USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 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 Single : A 1 ASN : amide:sc= -0.408 X(o=-0.41,f=0) USER MOD Single : A 1 ASN N :NH3+ 178:sc= 0.02 (180deg=-0.0014) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= -0.0454 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.36) USER MOD Single : A 21 SER OG : rot 52:sc= 0.365 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.364 K(o=-0.36,f=-1.1) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 0.953 -0.559 1.195 1.00 63.22 N ATOM 2 CA ASN A 1 1.842 -0.762 0.056 1.00 34.52 C ATOM 3 C ASN A 1 1.234 -1.747 -0.939 1.00 0.41 C ATOM 4 O ASN A 1 1.951 -2.414 -1.685 1.00 13.10 O ATOM 5 CB ASN A 1 3.203 -1.274 0.530 1.00 23.41 C ATOM 6 CG ASN A 1 4.137 -0.148 0.930 1.00 30.32 C ATOM 7 OD1 ASN A 1 5.130 0.119 0.254 1.00 43.20 O ATOM 8 ND2 ASN A 1 3.821 0.518 2.035 1.00 62.41 N ATOM 0 H1 ASN A 1 1.402 0.088 1.875 1.00 63.22 H new ATOM 0 H2 ASN A 1 0.056 -0.148 0.866 1.00 63.22 H new ATOM 0 H3 ASN A 1 0.767 -1.472 1.657 1.00 63.22 H new ATOM 0 HA ASN A 1 1.976 0.197 -0.444 1.00 34.52 H new ATOM 0 HB2 ASN A 1 3.061 -1.943 1.379 1.00 23.41 H new ATOM 0 HB3 ASN A 1 3.664 -1.860 -0.265 1.00 23.41 H new ATOM 0 HD21 ASN A 1 4.412 1.286 2.354 1.00 62.41 H new ATOM 0 HD22 ASN A 1 2.988 0.262 2.564 1.00 62.41 H new ATOM 15 N VAL A 2 -0.093 -1.831 -0.944 1.00 64.04 N ATOM 16 CA VAL A 2 -0.797 -2.732 -1.849 1.00 15.15 C ATOM 17 C VAL A 2 -0.729 -2.231 -3.287 1.00 21.41 C ATOM 18 O VAL A 2 -0.987 -1.059 -3.560 1.00 42.01 O ATOM 19 CB VAL A 2 -2.274 -2.892 -1.442 1.00 75.32 C ATOM 20 CG1 VAL A 2 -2.986 -1.548 -1.472 1.00 43.00 C ATOM 21 CG2 VAL A 2 -2.971 -3.893 -2.351 1.00 70.54 C ATOM 0 H VAL A 2 -0.701 -1.287 -0.332 1.00 64.04 H new ATOM 0 HA VAL A 2 -0.301 -3.700 -1.782 1.00 15.15 H new ATOM 0 HB VAL A 2 -2.312 -3.273 -0.422 1.00 75.32 H new ATOM 0 HG11 VAL A 2 -4.028 -1.682 -1.182 1.00 43.00 H new ATOM 0 HG12 VAL A 2 -2.500 -0.863 -0.777 1.00 43.00 H new ATOM 0 HG13 VAL A 2 -2.940 -1.134 -2.479 1.00 43.00 H new ATOM 0 HG21 VAL A 2 -4.014 -3.994 -2.049 1.00 70.54 H new ATOM 0 HG22 VAL A 2 -2.924 -3.543 -3.382 1.00 70.54 H new ATOM 0 HG23 VAL A 2 -2.476 -4.861 -2.274 1.00 70.54 H new ATOM 31 N ASP A 3 -0.380 -3.128 -4.203 1.00 51.32 N ATOM 32 CA ASP A 3 -0.279 -2.778 -5.615 1.00 40.13 C ATOM 33 C ASP A 3 -1.663 -2.592 -6.230 1.00 1.14 C ATOM 34 O ASP A 3 -2.680 -2.776 -5.561 1.00 52.01 O ATOM 35 CB ASP A 3 0.489 -3.859 -6.377 1.00 25.23 C ATOM 36 CG ASP A 3 1.306 -3.292 -7.522 1.00 14.15 C ATOM 37 OD1 ASP A 3 1.213 -2.071 -7.769 1.00 30.11 O ATOM 38 OD2 ASP A 3 2.038 -4.069 -8.170 1.00 13.55 O ATOM 0 H ASP A 3 -0.162 -4.102 -3.993 1.00 51.32 H new ATOM 0 HA ASP A 3 0.263 -1.835 -5.692 1.00 40.13 H new ATOM 0 HB2 ASP A 3 1.150 -4.384 -5.688 1.00 25.23 H new ATOM 0 HB3 ASP A 3 -0.215 -4.594 -6.766 1.00 25.23 H new ATOM 43 N VAL A 4 -1.693 -2.225 -7.507 1.00 15.22 N ATOM 44 CA VAL A 4 -2.952 -2.014 -8.212 1.00 12.34 C ATOM 45 C VAL A 4 -3.101 -2.989 -9.374 1.00 15.20 C ATOM 46 O VAL A 4 -3.821 -2.719 -10.335 1.00 54.25 O ATOM 47 CB VAL A 4 -3.061 -0.574 -8.747 1.00 10.51 C ATOM 48 CG1 VAL A 4 -2.159 -0.384 -9.957 1.00 3.34 C ATOM 49 CG2 VAL A 4 -4.505 -0.241 -9.091 1.00 71.21 C ATOM 0 H VAL A 4 -0.860 -2.068 -8.075 1.00 15.22 H new ATOM 0 HA VAL A 4 -3.751 -2.187 -7.491 1.00 12.34 H new ATOM 0 HB VAL A 4 -2.730 0.111 -7.966 1.00 10.51 H new ATOM 0 HG11 VAL A 4 -2.249 0.639 -10.321 1.00 3.34 H new ATOM 0 HG12 VAL A 4 -1.125 -0.578 -9.674 1.00 3.34 H new ATOM 0 HG13 VAL A 4 -2.456 -1.077 -10.744 1.00 3.34 H new ATOM 0 HG21 VAL A 4 -4.563 0.780 -9.467 1.00 71.21 H new ATOM 0 HG22 VAL A 4 -4.865 -0.930 -9.855 1.00 71.21 H new ATOM 0 HG23 VAL A 4 -5.123 -0.334 -8.198 1.00 71.21 H new ATOM 59 N ARG A 5 -2.417 -4.124 -9.279 1.00 2.24 N ATOM 60 CA ARG A 5 -2.473 -5.140 -10.323 1.00 5.23 C ATOM 61 C ARG A 5 -3.061 -6.441 -9.785 1.00 1.25 C ATOM 62 O ARG A 5 -2.695 -7.530 -10.228 1.00 3.44 O ATOM 63 CB ARG A 5 -1.075 -5.396 -10.890 1.00 10.21 C ATOM 64 CG ARG A 5 0.028 -5.322 -9.847 1.00 45.43 C ATOM 65 CD ARG A 5 -0.137 -6.395 -8.783 1.00 74.12 C ATOM 66 NE ARG A 5 -0.106 -7.740 -9.353 1.00 3.45 N ATOM 67 CZ ARG A 5 -0.389 -8.838 -8.661 1.00 10.44 C ATOM 68 NH1 ARG A 5 -0.724 -8.751 -7.381 1.00 2.43 N ATOM 69 NH2 ARG A 5 -0.338 -10.026 -9.249 1.00 52.22 N ATOM 0 H ARG A 5 -1.817 -4.363 -8.489 1.00 2.24 H new ATOM 0 HA ARG A 5 -3.119 -4.771 -11.119 1.00 5.23 H new ATOM 0 HB2 ARG A 5 -1.056 -6.381 -11.357 1.00 10.21 H new ATOM 0 HB3 ARG A 5 -0.871 -4.667 -11.674 1.00 10.21 H new ATOM 0 HG2 ARG A 5 0.997 -5.436 -10.333 1.00 45.43 H new ATOM 0 HG3 ARG A 5 0.020 -4.338 -9.377 1.00 45.43 H new ATOM 0 HD2 ARG A 5 0.657 -6.297 -8.043 1.00 74.12 H new ATOM 0 HD3 ARG A 5 -1.081 -6.245 -8.260 1.00 74.12 H new ATOM 0 HE ARG A 5 0.147 -7.841 -10.336 1.00 3.45 H new ATOM 0 HH11 ARG A 5 -0.765 -7.839 -6.925 1.00 2.43 H new ATOM 0 HH12 ARG A 5 -0.941 -9.596 -6.852 1.00 2.43 H new ATOM 0 HH21 ARG A 5 -0.081 -10.097 -10.234 1.00 52.22 H new ATOM 0 HH22 ARG A 5 -0.556 -10.868 -8.717 1.00 52.22 H new ATOM 83 N TYR A 6 -3.974 -6.320 -8.827 1.00 45.41 N ATOM 84 CA TYR A 6 -4.610 -7.486 -8.226 1.00 54.52 C ATOM 85 C TYR A 6 -5.215 -8.388 -9.297 1.00 61.51 C ATOM 86 O TYR A 6 -5.237 -8.043 -10.479 1.00 1.41 O ATOM 87 CB TYR A 6 -5.695 -7.049 -7.240 1.00 1.21 C ATOM 88 CG TYR A 6 -6.693 -6.078 -7.829 1.00 12.34 C ATOM 89 CD1 TYR A 6 -6.519 -4.706 -7.696 1.00 5.43 C ATOM 90 CD2 TYR A 6 -7.811 -6.532 -8.517 1.00 15.13 C ATOM 91 CE1 TYR A 6 -7.428 -3.815 -8.231 1.00 53.52 C ATOM 92 CE2 TYR A 6 -8.726 -5.648 -9.057 1.00 24.22 C ATOM 93 CZ TYR A 6 -8.530 -4.291 -8.911 1.00 42.32 C ATOM 94 OH TYR A 6 -9.439 -3.407 -9.447 1.00 21.15 O ATOM 0 H TYR A 6 -4.290 -5.426 -8.450 1.00 45.41 H new ATOM 0 HA TYR A 6 -3.846 -8.050 -7.690 1.00 54.52 H new ATOM 0 HB2 TYR A 6 -6.226 -7.931 -6.883 1.00 1.21 H new ATOM 0 HB3 TYR A 6 -5.222 -6.589 -6.372 1.00 1.21 H new ATOM 0 HD1 TYR A 6 -5.657 -4.330 -7.165 1.00 5.43 H new ATOM 0 HD2 TYR A 6 -7.968 -7.594 -8.632 1.00 15.13 H new ATOM 0 HE1 TYR A 6 -7.277 -2.752 -8.118 1.00 53.52 H new ATOM 0 HE2 TYR A 6 -9.589 -6.018 -9.590 1.00 24.22 H new ATOM 0 HH TYR A 6 -10.155 -3.905 -9.894 1.00 21.15 H new ATOM 104 N THR A 7 -5.706 -9.549 -8.875 1.00 31.52 N ATOM 105 CA THR A 7 -6.311 -10.504 -9.795 1.00 42.24 C ATOM 106 C THR A 7 -7.690 -10.937 -9.311 1.00 42.11 C ATOM 107 O THR A 7 -8.249 -11.919 -9.799 1.00 33.45 O ATOM 108 CB THR A 7 -5.426 -11.752 -9.972 1.00 62.02 C ATOM 109 OG1 THR A 7 -4.269 -11.655 -9.135 1.00 5.35 O ATOM 110 CG2 THR A 7 -4.996 -11.910 -11.423 1.00 11.30 C ATOM 0 H THR A 7 -5.696 -9.851 -7.901 1.00 31.52 H new ATOM 0 HA THR A 7 -6.409 -9.998 -10.756 1.00 42.24 H new ATOM 0 HB THR A 7 -6.009 -12.627 -9.685 1.00 62.02 H new ATOM 0 HG1 THR A 7 -3.713 -12.453 -9.252 1.00 5.35 H new ATOM 0 HG21 THR A 7 -4.372 -12.798 -11.523 1.00 11.30 H new ATOM 0 HG22 THR A 7 -5.878 -12.013 -12.055 1.00 11.30 H new ATOM 0 HG23 THR A 7 -4.429 -11.032 -11.732 1.00 11.30 H new ATOM 118 N TYR A 8 -8.233 -10.198 -8.350 1.00 60.11 N ATOM 119 CA TYR A 8 -9.547 -10.507 -7.799 1.00 22.45 C ATOM 120 C TYR A 8 -9.990 -9.433 -6.810 1.00 45.33 C ATOM 121 O TYR A 8 -9.365 -8.377 -6.703 1.00 54.14 O ATOM 122 CB TYR A 8 -9.525 -11.873 -7.109 1.00 11.52 C ATOM 123 CG TYR A 8 -8.660 -11.911 -5.869 1.00 14.20 C ATOM 124 CD1 TYR A 8 -9.227 -12.035 -4.607 1.00 34.55 C ATOM 125 CD2 TYR A 8 -7.277 -11.821 -5.960 1.00 21.33 C ATOM 126 CE1 TYR A 8 -8.442 -12.070 -3.471 1.00 24.22 C ATOM 127 CE2 TYR A 8 -6.483 -11.857 -4.830 1.00 13.44 C ATOM 128 CZ TYR A 8 -7.070 -11.981 -3.588 1.00 12.04 C ATOM 129 OH TYR A 8 -6.283 -12.015 -2.459 1.00 71.13 O ATOM 0 H TYR A 8 -7.784 -9.381 -7.937 1.00 60.11 H new ATOM 0 HA TYR A 8 -10.261 -10.534 -8.622 1.00 22.45 H new ATOM 0 HB2 TYR A 8 -10.544 -12.151 -6.840 1.00 11.52 H new ATOM 0 HB3 TYR A 8 -9.166 -12.622 -7.815 1.00 11.52 H new ATOM 0 HD1 TYR A 8 -10.301 -12.105 -4.512 1.00 34.55 H new ATOM 0 HD2 TYR A 8 -6.814 -11.721 -6.931 1.00 21.33 H new ATOM 0 HE1 TYR A 8 -8.899 -12.166 -2.497 1.00 24.22 H new ATOM 0 HE2 TYR A 8 -5.409 -11.788 -4.919 1.00 13.44 H new ATOM 0 HH TYR A 8 -5.340 -11.942 -2.715 1.00 71.13 H new ATOM 139 N ARG A 9 -11.071 -9.711 -6.089 1.00 42.43 N ATOM 140 CA ARG A 9 -11.599 -8.769 -5.110 1.00 3.43 C ATOM 141 C ARG A 9 -11.380 -9.282 -3.689 1.00 42.44 C ATOM 142 O ARG A 9 -12.261 -9.886 -3.079 1.00 34.33 O ATOM 143 CB ARG A 9 -13.090 -8.529 -5.353 1.00 20.32 C ATOM 144 CG ARG A 9 -13.649 -7.342 -4.586 1.00 32.22 C ATOM 145 CD ARG A 9 -15.010 -6.925 -5.120 1.00 54.02 C ATOM 146 NE ARG A 9 -16.017 -7.965 -4.925 1.00 52.24 N ATOM 147 CZ ARG A 9 -17.270 -7.865 -5.356 1.00 1.23 C ATOM 148 NH1 ARG A 9 -17.667 -6.778 -6.002 1.00 54.42 N ATOM 149 NH2 ARG A 9 -18.128 -8.854 -5.140 1.00 42.21 N ATOM 0 H ARG A 9 -11.598 -10.581 -6.164 1.00 42.43 H new ATOM 0 HA ARG A 9 -11.063 -7.827 -5.225 1.00 3.43 H new ATOM 0 HB2 ARG A 9 -13.255 -8.372 -6.419 1.00 20.32 H new ATOM 0 HB3 ARG A 9 -13.644 -9.425 -5.073 1.00 20.32 H new ATOM 0 HG2 ARG A 9 -13.734 -7.597 -3.530 1.00 32.22 H new ATOM 0 HG3 ARG A 9 -12.957 -6.503 -4.656 1.00 32.22 H new ATOM 0 HD2 ARG A 9 -15.331 -6.011 -4.620 1.00 54.02 H new ATOM 0 HD3 ARG A 9 -14.928 -6.695 -6.182 1.00 54.02 H new ATOM 0 HE ARG A 9 -15.743 -8.814 -4.431 1.00 52.24 H new ATOM 0 HH11 ARG A 9 -17.010 -6.016 -6.169 1.00 54.42 H new ATOM 0 HH12 ARG A 9 -18.629 -6.704 -6.332 1.00 54.42 H new ATOM 0 HH21 ARG A 9 -17.826 -9.692 -4.643 1.00 42.21 H new ATOM 0 HH22 ARG A 9 -19.090 -8.776 -5.471 1.00 42.21 H new ATOM 163 N PRO A 10 -10.176 -9.036 -3.150 1.00 55.11 N ATOM 164 CA PRO A 10 -9.814 -9.464 -1.796 1.00 25.30 C ATOM 165 C PRO A 10 -10.563 -8.685 -0.721 1.00 12.01 C ATOM 166 O PRO A 10 -11.151 -7.639 -0.995 1.00 53.04 O ATOM 167 CB PRO A 10 -8.313 -9.170 -1.721 1.00 71.42 C ATOM 168 CG PRO A 10 -8.091 -8.080 -2.712 1.00 21.12 C ATOM 169 CD PRO A 10 -9.078 -8.320 -3.821 1.00 22.55 C ATOM 0 HA PRO A 10 -10.068 -10.509 -1.618 1.00 25.30 H new ATOM 0 HB2 PRO A 10 -8.020 -8.859 -0.718 1.00 71.42 H new ATOM 0 HB3 PRO A 10 -7.724 -10.054 -1.966 1.00 71.42 H new ATOM 0 HG2 PRO A 10 -8.246 -7.102 -2.257 1.00 21.12 H new ATOM 0 HG3 PRO A 10 -7.068 -8.098 -3.089 1.00 21.12 H new ATOM 0 HD2 PRO A 10 -9.420 -7.385 -4.264 1.00 22.55 H new ATOM 0 HD3 PRO A 10 -8.643 -8.914 -4.625 1.00 22.55 H new ATOM 177 N SER A 11 -10.538 -9.201 0.504 1.00 42.02 N ATOM 178 CA SER A 11 -11.218 -8.555 1.620 1.00 52.41 C ATOM 179 C SER A 11 -10.492 -7.278 2.034 1.00 64.54 C ATOM 180 O SER A 11 -11.083 -6.200 2.077 1.00 13.25 O ATOM 181 CB SER A 11 -11.312 -9.511 2.811 1.00 44.35 C ATOM 182 OG SER A 11 -12.469 -10.323 2.722 1.00 31.55 O ATOM 0 H SER A 11 -10.054 -10.065 0.748 1.00 42.02 H new ATOM 0 HA SER A 11 -12.224 -8.291 1.295 1.00 52.41 H new ATOM 0 HB2 SER A 11 -10.423 -10.141 2.847 1.00 44.35 H new ATOM 0 HB3 SER A 11 -11.335 -8.940 3.739 1.00 44.35 H new ATOM 0 HG SER A 11 -12.505 -10.926 3.493 1.00 31.55 H new ATOM 188 N VAL A 12 -9.204 -7.410 2.337 1.00 40.14 N ATOM 189 CA VAL A 12 -8.395 -6.268 2.746 1.00 64.30 C ATOM 190 C VAL A 12 -6.926 -6.483 2.399 1.00 62.42 C ATOM 191 O VAL A 12 -6.447 -7.612 2.290 1.00 23.32 O ATOM 192 CB VAL A 12 -8.520 -6.005 4.258 1.00 11.13 C ATOM 193 CG1 VAL A 12 -9.874 -5.391 4.583 1.00 25.31 C ATOM 194 CG2 VAL A 12 -8.307 -7.291 5.042 1.00 4.03 C ATOM 0 H VAL A 12 -8.699 -8.296 2.307 1.00 40.14 H new ATOM 0 HA VAL A 12 -8.771 -5.402 2.201 1.00 64.30 H new ATOM 0 HB VAL A 12 -7.746 -5.296 4.551 1.00 11.13 H new ATOM 0 HG11 VAL A 12 -9.944 -5.212 5.656 1.00 25.31 H new ATOM 0 HG12 VAL A 12 -9.983 -4.447 4.050 1.00 25.31 H new ATOM 0 HG13 VAL A 12 -10.666 -6.074 4.276 1.00 25.31 H new ATOM 0 HG21 VAL A 12 -8.399 -7.086 6.109 1.00 4.03 H new ATOM 0 HG22 VAL A 12 -9.057 -8.025 4.747 1.00 4.03 H new ATOM 0 HG23 VAL A 12 -7.312 -7.684 4.832 1.00 4.03 H new ATOM 204 N PRO A 13 -6.192 -5.375 2.221 1.00 64.15 N ATOM 205 CA PRO A 13 -4.765 -5.416 1.884 1.00 74.10 C ATOM 206 C PRO A 13 -3.910 -5.914 3.044 1.00 71.21 C ATOM 207 O PRO A 13 -4.370 -5.980 4.183 1.00 35.22 O ATOM 208 CB PRO A 13 -4.434 -3.956 1.564 1.00 75.21 C ATOM 209 CG PRO A 13 -5.445 -3.164 2.320 1.00 61.33 C ATOM 210 CD PRO A 13 -6.697 -3.997 2.334 1.00 10.23 C ATOM 0 HA PRO A 13 -4.559 -6.104 1.064 1.00 74.10 H new ATOM 0 HB2 PRO A 13 -3.420 -3.703 1.874 1.00 75.21 H new ATOM 0 HB3 PRO A 13 -4.498 -3.761 0.494 1.00 75.21 H new ATOM 0 HG2 PRO A 13 -5.101 -2.959 3.334 1.00 61.33 H new ATOM 0 HG3 PRO A 13 -5.623 -2.200 1.842 1.00 61.33 H new ATOM 0 HD2 PRO A 13 -7.266 -3.852 3.252 1.00 10.23 H new ATOM 0 HD3 PRO A 13 -7.358 -3.742 1.506 1.00 10.23 H new ATOM 218 N ALA A 14 -2.663 -6.263 2.746 1.00 22.31 N ATOM 219 CA ALA A 14 -1.743 -6.753 3.765 1.00 23.00 C ATOM 220 C ALA A 14 -1.414 -5.661 4.778 1.00 64.52 C ATOM 221 O ALA A 14 -1.368 -5.912 5.983 1.00 53.33 O ATOM 222 CB ALA A 14 -0.469 -7.277 3.118 1.00 11.21 C ATOM 0 H ALA A 14 -2.267 -6.216 1.807 1.00 22.31 H new ATOM 0 HA ALA A 14 -2.230 -7.571 4.296 1.00 23.00 H new ATOM 0 HB1 ALA A 14 0.209 -7.640 3.891 1.00 11.21 H new ATOM 0 HB2 ALA A 14 -0.715 -8.093 2.439 1.00 11.21 H new ATOM 0 HB3 ALA A 14 0.013 -6.474 2.560 1.00 11.21 H new ATOM 228 N HIS A 15 -1.184 -4.450 4.281 1.00 3.15 N ATOM 229 CA HIS A 15 -0.858 -3.320 5.144 1.00 53.40 C ATOM 230 C HIS A 15 -0.695 -2.042 4.327 1.00 52.35 C ATOM 231 O HIS A 15 0.057 -2.008 3.353 1.00 64.22 O ATOM 232 CB HIS A 15 0.422 -3.603 5.930 1.00 1.22 C ATOM 233 CG HIS A 15 1.535 -4.146 5.087 1.00 34.25 C ATOM 234 ND1 HIS A 15 1.800 -5.494 4.969 1.00 31.24 N ATOM 235 CD2 HIS A 15 2.451 -3.515 4.317 1.00 4.03 C ATOM 236 CE1 HIS A 15 2.833 -5.669 4.164 1.00 11.55 C ATOM 237 NE2 HIS A 15 3.247 -4.483 3.755 1.00 55.12 N ATOM 0 H HIS A 15 -1.217 -4.226 3.286 1.00 3.15 H new ATOM 0 HA HIS A 15 -1.682 -3.181 5.844 1.00 53.40 H new ATOM 0 HB2 HIS A 15 0.756 -2.682 6.409 1.00 1.22 H new ATOM 0 HB3 HIS A 15 0.200 -4.314 6.726 1.00 1.22 H new ATOM 0 HD2 HIS A 15 2.540 -2.449 4.171 1.00 4.03 H new ATOM 0 HE1 HIS A 15 3.265 -6.619 3.888 1.00 11.55 H new ATOM 0 HE2 HIS A 15 4.031 -4.314 3.124 1.00 55.12 H new ATOM 245 N ARG A 16 -1.406 -0.993 4.729 1.00 44.03 N ATOM 246 CA ARG A 16 -1.341 0.286 4.032 1.00 2.12 C ATOM 247 C ARG A 16 -0.438 1.266 4.777 1.00 75.31 C ATOM 248 O ARG A 16 -0.748 2.453 4.883 1.00 60.51 O ATOM 249 CB ARG A 16 -2.742 0.881 3.882 1.00 73.43 C ATOM 250 CG ARG A 16 -3.459 1.094 5.205 1.00 23.12 C ATOM 251 CD ARG A 16 -4.622 2.063 5.059 1.00 23.23 C ATOM 252 NE ARG A 16 -4.173 3.451 4.999 1.00 41.32 N ATOM 253 CZ ARG A 16 -4.979 4.473 4.732 1.00 43.11 C ATOM 254 NH1 ARG A 16 -6.268 4.263 4.502 1.00 25.14 N ATOM 255 NH2 ARG A 16 -4.496 5.708 4.695 1.00 43.44 N ATOM 0 H ARG A 16 -2.033 -1.004 5.533 1.00 44.03 H new ATOM 0 HA ARG A 16 -0.920 0.111 3.042 1.00 2.12 H new ATOM 0 HB2 ARG A 16 -2.668 1.836 3.361 1.00 73.43 H new ATOM 0 HB3 ARG A 16 -3.342 0.221 3.255 1.00 73.43 H new ATOM 0 HG2 ARG A 16 -3.825 0.138 5.580 1.00 23.12 H new ATOM 0 HG3 ARG A 16 -2.755 1.477 5.944 1.00 23.12 H new ATOM 0 HD2 ARG A 16 -5.182 1.824 4.155 1.00 23.23 H new ATOM 0 HD3 ARG A 16 -5.305 1.939 5.899 1.00 23.23 H new ATOM 0 HE ARG A 16 -3.187 3.647 5.171 1.00 41.32 H new ATOM 0 HH11 ARG A 16 -6.643 3.315 4.530 1.00 25.14 H new ATOM 0 HH12 ARG A 16 -6.884 5.050 4.297 1.00 25.14 H new ATOM 0 HH21 ARG A 16 -3.505 5.874 4.872 1.00 43.44 H new ATOM 0 HH22 ARG A 16 -5.115 6.492 4.490 1.00 43.44 H new ATOM 269 N ARG A 17 0.678 0.760 5.291 1.00 13.03 N ATOM 270 CA ARG A 17 1.624 1.590 6.028 1.00 71.44 C ATOM 271 C ARG A 17 2.962 0.874 6.192 1.00 75.04 C ATOM 272 O ARG A 17 3.192 -0.178 5.594 1.00 4.53 O ATOM 273 CB ARG A 17 1.056 1.952 7.401 1.00 53.41 C ATOM 274 CG ARG A 17 0.979 3.449 7.652 1.00 3.52 C ATOM 275 CD ARG A 17 -0.409 3.994 7.354 1.00 2.21 C ATOM 276 NE ARG A 17 -0.712 5.182 8.147 1.00 15.33 N ATOM 277 CZ ARG A 17 -1.892 5.793 8.135 1.00 73.53 C ATOM 278 NH1 ARG A 17 -2.874 5.329 7.374 1.00 32.41 N ATOM 279 NH2 ARG A 17 -2.092 6.869 8.884 1.00 21.05 N ATOM 0 H ARG A 17 0.949 -0.220 5.211 1.00 13.03 H new ATOM 0 HA ARG A 17 1.788 2.504 5.458 1.00 71.44 H new ATOM 0 HB2 ARG A 17 0.058 1.524 7.496 1.00 53.41 H new ATOM 0 HB3 ARG A 17 1.674 1.494 8.173 1.00 53.41 H new ATOM 0 HG2 ARG A 17 1.238 3.659 8.690 1.00 3.52 H new ATOM 0 HG3 ARG A 17 1.713 3.961 7.030 1.00 3.52 H new ATOM 0 HD2 ARG A 17 -0.483 4.237 6.294 1.00 2.21 H new ATOM 0 HD3 ARG A 17 -1.152 3.223 7.557 1.00 2.21 H new ATOM 0 HE ARG A 17 0.022 5.564 8.743 1.00 15.33 H new ATOM 0 HH11 ARG A 17 -2.724 4.502 6.796 1.00 32.41 H new ATOM 0 HH12 ARG A 17 -3.779 5.799 7.366 1.00 32.41 H new ATOM 0 HH21 ARG A 17 -1.339 7.229 9.471 1.00 21.05 H new ATOM 0 HH22 ARG A 17 -2.998 7.337 8.873 1.00 21.05 H new ATOM 293 N VAL A 18 3.840 1.452 7.005 1.00 62.42 N ATOM 294 CA VAL A 18 5.155 0.869 7.248 1.00 15.31 C ATOM 295 C VAL A 18 5.293 0.409 8.695 1.00 55.30 C ATOM 296 O VAL A 18 6.085 -0.482 9.001 1.00 52.03 O ATOM 297 CB VAL A 18 6.280 1.871 6.930 1.00 40.51 C ATOM 298 CG1 VAL A 18 6.249 3.037 7.907 1.00 40.25 C ATOM 299 CG2 VAL A 18 7.634 1.178 6.957 1.00 13.14 C ATOM 0 H VAL A 18 3.665 2.323 7.506 1.00 62.42 H new ATOM 0 HA VAL A 18 5.247 0.008 6.586 1.00 15.31 H new ATOM 0 HB VAL A 18 6.119 2.265 5.926 1.00 40.51 H new ATOM 0 HG11 VAL A 18 7.051 3.735 7.667 1.00 40.25 H new ATOM 0 HG12 VAL A 18 5.289 3.548 7.833 1.00 40.25 H new ATOM 0 HG13 VAL A 18 6.384 2.665 8.922 1.00 40.25 H new ATOM 0 HG21 VAL A 18 8.417 1.901 6.730 1.00 13.14 H new ATOM 0 HG22 VAL A 18 7.806 0.755 7.947 1.00 13.14 H new ATOM 0 HG23 VAL A 18 7.650 0.381 6.214 1.00 13.14 H new ATOM 309 N ARG A 19 4.516 1.023 9.582 1.00 72.12 N ATOM 310 CA ARG A 19 4.552 0.677 10.998 1.00 73.24 C ATOM 311 C ARG A 19 3.234 0.046 11.437 1.00 73.34 C ATOM 312 O ARG A 19 2.798 0.224 12.574 1.00 40.15 O ATOM 313 CB ARG A 19 4.840 1.920 11.841 1.00 22.01 C ATOM 314 CG ARG A 19 6.312 2.297 11.887 1.00 20.43 C ATOM 315 CD ARG A 19 6.584 3.352 12.948 1.00 21.31 C ATOM 316 NE ARG A 19 6.021 4.650 12.586 1.00 64.21 N ATOM 317 CZ ARG A 19 6.391 5.794 13.151 1.00 54.15 C ATOM 318 NH1 ARG A 19 7.318 5.801 14.098 1.00 32.22 N ATOM 319 NH2 ARG A 19 5.832 6.935 12.767 1.00 43.11 N ATOM 0 H ARG A 19 3.854 1.762 9.345 1.00 72.12 H new ATOM 0 HA ARG A 19 5.351 -0.049 11.149 1.00 73.24 H new ATOM 0 HB2 ARG A 19 4.271 2.759 11.441 1.00 22.01 H new ATOM 0 HB3 ARG A 19 4.485 1.749 12.857 1.00 22.01 H new ATOM 0 HG2 ARG A 19 6.910 1.409 12.093 1.00 20.43 H new ATOM 0 HG3 ARG A 19 6.623 2.671 10.912 1.00 20.43 H new ATOM 0 HD2 ARG A 19 6.163 3.027 13.899 1.00 21.31 H new ATOM 0 HD3 ARG A 19 7.660 3.451 13.093 1.00 21.31 H new ATOM 0 HE ARG A 19 5.305 4.680 11.860 1.00 64.21 H new ATOM 0 HH11 ARG A 19 7.750 4.926 14.395 1.00 32.22 H new ATOM 0 HH12 ARG A 19 7.600 6.681 14.530 1.00 32.22 H new ATOM 0 HH21 ARG A 19 5.118 6.933 12.038 1.00 43.11 H new ATOM 0 HH22 ARG A 19 6.116 7.813 13.201 1.00 43.11 H new ATOM 333 N GLU A 20 2.604 -0.692 10.527 1.00 44.41 N ATOM 334 CA GLU A 20 1.336 -1.347 10.821 1.00 74.42 C ATOM 335 C GLU A 20 1.509 -2.862 10.891 1.00 44.14 C ATOM 336 O GLU A 20 2.508 -3.405 10.418 1.00 31.34 O ATOM 337 CB GLU A 20 0.294 -0.991 9.758 1.00 33.13 C ATOM 338 CG GLU A 20 -0.471 0.286 10.061 1.00 53.45 C ATOM 339 CD GLU A 20 -1.148 0.254 11.417 1.00 4.44 C ATOM 340 OE1 GLU A 20 -2.256 -0.312 11.514 1.00 73.54 O ATOM 341 OE2 GLU A 20 -0.569 0.796 12.382 1.00 21.23 O ATOM 0 H GLU A 20 2.952 -0.850 9.581 1.00 44.41 H new ATOM 0 HA GLU A 20 0.990 -0.993 11.792 1.00 74.42 H new ATOM 0 HB2 GLU A 20 0.792 -0.887 8.794 1.00 33.13 H new ATOM 0 HB3 GLU A 20 -0.413 -1.815 9.664 1.00 33.13 H new ATOM 0 HG2 GLU A 20 0.214 1.133 10.021 1.00 53.45 H new ATOM 0 HG3 GLU A 20 -1.222 0.447 9.288 1.00 53.45 H new ATOM 348 N SER A 21 0.530 -3.537 11.484 1.00 61.23 N ATOM 349 CA SER A 21 0.576 -4.988 11.620 1.00 71.40 C ATOM 350 C SER A 21 -0.817 -5.554 11.882 1.00 2.51 C ATOM 351 O SER A 21 -1.126 -6.028 12.975 1.00 35.21 O ATOM 352 CB SER A 21 1.522 -5.386 12.755 1.00 52.41 C ATOM 353 OG SER A 21 1.125 -4.795 13.980 1.00 14.12 O ATOM 0 H SER A 21 -0.305 -3.103 11.878 1.00 61.23 H new ATOM 0 HA SER A 21 0.948 -5.404 10.684 1.00 71.40 H new ATOM 0 HB2 SER A 21 1.535 -6.471 12.858 1.00 52.41 H new ATOM 0 HB3 SER A 21 2.538 -5.077 12.511 1.00 52.41 H new ATOM 0 HG SER A 21 0.179 -4.991 14.146 1.00 14.12 H new ATOM 359 N PRO A 22 -1.678 -5.502 10.855 1.00 12.13 N ATOM 360 CA PRO A 22 -3.052 -6.004 10.949 1.00 72.33 C ATOM 361 C PRO A 22 -3.108 -7.525 11.047 1.00 50.04 C ATOM 362 O PRO A 22 -3.576 -8.200 10.128 1.00 2.23 O ATOM 363 CB PRO A 22 -3.693 -5.529 9.643 1.00 53.34 C ATOM 364 CG PRO A 22 -2.555 -5.380 8.694 1.00 65.44 C ATOM 365 CD PRO A 22 -1.377 -4.950 9.524 1.00 51.32 C ATOM 0 HA PRO A 22 -3.558 -5.643 11.844 1.00 72.33 H new ATOM 0 HB2 PRO A 22 -4.423 -6.250 9.275 1.00 53.34 H new ATOM 0 HB3 PRO A 22 -4.219 -4.585 9.781 1.00 53.34 H new ATOM 0 HG2 PRO A 22 -2.349 -6.320 8.181 1.00 65.44 H new ATOM 0 HG3 PRO A 22 -2.782 -4.641 7.926 1.00 65.44 H new ATOM 0 HD2 PRO A 22 -0.441 -5.344 9.128 1.00 51.32 H new ATOM 0 HD3 PRO A 22 -1.280 -3.865 9.552 1.00 51.32 H new ATOM 373 N LEU A 23 -2.629 -8.059 12.165 1.00 60.14 N ATOM 374 CA LEU A 23 -2.625 -9.501 12.383 1.00 61.51 C ATOM 375 C LEU A 23 -3.733 -9.909 13.349 1.00 60.24 C ATOM 376 O LEU A 23 -4.648 -10.647 12.983 1.00 22.44 O ATOM 377 CB LEU A 23 -1.268 -9.951 12.927 1.00 43.01 C ATOM 378 CG LEU A 23 -0.151 -10.113 11.895 1.00 51.32 C ATOM 379 CD1 LEU A 23 -0.554 -11.117 10.826 1.00 44.32 C ATOM 380 CD2 LEU A 23 0.192 -8.770 11.266 1.00 64.21 C ATOM 0 H LEU A 23 -2.238 -7.515 12.934 1.00 60.14 H new ATOM 0 HA LEU A 23 -2.805 -9.989 11.425 1.00 61.51 H new ATOM 0 HB2 LEU A 23 -0.942 -9.229 13.676 1.00 43.01 H new ATOM 0 HB3 LEU A 23 -1.402 -10.903 13.440 1.00 43.01 H new ATOM 0 HG LEU A 23 0.736 -10.491 12.403 1.00 51.32 H new ATOM 0 HD11 LEU A 23 0.253 -11.219 10.100 1.00 44.32 H new ATOM 0 HD12 LEU A 23 -0.750 -12.084 11.290 1.00 44.32 H new ATOM 0 HD13 LEU A 23 -1.455 -10.768 10.320 1.00 44.32 H new ATOM 0 HD21 LEU A 23 0.989 -8.904 10.534 1.00 64.21 H new ATOM 0 HD22 LEU A 23 -0.690 -8.364 10.772 1.00 64.21 H new ATOM 0 HD23 LEU A 23 0.524 -8.079 12.041 1.00 64.21 H new ATOM 392 N SER A 24 -3.645 -9.422 14.582 1.00 0.40 N ATOM 393 CA SER A 24 -4.639 -9.736 15.601 1.00 32.52 C ATOM 394 C SER A 24 -5.698 -8.641 15.684 1.00 5.35 C ATOM 395 O SER A 24 -6.208 -8.336 16.762 1.00 21.04 O ATOM 396 CB SER A 24 -3.966 -9.915 16.963 1.00 25.21 C ATOM 397 OG SER A 24 -2.812 -10.731 16.858 1.00 4.01 O ATOM 0 H SER A 24 -2.895 -8.808 14.900 1.00 0.40 H new ATOM 0 HA SER A 24 -5.128 -10.669 15.320 1.00 32.52 H new ATOM 0 HB2 SER A 24 -3.691 -8.941 17.367 1.00 25.21 H new ATOM 0 HB3 SER A 24 -4.670 -10.364 17.664 1.00 25.21 H new ATOM 0 HG SER A 24 -2.399 -10.829 17.741 1.00 4.01 H new ATOM 403 N SER A 25 -6.022 -8.052 14.538 1.00 50.31 N ATOM 404 CA SER A 25 -7.017 -6.987 14.480 1.00 5.12 C ATOM 405 C SER A 25 -8.429 -7.563 14.470 1.00 13.14 C ATOM 406 O SER A 25 -9.302 -7.108 15.210 1.00 30.32 O ATOM 407 CB SER A 25 -6.797 -6.122 13.237 1.00 34.32 C ATOM 408 OG SER A 25 -7.595 -4.952 13.283 1.00 3.31 O ATOM 0 H SER A 25 -5.610 -8.294 13.637 1.00 50.31 H new ATOM 0 HA SER A 25 -6.903 -6.367 15.370 1.00 5.12 H new ATOM 0 HB2 SER A 25 -5.745 -5.846 13.164 1.00 34.32 H new ATOM 0 HB3 SER A 25 -7.039 -6.696 12.343 1.00 34.32 H new ATOM 0 HG SER A 25 -7.435 -4.415 12.479 1.00 3.31 H new ATOM 414 N ASP A 26 -8.646 -8.566 13.627 1.00 53.00 N ATOM 415 CA ASP A 26 -9.952 -9.206 13.520 1.00 32.21 C ATOM 416 C ASP A 26 -10.159 -10.210 14.650 1.00 15.32 C ATOM 417 O ASP A 26 -11.291 -10.490 15.045 1.00 1.42 O ATOM 418 CB ASP A 26 -10.092 -9.906 12.168 1.00 65.54 C ATOM 419 CG ASP A 26 -10.337 -8.931 11.033 1.00 31.12 C ATOM 420 OD1 ASP A 26 -11.501 -8.518 10.847 1.00 71.44 O ATOM 421 OD2 ASP A 26 -9.365 -8.580 10.333 1.00 51.25 O ATOM 0 H ASP A 26 -7.934 -8.954 13.008 1.00 53.00 H new ATOM 0 HA ASP A 26 -10.716 -8.432 13.600 1.00 32.21 H new ATOM 0 HB2 ASP A 26 -9.187 -10.478 11.963 1.00 65.54 H new ATOM 0 HB3 ASP A 26 -10.915 -10.619 12.215 1.00 65.54 H new ATOM 426 N ALA A 27 -9.059 -10.749 15.165 1.00 13.44 N ATOM 427 CA ALA A 27 -9.120 -11.720 16.250 1.00 34.14 C ATOM 428 C ALA A 27 -9.811 -11.132 17.476 1.00 2.41 C ATOM 429 O ALA A 27 -10.308 -11.864 18.331 1.00 31.55 O ATOM 430 CB ALA A 27 -7.722 -12.199 16.609 1.00 24.12 C ATOM 0 H ALA A 27 -8.115 -10.529 14.848 1.00 13.44 H new ATOM 0 HA ALA A 27 -9.708 -12.572 15.908 1.00 34.14 H new ATOM 0 HB1 ALA A 27 -7.783 -12.924 17.421 1.00 24.12 H new ATOM 0 HB2 ALA A 27 -7.263 -12.667 15.738 1.00 24.12 H new ATOM 0 HB3 ALA A 27 -7.117 -11.350 16.926 1.00 24.12 H new ATOM 436 N ILE A 28 -9.837 -9.805 17.555 1.00 62.41 N ATOM 437 CA ILE A 28 -10.467 -9.120 18.676 1.00 2.42 C ATOM 438 C ILE A 28 -11.969 -9.381 18.707 1.00 23.42 C ATOM 439 O ILE A 28 -12.600 -9.314 19.762 1.00 21.11 O ATOM 440 CB ILE A 28 -10.223 -7.600 18.616 1.00 70.14 C ATOM 441 CG1 ILE A 28 -8.724 -7.299 18.680 1.00 73.03 C ATOM 442 CG2 ILE A 28 -10.958 -6.900 19.749 1.00 74.14 C ATOM 443 CD1 ILE A 28 -8.382 -5.862 18.356 1.00 53.43 C ATOM 0 H ILE A 28 -9.429 -9.184 16.856 1.00 62.41 H new ATOM 0 HA ILE A 28 -10.013 -9.518 19.584 1.00 2.42 H new ATOM 0 HB ILE A 28 -10.610 -7.222 17.670 1.00 70.14 H new ATOM 0 HG12 ILE A 28 -8.357 -7.535 19.679 1.00 73.03 H new ATOM 0 HG13 ILE A 28 -8.200 -7.954 17.984 1.00 73.03 H new ATOM 0 HG21 ILE A 28 -10.776 -5.827 19.693 1.00 74.14 H new ATOM 0 HG22 ILE A 28 -12.028 -7.091 19.662 1.00 74.14 H new ATOM 0 HG23 ILE A 28 -10.598 -7.280 20.705 1.00 74.14 H new ATOM 0 HD11 ILE A 28 -7.303 -5.721 18.421 1.00 53.43 H new ATOM 0 HD12 ILE A 28 -8.719 -5.627 17.346 1.00 53.43 H new ATOM 0 HD13 ILE A 28 -8.878 -5.201 19.067 1.00 53.43 H new ATOM 455 N PHE A 29 -12.535 -9.682 17.543 1.00 15.04 N ATOM 456 CA PHE A 29 -13.964 -9.955 17.437 1.00 61.34 C ATOM 457 C PHE A 29 -14.240 -11.453 17.530 1.00 65.23 C ATOM 458 O PHE A 29 -15.324 -11.873 17.935 1.00 43.02 O ATOM 459 CB PHE A 29 -14.513 -9.405 16.119 1.00 61.24 C ATOM 460 CG PHE A 29 -16.007 -9.504 16.004 1.00 52.30 C ATOM 461 CD1 PHE A 29 -16.810 -8.409 16.282 1.00 73.31 C ATOM 462 CD2 PHE A 29 -16.609 -10.691 15.619 1.00 41.11 C ATOM 463 CE1 PHE A 29 -18.186 -8.496 16.177 1.00 22.40 C ATOM 464 CE2 PHE A 29 -17.984 -10.784 15.512 1.00 43.21 C ATOM 465 CZ PHE A 29 -18.773 -9.686 15.793 1.00 52.35 C ATOM 0 H PHE A 29 -12.027 -9.743 16.661 1.00 15.04 H new ATOM 0 HA PHE A 29 -14.466 -9.459 18.267 1.00 61.34 H new ATOM 0 HB2 PHE A 29 -14.217 -8.361 16.019 1.00 61.24 H new ATOM 0 HB3 PHE A 29 -14.056 -9.946 15.290 1.00 61.24 H new ATOM 0 HD1 PHE A 29 -16.356 -7.477 16.584 1.00 73.31 H new ATOM 0 HD2 PHE A 29 -15.997 -11.553 15.400 1.00 41.11 H new ATOM 0 HE1 PHE A 29 -18.801 -7.635 16.395 1.00 22.40 H new ATOM 0 HE2 PHE A 29 -18.441 -11.715 15.209 1.00 43.21 H new ATOM 0 HZ PHE A 29 -19.848 -9.758 15.713 1.00 52.35 H new ATOM 475 N LYS A 30 -13.250 -12.255 17.151 1.00 32.21 N ATOM 476 CA LYS A 30 -13.383 -13.707 17.191 1.00 12.35 C ATOM 477 C LYS A 30 -13.059 -14.244 18.582 1.00 72.23 C ATOM 478 O LYS A 30 -13.502 -15.330 18.955 1.00 24.20 O ATOM 479 CB LYS A 30 -12.461 -14.353 16.155 1.00 2.04 C ATOM 480 CG LYS A 30 -11.072 -14.662 16.687 1.00 61.44 C ATOM 481 CD LYS A 30 -10.136 -15.108 15.575 1.00 12.42 C ATOM 482 CE LYS A 30 -8.772 -15.503 16.120 1.00 72.01 C ATOM 483 NZ LYS A 30 -8.741 -16.926 16.558 1.00 70.04 N ATOM 0 H LYS A 30 -12.347 -11.924 16.813 1.00 32.21 H new ATOM 0 HA LYS A 30 -14.417 -13.959 16.955 1.00 12.35 H new ATOM 0 HB2 LYS A 30 -12.918 -15.276 15.799 1.00 2.04 H new ATOM 0 HB3 LYS A 30 -12.372 -13.689 15.295 1.00 2.04 H new ATOM 0 HG2 LYS A 30 -10.663 -13.777 17.175 1.00 61.44 H new ATOM 0 HG3 LYS A 30 -11.137 -15.443 17.445 1.00 61.44 H new ATOM 0 HD2 LYS A 30 -10.576 -15.953 15.045 1.00 12.42 H new ATOM 0 HD3 LYS A 30 -10.020 -14.302 14.850 1.00 12.42 H new ATOM 0 HE2 LYS A 30 -8.014 -15.342 15.353 1.00 72.01 H new ATOM 0 HE3 LYS A 30 -8.516 -14.858 16.961 1.00 72.01 H new ATOM 0 HZ1 LYS A 30 -7.795 -17.156 16.923 1.00 70.04 H new ATOM 0 HZ2 LYS A 30 -9.447 -17.074 17.308 1.00 70.04 H new ATOM 0 HZ3 LYS A 30 -8.960 -17.543 15.750 1.00 70.04 H new ATOM 497 N GLN A 31 -12.286 -13.476 19.343 1.00 73.21 N ATOM 498 CA GLN A 31 -11.905 -13.876 20.692 1.00 23.31 C ATOM 499 C GLN A 31 -13.090 -13.773 21.646 1.00 0.23 C ATOM 500 O GLN A 31 -13.171 -14.505 22.632 1.00 33.05 O ATOM 501 CB GLN A 31 -10.751 -13.008 21.197 1.00 21.21 C ATOM 502 CG GLN A 31 -9.381 -13.510 20.771 1.00 4.22 C ATOM 503 CD GLN A 31 -9.114 -14.933 21.222 1.00 40.44 C ATOM 504 OE1 GLN A 31 -9.676 -15.398 22.213 1.00 14.33 O ATOM 505 NE2 GLN A 31 -8.252 -15.633 20.493 1.00 12.33 N ATOM 0 H GLN A 31 -11.912 -12.574 19.048 1.00 73.21 H new ATOM 0 HA GLN A 31 -11.580 -14.916 20.657 1.00 23.31 H new ATOM 0 HB2 GLN A 31 -10.886 -11.990 20.831 1.00 21.21 H new ATOM 0 HB3 GLN A 31 -10.790 -12.963 22.285 1.00 21.21 H new ATOM 0 HG2 GLN A 31 -9.300 -13.456 19.685 1.00 4.22 H new ATOM 0 HG3 GLN A 31 -8.614 -12.853 21.181 1.00 4.22 H new ATOM 0 HE21 GLN A 31 -7.809 -15.207 19.679 1.00 12.33 H new ATOM 0 HE22 GLN A 31 -8.033 -16.596 20.747 1.00 12.33 H new ATOM 514 N SER A 32 -14.007 -12.859 21.346 1.00 1.53 N ATOM 515 CA SER A 32 -15.186 -12.656 22.180 1.00 71.31 C ATOM 516 C SER A 32 -16.164 -13.817 22.028 1.00 74.01 C ATOM 517 O SER A 32 -16.728 -14.302 23.010 1.00 64.23 O ATOM 518 CB SER A 32 -15.877 -11.341 21.813 1.00 25.21 C ATOM 519 OG SER A 32 -17.084 -11.180 22.537 1.00 1.22 O ATOM 0 H SER A 32 -13.956 -12.247 20.531 1.00 1.53 H new ATOM 0 HA SER A 32 -14.862 -12.609 23.220 1.00 71.31 H new ATOM 0 HB2 SER A 32 -15.210 -10.505 22.022 1.00 25.21 H new ATOM 0 HB3 SER A 32 -16.086 -11.322 20.743 1.00 25.21 H new ATOM 0 HG SER A 32 -17.505 -10.332 22.286 1.00 1.22 H new ATOM 525 N HIS A 33 -16.362 -14.258 20.789 1.00 0.05 N ATOM 526 CA HIS A 33 -17.272 -15.362 20.507 1.00 22.52 C ATOM 527 C HIS A 33 -16.729 -16.671 21.073 1.00 33.41 C ATOM 528 O HIS A 33 -17.470 -17.457 21.664 1.00 34.44 O ATOM 529 CB HIS A 33 -17.492 -15.497 19.000 1.00 31.22 C ATOM 530 CG HIS A 33 -18.514 -14.547 18.457 1.00 50.41 C ATOM 531 ND1 HIS A 33 -18.453 -13.183 18.653 1.00 30.12 N ATOM 532 CD2 HIS A 33 -19.626 -14.769 17.718 1.00 33.54 C ATOM 533 CE1 HIS A 33 -19.484 -12.609 18.060 1.00 14.45 C ATOM 534 NE2 HIS A 33 -20.212 -13.549 17.485 1.00 24.44 N ATOM 0 H HIS A 33 -15.904 -13.868 19.965 1.00 0.05 H new ATOM 0 HA HIS A 33 -18.226 -15.146 20.988 1.00 22.52 H new ATOM 0 HB2 HIS A 33 -16.545 -15.331 18.487 1.00 31.22 H new ATOM 0 HB3 HIS A 33 -17.802 -16.518 18.776 1.00 31.22 H new ATOM 0 HD2 HIS A 33 -19.986 -15.728 17.375 1.00 33.54 H new ATOM 0 HE1 HIS A 33 -19.696 -11.550 18.047 1.00 14.45 H new ATOM 0 HE2 HIS A 33 -21.069 -13.394 16.955 1.00 24.44 H new TER 542 HIS A 33