USER MOD reduce.3.24.130724 H: found=0, std=0, add=477, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 474 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 44 THR OG1 : rot 180:sc= -0.477 USER MOD Set 1.2: A 48 HIS : no HD1:sc= -3.63! C(o=-4.1!,f=-3.1!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 40 GLN : amide:sc= -0.0142 K(o=-0.014,f=-0.93) USER MOD Single : A 41 TYR OH : rot 165:sc= -1.06 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0.0252 USER MOD Single : A 61 HIS : no HD1:sc= -3.27 K(o=-3.3,f=-5.1) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.309 X(o=0.31,f=-0.0094) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 HIS : no HD1:sc= -0.563 X(o=-0.56,f=-1) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 25 5.319 4.415 -13.006 1.00 44.20 N ATOM 70 CA GLN A 25 6.255 4.371 -14.124 1.00 20.25 C ATOM 71 C GLN A 25 5.954 5.477 -15.130 1.00 21.33 C ATOM 72 O GLN A 25 6.859 6.004 -15.776 1.00 43.23 O ATOM 73 CB GLN A 25 6.194 3.007 -14.813 1.00 71.14 C ATOM 74 CG GLN A 25 4.853 2.716 -15.469 1.00 5.13 C ATOM 75 CD GLN A 25 4.618 1.234 -15.682 1.00 73.14 C ATOM 76 OE1 GLN A 25 5.336 0.582 -16.441 1.00 4.23 O ATOM 77 NE2 GLN A 25 3.607 0.692 -15.013 1.00 53.51 N ATOM 0 HA GLN A 25 7.260 4.527 -13.731 1.00 20.25 H new ATOM 0 HB2 GLN A 25 6.978 2.956 -15.569 1.00 71.14 H new ATOM 0 HB3 GLN A 25 6.407 2.229 -14.080 1.00 71.14 H new ATOM 0 HG2 GLN A 25 4.054 3.121 -14.849 1.00 5.13 H new ATOM 0 HG3 GLN A 25 4.803 3.230 -16.429 1.00 5.13 H new ATOM 0 HE21 GLN A 25 3.037 1.269 -14.394 1.00 53.51 H new ATOM 0 HE22 GLN A 25 3.400 -0.301 -15.118 1.00 53.51 H new ATOM 86 N ASP A 26 4.678 5.823 -15.257 1.00 32.41 N ATOM 87 CA ASP A 26 4.257 6.867 -16.184 1.00 64.42 C ATOM 88 C ASP A 26 4.074 8.196 -15.459 1.00 35.12 C ATOM 89 O ASP A 26 2.990 8.782 -15.479 1.00 21.44 O ATOM 90 CB ASP A 26 2.955 6.467 -16.880 1.00 22.44 C ATOM 91 CG ASP A 26 1.934 5.897 -15.914 1.00 44.40 C ATOM 92 OD1 ASP A 26 2.056 4.707 -15.555 1.00 1.55 O ATOM 93 OD2 ASP A 26 1.014 6.642 -15.517 1.00 42.21 O ATOM 0 H ASP A 26 3.917 5.396 -14.729 1.00 32.41 H new ATOM 0 HA ASP A 26 5.038 6.988 -16.935 1.00 64.42 H new ATOM 0 HB2 ASP A 26 2.531 7.338 -17.380 1.00 22.44 H new ATOM 0 HB3 ASP A 26 3.171 5.729 -17.653 1.00 22.44 H new ATOM 98 N LEU A 27 5.138 8.666 -14.818 1.00 51.52 N ATOM 99 CA LEU A 27 5.094 9.927 -14.085 1.00 23.22 C ATOM 100 C LEU A 27 6.124 10.910 -14.631 1.00 4.43 C ATOM 101 O LEU A 27 7.322 10.625 -14.648 1.00 12.03 O ATOM 102 CB LEU A 27 5.345 9.682 -12.596 1.00 1.02 C ATOM 103 CG LEU A 27 5.579 10.928 -11.741 1.00 1.01 C ATOM 104 CD1 LEU A 27 4.439 11.120 -10.753 1.00 73.43 C ATOM 105 CD2 LEU A 27 6.910 10.831 -11.009 1.00 71.43 C ATOM 0 H LEU A 27 6.042 8.194 -14.791 1.00 51.52 H new ATOM 0 HA LEU A 27 4.102 10.360 -14.214 1.00 23.22 H new ATOM 0 HB2 LEU A 27 4.491 9.141 -12.188 1.00 1.02 H new ATOM 0 HB3 LEU A 27 6.212 9.030 -12.497 1.00 1.02 H new ATOM 0 HG LEU A 27 5.612 11.796 -12.400 1.00 1.01 H new ATOM 0 HD11 LEU A 27 4.623 12.011 -10.154 1.00 73.43 H new ATOM 0 HD12 LEU A 27 3.502 11.236 -11.297 1.00 73.43 H new ATOM 0 HD13 LEU A 27 4.374 10.250 -10.099 1.00 73.43 H new ATOM 0 HD21 LEU A 27 7.060 11.726 -10.406 1.00 71.43 H new ATOM 0 HD22 LEU A 27 6.906 9.954 -10.362 1.00 71.43 H new ATOM 0 HD23 LEU A 27 7.719 10.743 -11.735 1.00 71.43 H new ATOM 117 N ASP A 28 5.651 12.070 -15.074 1.00 73.40 N ATOM 118 CA ASP A 28 6.531 13.098 -15.618 1.00 33.44 C ATOM 119 C ASP A 28 7.705 13.359 -14.680 1.00 22.22 C ATOM 120 O ASP A 28 7.530 13.469 -13.466 1.00 22.31 O ATOM 121 CB ASP A 28 5.752 14.393 -15.853 1.00 64.13 C ATOM 122 CG ASP A 28 6.234 15.143 -17.079 1.00 45.14 C ATOM 123 OD1 ASP A 28 7.455 15.387 -17.184 1.00 51.32 O ATOM 124 OD2 ASP A 28 5.392 15.485 -17.935 1.00 15.13 O ATOM 0 H ASP A 28 4.663 12.322 -15.067 1.00 73.40 H new ATOM 0 HA ASP A 28 6.923 12.741 -16.570 1.00 33.44 H new ATOM 0 HB2 ASP A 28 4.693 14.161 -15.965 1.00 64.13 H new ATOM 0 HB3 ASP A 28 5.847 15.035 -14.977 1.00 64.13 H new ATOM 129 N ILE A 29 8.901 13.456 -15.251 1.00 22.15 N ATOM 130 CA ILE A 29 10.104 13.704 -14.465 1.00 51.14 C ATOM 131 C ILE A 29 9.997 15.016 -13.695 1.00 72.14 C ATOM 132 O ILE A 29 10.698 15.226 -12.706 1.00 64.14 O ATOM 133 CB ILE A 29 11.359 13.746 -15.357 1.00 23.14 C ATOM 134 CG1 ILE A 29 12.605 14.009 -14.508 1.00 61.21 C ATOM 135 CG2 ILE A 29 11.210 14.811 -16.432 1.00 51.23 C ATOM 136 CD1 ILE A 29 12.806 12.998 -13.400 1.00 41.45 C ATOM 0 H ILE A 29 9.063 13.367 -16.254 1.00 22.15 H new ATOM 0 HA ILE A 29 10.196 12.878 -13.759 1.00 51.14 H new ATOM 0 HB ILE A 29 11.472 12.778 -15.846 1.00 23.14 H new ATOM 0 HG12 ILE A 29 13.482 14.007 -15.155 1.00 61.21 H new ATOM 0 HG13 ILE A 29 12.534 15.005 -14.071 1.00 61.21 H new ATOM 0 HG21 ILE A 29 12.105 14.828 -17.054 1.00 51.23 H new ATOM 0 HG22 ILE A 29 10.342 14.584 -17.051 1.00 51.23 H new ATOM 0 HG23 ILE A 29 11.076 15.786 -15.963 1.00 51.23 H new ATOM 0 HD11 ILE A 29 13.707 13.247 -12.840 1.00 41.45 H new ATOM 0 HD12 ILE A 29 11.946 13.016 -12.731 1.00 41.45 H new ATOM 0 HD13 ILE A 29 12.910 12.002 -13.831 1.00 41.45 H new ATOM 148 N ALA A 30 9.112 15.895 -14.155 1.00 45.01 N ATOM 149 CA ALA A 30 8.910 17.185 -13.507 1.00 43.15 C ATOM 150 C ALA A 30 8.103 17.034 -12.222 1.00 65.24 C ATOM 151 O ALA A 30 8.338 17.742 -11.243 1.00 25.41 O ATOM 152 CB ALA A 30 8.217 18.150 -14.458 1.00 34.21 C ATOM 0 H ALA A 30 8.524 15.737 -14.973 1.00 45.01 H new ATOM 0 HA ALA A 30 9.888 17.589 -13.245 1.00 43.15 H new ATOM 0 HB1 ALA A 30 8.072 19.109 -13.961 1.00 34.21 H new ATOM 0 HB2 ALA A 30 8.833 18.291 -15.346 1.00 34.21 H new ATOM 0 HB3 ALA A 30 7.249 17.742 -14.748 1.00 34.21 H new ATOM 158 N VAL A 31 7.151 16.107 -12.233 1.00 33.11 N ATOM 159 CA VAL A 31 6.309 15.862 -11.068 1.00 10.53 C ATOM 160 C VAL A 31 7.078 15.120 -9.981 1.00 33.15 C ATOM 161 O VAL A 31 6.739 15.203 -8.800 1.00 1.11 O ATOM 162 CB VAL A 31 5.055 15.049 -11.441 1.00 45.25 C ATOM 163 CG1 VAL A 31 4.264 14.685 -10.195 1.00 32.02 C ATOM 164 CG2 VAL A 31 4.191 15.825 -12.424 1.00 63.22 C ATOM 0 H VAL A 31 6.943 15.513 -13.036 1.00 33.11 H new ATOM 0 HA VAL A 31 6.001 16.837 -10.690 1.00 10.53 H new ATOM 0 HB VAL A 31 5.373 14.124 -11.923 1.00 45.25 H new ATOM 0 HG11 VAL A 31 3.382 14.111 -10.479 1.00 32.02 H new ATOM 0 HG12 VAL A 31 4.887 14.087 -9.530 1.00 32.02 H new ATOM 0 HG13 VAL A 31 3.955 15.595 -9.682 1.00 32.02 H new ATOM 0 HG21 VAL A 31 3.309 15.236 -12.677 1.00 63.22 H new ATOM 0 HG22 VAL A 31 3.881 16.767 -11.971 1.00 63.22 H new ATOM 0 HG23 VAL A 31 4.763 16.029 -13.329 1.00 63.22 H new ATOM 174 N TRP A 32 8.113 14.395 -10.387 1.00 25.13 N ATOM 175 CA TRP A 32 8.931 13.637 -9.446 1.00 45.24 C ATOM 176 C TRP A 32 9.828 14.565 -8.634 1.00 15.23 C ATOM 177 O TRP A 32 9.838 14.514 -7.403 1.00 62.40 O ATOM 178 CB TRP A 32 9.784 12.610 -10.193 1.00 31.21 C ATOM 179 CG TRP A 32 10.451 11.620 -9.286 1.00 42.32 C ATOM 180 CD1 TRP A 32 9.841 10.784 -8.395 1.00 45.21 C ATOM 181 CD2 TRP A 32 11.856 11.366 -9.182 1.00 23.15 C ATOM 182 NE1 TRP A 32 10.783 10.025 -7.743 1.00 10.24 N ATOM 183 CE2 TRP A 32 12.026 10.362 -8.208 1.00 5.43 C ATOM 184 CE3 TRP A 32 12.987 11.886 -9.817 1.00 11.41 C ATOM 185 CZ2 TRP A 32 13.281 9.872 -7.856 1.00 3.54 C ATOM 186 CZ3 TRP A 32 14.232 11.399 -9.466 1.00 55.30 C ATOM 187 CH2 TRP A 32 14.371 10.400 -8.493 1.00 52.25 C ATOM 0 H TRP A 32 8.406 14.315 -11.361 1.00 25.13 H new ATOM 0 HA TRP A 32 8.263 13.116 -8.760 1.00 45.24 H new ATOM 0 HB2 TRP A 32 9.155 12.074 -10.904 1.00 31.21 H new ATOM 0 HB3 TRP A 32 10.546 13.133 -10.772 1.00 31.21 H new ATOM 0 HD1 TRP A 32 8.776 10.728 -8.227 1.00 45.21 H new ATOM 0 HE1 TRP A 32 10.588 9.324 -7.028 1.00 10.24 H new ATOM 0 HE3 TRP A 32 12.890 12.655 -10.569 1.00 11.41 H new ATOM 0 HZ2 TRP A 32 13.390 9.102 -7.106 1.00 3.54 H new ATOM 0 HZ3 TRP A 32 15.113 11.795 -9.950 1.00 55.30 H new ATOM 0 HH2 TRP A 32 15.358 10.040 -8.241 1.00 52.25 H new ATOM 198 N LEU A 33 10.578 15.413 -9.328 1.00 50.40 N ATOM 199 CA LEU A 33 11.478 16.354 -8.670 1.00 11.22 C ATOM 200 C LEU A 33 10.699 17.510 -8.050 1.00 21.22 C ATOM 201 O LEU A 33 11.194 18.197 -7.157 1.00 64.11 O ATOM 202 CB LEU A 33 12.503 16.893 -9.669 1.00 5.23 C ATOM 203 CG LEU A 33 13.625 15.932 -10.064 1.00 30.11 C ATOM 204 CD1 LEU A 33 13.695 15.786 -11.576 1.00 73.20 C ATOM 205 CD2 LEU A 33 14.959 16.412 -9.511 1.00 13.15 C ATOM 0 H LEU A 33 10.581 15.469 -10.346 1.00 50.40 H new ATOM 0 HA LEU A 33 12.000 15.823 -7.874 1.00 11.22 H new ATOM 0 HB2 LEU A 33 11.975 17.195 -10.574 1.00 5.23 H new ATOM 0 HB3 LEU A 33 12.953 17.792 -9.248 1.00 5.23 H new ATOM 0 HG LEU A 33 13.407 14.954 -9.634 1.00 30.11 H new ATOM 0 HD11 LEU A 33 14.499 15.098 -11.838 1.00 73.20 H new ATOM 0 HD12 LEU A 33 12.748 15.395 -11.948 1.00 73.20 H new ATOM 0 HD13 LEU A 33 13.888 16.759 -12.027 1.00 73.20 H new ATOM 0 HD21 LEU A 33 15.745 15.716 -9.802 1.00 13.15 H new ATOM 0 HD22 LEU A 33 15.184 17.401 -9.910 1.00 13.15 H new ATOM 0 HD23 LEU A 33 14.905 16.464 -8.424 1.00 13.15 H new ATOM 217 N ALA A 34 9.476 17.717 -8.528 1.00 24.40 N ATOM 218 CA ALA A 34 8.627 18.786 -8.018 1.00 24.12 C ATOM 219 C ALA A 34 8.315 18.581 -6.539 1.00 72.44 C ATOM 220 O ALA A 34 8.046 19.537 -5.812 1.00 11.13 O ATOM 221 CB ALA A 34 7.340 18.868 -8.825 1.00 2.41 C ATOM 0 H ALA A 34 9.051 17.158 -9.268 1.00 24.40 H new ATOM 0 HA ALA A 34 9.168 19.727 -8.121 1.00 24.12 H new ATOM 0 HB1 ALA A 34 6.715 19.671 -8.433 1.00 2.41 H new ATOM 0 HB2 ALA A 34 7.578 19.070 -9.869 1.00 2.41 H new ATOM 0 HB3 ALA A 34 6.804 17.922 -8.751 1.00 2.41 H new ATOM 227 N THR A 35 8.351 17.326 -6.100 1.00 52.32 N ATOM 228 CA THR A 35 8.070 16.995 -4.709 1.00 54.30 C ATOM 229 C THR A 35 9.145 17.552 -3.783 1.00 61.31 C ATOM 230 O THR A 35 8.907 17.761 -2.594 1.00 10.04 O ATOM 231 CB THR A 35 7.969 15.472 -4.503 1.00 50.03 C ATOM 232 OG1 THR A 35 7.384 15.188 -3.228 1.00 21.54 O ATOM 233 CG2 THR A 35 9.341 14.822 -4.594 1.00 23.11 C ATOM 0 H THR A 35 8.572 16.523 -6.688 1.00 52.32 H new ATOM 0 HA THR A 35 7.111 17.451 -4.463 1.00 54.30 H new ATOM 0 HB THR A 35 7.337 15.062 -5.291 1.00 50.03 H new ATOM 0 HG1 THR A 35 7.322 14.218 -3.105 1.00 21.54 H new ATOM 0 HG21 THR A 35 9.245 13.746 -4.445 1.00 23.11 H new ATOM 0 HG22 THR A 35 9.771 15.015 -5.577 1.00 23.11 H new ATOM 0 HG23 THR A 35 9.992 15.238 -3.825 1.00 23.11 H new ATOM 241 N VAL A 36 10.330 17.790 -4.336 1.00 41.43 N ATOM 242 CA VAL A 36 11.442 18.325 -3.560 1.00 25.21 C ATOM 243 C VAL A 36 11.789 19.742 -4.001 1.00 5.42 C ATOM 244 O VAL A 36 12.835 20.280 -3.634 1.00 60.21 O ATOM 245 CB VAL A 36 12.695 17.438 -3.689 1.00 72.45 C ATOM 246 CG1 VAL A 36 12.482 16.107 -2.984 1.00 72.34 C ATOM 247 CG2 VAL A 36 13.047 17.224 -5.154 1.00 12.21 C ATOM 0 H VAL A 36 10.544 17.621 -5.319 1.00 41.43 H new ATOM 0 HA VAL A 36 11.122 18.340 -2.518 1.00 25.21 H new ATOM 0 HB VAL A 36 13.530 17.947 -3.208 1.00 72.45 H new ATOM 0 HG11 VAL A 36 13.377 15.494 -3.086 1.00 72.34 H new ATOM 0 HG12 VAL A 36 12.281 16.283 -1.927 1.00 72.34 H new ATOM 0 HG13 VAL A 36 11.635 15.589 -3.433 1.00 72.34 H new ATOM 0 HG21 VAL A 36 13.934 16.595 -5.227 1.00 12.21 H new ATOM 0 HG22 VAL A 36 12.214 16.736 -5.661 1.00 12.21 H new ATOM 0 HG23 VAL A 36 13.245 18.187 -5.625 1.00 12.21 H new ATOM 257 N HIS A 37 10.905 20.344 -4.790 1.00 60.00 N ATOM 258 CA HIS A 37 11.117 21.701 -5.281 1.00 1.12 C ATOM 259 C HIS A 37 12.343 21.766 -6.187 1.00 20.23 C ATOM 260 O HIS A 37 13.160 22.682 -6.079 1.00 72.51 O ATOM 261 CB HIS A 37 11.282 22.670 -4.109 1.00 65.43 C ATOM 262 CG HIS A 37 10.779 24.050 -4.398 1.00 14.21 C ATOM 263 ND1 HIS A 37 11.564 25.037 -4.956 1.00 70.41 N ATOM 264 CD2 HIS A 37 9.560 24.606 -4.204 1.00 11.41 C ATOM 265 CE1 HIS A 37 10.851 26.140 -5.091 1.00 53.34 C ATOM 266 NE2 HIS A 37 9.631 25.906 -4.643 1.00 32.33 N ATOM 0 H HIS A 37 10.035 19.914 -5.103 1.00 60.00 H new ATOM 0 HA HIS A 37 10.242 21.991 -5.862 1.00 1.12 H new ATOM 0 HB2 HIS A 37 10.753 22.273 -3.243 1.00 65.43 H new ATOM 0 HB3 HIS A 37 12.337 22.726 -3.840 1.00 65.43 H new ATOM 0 HD2 HIS A 37 8.693 24.119 -3.783 1.00 11.41 H new ATOM 0 HE1 HIS A 37 11.205 27.075 -5.499 1.00 53.34 H new ATOM 0 HE2 HIS A 37 8.866 26.580 -4.626 1.00 32.33 H new ATOM 274 N LEU A 38 12.466 20.789 -7.078 1.00 70.42 N ATOM 275 CA LEU A 38 13.593 20.734 -8.003 1.00 30.11 C ATOM 276 C LEU A 38 13.146 20.247 -9.378 1.00 1.23 C ATOM 277 O LEU A 38 13.938 19.688 -10.136 1.00 0.52 O ATOM 278 CB LEU A 38 14.685 19.814 -7.454 1.00 34.05 C ATOM 279 CG LEU A 38 15.363 20.274 -6.162 1.00 73.43 C ATOM 280 CD1 LEU A 38 16.071 19.109 -5.488 1.00 12.14 C ATOM 281 CD2 LEU A 38 16.342 21.403 -6.447 1.00 11.10 C ATOM 0 H LEU A 38 11.799 20.024 -7.180 1.00 70.42 H new ATOM 0 HA LEU A 38 13.994 21.742 -8.108 1.00 30.11 H new ATOM 0 HB2 LEU A 38 14.250 18.829 -7.282 1.00 34.05 H new ATOM 0 HB3 LEU A 38 15.451 19.695 -8.220 1.00 34.05 H new ATOM 0 HG LEU A 38 14.596 20.648 -5.484 1.00 73.43 H new ATOM 0 HD11 LEU A 38 16.548 19.454 -4.571 1.00 12.14 H new ATOM 0 HD12 LEU A 38 15.346 18.331 -5.249 1.00 12.14 H new ATOM 0 HD13 LEU A 38 16.828 18.705 -6.160 1.00 12.14 H new ATOM 0 HD21 LEU A 38 16.815 21.718 -5.517 1.00 11.10 H new ATOM 0 HD22 LEU A 38 17.106 21.055 -7.143 1.00 11.10 H new ATOM 0 HD23 LEU A 38 15.808 22.246 -6.886 1.00 11.10 H new ATOM 293 N GLU A 39 11.873 20.466 -9.692 1.00 61.53 N ATOM 294 CA GLU A 39 11.322 20.050 -10.977 1.00 22.12 C ATOM 295 C GLU A 39 12.101 20.675 -12.131 1.00 22.23 C ATOM 296 O GLU A 39 12.100 20.155 -13.246 1.00 50.33 O ATOM 297 CB GLU A 39 9.846 20.439 -11.074 1.00 13.53 C ATOM 298 CG GLU A 39 9.622 21.924 -11.311 1.00 21.51 C ATOM 299 CD GLU A 39 8.305 22.413 -10.742 1.00 14.22 C ATOM 300 OE1 GLU A 39 8.227 22.608 -9.511 1.00 32.05 O ATOM 301 OE2 GLU A 39 7.352 22.601 -11.527 1.00 10.43 O ATOM 0 H GLU A 39 11.205 20.928 -9.076 1.00 61.53 H new ATOM 0 HA GLU A 39 11.410 18.966 -11.047 1.00 22.12 H new ATOM 0 HB2 GLU A 39 9.383 19.876 -11.885 1.00 13.53 H new ATOM 0 HB3 GLU A 39 9.341 20.146 -10.154 1.00 13.53 H new ATOM 0 HG2 GLU A 39 10.439 22.487 -10.861 1.00 21.51 H new ATOM 0 HG3 GLU A 39 9.648 22.125 -12.382 1.00 21.51 H new ATOM 308 N GLN A 40 12.764 21.793 -11.852 1.00 63.45 N ATOM 309 CA GLN A 40 13.546 22.489 -12.867 1.00 62.02 C ATOM 310 C GLN A 40 14.620 21.575 -13.449 1.00 53.33 C ATOM 311 O GLN A 40 15.060 21.763 -14.584 1.00 25.05 O ATOM 312 CB GLN A 40 14.193 23.741 -12.273 1.00 0.15 C ATOM 313 CG GLN A 40 15.355 23.441 -11.339 1.00 70.15 C ATOM 314 CD GLN A 40 15.616 24.562 -10.353 1.00 43.33 C ATOM 315 OE1 GLN A 40 15.101 25.670 -10.505 1.00 44.50 O ATOM 316 NE2 GLN A 40 16.420 24.280 -9.335 1.00 30.13 N ATOM 0 H GLN A 40 12.775 22.235 -10.933 1.00 63.45 H new ATOM 0 HA GLN A 40 12.871 22.784 -13.670 1.00 62.02 H new ATOM 0 HB2 GLN A 40 14.545 24.378 -13.085 1.00 0.15 H new ATOM 0 HB3 GLN A 40 13.437 24.307 -11.729 1.00 0.15 H new ATOM 0 HG2 GLN A 40 15.148 22.522 -10.791 1.00 70.15 H new ATOM 0 HG3 GLN A 40 16.254 23.265 -11.929 1.00 70.15 H new ATOM 0 HE21 GLN A 40 16.825 23.348 -9.248 1.00 30.13 H new ATOM 0 HE22 GLN A 40 16.633 24.995 -8.640 1.00 30.13 H new ATOM 325 N TYR A 41 15.036 20.587 -12.666 1.00 23.20 N ATOM 326 CA TYR A 41 16.061 19.645 -13.103 1.00 15.43 C ATOM 327 C TYR A 41 15.490 18.645 -14.103 1.00 32.41 C ATOM 328 O TYR A 41 16.225 17.861 -14.702 1.00 43.24 O ATOM 329 CB TYR A 41 16.647 18.904 -11.900 1.00 62.44 C ATOM 330 CG TYR A 41 18.068 19.307 -11.575 1.00 34.45 C ATOM 331 CD1 TYR A 41 19.050 19.318 -12.556 1.00 64.45 C ATOM 332 CD2 TYR A 41 18.426 19.677 -10.284 1.00 45.44 C ATOM 333 CE1 TYR A 41 20.349 19.684 -12.263 1.00 4.32 C ATOM 334 CE2 TYR A 41 19.723 20.047 -9.982 1.00 12.11 C ATOM 335 CZ TYR A 41 20.681 20.048 -10.974 1.00 53.43 C ATOM 336 OH TYR A 41 21.973 20.416 -10.678 1.00 63.31 O ATOM 0 H TYR A 41 14.680 20.417 -11.725 1.00 23.20 H new ATOM 0 HA TYR A 41 16.853 20.210 -13.594 1.00 15.43 H new ATOM 0 HB2 TYR A 41 16.018 19.087 -11.029 1.00 62.44 H new ATOM 0 HB3 TYR A 41 16.618 17.832 -12.094 1.00 62.44 H new ATOM 0 HD1 TYR A 41 18.794 19.035 -13.566 1.00 64.45 H new ATOM 0 HD2 TYR A 41 17.679 19.675 -9.504 1.00 45.44 H new ATOM 0 HE1 TYR A 41 21.101 19.685 -13.038 1.00 4.32 H new ATOM 0 HE2 TYR A 41 19.985 20.334 -8.974 1.00 12.11 H new ATOM 0 HH TYR A 41 21.994 20.866 -9.808 1.00 63.31 H new ATOM 346 N ALA A 42 14.173 18.678 -14.277 1.00 53.35 N ATOM 347 CA ALA A 42 13.502 17.777 -15.206 1.00 40.13 C ATOM 348 C ALA A 42 13.916 18.065 -16.646 1.00 31.55 C ATOM 349 O ALA A 42 13.806 17.202 -17.517 1.00 55.22 O ATOM 350 CB ALA A 42 11.992 17.892 -15.056 1.00 43.42 C ATOM 0 H ALA A 42 13.549 19.319 -13.787 1.00 53.35 H new ATOM 0 HA ALA A 42 13.803 16.757 -14.966 1.00 40.13 H new ATOM 0 HB1 ALA A 42 11.504 17.214 -15.756 1.00 43.42 H new ATOM 0 HB2 ALA A 42 11.707 17.629 -14.037 1.00 43.42 H new ATOM 0 HB3 ALA A 42 11.682 18.916 -15.267 1.00 43.42 H new ATOM 356 N ASP A 43 14.392 19.281 -16.888 1.00 33.05 N ATOM 357 CA ASP A 43 14.823 19.682 -18.222 1.00 35.02 C ATOM 358 C ASP A 43 15.969 18.802 -18.710 1.00 71.10 C ATOM 359 O ASP A 43 15.807 18.012 -19.641 1.00 45.54 O ATOM 360 CB ASP A 43 15.254 21.149 -18.222 1.00 52.42 C ATOM 361 CG ASP A 43 15.155 21.781 -19.597 1.00 2.54 C ATOM 362 OD1 ASP A 43 14.166 21.505 -20.307 1.00 1.13 O ATOM 363 OD2 ASP A 43 16.068 22.552 -19.963 1.00 33.14 O ATOM 0 H ASP A 43 14.489 20.007 -16.178 1.00 33.05 H new ATOM 0 HA ASP A 43 13.980 19.559 -18.902 1.00 35.02 H new ATOM 0 HB2 ASP A 43 14.632 21.708 -17.523 1.00 52.42 H new ATOM 0 HB3 ASP A 43 16.281 21.223 -17.864 1.00 52.42 H new ATOM 368 N THR A 44 17.129 18.943 -18.076 1.00 13.43 N ATOM 369 CA THR A 44 18.303 18.164 -18.446 1.00 72.44 C ATOM 370 C THR A 44 17.990 16.672 -18.461 1.00 31.32 C ATOM 371 O THR A 44 18.569 15.913 -19.239 1.00 11.23 O ATOM 372 CB THR A 44 19.476 18.421 -17.482 1.00 12.22 C ATOM 373 OG1 THR A 44 20.671 17.822 -17.994 1.00 5.14 O ATOM 374 CG2 THR A 44 19.173 17.861 -16.100 1.00 43.31 C ATOM 0 H THR A 44 17.280 19.591 -17.303 1.00 13.43 H new ATOM 0 HA THR A 44 18.590 18.483 -19.448 1.00 72.44 H new ATOM 0 HB THR A 44 19.618 19.498 -17.397 1.00 12.22 H new ATOM 0 HG1 THR A 44 21.412 17.991 -17.376 1.00 5.14 H new ATOM 0 HG21 THR A 44 20.016 18.054 -15.436 1.00 43.31 H new ATOM 0 HG22 THR A 44 18.279 18.341 -15.701 1.00 43.31 H new ATOM 0 HG23 THR A 44 19.007 16.786 -16.171 1.00 43.31 H new ATOM 382 N PHE A 45 17.070 16.257 -17.596 1.00 71.53 N ATOM 383 CA PHE A 45 16.680 14.854 -17.510 1.00 10.03 C ATOM 384 C PHE A 45 15.991 14.401 -18.794 1.00 22.34 C ATOM 385 O PHE A 45 16.385 13.407 -19.404 1.00 34.40 O ATOM 386 CB PHE A 45 15.751 14.634 -16.314 1.00 71.11 C ATOM 387 CG PHE A 45 16.346 13.763 -15.245 1.00 1.12 C ATOM 388 CD1 PHE A 45 17.585 14.061 -14.700 1.00 61.24 C ATOM 389 CD2 PHE A 45 15.667 12.647 -14.784 1.00 14.35 C ATOM 390 CE1 PHE A 45 18.135 13.261 -13.717 1.00 22.30 C ATOM 391 CE2 PHE A 45 16.212 11.844 -13.800 1.00 34.41 C ATOM 392 CZ PHE A 45 17.447 12.151 -13.265 1.00 42.52 C ATOM 0 H PHE A 45 16.581 16.872 -16.945 1.00 71.53 H new ATOM 0 HA PHE A 45 17.583 14.259 -17.374 1.00 10.03 H new ATOM 0 HB2 PHE A 45 15.493 15.601 -15.882 1.00 71.11 H new ATOM 0 HB3 PHE A 45 14.822 14.183 -16.664 1.00 71.11 H new ATOM 0 HD1 PHE A 45 18.127 14.928 -15.048 1.00 61.24 H new ATOM 0 HD2 PHE A 45 14.700 12.402 -15.198 1.00 14.35 H new ATOM 0 HE1 PHE A 45 19.102 13.503 -13.302 1.00 22.30 H new ATOM 0 HE2 PHE A 45 15.672 10.977 -13.450 1.00 34.41 H new ATOM 0 HZ PHE A 45 17.874 11.525 -12.495 1.00 42.52 H new ATOM 402 N ARG A 46 14.961 15.137 -19.197 1.00 33.23 N ATOM 403 CA ARG A 46 14.215 14.810 -20.406 1.00 44.35 C ATOM 404 C ARG A 46 15.138 14.780 -21.622 1.00 13.03 C ATOM 405 O ARG A 46 15.023 13.904 -22.479 1.00 20.43 O ATOM 406 CB ARG A 46 13.093 15.826 -20.630 1.00 23.15 C ATOM 407 CG ARG A 46 12.091 15.886 -19.489 1.00 11.44 C ATOM 408 CD ARG A 46 11.533 17.290 -19.311 1.00 22.11 C ATOM 409 NE ARG A 46 10.161 17.400 -19.800 1.00 24.30 N ATOM 410 CZ ARG A 46 9.445 18.516 -19.734 1.00 12.23 C ATOM 411 NH1 ARG A 46 9.967 19.613 -19.202 1.00 63.31 N ATOM 412 NH2 ARG A 46 8.203 18.537 -20.200 1.00 52.53 N ATOM 0 H ARG A 46 14.624 15.964 -18.704 1.00 33.23 H new ATOM 0 HA ARG A 46 13.778 13.820 -20.277 1.00 44.35 H new ATOM 0 HB2 ARG A 46 13.531 16.814 -20.770 1.00 23.15 H new ATOM 0 HB3 ARG A 46 12.567 15.577 -21.552 1.00 23.15 H new ATOM 0 HG2 ARG A 46 11.274 15.191 -19.683 1.00 11.44 H new ATOM 0 HG3 ARG A 46 12.571 15.564 -18.565 1.00 11.44 H new ATOM 0 HD2 ARG A 46 11.565 17.561 -18.256 1.00 22.11 H new ATOM 0 HD3 ARG A 46 12.165 18.001 -19.842 1.00 22.11 H new ATOM 0 HE ARG A 46 9.729 16.574 -20.215 1.00 24.30 H new ATOM 0 HH11 ARG A 46 10.921 19.601 -18.842 1.00 63.31 H new ATOM 0 HH12 ARG A 46 9.414 20.469 -19.153 1.00 63.31 H new ATOM 0 HH21 ARG A 46 7.798 17.695 -20.609 1.00 52.53 H new ATOM 0 HH22 ARG A 46 7.654 19.395 -20.149 1.00 52.53 H new ATOM 426 N ARG A 47 16.051 15.743 -21.689 1.00 51.21 N ATOM 427 CA ARG A 47 16.991 15.828 -22.800 1.00 25.12 C ATOM 428 C ARG A 47 18.014 14.697 -22.734 1.00 1.33 C ATOM 429 O ARG A 47 18.727 14.433 -23.702 1.00 40.45 O ATOM 430 CB ARG A 47 17.708 17.179 -22.787 1.00 50.43 C ATOM 431 CG ARG A 47 18.278 17.579 -24.138 1.00 63.03 C ATOM 432 CD ARG A 47 17.176 17.882 -25.141 1.00 13.12 C ATOM 433 NE ARG A 47 17.386 19.160 -25.816 1.00 12.13 N ATOM 434 CZ ARG A 47 16.530 19.680 -26.688 1.00 74.23 C ATOM 435 NH1 ARG A 47 15.411 19.034 -26.990 1.00 4.43 N ATOM 436 NH2 ARG A 47 16.791 20.848 -27.261 1.00 61.20 N ATOM 0 H ARG A 47 16.160 16.475 -20.987 1.00 51.21 H new ATOM 0 HA ARG A 47 16.427 15.732 -23.728 1.00 25.12 H new ATOM 0 HB2 ARG A 47 17.010 17.948 -22.454 1.00 50.43 H new ATOM 0 HB3 ARG A 47 18.517 17.145 -22.057 1.00 50.43 H new ATOM 0 HG2 ARG A 47 18.915 18.456 -24.020 1.00 63.03 H new ATOM 0 HG3 ARG A 47 18.908 16.776 -24.520 1.00 63.03 H new ATOM 0 HD2 ARG A 47 17.131 17.084 -25.882 1.00 13.12 H new ATOM 0 HD3 ARG A 47 16.214 17.896 -24.629 1.00 13.12 H new ATOM 0 HE ARG A 47 18.237 19.682 -25.606 1.00 12.13 H new ATOM 0 HH11 ARG A 47 15.207 18.136 -26.552 1.00 4.43 H new ATOM 0 HH12 ARG A 47 14.755 19.436 -27.660 1.00 4.43 H new ATOM 0 HH21 ARG A 47 17.650 21.348 -27.032 1.00 61.20 H new ATOM 0 HH22 ARG A 47 16.132 21.246 -27.931 1.00 61.20 H new ATOM 450 N HIS A 48 18.081 14.033 -21.584 1.00 52.02 N ATOM 451 CA HIS A 48 19.016 12.931 -21.391 1.00 63.45 C ATOM 452 C HIS A 48 18.392 11.607 -21.822 1.00 32.35 C ATOM 453 O HIS A 48 19.067 10.580 -21.877 1.00 34.53 O ATOM 454 CB HIS A 48 19.450 12.852 -19.927 1.00 74.33 C ATOM 455 CG HIS A 48 20.552 13.803 -19.577 1.00 13.43 C ATOM 456 ND1 HIS A 48 20.693 14.363 -18.324 1.00 60.33 N ATOM 457 CD2 HIS A 48 21.570 14.293 -20.323 1.00 34.23 C ATOM 458 CE1 HIS A 48 21.749 15.156 -18.316 1.00 1.35 C ATOM 459 NE2 HIS A 48 22.299 15.131 -19.516 1.00 42.11 N ATOM 0 H HIS A 48 17.499 14.239 -20.772 1.00 52.02 H new ATOM 0 HA HIS A 48 19.892 13.118 -22.012 1.00 63.45 H new ATOM 0 HB2 HIS A 48 18.589 13.056 -19.290 1.00 74.33 H new ATOM 0 HB3 HIS A 48 19.775 11.835 -19.707 1.00 74.33 H new ATOM 0 HD2 HIS A 48 21.771 14.067 -21.360 1.00 34.23 H new ATOM 0 HE1 HIS A 48 22.103 15.728 -17.471 1.00 1.35 H new ATOM 0 HE2 HIS A 48 23.131 15.650 -19.798 1.00 42.11 H new ATOM 467 N GLY A 49 17.097 11.639 -22.125 1.00 25.03 N ATOM 468 CA GLY A 49 16.404 10.436 -22.545 1.00 32.52 C ATOM 469 C GLY A 49 15.538 9.852 -21.446 1.00 23.42 C ATOM 470 O GLY A 49 15.123 8.694 -21.521 1.00 2.32 O ATOM 0 H GLY A 49 16.516 12.477 -22.087 1.00 25.03 H new ATOM 0 HA2 GLY A 49 15.783 10.662 -23.411 1.00 32.52 H new ATOM 0 HA3 GLY A 49 17.134 9.692 -22.862 1.00 32.52 H new ATOM 474 N LEU A 50 15.266 10.652 -20.421 1.00 42.12 N ATOM 475 CA LEU A 50 14.445 10.208 -19.300 1.00 25.40 C ATOM 476 C LEU A 50 13.503 11.316 -18.842 1.00 51.01 C ATOM 477 O LEU A 50 13.869 12.155 -18.020 1.00 11.31 O ATOM 478 CB LEU A 50 15.334 9.765 -18.136 1.00 72.21 C ATOM 479 CG LEU A 50 16.712 10.421 -18.056 1.00 44.53 C ATOM 480 CD1 LEU A 50 17.183 10.501 -16.612 1.00 51.23 C ATOM 481 CD2 LEU A 50 17.717 9.657 -18.905 1.00 64.42 C ATOM 0 H LEU A 50 15.602 11.612 -20.343 1.00 42.12 H new ATOM 0 HA LEU A 50 13.845 9.362 -19.634 1.00 25.40 H new ATOM 0 HB2 LEU A 50 14.804 9.964 -17.204 1.00 72.21 H new ATOM 0 HB3 LEU A 50 15.471 8.686 -18.200 1.00 72.21 H new ATOM 0 HG LEU A 50 16.633 11.435 -18.447 1.00 44.53 H new ATOM 0 HD11 LEU A 50 18.166 10.971 -16.575 1.00 51.23 H new ATOM 0 HD12 LEU A 50 16.476 11.093 -16.031 1.00 51.23 H new ATOM 0 HD13 LEU A 50 17.245 9.496 -16.193 1.00 51.23 H new ATOM 0 HD21 LEU A 50 18.692 10.139 -18.836 1.00 64.42 H new ATOM 0 HD22 LEU A 50 17.792 8.631 -18.544 1.00 64.42 H new ATOM 0 HD23 LEU A 50 17.387 9.653 -19.944 1.00 64.42 H new ATOM 493 N ALA A 51 12.287 11.311 -19.379 1.00 20.13 N ATOM 494 CA ALA A 51 11.290 12.313 -19.022 1.00 44.01 C ATOM 495 C ALA A 51 10.303 11.765 -17.997 1.00 43.10 C ATOM 496 O ALA A 51 9.266 12.373 -17.731 1.00 73.15 O ATOM 497 CB ALA A 51 10.553 12.790 -20.265 1.00 5.02 C ATOM 0 H ALA A 51 11.969 10.624 -20.063 1.00 20.13 H new ATOM 0 HA ALA A 51 11.807 13.160 -18.572 1.00 44.01 H new ATOM 0 HB1 ALA A 51 9.812 13.538 -19.984 1.00 5.02 H new ATOM 0 HB2 ALA A 51 11.265 13.229 -20.964 1.00 5.02 H new ATOM 0 HB3 ALA A 51 10.054 11.945 -20.739 1.00 5.02 H new ATOM 503 N THR A 52 10.632 10.612 -17.423 1.00 61.22 N ATOM 504 CA THR A 52 9.774 9.981 -16.429 1.00 33.24 C ATOM 505 C THR A 52 10.598 9.261 -15.368 1.00 4.13 C ATOM 506 O THR A 52 11.717 8.821 -15.631 1.00 30.42 O ATOM 507 CB THR A 52 8.805 8.975 -17.079 1.00 42.23 C ATOM 508 OG1 THR A 52 9.526 7.825 -17.534 1.00 62.24 O ATOM 509 CG2 THR A 52 8.068 9.612 -18.247 1.00 54.52 C ATOM 0 H THR A 52 11.487 10.096 -17.630 1.00 61.22 H new ATOM 0 HA THR A 52 9.198 10.778 -15.959 1.00 33.24 H new ATOM 0 HB THR A 52 8.074 8.672 -16.330 1.00 42.23 H new ATOM 0 HG1 THR A 52 8.903 7.190 -17.944 1.00 62.24 H new ATOM 0 HG21 THR A 52 7.390 8.883 -18.690 1.00 54.52 H new ATOM 0 HG22 THR A 52 7.497 10.470 -17.893 1.00 54.52 H new ATOM 0 HG23 THR A 52 8.788 9.940 -18.996 1.00 54.52 H new ATOM 517 N ALA A 53 10.039 9.145 -14.168 1.00 74.40 N ATOM 518 CA ALA A 53 10.722 8.475 -13.068 1.00 12.40 C ATOM 519 C ALA A 53 11.003 7.015 -13.404 1.00 31.33 C ATOM 520 O ALA A 53 11.838 6.372 -12.770 1.00 23.43 O ATOM 521 CB ALA A 53 9.896 8.577 -11.794 1.00 71.21 C ATOM 0 H ALA A 53 9.115 9.506 -13.933 1.00 74.40 H new ATOM 0 HA ALA A 53 11.678 8.974 -12.909 1.00 12.40 H new ATOM 0 HB1 ALA A 53 10.418 8.073 -10.981 1.00 71.21 H new ATOM 0 HB2 ALA A 53 9.752 9.626 -11.537 1.00 71.21 H new ATOM 0 HB3 ALA A 53 8.926 8.105 -11.951 1.00 71.21 H new ATOM 527 N GLY A 54 10.298 6.496 -14.405 1.00 44.11 N ATOM 528 CA GLY A 54 10.486 5.114 -14.807 1.00 4.33 C ATOM 529 C GLY A 54 11.633 4.945 -15.784 1.00 11.41 C ATOM 530 O GLY A 54 12.268 3.892 -15.830 1.00 53.22 O ATOM 0 H GLY A 54 9.600 7.008 -14.945 1.00 44.11 H new ATOM 0 HA2 GLY A 54 10.673 4.504 -13.923 1.00 4.33 H new ATOM 0 HA3 GLY A 54 9.568 4.743 -15.262 1.00 4.33 H new ATOM 534 N ALA A 55 11.898 5.985 -16.568 1.00 72.03 N ATOM 535 CA ALA A 55 12.976 5.947 -17.549 1.00 35.01 C ATOM 536 C ALA A 55 14.320 6.258 -16.900 1.00 12.13 C ATOM 537 O ALA A 55 15.374 5.977 -17.468 1.00 42.24 O ATOM 538 CB ALA A 55 12.695 6.925 -18.680 1.00 54.01 C ATOM 0 H ALA A 55 11.381 6.864 -16.543 1.00 72.03 H new ATOM 0 HA ALA A 55 13.025 4.938 -17.959 1.00 35.01 H new ATOM 0 HB1 ALA A 55 13.508 6.886 -19.405 1.00 54.01 H new ATOM 0 HB2 ALA A 55 11.759 6.656 -19.170 1.00 54.01 H new ATOM 0 HB3 ALA A 55 12.616 7.935 -18.277 1.00 54.01 H new ATOM 544 N ALA A 56 14.274 6.841 -15.706 1.00 24.51 N ATOM 545 CA ALA A 56 15.489 7.189 -14.979 1.00 60.41 C ATOM 546 C ALA A 56 15.794 6.160 -13.896 1.00 22.14 C ATOM 547 O ALA A 56 16.871 6.173 -13.299 1.00 42.53 O ATOM 548 CB ALA A 56 15.360 8.577 -14.370 1.00 62.02 C ATOM 0 H ALA A 56 13.409 7.082 -15.222 1.00 24.51 H new ATOM 0 HA ALA A 56 16.319 7.190 -15.686 1.00 60.41 H new ATOM 0 HB1 ALA A 56 16.274 8.824 -13.830 1.00 62.02 H new ATOM 0 HB2 ALA A 56 15.198 9.308 -15.162 1.00 62.02 H new ATOM 0 HB3 ALA A 56 14.516 8.595 -13.681 1.00 62.02 H new ATOM 554 N ARG A 57 14.839 5.270 -13.645 1.00 65.14 N ATOM 555 CA ARG A 57 15.006 4.235 -12.632 1.00 1.22 C ATOM 556 C ARG A 57 16.327 3.495 -12.822 1.00 51.14 C ATOM 557 O ARG A 57 16.477 2.701 -13.750 1.00 31.22 O ATOM 558 CB ARG A 57 13.842 3.245 -12.687 1.00 74.23 C ATOM 559 CG ARG A 57 12.938 3.298 -11.466 1.00 50.13 C ATOM 560 CD ARG A 57 12.665 1.908 -10.914 1.00 75.35 C ATOM 561 NE ARG A 57 12.543 1.911 -9.459 1.00 71.41 N ATOM 562 CZ ARG A 57 13.567 2.110 -8.637 1.00 14.35 C ATOM 563 NH1 ARG A 57 14.781 2.323 -9.124 1.00 22.42 N ATOM 564 NH2 ARG A 57 13.376 2.098 -7.323 1.00 42.44 N ATOM 0 H ARG A 57 13.942 5.245 -14.129 1.00 65.14 H new ATOM 0 HA ARG A 57 15.018 4.718 -11.655 1.00 1.22 H new ATOM 0 HB2 ARG A 57 13.247 3.446 -13.578 1.00 74.23 H new ATOM 0 HB3 ARG A 57 14.240 2.235 -12.790 1.00 74.23 H new ATOM 0 HG2 ARG A 57 13.402 3.912 -10.695 1.00 50.13 H new ATOM 0 HG3 ARG A 57 11.995 3.777 -11.730 1.00 50.13 H new ATOM 0 HD2 ARG A 57 11.747 1.517 -11.354 1.00 75.35 H new ATOM 0 HD3 ARG A 57 13.471 1.236 -11.209 1.00 75.35 H new ATOM 0 HE ARG A 57 11.621 1.752 -9.052 1.00 71.41 H new ATOM 0 HH11 ARG A 57 14.931 2.334 -10.133 1.00 22.42 H new ATOM 0 HH12 ARG A 57 15.565 2.476 -8.490 1.00 22.42 H new ATOM 0 HH21 ARG A 57 12.443 1.936 -6.945 1.00 42.44 H new ATOM 0 HH22 ARG A 57 14.163 2.251 -6.692 1.00 42.44 H new ATOM 578 N GLY A 58 17.282 3.763 -11.937 1.00 65.43 N ATOM 579 CA GLY A 58 18.578 3.115 -12.026 1.00 20.30 C ATOM 580 C GLY A 58 19.724 4.071 -11.759 1.00 72.25 C ATOM 581 O GLY A 58 20.799 3.657 -11.323 1.00 51.14 O ATOM 0 H GLY A 58 17.182 4.417 -11.160 1.00 65.43 H new ATOM 0 HA2 GLY A 58 18.620 2.294 -11.311 1.00 20.30 H new ATOM 0 HA3 GLY A 58 18.696 2.680 -13.018 1.00 20.30 H new ATOM 585 N LEU A 59 19.496 5.353 -12.023 1.00 71.31 N ATOM 586 CA LEU A 59 20.519 6.371 -11.811 1.00 14.05 C ATOM 587 C LEU A 59 21.079 6.293 -10.394 1.00 61.41 C ATOM 588 O LEU A 59 20.357 5.987 -9.446 1.00 23.20 O ATOM 589 CB LEU A 59 19.940 7.764 -12.066 1.00 21.11 C ATOM 590 CG LEU A 59 20.154 8.332 -13.469 1.00 52.52 C ATOM 591 CD1 LEU A 59 19.344 9.606 -13.658 1.00 60.22 C ATOM 592 CD2 LEU A 59 21.632 8.596 -13.718 1.00 54.15 C ATOM 0 H LEU A 59 18.612 5.712 -12.384 1.00 71.31 H new ATOM 0 HA LEU A 59 21.331 6.187 -12.514 1.00 14.05 H new ATOM 0 HB2 LEU A 59 18.869 7.732 -11.868 1.00 21.11 H new ATOM 0 HB3 LEU A 59 20.377 8.455 -11.345 1.00 21.11 H new ATOM 0 HG LEU A 59 19.810 7.595 -14.195 1.00 52.52 H new ATOM 0 HD11 LEU A 59 19.509 9.996 -14.662 1.00 60.22 H new ATOM 0 HD12 LEU A 59 18.285 9.387 -13.523 1.00 60.22 H new ATOM 0 HD13 LEU A 59 19.657 10.349 -12.924 1.00 60.22 H new ATOM 0 HD21 LEU A 59 21.765 9.000 -14.722 1.00 54.15 H new ATOM 0 HD22 LEU A 59 22.002 9.314 -12.986 1.00 54.15 H new ATOM 0 HD23 LEU A 59 22.189 7.664 -13.625 1.00 54.15 H new ATOM 604 N GLY A 60 22.372 6.573 -10.258 1.00 53.21 N ATOM 605 CA GLY A 60 23.007 6.531 -8.954 1.00 32.21 C ATOM 606 C GLY A 60 23.634 7.857 -8.571 1.00 61.42 C ATOM 607 O GLY A 60 23.430 8.866 -9.246 1.00 45.14 O ATOM 0 H GLY A 60 22.991 6.828 -11.028 1.00 53.21 H new ATOM 0 HA2 GLY A 60 22.269 6.251 -8.203 1.00 32.21 H new ATOM 0 HA3 GLY A 60 23.773 5.756 -8.951 1.00 32.21 H new ATOM 611 N HIS A 61 24.398 7.856 -7.484 1.00 25.24 N ATOM 612 CA HIS A 61 25.057 9.069 -7.011 1.00 71.41 C ATOM 613 C HIS A 61 26.139 9.516 -7.990 1.00 33.23 C ATOM 614 O HIS A 61 26.094 10.629 -8.511 1.00 50.34 O ATOM 615 CB HIS A 61 25.668 8.837 -5.629 1.00 14.14 C ATOM 616 CG HIS A 61 25.107 9.735 -4.569 1.00 23.45 C ATOM 617 ND1 HIS A 61 24.912 11.087 -4.754 1.00 34.14 N ATOM 618 CD2 HIS A 61 24.699 9.466 -3.306 1.00 55.04 C ATOM 619 CE1 HIS A 61 24.408 11.612 -3.651 1.00 23.34 C ATOM 620 NE2 HIS A 61 24.269 10.649 -2.757 1.00 71.01 N ATOM 0 H HIS A 61 24.576 7.029 -6.914 1.00 25.24 H new ATOM 0 HA HIS A 61 24.307 9.857 -6.941 1.00 71.41 H new ATOM 0 HB2 HIS A 61 25.505 7.799 -5.338 1.00 14.14 H new ATOM 0 HB3 HIS A 61 26.746 8.986 -5.687 1.00 14.14 H new ATOM 0 HD2 HIS A 61 24.710 8.501 -2.821 1.00 55.04 H new ATOM 0 HE1 HIS A 61 24.153 12.651 -3.505 1.00 23.34 H new ATOM 0 HE2 HIS A 61 23.902 10.765 -1.812 1.00 71.01 H new ATOM 628 N GLU A 62 27.109 8.640 -8.232 1.00 42.34 N ATOM 629 CA GLU A 62 28.203 8.947 -9.147 1.00 13.10 C ATOM 630 C GLU A 62 27.669 9.315 -10.529 1.00 4.25 C ATOM 631 O GLU A 62 28.334 10.011 -11.296 1.00 14.02 O ATOM 632 CB GLU A 62 29.155 7.754 -9.257 1.00 11.51 C ATOM 633 CG GLU A 62 30.095 7.615 -8.071 1.00 71.33 C ATOM 634 CD GLU A 62 31.464 8.209 -8.339 1.00 61.21 C ATOM 635 OE1 GLU A 62 31.549 9.164 -9.139 1.00 3.42 O ATOM 636 OE2 GLU A 62 32.450 7.719 -7.750 1.00 33.51 O ATOM 0 H GLU A 62 27.160 7.714 -7.808 1.00 42.34 H new ATOM 0 HA GLU A 62 28.748 9.802 -8.747 1.00 13.10 H new ATOM 0 HB2 GLU A 62 28.569 6.840 -9.355 1.00 11.51 H new ATOM 0 HB3 GLU A 62 29.745 7.853 -10.168 1.00 11.51 H new ATOM 0 HG2 GLU A 62 29.654 8.105 -7.203 1.00 71.33 H new ATOM 0 HG3 GLU A 62 30.204 6.560 -7.820 1.00 71.33 H new ATOM 643 N GLU A 63 26.466 8.842 -10.837 1.00 40.03 N ATOM 644 CA GLU A 63 25.844 9.120 -12.127 1.00 3.23 C ATOM 645 C GLU A 63 25.230 10.517 -12.144 1.00 60.04 C ATOM 646 O GLU A 63 25.269 11.212 -13.161 1.00 20.03 O ATOM 647 CB GLU A 63 24.771 8.075 -12.436 1.00 73.13 C ATOM 648 CG GLU A 63 25.199 6.651 -12.124 1.00 3.12 C ATOM 649 CD GLU A 63 26.595 6.338 -12.627 1.00 2.44 C ATOM 650 OE1 GLU A 63 26.824 6.453 -13.849 1.00 4.00 O ATOM 651 OE2 GLU A 63 27.458 5.979 -11.799 1.00 0.04 O ATOM 0 H GLU A 63 25.903 8.265 -10.212 1.00 40.03 H new ATOM 0 HA GLU A 63 26.618 9.073 -12.893 1.00 3.23 H new ATOM 0 HB2 GLU A 63 23.873 8.309 -11.864 1.00 73.13 H new ATOM 0 HB3 GLU A 63 24.504 8.142 -13.491 1.00 73.13 H new ATOM 0 HG2 GLU A 63 25.161 6.492 -11.046 1.00 3.12 H new ATOM 0 HG3 GLU A 63 24.490 5.956 -12.574 1.00 3.12 H new ATOM 658 N LEU A 64 24.663 10.922 -11.013 1.00 73.55 N ATOM 659 CA LEU A 64 24.039 12.235 -10.898 1.00 10.24 C ATOM 660 C LEU A 64 25.088 13.342 -10.943 1.00 33.15 C ATOM 661 O LEU A 64 24.853 14.412 -11.504 1.00 2.21 O ATOM 662 CB LEU A 64 23.238 12.328 -9.598 1.00 0.43 C ATOM 663 CG LEU A 64 21.797 11.820 -9.659 1.00 63.31 C ATOM 664 CD1 LEU A 64 21.134 11.930 -8.295 1.00 71.50 C ATOM 665 CD2 LEU A 64 21.004 12.591 -10.704 1.00 34.52 C ATOM 0 H LEU A 64 24.623 10.360 -10.163 1.00 73.55 H new ATOM 0 HA LEU A 64 23.364 12.365 -11.744 1.00 10.24 H new ATOM 0 HB2 LEU A 64 23.767 11.767 -8.828 1.00 0.43 H new ATOM 0 HB3 LEU A 64 23.221 13.370 -9.279 1.00 0.43 H new ATOM 0 HG LEU A 64 21.814 10.769 -9.948 1.00 63.31 H new ATOM 0 HD11 LEU A 64 20.109 11.564 -8.358 1.00 71.50 H new ATOM 0 HD12 LEU A 64 21.689 11.333 -7.572 1.00 71.50 H new ATOM 0 HD13 LEU A 64 21.128 12.972 -7.976 1.00 71.50 H new ATOM 0 HD21 LEU A 64 19.981 12.216 -10.734 1.00 34.52 H new ATOM 0 HD22 LEU A 64 20.995 13.650 -10.446 1.00 34.52 H new ATOM 0 HD23 LEU A 64 21.467 12.460 -11.682 1.00 34.52 H new ATOM 677 N LYS A 65 26.247 13.076 -10.349 1.00 55.12 N ATOM 678 CA LYS A 65 27.334 14.047 -10.324 1.00 10.03 C ATOM 679 C LYS A 65 27.837 14.337 -11.734 1.00 5.20 C ATOM 680 O LYS A 65 28.161 15.478 -12.064 1.00 71.21 O ATOM 681 CB LYS A 65 28.485 13.532 -9.456 1.00 14.22 C ATOM 682 CG LYS A 65 28.147 13.464 -7.976 1.00 42.05 C ATOM 683 CD LYS A 65 29.399 13.337 -7.124 1.00 51.34 C ATOM 684 CE LYS A 65 29.279 12.199 -6.123 1.00 74.31 C ATOM 685 NZ LYS A 65 30.588 11.874 -5.493 1.00 20.33 N ATOM 0 H LYS A 65 26.457 12.196 -9.879 1.00 55.12 H new ATOM 0 HA LYS A 65 26.951 14.974 -9.897 1.00 10.03 H new ATOM 0 HB2 LYS A 65 28.773 12.539 -9.801 1.00 14.22 H new ATOM 0 HB3 LYS A 65 29.351 14.180 -9.593 1.00 14.22 H new ATOM 0 HG2 LYS A 65 27.597 14.359 -7.686 1.00 42.05 H new ATOM 0 HG3 LYS A 65 27.491 12.613 -7.790 1.00 42.05 H new ATOM 0 HD2 LYS A 65 30.262 13.167 -7.767 1.00 51.34 H new ATOM 0 HD3 LYS A 65 29.576 14.273 -6.593 1.00 51.34 H new ATOM 0 HE2 LYS A 65 28.561 12.470 -5.349 1.00 74.31 H new ATOM 0 HE3 LYS A 65 28.888 11.314 -6.625 1.00 74.31 H new ATOM 0 HZ1 LYS A 65 30.464 11.093 -4.817 1.00 20.33 H new ATOM 0 HZ2 LYS A 65 31.266 11.590 -6.229 1.00 20.33 H new ATOM 0 HZ3 LYS A 65 30.950 12.711 -4.993 1.00 20.33 H new ATOM 699 N GLN A 66 27.899 13.298 -12.561 1.00 4.42 N ATOM 700 CA GLN A 66 28.363 13.444 -13.936 1.00 32.43 C ATOM 701 C GLN A 66 27.212 13.824 -14.861 1.00 13.32 C ATOM 702 O GLN A 66 27.426 14.203 -16.013 1.00 64.11 O ATOM 703 CB GLN A 66 29.012 12.145 -14.417 1.00 73.13 C ATOM 704 CG GLN A 66 30.488 12.037 -14.070 1.00 72.01 C ATOM 705 CD GLN A 66 31.011 10.618 -14.179 1.00 52.32 C ATOM 706 OE1 GLN A 66 31.974 10.353 -14.899 1.00 74.15 O ATOM 707 NE2 GLN A 66 30.378 9.697 -13.463 1.00 34.15 N ATOM 0 H GLN A 66 27.634 12.347 -12.303 1.00 4.42 H new ATOM 0 HA GLN A 66 29.104 14.243 -13.961 1.00 32.43 H new ATOM 0 HB2 GLN A 66 28.482 11.300 -13.979 1.00 73.13 H new ATOM 0 HB3 GLN A 66 28.895 12.069 -15.498 1.00 73.13 H new ATOM 0 HG2 GLN A 66 31.062 12.684 -14.734 1.00 72.01 H new ATOM 0 HG3 GLN A 66 30.646 12.402 -13.055 1.00 72.01 H new ATOM 0 HE21 GLN A 66 29.584 9.961 -12.880 1.00 34.15 H new ATOM 0 HE22 GLN A 66 30.685 8.725 -13.496 1.00 34.15 H new ATOM 716 N LEU A 67 25.990 13.721 -14.350 1.00 12.33 N ATOM 717 CA LEU A 67 24.803 14.055 -15.130 1.00 64.33 C ATOM 718 C LEU A 67 24.678 15.564 -15.313 1.00 62.23 C ATOM 719 O LEU A 67 24.017 16.035 -16.238 1.00 64.40 O ATOM 720 CB LEU A 67 23.549 13.506 -14.448 1.00 0.42 C ATOM 721 CG LEU A 67 22.916 12.275 -15.096 1.00 72.13 C ATOM 722 CD1 LEU A 67 21.703 11.817 -14.301 1.00 23.30 C ATOM 723 CD2 LEU A 67 22.530 12.571 -16.538 1.00 75.32 C ATOM 0 H LEU A 67 25.795 13.409 -13.399 1.00 12.33 H new ATOM 0 HA LEU A 67 24.904 13.596 -16.114 1.00 64.33 H new ATOM 0 HB2 LEU A 67 23.799 13.260 -13.416 1.00 0.42 H new ATOM 0 HB3 LEU A 67 22.802 14.299 -14.414 1.00 0.42 H new ATOM 0 HG LEU A 67 23.650 11.469 -15.095 1.00 72.13 H new ATOM 0 HD11 LEU A 67 21.266 10.940 -14.778 1.00 23.30 H new ATOM 0 HD12 LEU A 67 22.008 11.564 -13.285 1.00 23.30 H new ATOM 0 HD13 LEU A 67 20.965 12.618 -14.269 1.00 23.30 H new ATOM 0 HD21 LEU A 67 22.081 11.684 -16.984 1.00 75.32 H new ATOM 0 HD22 LEU A 67 21.813 13.392 -16.562 1.00 75.32 H new ATOM 0 HD23 LEU A 67 23.419 12.850 -17.103 1.00 75.32 H new ATOM 735 N GLY A 68 25.320 16.318 -14.426 1.00 33.24 N ATOM 736 CA GLY A 68 25.269 17.766 -14.508 1.00 23.22 C ATOM 737 C GLY A 68 24.781 18.403 -13.222 1.00 71.11 C ATOM 738 O GLY A 68 24.421 19.580 -13.203 1.00 2.42 O ATOM 0 H GLY A 68 25.874 15.952 -13.652 1.00 33.24 H new ATOM 0 HA2 GLY A 68 26.262 18.149 -14.745 1.00 23.22 H new ATOM 0 HA3 GLY A 68 24.611 18.057 -15.327 1.00 23.22 H new ATOM 742 N ILE A 69 24.766 17.624 -12.146 1.00 22.31 N ATOM 743 CA ILE A 69 24.318 18.119 -10.851 1.00 15.23 C ATOM 744 C ILE A 69 25.499 18.380 -9.923 1.00 10.15 C ATOM 745 O ILE A 69 26.212 17.455 -9.533 1.00 53.11 O ATOM 746 CB ILE A 69 23.355 17.128 -10.171 1.00 73.53 C ATOM 747 CG1 ILE A 69 22.234 16.730 -11.134 1.00 50.22 C ATOM 748 CG2 ILE A 69 22.778 17.735 -8.901 1.00 25.31 C ATOM 749 CD1 ILE A 69 21.227 15.777 -10.529 1.00 64.34 C ATOM 0 H ILE A 69 25.059 16.647 -12.146 1.00 22.31 H new ATOM 0 HA ILE A 69 23.791 19.055 -11.037 1.00 15.23 H new ATOM 0 HB ILE A 69 23.913 16.231 -9.901 1.00 73.53 H new ATOM 0 HG12 ILE A 69 21.716 17.629 -11.467 1.00 50.22 H new ATOM 0 HG13 ILE A 69 22.673 16.268 -12.019 1.00 50.22 H new ATOM 0 HG21 ILE A 69 22.100 17.022 -8.433 1.00 25.31 H new ATOM 0 HG22 ILE A 69 23.588 17.973 -8.211 1.00 25.31 H new ATOM 0 HG23 ILE A 69 22.233 18.646 -9.148 1.00 25.31 H new ATOM 0 HD11 ILE A 69 20.462 15.539 -11.268 1.00 64.34 H new ATOM 0 HD12 ILE A 69 21.732 14.861 -10.221 1.00 64.34 H new ATOM 0 HD13 ILE A 69 20.760 16.243 -9.661 1.00 64.34 H new ATOM 761 N SER A 70 25.700 19.646 -9.570 1.00 75.03 N ATOM 762 CA SER A 70 26.796 20.030 -8.689 1.00 30.42 C ATOM 763 C SER A 70 26.295 20.257 -7.266 1.00 30.43 C ATOM 764 O SER A 70 27.054 20.145 -6.304 1.00 20.34 O ATOM 765 CB SER A 70 27.478 21.296 -9.210 1.00 13.33 C ATOM 766 OG SER A 70 26.949 21.679 -10.468 1.00 5.44 O ATOM 0 H SER A 70 25.117 20.423 -9.881 1.00 75.03 H new ATOM 0 HA SER A 70 27.520 19.216 -8.675 1.00 30.42 H new ATOM 0 HB2 SER A 70 27.344 22.106 -8.493 1.00 13.33 H new ATOM 0 HB3 SER A 70 28.551 21.124 -9.300 1.00 13.33 H new ATOM 0 HG SER A 70 27.400 22.492 -10.779 1.00 5.44 H new ATOM 772 N ALA A 71 25.011 20.576 -7.141 1.00 41.31 N ATOM 773 CA ALA A 71 24.407 20.817 -5.837 1.00 10.23 C ATOM 774 C ALA A 71 24.356 19.537 -5.010 1.00 74.45 C ATOM 775 O ALA A 71 23.403 18.762 -5.104 1.00 54.20 O ATOM 776 CB ALA A 71 23.010 21.398 -6.001 1.00 63.00 C ATOM 0 H ALA A 71 24.369 20.673 -7.928 1.00 41.31 H new ATOM 0 HA ALA A 71 25.028 21.538 -5.305 1.00 10.23 H new ATOM 0 HB1 ALA A 71 22.571 21.573 -5.019 1.00 63.00 H new ATOM 0 HB2 ALA A 71 23.070 22.341 -6.545 1.00 63.00 H new ATOM 0 HB3 ALA A 71 22.387 20.697 -6.557 1.00 63.00 H new ATOM 782 N THR A 72 25.387 19.318 -4.201 1.00 4.10 N ATOM 783 CA THR A 72 25.461 18.130 -3.360 1.00 13.33 C ATOM 784 C THR A 72 24.184 17.953 -2.546 1.00 52.21 C ATOM 785 O THR A 72 23.662 16.846 -2.424 1.00 63.44 O ATOM 786 CB THR A 72 26.663 18.196 -2.399 1.00 60.41 C ATOM 787 OG1 THR A 72 26.621 17.094 -1.485 1.00 74.25 O ATOM 788 CG2 THR A 72 26.666 19.504 -1.623 1.00 55.34 C ATOM 0 H THR A 72 26.183 19.949 -4.110 1.00 4.10 H new ATOM 0 HA THR A 72 25.585 17.277 -4.027 1.00 13.33 H new ATOM 0 HB THR A 72 27.576 18.142 -2.992 1.00 60.41 H new ATOM 0 HG1 THR A 72 27.389 17.142 -0.879 1.00 74.25 H new ATOM 0 HG21 THR A 72 27.524 19.527 -0.951 1.00 55.34 H new ATOM 0 HG22 THR A 72 26.728 20.340 -2.320 1.00 55.34 H new ATOM 0 HG23 THR A 72 25.748 19.584 -1.041 1.00 55.34 H new ATOM 796 N GLY A 73 23.684 19.053 -1.991 1.00 11.04 N ATOM 797 CA GLY A 73 22.471 18.997 -1.196 1.00 11.12 C ATOM 798 C GLY A 73 21.253 18.632 -2.021 1.00 62.03 C ATOM 799 O GLY A 73 20.279 18.091 -1.498 1.00 33.13 O ATOM 0 H GLY A 73 24.097 19.982 -2.078 1.00 11.04 H new ATOM 0 HA2 GLY A 73 22.597 18.266 -0.397 1.00 11.12 H new ATOM 0 HA3 GLY A 73 22.307 19.964 -0.720 1.00 11.12 H new ATOM 803 N HIS A 74 21.307 18.930 -3.316 1.00 34.43 N ATOM 804 CA HIS A 74 20.198 18.630 -4.215 1.00 63.04 C ATOM 805 C HIS A 74 20.275 17.189 -4.711 1.00 20.12 C ATOM 806 O HIS A 74 19.258 16.504 -4.816 1.00 33.41 O ATOM 807 CB HIS A 74 20.205 19.591 -5.404 1.00 53.33 C ATOM 808 CG HIS A 74 19.922 21.013 -5.027 1.00 23.23 C ATOM 809 ND1 HIS A 74 19.898 22.044 -5.942 1.00 4.12 N ATOM 810 CD2 HIS A 74 19.649 21.572 -3.825 1.00 30.03 C ATOM 811 CE1 HIS A 74 19.624 23.176 -5.319 1.00 4.32 C ATOM 812 NE2 HIS A 74 19.468 22.917 -4.033 1.00 41.21 N ATOM 0 H HIS A 74 22.106 19.378 -3.765 1.00 34.43 H new ATOM 0 HA HIS A 74 19.268 18.756 -3.660 1.00 63.04 H new ATOM 0 HB2 HIS A 74 21.177 19.541 -5.896 1.00 53.33 H new ATOM 0 HB3 HIS A 74 19.463 19.262 -6.131 1.00 53.33 H new ATOM 0 HD2 HIS A 74 19.585 21.056 -2.878 1.00 30.03 H new ATOM 0 HE1 HIS A 74 19.542 24.148 -5.782 1.00 4.32 H new ATOM 0 HE2 HIS A 74 19.249 23.604 -3.312 1.00 41.21 H new ATOM 820 N ARG A 75 21.487 16.736 -5.014 1.00 42.43 N ATOM 821 CA ARG A 75 21.696 15.378 -5.500 1.00 71.14 C ATOM 822 C ARG A 75 21.175 14.355 -4.495 1.00 62.33 C ATOM 823 O ARG A 75 20.385 13.475 -4.840 1.00 44.41 O ATOM 824 CB ARG A 75 23.182 15.133 -5.771 1.00 35.33 C ATOM 825 CG ARG A 75 23.462 13.821 -6.485 1.00 23.33 C ATOM 826 CD ARG A 75 24.913 13.728 -6.930 1.00 4.03 C ATOM 827 NE ARG A 75 25.840 13.950 -5.823 1.00 64.42 N ATOM 828 CZ ARG A 75 26.350 15.138 -5.518 1.00 62.32 C ATOM 829 NH1 ARG A 75 26.024 16.206 -6.233 1.00 21.12 N ATOM 830 NH2 ARG A 75 27.188 15.259 -4.496 1.00 54.21 N ATOM 0 H ARG A 75 22.339 17.290 -4.931 1.00 42.43 H new ATOM 0 HA ARG A 75 21.141 15.262 -6.431 1.00 71.14 H new ATOM 0 HB2 ARG A 75 23.574 15.954 -6.371 1.00 35.33 H new ATOM 0 HB3 ARG A 75 23.722 15.144 -4.824 1.00 35.33 H new ATOM 0 HG2 ARG A 75 23.229 12.988 -5.822 1.00 23.33 H new ATOM 0 HG3 ARG A 75 22.808 13.730 -7.352 1.00 23.33 H new ATOM 0 HD2 ARG A 75 25.097 12.746 -7.365 1.00 4.03 H new ATOM 0 HD3 ARG A 75 25.100 14.463 -7.713 1.00 4.03 H new ATOM 0 HE ARG A 75 26.111 13.149 -5.253 1.00 64.42 H new ATOM 0 HH11 ARG A 75 25.380 16.116 -7.019 1.00 21.12 H new ATOM 0 HH12 ARG A 75 26.417 17.117 -5.997 1.00 21.12 H new ATOM 0 HH21 ARG A 75 27.441 14.439 -3.944 1.00 54.21 H new ATOM 0 HH22 ARG A 75 27.579 16.172 -4.263 1.00 54.21 H new ATOM 844 N LYS A 76 21.623 14.475 -3.250 1.00 44.13 N ATOM 845 CA LYS A 76 21.203 13.562 -2.194 1.00 4.44 C ATOM 846 C LYS A 76 19.717 13.725 -1.893 1.00 73.04 C ATOM 847 O LYS A 76 19.102 12.861 -1.267 1.00 4.41 O ATOM 848 CB LYS A 76 22.021 13.809 -0.924 1.00 31.13 C ATOM 849 CG LYS A 76 23.521 13.702 -1.136 1.00 21.44 C ATOM 850 CD LYS A 76 24.293 14.304 0.027 1.00 71.45 C ATOM 851 CE LYS A 76 23.988 13.584 1.331 1.00 35.31 C ATOM 852 NZ LYS A 76 25.210 12.984 1.933 1.00 5.12 N ATOM 0 H LYS A 76 22.278 15.196 -2.947 1.00 44.13 H new ATOM 0 HA LYS A 76 21.376 12.543 -2.539 1.00 4.44 H new ATOM 0 HB2 LYS A 76 21.787 14.801 -0.538 1.00 31.13 H new ATOM 0 HB3 LYS A 76 21.718 13.091 -0.162 1.00 31.13 H new ATOM 0 HG2 LYS A 76 23.799 12.655 -1.255 1.00 21.44 H new ATOM 0 HG3 LYS A 76 23.796 14.212 -2.059 1.00 21.44 H new ATOM 0 HD2 LYS A 76 25.362 14.250 -0.178 1.00 71.45 H new ATOM 0 HD3 LYS A 76 24.040 15.360 0.125 1.00 71.45 H new ATOM 0 HE2 LYS A 76 23.542 14.285 2.037 1.00 35.31 H new ATOM 0 HE3 LYS A 76 23.251 12.802 1.150 1.00 35.31 H new ATOM 0 HZ1 LYS A 76 24.959 12.503 2.820 1.00 5.12 H new ATOM 0 HZ2 LYS A 76 25.622 12.296 1.270 1.00 5.12 H new ATOM 0 HZ3 LYS A 76 25.904 13.733 2.130 1.00 5.12 H new ATOM 866 N ARG A 77 19.144 14.836 -2.346 1.00 24.05 N ATOM 867 CA ARG A 77 17.730 15.111 -2.125 1.00 73.22 C ATOM 868 C ARG A 77 16.863 14.310 -3.093 1.00 22.13 C ATOM 869 O ARG A 77 15.691 14.049 -2.821 1.00 12.10 O ATOM 870 CB ARG A 77 17.447 16.605 -2.288 1.00 42.43 C ATOM 871 CG ARG A 77 16.069 17.021 -1.801 1.00 51.40 C ATOM 872 CD ARG A 77 16.065 18.457 -1.298 1.00 65.43 C ATOM 873 NE ARG A 77 15.815 18.533 0.138 1.00 22.35 N ATOM 874 CZ ARG A 77 15.543 19.665 0.778 1.00 21.31 C ATOM 875 NH1 ARG A 77 15.486 20.809 0.112 1.00 41.44 N ATOM 876 NH2 ARG A 77 15.327 19.653 2.087 1.00 32.12 N ATOM 0 H ARG A 77 19.638 15.560 -2.868 1.00 24.05 H new ATOM 0 HA ARG A 77 17.482 14.810 -1.107 1.00 73.22 H new ATOM 0 HB2 ARG A 77 18.202 17.171 -1.742 1.00 42.43 H new ATOM 0 HB3 ARG A 77 17.547 16.872 -3.340 1.00 42.43 H new ATOM 0 HG2 ARG A 77 15.348 16.917 -2.612 1.00 51.40 H new ATOM 0 HG3 ARG A 77 15.748 16.353 -1.001 1.00 51.40 H new ATOM 0 HD2 ARG A 77 17.024 18.923 -1.524 1.00 65.43 H new ATOM 0 HD3 ARG A 77 15.301 19.025 -1.829 1.00 65.43 H new ATOM 0 HE ARG A 77 15.851 17.670 0.680 1.00 22.35 H new ATOM 0 HH11 ARG A 77 15.651 20.822 -0.894 1.00 41.44 H new ATOM 0 HH12 ARG A 77 15.277 21.677 0.606 1.00 41.44 H new ATOM 0 HH21 ARG A 77 15.370 18.774 2.603 1.00 32.12 H new ATOM 0 HH22 ARG A 77 15.118 20.523 2.577 1.00 32.12 H new ATOM 890 N ILE A 78 17.448 13.924 -4.222 1.00 31.55 N ATOM 891 CA ILE A 78 16.729 13.152 -5.228 1.00 45.34 C ATOM 892 C ILE A 78 16.838 11.656 -4.956 1.00 23.03 C ATOM 893 O ILE A 78 15.830 10.953 -4.874 1.00 52.55 O ATOM 894 CB ILE A 78 17.259 13.444 -6.645 1.00 12.52 C ATOM 895 CG1 ILE A 78 16.996 14.904 -7.020 1.00 52.32 C ATOM 896 CG2 ILE A 78 16.613 12.508 -7.655 1.00 65.31 C ATOM 897 CD1 ILE A 78 18.248 15.668 -7.391 1.00 31.21 C ATOM 0 H ILE A 78 18.417 14.133 -4.463 1.00 31.55 H new ATOM 0 HA ILE A 78 15.683 13.454 -5.169 1.00 45.34 H new ATOM 0 HB ILE A 78 18.335 13.273 -6.657 1.00 12.52 H new ATOM 0 HG12 ILE A 78 16.299 14.936 -7.858 1.00 52.32 H new ATOM 0 HG13 ILE A 78 16.510 15.404 -6.182 1.00 52.32 H new ATOM 0 HG21 ILE A 78 16.997 12.726 -8.651 1.00 65.31 H new ATOM 0 HG22 ILE A 78 16.846 11.475 -7.395 1.00 65.31 H new ATOM 0 HG23 ILE A 78 15.532 12.650 -7.644 1.00 65.31 H new ATOM 0 HD11 ILE A 78 17.986 16.695 -7.645 1.00 31.21 H new ATOM 0 HD12 ILE A 78 18.938 15.668 -6.547 1.00 31.21 H new ATOM 0 HD13 ILE A 78 18.724 15.192 -8.249 1.00 31.21 H new ATOM 909 N LEU A 79 18.068 11.174 -4.813 1.00 41.24 N ATOM 910 CA LEU A 79 18.310 9.760 -4.547 1.00 51.34 C ATOM 911 C LEU A 79 17.545 9.300 -3.310 1.00 40.44 C ATOM 912 O LEU A 79 17.066 8.168 -3.250 1.00 25.30 O ATOM 913 CB LEU A 79 19.806 9.505 -4.360 1.00 4.12 C ATOM 914 CG LEU A 79 20.657 9.535 -5.630 1.00 52.13 C ATOM 915 CD1 LEU A 79 22.044 10.081 -5.331 1.00 43.31 C ATOM 916 CD2 LEU A 79 20.749 8.145 -6.243 1.00 44.30 C ATOM 0 H LEU A 79 18.913 11.742 -4.877 1.00 41.24 H new ATOM 0 HA LEU A 79 17.955 9.188 -5.404 1.00 51.34 H new ATOM 0 HB2 LEU A 79 20.197 10.250 -3.667 1.00 4.12 H new ATOM 0 HB3 LEU A 79 19.932 8.532 -3.886 1.00 4.12 H new ATOM 0 HG LEU A 79 20.177 10.197 -6.351 1.00 52.13 H new ATOM 0 HD11 LEU A 79 22.635 10.095 -6.247 1.00 43.31 H new ATOM 0 HD12 LEU A 79 21.959 11.094 -4.939 1.00 43.31 H new ATOM 0 HD13 LEU A 79 22.534 9.446 -4.593 1.00 43.31 H new ATOM 0 HD21 LEU A 79 21.358 8.185 -7.146 1.00 44.30 H new ATOM 0 HD22 LEU A 79 21.205 7.461 -5.527 1.00 44.30 H new ATOM 0 HD23 LEU A 79 19.749 7.792 -6.495 1.00 44.30 H new ATOM 928 N ARG A 80 17.432 10.187 -2.327 1.00 42.31 N ATOM 929 CA ARG A 80 16.724 9.873 -1.092 1.00 25.40 C ATOM 930 C ARG A 80 15.254 9.574 -1.369 1.00 31.00 C ATOM 931 O ARG A 80 14.577 8.932 -0.564 1.00 44.13 O ATOM 932 CB ARG A 80 16.843 11.033 -0.102 1.00 34.33 C ATOM 933 CG ARG A 80 16.263 10.725 1.269 1.00 24.53 C ATOM 934 CD ARG A 80 15.031 11.569 1.556 1.00 24.52 C ATOM 935 NE ARG A 80 15.382 12.908 2.022 1.00 74.33 N ATOM 936 CZ ARG A 80 15.746 13.180 3.270 1.00 64.04 C ATOM 937 NH1 ARG A 80 15.809 12.211 4.172 1.00 71.40 N ATOM 938 NH2 ARG A 80 16.050 14.424 3.617 1.00 42.10 N ATOM 0 H ARG A 80 17.822 11.129 -2.362 1.00 42.31 H new ATOM 0 HA ARG A 80 17.181 8.985 -0.656 1.00 25.40 H new ATOM 0 HB2 ARG A 80 17.894 11.299 0.009 1.00 34.33 H new ATOM 0 HB3 ARG A 80 16.336 11.905 -0.514 1.00 34.33 H new ATOM 0 HG2 ARG A 80 16.002 9.668 1.326 1.00 24.53 H new ATOM 0 HG3 ARG A 80 17.017 10.909 2.034 1.00 24.53 H new ATOM 0 HD2 ARG A 80 14.426 11.646 0.653 1.00 24.52 H new ATOM 0 HD3 ARG A 80 14.418 11.072 2.308 1.00 24.52 H new ATOM 0 HE ARG A 80 15.346 13.676 1.352 1.00 74.33 H new ATOM 0 HH11 ARG A 80 15.578 11.253 3.909 1.00 71.40 H new ATOM 0 HH12 ARG A 80 16.089 12.423 5.130 1.00 71.40 H new ATOM 0 HH21 ARG A 80 16.004 15.172 2.925 1.00 42.10 H new ATOM 0 HH22 ARG A 80 16.329 14.632 4.576 1.00 42.10 H new ATOM 952 N LEU A 81 14.765 10.044 -2.511 1.00 63.13 N ATOM 953 CA LEU A 81 13.374 9.828 -2.895 1.00 25.10 C ATOM 954 C LEU A 81 13.244 8.616 -3.812 1.00 24.23 C ATOM 955 O LEU A 81 12.235 7.911 -3.787 1.00 33.41 O ATOM 956 CB LEU A 81 12.818 11.071 -3.592 1.00 62.20 C ATOM 957 CG LEU A 81 11.319 11.058 -3.892 1.00 71.50 C ATOM 958 CD1 LEU A 81 10.547 11.761 -2.787 1.00 1.24 C ATOM 959 CD2 LEU A 81 11.039 11.709 -5.239 1.00 33.15 C ATOM 0 H LEU A 81 15.311 10.577 -3.188 1.00 63.13 H new ATOM 0 HA LEU A 81 12.798 9.638 -1.989 1.00 25.10 H new ATOM 0 HB2 LEU A 81 13.036 11.940 -2.971 1.00 62.20 H new ATOM 0 HB3 LEU A 81 13.355 11.207 -4.531 1.00 62.20 H new ATOM 0 HG LEU A 81 10.986 10.021 -3.936 1.00 71.50 H new ATOM 0 HD11 LEU A 81 9.482 11.742 -3.018 1.00 1.24 H new ATOM 0 HD12 LEU A 81 10.722 11.251 -1.840 1.00 1.24 H new ATOM 0 HD13 LEU A 81 10.883 12.795 -2.710 1.00 1.24 H new ATOM 0 HD21 LEU A 81 9.967 11.691 -5.436 1.00 33.15 H new ATOM 0 HD22 LEU A 81 11.388 12.742 -5.224 1.00 33.15 H new ATOM 0 HD23 LEU A 81 11.561 11.161 -6.023 1.00 33.15 H new ATOM 971 N LEU A 82 14.273 8.378 -4.618 1.00 73.43 N ATOM 972 CA LEU A 82 14.275 7.249 -5.542 1.00 60.41 C ATOM 973 C LEU A 82 14.143 5.929 -4.789 1.00 61.31 C ATOM 974 O LEU A 82 13.466 5.008 -5.246 1.00 44.02 O ATOM 975 CB LEU A 82 15.558 7.248 -6.374 1.00 64.05 C ATOM 976 CG LEU A 82 15.418 6.784 -7.825 1.00 14.13 C ATOM 977 CD1 LEU A 82 16.703 7.043 -8.595 1.00 52.42 C ATOM 978 CD2 LEU A 82 15.049 5.309 -7.879 1.00 62.43 C ATOM 0 H LEU A 82 15.116 8.951 -4.650 1.00 73.43 H new ATOM 0 HA LEU A 82 13.418 7.354 -6.207 1.00 60.41 H new ATOM 0 HB2 LEU A 82 15.967 8.258 -6.375 1.00 64.05 H new ATOM 0 HB3 LEU A 82 16.288 6.608 -5.878 1.00 64.05 H new ATOM 0 HG LEU A 82 14.617 7.356 -8.294 1.00 14.13 H new ATOM 0 HD11 LEU A 82 16.584 6.706 -9.625 1.00 52.42 H new ATOM 0 HD12 LEU A 82 16.924 8.110 -8.585 1.00 52.42 H new ATOM 0 HD13 LEU A 82 17.523 6.498 -8.128 1.00 52.42 H new ATOM 0 HD21 LEU A 82 14.953 4.996 -8.919 1.00 62.43 H new ATOM 0 HD22 LEU A 82 15.828 4.721 -7.393 1.00 62.43 H new ATOM 0 HD23 LEU A 82 14.101 5.152 -7.364 1.00 62.43 H new ATOM 990 N GLN A 83 14.793 5.846 -3.632 1.00 74.35 N ATOM 991 CA GLN A 83 14.746 4.639 -2.816 1.00 20.33 C ATOM 992 C GLN A 83 13.329 4.372 -2.319 1.00 30.20 C ATOM 993 O GLN A 83 12.814 3.260 -2.445 1.00 52.33 O ATOM 994 CB GLN A 83 15.701 4.765 -1.627 1.00 74.31 C ATOM 995 CG GLN A 83 17.077 4.173 -1.886 1.00 75.33 C ATOM 996 CD GLN A 83 18.017 4.343 -0.709 1.00 55.43 C ATOM 997 OE1 GLN A 83 17.580 4.462 0.436 1.00 24.52 O ATOM 998 NE2 GLN A 83 19.315 4.357 -0.986 1.00 3.14 N ATOM 0 H GLN A 83 15.357 6.599 -3.240 1.00 74.35 H new ATOM 0 HA GLN A 83 15.058 3.799 -3.437 1.00 20.33 H new ATOM 0 HB2 GLN A 83 15.811 5.819 -1.370 1.00 74.31 H new ATOM 0 HB3 GLN A 83 15.259 4.270 -0.762 1.00 74.31 H new ATOM 0 HG2 GLN A 83 16.975 3.112 -2.114 1.00 75.33 H new ATOM 0 HG3 GLN A 83 17.513 4.647 -2.765 1.00 75.33 H new ATOM 0 HE21 GLN A 83 19.632 4.255 -1.950 1.00 3.14 H new ATOM 0 HE22 GLN A 83 19.996 4.470 -0.235 1.00 3.14 H new