VAL A 8 4.317 -0.520 1.805 1.00 55.32 H new ATOM 0 HG12 VAL A 8 5.539 0.212 2.873 1.00 55.32 H new ATOM 0 HG13 VAL A 8 4.111 -0.588 3.572 1.00 55.32 H new ATOM 0 HG21 VAL A 8 2.144 0.492 1.486 1.00 42.33 H new ATOM 0 HG22 VAL A 8 1.835 0.419 3.237 1.00 42.33 H new ATOM 0 HG23 VAL A 8 1.669 1.963 2.369 1.00 42.33 H new ATOM 137 N GLY A 9 6.213 2.309 4.938 1.00 41.21 N ATOM 138 CA GLY A 9 7.542 2.899 5.079 1.00 2.14 C ATOM 139 C GLY A 9 8.620 1.829 5.218 1.00 71.54 C ATOM 140 O GLY A 9 8.318 0.632 5.197 1.00 50.23 O ATOM 0 H GLY A 9 6.059 1.495 5.534 1.00 41.21 H new ATOM 0 HA2 GLY A 9 7.758 3.523 4.212 1.00 2.14 H new ATOM 0 HA3 GLY A 9 7.561 3.551 5.953 1.00 2.14 H new ATOM 144 N SER A 10 9.871 2.277 5.354 1.00 2.12 N ATOM 145 CA SER A 10 11.075 1.457 5.476 1.00 63.24 C ATOM 146 C SER A 10 11.427 0.783 4.132 1.00 24.34 C ATOM 147 O SER A 10 12.158 -0.209 4.087 1.00 73.31 O ATOM 148 CB SER A 10 10.910 0.442 6.614 1.00 25.44 C ATOM 149 OG SER A 10 12.006 0.489 7.500 1.00 55.00 O ATOM 0 H SER A 10 10.080 3.275 5.383 1.00 2.12 H new ATOM 0 HA SER A 10 11.917 2.101 5.730 1.00 63.24 H new ATOM 0 HB2 SER A 10 9.989 0.649 7.159 1.00 25.44 H new ATOM 0 HB3 SER A 10 10.817 -0.562 6.199 1.00 25.44 H new ATOM 0 HG SER A 10 11.875 -0.166 8.217 1.00 55.00 H new ATOM 155 N LEU A 11 10.890 1.295 3.024 1.00 42.12 N ATOM 156 CA LEU A 11 11.091 0.762 1.683 1.00 10.14 C ATOM 157 C LEU A 11 12.560 0.769 1.249 1.00 52.44 C ATOM 158 O LEU A 11 13.324 1.643 1.669 1.00 35.12 O ATOM 159 CB LEU A 11 10.275 1.586 0.672 1.00 62.52 C ATOM 160 CG LEU A 11 8.803 1.166 0.559 1.00 15.42 C ATOM 161 CD1 LEU A 11 8.023 1.231 1.878 1.00 14.14 C ATOM 162 CD2 LEU A 11 8.106 2.105 -0.417 1.00 1.32 C ATOM 0 H LEU A 11 10.286 2.117 3.039 1.00 42.12 H new ATOM 0 HA LEU A 11 10.758 -0.276 1.706 1.00 10.14 H new ATOM 0 HB2 LEU A 11 10.320 2.637 0.957 1.00 62.52 H new ATOM 0 HB3 LEU A 11 10.742 1.501 -0.309 1.00 62.52 H new ATOM 0 HG LEU A 11 8.811 0.126 0.232 1.00 15.42 H new ATOM 0 HD11 LEU A 11 6.993 0.918 1.707 1.00 14.14 H new ATOM 0 HD12 LEU A 11 8.487 0.568 2.608 1.00 14.14 H new ATOM 0 HD13 LEU A 11 8.034 2.253 2.257 1.00 14.14 H new ATOM 0 HD21 LEU A 11 7.058 1.821 -0.510 1.00 1.32 H new ATOM 0 HD22 LEU A 11 8.173 3.129 -0.048 1.00 1.32 H new ATOM 0 HD23 LEU A 11 8.587 2.039 -1.393 1.00 1.32 H new ATOM 174 N PRO A 12 12.950 -0.145 0.341 1.00 12.22 N ATOM 175 CA PRO A 12 14.309 -0.222 -0.178 1.00 1.33 C ATOM 176 C PRO A 12 14.682 1.033 -0.973 1.00 33.44 C ATOM 177 O PRO A 12 13.834 1.867 -1.296 1.00 45.10 O ATOM 178 CB PRO A 12 14.365 -1.477 -1.055 1.00 3.32 C ATOM 179 CG PRO A 12 12.914 -1.892 -1.287 1.00 41.41 C ATOM 180 CD PRO A 12 12.115 -1.211 -0.190 1.00 14.41 C ATOM 0 HA PRO A 12 15.032 -0.281 0.636 1.00 1.33 H new ATOM 0 HB2 PRO A 12 14.868 -1.271 -2.000 1.00 3.32 H new ATOM 0 HB3 PRO A 12 14.925 -2.272 -0.563 1.00 3.32 H new ATOM 0 HG2 PRO A 12 12.570 -1.581 -2.273 1.00 41.41 H new ATOM 0 HG3 PRO A 12 12.803 -2.975 -1.238 1.00 41.41 H new ATOM 0 HD2 PRO A 12 11.181 -0.810 -0.584 1.00 14.41 H new ATOM 0 HD3 PRO A 12 11.851 -1.921 0.593 1.00 14.41 H new ATOM 188 N ARG A 13 15.970 1.187 -1.282 1.00 33.35 N ATOM 189 CA ARG A 13 16.460 2.335 -2.043 1.00 71.24 C ATOM 190 C ARG A 13 16.098 2.177 -3.509 1.00 44.10 C ATOM 191 O ARG A 13 15.624 3.136 -4.122 1.00 23.13 O ATOM 192 CB ARG A 13 17.982 2.445 -1.897 1.00 4.53 C ATOM 193 CG ARG A 13 18.381 2.918 -0.493 1.00 24.34 C ATOM 194 CD ARG A 13 18.617 4.426 -0.428 1.00 34.14 C ATOM 195 NE ARG A 13 19.930 4.785 -0.986 1.00 31.31 N ATOM 196 CZ ARG A 13 21.042 5.039 -0.291 1.00 4.42 C ATOM 197 NH1 ARG A 13 21.110 4.795 1.016 1.00 72.04 N ATOM 198 NH2 ARG A 13 22.084 5.543 -0.932 1.00 63.13 N ATOM 0 H ARG A 13 16.698 0.524 -1.014 1.00 33.35 H new ATOM 0 HA ARG A 13 15.995 3.241 -1.655 1.00 71.24 H new ATOM 0 HB2 ARG A 13 18.439 1.476 -2.099 1.00 4.53 H new ATOM 0 HB3 ARG A 13 18.370 3.141 -2.640 1.00 4.53 H new ATOM 0 HG2 ARG A 13 17.598 2.645 0.215 1.00 24.34 H new ATOM 0 HG3 ARG A 13 19.287 2.398 -0.182 1.00 24.34 H new ATOM 0 HD2 ARG A 13 17.831 4.943 -0.979 1.00 34.14 H new ATOM 0 HD3 ARG A 13 18.555 4.762 0.607 1.00 34.14 H new ATOM 0 HE ARG A 13 19.998 4.846 -2.002 1.00 31.31 H new ATOM 0 HH11 ARG A 13 20.303 4.407 1.505 1.00 72.04 H new ATOM 0 HH12 ARG A 13 21.969 4.996 1.528 1.00 72.04 H new ATOM 0 HH21 ARG A 13 22.026 5.728 -1.933 1.00 63.13 H new ATOM 0 HH22 ARG A 13 22.945 5.746 -0.425 1.00 63.13 H new ATOM 212 N ASP A 14 16.243 0.962 -4.041 1.00 45.53 N ATOM 213 CA ASP A 14 15.959 0.657 -5.441 1.00 30.14 C ATOM 214 C ASP A 14 14.510 0.234 -5.694 1.00 33.13 C ATOM 215 O ASP A 14 14.214 -0.465 -6.666 1.00 52.32 O ATOM 216 CB ASP A 14 16.997 -0.308 -6.015 1.00 64.31 C ATOM 217 CG ASP A 14 17.531 0.243 -7.333 1.00 2.23 C ATOM 218 OD1 ASP A 14 16.805 0.221 -8.354 1.00 53.41 O ATOM 219 OD2 ASP A 14 18.674 0.758 -7.332 1.00 2.14 O ATOM 0 H ASP A 14 16.564 0.156 -3.505 1.00 45.53 H new ATOM 0 HA ASP A 14 16.057 1.589 -5.998 1.00 30.14 H new ATOM 0 HB2 ASP A 14 17.815 -0.442 -5.307 1.00 64.31 H new ATOM 0 HB3 ASP A 14 16.549 -1.289 -6.174 1.00 64.31 H new ATOM 224 N ILE A 15 13.599 0.565 -4.774 1.00 60.43 N ATOM 225 CA ILE A 15 12.180 0.256 -4.901 1.00 20.23 C ATOM 226 C ILE A 15 11.654 0.790 -6.250 1.00 64.25 C ATOM 227 O ILE A 15 12.025 1.879 -6.685 1.00 3.10 O ATOM 228 CB ILE A 15 11.415 0.794 -3.675 1.00 32.31 C ATOM 229 CG1 ILE A 15 9.920 0.446 -3.764 1.00 1.21 C ATOM 230 CG2 ILE A 15 11.596 2.296 -3.469 1.00 12.03 C ATOM 231 CD1 ILE A 15 9.592 -0.999 -3.457 1.00 22.01 C ATOM 0 H ILE A 15 13.833 1.060 -3.913 1.00 60.43 H new ATOM 0 HA ILE A 15 12.018 -0.822 -4.911 1.00 20.23 H new ATOM 0 HB ILE A 15 11.848 0.299 -2.806 1.00 32.31 H new ATOM 0 HG12 ILE A 15 9.370 1.085 -3.073 1.00 1.21 H new ATOM 0 HG13 ILE A 15 9.565 0.681 -4.767 1.00 1.21 H new ATOM 0 HG21 ILE A 15 11.033 2.613 -2.591 1.00 12.03 H new ATOM 0 HG22 ILE A 15 12.653 2.518 -3.322 1.00 12.03 H new ATOM 0 HG23 ILE A 15 11.231 2.830 -4.346 1.00 12.03 H new ATOM 0 HD11 ILE A 15 8.517 -1.154 -3.544 1.00 22.01 H new ATOM 0 HD12 ILE A 15 10.110 -1.648 -4.163 1.00 22.01 H new ATOM 0 HD13 ILE A 15 9.912 -1.237 -2.443 1.00 22.01 H new ATOM 243 N THR A 16 10.780 0.029 -6.911 1.00 22.03 N ATOM 244 CA THR A 16 10.186 0.375 -8.195 1.00 30.10 C ATOM 245 C THR A 16 8.660 0.255 -8.091 1.00 44.21 C ATOM 246 O THR A 16 8.146 -0.552 -7.315 1.00 72.14 O ATOM 247 CB THR A 16 10.827 -0.502 -9.293 1.00 72.25 C ATOM 248 OG1 THR A 16 11.049 -1.840 -8.853 1.00 71.00 O ATOM 249 CG2 THR A 16 12.177 0.072 -9.729 1.00 50.24 C ATOM 0 H THR A 16 10.459 -0.871 -6.554 1.00 22.03 H new ATOM 0 HA THR A 16 10.387 1.409 -8.474 1.00 30.10 H new ATOM 0 HB THR A 16 10.122 -0.507 -10.124 1.00 72.25 H new ATOM 0 HG1 THR A 16 11.454 -2.360 -9.578 1.00 71.00 H new ATOM 0 HG21 THR A 16 12.609 -0.562 -10.503 1.00 50.24 H new ATOM 0 HG22 THR A 16 12.034 1.078 -10.123 1.00 50.24 H new ATOM 0 HG23 THR A 16 12.850 0.109 -8.873 1.00 50.24 H new ATOM 257 N ALA A 17 7.917 1.049 -8.869 1.00 71.02 N ATOM 258 CA ALA A 17 6.454 1.039 -8.865 1.00 43.04 C ATOM 259 C ALA A 17 5.912 -0.322 -9.307 1.00 43.04 C ATOM 260 O ALA A 17 4.826 -0.717 -8.881 1.00 53.10 O ATOM 261 CB ALA A 17 5.943 2.156 -9.777 1.00 12.41 C ATOM 0 H ALA A 17 8.319 1.721 -9.523 1.00 71.02 H new ATOM 0 HA ALA A 17 6.097 1.213 -7.850 1.00 43.04 H new ATOM 0 HB1 ALA A 17 4.853 2.154 -9.779 1.00 12.41 H new ATOM 0 HB2 ALA A 17 6.304 3.118 -9.412 1.00 12.41 H new ATOM 0 HB3 ALA A 17 6.308 1.993 -10.791 1.00 12.41 H new ATOM 267 N VAL A 18 6.663 -1.045 -10.140 1.00 22.41 N ATOM 268 CA VAL A 18 6.283 -2.367 -10.614 1.00 21.22 C ATOM 269 C VAL A 18 6.213 -3.318 -9.418 1.00 5.12 C ATOM 270 O VAL A 18 5.287 -4.127 -9.341 1.00 42.41 O ATOM 271 CB VAL A 18 7.250 -2.861 -11.719 1.00 23.11 C ATOM 272 CG1 VAL A 18 8.717 -2.460 -11.501 1.00 75.21 C ATOM 273 CG2 VAL A 18 7.174 -4.383 -11.934 1.00 1.23 C ATOM 0 H VAL A 18 7.559 -0.722 -10.505 1.00 22.41 H new ATOM 0 HA VAL A 18 5.297 -2.329 -11.077 1.00 21.22 H new ATOM 0 HB VAL A 18 6.898 -2.349 -12.615 1.00 23.11 H new ATOM 0 HG11 VAL A 18 9.325 -2.846 -12.319 1.00 75.21 H new ATOM 0 HG12 VAL A 18 8.797 -1.373 -11.471 1.00 75.21 H new ATOM 0 HG13 VAL A 18 9.072 -2.876 -10.558 1.00 75.21 H new ATOM 0 HG21 VAL A 18 7.872 -4.675 -12.719 1.00 1.23 H new ATOM 0 HG22 VAL A 18 7.435 -4.895 -11.008 1.00 1.23 H new ATOM 0 HG23 VAL A 18 6.161 -4.659 -12.228 1.00 1.23 H new ATOM 283 N GLU A 19 7.195 -3.237 -8.513 1.00 35.33 N ATOM 284 CA GLU A 19 7.265 -4.069 -7.322 1.00 33.35 C ATOM 285 C GLU A 19 6.080 -3.761 -6.428 1.00 11.11 C ATOM 286 O GLU A 19 5.416 -4.679 -5.958 1.00 51.11 O ATOM 287 CB GLU A 19 8.584 -3.809 -6.584 1.00 13.13 C ATOM 288 CG GLU A 19 9.652 -4.778 -7.074 1.00 2.40 C ATOM 289 CD GLU A 19 9.585 -6.080 -6.282 1.00 33.23 C ATOM 290 OE1 GLU A 19 10.212 -6.138 -5.200 1.00 73.22 O ATOM 291 OE2 GLU A 19 8.885 -7.014 -6.735 1.00 34.44 O ATOM 0 H GLU A 19 7.971 -2.580 -8.595 1.00 35.33 H new ATOM 0 HA GLU A 19 7.231 -5.122 -7.603 1.00 33.35 H new ATOM 0 HB2 GLU A 19 8.908 -2.782 -6.751 1.00 13.13 H new ATOM 0 HB3 GLU A 19 8.439 -3.926 -5.510 1.00 13.13 H new ATOM 0 HG2 GLU A 19 9.509 -4.982 -8.135 1.00 2.40 H new ATOM 0 HG3 GLU A 19 10.639 -4.328 -6.966 1.00 2.40 H new ATOM 298 N LEU A 20 5.789 -2.475 -6.235 1.00 55.23 N ATOM 299 CA LEU A 20 4.677 -2.035 -5.410 1.00 61.13 C ATOM 300 C LEU A 20 3.363 -2.581 -5.965 1.00 20.22 C ATOM 301 O LEU A 20 2.585 -3.153 -5.204 1.00 50.22 O ATOM 302 CB LEU A 20 4.662 -0.500 -5.335 1.00 75.22 C ATOM 303 CG LEU A 20 5.859 0.116 -4.597 1.00 64.44 C ATOM 304 CD1 LEU A 20 5.759 1.641 -4.589 1.00 45.15 C ATOM 305 CD2 LEU A 20 5.939 -0.360 -3.151 1.00 64.30 C ATOM 0 H LEU A 20 6.322 -1.711 -6.650 1.00 55.23 H new ATOM 0 HA LEU A 20 4.797 -2.423 -4.398 1.00 61.13 H new ATOM 0 HB2 LEU A 20 4.632 -0.100 -6.349 1.00 75.22 H new ATOM 0 HB3 LEU A 20 3.744 -0.183 -4.840 1.00 75.22 H new ATOM 0 HG LEU A 20 6.753 -0.205 -5.131 1.00 64.44 H new ATOM 0 HD11 LEU A 20 6.616 2.059 -4.061 1.00 45.15 H new ATOM 0 HD12 LEU A 20 5.749 2.010 -5.614 1.00 45.15 H new ATOM 0 HD13 LEU A 20 4.841 1.943 -4.085 1.00 45.15 H new ATOM 0 HD21 LEU A 20 6.799 0.099 -2.664 1.00 64.30 H new ATOM 0 HD22 LEU A 20 5.029 -0.075 -2.623 1.00 64.30 H new ATOM 0 HD23 LEU A 20 6.046 -1.445 -3.130 1.00 64.30 H new ATOM 317 N GLN A 21 3.105 -2.442 -7.272 1.00 20.12 N ATOM 318 CA GLN A 21 1.869 -2.960 -7.846 1.00 54.15 C ATOM 319 C GLN A 21 1.806 -4.471 -7.657 1.00 21.42 C ATOM 320 O GLN A 21 0.730 -4.992 -7.417 1.00 31.50 O ATOM 321 CB GLN A 21 1.715 -2.599 -9.331 1.00 13.15 C ATOM 322 CG GLN A 21 1.395 -1.114 -9.534 1.00 14.51 C ATOM 323 CD GLN A 21 0.636 -0.868 -10.835 1.00 61.34 C ATOM 324 OE1 GLN A 21 1.119 -1.213 -11.915 1.00 41.53 O ATOM 325 NE2 GLN A 21 -0.544 -0.276 -10.773 1.00 4.30 N ATOM 0 H GLN A 21 3.727 -1.983 -7.937 1.00 20.12 H new ATOM 0 HA GLN A 21 1.040 -2.489 -7.319 1.00 54.15 H new ATOM 0 HB2 GLN A 21 2.635 -2.847 -9.861 1.00 13.15 H new ATOM 0 HB3 GLN A 21 0.921 -3.204 -9.770 1.00 13.15 H new ATOM 0 HG2 GLN A 21 0.802 -0.752 -8.694 1.00 14.51 H new ATOM 0 HG3 GLN A 21 2.322 -0.540 -9.540 1.00 14.51 H new ATOM 0 HE21 GLN A 21 -0.928 0.003 -9.870 1.00 4.30 H new ATOM 0 HE22 GLN A 21 -1.071 -0.098 -11.628 1.00 4.30 H new ATOM 334 N ASN A 22 2.933 -5.179 -7.755 1.00 73.41 N ATOM 335 CA ASN A 22 2.981 -6.626 -7.574 1.00 52.51 C ATOM 336 C ASN A 22 2.730 -7.026 -6.120 1.00 32.34 C ATOM 337 O ASN A 22 2.028 -8.004 -5.874 1.00 10.34 O ATOM 338 CB ASN A 22 4.346 -7.152 -8.047 1.00 70.14 C ATOM 339 CG ASN A 22 4.763 -8.423 -7.317 1.00 21.24 C ATOM 340 OD1 ASN A 22 4.294 -9.506 -7.650 1.00 63.23 O ATOM 341 ND2 ASN A 22 5.680 -8.321 -6.370 1.00 13.22 N ATOM 0 H ASN A 22 3.840 -4.761 -7.963 1.00 73.41 H new ATOM 0 HA ASN A 22 2.186 -7.072 -8.172 1.00 52.51 H new ATOM 0 HB2 ASN A 22 4.305 -7.348 -9.118 1.00 70.14 H new ATOM 0 HB3 ASN A 22 5.102 -6.383 -7.892 1.00 70.14 H new ATOM 0 HD21 ASN A 22 6.017 -9.158 -5.894 1.00 13.22 H new ATOM 0 HD22 ASN A 22 6.051 -7.405 -6.116 1.00 13.22 H new ATOM 348 N HIS A 23 3.267 -6.296 -5.146 1.00 22.50 N ATOM 349 CA HIS A 23 3.073 -6.646 -3.746 1.00 44.12 C ATOM 350 C HIS A 23 1.639 -6.361 -3.295 1.00 54.12 C ATOM 351 O HIS A 23 1.038 -7.168 -2.589 1.00 45.53 O ATOM 352 CB HIS A 23 4.127 -5.962 -2.869 1.00 41.11 C ATOM 353 CG HIS A 23 4.690 -6.925 -1.845 1.00 2.33 C ATOM 354 ND1 HIS A 23 6.045 -7.160 -1.631 1.00 64.31 N ATOM 355 CD2 HIS A 23 3.980 -7.782 -1.056 1.00 34.04 C ATOM 356 CE1 HIS A 23 6.131 -8.175 -0.758 1.00 65.11 C ATOM 357 NE2 HIS A 23 4.899 -8.555 -0.379 1.00 65.34 N ATOM 0 H HIS A 23 3.836 -5.464 -5.301 1.00 22.50 H new ATOM 0 HA HIS A 23 3.216 -7.720 -3.630 1.00 44.12 H new ATOM 0 HB2 HIS A 23 4.933 -5.579 -3.495 1.00 41.11 H new ATOM 0 HB3 HIS A 23 3.683 -5.105 -2.362 1.00 41.11 H new ATOM 0 HD2 HIS A 23 2.905 -7.843 -0.977 1.00 34.04 H new ATOM 0 HE1 HIS A 23 7.052 -8.620 -0.412 1.00 65.11 H new ATOM 0 HE2 HIS A 23 4.681 -9.290 0.294 1.00 65.34 H new ATOM 365 N PHE A 24 1.039 -5.266 -3.767 1.00 40.15 N ATOM 366 CA PHE A 24 -0.330 -4.882 -3.423 1.00 42.05 C ATOM 367 C PHE A 24 -1.351 -5.379 -4.457 1.00 74.24 C ATOM 368 O PHE A 24 -2.546 -5.101 -4.322 1.00 13.25 O ATOM 369 CB PHE A 24 -0.382 -3.369 -3.175 1.00 63.50 C ATOM 370 CG PHE A 24 0.383 -2.950 -1.929 1.00 5.35 C ATOM 371 CD1 PHE A 24 -0.222 -3.032 -0.659 1.00 33.43 C ATOM 372 CD2 PHE A 24 1.703 -2.472 -2.031 1.00 10.34 C ATOM 373 CE1 PHE A 24 0.485 -2.634 0.491 1.00 43.21 C ATOM 374 CE2 PHE A 24 2.411 -2.075 -0.886 1.00 41.42 C ATOM 375 CZ PHE A 24 1.801 -2.151 0.378 1.00 35.43 C ATOM 0 H PHE A 24 1.496 -4.615 -4.406 1.00 40.15 H new ATOM 0 HA PHE A 24 -0.624 -5.378 -2.498 1.00 42.05 H new ATOM 0 HB2 PHE A 24 0.029 -2.849 -4.040 1.00 63.50 H new ATOM 0 HB3 PHE A 24 -1.422 -3.056 -3.080 1.00 63.50 H new ATOM 0 HD1 PHE A 24 -1.233 -3.402 -0.568 1.00 33.43 H new ATOM 0 HD2 PHE A 24 2.176 -2.410 -3.000 1.00 10.34 H new ATOM 0 HE1 PHE A 24 0.016 -2.700 1.462 1.00 43.21 H new ATOM 0 HE2 PHE A 24 3.424 -1.711 -0.976 1.00 41.42 H new ATOM 0 HZ PHE A 24 2.341 -1.839 1.260 1.00 35.43 H new ATOM 385 N LYS A 25 -0.939 -6.180 -5.445 1.00 74.30 N ATOM 386 CA LYS A 25 -1.794 -6.714 -6.500 1.00 41.01 C ATOM 387 C LYS A 25 -3.001 -7.463 -5.950 1.00 72.40 C ATOM 388 O LYS A 25 -4.101 -7.332 -6.489 1.00 63.13 O ATOM 389 CB LYS A 25 -0.948 -7.589 -7.444 1.00 41.23 C ATOM 390 CG LYS A 25 -1.242 -7.265 -8.905 1.00 22.14 C ATOM 391 CD LYS A 25 -0.576 -8.285 -9.833 1.00 2.42 C ATOM 392 CE LYS A 25 -0.633 -7.768 -11.271 1.00 34.52 C ATOM 393 NZ LYS A 25 -0.235 -8.802 -12.242 1.00 20.54 N ATOM 0 H LYS A 25 0.031 -6.482 -5.532 1.00 74.30 H new ATOM 0 HA LYS A 25 -2.206 -5.879 -7.067 1.00 41.01 H new ATOM 0 HB2 LYS A 25 0.111 -7.431 -7.239 1.00 41.23 H new ATOM 0 HB3 LYS A 25 -1.156 -8.642 -7.253 1.00 41.23 H new ATOM 0 HG2 LYS A 25 -2.319 -7.264 -9.072 1.00 22.14 H new ATOM 0 HG3 LYS A 25 -0.882 -6.263 -9.140 1.00 22.14 H new ATOM 0 HD2 LYS A 25 0.459 -8.446 -9.533 1.00 2.42 H new ATOM 0 HD3 LYS A 25 -1.083 -9.247 -9.759 1.00 2.42 H new ATOM 0 HE2 LYS A 25 -1.644 -7.429 -11.495 1.00 34.52 H new ATOM 0 HE3 LYS A 25 0.023 -6.903 -11.372 1.00 34.52 H new ATOM 0 HZ1 LYS A 25 -0.287 -8.412 -13.205 1.00 20.54 H new ATOM 0 HZ2 LYS A 25 0.739 -9.107 -12.044 1.00 20.54 H new ATOM 0 HZ3 LYS A 25 -0.876 -9.617 -12.163 1.00 20.54 H new ATOM 407 N ASN A 26 -2.842 -8.237 -4.870 1.00 3.41 N ATOM 408 CA ASN A 26 -3.977 -8.962 -4.299 1.00 62.13 C ATOM 409 C ASN A 26 -4.947 -7.994 -3.615 1.00 4.52 C ATOM 410 O ASN A 26 -6.159 -8.217 -3.672 1.00 24.02 O ATOM 411 CB ASN A 26 -3.537 -10.075 -3.331 1.00 40.31 C ATOM 412 CG ASN A 26 -3.113 -11.336 -4.066 1.00 64.23 C ATOM 413 OD1 ASN A 26 -1.948 -11.703 -4.071 1.00 24.15 O ATOM 414 ND2 ASN A 26 -4.030 -12.005 -4.740 1.00 20.14 N ATOM 0 H ASN A 26 -1.956 -8.375 -4.384 1.00 3.41 H new ATOM 0 HA ASN A 26 -4.494 -9.450 -5.125 1.00 62.13 H new ATOM 0 HB2 ASN A 26 -2.709 -9.717 -2.719 1.00 40.31 H new ATOM 0 HB3 ASN A 26 -4.357 -10.310 -2.652 1.00 40.31 H new ATOM 0 HD21 ASN A 26 -3.768 -12.836 -5.271 1.00 20.14 H new ATOM 0 HD22 ASN A 26 -5.000 -11.691 -4.730 1.00 20.14 H new ATOM 421 N SER A 27 -4.451 -6.929 -2.973 1.00 1.45 N ATOM 422 CA SER A 27 -5.281 -5.935 -2.289 1.00 63.23 C ATOM 423 C SER A 27 -6.002 -4.989 -3.261 1.00 15.45 C ATOM 424 O SER A 27 -7.045 -4.451 -2.909 1.00 72.32 O ATOM 425 CB SER A 27 -4.443 -5.159 -1.263 1.00 53.32 C ATOM 426 OG SER A 27 -3.155 -4.807 -1.728 1.00 24.45 O ATOM 0 H SER A 27 -3.452 -6.733 -2.914 1.00 1.45 H new ATOM 0 HA SER A 27 -6.067 -6.476 -1.762 1.00 63.23 H new ATOM 0 HB2 SER A 27 -4.978 -4.252 -0.982 1.00 53.32 H new ATOM 0 HB3 SER A 27 -4.341 -5.762 -0.360 1.00 53.32 H new ATOM 0 HG SER A 27 -3.150 -4.807 -2.708 1.00 24.45 H new ATOM 432 N SER A 28 -5.487 -4.802 -4.477 1.00 51.33 N ATOM 433 CA SER A 28 -6.058 -3.947 -5.520 1.00 53.20 C ATOM 434 C SER A 28 -6.126 -2.437 -5.205 1.00 51.42 C ATOM 435 O SER A 28 -7.219 -1.878 -5.053 1.00 73.51 O ATOM 436 CB SER A 28 -7.412 -4.507 -5.984 1.00 53.03 C ATOM 437 OG SER A 28 -7.276 -5.866 -6.356 1.00 40.32 O ATOM 0 H SER A 28 -4.626 -5.260 -4.775 1.00 51.33 H new ATOM 0 HA SER A 28 -5.343 -3.987 -6.341 1.00 53.20 H new ATOM 0 HB2 SER A 28 -8.146 -4.413 -5.184 1.00 53.03 H new ATOM 0 HB3 SER A 28 -7.784 -3.927 -6.828 1.00 53.03 H new ATOM 0 HG SER A 28 -8.144 -6.214 -6.648 1.00 40.32 H new ATOM 443 N PRO A 29 -4.976 -1.740 -5.143 1.00 34.51 N ATOM 444 CA PRO A 29 -4.935 -0.301 -4.897 1.00 2.23 C ATOM 445 C PRO A 29 -5.490 0.450 -6.108 1.00 0.12 C ATOM 446 O PRO A 29 -5.630 -0.090 -7.210 1.00 34.12 O ATOM 447 CB PRO A 29 -3.457 0.029 -4.670 1.00 71.31 C ATOM 448 CG PRO A 29 -2.735 -1.038 -5.492 1.00 5.41 C ATOM 449 CD PRO A 29 -3.623 -2.262 -5.298 1.00 53.22 C ATOM 0 HA PRO A 29 -5.541 -0.007 -4.040 1.00 2.23 H new ATOM 0 HB2 PRO A 29 -3.211 1.035 -5.010 1.00 71.31 H new ATOM 0 HB3 PRO A 29 -3.189 -0.025 -3.615 1.00 71.31 H new ATOM 0 HG2 PRO A 29 -2.656 -0.757 -6.542 1.00 5.41 H new ATOM 0 HG3 PRO A 29 -1.721 -1.211 -5.131 1.00 5.41 H new ATOM 0 HD2 PRO A 29 -3.557 -2.934 -6.153 1.00 53.22 H new ATOM 0 HD3 PRO A 29 -3.319 -2.832 -4.420 1.00 53.22 H new ATOM 457 N ASP A 30 -5.897 1.688 -5.865 1.00 23.25 N ATOM 458 CA ASP A 30 -6.417 2.613 -6.856 1.00 14.34 C ATOM 459 C ASP A 30 -5.198 3.271 -7.494 1.00 5.54 C ATOM 460 O ASP A 30 -5.009 3.215 -8.708 1.00 60.21 O ATOM 461 CB ASP A 30 -7.304 3.695 -6.213 1.00 72.14 C ATOM 462 CG ASP A 30 -7.640 4.776 -7.247 1.00 74.31 C ATOM 463 OD1 ASP A 30 -8.480 4.492 -8.131 1.00 23.04 O ATOM 464 OD2 ASP A 30 -7.008 5.858 -7.244 1.00 44.34 O ATOM 0 H ASP A 30 -5.872 2.091 -4.928 1.00 23.25 H new ATOM 0 HA ASP A 30 -7.035 2.084 -7.581 1.00 14.34 H new ATOM 0 HB2 ASP A 30 -8.221 3.246 -5.832 1.00 72.14 H new ATOM 0 HB3 ASP A 30 -6.790 4.141 -5.362 1.00 72.14 H new ATOM 469 N GLN A 31 -4.339 3.843 -6.644 1.00 34.30 N ATOM 470 CA GLN A 31 -3.122 4.549 -7.021 1.00 64.23 C ATOM 471 C GLN A 31 -2.033 4.278 -5.979 1.00 4.53 C ATOM 472 O GLN A 31 -2.324 3.847 -4.860 1.00 53.04 O ATOM 473 CB GLN A 31 -3.469 6.048 -7.151 1.00 71.31 C ATOM 474 CG GLN A 31 -2.291 6.955 -7.535 1.00 2.34 C ATOM 475 CD GLN A 31 -2.747 8.368 -7.879 1.00 15.43 C ATOM 476 OE1 GLN A 31 -2.727 8.779 -9.036 1.00 64.51 O ATOM 477 NE2 GLN A 31 -3.127 9.171 -6.904 1.00 35.43 N ATOM 0 H GLN A 31 -4.484 3.823 -5.635 1.00 34.30 H new ATOM 0 HA GLN A 31 -2.731 4.203 -7.978 1.00 64.23 H new ATOM 0 HB2 GLN A 31 -4.254 6.160 -7.899 1.00 71.31 H new ATOM 0 HB3 GLN A 31 -3.881 6.394 -6.203 1.00 71.31 H new ATOM 0 HG2 GLN A 31 -1.580 6.994 -6.710 1.00 2.34 H new ATOM 0 HG3 GLN A 31 -1.766 6.526 -8.388 1.00 2.34 H new ATOM 0 HE21 GLN A 31 -3.145 8.832 -5.942 1.00 35.43 H new ATOM 0 HE22 GLN A 31 -3.403 10.131 -7.112 1.00 35.43 H new ATOM 486 N ILE A 32 -0.774 4.524 -6.355 1.00 33.43 N ATOM 487 CA ILE A 32 0.415 4.338 -5.538 1.00 1.44 C ATOM 488 C ILE A 32 1.312 5.558 -5.762 1.00 53.00 C ATOM 489 O ILE A 32 1.463 5.998 -6.906 1.00 3.33 O ATOM 490 CB ILE A 32 1.161 3.046 -5.957 1.00 5.42 C ATOM 491 CG1 ILE A 32 0.285 1.769 -5.960 1.00 32.11 C ATOM 492 CG2 ILE A 32 2.393 2.823 -5.059 1.00 14.32 C ATOM 493 CD1 ILE A 32 -0.360 1.469 -7.321 1.00 12.04 C ATOM 0 H ILE A 32 -0.552 4.876 -7.286 1.00 33.43 H new ATOM 0 HA ILE A 32 0.146 4.240 -4.486 1.00 1.44 H new ATOM 0 HB ILE A 32 1.462 3.211 -6.992 1.00 5.42 H new ATOM 0 HG12 ILE A 32 0.897 0.918 -5.662 1.00 32.11 H new ATOM 0 HG13 ILE A 32 -0.500 1.875 -5.211 1.00 32.11 H new ATOM 0 HG21 ILE A 32 2.907 1.912 -5.366 1.00 14.32 H new ATOM 0 HG22 ILE A 32 3.071 3.671 -5.154 1.00 14.32 H new ATOM 0 HG23 ILE A 32 2.074 2.728 -4.021 1.00 14.32 H new ATOM 0 HD11 ILE A 32 -0.959 0.561 -7.248 1.00 12.04 H new ATOM 0 HD12 ILE A 32 -0.999 2.302 -7.612 1.00 12.04 H new ATOM 0 HD13 ILE A 32 0.419 1.330 -8.070 1.00 12.04 H new ATOM 505 N ARG A 33 1.962 6.074 -4.716 1.00 62.31 N ATOM 506 CA ARG A 33 2.861 7.219 -4.776 1.00 20.43 C ATOM 507 C ARG A 33 4.120 6.849 -4.003 1.00 13.21 C ATOM 508 O ARG A 33 4.079 6.830 -2.777 1.00 33.22 O ATOM 509 CB ARG A 33 2.137 8.442 -4.181 1.00 50.40 C ATOM 510 CG ARG A 33 2.644 9.752 -4.787 1.00 70.34 C ATOM 511 CD ARG A 33 1.639 10.366 -5.766 1.00 13.05 C ATOM 512 NE ARG A 33 1.390 9.543 -6.963 1.00 12.33 N ATOM 513 CZ ARG A 33 0.436 9.778 -7.869 1.00 73.24 C ATOM 514 NH1 ARG A 33 -0.344 10.846 -7.763 1.00 31.04 N ATOM 515 NH2 ARG A 33 0.238 8.951 -8.889 1.00 61.11 N ATOM 0 H ARG A 33 1.871 5.691 -3.775 1.00 62.31 H new ATOM 0 HA ARG A 33 3.145 7.476 -5.797 1.00 20.43 H new ATOM 0 HB2 ARG A 33 1.065 8.351 -4.357 1.00 50.40 H new ATOM 0 HB3 ARG A 33 2.282 8.461 -3.101 1.00 50.40 H new ATOM 0 HG2 ARG A 33 2.851 10.464 -3.988 1.00 70.34 H new ATOM 0 HG3 ARG A 33 3.587 9.570 -5.303 1.00 70.34 H new ATOM 0 HD2 ARG A 33 0.695 10.529 -5.247 1.00 13.05 H new ATOM 0 HD3 ARG A 33 2.004 11.344 -6.079 1.00 13.05 H new ATOM 0 HE ARG A 33 1.991 8.733 -7.111 1.00 12.33 H new ATOM 0 HH11 ARG A 33 -0.218 11.495 -6.986 1.00 31.04 H new ATOM 0 HH12 ARG A 33 -1.070 11.018 -8.459 1.00 31.04 H new ATOM 0 HH21 ARG A 33 0.819 8.119 -8.991 1.00 61.11 H new ATOM 0 HH22 ARG A 33 -0.495 9.148 -9.570 1.00 61.11 H new ATOM 529 N LEU A 34 5.220 6.534 -4.688 1.00 44.14 N ATOM 530 CA LEU A 34 6.486 6.147 -4.065 1.00 44.10 C ATOM 531 C LEU A 34 7.305 7.400 -3.776 1.00 23.13 C ATOM 532 O LEU A 34 7.703 8.092 -4.710 1.00 12.41 O ATOM 533 CB LEU A 34 7.215 5.125 -4.972 1.00 70.42 C ATOM 534 CG LEU A 34 8.582 4.562 -4.501 1.00 43.04 C ATOM 535 CD1 LEU A 34 9.737 5.455 -4.964 1.00 72.11 C ATOM 536 CD2 LEU A 34 8.658 4.370 -2.990 1.00 23.04 C ATOM 0 H LEU A 34 5.257 6.541 -5.707 1.00 44.14 H new ATOM 0 HA LEU A 34 6.320 5.651 -3.109 1.00 44.10 H new ATOM 0 HB2 LEU A 34 6.544 4.280 -5.126 1.00 70.42 H new ATOM 0 HB3 LEU A 34 7.366 5.593 -5.945 1.00 70.42 H new ATOM 0 HG LEU A 34 8.674 3.579 -4.963 1.00 43.04 H new ATOM 0 HD11 LEU A 34 10.682 5.035 -4.619 1.00 72.11 H new ATOM 0 HD12 LEU A 34 9.740 5.510 -6.053 1.00 72.11 H new ATOM 0 HD13 LEU A 34 9.612 6.456 -4.550 1.00 72.11 H new ATOM 0 HD21 LEU A 34 9.638 3.974 -2.722 1.00 23.04 H new ATOM 0 HD22 LEU A 34 8.506 5.328 -2.493 1.00 23.04 H new ATOM 0 HD23 LEU A 34 7.885 3.670 -2.673 1.00 23.04 H new ATOM 548 N ARG A 35 7.512 7.736 -2.498 1.00 5.35 N ATOM 549 CA ARG A 35 8.287 8.887 -2.039 1.00 12.02 C ATOM 550 C ARG A 35 9.650 8.351 -1.612 1.00 12.20 C ATOM 551 O ARG A 35 9.881 8.003 -0.446 1.00 53.54 O ATOM 552 CB ARG A 35 7.553 9.627 -0.909 1.00 72.35 C ATOM 553 CG ARG A 35 6.371 10.473 -1.396 1.00 3.10 C ATOM 554 CD ARG A 35 6.814 11.710 -2.185 1.00 43.03 C ATOM 555 NE ARG A 35 5.673 12.608 -2.407 1.00 62.21 N ATOM 556 CZ ARG A 35 4.927 12.714 -3.514 1.00 50.32 C ATOM 557 NH1 ARG A 35 5.229 12.051 -4.626 1.00 34.12 N ATOM 558 NH2 ARG A 35 3.853 13.486 -3.481 1.00 53.14 N ATOM 0 H ARG A 35 7.128 7.190 -1.727 1.00 5.35 H new ATOM 0 HA ARG A 35 8.416 9.628 -2.828 1.00 12.02 H new ATOM 0 HB2 ARG A 35 7.193 8.898 -0.183 1.00 72.35 H new ATOM 0 HB3 ARG A 35 8.261 10.272 -0.389 1.00 72.35 H new ATOM 0 HG2 ARG A 35 5.724 9.859 -2.023 1.00 3.10 H new ATOM 0 HG3 ARG A 35 5.777 10.788 -0.538 1.00 3.10 H new ATOM 0 HD2 ARG A 35 7.599 12.235 -1.640 1.00 43.03 H new ATOM 0 HD3 ARG A 35 7.238 11.407 -3.142 1.00 43.03 H new ATOM 0 HE ARG A 35 5.421 13.220 -1.631 1.00 62.21 H new ATOM 0 HH11 ARG A 35 6.047 11.442 -4.651 1.00 34.12 H new ATOM 0 HH12 ARG A 35 4.643 12.151 -5.455 1.00 34.12 H new ATOM 0 HH21 ARG A 35 3.609 13.984 -2.625 1.00 53.14 H new ATOM 0 HH22 ARG A 35 3.269 13.583 -4.312 1.00 53.14 H new ATOM 572 N ALA A 36 10.556 8.268 -2.585 1.00 25.55 N ATOM 573 CA ALA A 36 11.916 7.771 -2.411 1.00 62.40 C ATOM 574 C ALA A 36 12.691 8.537 -1.339 1.00 73.25 C ATOM 575 O ALA A 36 13.533 7.955 -0.662 1.00 14.15 O ATOM 576 CB ALA A 36 12.649 7.872 -3.751 1.00 43.25 C ATOM 0 H ALA A 36 10.356 8.554 -3.544 1.00 25.55 H new ATOM 0 HA ALA A 36 11.855 6.735 -2.076 1.00 62.40 H new ATOM 0 HB1 ALA A 36 13.668 7.504 -3.637 1.00 43.25 H new ATOM 0 HB2 ALA A 36 12.128 7.272 -4.497 1.00 43.25 H new ATOM 0 HB3 ALA A 36 12.673 8.912 -4.075 1.00 43.25 H new ATOM 582 N ASP A 37 12.350 9.810 -1.143 1.00 65.24 N ATOM 583 CA ASP A 37 12.950 10.745 -0.191 1.00 55.33 C ATOM 584 C ASP A 37 13.006 10.225 1.238 1.00 41.12 C ATOM 585 O ASP A 37 13.971 10.467 1.960 1.00 52.23 O ATOM 586 CB ASP A 37 12.103 12.021 -0.142 1.00 62.41 C ATOM 587 CG ASP A 37 11.917 12.648 -1.509 1.00 11.21 C ATOM 588 OD1 ASP A 37 12.830 13.355 -1.980 1.00 15.45 O ATOM 589 OD2 ASP A 37 10.885 12.360 -2.159 1.00 71.21 O ATOM 0 H ASP A 37 11.599 10.244 -1.679 1.00 65.24 H new ATOM 0 HA ASP A 37 13.969 10.908 -0.543 1.00 55.33 H new ATOM 0 HB2 ASP A 37 11.127 11.789 0.283 1.00 62.41 H new ATOM 0 HB3 ASP A 37 12.577 12.742 0.523 1.00 62.41 H new ATOM 594 N LYS A 38 11.950 9.527 1.655 1.00 32.31 N ATOM 595 CA LYS A 38 11.827 8.975 2.998 1.00 14.54 C ATOM 596 C LYS A 38 11.709 7.457 2.981 1.00 74.41 C ATOM 597 O LYS A 38 11.799 6.855 4.049 1.00 0.14 O ATOM 598 CB LYS A 38 10.638 9.649 3.709 1.00 12.23 C ATOM 599 CG LYS A 38 10.961 10.969 4.423 1.00 33.21 C ATOM 600 CD LYS A 38 11.720 10.725 5.737 1.00 0.21 C ATOM 601 CE LYS A 38 11.727 11.951 6.657 1.00 64.42 C ATOM 602 NZ LYS A 38 10.386 12.307 7.166 1.00 42.20 N ATOM 0 H LYS A 38 11.147 9.328 1.059 1.00 32.31 H new ATOM 0 HA LYS A 38 12.737 9.190 3.559 1.00 14.54 H new ATOM 0 HB2 LYS A 38 9.855 9.835 2.974 1.00 12.23 H new ATOM 0 HB3 LYS A 38 10.230 8.951 4.440 1.00 12.23 H new ATOM 0 HG2 LYS A 38 11.559 11.602 3.768 1.00 33.21 H new ATOM 0 HG3 LYS A 38 10.037 11.508 4.630 1.00 33.21 H new ATOM 0 HD2 LYS A 38 11.266 9.885 6.263 1.00 0.21 H new ATOM 0 HD3 LYS A 38 12.748 10.441 5.510 1.00 0.21 H new ATOM 0 HE2 LYS A 38 12.389 11.759 7.501 1.00 64.42 H new ATOM 0 HE3 LYS A 38 12.140 12.802 6.114 1.00 64.42 H new ATOM 0 HZ1 LYS A 38 10.480 12.992 7.943 1.00 42.20 H new ATOM 0 HZ2 LYS A 38 9.824 12.728 6.399 1.00 42.20 H new ATOM 0 HZ3 LYS A 38 9.909 11.451 7.515 1.00 42.20 H new ATOM 616 N GLY A 39 11.597 6.816 1.816 1.00 62.11 N ATOM 617 CA GLY A 39 11.466 5.368 1.740 1.00 55.01 C ATOM 618 C GLY A 39 10.079 4.976 2.232 1.00 11.35 C ATOM 619 O GLY A 39 9.935 4.091 3.073 1.00 53.14 O ATOM 0 H GLY A 39 11.595 7.284 0.910 1.00 62.11 H new ATOM 0 HA2 GLY A 39 11.613 5.029 0.715 1.00 55.01 H new ATOM 0 HA3 GLY A 39 12.232 4.887 2.348 1.00 55.01 H new ATOM 623 N ILE A 40 9.054 5.658 1.727 1.00 1.01 N ATOM 624 CA ILE A 40 7.649 5.465 2.052 1.00 22.34 C ATOM 625 C ILE A 40 6.853 5.525 0.756 1.00 11.11 C ATOM 626 O ILE A 40 7.314 6.106 -0.229 1.00 21.04 O ATOM 627 CB ILE A 40 7.147 6.548 3.045 1.00 11.41 C ATOM 628 CG1 ILE A 40 7.769 7.913 2.733 1.00 73.22 C ATOM 629 CG2 ILE A 40 7.445 6.207 4.518 1.00 73.13 C ATOM 630 CD1 ILE A 40 7.001 9.126 3.273 1.00 62.32 C ATOM 0 H ILE A 40 9.193 6.401 1.042 1.00 1.01 H new ATOM 0 HA ILE A 40 7.516 4.498 2.536 1.00 22.34 H new ATOM 0 HB ILE A 40 6.066 6.581 2.913 1.00 11.41 H new ATOM 0 HG12 ILE A 40 8.780 7.934 3.140 1.00 73.22 H new ATOM 0 HG13 ILE A 40 7.859 8.014 1.651 1.00 73.22 H new ATOM 0 HG21 ILE A 40 7.069 7.004 5.159 1.00 73.13 H new ATOM 0 HG22 ILE A 40 6.956 5.269 4.780 1.00 73.13 H new ATOM 0 HG23 ILE A 40 8.521 6.107 4.658 1.00 73.13 H new ATOM 0 HD11 ILE A 40 7.525 10.041 2.997 1.00 62.32 H new ATOM 0 HD12 ILE A 40 5.998 9.140 2.847 1.00 62.32 H new ATOM 0 HD13 ILE A 40 6.933 9.060 4.359 1.00 62.32 H new ATOM 642 N ALA A 41 5.673 4.913 0.734 1.00 2.35 N ATOM 643 CA ALA A 41 4.809 4.916 -0.426 1.00 62.30 C ATOM 644 C ALA A 41 3.368 4.874 0.034 1.00 43.20 C ATOM 645 O ALA A 41 3.001 4.011 0.832 1.00 42.44 O ATOM 646 CB ALA A 41 5.098 3.740 -1.352 1.00 15.45 C ATOM 0 H ALA A 41 5.293 4.400 1.529 1.00 2.35 H new ATOM 0 HA ALA A 41 4.997 5.828 -0.993 1.00 62.30 H new ATOM 0 HB1 ALA A 41 4.428 3.780 -2.210 1.00 15.45 H new ATOM 0 HB2 ALA A 41 6.131 3.793 -1.696 1.00 15.45 H new ATOM 0 HB3 ALA A 41 4.942 2.806 -0.813 1.00 15.45 H new ATOM 652 N PHE A 42 2.580 5.822 -0.458 1.00 44.25 N ATOM 653 CA PHE A 42 1.176 5.932 -0.133 1.00 22.40 C ATOM 654 C PHE A 42 0.407 5.116 -1.153 1.00 74.45 C ATOM 655 O PHE A 42 0.710 5.192 -2.346 1.00 73.42 O ATOM 656 CB PHE A 42 0.755 7.405 -0.197 1.00 23.21 C ATOM 657 CG PHE A 42 1.512 8.263 0.793 1.00 31.05 C ATOM 658 CD1 PHE A 42 1.131 8.244 2.146 1.00 42.50 C ATOM 659 CD2 PHE A 42 2.647 8.995 0.391 1.00 1.55 C ATOM 660 CE1 PHE A 42 1.877 8.959 3.094 1.00 12.32 C ATOM 661 CE2 PHE A 42 3.398 9.702 1.347 1.00 3.32 C ATOM 662 CZ PHE A 42 3.011 9.690 2.697 1.00 20.45 C ATOM 0 H PHE A 42 2.909 6.542 -1.101 1.00 44.25 H new ATOM 0 HA PHE A 42 0.973 5.562 0.872 1.00 22.40 H new ATOM 0 HB2 PHE A 42 0.922 7.785 -1.205 1.00 23.21 H new ATOM 0 HB3 PHE A 42 -0.314 7.484 0.001 1.00 23.21 H new ATOM 0 HD1 PHE A 42 0.264 7.679 2.455 1.00 42.50 H new ATOM 0 HD2 PHE A 42 2.939 9.013 -0.649 1.00 1.55 H new ATOM 0 HE1 PHE A 42 1.580 8.948 4.132 1.00 12.32 H new ATOM 0 HE2 PHE A 42 4.274 10.255 1.042 1.00 3.32 H new ATOM 0 HZ PHE A 42 3.583 10.241 3.429 1.00 20.45 H new ATOM 672 N LEU A 43 -0.571 4.340 -0.698 1.00 61.41 N ATOM 673 CA LEU A 43 -1.423 3.521 -1.542 1.00 62.31 C ATOM 674 C LEU A 43 -2.840 3.901 -1.202 1.00 51.13 C ATOM 675 O LEU A 43 -3.218 3.901 -0.033 1.00 30.24 O ATOM 676 CB LEU A 43 -1.191 2.021 -1.364 1.00 24.23 C ATOM 677 CG LEU A 43 0.069 1.591 -2.122 1.00 42.55 C ATOM 678 CD1 LEU A 43 1.294 1.511 -1.220 1.00 45.32 C ATOM 679 CD2 LEU A 43 -0.150 0.237 -2.787 1.00 22.00 C ATOM 0 H LEU A 43 -0.796 4.264 0.294 1.00 61.41 H new ATOM 0 HA LEU A 43 -1.193 3.709 -2.591 1.00 62.31 H new ATOM 0 HB2 LEU A 43 -1.087 1.784 -0.305 1.00 24.23 H new ATOM 0 HB3 LEU A 43 -2.054 1.465 -1.732 1.00 24.23 H new ATOM 0 HG LEU A 43 0.257 2.356 -2.876 1.00 42.55 H new ATOM 0 HD11 LEU A 43 2.159 1.202 -1.807 1.00 45.32 H new ATOM 0 HD12 LEU A 43 1.486 2.489 -0.779 1.00 45.32 H new ATOM 0 HD13 LEU A 43 1.115 0.784 -0.427 1.00 45.32 H new ATOM 0 HD21 LEU A 43 0.753 -0.056 -3.322 1.00 22.00 H new ATOM 0 HD22 LEU A 43 -0.379 -0.509 -2.026 1.00 22.00 H new ATOM 0 HD23 LEU A 43 -0.981 0.307 -3.489 1.00 22.00 H new ATOM 691 N GLU A 44 -3.576 4.303 -2.224 1.00 42.41 N ATOM 692 CA GLU A 44 -4.956 4.730 -2.144 1.00 21.15 C ATOM 693 C GLU A 44 -5.842 3.538 -2.470 1.00 41.55 C ATOM 694 O GLU A 44 -5.515 2.765 -3.370 1.00 52.34 O ATOM 695 CB GLU A 44 -5.155 5.836 -3.190 1.00 65.14 C ATOM 696 CG GLU A 44 -4.427 7.123 -2.780 1.00 44.10 C ATOM 697 CD GLU A 44 -4.227 8.088 -3.945 1.00 72.41 C ATOM 698 OE1 GLU A 44 -5.233 8.580 -4.505 1.00 73.42 O ATOM 699 OE2 GLU A 44 -3.077 8.517 -4.192 1.00 24.51 O ATOM 0 H GLU A 44 -3.208 4.341 -3.174 1.00 42.41 H new ATOM 0 HA GLU A 44 -5.208 5.104 -1.152 1.00 21.15 H new ATOM 0 HB2 GLU A 44 -4.784 5.497 -4.157 1.00 65.14 H new ATOM 0 HB3 GLU A 44 -6.219 6.039 -3.311 1.00 65.14 H new ATOM 0 HG2 GLU A 44 -4.995 7.622 -1.995 1.00 44.10 H new ATOM 0 HG3 GLU A 44 -3.456 6.866 -2.356 1.00 44.10 H new ATOM 706 N PHE A 45 -6.985 3.415 -1.803 1.00 13.23 N ATOM 707 CA PHE A 45 -7.940 2.337 -2.019 1.00 62.55 C ATOM 708 C PHE A 45 -9.327 2.969 -2.055 1.00 4.42 C ATOM 709 O PHE A 45 -9.818 3.450 -1.033 1.00 30.03 O ATOM 710 CB PHE A 45 -7.818 1.269 -0.923 1.00 73.40 C ATOM 711 CG PHE A 45 -6.556 0.432 -0.988 1.00 24.41 C ATOM 712 CD1 PHE A 45 -5.365 0.887 -0.390 1.00 60.12 C ATOM 713 CD2 PHE A 45 -6.574 -0.817 -1.638 1.00 52.34 C ATOM 714 CE1 PHE A 45 -4.201 0.100 -0.446 1.00 44.21 C ATOM 715 CE2 PHE A 45 -5.409 -1.599 -1.691 1.00 55.22 C ATOM 716 CZ PHE A 45 -4.220 -1.145 -1.097 1.00 30.03 C ATOM 0 H PHE A 45 -7.278 4.076 -1.083 1.00 13.23 H new ATOM 0 HA PHE A 45 -7.744 1.822 -2.960 1.00 62.55 H new ATOM 0 HB2 PHE A 45 -7.862 1.760 0.049 1.00 73.40 H new ATOM 0 HB3 PHE A 45 -8.681 0.606 -0.984 1.00 73.40 H new ATOM 0 HD1 PHE A 45 -5.346 1.843 0.113 1.00 60.12 H new ATOM 0 HD2 PHE A 45 -7.485 -1.174 -2.096 1.00 52.34 H new ATOM 0 HE1 PHE A 45 -3.290 0.454 0.013 1.00 44.21 H new ATOM 0 HE2 PHE A 45 -5.427 -2.556 -2.192 1.00 55.22 H new ATOM 0 HZ PHE A 45 -3.326 -1.749 -1.140 1.00 30.03 H new ATOM 726 N ASP A 46 -9.916 3.047 -3.250 1.00 33.11 N ATOM 727 CA ASP A 46 -11.238 3.626 -3.472 1.00 1.51 C ATOM 728 C ASP A 46 -12.319 2.758 -2.827 1.00 12.31 C ATOM 729 O ASP A 46 -12.470 1.576 -3.143 1.00 20.03 O ATOM 730 CB ASP A 46 -11.491 3.886 -4.960 1.00 35.25 C ATOM 731 CG ASP A 46 -12.726 4.772 -5.117 1.00 1.34 C ATOM 732 OD1 ASP A 46 -13.809 4.370 -4.661 1.00 35.13 O ATOM 733 OD2 ASP A 46 -12.604 5.908 -5.631 1.00 23.12 O ATOM 0 H ASP A 46 -9.478 2.703 -4.104 1.00 33.11 H new ATOM 0 HA ASP A 46 -11.279 4.600 -2.984 1.00 1.51 H new ATOM 0 HB2 ASP A 46 -10.623 4.370 -5.409 1.00 35.25 H new ATOM 0 HB3 ASP A 46 -11.637 2.942 -5.486 1.00 35.25 H new ATOM 738 N ALA A 47 -13.010 3.332 -1.846 1.00 64.20 N ATOM 739 CA ALA A 47 -14.078 2.730 -1.075 1.00 31.11 C ATOM 740 C ALA A 47 -15.378 2.636 -1.868 1.00 4.12 C ATOM 741 O ALA A 47 -16.193 1.749 -1.606 1.00 61.44 O ATOM 742 CB ALA A 47 -14.270 3.538 0.209 1.00 54.23 C ATOM 0 H ALA A 47 -12.822 4.291 -1.555 1.00 64.20 H new ATOM 0 HA ALA A 47 -13.799 1.706 -0.828 1.00 31.11 H new ATOM 0 HB1 ALA A 47 -15.072 3.096 0.800 1.00 54.23 H new ATOM 0 HB2 ALA A 47 -13.346 3.529 0.786 1.00 54.23 H new ATOM 0 HB3 ALA A 47 -14.530 4.566 -0.043 1.00 54.23 H new ATOM 748 N ASP A 48 -15.624 3.574 -2.781 1.00 21.32 N ATOM 749 CA ASP A 48 -16.816 3.575 -3.620 1.00 63.02 C ATOM 750 C ASP A 48 -16.741 2.433 -4.627 1.00 21.34 C ATOM 751 O ASP A 48 -17.788 1.903 -5.008 1.00 12.33 O ATOM 752 CB ASP A 48 -17.025 4.902 -4.337 1.00 43.43 C ATOM 753 CG ASP A 48 -18.359 4.887 -5.062 1.00 45.54 C ATOM 754 OD1 ASP A 48 -19.405 5.061 -4.391 1.00 65.54 O ATOM 755 OD2 ASP A 48 -18.379 4.733 -6.304 1.00 4.55 O ATOM 0 H ASP A 48 -14.997 4.358 -2.959 1.00 21.32 H new ATOM 0 HA ASP A 48 -17.676 3.432 -2.965 1.00 63.02 H new ATOM 0 HB2 ASP A 48 -16.999 5.722 -3.619 1.00 43.43 H new ATOM 0 HB3 ASP A 48 -16.216 5.074 -5.047 1.00 43.43 H new ATOM 760 N LYS A 49 -15.528 1.938 -4.925 1.00 31.35 N ATOM 761 CA LYS A 49 -15.344 0.837 -5.869 1.00 5.32 C ATOM 762 C LYS A 49 -16.085 -0.391 -5.349 1.00 45.02 C ATOM 763 O LYS A 49 -16.641 -1.141 -6.148 1.00 3.04 O ATOM 764 CB LYS A 49 -13.848 0.517 -6.067 1.00 73.44 C ATOM 765 CG LYS A 49 -13.439 0.317 -7.534 1.00 61.42 C ATOM 766 CD LYS A 49 -14.252 -0.727 -8.313 1.00 11.20 C ATOM 767 CE LYS A 49 -13.859 -0.675 -9.793 1.00 74.33 C ATOM 768 NZ LYS A 49 -14.929 -1.206 -10.660 1.00 64.33 N ATOM 0 H LYS A 49 -14.660 2.289 -4.520 1.00 31.35 H new ATOM 0 HA LYS A 49 -15.748 1.130 -6.838 1.00 5.32 H new ATOM 0 HB2 LYS A 49 -13.255 1.327 -5.643 1.00 73.44 H new ATOM 0 HB3 LYS A 49 -13.603 -0.385 -5.506 1.00 73.44 H new ATOM 0 HG2 LYS A 49 -13.522 1.274 -8.049 1.00 61.42 H new ATOM 0 HG3 LYS A 49 -12.388 0.029 -7.563 1.00 61.42 H new ATOM 0 HD2 LYS A 49 -14.067 -1.723 -7.911 1.00 11.20 H new ATOM 0 HD3 LYS A 49 -15.318 -0.531 -8.201 1.00 11.20 H new ATOM 0 HE2 LYS A 49 -13.639 0.355 -10.075 1.00 74.33 H new ATOM 0 HE3 LYS A 49 -12.946 -1.250 -9.948 1.00 74.33 H new ATOM 0 HZ1 LYS A 49 -14.628 -1.155 -11.654 1.00 64.33 H new ATOM 0 HZ2 LYS A 49 -15.122 -2.196 -10.407 1.00 64.33 H new ATOM 0 HZ3 LYS A 49 -15.793 -0.641 -10.531 1.00 64.33 H new ATOM 782 N ASP A 50 -16.115 -0.608 -4.033 1.00 3.14 N ATOM 783 CA ASP A 50 -16.827 -1.722 -3.421 1.00 55.24 C ATOM 784 C ASP A 50 -17.027 -1.430 -1.938 1.00 12.05 C ATOM 785 O ASP A 50 -16.133 -1.688 -1.127 1.00 60.02 O ATOM 786 CB ASP A 50 -16.152 -3.082 -3.641 1.00 23.31 C ATOM 787 CG ASP A 50 -17.174 -4.184 -3.347 1.00 53.42 C ATOM 788 OD1 ASP A 50 -17.957 -4.068 -2.379 1.00 62.00 O ATOM 789 OD2 ASP A 50 -17.275 -5.148 -4.134 1.00 21.54 O ATOM 0 H ASP A 50 -15.640 -0.007 -3.359 1.00 3.14 H new ATOM 0 HA ASP A 50 -17.794 -1.806 -3.917 1.00 55.24 H new ATOM 0 HB2 ASP A 50 -15.790 -3.164 -4.666 1.00 23.31 H new ATOM 0 HB3 ASP A 50 -15.285 -3.185 -2.988 1.00 23.31 H new ATOM 794 N ARG A 51 -18.200 -0.901 -1.571 1.00 40.24 N ATOM 795 CA ARG A 51 -18.541 -0.556 -0.191 1.00 42.30 C ATOM 796 C ARG A 51 -18.397 -1.723 0.766 1.00 4.34 C ATOM 797 O ARG A 51 -18.117 -1.473 1.939 1.00 10.00 O ATOM 798 CB ARG A 51 -19.996 -0.060 -0.090 1.00 23.12 C ATOM 799 CG ARG A 51 -20.223 0.842 1.144 1.00 55.14 C ATOM 800 CD ARG A 51 -21.409 1.805 0.973 1.00 4.11 C ATOM 801 NE ARG A 51 -22.705 1.106 0.974 1.00 45.54 N ATOM 802 CZ ARG A 51 -23.741 1.318 0.153 1.00 74.35 C ATOM 803 NH1 ARG A 51 -23.705 2.264 -0.779 1.00 12.21 N ATOM 804 NH2 ARG A 51 -24.828 0.566 0.264 1.00 5.31 N ATOM 0 H ARG A 51 -18.947 -0.699 -2.235 1.00 40.24 H new ATOM 0 HA ARG A 51 -17.836 0.226 0.091 1.00 42.30 H new ATOM 0 HB2 ARG A 51 -20.253 0.493 -0.994 1.00 23.12 H new ATOM 0 HB3 ARG A 51 -20.667 -0.917 -0.039 1.00 23.12 H new ATOM 0 HG2 ARG A 51 -20.394 0.215 2.019 1.00 55.14 H new ATOM 0 HG3 ARG A 51 -19.318 1.419 1.337 1.00 55.14 H new ATOM 0 HD2 ARG A 51 -21.395 2.540 1.778 1.00 4.11 H new ATOM 0 HD3 ARG A 51 -21.296 2.354 0.038 1.00 4.11 H new ATOM 0 HE ARG A 51 -22.827 0.379 1.679 1.00 45.54 H new ATOM 0 HH11 ARG A 51 -22.875 2.848 -0.881 1.00 12.21 H new ATOM 0 HH12 ARG A 51 -24.507 2.406 -1.393 1.00 12.21 H new ATOM 0 HH21 ARG A 51 -24.870 -0.168 0.971 1.00 5.31 H new ATOM 0 HH22 ARG A 51 -25.621 0.722 -0.358 1.00 5.31 H new ATOM 818 N THR A 52 -18.590 -2.959 0.309 1.00 22.32 N ATOM 819 CA THR A 52 -18.490 -4.120 1.172 1.00 13.51 C ATOM 820 C THR A 52 -17.267 -4.990 0.856 1.00 61.20 C ATOM 821 O THR A 52 -17.102 -6.044 1.471 1.00 0.54 O ATOM 822 CB THR A 52 -19.846 -4.845 1.259 1.00 40.14 C ATOM 823 OG1 THR A 52 -20.423 -5.132 0.003 1.00 24.21 O ATOM 824 CG2 THR A 52 -20.850 -3.983 2.040 1.00 74.51 C ATOM 0 H THR A 52 -18.818 -3.176 -0.661 1.00 22.32 H new ATOM 0 HA THR A 52 -18.282 -3.795 2.191 1.00 13.51 H new ATOM 0 HB THR A 52 -19.639 -5.791 1.759 1.00 40.14 H new ATOM 0 HG1 THR A 52 -21.278 -5.592 0.133 1.00 24.21 H new ATOM 0 HG21 THR A 52 -21.807 -4.502 2.098 1.00 74.51 H new ATOM 0 HG22 THR A 52 -20.472 -3.806 3.047 1.00 74.51 H new ATOM 0 HG23 THR A 52 -20.984 -3.029 1.530 1.00 74.51 H new ATOM 832 N GLY A 53 -16.366 -4.544 -0.028 1.00 35.41 N ATOM 833 CA GLY A 53 -15.143 -5.246 -0.423 1.00 70.40 C ATOM 834 C GLY A 53 -13.880 -4.463 -0.055 1.00 11.24 C ATOM 835 O GLY A 53 -12.806 -5.047 0.084 1.00 62.51 O ATOM 0 H GLY A 53 -16.475 -3.649 -0.505 1.00 35.41 H new ATOM 0 HA2 GLY A 53 -15.116 -6.223 0.059 1.00 70.40 H new ATOM 0 HA3 GLY A 53 -15.159 -5.422 -1.499 1.00 70.40 H new ATOM 839 N ILE A 54 -13.998 -3.147 0.155 1.00 53.35 N ATOM 840 CA ILE A 54 -12.901 -2.254 0.517 1.00 64.32 C ATOM 841 C ILE A 54 -12.160 -2.739 1.763 1.00 22.45 C ATOM 842 O ILE A 54 -10.933 -2.673 1.819 1.00 54.41 O ATOM 843 CB ILE A 54 -13.436 -0.814 0.670 1.00 13.53 C ATOM 844 CG1 ILE A 54 -12.341 0.196 1.069 1.00 13.51 C ATOM 845 CG2 ILE A 54 -14.608 -0.674 1.664 1.00 24.21 C ATOM 846 CD1 ILE A 54 -11.154 0.279 0.109 1.00 43.31 C ATOM 0 H ILE A 54 -14.892 -2.662 0.074 1.00 53.35 H new ATOM 0 HA ILE A 54 -12.163 -2.259 -0.285 1.00 64.32 H new ATOM 0 HB ILE A 54 -13.805 -0.581 -0.329 1.00 13.53 H new ATOM 0 HG12 ILE A 54 -12.793 1.185 1.150 1.00 13.51 H new ATOM 0 HG13 ILE A 54 -11.970 -0.067 2.059 1.00 13.51 H new ATOM 0 HG21 ILE A 54 -14.923 0.369 1.711 1.00 24.21 H new ATOM 0 HG22 ILE A 54 -15.443 -1.290 1.331 1.00 24.21 H new ATOM 0 HG23 ILE A 54 -14.287 -1.001 2.653 1.00 24.21 H new ATOM 0 HD11 ILE A 54 -10.440 1.016 0.476 1.00 43.31 H new ATOM 0 HD12 ILE A 54 -10.670 -0.695 0.044 1.00 43.31 H new ATOM 0 HD13 ILE A 54 -11.505 0.576 -0.879 1.00 43.31 H new ATOM 858 N GLN A 55 -12.894 -3.244 2.754 1.00 63.34 N ATOM 859 CA GLN A 55 -12.297 -3.733 3.985 1.00 42.55 C ATOM 860 C GLN A 55 -11.372 -4.909 3.664 1.00 11.12 C ATOM 861 O GLN A 55 -10.176 -4.859 3.938 1.00 14.43 O ATOM 862 CB GLN A 55 -13.381 -4.136 5.004 1.00 64.33 C ATOM 863 CG GLN A 55 -13.007 -3.881 6.465 1.00 32.44 C ATOM 864 CD GLN A 55 -11.518 -3.994 6.769 1.00 13.35 C ATOM 865 OE1 GLN A 55 -10.835 -2.981 6.896 1.00 4.34 O ATOM 866 NE2 GLN A 55 -10.982 -5.198 6.824 1.00 11.43 N ATOM 0 H GLN A 55 -13.910 -3.323 2.722 1.00 63.34 H new ATOM 0 HA GLN A 55 -11.711 -2.935 4.441 1.00 42.55 H new ATOM 0 HB2 GLN A 55 -14.296 -3.590 4.776 1.00 64.33 H new ATOM 0 HB3 GLN A 55 -13.603 -5.196 4.879 1.00 64.33 H new ATOM 0 HG2 GLN A 55 -13.347 -2.884 6.744 1.00 32.44 H new ATOM 0 HG3 GLN A 55 -13.547 -4.589 7.093 1.00 32.44 H new ATOM 0 HE21 GLN A 55 -11.571 -6.024 6.716 1.00 11.43 H new ATOM 0 HE22 GLN A 55 -9.979 -5.303 6.975 1.00 11.43 H new ATOM 875 N ARG A 56 -11.903 -5.967 3.046 1.00 72.23 N ATOM 876 CA ARG A 56 -11.127 -7.155 2.699 1.00 52.22 C ATOM 877 C ARG A 56 -9.937 -6.807 1.806 1.00 72.03 C ATOM 878 O ARG A 56 -8.903 -7.466 1.914 1.00 34.50 O ATOM 879 CB ARG A 56 -12.051 -8.223 2.101 1.00 24.23 C ATOM 880 CG ARG A 56 -12.900 -8.861 3.220 1.00 41.32 C ATOM 881 CD ARG A 56 -12.571 -10.344 3.426 1.00 24.14 C ATOM 882 NE ARG A 56 -13.247 -11.178 2.423 1.00 54.04 N ATOM 883 CZ ARG A 56 -12.828 -12.324 1.878 1.00 63.33 C ATOM 884 NH1 ARG A 56 -11.626 -12.832 2.148 1.00 65.10 N ATOM 885 NH2 ARG A 56 -13.631 -12.975 1.048 1.00 10.13 N ATOM 0 H ARG A 56 -12.884 -6.022 2.773 1.00 72.23 H new ATOM 0 HA ARG A 56 -10.691 -7.578 3.604 1.00 52.22 H new ATOM 0 HB2 ARG A 56 -12.700 -7.776 1.348 1.00 24.23 H new ATOM 0 HB3 ARG A 56 -11.460 -8.989 1.598 1.00 24.23 H new ATOM 0 HG2 ARG A 56 -12.733 -8.321 4.152 1.00 41.32 H new ATOM 0 HG3 ARG A 56 -13.957 -8.756 2.976 1.00 41.32 H new ATOM 0 HD2 ARG A 56 -11.493 -10.493 3.362 1.00 24.14 H new ATOM 0 HD3 ARG A 56 -12.876 -10.652 4.426 1.00 24.14 H new ATOM 0 HE ARG A 56 -14.153 -10.838 2.101 1.00 54.04 H new ATOM 0 HH11 ARG A 56 -10.998 -12.344 2.786 1.00 65.10 H new ATOM 0 HH12 ARG A 56 -11.334 -13.709 1.716 1.00 65.10 H new ATOM 0 HH21 ARG A 56 -14.555 -12.600 0.833 1.00 10.13 H new ATOM 0 HH22 ARG A 56 -13.325 -13.851 0.624 1.00 10.13 H new ATOM 899 N ARG A 57 -10.059 -5.794 0.944 1.00 53.55 N ATOM 900 CA ARG A 57 -8.982 -5.323 0.073 1.00 21.24 C ATOM 901 C ARG A 57 -7.877 -4.775 0.977 1.00 12.33 C ATOM 902 O ARG A 57 -6.721 -5.174 0.846 1.00 43.31 O ATOM 903 CB ARG A 57 -9.523 -4.235 -0.870 1.00 1.01 C ATOM 904 CG ARG A 57 -10.268 -4.790 -2.094 1.00 61.44 C ATOM 905 CD ARG A 57 -11.032 -3.651 -2.782 1.00 53.12 C ATOM 906 NE ARG A 57 -11.206 -3.888 -4.226 1.00 45.44 N ATOM 907 CZ ARG A 57 -10.992 -2.975 -5.184 1.00 72.33 C ATOM 908 NH1 ARG A 57 -10.916 -1.686 -4.879 1.00 73.04 N ATOM 909 NH2 ARG A 57 -10.849 -3.350 -6.450 1.00 64.21 N ATOM 0 H ARG A 57 -10.926 -5.269 0.831 1.00 53.55 H new ATOM 0 HA ARG A 57 -8.587 -6.128 -0.547 1.00 21.24 H new ATOM 0 HB2 ARG A 57 -10.196 -3.584 -0.311 1.00 1.01 H new ATOM 0 HB3 ARG A 57 -8.692 -3.617 -1.211 1.00 1.01 H new ATOM 0 HG2 ARG A 57 -9.561 -5.242 -2.790 1.00 61.44 H new ATOM 0 HG3 ARG A 57 -10.960 -5.575 -1.788 1.00 61.44 H new ATOM 0 HD2 ARG A 57 -12.010 -3.538 -2.314 1.00 53.12 H new ATOM 0 HD3 ARG A 57 -10.496 -2.714 -2.632 1.00 53.12 H new ATOM 0 HE ARG A 57 -11.512 -4.816 -4.518 1.00 45.44 H new ATOM 0 HH11 ARG A 57 -11.021 -1.384 -3.910 1.00 73.04 H new ATOM 0 HH12 ARG A 57 -10.753 -0.997 -5.613 1.00 73.04 H new ATOM 0 HH21 ARG A 57 -10.902 -4.338 -6.698 1.00 64.21 H new ATOM 0 HH22 ARG A 57 -10.686 -2.650 -7.174 1.00 64.21 H new ATOM 923 N MET A 58 -8.223 -3.887 1.910 1.00 51.52 N ATOM 924 CA MET A 58 -7.278 -3.277 2.838 1.00 34.21 C ATOM 925 C MET A 58 -6.680 -4.292 3.813 1.00 51.31 C ATOM 926 O MET A 58 -5.509 -4.163 4.154 1.00 5.23 O ATOM 927 CB MET A 58 -7.937 -2.085 3.540 1.00 11.34 C ATOM 928 CG MET A 58 -8.061 -0.961 2.500 1.00 63.02 C ATOM 929 SD MET A 58 -8.570 0.693 3.011 1.00 42.54 S ATOM 930 CE MET A 58 -9.791 0.449 4.316 1.00 3.51 C ATOM 0 H MET A 58 -9.183 -3.568 2.042 1.00 51.52 H new ATOM 0 HA MET A 58 -6.428 -2.901 2.270 1.00 34.21 H new ATOM 0 HB2 MET A 58 -8.918 -2.361 3.928 1.00 11.34 H new ATOM 0 HB3 MET A 58 -7.338 -1.759 4.390 1.00 11.34 H new ATOM 0 HG2 MET A 58 -7.092 -0.865 2.011 1.00 63.02 H new ATOM 0 HG3 MET A 58 -8.769 -1.298 1.742 1.00 63.02 H new ATOM 0 HE1 MET A 58 -10.050 1.412 4.757 1.00 3.51 H new ATOM 0 HE2 MET A 58 -10.686 -0.010 3.896 1.00 3.51 H new ATOM 0 HE3 MET A 58 -9.376 -0.202 5.085 1.00 3.51 H new ATOM 940 N ASP A 59 -7.400 -5.351 4.189 1.00 63.54 N ATOM 941 CA ASP A 59 -6.877 -6.382 5.097 1.00 33.44 C ATOM 942 C ASP A 59 -5.652 -7.035 4.452 1.00 35.25 C ATOM 943 O ASP A 59 -4.675 -7.354 5.129 1.00 35.13 O ATOM 944 CB ASP A 59 -7.898 -7.496 5.336 1.00 30.31 C ATOM 945 CG ASP A 59 -8.728 -7.379 6.613 1.00 33.04 C ATOM 946 OD1 ASP A 59 -8.550 -6.437 7.418 1.00 21.13 O ATOM 947 OD2 ASP A 59 -9.585 -8.268 6.822 1.00 73.10 O ATOM 0 H ASP A 59 -8.356 -5.520 3.877 1.00 63.54 H new ATOM 0 HA ASP A 59 -6.638 -5.896 6.043 1.00 33.44 H new ATOM 0 HB2 ASP A 59 -8.579 -7.527 4.485 1.00 30.31 H new ATOM 0 HB3 ASP A 59 -7.369 -8.449 5.356 1.00 30.31 H new ATOM 952 N ILE A 60 -5.718 -7.264 3.134 1.00 74.23 N ATOM 953 CA ILE A 60 -4.630 -7.860 2.369 1.00 32.40 C ATOM 954 C ILE A 60 -3.458 -6.878 2.381 1.00 1.21 C ATOM 955 O ILE A 60 -2.312 -7.312 2.446 1.00 22.11 O ATOM 956 CB ILE A 60 -5.075 -8.187 0.927 1.00 32.45 C ATOM 957 CG1 ILE A 60 -6.241 -9.191 0.872 1.00 62.35 C ATOM 958 CG2 ILE A 60 -3.901 -8.725 0.087 1.00 34.42 C ATOM 959 CD1 ILE A 60 -7.012 -9.096 -0.454 1.00 63.21 C ATOM 0 H ILE A 60 -6.537 -7.037 2.570 1.00 74.23 H new ATOM 0 HA ILE A 60 -4.328 -8.805 2.821 1.00 32.40 H new ATOM 0 HB ILE A 60 -5.425 -7.244 0.506 1.00 32.45 H new ATOM 0 HG12 ILE A 60 -5.856 -10.203 0.997 1.00 62.35 H new ATOM 0 HG13 ILE A 60 -6.922 -9.004 1.703 1.00 62.35 H new ATOM 0 HG21 ILE A 60 -4.247 -8.946 -0.923 1.00 34.42 H new ATOM 0 HG22 ILE A 60 -3.111 -7.975 0.044 1.00 34.42 H new ATOM 0 HG23 ILE A 60 -3.513 -9.635 0.545 1.00 34.42 H new ATOM 0 HD11 ILE A 60 -7.827 -9.820 -0.454 1.00 63.21 H new ATOM 0 HD12 ILE A 60 -7.420 -8.091 -0.567 1.00 63.21 H new ATOM 0 HD13 ILE A 60 -6.337 -9.309 -1.283 1.00 63.21 H new ATOM 971 N ALA A 61 -3.715 -5.570 2.273 1.00 31.14 N ATOM 972 CA ALA A 61 -2.649 -4.582 2.298 1.00 71.20 C ATOM 973 C ALA A 61 -1.975 -4.634 3.672 1.00 62.50 C ATOM 974 O ALA A 61 -0.747 -4.644 3.741 1.00 13.25 O ATOM 975 CB ALA A 61 -3.188 -3.182 1.978 1.00 74.04 C ATOM 0 H ALA A 61 -4.651 -5.179 2.168 1.00 31.14 H new ATOM 0 HA ALA A 61 -1.911 -4.810 1.529 1.00 71.20 H new ATOM 0 HB1 ALA A 61 -2.370 -2.462 2.004 1.00 74.04 H new ATOM 0 HB2 ALA A 61 -3.639 -3.184 0.986 1.00 74.04 H new ATOM 0 HB3 ALA A 61 -3.939 -2.904 2.717 1.00 74.04 H new ATOM 981 N LEU A 62 -2.754 -4.724 4.759 1.00 22.45 N ATOM 982 CA LEU A 62 -2.202 -4.778 6.116 1.00 54.25 C ATOM 983 C LEU A 62 -1.349 -6.030 6.318 1.00 35.42 C ATOM 984 O LEU A 62 -0.364 -5.997 7.056 1.00 33.44 O ATOM 985 CB LEU A 62 -3.325 -4.717 7.163 1.00 63.41 C ATOM 986 CG LEU A 62 -3.941 -3.317 7.338 1.00 65.14 C ATOM 987 CD1 LEU A 62 -5.274 -3.438 8.079 1.00 22.43 C ATOM 988 CD2 LEU A 62 -3.012 -2.385 8.129 1.00 52.20 C ATOM 0 H LEU A 62 -3.773 -4.761 4.722 1.00 22.45 H new ATOM 0 HA LEU A 62 -1.559 -3.908 6.247 1.00 54.25 H new ATOM 0 HB2 LEU A 62 -4.112 -5.416 6.879 1.00 63.41 H new ATOM 0 HB3 LEU A 62 -2.932 -5.053 8.123 1.00 63.41 H new ATOM 0 HG LEU A 62 -4.091 -2.890 6.346 1.00 65.14 H new ATOM 0 HD11 LEU A 62 -5.712 -2.448 8.204 1.00 22.43 H new ATOM 0 HD12 LEU A 62 -5.954 -4.066 7.504 1.00 22.43 H new ATOM 0 HD13 LEU A 62 -5.107 -3.887 9.058 1.00 22.43 H new ATOM 0 HD21 LEU A 62 -3.480 -1.406 8.232 1.00 52.20 H new ATOM 0 HD22 LEU A 62 -2.830 -2.806 9.118 1.00 52.20 H new ATOM 0 HD23 LEU A 62 -2.065 -2.280 7.599 1.00 52.20 H new ATOM 1000 N LEU A 63 -1.676 -7.133 5.640 1.00 12.10 N ATOM 1001 CA LEU A 63 -0.945 -8.396 5.732 1.00 4.12 C ATOM 1002 C LEU A 63 0.492 -8.315 5.212 1.00 61.41 C ATOM 1003 O LEU A 63 1.234 -9.295 5.331 1.00 54.41 O ATOM 1004 CB LEU A 63 -1.697 -9.488 4.956 1.00 33.40 C ATOM 1005 CG LEU A 63 -2.578 -10.366 5.845 1.00 24.52 C ATOM 1006 CD1 LEU A 63 -3.401 -11.267 4.928 1.00 44.40 C ATOM 1007 CD2 LEU A 63 -1.750 -11.257 6.779 1.00 72.21 C ATOM 0 H LEU A 63 -2.470 -7.172 5.001 1.00 12.10 H new ATOM 0 HA LEU A 63 -0.886 -8.637 6.793 1.00 4.12 H new ATOM 0 HB2 LEU A 63 -2.317 -9.019 4.192 1.00 33.40 H new ATOM 0 HB3 LEU A 63 -0.974 -10.118 4.437 1.00 33.40 H new ATOM 0 HG LEU A 63 -3.201 -9.721 6.464 1.00 24.52 H new ATOM 0 HD11 LEU A 63 -4.043 -11.909 5.530 1.00 44.40 H new ATOM 0 HD12 LEU A 63 -4.016 -10.653 4.271 1.00 44.40 H new ATOM 0 HD13 LEU A 63 -2.732 -11.883 4.328 1.00 44.40 H new ATOM 0 HD21 LEU A 63 -2.418 -11.863 7.391 1.00 72.21 H new ATOM 0 HD22 LEU A 63 -1.110 -11.910 6.186 1.00 72.21 H new ATOM 0 HD23 LEU A 63 -1.133 -10.633 7.425 1.00 72.21 H new ATOM 1019 N GLN A 64 0.894 -7.195 4.612 1.00 33.41 N ATOM 1020 CA GLN A 64 2.239 -7.015 4.087 1.00 75.11 C ATOM 1021 C GLN A 64 3.155 -6.339 5.130 1.00 72.45 C ATOM 1022 O GLN A 64 4.338 -6.121 4.858 1.00 43.40 O ATOM 1023 CB GLN A 64 2.178 -6.287 2.731 1.00 13.42 C ATOM 1024 CG GLN A 64 1.039 -6.759 1.797 1.00 71.32 C ATOM 1025 CD GLN A 64 1.012 -8.262 1.529 1.00 34.22 C ATOM 1026 OE1 GLN A 64 2.005 -8.868 1.145 1.00 24.15 O ATOM 1027 NE2 GLN A 64 -0.130 -8.903 1.706 1.00 63.52 N ATOM 0 H GLN A 64 0.289 -6.385 4.478 1.00 33.41 H new ATOM 0 HA GLN A 64 2.696 -7.986 3.895 1.00 75.11 H new ATOM 0 HB2 GLN A 64 2.062 -5.218 2.912 1.00 13.42 H new ATOM 0 HB3 GLN A 64 3.130 -6.422 2.218 1.00 13.42 H new ATOM 0 HG2 GLN A 64 0.085 -6.465 2.234 1.00 71.32 H new ATOM 0 HG3 GLN A 64 1.129 -6.236 0.845 1.00 71.32 H new ATOM 0 HE21 GLN A 64 -0.955 -8.396 2.026 1.00 63.52 H new ATOM 0 HE22 GLN A 64 -0.186 -9.905 1.523 1.00 63.52 H new ATOM 1036 N HIS A 65 2.638 -6.005 6.320 1.00 25.02 N ATOM 1037 CA HIS A 65 3.363 -5.375 7.416 1.00 1.35 C ATOM 1038 C HIS A 65 4.506 -6.274 7.863 1.00 43.45 C ATOM 1039 O HIS A 65 4.288 -7.380 8.363 1.00 71.01 O ATOM 1040 CB HIS A 65 2.405 -5.091 8.575 1.00 23.33 C ATOM 1041 CG HIS A 65 2.950 -4.214 9.664 1.00 1.11 C ATOM 1042 ND1 HIS A 65 4.064 -3.377 9.560 1.00 63.11 N ATOM 1043 CD2 HIS A 65 2.281 -3.942 10.819 1.00 21.35 C ATOM 1044 CE1 HIS A 65 4.045 -2.633 10.680 1.00 22.32 C ATOM 1045 NE2 HIS A 65 2.990 -2.947 11.446 1.00 34.43 N ATOM 0 H HIS A 65 1.659 -6.177 6.549 1.00 25.02 H new ATOM 0 HA HIS A 65 3.784 -4.428 7.078 1.00 1.35 H new ATOM 0 HB2 HIS A 65 1.505 -4.625 8.174 1.00 23.33 H new ATOM 0 HB3 HIS A 65 2.103 -6.041 9.015 1.00 23.33 H new ATOM 0 HD2 HIS A 65 1.375 -4.414 11.171 1.00 21.35 H new ATOM 0 HE1 HIS A 65 4.781 -1.883 10.929 1.00 22.32 H new ATOM 0 HE2 HIS A 65 2.754 -2.520 12.342 1.00 34.43 H new ATOM 1053 N GLY A 66 5.731 -5.816 7.630 1.00 23.01 N ATOM 1054 CA GLY A 66 6.954 -6.532 7.987 1.00 61.13 C ATOM 1055 C GLY A 66 7.526 -7.372 6.849 1.00 14.25 C ATOM 1056 O GLY A 66 8.473 -8.119 7.090 1.00 21.10 O ATOM 0 H GLY A 66 5.907 -4.918 7.179 1.00 23.01 H new ATOM 0 HA2 GLY A 66 7.706 -5.811 8.309 1.00 61.13 H new ATOM 0 HA3 GLY A 66 6.749 -7.181 8.839 1.00 61.13 H new ATOM 1060 N THR A 67 6.975 -7.314 5.635 1.00 21.14 N ATOM 1061 CA THR A 67 7.522 -8.101 4.535 1.00 23.23 C ATOM 1062 C THR A 67 8.922 -7.580 4.179 1.00 23.15 C ATOM 1063 O THR A 67 9.223 -6.393 4.338 1.00 70.33 O ATOM 1064 CB THR A 67 6.600 -8.060 3.299 1.00 2.04 C ATOM 1065 OG1 THR A 67 6.147 -6.756 3.003 1.00 71.31 O ATOM 1066 CG2 THR A 67 5.361 -8.937 3.443 1.00 55.22 C ATOM 0 H THR A 67 6.166 -6.741 5.394 1.00 21.14 H new ATOM 0 HA THR A 67 7.592 -9.140 4.856 1.00 23.23 H new ATOM 0 HB THR A 67 7.229 -8.438 2.493 1.00 2.04 H new ATOM 0 HG1 THR A 67 5.399 -6.527 3.594 1.00 71.31 H new ATOM 0 HG21 THR A 67 4.756 -8.863 2.540 1.00 55.22 H new ATOM 0 HG22 THR A 67 5.664 -9.973 3.592 1.00 55.22 H new ATOM 0 HG23 THR A 67 4.776 -8.603 4.300 1.00 55.22 H new ATOM 1074 N LEU A 68 9.808 -8.470 3.735 1.00 24.01 N ATOM 1075 CA LEU A 68 11.151 -8.107 3.317 1.00 60.14 C ATOM 1076 C LEU A 68 11.063 -7.885 1.813 1.00 1.40 C ATOM 1077 O LEU A 68 10.892 -8.843 1.059 1.00 25.53 O ATOM 1078 CB LEU A 68 12.182 -9.204 3.596 1.00 53.10 C ATOM 1079 CG LEU A 68 12.560 -9.397 5.072 1.00 64.35 C ATOM 1080 CD1 LEU A 68 13.489 -10.593 5.180 1.00 62.25 C ATOM 1081 CD2 LEU A 68 13.331 -8.206 5.640 1.00 13.21 C ATOM 0 H LEU A 68 9.608 -9.467 3.657 1.00 24.01 H new ATOM 0 HA LEU A 68 11.482 -7.229 3.871 1.00 60.14 H new ATOM 0 HB2 LEU A 68 11.795 -10.148 3.212 1.00 53.10 H new ATOM 0 HB3 LEU A 68 13.088 -8.978 3.034 1.00 53.10 H new ATOM 0 HG LEU A 68 11.630 -9.522 5.626 1.00 64.35 H new ATOM 0 HD11 LEU A 68 13.768 -10.744 6.223 1.00 62.25 H new ATOM 0 HD12 LEU A 68 12.982 -11.483 4.807 1.00 62.25 H new ATOM 0 HD13 LEU A 68 14.386 -10.412 4.588 1.00 62.25 H new ATOM 0 HD21 LEU A 68 13.573 -8.395 6.686 1.00 13.21 H new ATOM 0 HD22 LEU A 68 14.252 -8.065 5.074 1.00 13.21 H new ATOM 0 HD23 LEU A 68 12.719 -7.307 5.566 1.00 13.21 H new ATOM 1093 N LEU A 69 11.143 -6.637 1.378 1.00 22.00 N ATOM 1094 CA LEU A 69 11.103 -6.232 -0.025 1.00 3.44 C ATOM 1095 C LEU A 69 12.525 -5.821 -0.365 1.00 3.11 C ATOM 1096 O LEU A 69 13.057 -4.970 0.344 1.00 40.13 O ATOM 1097 CB LEU A 69 10.165 -5.027 -0.233 1.00 53.32 C ATOM 1098 CG LEU A 69 8.788 -5.404 -0.795 1.00 74.32 C ATOM 1099 CD1 LEU A 69 7.971 -4.121 -1.004 1.00 21.14 C ATOM 1100 CD2 LEU A 69 8.920 -6.195 -2.109 1.00 25.20 C ATOM 0 H LEU A 69 11.241 -5.846 2.014 1.00 22.00 H new ATOM 0 HA LEU A 69 10.732 -7.042 -0.653 1.00 3.44 H new ATOM 0 HB2 LEU A 69 10.030 -4.515 0.720 1.00 53.32 H new ATOM 0 HB3 LEU A 69 10.642 -4.320 -0.911 1.00 53.32 H new ATOM 0 HG LEU A 69 8.274 -6.051 -0.084 1.00 74.32 H new ATOM 0 HD11 LEU A 69 6.989 -4.376 -1.404 1.00 21.14 H new ATOM 0 HD12 LEU A 69 7.852 -3.606 -0.051 1.00 21.14 H new ATOM 0 HD13 LEU A 69 8.491 -3.469 -1.706 1.00 21.14 H new ATOM 0 HD21 LEU A 69 7.928 -6.448 -2.483 1.00 25.20 H new ATOM 0 HD22 LEU A 69 9.442 -5.588 -2.848 1.00 25.20 H new ATOM 0 HD23 LEU A 69 9.483 -7.110 -1.928 1.00 25.20 H new ATOM 1112 N LYS A 70 13.140 -6.381 -1.415 1.00 72.20 N ATOM 1113 CA LYS A 70 14.522 -6.067 -1.816 1.00 62.31 C ATOM 1114 C LYS A 70 15.452 -5.967 -0.592 1.00 21.41 C ATOM 1115 O LYS A 70 16.188 -4.992 -0.413 1.00 21.43 O ATOM 1116 CB LYS A 70 14.581 -4.820 -2.707 1.00 10.13 C ATOM 1117 CG LYS A 70 13.846 -4.885 -4.048 1.00 2.42 C ATOM 1118 CD LYS A 70 13.891 -3.516 -4.759 1.00 31.52 C ATOM 1119 CE LYS A 70 12.671 -3.345 -5.666 1.00 62.40 C ATOM 1120 NZ LYS A 70 13.037 -2.962 -7.050 1.00 11.53 N ATOM 0 H LYS A 70 12.690 -7.071 -2.017 1.00 72.20 H new ATOM 0 HA LYS A 70 14.891 -6.895 -2.421 1.00 62.31 H new ATOM 0 HB2 LYS A 70 14.178 -3.980 -2.141 1.00 10.13 H new ATOM 0 HB3 LYS A 70 15.629 -4.596 -2.906 1.00 10.13 H new ATOM 0 HG2 LYS A 70 14.302 -5.645 -4.682 1.00 2.42 H new ATOM 0 HG3 LYS A 70 12.810 -5.183 -3.887 1.00 2.42 H new ATOM 0 HD2 LYS A 70 13.917 -2.716 -4.019 1.00 31.52 H new ATOM 0 HD3 LYS A 70 14.804 -3.435 -5.348 1.00 31.52 H new ATOM 0 HE2 LYS A 70 12.107 -4.277 -5.689 1.00 62.40 H new ATOM 0 HE3 LYS A 70 12.014 -2.584 -5.245 1.00 62.40 H new ATOM 0 HZ1 LYS A 70 12.176 -2.728 -7.585 1.00 11.53 H new ATOM 0 HZ2 LYS A 70 13.666 -2.134 -7.026 1.00 11.53 H new ATOM 0 HZ3 LYS A 70 13.526 -3.755 -7.512 1.00 11.53 H new ATOM 1134 N GLU A 71 15.379 -6.990 0.261 1.00 33.34 N ATOM 1135 CA GLU A 71 16.144 -7.173 1.498 1.00 13.50 C ATOM 1136 C GLU A 71 15.877 -6.124 2.598 1.00 13.24 C ATOM 1137 O GLU A 71 16.693 -5.957 3.507 1.00 13.34 O ATOM 1138 CB GLU A 71 17.643 -7.305 1.174 1.00 23.30 C ATOM 1139 CG GLU A 71 17.966 -8.552 0.349 1.00 71.20 C ATOM 1140 CD GLU A 71 19.471 -8.765 0.192 1.00 74.23 C ATOM 1141 OE1 GLU A 71 20.130 -8.009 -0.552 1.00 15.44 O ATOM 1142 OE2 GLU A 71 20.004 -9.728 0.799 1.00 51.32 O ATOM 0 H GLU A 71 14.740 -7.767 0.095 1.00 33.34 H new ATOM 0 HA GLU A 71 15.783 -8.102 1.939 1.00 13.50 H new ATOM 0 HB2 GLU A 71 17.971 -6.420 0.629 1.00 23.30 H new ATOM 0 HB3 GLU A 71 18.210 -7.334 2.105 1.00 23.30 H new ATOM 0 HG2 GLU A 71 17.525 -9.426 0.827 1.00 71.20 H new ATOM 0 HG3 GLU A 71 17.508 -8.463 -0.636 1.00 71.20 H new ATOM 1149 N LYS A 72 14.736 -5.431 2.581 1.00 40.00 N ATOM 1150 CA LYS A 72 14.379 -4.397 3.558 1.00 23.53 C ATOM 1151 C LYS A 72 13.040 -4.703 4.210 1.00 60.23 C ATOM 1152 O LYS A 72 12.064 -4.960 3.510 1.00 12.22 O ATOM 1153 CB LYS A 72 14.343 -3.042 2.842 1.00 52.24 C ATOM 1154 CG LYS A 72 15.756 -2.456 2.660 1.00 62.35 C ATOM 1155 CD LYS A 72 16.073 -1.435 3.754 1.00 50.42 C ATOM 1156 CE LYS A 72 15.227 -0.168 3.566 1.00 12.35 C ATOM 1157 NZ LYS A 72 15.092 0.602 4.813 1.00 24.33 N ATOM 0 H LYS A 72 14.017 -5.576 1.872 1.00 40.00 H new ATOM 0 HA LYS A 72 15.125 -4.372 4.353 1.00 23.53 H new ATOM 0 HB2 LYS A 72 13.869 -3.158 1.867 1.00 52.24 H new ATOM 0 HB3 LYS A 72 13.731 -2.345 3.414 1.00 52.24 H new ATOM 0 HG2 LYS A 72 16.492 -3.259 2.684 1.00 62.35 H new ATOM 0 HG3 LYS A 72 15.833 -1.981 1.682 1.00 62.35 H new ATOM 0 HD2 LYS A 72 15.875 -1.870 4.734 1.00 50.42 H new ATOM 0 HD3 LYS A 72 17.132 -1.180 3.726 1.00 50.42 H new ATOM 0 HE2 LYS A 72 15.683 0.460 2.801 1.00 12.35 H new ATOM 0 HE3 LYS A 72 14.237 -0.445 3.203 1.00 12.35 H new ATOM 0 HZ1 LYS A 72 14.091 0.634 5.095 1.00 24.33 H new ATOM 0 HZ2 LYS A 72 15.649 0.147 5.564 1.00 24.33 H new ATOM 0 HZ3 LYS A 72 15.440 1.570 4.663 1.00 24.33 H new ATOM 1171 N LYS A 73 13.002 -4.734 5.543 1.00 12.32 N ATOM 1172 CA LYS A 73 11.804 -5.004 6.343 1.00 50.25 C ATOM 1173 C LYS A 73 10.948 -3.745 6.282 1.00 12.21 C ATOM 1174 O LYS A 73 11.345 -2.719 6.828 1.00 21.42 O ATOM 1175 CB LYS A 73 12.249 -5.311 7.788 1.00 43.41 C ATOM 1176 CG LYS A 73 11.190 -5.949 8.696 1.00 31.10 C ATOM 1177 CD LYS A 73 11.144 -7.476 8.577 1.00 20.11 C ATOM 1178 CE LYS A 73 10.148 -8.029 9.604 1.00 3.42 C ATOM 1179 NZ LYS A 73 9.750 -9.423 9.321 1.00 41.23 N ATOM 0 H LYS A 73 13.830 -4.567 6.115 1.00 12.32 H new ATOM 0 HA LYS A 73 11.233 -5.856 5.975 1.00 50.25 H new ATOM 0 HB2 LYS A 73 13.112 -5.975 7.748 1.00 43.41 H new ATOM 0 HB3 LYS A 73 12.583 -4.382 8.250 1.00 43.41 H new ATOM 0 HG2 LYS A 73 11.395 -5.676 9.731 1.00 31.10 H new ATOM 0 HG3 LYS A 73 10.211 -5.541 8.446 1.00 31.10 H new ATOM 0 HD2 LYS A 73 10.845 -7.766 7.570 1.00 20.11 H new ATOM 0 HD3 LYS A 73 12.135 -7.897 8.749 1.00 20.11 H new ATOM 0 HE2 LYS A 73 10.592 -7.977 10.598 1.00 3.42 H new ATOM 0 HE3 LYS A 73 9.259 -7.398 9.618 1.00 3.42 H new ATOM 0 HZ1 LYS A 73 9.201 -9.796 10.121 1.00 41.23 H new ATOM 0 HZ2 LYS A 73 9.168 -9.450 8.459 1.00 41.23 H new ATOM 0 HZ3 LYS A 73 10.600 -10.006 9.183 1.00 41.23 H new ATOM 1193 N ILE A 74 9.820 -3.800 5.584 1.00 64.40 N ATOM 1194 CA ILE A 74 8.901 -2.677 5.428 1.00 11.32 C ATOM 1195 C ILE A 74 7.810 -2.706 6.498 1.00 62.44 C ATOM 1196 O ILE A 74 7.684 -3.669 7.251 1.00 2.45 O ATOM 1197 CB ILE A 74 8.334 -2.615 3.997 1.00 2.14 C ATOM 1198 CG1 ILE A 74 7.325 -3.746 3.690 1.00 34.11 C ATOM 1199 CG2 ILE A 74 9.468 -2.620 2.958 1.00 63.42 C ATOM 1200 CD1 ILE A 74 5.868 -3.336 3.893 1.00 22.43 C ATOM 0 H ILE A 74 9.512 -4.643 5.100 1.00 64.40 H new ATOM 0 HA ILE A 74 9.459 -1.753 5.579 1.00 11.32 H new ATOM 0 HB ILE A 74 7.785 -1.676 3.930 1.00 2.14 H new ATOM 0 HG12 ILE A 74 7.461 -4.074 2.659 1.00 34.11 H new ATOM 0 HG13 ILE A 74 7.545 -4.602 4.328 1.00 34.11 H new ATOM 0 HG21 ILE A 74 9.043 -2.576 1.955 1.00 63.42 H new ATOM 0 HG22 ILE A 74 10.112 -1.755 3.118 1.00 63.42 H new ATOM 0 HG23 ILE A 74 10.054 -3.533 3.064 1.00 63.42 H new ATOM 0 HD11 ILE A 74 5.217 -4.178 3.659 1.00 22.43 H new ATOM 0 HD12 ILE A 74 5.715 -3.036 4.930 1.00 22.43 H new ATOM 0 HD13 ILE A 74 5.630 -2.500 3.235 1.00 22.43 H new ATOM 1212 N ASN A 75 7.025 -1.639 6.605 1.00 65.45 N ATOM 1213 CA ASN A 75 5.918 -1.508 7.548 1.00 20.13 C ATOM 1214 C ASN A 75 4.663 -1.108 6.807 1.00 34.23 C ATOM 1215 O ASN A 75 4.774 -0.498 5.748 1.00 34.55 O ATOM 1216 CB ASN A 75 6.213 -0.418 8.590 1.00 24.24 C ATOM 1217 CG ASN A 75 6.423 0.989 8.047 1.00 3.43 C ATOM 1218 OD1 ASN A 75 5.378 1.652 7.590 1.00 65.44 O flip ATOM 1219 ND2 ASN A 75 7.515 1.545 8.090 1.00 71.41 N flip ATOM 0 H ASN A 75 7.145 -0.813 6.018 1.00 65.45 H new ATOM 0 HA ASN A 75 5.788 -2.469 8.046 1.00 20.13 H new ATOM 0 HB2 ASN A 75 5.388 -0.391 9.302 1.00 24.24 H new ATOM 0 HB3 ASN A 75 7.104 -0.708 9.146 1.00 24.24 H new ATOM 0 HD21 ASN A 75 8.330 1.042 8.441 1.00 71.41 H new ATOM 0 HD22 ASN A 75 7.609 2.510 7.774 1.00 71.41 H new ATOM 1226 N VAL A 76 3.493 -1.367 7.387 1.00 14.12 N ATOM 1227 CA VAL A 76 2.198 -1.016 6.818 1.00 21.04 C ATOM 1228 C VAL A 76 1.316 -0.562 7.990 1.00 72.32 C ATOM 1229 O VAL A 76 1.294 -1.227 9.021 1.00 31.22 O ATOM 1230 CB VAL A 76 1.580 -2.213 6.069 1.00 22.30 C ATOM 1231 CG1 VAL A 76 0.236 -1.795 5.469 1.00 44.32 C ATOM 1232 CG2 VAL A 76 2.421 -2.755 4.908 1.00 42.12 C ATOM 0 H VAL A 76 3.420 -1.839 8.288 1.00 14.12 H new ATOM 0 HA VAL A 76 2.294 -0.219 6.081 1.00 21.04 H new ATOM 0 HB VAL A 76 1.499 -3.000 6.819 1.00 22.30 H new ATOM 0 HG11 VAL A 76 -0.204 -2.639 4.938 1.00 44.32 H new ATOM 0 HG12 VAL A 76 -0.436 -1.478 6.267 1.00 44.32 H new ATOM 0 HG13 VAL A 76 0.389 -0.969 4.774 1.00 44.32 H new ATOM 0 HG21 VAL A 76 1.903 -3.595 4.445 1.00 42.12 H new ATOM 0 HG22 VAL A 76 2.571 -1.968 4.169 1.00 42.12 H new ATOM 0 HG23 VAL A 76 3.388 -3.088 5.284 1.00 42.12 H new ATOM 1242 N GLU A 77 0.623 0.571 7.862 1.00 63.02 N ATOM 1243 CA GLU A 77 -0.265 1.124 8.879 1.00 0.32 C ATOM 1244 C GLU A 77 -1.436 1.844 8.185 1.00 61.22 C ATOM 1245 O GLU A 77 -1.339 2.167 6.999 1.00 51.00 O ATOM 1246 CB GLU A 77 0.472 2.138 9.785 1.00 44.50 C ATOM 1247 CG GLU A 77 1.962 1.933 10.129 1.00 72.41 C ATOM 1248 CD GLU A 77 2.316 0.826 11.132 1.00 53.45 C ATOM 1249 OE1 GLU A 77 1.438 0.372 11.907 1.00 71.42 O ATOM 1250 OE2 GLU A 77 3.528 0.519 11.227 1.00 11.32 O ATOM 0 H GLU A 77 0.668 1.145 7.020 1.00 63.02 H new ATOM 0 HA GLU A 77 -0.623 0.303 9.499 1.00 0.32 H new ATOM 0 HB2 GLU A 77 0.381 3.117 9.315 1.00 44.50 H new ATOM 0 HB3 GLU A 77 -0.074 2.185 10.727 1.00 44.50 H new ATOM 0 HG2 GLU A 77 2.496 1.728 9.201 1.00 72.41 H new ATOM 0 HG3 GLU A 77 2.349 2.875 10.518 1.00 72.41 H new ATOM 1257 N LEU A 78 -2.529 2.118 8.906 1.00 30.52 N ATOM 1258 CA LEU A 78 -3.702 2.819 8.388 1.00 43.32 C ATOM 1259 C LEU A 78 -3.441 4.323 8.385 1.00 22.34 C ATOM 1260 O LEU A 78 -2.741 4.827 9.274 1.00 71.45 O ATOM 1261 CB LEU A 78 -4.920 2.556 9.295 1.00 34.43 C ATOM 1262 CG LEU A 78 -6.106 1.859 8.629 1.00 35.25 C ATOM 1263 CD1 LEU A 78 -6.710 2.717 7.511 1.00 74.13 C ATOM 1264 CD2 LEU A 78 -5.732 0.458 8.138 1.00 42.20 C ATOM 0 H LEU A 78 -2.621 1.852 9.886 1.00 30.52 H new ATOM 0 HA LEU A 78 -3.899 2.459 7.378 1.00 43.32 H new ATOM 0 HB2 LEU A 78 -4.595 1.951 10.141 1.00 34.43 H new ATOM 0 HB3 LEU A 78 -5.262 3.509 9.698 1.00 34.43 H new ATOM 0 HG LEU A 78 -6.879 1.735 9.387 1.00 35.25 H new ATOM 0 HD11 LEU A 78 -7.551 2.189 7.061 1.00 74.13 H new ATOM 0 HD12 LEU A 78 -7.056 3.664 7.926 1.00 74.13 H new ATOM 0 HD13 LEU A 78 -5.953 2.909 6.751 1.00 74.13 H new ATOM 0 HD21 LEU A 78 -6.600 -0.007 7.670 1.00 42.20 H new ATOM 0 HD22 LEU A 78 -4.923 0.531 7.411 1.00 42.20 H new ATOM 0 HD23 LEU A 78 -5.406 -0.149 8.983 1.00 42.20 H new ATOM 1276 N THR A 79 -4.093 5.043 7.475 1.00 62.53 N ATOM 1277 CA THR A 79 -3.968 6.485 7.335 1.00 45.54 C ATOM 1278 C THR A 79 -5.306 7.067 6.882 1.00 52.11 C ATOM 1279 O THR A 79 -6.005 6.475 6.057 1.00 63.23 O ATOM 1280 CB THR A 79 -2.875 6.843 6.304 1.00 24.05 C ATOM 1281 OG1 THR A 79 -1.924 5.818 6.166 1.00 71.52 O ATOM 1282 CG2 THR A 79 -2.100 8.097 6.711 1.00 2.43 C ATOM 0 H THR A 79 -4.736 4.627 6.801 1.00 62.53 H new ATOM 0 HA THR A 79 -3.685 6.906 8.300 1.00 45.54 H new ATOM 0 HB THR A 79 -3.409 7.002 5.367 1.00 24.05 H new ATOM 0 HG1 THR A 79 -1.347 6.009 5.397 1.00 71.52 H new ATOM 0 HG21 THR A 79 -1.341 8.315 5.960 1.00 2.43 H new ATOM 0 HG22 THR A 79 -2.787 8.940 6.788 1.00 2.43 H new ATOM 0 HG23 THR A 79 -1.620 7.931 7.675 1.00 2.43 H new