USER MOD reduce.3.24.130724 H: found=0, std=0, add=516, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 517 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 67 ASN :FLIP amide:sc= -2.05! C(o=-3.7!,f=-3.6!) USER MOD Set 1.2: A 72 MET CE :methyl -158:sc= 0 (180deg=-0.308) USER MOD Set 1.3: A 74 ASN :FLIP amide:sc= -1.54 F(o=-6.7!,f=-3.6) USER MOD Set 2.1: A 11 THR OG1 : rot 87:sc= 0.808 USER MOD Set 2.2: A 48 HIS : no HE2:sc= 0.0449 K(o=0.85,f=-2.8!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0775 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -1.7 X(o=-1.7,f=-2.1) USER MOD Single : A 31 ASN : amide:sc= -1.99! C(o=-2!,f=-9.8!) USER MOD Single : A 33 SER OG : rot 110:sc= 0.626 USER MOD Single : A 35 LYS NZ :NH3+ -170:sc=-0.00901 (180deg=-0.12) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl 136:sc= -0.0027 (180deg=-0.924) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 92:sc= 1.2 USER MOD Single : A 70 THR OG1 : rot 164:sc= 1.73 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 -11.817 6.733 -3.514 1.00 1.46 N ATOM 2 CA GLY A 10 -10.940 6.267 -2.415 1.00 1.08 C ATOM 3 C GLY A 10 -11.333 4.895 -1.914 1.00 0.90 C ATOM 4 O GLY A 10 -12.278 4.290 -2.420 1.00 1.21 O ATOM 0 HA2 GLY A 10 -9.907 6.243 -2.762 1.00 1.08 H new ATOM 0 HA3 GLY A 10 -10.983 6.979 -1.591 1.00 1.08 H new ATOM 8 N THR A 11 -10.613 4.395 -0.920 1.00 0.72 N ATOM 9 CA THR A 11 -10.896 3.104 -0.360 1.00 0.56 C ATOM 10 C THR A 11 -11.207 3.212 1.120 1.00 0.60 C ATOM 11 O THR A 11 -11.591 4.268 1.622 1.00 1.21 O ATOM 12 CB THR A 11 -9.710 2.150 -0.552 1.00 0.62 C ATOM 13 OG1 THR A 11 -8.566 2.865 -1.032 1.00 0.87 O ATOM 14 CG2 THR A 11 -10.079 1.020 -1.494 1.00 0.53 C ATOM 0 H THR A 11 -9.824 4.877 -0.489 1.00 0.72 H new ATOM 0 HA THR A 11 -11.766 2.708 -0.884 1.00 0.56 H new ATOM 0 HB THR A 11 -9.457 1.713 0.414 1.00 0.62 H new ATOM 0 HG1 THR A 11 -8.061 3.222 -0.272 1.00 0.87 H new ATOM 0 HG21 THR A 11 -9.224 0.355 -1.617 1.00 0.53 H new ATOM 0 HG22 THR A 11 -10.918 0.460 -1.080 1.00 0.53 H new ATOM 0 HG23 THR A 11 -10.361 1.432 -2.463 1.00 0.53 H new ATOM 22 N TYR A 12 -11.012 2.104 1.797 1.00 0.44 N ATOM 23 CA TYR A 12 -11.381 1.949 3.187 1.00 0.37 C ATOM 24 C TYR A 12 -10.307 1.148 3.898 1.00 0.37 C ATOM 25 O TYR A 12 -9.194 1.004 3.385 1.00 0.41 O ATOM 26 CB TYR A 12 -12.686 1.187 3.276 1.00 0.41 C ATOM 27 CG TYR A 12 -13.657 1.521 2.178 1.00 0.47 C ATOM 28 CD1 TYR A 12 -14.520 2.591 2.296 1.00 0.56 C ATOM 29 CD2 TYR A 12 -13.688 0.772 1.015 1.00 0.57 C ATOM 30 CE1 TYR A 12 -15.398 2.909 1.282 1.00 0.64 C ATOM 31 CE2 TYR A 12 -14.552 1.079 -0.004 1.00 0.67 C ATOM 32 CZ TYR A 12 -15.411 2.148 0.130 1.00 0.66 C ATOM 33 OH TYR A 12 -16.279 2.464 -0.891 1.00 0.79 O ATOM 0 H TYR A 12 -10.586 1.271 1.392 1.00 0.44 H new ATOM 0 HA TYR A 12 -11.488 2.931 3.648 1.00 0.37 H new ATOM 0 HB2 TYR A 12 -12.475 0.118 3.249 1.00 0.41 H new ATOM 0 HB3 TYR A 12 -13.153 1.396 4.238 1.00 0.41 H new ATOM 0 HD1 TYR A 12 -14.507 3.188 3.196 1.00 0.56 H new ATOM 0 HD2 TYR A 12 -13.020 -0.070 0.908 1.00 0.57 H new ATOM 0 HE1 TYR A 12 -16.071 3.747 1.388 1.00 0.64 H new ATOM 0 HE2 TYR A 12 -14.559 0.486 -0.907 1.00 0.67 H new ATOM 0 HH TYR A 12 -16.160 1.831 -1.629 1.00 0.79 H new ATOM 43 N ARG A 13 -10.652 0.605 5.056 1.00 0.38 N ATOM 44 CA ARG A 13 -9.812 -0.368 5.729 1.00 0.40 C ATOM 45 C ARG A 13 -10.610 -1.103 6.792 1.00 0.54 C ATOM 46 O ARG A 13 -11.500 -0.525 7.413 1.00 0.76 O ATOM 47 CB ARG A 13 -8.605 0.294 6.370 1.00 0.49 C ATOM 48 CG ARG A 13 -7.666 -0.705 7.015 1.00 0.61 C ATOM 49 CD ARG A 13 -6.603 -0.018 7.834 1.00 0.36 C ATOM 50 NE ARG A 13 -7.093 0.393 9.151 1.00 0.97 N ATOM 51 CZ ARG A 13 -6.985 1.627 9.647 1.00 0.99 C ATOM 52 NH1 ARG A 13 -6.484 2.609 8.909 1.00 1.29 N ATOM 53 NH2 ARG A 13 -7.398 1.879 10.882 1.00 1.67 N ATOM 0 H ARG A 13 -11.516 0.826 5.551 1.00 0.38 H new ATOM 0 HA ARG A 13 -9.460 -1.077 4.980 1.00 0.40 H new ATOM 0 HB2 ARG A 13 -8.062 0.861 5.614 1.00 0.49 H new ATOM 0 HB3 ARG A 13 -8.943 1.007 7.122 1.00 0.49 H new ATOM 0 HG2 ARG A 13 -8.236 -1.382 7.651 1.00 0.61 H new ATOM 0 HG3 ARG A 13 -7.195 -1.314 6.243 1.00 0.61 H new ATOM 0 HD2 ARG A 13 -5.753 -0.689 7.959 1.00 0.36 H new ATOM 0 HD3 ARG A 13 -6.241 0.857 7.294 1.00 0.36 H new ATOM 0 HE ARG A 13 -7.549 -0.313 9.729 1.00 0.97 H new ATOM 0 HH11 ARG A 13 -6.178 2.424 7.954 1.00 1.29 H new ATOM 0 HH12 ARG A 13 -6.405 3.549 9.297 1.00 1.29 H new ATOM 0 HH21 ARG A 13 -7.797 1.131 11.449 1.00 1.67 H new ATOM 0 HH22 ARG A 13 -7.317 2.821 11.265 1.00 1.67 H new ATOM 67 N GLY A 14 -10.288 -2.376 6.994 1.00 0.54 N ATOM 68 CA GLY A 14 -10.981 -3.166 7.995 1.00 0.68 C ATOM 69 C GLY A 14 -12.461 -3.283 7.715 1.00 0.77 C ATOM 70 O GLY A 14 -13.285 -3.165 8.620 1.00 1.39 O ATOM 0 H GLY A 14 -9.560 -2.875 6.483 1.00 0.54 H new ATOM 0 HA2 GLY A 14 -10.542 -4.163 8.035 1.00 0.68 H new ATOM 0 HA3 GLY A 14 -10.834 -2.714 8.976 1.00 0.68 H new ATOM 74 N ARG A 15 -12.799 -3.509 6.458 1.00 0.70 N ATOM 75 CA ARG A 15 -14.191 -3.624 6.054 1.00 0.80 C ATOM 76 C ARG A 15 -14.325 -4.552 4.864 1.00 0.91 C ATOM 77 O ARG A 15 -15.184 -4.368 4.002 1.00 1.43 O ATOM 78 CB ARG A 15 -14.789 -2.239 5.752 1.00 0.84 C ATOM 79 CG ARG A 15 -13.970 -1.384 4.800 1.00 0.83 C ATOM 80 CD ARG A 15 -14.403 -1.566 3.354 1.00 0.65 C ATOM 81 NE ARG A 15 -15.839 -1.339 3.194 1.00 0.82 N ATOM 82 CZ ARG A 15 -16.541 -1.673 2.113 1.00 1.18 C ATOM 83 NH1 ARG A 15 -15.940 -2.211 1.059 1.00 1.85 N ATOM 84 NH2 ARG A 15 -17.850 -1.469 2.091 1.00 1.29 N ATOM 0 H ARG A 15 -12.128 -3.617 5.697 1.00 0.70 H new ATOM 0 HA ARG A 15 -14.755 -4.055 6.881 1.00 0.80 H new ATOM 0 HB2 ARG A 15 -15.786 -2.373 5.331 1.00 0.84 H new ATOM 0 HB3 ARG A 15 -14.910 -1.699 6.691 1.00 0.84 H new ATOM 0 HG2 ARG A 15 -14.069 -0.335 5.079 1.00 0.83 H new ATOM 0 HG3 ARG A 15 -12.915 -1.642 4.898 1.00 0.83 H new ATOM 0 HD2 ARG A 15 -13.851 -0.875 2.718 1.00 0.65 H new ATOM 0 HD3 ARG A 15 -14.153 -2.574 3.022 1.00 0.65 H new ATOM 0 HE ARG A 15 -16.338 -0.894 3.964 1.00 0.82 H new ATOM 0 HH11 ARG A 15 -14.933 -2.372 1.073 1.00 1.85 H new ATOM 0 HH12 ARG A 15 -16.485 -2.464 0.235 1.00 1.85 H new ATOM 0 HH21 ARG A 15 -18.316 -1.058 2.900 1.00 1.29 H new ATOM 0 HH22 ARG A 15 -18.392 -1.723 1.265 1.00 1.29 H new ATOM 98 N GLY A 16 -13.479 -5.564 4.831 1.00 0.78 N ATOM 99 CA GLY A 16 -13.449 -6.450 3.695 1.00 0.88 C ATOM 100 C GLY A 16 -12.850 -5.766 2.495 1.00 0.76 C ATOM 101 O GLY A 16 -13.186 -6.089 1.357 1.00 1.05 O ATOM 0 H GLY A 16 -12.813 -5.787 5.571 1.00 0.78 H new ATOM 0 HA2 GLY A 16 -12.869 -7.340 3.938 1.00 0.88 H new ATOM 0 HA3 GLY A 16 -14.460 -6.783 3.462 1.00 0.88 H new ATOM 105 N VAL A 17 -11.980 -4.794 2.763 1.00 0.43 N ATOM 106 CA VAL A 17 -11.346 -4.014 1.699 1.00 0.29 C ATOM 107 C VAL A 17 -10.743 -4.883 0.627 1.00 0.25 C ATOM 108 O VAL A 17 -9.950 -5.787 0.891 1.00 0.33 O ATOM 109 CB VAL A 17 -10.272 -3.036 2.209 1.00 0.23 C ATOM 110 CG1 VAL A 17 -10.940 -1.759 2.636 1.00 0.27 C ATOM 111 CG2 VAL A 17 -9.467 -3.651 3.342 1.00 0.26 C ATOM 0 H VAL A 17 -11.698 -4.527 3.706 1.00 0.43 H new ATOM 0 HA VAL A 17 -12.163 -3.431 1.274 1.00 0.29 H new ATOM 0 HB VAL A 17 -9.568 -2.817 1.406 1.00 0.23 H new ATOM 0 HG11 VAL A 17 -10.188 -1.059 2.999 1.00 0.27 H new ATOM 0 HG12 VAL A 17 -11.464 -1.321 1.786 1.00 0.27 H new ATOM 0 HG13 VAL A 17 -11.654 -1.970 3.432 1.00 0.27 H new ATOM 0 HG21 VAL A 17 -8.716 -2.939 3.683 1.00 0.26 H new ATOM 0 HG22 VAL A 17 -10.133 -3.899 4.168 1.00 0.26 H new ATOM 0 HG23 VAL A 17 -8.974 -4.557 2.988 1.00 0.26 H new ATOM 121 N ALA A 18 -11.141 -4.587 -0.582 1.00 0.25 N ATOM 122 CA ALA A 18 -10.647 -5.290 -1.743 1.00 0.27 C ATOM 123 C ALA A 18 -9.602 -4.444 -2.427 1.00 0.23 C ATOM 124 O ALA A 18 -8.790 -4.952 -3.201 1.00 0.25 O ATOM 125 CB ALA A 18 -11.783 -5.633 -2.696 1.00 0.35 C ATOM 0 H ALA A 18 -11.817 -3.852 -0.793 1.00 0.25 H new ATOM 0 HA ALA A 18 -10.195 -6.230 -1.428 1.00 0.27 H new ATOM 0 HB1 ALA A 18 -11.384 -6.162 -3.562 1.00 0.35 H new ATOM 0 HB2 ALA A 18 -12.507 -6.267 -2.185 1.00 0.35 H new ATOM 0 HB3 ALA A 18 -12.272 -4.716 -3.024 1.00 0.35 H new ATOM 131 N LEU A 19 -9.635 -3.142 -2.120 1.00 0.21 N ATOM 132 CA LEU A 19 -8.658 -2.192 -2.623 1.00 0.20 C ATOM 133 C LEU A 19 -8.745 -2.129 -4.164 1.00 0.25 C ATOM 134 O LEU A 19 -9.425 -2.946 -4.789 1.00 0.49 O ATOM 135 CB LEU A 19 -7.289 -2.620 -2.056 1.00 0.20 C ATOM 136 CG LEU A 19 -6.066 -1.745 -2.293 1.00 0.28 C ATOM 137 CD1 LEU A 19 -5.579 -1.849 -3.703 1.00 0.99 C ATOM 138 CD2 LEU A 19 -6.321 -0.305 -1.911 1.00 1.14 C ATOM 0 H LEU A 19 -10.343 -2.726 -1.515 1.00 0.21 H new ATOM 0 HA LEU A 19 -8.840 -1.168 -2.297 1.00 0.20 H new ATOM 0 HB2 LEU A 19 -7.404 -2.733 -0.978 1.00 0.20 H new ATOM 0 HB3 LEU A 19 -7.065 -3.608 -2.458 1.00 0.20 H new ATOM 0 HG LEU A 19 -5.278 -2.121 -1.641 1.00 0.28 H new ATOM 0 HD11 LEU A 19 -4.705 -1.211 -3.834 1.00 0.99 H new ATOM 0 HD12 LEU A 19 -5.309 -2.883 -3.919 1.00 0.99 H new ATOM 0 HD13 LEU A 19 -6.367 -1.530 -4.385 1.00 0.99 H new ATOM 0 HD21 LEU A 19 -5.423 0.285 -2.096 1.00 1.14 H new ATOM 0 HD22 LEU A 19 -7.144 0.090 -2.508 1.00 1.14 H new ATOM 0 HD23 LEU A 19 -6.580 -0.249 -0.854 1.00 1.14 H new ATOM 150 N THR A 20 -8.141 -1.125 -4.778 1.00 0.37 N ATOM 151 CA THR A 20 -8.108 -1.071 -6.228 1.00 0.37 C ATOM 152 C THR A 20 -7.380 -2.301 -6.798 1.00 0.35 C ATOM 153 O THR A 20 -6.755 -3.065 -6.059 1.00 0.44 O ATOM 154 CB THR A 20 -7.491 0.245 -6.760 1.00 0.48 C ATOM 155 OG1 THR A 20 -7.468 0.255 -8.193 1.00 0.88 O ATOM 156 CG2 THR A 20 -6.093 0.462 -6.220 1.00 0.45 C ATOM 0 H THR A 20 -7.675 -0.350 -4.305 1.00 0.37 H new ATOM 0 HA THR A 20 -9.141 -1.088 -6.575 1.00 0.37 H new ATOM 0 HB THR A 20 -8.122 1.062 -6.410 1.00 0.48 H new ATOM 0 HG1 THR A 20 -7.076 1.096 -8.508 1.00 0.88 H new ATOM 0 HG21 THR A 20 -5.691 1.395 -6.615 1.00 0.45 H new ATOM 0 HG22 THR A 20 -6.127 0.513 -5.132 1.00 0.45 H new ATOM 0 HG23 THR A 20 -5.453 -0.366 -6.524 1.00 0.45 H new ATOM 164 N ASP A 21 -7.465 -2.506 -8.093 1.00 0.35 N ATOM 165 CA ASP A 21 -7.049 -3.778 -8.686 1.00 0.37 C ATOM 166 C ASP A 21 -5.555 -4.066 -8.511 1.00 0.32 C ATOM 167 O ASP A 21 -5.181 -5.183 -8.149 1.00 0.37 O ATOM 168 CB ASP A 21 -7.435 -3.847 -10.169 1.00 0.44 C ATOM 169 CG ASP A 21 -6.807 -2.750 -11.008 1.00 1.28 C ATOM 170 OD1 ASP A 21 -7.260 -1.590 -10.916 1.00 2.15 O ATOM 171 OD2 ASP A 21 -5.850 -3.042 -11.756 1.00 1.65 O ATOM 0 H ASP A 21 -7.815 -1.819 -8.761 1.00 0.35 H new ATOM 0 HA ASP A 21 -7.586 -4.554 -8.140 1.00 0.37 H new ATOM 0 HB2 ASP A 21 -7.137 -4.816 -10.569 1.00 0.44 H new ATOM 0 HB3 ASP A 21 -8.520 -3.786 -10.257 1.00 0.44 H new ATOM 176 N ASP A 22 -4.709 -3.073 -8.733 1.00 0.29 N ATOM 177 CA ASP A 22 -3.268 -3.311 -8.764 1.00 0.28 C ATOM 178 C ASP A 22 -2.669 -3.424 -7.361 1.00 0.22 C ATOM 179 O ASP A 22 -2.157 -4.477 -6.988 1.00 0.22 O ATOM 180 CB ASP A 22 -2.577 -2.198 -9.550 1.00 0.38 C ATOM 181 CG ASP A 22 -1.114 -2.486 -9.820 1.00 1.06 C ATOM 182 OD1 ASP A 22 -0.819 -3.437 -10.570 1.00 1.01 O ATOM 183 OD2 ASP A 22 -0.249 -1.767 -9.268 1.00 2.05 O ATOM 0 H ASP A 22 -4.987 -2.105 -8.893 1.00 0.29 H new ATOM 0 HA ASP A 22 -3.101 -4.267 -9.260 1.00 0.28 H new ATOM 0 HB2 ASP A 22 -3.095 -2.055 -10.498 1.00 0.38 H new ATOM 0 HB3 ASP A 22 -2.662 -1.263 -8.996 1.00 0.38 H new ATOM 188 N GLU A 23 -2.749 -2.333 -6.601 1.00 0.23 N ATOM 189 CA GLU A 23 -2.119 -2.242 -5.271 1.00 0.24 C ATOM 190 C GLU A 23 -2.364 -3.473 -4.390 1.00 0.17 C ATOM 191 O GLU A 23 -1.479 -3.879 -3.647 1.00 0.17 O ATOM 192 CB GLU A 23 -2.594 -1.007 -4.511 1.00 0.34 C ATOM 193 CG GLU A 23 -2.615 0.265 -5.340 1.00 0.60 C ATOM 194 CD GLU A 23 -3.081 1.464 -4.543 1.00 1.17 C ATOM 195 OE1 GLU A 23 -4.191 1.405 -3.974 1.00 2.01 O ATOM 196 OE2 GLU A 23 -2.334 2.460 -4.473 1.00 1.66 O ATOM 0 H GLU A 23 -3.248 -1.488 -6.881 1.00 0.23 H new ATOM 0 HA GLU A 23 -1.050 -2.176 -5.474 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -3.597 -1.194 -4.128 1.00 0.34 H new ATOM 0 HB3 GLU A 23 -1.946 -0.854 -3.648 1.00 0.34 H new ATOM 0 HG2 GLU A 23 -1.616 0.458 -5.731 1.00 0.60 H new ATOM 0 HG3 GLU A 23 -3.272 0.125 -6.199 1.00 0.60 H new ATOM 203 N TYR A 24 -3.555 -4.057 -4.454 1.00 0.13 N ATOM 204 CA TYR A 24 -3.893 -5.195 -3.602 1.00 0.12 C ATOM 205 C TYR A 24 -3.003 -6.400 -3.943 1.00 0.12 C ATOM 206 O TYR A 24 -2.292 -6.928 -3.087 1.00 0.14 O ATOM 207 CB TYR A 24 -5.385 -5.512 -3.770 1.00 0.12 C ATOM 208 CG TYR A 24 -5.935 -6.581 -2.836 1.00 0.11 C ATOM 209 CD1 TYR A 24 -5.776 -7.951 -3.098 1.00 0.15 C ATOM 210 CD2 TYR A 24 -6.602 -6.217 -1.671 1.00 0.11 C ATOM 211 CE1 TYR A 24 -6.269 -8.901 -2.223 1.00 0.17 C ATOM 212 CE2 TYR A 24 -7.093 -7.168 -0.798 1.00 0.14 C ATOM 213 CZ TYR A 24 -6.956 -8.571 -1.172 1.00 0.15 C ATOM 214 OH TYR A 24 -7.419 -9.453 -0.210 1.00 0.22 O ATOM 0 H TYR A 24 -4.302 -3.764 -5.084 1.00 0.13 H new ATOM 0 HA TYR A 24 -3.708 -4.952 -2.556 1.00 0.12 H new ATOM 0 HB2 TYR A 24 -5.953 -4.594 -3.619 1.00 0.12 H new ATOM 0 HB3 TYR A 24 -5.558 -5.828 -4.799 1.00 0.12 H new ATOM 0 HD1 TYR A 24 -5.262 -8.267 -3.994 1.00 0.15 H new ATOM 0 HD2 TYR A 24 -6.739 -5.170 -1.445 1.00 0.11 H new ATOM 0 HE1 TYR A 24 -6.078 -9.946 -2.419 1.00 0.17 H new ATOM 0 HE2 TYR A 24 -7.563 -6.882 0.131 1.00 0.14 H new ATOM 0 HH TYR A 24 -7.908 -8.958 0.480 1.00 0.22 H new ATOM 224 N ASP A 25 -3.060 -6.832 -5.194 1.00 0.14 N ATOM 225 CA ASP A 25 -2.130 -7.849 -5.703 1.00 0.18 C ATOM 226 C ASP A 25 -0.678 -7.462 -5.420 1.00 0.16 C ATOM 227 O ASP A 25 0.140 -8.298 -5.021 1.00 0.17 O ATOM 228 CB ASP A 25 -2.324 -8.070 -7.205 1.00 0.25 C ATOM 229 CG ASP A 25 -3.260 -9.222 -7.513 1.00 1.04 C ATOM 230 OD1 ASP A 25 -4.490 -9.048 -7.372 1.00 1.80 O ATOM 231 OD2 ASP A 25 -2.775 -10.311 -7.883 1.00 1.58 O ATOM 0 H ASP A 25 -3.737 -6.499 -5.881 1.00 0.14 H new ATOM 0 HA ASP A 25 -2.351 -8.780 -5.180 1.00 0.18 H new ATOM 0 HB2 ASP A 25 -2.718 -7.158 -7.654 1.00 0.25 H new ATOM 0 HB3 ASP A 25 -1.356 -8.261 -7.668 1.00 0.25 H new ATOM 236 N GLU A 26 -0.370 -6.186 -5.594 1.00 0.15 N ATOM 237 CA GLU A 26 0.982 -5.685 -5.376 1.00 0.15 C ATOM 238 C GLU A 26 1.362 -5.708 -3.891 1.00 0.12 C ATOM 239 O GLU A 26 2.543 -5.725 -3.544 1.00 0.12 O ATOM 240 CB GLU A 26 1.110 -4.271 -5.928 1.00 0.22 C ATOM 241 CG GLU A 26 0.880 -4.175 -7.427 1.00 0.50 C ATOM 242 CD GLU A 26 1.774 -5.096 -8.229 1.00 0.65 C ATOM 243 OE1 GLU A 26 2.896 -4.681 -8.592 1.00 0.59 O ATOM 244 OE2 GLU A 26 1.353 -6.233 -8.523 1.00 1.27 O ATOM 0 H GLU A 26 -1.040 -5.475 -5.887 1.00 0.15 H new ATOM 0 HA GLU A 26 1.671 -6.344 -5.905 1.00 0.15 H new ATOM 0 HB2 GLU A 26 0.395 -3.626 -5.418 1.00 0.22 H new ATOM 0 HB3 GLU A 26 2.105 -3.889 -5.697 1.00 0.22 H new ATOM 0 HG2 GLU A 26 -0.162 -4.411 -7.644 1.00 0.50 H new ATOM 0 HG3 GLU A 26 1.047 -3.147 -7.748 1.00 0.50 H new ATOM 251 N TRP A 27 0.359 -5.700 -3.022 1.00 0.11 N ATOM 252 CA TRP A 27 0.577 -5.837 -1.586 1.00 0.10 C ATOM 253 C TRP A 27 1.172 -7.195 -1.277 1.00 0.10 C ATOM 254 O TRP A 27 2.025 -7.328 -0.397 1.00 0.11 O ATOM 255 CB TRP A 27 -0.739 -5.641 -0.830 1.00 0.10 C ATOM 256 CG TRP A 27 -0.896 -6.488 0.401 1.00 0.10 C ATOM 257 CD1 TRP A 27 -0.285 -6.330 1.621 1.00 0.10 C ATOM 258 CD2 TRP A 27 -1.742 -7.633 0.525 1.00 0.12 C ATOM 259 NE1 TRP A 27 -0.725 -7.296 2.487 1.00 0.11 N ATOM 260 CE2 TRP A 27 -1.619 -8.104 1.837 1.00 0.12 C ATOM 261 CE3 TRP A 27 -2.604 -8.302 -0.353 1.00 0.13 C ATOM 262 CZ2 TRP A 27 -2.324 -9.205 2.298 1.00 0.15 C ATOM 263 CZ3 TRP A 27 -3.300 -9.401 0.107 1.00 0.16 C ATOM 264 CH2 TRP A 27 -3.161 -9.840 1.425 1.00 0.16 C ATOM 0 H TRP A 27 -0.620 -5.599 -3.289 1.00 0.11 H new ATOM 0 HA TRP A 27 1.279 -5.069 -1.260 1.00 0.10 H new ATOM 0 HB2 TRP A 27 -0.824 -4.592 -0.545 1.00 0.10 H new ATOM 0 HB3 TRP A 27 -1.565 -5.855 -1.508 1.00 0.10 H new ATOM 0 HD1 TRP A 27 0.434 -5.560 1.861 1.00 0.10 H new ATOM 0 HE1 TRP A 27 -0.434 -7.397 3.459 1.00 0.11 H new ATOM 0 HE3 TRP A 27 -2.722 -7.964 -1.372 1.00 0.13 H new ATOM 0 HZ2 TRP A 27 -2.215 -9.550 3.316 1.00 0.15 H new ATOM 0 HZ3 TRP A 27 -3.962 -9.930 -0.563 1.00 0.16 H new ATOM 0 HH2 TRP A 27 -3.726 -10.697 1.760 1.00 0.16 H new ATOM 275 N ARG A 28 0.725 -8.197 -2.011 1.00 0.12 N ATOM 276 CA ARG A 28 1.259 -9.533 -1.857 1.00 0.13 C ATOM 277 C ARG A 28 2.750 -9.527 -2.206 1.00 0.13 C ATOM 278 O ARG A 28 3.557 -10.209 -1.573 1.00 0.15 O ATOM 279 CB ARG A 28 0.488 -10.516 -2.737 1.00 0.16 C ATOM 280 CG ARG A 28 -1.022 -10.432 -2.569 1.00 0.19 C ATOM 281 CD ARG A 28 -1.712 -11.678 -3.098 1.00 0.53 C ATOM 282 NE ARG A 28 -1.325 -11.981 -4.474 1.00 1.32 N ATOM 283 CZ ARG A 28 -1.769 -13.032 -5.162 1.00 1.90 C ATOM 284 NH1 ARG A 28 -2.637 -13.877 -4.616 1.00 1.88 N ATOM 285 NH2 ARG A 28 -1.342 -13.238 -6.397 1.00 2.63 N ATOM 0 H ARG A 28 -0.005 -8.109 -2.718 1.00 0.12 H new ATOM 0 HA ARG A 28 1.145 -9.856 -0.822 1.00 0.13 H new ATOM 0 HB2 ARG A 28 0.740 -10.330 -3.781 1.00 0.16 H new ATOM 0 HB3 ARG A 28 0.815 -11.530 -2.506 1.00 0.16 H new ATOM 0 HG2 ARG A 28 -1.265 -10.300 -1.515 1.00 0.19 H new ATOM 0 HG3 ARG A 28 -1.399 -9.555 -3.095 1.00 0.19 H new ATOM 0 HD2 ARG A 28 -1.467 -12.526 -2.458 1.00 0.53 H new ATOM 0 HD3 ARG A 28 -2.792 -11.542 -3.048 1.00 0.53 H new ATOM 0 HE ARG A 28 -0.673 -11.348 -4.937 1.00 1.32 H new ATOM 0 HH11 ARG A 28 -2.968 -13.723 -3.664 1.00 1.88 H new ATOM 0 HH12 ARG A 28 -2.972 -14.679 -5.149 1.00 1.88 H new ATOM 0 HH21 ARG A 28 -0.675 -12.593 -6.820 1.00 2.63 H new ATOM 0 HH22 ARG A 28 -1.680 -14.042 -6.926 1.00 2.63 H new ATOM 299 N GLU A 29 3.112 -8.719 -3.201 1.00 0.13 N ATOM 300 CA GLU A 29 4.517 -8.515 -3.550 1.00 0.14 C ATOM 301 C GLU A 29 5.230 -7.697 -2.470 1.00 0.12 C ATOM 302 O GLU A 29 6.395 -7.940 -2.163 1.00 0.13 O ATOM 303 CB GLU A 29 4.639 -7.819 -4.906 1.00 0.17 C ATOM 304 CG GLU A 29 6.075 -7.658 -5.380 1.00 0.22 C ATOM 305 CD GLU A 29 6.161 -7.238 -6.831 1.00 0.62 C ATOM 306 OE1 GLU A 29 5.664 -7.980 -7.702 1.00 0.84 O ATOM 307 OE2 GLU A 29 6.718 -6.155 -7.107 1.00 0.97 O ATOM 0 H GLU A 29 2.454 -8.196 -3.779 1.00 0.13 H new ATOM 0 HA GLU A 29 4.995 -9.492 -3.616 1.00 0.14 H new ATOM 0 HB2 GLU A 29 4.082 -8.389 -5.649 1.00 0.17 H new ATOM 0 HB3 GLU A 29 4.173 -6.835 -4.844 1.00 0.17 H new ATOM 0 HG2 GLU A 29 6.578 -6.916 -4.760 1.00 0.22 H new ATOM 0 HG3 GLU A 29 6.607 -8.600 -5.245 1.00 0.22 H new ATOM 314 N HIS A 30 4.527 -6.709 -1.922 1.00 0.12 N ATOM 315 CA HIS A 30 5.029 -5.938 -0.780 1.00 0.11 C ATOM 316 C HIS A 30 5.477 -6.876 0.339 1.00 0.12 C ATOM 317 O HIS A 30 6.520 -6.648 0.955 1.00 0.13 O ATOM 318 CB HIS A 30 3.949 -4.955 -0.281 1.00 0.11 C ATOM 319 CG HIS A 30 4.298 -4.187 0.971 1.00 0.11 C ATOM 320 ND1 HIS A 30 3.349 -3.768 1.883 1.00 0.11 N ATOM 321 CD2 HIS A 30 5.484 -3.724 1.439 1.00 0.14 C ATOM 322 CE1 HIS A 30 3.937 -3.083 2.851 1.00 0.11 C ATOM 323 NE2 HIS A 30 5.229 -3.043 2.604 1.00 0.13 N ATOM 0 H HIS A 30 3.605 -6.420 -2.249 1.00 0.12 H new ATOM 0 HA HIS A 30 5.894 -5.357 -1.100 1.00 0.11 H new ATOM 0 HB2 HIS A 30 3.737 -4.241 -1.077 1.00 0.11 H new ATOM 0 HB3 HIS A 30 3.030 -5.513 -0.100 1.00 0.11 H new ATOM 0 HD2 HIS A 30 6.451 -3.865 0.980 1.00 0.14 H new ATOM 0 HE1 HIS A 30 3.441 -2.634 3.699 1.00 0.11 H new ATOM 0 HE2 HIS A 30 5.929 -2.581 3.185 1.00 0.13 H new ATOM 332 N ASN A 31 4.690 -7.923 0.585 1.00 0.14 N ATOM 333 CA ASN A 31 5.051 -8.959 1.555 1.00 0.17 C ATOM 334 C ASN A 31 6.428 -9.527 1.246 1.00 0.16 C ATOM 335 O ASN A 31 7.285 -9.648 2.126 1.00 0.18 O ATOM 336 CB ASN A 31 4.021 -10.095 1.550 1.00 0.23 C ATOM 337 CG ASN A 31 2.893 -9.877 2.541 1.00 0.88 C ATOM 338 OD1 ASN A 31 3.090 -9.294 3.606 1.00 1.78 O ATOM 339 ND2 ASN A 31 1.705 -10.351 2.199 1.00 1.54 N ATOM 0 H ASN A 31 3.793 -8.077 0.124 1.00 0.14 H new ATOM 0 HA ASN A 31 5.066 -8.497 2.542 1.00 0.17 H new ATOM 0 HB2 ASN A 31 3.603 -10.195 0.548 1.00 0.23 H new ATOM 0 HB3 ASN A 31 4.523 -11.034 1.781 1.00 0.23 H new ATOM 0 HD21 ASN A 31 0.910 -10.239 2.829 1.00 1.54 H new ATOM 0 HD22 ASN A 31 1.584 -10.829 1.306 1.00 1.54 H new ATOM 346 N ALA A 32 6.628 -9.863 -0.018 1.00 0.17 N ATOM 347 CA ALA A 32 7.878 -10.442 -0.481 1.00 0.18 C ATOM 348 C ALA A 32 9.033 -9.442 -0.423 1.00 0.16 C ATOM 349 O ALA A 32 10.024 -9.661 0.279 1.00 0.19 O ATOM 350 CB ALA A 32 7.713 -10.948 -1.899 1.00 0.19 C ATOM 0 H ALA A 32 5.929 -9.742 -0.751 1.00 0.17 H new ATOM 0 HA ALA A 32 8.124 -11.268 0.186 1.00 0.18 H new ATOM 0 HB1 ALA A 32 8.652 -11.381 -2.242 1.00 0.19 H new ATOM 0 HB2 ALA A 32 6.932 -11.708 -1.926 1.00 0.19 H new ATOM 0 HB3 ALA A 32 7.436 -10.120 -2.551 1.00 0.19 H new ATOM 356 N SER A 33 8.888 -8.346 -1.159 1.00 0.13 N ATOM 357 CA SER A 33 9.974 -7.390 -1.361 1.00 0.14 C ATOM 358 C SER A 33 10.499 -6.797 -0.054 1.00 0.18 C ATOM 359 O SER A 33 11.708 -6.668 0.124 1.00 0.27 O ATOM 360 CB SER A 33 9.517 -6.260 -2.289 1.00 0.13 C ATOM 361 OG SER A 33 10.559 -5.332 -2.520 1.00 0.17 O ATOM 0 H SER A 33 8.019 -8.094 -1.631 1.00 0.13 H new ATOM 0 HA SER A 33 10.795 -7.944 -1.817 1.00 0.14 H new ATOM 0 HB2 SER A 33 9.183 -6.679 -3.238 1.00 0.13 H new ATOM 0 HB3 SER A 33 8.662 -5.748 -1.848 1.00 0.13 H new ATOM 0 HG SER A 33 10.867 -5.410 -3.447 1.00 0.17 H new ATOM 367 N ARG A 34 9.606 -6.445 0.861 1.00 0.19 N ATOM 368 CA ARG A 34 10.013 -5.712 2.055 1.00 0.23 C ATOM 369 C ARG A 34 10.336 -6.624 3.231 1.00 0.26 C ATOM 370 O ARG A 34 10.576 -6.150 4.344 1.00 0.31 O ATOM 371 CB ARG A 34 8.957 -4.685 2.448 1.00 0.22 C ATOM 372 CG ARG A 34 8.999 -3.416 1.608 1.00 0.23 C ATOM 373 CD ARG A 34 10.368 -2.749 1.658 1.00 0.27 C ATOM 374 NE ARG A 34 10.850 -2.580 3.028 1.00 0.34 N ATOM 375 CZ ARG A 34 12.107 -2.279 3.354 1.00 0.71 C ATOM 376 NH1 ARG A 34 13.021 -2.105 2.409 1.00 1.04 N ATOM 377 NH2 ARG A 34 12.448 -2.161 4.631 1.00 0.86 N ATOM 0 H ARG A 34 8.609 -6.651 0.803 1.00 0.19 H new ATOM 0 HA ARG A 34 10.936 -5.192 1.798 1.00 0.23 H new ATOM 0 HB2 ARG A 34 7.970 -5.138 2.357 1.00 0.22 H new ATOM 0 HB3 ARG A 34 9.091 -4.421 3.497 1.00 0.22 H new ATOM 0 HG2 ARG A 34 8.749 -3.656 0.574 1.00 0.23 H new ATOM 0 HG3 ARG A 34 8.242 -2.718 1.965 1.00 0.23 H new ATOM 0 HD2 ARG A 34 11.083 -3.348 1.094 1.00 0.27 H new ATOM 0 HD3 ARG A 34 10.314 -1.775 1.171 1.00 0.27 H new ATOM 0 HE ARG A 34 10.178 -2.701 3.786 1.00 0.34 H new ATOM 0 HH11 ARG A 34 12.764 -2.201 1.427 1.00 1.04 H new ATOM 0 HH12 ARG A 34 13.981 -1.875 2.664 1.00 1.04 H new ATOM 0 HH21 ARG A 34 11.749 -2.301 5.361 1.00 0.86 H new ATOM 0 HH22 ARG A 34 13.409 -1.931 4.883 1.00 0.86 H new ATOM 391 N LYS A 35 10.344 -7.934 2.972 1.00 0.26 N ATOM 392 CA LYS A 35 10.691 -8.934 3.983 1.00 0.30 C ATOM 393 C LYS A 35 9.826 -8.776 5.228 1.00 0.34 C ATOM 394 O LYS A 35 10.335 -8.673 6.342 1.00 0.58 O ATOM 395 CB LYS A 35 12.177 -8.857 4.368 1.00 0.33 C ATOM 396 CG LYS A 35 13.137 -9.437 3.336 1.00 0.54 C ATOM 397 CD LYS A 35 13.243 -8.566 2.095 1.00 1.10 C ATOM 398 CE LYS A 35 14.195 -9.159 1.068 1.00 0.95 C ATOM 399 NZ LYS A 35 15.595 -9.235 1.572 1.00 1.27 N ATOM 0 H LYS A 35 10.111 -8.329 2.061 1.00 0.26 H new ATOM 0 HA LYS A 35 10.501 -9.913 3.543 1.00 0.30 H new ATOM 0 HB2 LYS A 35 12.439 -7.813 4.541 1.00 0.33 H new ATOM 0 HB3 LYS A 35 12.321 -9.382 5.312 1.00 0.33 H new ATOM 0 HG2 LYS A 35 14.124 -9.549 3.784 1.00 0.54 H new ATOM 0 HG3 LYS A 35 12.801 -10.434 3.050 1.00 0.54 H new ATOM 0 HD2 LYS A 35 12.256 -8.447 1.649 1.00 1.10 H new ATOM 0 HD3 LYS A 35 13.587 -7.571 2.378 1.00 1.10 H new ATOM 0 HE2 LYS A 35 13.855 -10.158 0.795 1.00 0.95 H new ATOM 0 HE3 LYS A 35 14.170 -8.555 0.161 1.00 0.95 H new ATOM 0 HZ1 LYS A 35 16.233 -9.484 0.789 1.00 1.27 H new ATOM 0 HZ2 LYS A 35 15.873 -8.313 1.966 1.00 1.27 H new ATOM 0 HZ3 LYS A 35 15.658 -9.961 2.314 1.00 1.27 H new ATOM 413 N LEU A 36 8.519 -8.793 5.040 1.00 0.26 N ATOM 414 CA LEU A 36 7.582 -8.580 6.125 1.00 0.31 C ATOM 415 C LEU A 36 6.365 -9.457 5.903 1.00 0.34 C ATOM 416 O LEU A 36 6.342 -10.269 4.974 1.00 0.36 O ATOM 417 CB LEU A 36 7.174 -7.095 6.229 1.00 0.32 C ATOM 418 CG LEU A 36 7.095 -6.331 4.909 1.00 0.26 C ATOM 419 CD1 LEU A 36 6.057 -6.946 3.998 1.00 0.26 C ATOM 420 CD2 LEU A 36 6.769 -4.875 5.161 1.00 0.30 C ATOM 0 H LEU A 36 8.079 -8.954 4.134 1.00 0.26 H new ATOM 0 HA LEU A 36 8.060 -8.849 7.067 1.00 0.31 H new ATOM 0 HB2 LEU A 36 6.201 -7.039 6.718 1.00 0.32 H new ATOM 0 HB3 LEU A 36 7.887 -6.587 6.878 1.00 0.32 H new ATOM 0 HG LEU A 36 8.067 -6.394 4.419 1.00 0.26 H new ATOM 0 HD11 LEU A 36 6.016 -6.387 3.063 1.00 0.26 H new ATOM 0 HD12 LEU A 36 6.324 -7.982 3.790 1.00 0.26 H new ATOM 0 HD13 LEU A 36 5.082 -6.913 4.483 1.00 0.26 H new ATOM 0 HD21 LEU A 36 6.716 -4.344 4.210 1.00 0.30 H new ATOM 0 HD22 LEU A 36 5.809 -4.800 5.672 1.00 0.30 H new ATOM 0 HD23 LEU A 36 7.546 -4.430 5.782 1.00 0.30 H new ATOM 432 N ASP A 37 5.376 -9.305 6.750 1.00 0.41 N ATOM 433 CA ASP A 37 4.145 -10.067 6.639 1.00 0.47 C ATOM 434 C ASP A 37 2.997 -9.234 7.170 1.00 0.51 C ATOM 435 O ASP A 37 2.731 -9.210 8.372 1.00 1.00 O ATOM 436 CB ASP A 37 4.256 -11.376 7.423 1.00 0.54 C ATOM 437 CG ASP A 37 3.043 -12.270 7.258 1.00 0.68 C ATOM 438 OD1 ASP A 37 3.011 -13.075 6.308 1.00 0.73 O ATOM 439 OD2 ASP A 37 2.098 -12.149 8.066 1.00 0.85 O ATOM 0 H ASP A 37 5.396 -8.654 7.535 1.00 0.41 H new ATOM 0 HA ASP A 37 3.964 -10.311 5.592 1.00 0.47 H new ATOM 0 HB2 ASP A 37 5.145 -11.915 7.095 1.00 0.54 H new ATOM 0 HB3 ASP A 37 4.392 -11.149 8.480 1.00 0.54 H new ATOM 444 N LEU A 38 2.338 -8.527 6.278 1.00 0.26 N ATOM 445 CA LEU A 38 1.274 -7.629 6.674 1.00 0.26 C ATOM 446 C LEU A 38 -0.004 -7.977 5.964 1.00 0.26 C ATOM 447 O LEU A 38 0.005 -8.553 4.877 1.00 0.32 O ATOM 448 CB LEU A 38 1.636 -6.175 6.390 1.00 0.32 C ATOM 449 CG LEU A 38 1.472 -5.711 4.975 1.00 0.25 C ATOM 450 CD1 LEU A 38 1.659 -4.215 4.925 1.00 0.26 C ATOM 451 CD2 LEU A 38 2.459 -6.387 4.042 1.00 0.34 C ATOM 0 H LEU A 38 2.519 -8.556 5.275 1.00 0.26 H new ATOM 0 HA LEU A 38 1.133 -7.746 7.749 1.00 0.26 H new ATOM 0 HB2 LEU A 38 1.025 -5.540 7.031 1.00 0.32 H new ATOM 0 HB3 LEU A 38 2.674 -6.018 6.683 1.00 0.32 H new ATOM 0 HG LEU A 38 0.470 -5.979 4.639 1.00 0.25 H new ATOM 0 HD11 LEU A 38 1.541 -3.868 3.899 1.00 0.26 H new ATOM 0 HD12 LEU A 38 0.914 -3.734 5.558 1.00 0.26 H new ATOM 0 HD13 LEU A 38 2.657 -3.961 5.282 1.00 0.26 H new ATOM 0 HD21 LEU A 38 2.307 -6.023 3.026 1.00 0.34 H new ATOM 0 HD22 LEU A 38 3.476 -6.159 4.361 1.00 0.34 H new ATOM 0 HD23 LEU A 38 2.304 -7.466 4.068 1.00 0.34 H new ATOM 463 N SER A 39 -1.097 -7.617 6.584 1.00 0.22 N ATOM 464 CA SER A 39 -2.396 -7.840 6.002 1.00 0.21 C ATOM 465 C SER A 39 -2.705 -6.706 5.050 1.00 0.17 C ATOM 466 O SER A 39 -1.987 -5.701 5.042 1.00 0.25 O ATOM 467 CB SER A 39 -3.462 -7.936 7.086 1.00 0.29 C ATOM 468 OG SER A 39 -3.018 -8.746 8.161 1.00 0.64 O ATOM 0 H SER A 39 -1.114 -7.165 7.498 1.00 0.22 H new ATOM 0 HA SER A 39 -2.393 -8.784 5.457 1.00 0.21 H new ATOM 0 HB2 SER A 39 -3.704 -6.939 7.453 1.00 0.29 H new ATOM 0 HB3 SER A 39 -4.378 -8.352 6.666 1.00 0.29 H new ATOM 0 HG SER A 39 -3.717 -8.792 8.846 1.00 0.64 H new ATOM 474 N VAL A 40 -3.744 -6.840 4.255 1.00 0.18 N ATOM 475 CA VAL A 40 -4.013 -5.844 3.250 1.00 0.15 C ATOM 476 C VAL A 40 -4.331 -4.510 3.893 1.00 0.15 C ATOM 477 O VAL A 40 -3.827 -3.489 3.453 1.00 0.13 O ATOM 478 CB VAL A 40 -5.130 -6.289 2.284 1.00 0.17 C ATOM 479 CG1 VAL A 40 -6.484 -5.659 2.592 1.00 0.19 C ATOM 480 CG2 VAL A 40 -4.697 -5.974 0.884 1.00 0.17 C ATOM 0 H VAL A 40 -4.405 -7.616 4.285 1.00 0.18 H new ATOM 0 HA VAL A 40 -3.110 -5.724 2.651 1.00 0.15 H new ATOM 0 HB VAL A 40 -5.277 -7.362 2.408 1.00 0.17 H new ATOM 0 HG11 VAL A 40 -7.223 -6.016 1.874 1.00 0.19 H new ATOM 0 HG12 VAL A 40 -6.794 -5.936 3.600 1.00 0.19 H new ATOM 0 HG13 VAL A 40 -6.405 -4.574 2.522 1.00 0.19 H new ATOM 0 HG21 VAL A 40 -5.475 -6.282 0.185 1.00 0.17 H new ATOM 0 HG22 VAL A 40 -4.527 -4.902 0.788 1.00 0.17 H new ATOM 0 HG23 VAL A 40 -3.775 -6.509 0.659 1.00 0.17 H new ATOM 490 N GLU A 41 -5.122 -4.543 4.958 1.00 0.17 N ATOM 491 CA GLU A 41 -5.477 -3.333 5.689 1.00 0.17 C ATOM 492 C GLU A 41 -4.235 -2.480 5.927 1.00 0.14 C ATOM 493 O GLU A 41 -4.200 -1.306 5.565 1.00 0.14 O ATOM 494 CB GLU A 41 -6.095 -3.675 7.045 1.00 0.24 C ATOM 495 CG GLU A 41 -7.214 -4.700 7.000 1.00 0.30 C ATOM 496 CD GLU A 41 -7.577 -5.196 8.385 1.00 0.46 C ATOM 497 OE1 GLU A 41 -6.811 -5.996 8.961 1.00 0.65 O ATOM 498 OE2 GLU A 41 -8.639 -4.791 8.903 1.00 0.82 O ATOM 0 H GLU A 41 -5.531 -5.398 5.336 1.00 0.17 H new ATOM 0 HA GLU A 41 -6.202 -2.784 5.088 1.00 0.17 H new ATOM 0 HB2 GLU A 41 -5.309 -4.046 7.702 1.00 0.24 H new ATOM 0 HB3 GLU A 41 -6.479 -2.759 7.494 1.00 0.24 H new ATOM 0 HG2 GLU A 41 -8.093 -4.259 6.530 1.00 0.30 H new ATOM 0 HG3 GLU A 41 -6.910 -5.543 6.380 1.00 0.30 H new ATOM 505 N ASP A 42 -3.223 -3.097 6.534 1.00 0.15 N ATOM 506 CA ASP A 42 -1.952 -2.444 6.817 1.00 0.16 C ATOM 507 C ASP A 42 -1.335 -1.846 5.557 1.00 0.13 C ATOM 508 O ASP A 42 -0.824 -0.726 5.585 1.00 0.16 O ATOM 509 CB ASP A 42 -0.986 -3.446 7.448 1.00 0.23 C ATOM 510 CG ASP A 42 -1.555 -4.096 8.691 1.00 0.43 C ATOM 511 OD1 ASP A 42 -2.249 -5.127 8.563 1.00 0.57 O ATOM 512 OD2 ASP A 42 -1.320 -3.580 9.806 1.00 0.66 O ATOM 0 H ASP A 42 -3.264 -4.068 6.844 1.00 0.15 H new ATOM 0 HA ASP A 42 -2.140 -1.627 7.514 1.00 0.16 H new ATOM 0 HB2 ASP A 42 -0.740 -4.218 6.718 1.00 0.23 H new ATOM 0 HB3 ASP A 42 -0.055 -2.938 7.701 1.00 0.23 H new ATOM 517 N PHE A 43 -1.385 -2.587 4.449 1.00 0.11 N ATOM 518 CA PHE A 43 -0.895 -2.070 3.176 1.00 0.10 C ATOM 519 C PHE A 43 -1.686 -0.839 2.788 1.00 0.08 C ATOM 520 O PHE A 43 -1.126 0.220 2.495 1.00 0.09 O ATOM 521 CB PHE A 43 -1.029 -3.102 2.050 1.00 0.12 C ATOM 522 CG PHE A 43 -0.730 -2.553 0.666 1.00 0.11 C ATOM 523 CD1 PHE A 43 -1.684 -1.828 -0.025 1.00 0.20 C ATOM 524 CD2 PHE A 43 0.509 -2.759 0.058 1.00 0.11 C ATOM 525 CE1 PHE A 43 -1.414 -1.323 -1.284 1.00 0.23 C ATOM 526 CE2 PHE A 43 0.779 -2.260 -1.194 1.00 0.13 C ATOM 527 CZ PHE A 43 -0.187 -1.549 -1.872 1.00 0.17 C ATOM 0 H PHE A 43 -1.756 -3.536 4.409 1.00 0.11 H new ATOM 0 HA PHE A 43 0.160 -1.831 3.308 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -0.355 -3.934 2.252 1.00 0.12 H new ATOM 0 HB3 PHE A 43 -2.042 -3.504 2.059 1.00 0.12 H new ATOM 0 HD1 PHE A 43 -2.651 -1.654 0.424 1.00 0.20 H new ATOM 0 HD2 PHE A 43 1.269 -3.321 0.580 1.00 0.11 H new ATOM 0 HE1 PHE A 43 -2.165 -0.751 -1.808 1.00 0.23 H new ATOM 0 HE2 PHE A 43 1.746 -2.425 -1.645 1.00 0.13 H new ATOM 0 HZ PHE A 43 0.016 -1.169 -2.862 1.00 0.17 H new ATOM 537 N LEU A 44 -2.999 -1.023 2.758 1.00 0.09 N ATOM 538 CA LEU A 44 -3.933 0.003 2.333 1.00 0.11 C ATOM 539 C LEU A 44 -3.704 1.265 3.140 1.00 0.11 C ATOM 540 O LEU A 44 -3.844 2.351 2.613 1.00 0.14 O ATOM 541 CB LEU A 44 -5.395 -0.494 2.477 1.00 0.13 C ATOM 542 CG LEU A 44 -5.668 -1.928 1.995 1.00 0.14 C ATOM 543 CD1 LEU A 44 -7.108 -2.112 1.597 1.00 0.17 C ATOM 544 CD2 LEU A 44 -4.781 -2.325 0.844 1.00 0.15 C ATOM 0 H LEU A 44 -3.447 -1.898 3.031 1.00 0.09 H new ATOM 0 HA LEU A 44 -3.763 0.226 1.280 1.00 0.11 H new ATOM 0 HB2 LEU A 44 -5.680 -0.424 3.527 1.00 0.13 H new ATOM 0 HB3 LEU A 44 -6.045 0.184 1.924 1.00 0.13 H new ATOM 0 HG LEU A 44 -5.443 -2.576 2.842 1.00 0.14 H new ATOM 0 HD11 LEU A 44 -7.265 -3.137 1.262 1.00 0.17 H new ATOM 0 HD12 LEU A 44 -7.751 -1.908 2.453 1.00 0.17 H new ATOM 0 HD13 LEU A 44 -7.353 -1.424 0.788 1.00 0.17 H new ATOM 0 HD21 LEU A 44 -5.013 -3.346 0.541 1.00 0.15 H new ATOM 0 HD22 LEU A 44 -4.950 -1.650 0.005 1.00 0.15 H new ATOM 0 HD23 LEU A 44 -3.737 -2.267 1.152 1.00 0.15 H new ATOM 556 N MET A 45 -3.321 1.107 4.403 1.00 0.12 N ATOM 557 CA MET A 45 -2.945 2.245 5.252 1.00 0.14 C ATOM 558 C MET A 45 -1.748 2.987 4.667 1.00 0.11 C ATOM 559 O MET A 45 -1.819 4.185 4.389 1.00 0.12 O ATOM 560 CB MET A 45 -2.570 1.767 6.658 1.00 0.20 C ATOM 561 CG MET A 45 -3.677 1.017 7.360 1.00 0.32 C ATOM 562 SD MET A 45 -3.138 0.190 8.871 1.00 0.55 S ATOM 563 CE MET A 45 -2.647 1.585 9.877 1.00 1.27 C ATOM 0 H MET A 45 -3.261 0.201 4.867 1.00 0.12 H new ATOM 0 HA MET A 45 -3.805 2.913 5.301 1.00 0.14 H new ATOM 0 HB2 MET A 45 -1.693 1.123 6.591 1.00 0.20 H new ATOM 0 HB3 MET A 45 -2.288 2.629 7.262 1.00 0.20 H new ATOM 0 HG2 MET A 45 -4.480 1.713 7.602 1.00 0.32 H new ATOM 0 HG3 MET A 45 -4.093 0.276 6.678 1.00 0.32 H new ATOM 0 HE1 MET A 45 -3.025 1.454 10.891 1.00 1.27 H new ATOM 0 HE2 MET A 45 -1.559 1.651 9.901 1.00 1.27 H new ATOM 0 HE3 MET A 45 -3.057 2.502 9.453 1.00 1.27 H new ATOM 573 N LEU A 46 -0.651 2.255 4.512 1.00 0.10 N ATOM 574 CA LEU A 46 0.589 2.788 3.947 1.00 0.11 C ATOM 575 C LEU A 46 0.339 3.563 2.658 1.00 0.12 C ATOM 576 O LEU A 46 0.750 4.717 2.529 1.00 0.14 O ATOM 577 CB LEU A 46 1.586 1.655 3.681 1.00 0.12 C ATOM 578 CG LEU A 46 1.852 0.722 4.864 1.00 0.12 C ATOM 579 CD1 LEU A 46 3.018 -0.201 4.575 1.00 0.14 C ATOM 580 CD2 LEU A 46 2.108 1.523 6.126 1.00 0.12 C ATOM 0 H LEU A 46 -0.593 1.271 4.775 1.00 0.10 H new ATOM 0 HA LEU A 46 1.007 3.478 4.680 1.00 0.11 H new ATOM 0 HB2 LEU A 46 1.218 1.059 2.846 1.00 0.12 H new ATOM 0 HB3 LEU A 46 2.533 2.094 3.366 1.00 0.12 H new ATOM 0 HG LEU A 46 0.964 0.108 5.017 1.00 0.12 H new ATOM 0 HD11 LEU A 46 3.186 -0.854 5.432 1.00 0.14 H new ATOM 0 HD12 LEU A 46 2.794 -0.806 3.696 1.00 0.14 H new ATOM 0 HD13 LEU A 46 3.914 0.392 4.389 1.00 0.14 H new ATOM 0 HD21 LEU A 46 2.295 0.843 6.957 1.00 0.12 H new ATOM 0 HD22 LEU A 46 2.977 2.165 5.980 1.00 0.12 H new ATOM 0 HD23 LEU A 46 1.236 2.138 6.350 1.00 0.12 H new ATOM 592 N ARG A 47 -0.347 2.936 1.713 1.00 0.12 N ATOM 593 CA ARG A 47 -0.630 3.584 0.440 1.00 0.15 C ATOM 594 C ARG A 47 -1.626 4.722 0.630 1.00 0.15 C ATOM 595 O ARG A 47 -1.495 5.774 0.016 1.00 0.20 O ATOM 596 CB ARG A 47 -1.155 2.585 -0.596 1.00 0.25 C ATOM 597 CG ARG A 47 -2.337 1.770 -0.129 1.00 0.91 C ATOM 598 CD ARG A 47 -3.532 1.981 -1.035 1.00 0.40 C ATOM 599 NE ARG A 47 -3.821 3.405 -1.233 1.00 1.16 N ATOM 600 CZ ARG A 47 -4.915 3.879 -1.828 1.00 1.30 C ATOM 601 NH1 ARG A 47 -5.765 3.056 -2.425 1.00 1.51 N ATOM 602 NH2 ARG A 47 -5.124 5.189 -1.873 1.00 2.08 N ATOM 0 H ARG A 47 -0.715 1.989 1.801 1.00 0.12 H new ATOM 0 HA ARG A 47 0.307 3.994 0.063 1.00 0.15 H new ATOM 0 HB2 ARG A 47 -1.437 3.129 -1.498 1.00 0.25 H new ATOM 0 HB3 ARG A 47 -0.347 1.907 -0.872 1.00 0.25 H new ATOM 0 HG2 ARG A 47 -2.071 0.713 -0.112 1.00 0.91 H new ATOM 0 HG3 ARG A 47 -2.596 2.050 0.892 1.00 0.91 H new ATOM 0 HD2 ARG A 47 -3.344 1.511 -2.000 1.00 0.40 H new ATOM 0 HD3 ARG A 47 -4.405 1.489 -0.606 1.00 0.40 H new ATOM 0 HE ARG A 47 -3.137 4.080 -0.891 1.00 1.16 H new ATOM 0 HH11 ARG A 47 -5.584 2.052 -2.431 1.00 1.51 H new ATOM 0 HH12 ARG A 47 -6.600 3.426 -2.878 1.00 1.51 H new ATOM 0 HH21 ARG A 47 -4.449 5.828 -1.453 1.00 2.08 H new ATOM 0 HH22 ARG A 47 -5.960 5.557 -2.327 1.00 2.08 H new ATOM 616 N HIS A 48 -2.649 4.468 1.445 1.00 0.14 N ATOM 617 CA HIS A 48 -3.643 5.477 1.794 1.00 0.15 C ATOM 618 C HIS A 48 -2.979 6.775 2.193 1.00 0.17 C ATOM 619 O HIS A 48 -3.081 7.749 1.474 1.00 0.20 O ATOM 620 CB HIS A 48 -4.539 4.988 2.933 1.00 0.18 C ATOM 621 CG HIS A 48 -5.930 4.645 2.510 1.00 0.21 C ATOM 622 ND1 HIS A 48 -6.973 4.482 3.393 1.00 0.41 N ATOM 623 CD2 HIS A 48 -6.433 4.392 1.288 1.00 0.21 C ATOM 624 CE1 HIS A 48 -8.058 4.136 2.729 1.00 0.47 C ATOM 625 NE2 HIS A 48 -7.759 4.073 1.446 1.00 0.31 N ATOM 0 H HIS A 48 -2.810 3.559 1.880 1.00 0.14 H new ATOM 0 HA HIS A 48 -4.257 5.652 0.911 1.00 0.15 H new ATOM 0 HB2 HIS A 48 -4.082 4.110 3.389 1.00 0.18 H new ATOM 0 HB3 HIS A 48 -4.584 5.759 3.702 1.00 0.18 H new ATOM 0 HD1 HIS A 48 -6.915 4.609 4.403 1.00 0.41 H new ATOM 0 HD2 HIS A 48 -5.893 4.432 0.354 1.00 0.21 H new ATOM 0 HE1 HIS A 48 -9.027 3.938 3.162 1.00 0.47 H new ATOM 634 N ARG A 49 -2.228 6.762 3.280 1.00 0.17 N ATOM 635 CA ARG A 49 -1.675 7.996 3.829 1.00 0.18 C ATOM 636 C ARG A 49 -0.879 8.752 2.769 1.00 0.22 C ATOM 637 O ARG A 49 -1.083 9.945 2.554 1.00 0.28 O ATOM 638 CB ARG A 49 -0.791 7.692 5.017 1.00 0.16 C ATOM 639 CG ARG A 49 -1.473 6.857 6.076 1.00 0.17 C ATOM 640 CD ARG A 49 -0.689 6.922 7.353 1.00 0.17 C ATOM 641 NE ARG A 49 -0.815 5.708 8.155 1.00 0.29 N ATOM 642 CZ ARG A 49 -1.204 5.694 9.434 1.00 0.52 C ATOM 643 NH1 ARG A 49 -1.582 6.813 10.039 1.00 0.69 N ATOM 644 NH2 ARG A 49 -1.202 4.558 10.110 1.00 0.68 N ATOM 0 H ARG A 49 -1.986 5.919 3.800 1.00 0.17 H new ATOM 0 HA ARG A 49 -2.504 8.624 4.154 1.00 0.18 H new ATOM 0 HB2 ARG A 49 0.101 7.169 4.672 1.00 0.16 H new ATOM 0 HB3 ARG A 49 -0.459 8.630 5.463 1.00 0.16 H new ATOM 0 HG2 ARG A 49 -2.487 7.220 6.242 1.00 0.17 H new ATOM 0 HG3 ARG A 49 -1.555 5.823 5.741 1.00 0.17 H new ATOM 0 HD2 ARG A 49 0.362 7.091 7.121 1.00 0.17 H new ATOM 0 HD3 ARG A 49 -1.028 7.776 7.939 1.00 0.17 H new ATOM 0 HE ARG A 49 -0.593 4.816 7.712 1.00 0.29 H new ATOM 0 HH11 ARG A 49 -1.578 7.696 9.528 1.00 0.69 H new ATOM 0 HH12 ARG A 49 -1.877 6.790 11.015 1.00 0.69 H new ATOM 0 HH21 ARG A 49 -0.904 3.695 9.656 1.00 0.68 H new ATOM 0 HH22 ARG A 49 -1.498 4.545 11.086 1.00 0.68 H new ATOM 658 N ALA A 50 0.028 8.028 2.130 1.00 0.24 N ATOM 659 CA ALA A 50 0.827 8.556 1.027 1.00 0.31 C ATOM 660 C ALA A 50 -0.059 9.184 -0.058 1.00 0.35 C ATOM 661 O ALA A 50 0.138 10.339 -0.438 1.00 0.42 O ATOM 662 CB ALA A 50 1.700 7.454 0.441 1.00 0.34 C ATOM 0 H ALA A 50 0.233 7.056 2.360 1.00 0.24 H new ATOM 0 HA ALA A 50 1.470 9.344 1.419 1.00 0.31 H new ATOM 0 HB1 ALA A 50 2.292 7.857 -0.381 1.00 0.34 H new ATOM 0 HB2 ALA A 50 2.366 7.068 1.213 1.00 0.34 H new ATOM 0 HB3 ALA A 50 1.068 6.647 0.071 1.00 0.34 H new ATOM 668 N ALA A 51 -1.028 8.417 -0.554 1.00 0.34 N ATOM 669 CA ALA A 51 -1.956 8.896 -1.578 1.00 0.43 C ATOM 670 C ALA A 51 -2.823 10.054 -1.089 1.00 0.41 C ATOM 671 O ALA A 51 -3.122 10.977 -1.847 1.00 0.47 O ATOM 672 CB ALA A 51 -2.859 7.760 -2.045 1.00 0.52 C ATOM 0 H ALA A 51 -1.192 7.454 -0.261 1.00 0.34 H new ATOM 0 HA ALA A 51 -1.347 9.260 -2.405 1.00 0.43 H new ATOM 0 HB1 ALA A 51 -3.545 8.130 -2.807 1.00 0.52 H new ATOM 0 HB2 ALA A 51 -2.249 6.959 -2.464 1.00 0.52 H new ATOM 0 HB3 ALA A 51 -3.429 7.377 -1.199 1.00 0.52 H new ATOM 678 N LEU A 52 -3.239 10.001 0.167 1.00 0.36 N ATOM 679 CA LEU A 52 -4.203 10.964 0.682 1.00 0.39 C ATOM 680 C LEU A 52 -3.498 12.234 1.142 1.00 0.40 C ATOM 681 O LEU A 52 -3.577 13.267 0.475 1.00 0.46 O ATOM 682 CB LEU A 52 -5.030 10.350 1.818 1.00 0.39 C ATOM 683 CG LEU A 52 -5.501 8.918 1.558 1.00 0.36 C ATOM 684 CD1 LEU A 52 -6.218 8.341 2.760 1.00 0.39 C ATOM 685 CD2 LEU A 52 -6.376 8.855 0.328 1.00 0.43 C ATOM 0 H LEU A 52 -2.927 9.306 0.846 1.00 0.36 H new ATOM 0 HA LEU A 52 -4.887 11.231 -0.124 1.00 0.39 H new ATOM 0 HB2 LEU A 52 -4.435 10.363 2.731 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.902 10.979 1.996 1.00 0.39 H new ATOM 0 HG LEU A 52 -4.616 8.308 1.380 1.00 0.36 H new ATOM 0 HD11 LEU A 52 -6.538 7.323 2.539 1.00 0.39 H new ATOM 0 HD12 LEU A 52 -5.543 8.331 3.616 1.00 0.39 H new ATOM 0 HD13 LEU A 52 -7.090 8.953 2.992 1.00 0.39 H new ATOM 0 HD21 LEU A 52 -6.699 7.827 0.163 1.00 0.43 H new ATOM 0 HD22 LEU A 52 -7.250 9.491 0.470 1.00 0.43 H new ATOM 0 HD23 LEU A 52 -5.812 9.201 -0.538 1.00 0.43 H new ATOM 697 N GLY A 53 -2.817 12.162 2.279 1.00 0.36 N ATOM 698 CA GLY A 53 -2.014 13.281 2.726 1.00 0.37 C ATOM 699 C GLY A 53 -1.532 13.120 4.156 1.00 0.36 C ATOM 700 O GLY A 53 -1.511 14.085 4.920 1.00 0.55 O ATOM 0 H GLY A 53 -2.807 11.351 2.897 1.00 0.36 H new ATOM 0 HA2 GLY A 53 -1.153 13.392 2.067 1.00 0.37 H new ATOM 0 HA3 GLY A 53 -2.598 14.198 2.644 1.00 0.37 H new ATOM 704 N ALA A 54 -1.151 11.903 4.530 1.00 0.30 N ATOM 705 CA ALA A 54 -0.646 11.635 5.867 1.00 0.27 C ATOM 706 C ALA A 54 0.755 11.041 5.792 1.00 0.23 C ATOM 707 O ALA A 54 1.061 10.247 4.901 1.00 0.24 O ATOM 708 CB ALA A 54 -1.594 10.712 6.612 1.00 0.29 C ATOM 0 H ALA A 54 -1.184 11.085 3.921 1.00 0.30 H new ATOM 0 HA ALA A 54 -0.586 12.573 6.418 1.00 0.27 H new ATOM 0 HB1 ALA A 54 -1.204 10.520 7.611 1.00 0.29 H new ATOM 0 HB2 ALA A 54 -2.574 11.183 6.689 1.00 0.29 H new ATOM 0 HB3 ALA A 54 -1.685 9.770 6.071 1.00 0.29 H new ATOM 714 N ASP A 55 1.606 11.438 6.721 1.00 0.24 N ATOM 715 CA ASP A 55 3.019 11.074 6.672 1.00 0.24 C ATOM 716 C ASP A 55 3.449 10.205 7.854 1.00 0.21 C ATOM 717 O ASP A 55 4.535 10.386 8.408 1.00 0.25 O ATOM 718 CB ASP A 55 3.891 12.337 6.604 1.00 0.33 C ATOM 719 CG ASP A 55 3.854 13.158 7.882 1.00 1.21 C ATOM 720 OD1 ASP A 55 2.787 13.725 8.202 1.00 1.37 O ATOM 721 OD2 ASP A 55 4.888 13.230 8.581 1.00 1.93 O ATOM 0 H ASP A 55 1.347 12.014 7.522 1.00 0.24 H new ATOM 0 HA ASP A 55 3.160 10.479 5.770 1.00 0.24 H new ATOM 0 HB2 ASP A 55 4.921 12.049 6.394 1.00 0.33 H new ATOM 0 HB3 ASP A 55 3.558 12.957 5.772 1.00 0.33 H new ATOM 726 N ASP A 56 2.615 9.253 8.235 1.00 0.19 N ATOM 727 CA ASP A 56 3.036 8.242 9.207 1.00 0.22 C ATOM 728 C ASP A 56 4.172 7.428 8.611 1.00 0.17 C ATOM 729 O ASP A 56 4.061 6.926 7.497 1.00 0.21 O ATOM 730 CB ASP A 56 1.881 7.323 9.592 1.00 0.30 C ATOM 731 CG ASP A 56 2.342 6.093 10.353 1.00 0.65 C ATOM 732 OD1 ASP A 56 2.696 5.082 9.710 1.00 0.93 O ATOM 733 OD2 ASP A 56 2.359 6.136 11.599 1.00 0.86 O ATOM 0 H ASP A 56 1.658 9.153 7.897 1.00 0.19 H new ATOM 0 HA ASP A 56 3.371 8.747 10.113 1.00 0.22 H new ATOM 0 HB2 ASP A 56 1.168 7.878 10.203 1.00 0.30 H new ATOM 0 HB3 ASP A 56 1.354 7.011 8.690 1.00 0.30 H new ATOM 738 N ASN A 57 5.281 7.365 9.343 1.00 0.23 N ATOM 739 CA ASN A 57 6.527 6.789 8.856 1.00 0.20 C ATOM 740 C ASN A 57 6.387 5.448 8.143 1.00 0.17 C ATOM 741 O ASN A 57 7.115 5.201 7.191 1.00 0.18 O ATOM 742 CB ASN A 57 7.542 6.651 9.977 1.00 0.25 C ATOM 743 CG ASN A 57 7.029 5.852 11.161 1.00 0.35 C ATOM 744 OD1 ASN A 57 6.442 6.409 12.091 1.00 0.70 O ATOM 745 ND2 ASN A 57 7.256 4.549 11.140 1.00 0.47 N ATOM 0 H ASN A 57 5.339 7.716 10.299 1.00 0.23 H new ATOM 0 HA ASN A 57 6.872 7.501 8.106 1.00 0.20 H new ATOM 0 HB2 ASN A 57 8.440 6.172 9.587 1.00 0.25 H new ATOM 0 HB3 ASN A 57 7.833 7.645 10.318 1.00 0.25 H new ATOM 0 HD21 ASN A 57 6.941 3.964 11.914 1.00 0.47 H new ATOM 0 HD22 ASN A 57 7.746 4.129 10.350 1.00 0.47 H new ATOM 752 N ASP A 58 5.483 4.582 8.579 1.00 0.18 N ATOM 753 CA ASP A 58 5.322 3.294 7.905 1.00 0.19 C ATOM 754 C ASP A 58 4.880 3.545 6.481 1.00 0.16 C ATOM 755 O ASP A 58 5.391 2.954 5.529 1.00 0.19 O ATOM 756 CB ASP A 58 4.299 2.407 8.617 1.00 0.22 C ATOM 757 CG ASP A 58 4.793 1.882 9.945 1.00 1.28 C ATOM 758 OD1 ASP A 58 5.588 0.919 9.947 1.00 2.31 O ATOM 759 OD2 ASP A 58 4.387 2.420 10.991 1.00 1.35 O ATOM 0 H ASP A 58 4.863 4.737 9.374 1.00 0.18 H new ATOM 0 HA ASP A 58 6.278 2.770 7.922 1.00 0.19 H new ATOM 0 HB2 ASP A 58 3.382 2.975 8.776 1.00 0.22 H new ATOM 0 HB3 ASP A 58 4.045 1.566 7.972 1.00 0.22 H new ATOM 764 N ALA A 59 3.939 4.457 6.371 1.00 0.13 N ATOM 765 CA ALA A 59 3.411 4.883 5.092 1.00 0.11 C ATOM 766 C ALA A 59 4.477 5.568 4.249 1.00 0.12 C ATOM 767 O ALA A 59 4.528 5.380 3.034 1.00 0.13 O ATOM 768 CB ALA A 59 2.226 5.802 5.287 1.00 0.10 C ATOM 0 H ALA A 59 3.516 4.927 7.171 1.00 0.13 H new ATOM 0 HA ALA A 59 3.082 3.992 4.557 1.00 0.11 H new ATOM 0 HB1 ALA A 59 1.842 6.112 4.315 1.00 0.10 H new ATOM 0 HB2 ALA A 59 1.444 5.276 5.835 1.00 0.10 H new ATOM 0 HB3 ALA A 59 2.536 6.681 5.852 1.00 0.10 H new ATOM 774 N VAL A 60 5.345 6.350 4.886 1.00 0.14 N ATOM 775 CA VAL A 60 6.337 7.099 4.131 1.00 0.17 C ATOM 776 C VAL A 60 7.460 6.181 3.664 1.00 0.18 C ATOM 777 O VAL A 60 7.980 6.341 2.562 1.00 0.20 O ATOM 778 CB VAL A 60 6.933 8.294 4.910 1.00 0.21 C ATOM 779 CG1 VAL A 60 5.848 9.063 5.643 1.00 0.22 C ATOM 780 CG2 VAL A 60 8.038 7.863 5.855 1.00 0.25 C ATOM 0 H VAL A 60 5.381 6.478 5.897 1.00 0.14 H new ATOM 0 HA VAL A 60 5.809 7.512 3.272 1.00 0.17 H new ATOM 0 HB VAL A 60 7.385 8.964 4.178 1.00 0.21 H new ATOM 0 HG11 VAL A 60 6.295 9.898 6.183 1.00 0.22 H new ATOM 0 HG12 VAL A 60 5.122 9.443 4.924 1.00 0.22 H new ATOM 0 HG13 VAL A 60 5.347 8.401 6.349 1.00 0.22 H new ATOM 0 HG21 VAL A 60 8.427 8.735 6.381 1.00 0.25 H new ATOM 0 HG22 VAL A 60 7.641 7.150 6.578 1.00 0.25 H new ATOM 0 HG23 VAL A 60 8.841 7.394 5.286 1.00 0.25 H new ATOM 790 N LYS A 61 7.838 5.220 4.506 1.00 0.19 N ATOM 791 CA LYS A 61 8.843 4.248 4.138 1.00 0.22 C ATOM 792 C LYS A 61 8.295 3.287 3.092 1.00 0.20 C ATOM 793 O LYS A 61 9.034 2.792 2.239 1.00 0.28 O ATOM 794 CB LYS A 61 9.290 3.516 5.386 1.00 0.29 C ATOM 795 CG LYS A 61 9.939 4.443 6.404 1.00 0.37 C ATOM 796 CD LYS A 61 9.883 3.857 7.804 1.00 0.49 C ATOM 797 CE LYS A 61 10.192 2.373 7.794 1.00 1.13 C ATOM 798 NZ LYS A 61 11.609 2.090 7.443 1.00 1.71 N ATOM 0 H LYS A 61 7.458 5.101 5.445 1.00 0.19 H new ATOM 0 HA LYS A 61 9.704 4.749 3.694 1.00 0.22 H new ATOM 0 HB2 LYS A 61 8.431 3.025 5.843 1.00 0.29 H new ATOM 0 HB3 LYS A 61 9.996 2.733 5.111 1.00 0.29 H new ATOM 0 HG2 LYS A 61 10.977 4.622 6.125 1.00 0.37 H new ATOM 0 HG3 LYS A 61 9.434 5.409 6.392 1.00 0.37 H new ATOM 0 HD2 LYS A 61 10.596 4.375 8.446 1.00 0.49 H new ATOM 0 HD3 LYS A 61 8.893 4.021 8.230 1.00 0.49 H new ATOM 0 HE2 LYS A 61 9.973 1.953 8.776 1.00 1.13 H new ATOM 0 HE3 LYS A 61 9.537 1.873 7.080 1.00 1.13 H new ATOM 0 HZ1 LYS A 61 11.770 1.063 7.450 1.00 1.71 H new ATOM 0 HZ2 LYS A 61 11.814 2.466 6.495 1.00 1.71 H new ATOM 0 HZ3 LYS A 61 12.236 2.543 8.138 1.00 1.71 H new ATOM 812 N PHE A 62 6.990 3.035 3.159 1.00 0.14 N ATOM 813 CA PHE A 62 6.301 2.311 2.108 1.00 0.13 C ATOM 814 C PHE A 62 6.437 3.079 0.811 1.00 0.13 C ATOM 815 O PHE A 62 6.866 2.542 -0.202 1.00 0.15 O ATOM 816 CB PHE A 62 4.822 2.150 2.452 1.00 0.14 C ATOM 817 CG PHE A 62 4.016 1.506 1.362 1.00 0.14 C ATOM 818 CD1 PHE A 62 3.971 0.132 1.250 1.00 0.16 C ATOM 819 CD2 PHE A 62 3.310 2.274 0.448 1.00 0.15 C ATOM 820 CE1 PHE A 62 3.239 -0.470 0.250 1.00 0.18 C ATOM 821 CE2 PHE A 62 2.578 1.679 -0.555 1.00 0.16 C ATOM 822 CZ PHE A 62 2.543 0.306 -0.655 1.00 0.17 C ATOM 0 H PHE A 62 6.393 3.324 3.934 1.00 0.14 H new ATOM 0 HA PHE A 62 6.745 1.321 2.006 1.00 0.13 H new ATOM 0 HB2 PHE A 62 4.732 1.553 3.359 1.00 0.14 H new ATOM 0 HB3 PHE A 62 4.400 3.131 2.673 1.00 0.14 H new ATOM 0 HD1 PHE A 62 4.516 -0.479 1.954 1.00 0.16 H new ATOM 0 HD2 PHE A 62 3.335 3.351 0.524 1.00 0.15 H new ATOM 0 HE1 PHE A 62 3.210 -1.547 0.174 1.00 0.18 H new ATOM 0 HE2 PHE A 62 2.033 2.287 -1.261 1.00 0.16 H new ATOM 0 HZ PHE A 62 1.971 -0.164 -1.442 1.00 0.17 H new ATOM 832 N ARG A 63 6.059 4.349 0.876 1.00 0.12 N ATOM 833 CA ARG A 63 6.205 5.273 -0.233 1.00 0.15 C ATOM 834 C ARG A 63 7.616 5.206 -0.809 1.00 0.14 C ATOM 835 O ARG A 63 7.790 4.921 -1.986 1.00 0.16 O ATOM 836 CB ARG A 63 5.869 6.683 0.275 1.00 0.21 C ATOM 837 CG ARG A 63 6.161 7.828 -0.684 1.00 0.42 C ATOM 838 CD ARG A 63 7.625 8.247 -0.637 1.00 0.39 C ATOM 839 NE ARG A 63 7.824 9.564 -1.222 1.00 0.76 N ATOM 840 CZ ARG A 63 8.732 9.851 -2.157 1.00 1.06 C ATOM 841 NH1 ARG A 63 9.576 8.920 -2.588 1.00 1.44 N ATOM 842 NH2 ARG A 63 8.800 11.081 -2.648 1.00 1.37 N ATOM 0 H ARG A 63 5.640 4.766 1.707 1.00 0.12 H new ATOM 0 HA ARG A 63 5.523 5.006 -1.041 1.00 0.15 H new ATOM 0 HB2 ARG A 63 4.810 6.712 0.531 1.00 0.21 H new ATOM 0 HB3 ARG A 63 6.425 6.857 1.196 1.00 0.21 H new ATOM 0 HG2 ARG A 63 5.902 7.527 -1.699 1.00 0.42 H new ATOM 0 HG3 ARG A 63 5.531 8.681 -0.434 1.00 0.42 H new ATOM 0 HD2 ARG A 63 7.970 8.252 0.397 1.00 0.39 H new ATOM 0 HD3 ARG A 63 8.231 7.515 -1.172 1.00 0.39 H new ATOM 0 HE ARG A 63 7.226 10.323 -0.894 1.00 0.76 H new ATOM 0 HH11 ARG A 63 9.534 7.976 -2.204 1.00 1.44 H new ATOM 0 HH12 ARG A 63 10.266 9.149 -3.303 1.00 1.44 H new ATOM 0 HH21 ARG A 63 8.161 11.801 -2.311 1.00 1.37 H new ATOM 0 HH22 ARG A 63 9.492 11.307 -3.363 1.00 1.37 H new ATOM 856 N SER A 64 8.596 5.489 0.036 1.00 0.13 N ATOM 857 CA SER A 64 10.011 5.435 -0.331 1.00 0.16 C ATOM 858 C SER A 64 10.331 4.218 -1.208 1.00 0.17 C ATOM 859 O SER A 64 10.772 4.366 -2.350 1.00 0.28 O ATOM 860 CB SER A 64 10.868 5.400 0.938 1.00 0.21 C ATOM 861 OG SER A 64 12.243 5.579 0.646 1.00 1.30 O ATOM 0 H SER A 64 8.435 5.765 1.005 1.00 0.13 H new ATOM 0 HA SER A 64 10.239 6.328 -0.913 1.00 0.16 H new ATOM 0 HB2 SER A 64 10.537 6.181 1.623 1.00 0.21 H new ATOM 0 HB3 SER A 64 10.725 4.447 1.448 1.00 0.21 H new ATOM 0 HG SER A 64 12.760 5.553 1.478 1.00 1.30 H new ATOM 867 N TRP A 65 10.086 3.026 -0.683 1.00 0.13 N ATOM 868 CA TRP A 65 10.388 1.794 -1.404 1.00 0.14 C ATOM 869 C TRP A 65 9.487 1.622 -2.622 1.00 0.13 C ATOM 870 O TRP A 65 9.969 1.473 -3.743 1.00 0.15 O ATOM 871 CB TRP A 65 10.279 0.597 -0.451 1.00 0.17 C ATOM 872 CG TRP A 65 9.979 -0.719 -1.114 1.00 0.17 C ATOM 873 CD1 TRP A 65 10.850 -1.577 -1.718 1.00 0.20 C ATOM 874 CD2 TRP A 65 8.697 -1.322 -1.212 1.00 0.16 C ATOM 875 NE1 TRP A 65 10.172 -2.688 -2.172 1.00 0.19 N ATOM 876 CE2 TRP A 65 8.846 -2.545 -1.880 1.00 0.16 C ATOM 877 CE3 TRP A 65 7.441 -0.933 -0.793 1.00 0.19 C ATOM 878 CZ2 TRP A 65 7.769 -3.386 -2.137 1.00 0.17 C ATOM 879 CZ3 TRP A 65 6.370 -1.762 -1.046 1.00 0.23 C ATOM 880 CH2 TRP A 65 6.537 -2.978 -1.714 1.00 0.21 C ATOM 0 H TRP A 65 9.678 2.884 0.241 1.00 0.13 H new ATOM 0 HA TRP A 65 11.411 1.851 -1.777 1.00 0.14 H new ATOM 0 HB2 TRP A 65 11.215 0.504 0.100 1.00 0.17 H new ATOM 0 HB3 TRP A 65 9.498 0.804 0.281 1.00 0.17 H new ATOM 0 HD1 TRP A 65 11.912 -1.411 -1.825 1.00 0.20 H new ATOM 0 HE1 TRP A 65 10.592 -3.486 -2.648 1.00 0.19 H new ATOM 0 HE3 TRP A 65 7.300 0.005 -0.276 1.00 0.19 H new ATOM 0 HZ2 TRP A 65 7.902 -4.326 -2.652 1.00 0.17 H new ATOM 0 HZ3 TRP A 65 5.383 -1.467 -0.722 1.00 0.23 H new ATOM 0 HH2 TRP A 65 5.677 -3.605 -1.899 1.00 0.21 H new ATOM 891 N TRP A 66 8.185 1.705 -2.406 1.00 0.12 N ATOM 892 CA TRP A 66 7.205 1.352 -3.423 1.00 0.13 C ATOM 893 C TRP A 66 7.222 2.337 -4.584 1.00 0.12 C ATOM 894 O TRP A 66 6.902 1.978 -5.716 1.00 0.19 O ATOM 895 CB TRP A 66 5.814 1.302 -2.790 1.00 0.16 C ATOM 896 CG TRP A 66 4.764 0.673 -3.651 1.00 0.19 C ATOM 897 CD1 TRP A 66 3.566 1.216 -3.985 1.00 0.23 C ATOM 898 CD2 TRP A 66 4.802 -0.614 -4.280 1.00 0.24 C ATOM 899 NE1 TRP A 66 2.862 0.356 -4.775 1.00 0.26 N ATOM 900 CE2 TRP A 66 3.594 -0.767 -4.971 1.00 0.27 C ATOM 901 CE3 TRP A 66 5.732 -1.650 -4.331 1.00 0.30 C ATOM 902 CZ2 TRP A 66 3.288 -1.896 -5.700 1.00 0.34 C ATOM 903 CZ3 TRP A 66 5.428 -2.785 -5.057 1.00 0.38 C ATOM 904 CH2 TRP A 66 4.214 -2.901 -5.736 1.00 0.39 C ATOM 0 H TRP A 66 7.777 2.018 -1.525 1.00 0.12 H new ATOM 0 HA TRP A 66 7.463 0.372 -3.824 1.00 0.13 H new ATOM 0 HB2 TRP A 66 5.875 0.751 -1.852 1.00 0.16 H new ATOM 0 HB3 TRP A 66 5.504 2.317 -2.544 1.00 0.16 H new ATOM 0 HD1 TRP A 66 3.220 2.189 -3.670 1.00 0.23 H new ATOM 0 HE1 TRP A 66 1.933 0.530 -5.157 1.00 0.26 H new ATOM 0 HE3 TRP A 66 6.675 -1.567 -3.811 1.00 0.30 H new ATOM 0 HZ2 TRP A 66 2.348 -1.984 -6.225 1.00 0.34 H new ATOM 0 HZ3 TRP A 66 6.141 -3.595 -5.100 1.00 0.38 H new ATOM 0 HH2 TRP A 66 4.003 -3.799 -6.298 1.00 0.39 H new ATOM 915 N ASN A 67 7.623 3.566 -4.313 1.00 0.17 N ATOM 916 CA ASN A 67 7.599 4.612 -5.325 1.00 0.17 C ATOM 917 C ASN A 67 8.897 4.679 -6.101 1.00 0.18 C ATOM 918 O ASN A 67 9.049 5.499 -7.001 1.00 0.22 O ATOM 919 CB ASN A 67 7.329 5.969 -4.700 1.00 0.20 C ATOM 920 CG ASN A 67 5.854 6.235 -4.517 1.00 0.23 C ATOM 921 OD1 ASN A 67 5.310 5.779 -3.408 1.00 0.31 O flip ATOM 922 ND2 ASN A 67 5.205 6.834 -5.373 1.00 0.38 N flip ATOM 0 H ASN A 67 7.969 3.866 -3.402 1.00 0.17 H new ATOM 0 HA ASN A 67 6.793 4.358 -6.013 1.00 0.17 H new ATOM 0 HB2 ASN A 67 7.829 6.026 -3.733 1.00 0.20 H new ATOM 0 HB3 ASN A 67 7.761 6.748 -5.329 1.00 0.20 H new ATOM 0 HD21 ASN A 67 5.665 7.171 -6.219 1.00 0.38 H new ATOM 0 HD22 ASN A 67 4.207 6.994 -5.237 1.00 0.38 H new ATOM 929 N SER A 68 9.838 3.837 -5.752 1.00 0.18 N ATOM 930 CA SER A 68 11.086 3.792 -6.488 1.00 0.22 C ATOM 931 C SER A 68 11.000 2.721 -7.562 1.00 0.22 C ATOM 932 O SER A 68 11.797 2.673 -8.502 1.00 0.24 O ATOM 933 CB SER A 68 12.259 3.519 -5.551 1.00 0.25 C ATOM 934 OG SER A 68 12.344 4.507 -4.536 1.00 0.85 O ATOM 0 H SER A 68 9.770 3.180 -4.975 1.00 0.18 H new ATOM 0 HA SER A 68 11.255 4.760 -6.959 1.00 0.22 H new ATOM 0 HB2 SER A 68 12.143 2.535 -5.096 1.00 0.25 H new ATOM 0 HB3 SER A 68 13.187 3.499 -6.122 1.00 0.25 H new ATOM 0 HG SER A 68 11.839 4.212 -3.749 1.00 0.85 H new ATOM 940 N ARG A 69 10.009 1.866 -7.400 1.00 0.20 N ATOM 941 CA ARG A 69 9.821 0.719 -8.255 1.00 0.22 C ATOM 942 C ARG A 69 8.537 0.863 -9.057 1.00 0.24 C ATOM 943 O ARG A 69 8.548 0.970 -10.280 1.00 0.27 O ATOM 944 CB ARG A 69 9.785 -0.554 -7.414 1.00 0.22 C ATOM 945 CG ARG A 69 9.398 -0.334 -5.960 1.00 0.29 C ATOM 946 CD ARG A 69 8.909 -1.616 -5.321 1.00 0.22 C ATOM 947 NE ARG A 69 9.870 -2.699 -5.481 1.00 0.84 N ATOM 948 CZ ARG A 69 9.536 -3.942 -5.823 1.00 0.99 C ATOM 949 NH1 ARG A 69 8.269 -4.242 -6.091 1.00 0.97 N ATOM 950 NH2 ARG A 69 10.469 -4.875 -5.918 1.00 1.70 N ATOM 0 H ARG A 69 9.308 1.952 -6.664 1.00 0.20 H new ATOM 0 HA ARG A 69 10.656 0.656 -8.953 1.00 0.22 H new ATOM 0 HB2 ARG A 69 9.079 -1.252 -7.864 1.00 0.22 H new ATOM 0 HB3 ARG A 69 10.767 -1.026 -7.449 1.00 0.22 H new ATOM 0 HG2 ARG A 69 10.257 0.046 -5.406 1.00 0.29 H new ATOM 0 HG3 ARG A 69 8.618 0.425 -5.900 1.00 0.29 H new ATOM 0 HD2 ARG A 69 8.725 -1.447 -4.260 1.00 0.22 H new ATOM 0 HD3 ARG A 69 7.957 -1.905 -5.767 1.00 0.22 H new ATOM 0 HE ARG A 69 10.856 -2.493 -5.322 1.00 0.84 H new ATOM 0 HH11 ARG A 69 7.551 -3.520 -6.035 1.00 0.97 H new ATOM 0 HH12 ARG A 69 8.015 -5.194 -6.353 1.00 0.97 H new ATOM 0 HH21 ARG A 69 11.444 -4.642 -5.729 1.00 1.70 H new ATOM 0 HH22 ARG A 69 10.213 -5.827 -6.180 1.00 1.70 H new ATOM 964 N THR A 70 7.437 0.880 -8.332 1.00 0.24 N ATOM 965 CA THR A 70 6.105 0.945 -8.912 1.00 0.26 C ATOM 966 C THR A 70 5.586 2.355 -8.969 1.00 0.25 C ATOM 967 O THR A 70 5.393 2.919 -10.045 1.00 0.29 O ATOM 968 CB THR A 70 5.120 0.160 -8.048 1.00 0.27 C ATOM 969 OG1 THR A 70 5.572 -1.189 -7.898 1.00 0.33 O ATOM 970 CG2 THR A 70 3.714 0.192 -8.633 1.00 0.31 C ATOM 0 H THR A 70 7.440 0.849 -7.312 1.00 0.24 H new ATOM 0 HA THR A 70 6.185 0.533 -9.918 1.00 0.26 H new ATOM 0 HB THR A 70 5.076 0.634 -7.067 1.00 0.27 H new ATOM 0 HG1 THR A 70 5.100 -1.611 -7.150 1.00 0.33 H new ATOM 0 HG21 THR A 70 3.040 -0.377 -7.992 1.00 0.31 H new ATOM 0 HG22 THR A 70 3.370 1.224 -8.696 1.00 0.31 H new ATOM 0 HG23 THR A 70 3.725 -0.249 -9.630 1.00 0.31 H new ATOM 978 N LYS A 71 5.395 2.914 -7.778 1.00 0.24 N ATOM 979 CA LYS A 71 4.526 4.054 -7.584 1.00 0.27 C ATOM 980 C LYS A 71 3.117 3.625 -7.932 1.00 0.30 C ATOM 981 O LYS A 71 2.666 3.728 -9.076 1.00 0.52 O ATOM 982 CB LYS A 71 4.948 5.244 -8.404 1.00 0.32 C ATOM 983 CG LYS A 71 6.452 5.474 -8.392 1.00 0.35 C ATOM 984 CD LYS A 71 6.882 6.740 -9.111 1.00 0.46 C ATOM 985 CE LYS A 71 6.330 7.985 -8.435 1.00 0.93 C ATOM 986 NZ LYS A 71 6.889 9.226 -9.027 1.00 1.20 N ATOM 0 H LYS A 71 5.842 2.584 -6.923 1.00 0.24 H new ATOM 0 HA LYS A 71 4.583 4.376 -6.544 1.00 0.27 H new ATOM 0 HB2 LYS A 71 4.616 5.105 -9.433 1.00 0.32 H new ATOM 0 HB3 LYS A 71 4.447 6.135 -8.025 1.00 0.32 H new ATOM 0 HG2 LYS A 71 6.795 5.519 -7.358 1.00 0.35 H new ATOM 0 HG3 LYS A 71 6.945 4.619 -8.854 1.00 0.35 H new ATOM 0 HD2 LYS A 71 7.970 6.792 -9.137 1.00 0.46 H new ATOM 0 HD3 LYS A 71 6.540 6.705 -10.145 1.00 0.46 H new ATOM 0 HE2 LYS A 71 5.244 7.996 -8.525 1.00 0.93 H new ATOM 0 HE3 LYS A 71 6.561 7.954 -7.370 1.00 0.93 H new ATOM 0 HZ1 LYS A 71 6.489 10.054 -8.540 1.00 1.20 H new ATOM 0 HZ2 LYS A 71 7.923 9.227 -8.919 1.00 1.20 H new ATOM 0 HZ3 LYS A 71 6.647 9.268 -10.037 1.00 1.20 H new ATOM 1000 N MET A 72 2.501 3.068 -6.913 1.00 0.31 N ATOM 1001 CA MET A 72 1.134 2.550 -6.897 1.00 0.32 C ATOM 1002 C MET A 72 0.119 3.314 -7.749 1.00 0.39 C ATOM 1003 O MET A 72 0.358 4.416 -8.244 1.00 0.72 O ATOM 1004 CB MET A 72 0.693 2.611 -5.453 1.00 0.35 C ATOM 1005 CG MET A 72 1.167 3.878 -4.801 1.00 0.40 C ATOM 1006 SD MET A 72 1.346 3.727 -3.013 1.00 1.11 S ATOM 1007 CE MET A 72 1.815 5.394 -2.567 1.00 1.20 C ATOM 0 H MET A 72 2.964 2.953 -6.011 1.00 0.31 H new ATOM 0 HA MET A 72 1.157 1.550 -7.330 1.00 0.32 H new ATOM 0 HB2 MET A 72 -0.394 2.554 -5.398 1.00 0.35 H new ATOM 0 HB3 MET A 72 1.086 1.750 -4.912 1.00 0.35 H new ATOM 0 HG2 MET A 72 2.125 4.166 -5.233 1.00 0.40 H new ATOM 0 HG3 MET A 72 0.463 4.680 -5.024 1.00 0.40 H new ATOM 0 HE1 MET A 72 2.328 5.383 -1.605 1.00 1.20 H new ATOM 0 HE2 MET A 72 2.480 5.801 -3.329 1.00 1.20 H new ATOM 0 HE3 MET A 72 0.923 6.016 -2.495 1.00 1.20 H new ATOM 1017 N ALA A 73 -1.060 2.728 -7.826 1.00 0.48 N ATOM 1018 CA ALA A 73 -2.145 3.253 -8.598 1.00 0.56 C ATOM 1019 C ALA A 73 -3.161 3.761 -7.623 1.00 0.61 C ATOM 1020 O ALA A 73 -4.244 3.202 -7.494 1.00 0.93 O ATOM 1021 CB ALA A 73 -2.730 2.195 -9.518 1.00 0.67 C ATOM 0 H ALA A 73 -1.284 1.859 -7.341 1.00 0.48 H new ATOM 0 HA ALA A 73 -1.805 4.058 -9.249 1.00 0.56 H new ATOM 0 HB1 ALA A 73 -3.552 2.625 -10.091 1.00 0.67 H new ATOM 0 HB2 ALA A 73 -1.958 1.840 -10.201 1.00 0.67 H new ATOM 0 HB3 ALA A 73 -3.100 1.360 -8.923 1.00 0.67 H new ATOM 1027 N ASN A 74 -2.728 4.792 -6.913 1.00 0.64 N ATOM 1028 CA ASN A 74 -3.447 5.405 -5.798 1.00 0.74 C ATOM 1029 C ASN A 74 -4.947 5.536 -6.066 1.00 0.92 C ATOM 1030 O ASN A 74 -5.417 6.587 -6.504 1.00 1.68 O ATOM 1031 CB ASN A 74 -2.864 6.795 -5.537 1.00 0.89 C ATOM 1032 CG ASN A 74 -1.345 6.810 -5.519 1.00 1.48 C ATOM 1033 OD1 ASN A 74 -0.756 6.619 -4.352 1.00 2.37 O flip ATOM 1034 ND2 ASN A 74 -0.706 6.990 -6.554 1.00 1.58 N flip ATOM 0 H ASN A 74 -1.833 5.244 -7.102 1.00 0.64 H new ATOM 0 HA ASN A 74 -3.325 4.756 -4.931 1.00 0.74 H new ATOM 0 HB2 ASN A 74 -3.219 7.482 -6.305 1.00 0.89 H new ATOM 0 HB3 ASN A 74 -3.236 7.165 -4.582 1.00 0.89 H new ATOM 0 HD21 ASN A 74 -1.196 7.134 -7.437 1.00 1.58 H new ATOM 0 HD22 ASN A 74 0.314 6.995 -6.529 1.00 1.58 H new ATOM 1041 N ASP A 75 -5.682 4.463 -5.793 1.00 0.91 N ATOM 1042 CA ASP A 75 -7.124 4.391 -6.043 1.00 0.98 C ATOM 1043 C ASP A 75 -7.460 4.573 -7.523 1.00 0.96 C ATOM 1044 O ASP A 75 -8.599 4.892 -7.871 1.00 1.14 O ATOM 1045 CB ASP A 75 -7.896 5.430 -5.220 1.00 1.22 C ATOM 1046 CG ASP A 75 -7.806 5.184 -3.735 1.00 1.84 C ATOM 1047 OD1 ASP A 75 -8.237 4.105 -3.279 1.00 2.37 O ATOM 1048 OD2 ASP A 75 -7.305 6.067 -3.010 1.00 2.38 O ATOM 0 H ASP A 75 -5.294 3.611 -5.389 1.00 0.91 H new ATOM 0 HA ASP A 75 -7.432 3.392 -5.735 1.00 0.98 H new ATOM 0 HB2 ASP A 75 -7.508 6.424 -5.443 1.00 1.22 H new ATOM 0 HB3 ASP A 75 -8.943 5.421 -5.522 1.00 1.22 H new ATOM 1053 N TYR A 76 -6.483 4.373 -8.394 1.00 0.81 N ATOM 1054 CA TYR A 76 -6.713 4.471 -9.820 1.00 0.88 C ATOM 1055 C TYR A 76 -7.046 3.102 -10.390 1.00 0.93 C ATOM 1056 O TYR A 76 -6.112 2.332 -10.685 1.00 1.47 O ATOM 1057 CB TYR A 76 -5.492 5.057 -10.515 1.00 0.91 C ATOM 1058 CG TYR A 76 -5.139 6.448 -10.047 1.00 1.02 C ATOM 1059 CD1 TYR A 76 -5.958 7.526 -10.343 1.00 1.27 C ATOM 1060 CD2 TYR A 76 -3.987 6.685 -9.313 1.00 1.01 C ATOM 1061 CE1 TYR A 76 -5.643 8.799 -9.923 1.00 1.47 C ATOM 1062 CE2 TYR A 76 -3.662 7.954 -8.887 1.00 1.23 C ATOM 1063 CZ TYR A 76 -4.486 9.003 -9.179 1.00 1.45 C ATOM 1064 OH TYR A 76 -4.170 10.282 -8.774 1.00 1.70 O ATOM 0 H TYR A 76 -5.524 4.142 -8.134 1.00 0.81 H new ATOM 0 HA TYR A 76 -7.559 5.136 -9.995 1.00 0.88 H new ATOM 0 HB2 TYR A 76 -4.639 4.399 -10.348 1.00 0.91 H new ATOM 0 HB3 TYR A 76 -5.672 5.079 -11.590 1.00 0.91 H new ATOM 0 HD1 TYR A 76 -6.860 7.365 -10.914 1.00 1.27 H new ATOM 0 HD2 TYR A 76 -3.333 5.860 -9.071 1.00 1.01 H new ATOM 0 HE1 TYR A 76 -6.288 9.630 -10.169 1.00 1.47 H new ATOM 0 HE2 TYR A 76 -2.756 8.119 -8.323 1.00 1.23 H new ATOM 0 HH TYR A 76 -3.334 10.266 -8.262 1.00 1.70 H new TER 1074 TYR A 76