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 Set 1.1: A 32 SER OG : rot -82:sc= 0.674 USER MOD Set 1.2: A 33 HIS : no HD1:sc= -0.0274 X(o=0.65,f=0.67) USER MOD Single : A 1 ASN : amide:sc= -0.172 X(o=-0.17,f=-0.1) USER MOD Single : A 1 ASN N :NH3+ -173:sc= -1.69 (180deg=-1.96) 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 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.177 K(o=-0.18,f=-1.9) USER MOD Single : A 21 SER OG : rot 55:sc= 0.18 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= -0.19 X(o=-0.19,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.203 1.765 1.051 1.00 75.44 N ATOM 2 CA ASN A 1 -2.866 0.584 0.508 1.00 54.31 C ATOM 3 C ASN A 1 -1.899 -0.246 -0.330 1.00 21.10 C ATOM 4 O ASN A 1 -1.880 -0.147 -1.557 1.00 12.21 O ATOM 5 CB ASN A 1 -4.071 0.995 -0.341 1.00 41.53 C ATOM 6 CG ASN A 1 -4.914 2.062 0.330 1.00 54.11 C ATOM 7 OD1 ASN A 1 -4.852 3.237 -0.032 1.00 2.35 O ATOM 8 ND2 ASN A 1 -5.709 1.656 1.313 1.00 31.21 N ATOM 0 H1 ASN A 1 -2.844 2.250 1.712 1.00 75.44 H new ATOM 0 H2 ASN A 1 -1.339 1.478 1.554 1.00 75.44 H new ATOM 0 H3 ASN A 1 -1.953 2.410 0.275 1.00 75.44 H new ATOM 0 HA ASN A 1 -3.210 -0.025 1.344 1.00 54.31 H new ATOM 0 HB2 ASN A 1 -3.723 1.364 -1.306 1.00 41.53 H new ATOM 0 HB3 ASN A 1 -4.689 0.119 -0.539 1.00 41.53 H new ATOM 0 HD21 ASN A 1 -6.301 2.328 1.801 1.00 31.21 H new ATOM 0 HD22 ASN A 1 -5.728 0.672 1.580 1.00 31.21 H new ATOM 15 N VAL A 2 -1.096 -1.066 0.341 1.00 14.05 N ATOM 16 CA VAL A 2 -0.127 -1.915 -0.340 1.00 73.45 C ATOM 17 C VAL A 2 -0.797 -3.154 -0.924 1.00 71.31 C ATOM 18 O VAL A 2 -1.436 -3.924 -0.206 1.00 1.30 O ATOM 19 CB VAL A 2 1.001 -2.355 0.611 1.00 21.42 C ATOM 20 CG1 VAL A 2 2.081 -3.108 -0.152 1.00 54.41 C ATOM 21 CG2 VAL A 2 1.588 -1.152 1.334 1.00 74.13 C ATOM 0 H VAL A 2 -1.098 -1.160 1.357 1.00 14.05 H new ATOM 0 HA VAL A 2 0.301 -1.321 -1.148 1.00 73.45 H new ATOM 0 HB VAL A 2 0.580 -3.029 1.357 1.00 21.42 H new ATOM 0 HG11 VAL A 2 2.869 -3.411 0.537 1.00 54.41 H new ATOM 0 HG12 VAL A 2 1.647 -3.993 -0.618 1.00 54.41 H new ATOM 0 HG13 VAL A 2 2.501 -2.461 -0.922 1.00 54.41 H new ATOM 0 HG21 VAL A 2 2.384 -1.482 2.002 1.00 74.13 H new ATOM 0 HG22 VAL A 2 1.994 -0.451 0.604 1.00 74.13 H new ATOM 0 HG23 VAL A 2 0.808 -0.660 1.915 1.00 74.13 H new ATOM 31 N ASP A 3 -0.646 -3.341 -2.231 1.00 33.44 N ATOM 32 CA ASP A 3 -1.235 -4.489 -2.912 1.00 13.53 C ATOM 33 C ASP A 3 -0.470 -5.767 -2.584 1.00 42.24 C ATOM 34 O ASP A 3 0.757 -5.810 -2.679 1.00 51.15 O ATOM 35 CB ASP A 3 -1.248 -4.260 -4.424 1.00 4.31 C ATOM 36 CG ASP A 3 -2.173 -5.219 -5.147 1.00 44.30 C ATOM 37 OD1 ASP A 3 -2.926 -5.945 -4.465 1.00 23.10 O ATOM 38 OD2 ASP A 3 -2.144 -5.242 -6.395 1.00 72.21 O ATOM 0 H ASP A 3 -0.121 -2.713 -2.840 1.00 33.44 H new ATOM 0 HA ASP A 3 -2.261 -4.602 -2.561 1.00 13.53 H new ATOM 0 HB2 ASP A 3 -1.558 -3.236 -4.631 1.00 4.31 H new ATOM 0 HB3 ASP A 3 -0.236 -4.372 -4.814 1.00 4.31 H new ATOM 43 N VAL A 4 -1.202 -6.806 -2.197 1.00 70.52 N ATOM 44 CA VAL A 4 -0.592 -8.086 -1.856 1.00 34.14 C ATOM 45 C VAL A 4 -1.010 -9.174 -2.839 1.00 12.23 C ATOM 46 O VAL A 4 -1.007 -10.359 -2.507 1.00 22.31 O ATOM 47 CB VAL A 4 -0.972 -8.526 -0.429 1.00 10.40 C ATOM 48 CG1 VAL A 4 -0.414 -7.550 0.597 1.00 74.45 C ATOM 49 CG2 VAL A 4 -2.482 -8.648 -0.294 1.00 33.41 C ATOM 0 H VAL A 4 -2.218 -6.787 -2.112 1.00 70.52 H new ATOM 0 HA VAL A 4 0.488 -7.946 -1.911 1.00 34.14 H new ATOM 0 HB VAL A 4 -0.533 -9.506 -0.240 1.00 10.40 H new ATOM 0 HG11 VAL A 4 -0.692 -7.877 1.599 1.00 74.45 H new ATOM 0 HG12 VAL A 4 0.672 -7.517 0.515 1.00 74.45 H new ATOM 0 HG13 VAL A 4 -0.822 -6.556 0.413 1.00 74.45 H new ATOM 0 HG21 VAL A 4 -2.733 -8.960 0.720 1.00 33.41 H new ATOM 0 HG22 VAL A 4 -2.945 -7.683 -0.502 1.00 33.41 H new ATOM 0 HG23 VAL A 4 -2.852 -9.389 -1.003 1.00 33.41 H new ATOM 59 N ARG A 5 -1.369 -8.762 -4.050 1.00 73.34 N ATOM 60 CA ARG A 5 -1.791 -9.702 -5.083 1.00 4.25 C ATOM 61 C ARG A 5 -2.973 -10.540 -4.605 1.00 51.31 C ATOM 62 O ARG A 5 -2.995 -11.758 -4.781 1.00 70.12 O ATOM 63 CB ARG A 5 -0.629 -10.617 -5.474 1.00 42.45 C ATOM 64 CG ARG A 5 -0.850 -11.355 -6.784 1.00 72.04 C ATOM 65 CD ARG A 5 0.216 -12.415 -7.014 1.00 2.43 C ATOM 66 NE ARG A 5 1.565 -11.866 -6.903 1.00 23.43 N ATOM 67 CZ ARG A 5 2.661 -12.616 -6.846 1.00 14.32 C ATOM 68 NH1 ARG A 5 2.567 -13.937 -6.890 1.00 34.54 N ATOM 69 NH2 ARG A 5 3.853 -12.043 -6.745 1.00 43.13 N ATOM 0 H ARG A 5 -1.376 -7.784 -4.341 1.00 73.34 H new ATOM 0 HA ARG A 5 -2.103 -9.129 -5.956 1.00 4.25 H new ATOM 0 HB2 ARG A 5 0.281 -10.022 -5.551 1.00 42.45 H new ATOM 0 HB3 ARG A 5 -0.468 -11.345 -4.679 1.00 42.45 H new ATOM 0 HG2 ARG A 5 -1.834 -11.823 -6.777 1.00 72.04 H new ATOM 0 HG3 ARG A 5 -0.841 -10.643 -7.610 1.00 72.04 H new ATOM 0 HD2 ARG A 5 0.091 -13.219 -6.289 1.00 2.43 H new ATOM 0 HD3 ARG A 5 0.083 -12.854 -8.003 1.00 2.43 H new ATOM 0 HE ARG A 5 1.672 -10.852 -6.867 1.00 23.43 H new ATOM 0 HH11 ARG A 5 1.652 -14.381 -6.968 1.00 34.54 H new ATOM 0 HH12 ARG A 5 3.410 -14.510 -6.846 1.00 34.54 H new ATOM 0 HH21 ARG A 5 3.929 -11.026 -6.711 1.00 43.13 H new ATOM 0 HH22 ARG A 5 4.694 -12.619 -6.701 1.00 43.13 H new ATOM 83 N TYR A 6 -3.954 -9.879 -4.000 1.00 43.32 N ATOM 84 CA TYR A 6 -5.138 -10.563 -3.495 1.00 11.44 C ATOM 85 C TYR A 6 -5.855 -11.311 -4.615 1.00 1.45 C ATOM 86 O TYR A 6 -5.403 -11.320 -5.760 1.00 73.22 O ATOM 87 CB TYR A 6 -6.092 -9.560 -2.843 1.00 75.24 C ATOM 88 CG TYR A 6 -6.398 -8.362 -3.713 1.00 73.15 C ATOM 89 CD1 TYR A 6 -5.713 -7.165 -3.547 1.00 2.13 C ATOM 90 CD2 TYR A 6 -7.373 -8.427 -4.701 1.00 40.44 C ATOM 91 CE1 TYR A 6 -5.989 -6.067 -4.339 1.00 32.32 C ATOM 92 CE2 TYR A 6 -7.655 -7.335 -5.499 1.00 41.40 C ATOM 93 CZ TYR A 6 -6.961 -6.157 -5.314 1.00 23.22 C ATOM 94 OH TYR A 6 -7.240 -5.067 -6.105 1.00 44.34 O ATOM 0 H TYR A 6 -3.952 -8.870 -3.848 1.00 43.32 H new ATOM 0 HA TYR A 6 -4.817 -11.288 -2.747 1.00 11.44 H new ATOM 0 HB2 TYR A 6 -7.025 -10.067 -2.596 1.00 75.24 H new ATOM 0 HB3 TYR A 6 -5.658 -9.216 -1.904 1.00 75.24 H new ATOM 0 HD1 TYR A 6 -4.951 -7.091 -2.785 1.00 2.13 H new ATOM 0 HD2 TYR A 6 -7.920 -9.347 -4.848 1.00 40.44 H new ATOM 0 HE1 TYR A 6 -5.447 -5.144 -4.196 1.00 32.32 H new ATOM 0 HE2 TYR A 6 -8.415 -7.403 -6.264 1.00 41.40 H new ATOM 0 HH TYR A 6 -7.948 -5.298 -6.742 1.00 44.34 H new ATOM 104 N THR A 7 -6.977 -11.937 -4.275 1.00 32.40 N ATOM 105 CA THR A 7 -7.758 -12.689 -5.250 1.00 2.14 C ATOM 106 C THR A 7 -9.253 -12.534 -4.994 1.00 4.11 C ATOM 107 O THR A 7 -10.051 -13.384 -5.389 1.00 11.04 O ATOM 108 CB THR A 7 -7.397 -14.186 -5.224 1.00 63.14 C ATOM 109 OG1 THR A 7 -6.318 -14.415 -4.311 1.00 11.43 O ATOM 110 CG2 THR A 7 -7.004 -14.671 -6.612 1.00 33.53 C ATOM 0 H THR A 7 -7.366 -11.938 -3.332 1.00 32.40 H new ATOM 0 HA THR A 7 -7.516 -12.281 -6.231 1.00 2.14 H new ATOM 0 HB THR A 7 -8.274 -14.743 -4.895 1.00 63.14 H new ATOM 0 HG1 THR A 7 -6.096 -15.370 -4.299 1.00 11.43 H new ATOM 0 HG21 THR A 7 -6.753 -15.731 -6.570 1.00 33.53 H new ATOM 0 HG22 THR A 7 -7.837 -14.523 -7.299 1.00 33.53 H new ATOM 0 HG23 THR A 7 -6.140 -14.107 -6.963 1.00 33.53 H new ATOM 118 N TYR A 8 -9.625 -11.444 -4.332 1.00 61.02 N ATOM 119 CA TYR A 8 -11.025 -11.179 -4.022 1.00 42.24 C ATOM 120 C TYR A 8 -11.203 -9.767 -3.474 1.00 12.54 C ATOM 121 O TYR A 8 -10.265 -8.969 -3.464 1.00 31.22 O ATOM 122 CB TYR A 8 -11.548 -12.201 -3.011 1.00 44.44 C ATOM 123 CG TYR A 8 -10.754 -12.240 -1.725 1.00 13.02 C ATOM 124 CD1 TYR A 8 -11.242 -11.646 -0.567 1.00 24.11 C ATOM 125 CD2 TYR A 8 -9.517 -12.870 -1.667 1.00 53.10 C ATOM 126 CE1 TYR A 8 -10.520 -11.679 0.611 1.00 52.22 C ATOM 127 CE2 TYR A 8 -8.790 -12.909 -0.493 1.00 43.15 C ATOM 128 CZ TYR A 8 -9.295 -12.312 0.643 1.00 51.24 C ATOM 129 OH TYR A 8 -8.573 -12.347 1.813 1.00 24.12 O ATOM 0 H TYR A 8 -8.977 -10.730 -4.000 1.00 61.02 H new ATOM 0 HA TYR A 8 -11.598 -11.266 -4.945 1.00 42.24 H new ATOM 0 HB2 TYR A 8 -12.588 -11.971 -2.779 1.00 44.44 H new ATOM 0 HB3 TYR A 8 -11.534 -13.191 -3.467 1.00 44.44 H new ATOM 0 HD1 TYR A 8 -12.201 -11.150 -0.588 1.00 24.11 H new ATOM 0 HD2 TYR A 8 -9.117 -13.337 -2.555 1.00 53.10 H new ATOM 0 HE1 TYR A 8 -10.913 -11.212 1.502 1.00 52.22 H new ATOM 0 HE2 TYR A 8 -7.831 -13.405 -0.465 1.00 43.15 H new ATOM 0 HH TYR A 8 -7.734 -12.832 1.665 1.00 24.12 H new ATOM 139 N ARG A 9 -12.414 -9.465 -3.017 1.00 12.11 N ATOM 140 CA ARG A 9 -12.717 -8.149 -2.467 1.00 35.33 C ATOM 141 C ARG A 9 -12.924 -8.226 -0.957 1.00 4.13 C ATOM 142 O ARG A 9 -14.046 -8.334 -0.463 1.00 74.34 O ATOM 143 CB ARG A 9 -13.966 -7.569 -3.134 1.00 30.32 C ATOM 144 CG ARG A 9 -13.799 -7.317 -4.623 1.00 73.44 C ATOM 145 CD ARG A 9 -15.098 -6.845 -5.257 1.00 53.13 C ATOM 146 NE ARG A 9 -14.898 -6.361 -6.621 1.00 3.25 N ATOM 147 CZ ARG A 9 -14.715 -7.161 -7.665 1.00 53.21 C ATOM 148 NH1 ARG A 9 -14.709 -8.477 -7.503 1.00 42.33 N ATOM 149 NH2 ARG A 9 -14.540 -6.645 -8.875 1.00 5.21 N ATOM 0 H ARG A 9 -13.201 -10.114 -3.017 1.00 12.11 H new ATOM 0 HA ARG A 9 -11.869 -7.495 -2.668 1.00 35.33 H new ATOM 0 HB2 ARG A 9 -14.800 -8.254 -2.981 1.00 30.32 H new ATOM 0 HB3 ARG A 9 -14.228 -6.632 -2.643 1.00 30.32 H new ATOM 0 HG2 ARG A 9 -13.022 -6.569 -4.782 1.00 73.44 H new ATOM 0 HG3 ARG A 9 -13.465 -8.232 -5.113 1.00 73.44 H new ATOM 0 HD2 ARG A 9 -15.816 -7.665 -5.265 1.00 53.13 H new ATOM 0 HD3 ARG A 9 -15.529 -6.049 -4.650 1.00 53.13 H new ATOM 0 HE ARG A 9 -14.899 -5.353 -6.780 1.00 3.25 H new ATOM 0 HH11 ARG A 9 -14.845 -8.877 -6.575 1.00 42.33 H new ATOM 0 HH12 ARG A 9 -14.568 -9.089 -8.307 1.00 42.33 H new ATOM 0 HH21 ARG A 9 -14.546 -5.633 -9.004 1.00 5.21 H new ATOM 0 HH22 ARG A 9 -14.399 -7.260 -9.676 1.00 5.21 H new ATOM 163 N PRO A 10 -11.815 -8.169 -0.204 1.00 43.22 N ATOM 164 CA PRO A 10 -11.848 -8.230 1.260 1.00 3.00 C ATOM 165 C PRO A 10 -12.451 -6.974 1.879 1.00 4.33 C ATOM 166 O PRO A 10 -12.593 -5.949 1.213 1.00 44.50 O ATOM 167 CB PRO A 10 -10.371 -8.359 1.643 1.00 33.30 C ATOM 168 CG PRO A 10 -9.630 -7.747 0.505 1.00 2.33 C ATOM 169 CD PRO A 10 -10.443 -8.040 -0.725 1.00 14.31 C ATOM 0 HA PRO A 10 -12.469 -9.050 1.620 1.00 3.00 H new ATOM 0 HB2 PRO A 10 -10.158 -7.841 2.578 1.00 33.30 H new ATOM 0 HB3 PRO A 10 -10.088 -9.402 1.784 1.00 33.30 H new ATOM 0 HG2 PRO A 10 -9.513 -6.673 0.648 1.00 2.33 H new ATOM 0 HG3 PRO A 10 -8.628 -8.168 0.420 1.00 2.33 H new ATOM 0 HD2 PRO A 10 -10.365 -7.238 -1.459 1.00 14.31 H new ATOM 0 HD3 PRO A 10 -10.112 -8.955 -1.217 1.00 14.31 H new ATOM 177 N SER A 11 -12.803 -7.060 3.158 1.00 72.41 N ATOM 178 CA SER A 11 -13.394 -5.931 3.866 1.00 31.02 C ATOM 179 C SER A 11 -12.422 -4.757 3.923 1.00 1.31 C ATOM 180 O SER A 11 -12.762 -3.635 3.545 1.00 23.41 O ATOM 181 CB SER A 11 -13.796 -6.344 5.283 1.00 20.33 C ATOM 182 OG SER A 11 -14.336 -5.248 6.000 1.00 11.15 O ATOM 0 H SER A 11 -12.689 -7.900 3.725 1.00 72.41 H new ATOM 0 HA SER A 11 -14.284 -5.617 3.320 1.00 31.02 H new ATOM 0 HB2 SER A 11 -14.530 -7.149 5.236 1.00 20.33 H new ATOM 0 HB3 SER A 11 -12.927 -6.735 5.811 1.00 20.33 H new ATOM 0 HG SER A 11 -14.586 -5.539 6.902 1.00 11.15 H new ATOM 188 N VAL A 12 -11.209 -5.023 4.399 1.00 55.22 N ATOM 189 CA VAL A 12 -10.186 -3.990 4.505 1.00 12.30 C ATOM 190 C VAL A 12 -8.793 -4.573 4.300 1.00 63.21 C ATOM 191 O VAL A 12 -8.547 -5.756 4.538 1.00 42.14 O ATOM 192 CB VAL A 12 -10.239 -3.285 5.874 1.00 75.52 C ATOM 193 CG1 VAL A 12 -11.442 -2.357 5.951 1.00 72.54 C ATOM 194 CG2 VAL A 12 -10.273 -4.309 6.998 1.00 32.53 C ATOM 0 H VAL A 12 -10.911 -5.945 4.717 1.00 55.22 H new ATOM 0 HA VAL A 12 -10.391 -3.261 3.721 1.00 12.30 H new ATOM 0 HB VAL A 12 -9.338 -2.682 5.988 1.00 75.52 H new ATOM 0 HG11 VAL A 12 -11.463 -1.868 6.925 1.00 72.54 H new ATOM 0 HG12 VAL A 12 -11.370 -1.602 5.168 1.00 72.54 H new ATOM 0 HG13 VAL A 12 -12.356 -2.935 5.816 1.00 72.54 H new ATOM 0 HG21 VAL A 12 -10.310 -3.794 7.958 1.00 32.53 H new ATOM 0 HG22 VAL A 12 -11.156 -4.939 6.890 1.00 32.53 H new ATOM 0 HG23 VAL A 12 -9.377 -4.929 6.953 1.00 32.53 H new ATOM 204 N PRO A 13 -7.857 -3.725 3.848 1.00 22.32 N ATOM 205 CA PRO A 13 -6.471 -4.134 3.602 1.00 62.21 C ATOM 206 C PRO A 13 -5.717 -4.433 4.893 1.00 65.31 C ATOM 207 O PRO A 13 -6.168 -4.081 5.982 1.00 3.12 O ATOM 208 CB PRO A 13 -5.863 -2.919 2.896 1.00 24.44 C ATOM 209 CG PRO A 13 -6.688 -1.765 3.350 1.00 31.32 C ATOM 210 CD PRO A 13 -8.079 -2.302 3.544 1.00 54.14 C ATOM 0 HA PRO A 13 -6.414 -5.054 3.021 1.00 62.21 H new ATOM 0 HB2 PRO A 13 -4.815 -2.787 3.166 1.00 24.44 H new ATOM 0 HB3 PRO A 13 -5.901 -3.031 1.812 1.00 24.44 H new ATOM 0 HG2 PRO A 13 -6.298 -1.347 4.278 1.00 31.32 H new ATOM 0 HG3 PRO A 13 -6.678 -0.964 2.611 1.00 31.32 H new ATOM 0 HD2 PRO A 13 -8.596 -1.793 4.358 1.00 54.14 H new ATOM 0 HD3 PRO A 13 -8.688 -2.173 2.649 1.00 54.14 H new ATOM 218 N ALA A 14 -4.566 -5.085 4.763 1.00 45.10 N ATOM 219 CA ALA A 14 -3.748 -5.429 5.919 1.00 4.24 C ATOM 220 C ALA A 14 -3.077 -4.191 6.506 1.00 54.14 C ATOM 221 O ALA A 14 -2.905 -4.082 7.720 1.00 23.30 O ATOM 222 CB ALA A 14 -2.702 -6.466 5.537 1.00 73.12 C ATOM 0 H ALA A 14 -4.179 -5.385 3.868 1.00 45.10 H new ATOM 0 HA ALA A 14 -4.402 -5.852 6.681 1.00 4.24 H new ATOM 0 HB1 ALA A 14 -2.099 -6.713 6.410 1.00 73.12 H new ATOM 0 HB2 ALA A 14 -3.198 -7.366 5.172 1.00 73.12 H new ATOM 0 HB3 ALA A 14 -2.059 -6.063 4.754 1.00 73.12 H new ATOM 228 N HIS A 15 -2.701 -3.259 5.635 1.00 23.43 N ATOM 229 CA HIS A 15 -2.049 -2.028 6.067 1.00 23.34 C ATOM 230 C HIS A 15 -2.000 -1.012 4.931 1.00 45.32 C ATOM 231 O HIS A 15 -1.655 -1.349 3.798 1.00 1.11 O ATOM 232 CB HIS A 15 -0.633 -2.323 6.565 1.00 74.31 C ATOM 233 CG HIS A 15 0.240 -2.972 5.536 1.00 43.23 C ATOM 234 ND1 HIS A 15 0.029 -4.251 5.067 1.00 75.21 N ATOM 235 CD2 HIS A 15 1.332 -2.510 4.883 1.00 3.41 C ATOM 236 CE1 HIS A 15 0.954 -4.549 4.172 1.00 55.52 C ATOM 237 NE2 HIS A 15 1.757 -3.508 4.042 1.00 71.24 N ATOM 0 H HIS A 15 -2.837 -3.333 4.627 1.00 23.43 H new ATOM 0 HA HIS A 15 -2.632 -1.605 6.885 1.00 23.34 H new ATOM 0 HB2 HIS A 15 -0.169 -1.391 6.888 1.00 74.31 H new ATOM 0 HB3 HIS A 15 -0.692 -2.970 7.440 1.00 74.31 H new ATOM 0 HD2 HIS A 15 1.785 -1.537 5.002 1.00 3.41 H new ATOM 0 HE1 HIS A 15 1.039 -5.484 3.638 1.00 55.52 H new ATOM 0 HE2 HIS A 15 2.562 -3.455 3.418 1.00 71.24 H new ATOM 245 N ARG A 16 -2.347 0.233 5.241 1.00 1.02 N ATOM 246 CA ARG A 16 -2.344 1.298 4.245 1.00 32.14 C ATOM 247 C ARG A 16 -1.454 2.455 4.689 1.00 13.14 C ATOM 248 O ARG A 16 -1.799 3.622 4.505 1.00 13.52 O ATOM 249 CB ARG A 16 -3.768 1.800 4.001 1.00 54.20 C ATOM 250 CG ARG A 16 -4.512 2.166 5.275 1.00 33.20 C ATOM 251 CD ARG A 16 -5.592 3.203 5.011 1.00 14.32 C ATOM 252 NE ARG A 16 -5.029 4.489 4.607 1.00 35.12 N ATOM 253 CZ ARG A 16 -4.422 5.321 5.445 1.00 10.25 C ATOM 254 NH1 ARG A 16 -4.299 5.004 6.727 1.00 52.20 N ATOM 255 NH2 ARG A 16 -3.935 6.473 5.002 1.00 15.31 N ATOM 0 H ARG A 16 -2.634 0.529 6.174 1.00 1.02 H new ATOM 0 HA ARG A 16 -1.945 0.892 3.316 1.00 32.14 H new ATOM 0 HB2 ARG A 16 -3.730 2.673 3.349 1.00 54.20 H new ATOM 0 HB3 ARG A 16 -4.329 1.031 3.471 1.00 54.20 H new ATOM 0 HG2 ARG A 16 -4.963 1.271 5.704 1.00 33.20 H new ATOM 0 HG3 ARG A 16 -3.807 2.553 6.011 1.00 33.20 H new ATOM 0 HD2 ARG A 16 -6.261 2.839 4.231 1.00 14.32 H new ATOM 0 HD3 ARG A 16 -6.193 3.337 5.910 1.00 14.32 H new ATOM 0 HE ARG A 16 -5.106 4.763 3.627 1.00 35.12 H new ATOM 0 HH11 ARG A 16 -4.671 4.119 7.072 1.00 52.20 H new ATOM 0 HH12 ARG A 16 -3.832 5.645 7.368 1.00 52.20 H new ATOM 0 HH21 ARG A 16 -4.027 6.720 4.017 1.00 15.31 H new ATOM 0 HH22 ARG A 16 -3.469 7.111 5.647 1.00 15.31 H new ATOM 269 N ARG A 17 -0.309 2.123 5.275 1.00 23.22 N ATOM 270 CA ARG A 17 0.630 3.134 5.747 1.00 14.00 C ATOM 271 C ARG A 17 2.071 2.674 5.547 1.00 73.00 C ATOM 272 O ARG A 17 2.320 1.555 5.098 1.00 13.00 O ATOM 273 CB ARG A 17 0.381 3.441 7.225 1.00 24.41 C ATOM 274 CG ARG A 17 -0.679 4.504 7.457 1.00 55.13 C ATOM 275 CD ARG A 17 -0.202 5.875 7.005 1.00 43.33 C ATOM 276 NE ARG A 17 0.439 6.616 8.088 1.00 42.00 N ATOM 277 CZ ARG A 17 0.925 7.845 7.951 1.00 20.21 C ATOM 278 NH1 ARG A 17 0.843 8.467 6.783 1.00 12.44 N ATOM 279 NH2 ARG A 17 1.494 8.453 8.984 1.00 41.42 N ATOM 0 H ARG A 17 -0.009 1.161 5.435 1.00 23.22 H new ATOM 0 HA ARG A 17 0.473 4.041 5.163 1.00 14.00 H new ATOM 0 HB2 ARG A 17 0.081 2.524 7.732 1.00 24.41 H new ATOM 0 HB3 ARG A 17 1.316 3.766 7.682 1.00 24.41 H new ATOM 0 HG2 ARG A 17 -1.587 4.237 6.917 1.00 55.13 H new ATOM 0 HG3 ARG A 17 -0.936 4.538 8.516 1.00 55.13 H new ATOM 0 HD2 ARG A 17 0.500 5.760 6.179 1.00 43.33 H new ATOM 0 HD3 ARG A 17 -1.049 6.447 6.626 1.00 43.33 H new ATOM 0 HE ARG A 17 0.518 6.165 9.000 1.00 42.00 H new ATOM 0 HH11 ARG A 17 0.406 8.002 5.987 1.00 12.44 H new ATOM 0 HH12 ARG A 17 1.217 9.410 6.680 1.00 12.44 H new ATOM 0 HH21 ARG A 17 1.558 7.977 9.884 1.00 41.42 H new ATOM 0 HH22 ARG A 17 1.867 9.396 8.878 1.00 41.42 H new ATOM 293 N VAL A 18 3.017 3.545 5.883 1.00 53.42 N ATOM 294 CA VAL A 18 4.433 3.229 5.741 1.00 71.12 C ATOM 295 C VAL A 18 4.918 2.351 6.889 1.00 74.31 C ATOM 296 O VAL A 18 5.844 1.557 6.728 1.00 65.31 O ATOM 297 CB VAL A 18 5.291 4.507 5.689 1.00 61.12 C ATOM 298 CG1 VAL A 18 5.193 5.270 7.001 1.00 31.10 C ATOM 299 CG2 VAL A 18 6.738 4.164 5.369 1.00 22.41 C ATOM 0 H VAL A 18 2.828 4.476 6.256 1.00 53.42 H new ATOM 0 HA VAL A 18 4.544 2.688 4.801 1.00 71.12 H new ATOM 0 HB VAL A 18 4.909 5.148 4.894 1.00 61.12 H new ATOM 0 HG11 VAL A 18 5.806 6.170 6.945 1.00 31.10 H new ATOM 0 HG12 VAL A 18 4.155 5.549 7.183 1.00 31.10 H new ATOM 0 HG13 VAL A 18 5.548 4.639 7.816 1.00 31.10 H new ATOM 0 HG21 VAL A 18 7.330 5.079 5.336 1.00 22.41 H new ATOM 0 HG22 VAL A 18 7.134 3.503 6.140 1.00 22.41 H new ATOM 0 HG23 VAL A 18 6.788 3.664 4.402 1.00 22.41 H new ATOM 309 N ARG A 19 4.284 2.499 8.048 1.00 61.42 N ATOM 310 CA ARG A 19 4.651 1.719 9.224 1.00 2.20 C ATOM 311 C ARG A 19 3.409 1.184 9.931 1.00 63.13 C ATOM 312 O ARG A 19 3.071 1.624 11.029 1.00 52.02 O ATOM 313 CB ARG A 19 5.474 2.573 10.191 1.00 35.43 C ATOM 314 CG ARG A 19 6.822 2.998 9.633 1.00 31.43 C ATOM 315 CD ARG A 19 7.849 1.882 9.747 1.00 74.53 C ATOM 316 NE ARG A 19 7.875 1.039 8.554 1.00 32.22 N ATOM 317 CZ ARG A 19 8.549 -0.103 8.476 1.00 61.01 C ATOM 318 NH1 ARG A 19 9.249 -0.536 9.516 1.00 74.34 N ATOM 319 NH2 ARG A 19 8.524 -0.814 7.356 1.00 21.30 N ATOM 0 H ARG A 19 3.514 3.151 8.198 1.00 61.42 H new ATOM 0 HA ARG A 19 5.253 0.872 8.895 1.00 2.20 H new ATOM 0 HB2 ARG A 19 4.902 3.463 10.453 1.00 35.43 H new ATOM 0 HB3 ARG A 19 5.632 2.013 11.113 1.00 35.43 H new ATOM 0 HG2 ARG A 19 6.710 3.285 8.588 1.00 31.43 H new ATOM 0 HG3 ARG A 19 7.178 3.878 10.169 1.00 31.43 H new ATOM 0 HD2 ARG A 19 8.837 2.313 9.908 1.00 74.53 H new ATOM 0 HD3 ARG A 19 7.623 1.269 10.619 1.00 74.53 H new ATOM 0 HE ARG A 19 7.347 1.344 7.736 1.00 32.22 H new ATOM 0 HH11 ARG A 19 9.271 0.008 10.378 1.00 74.34 H new ATOM 0 HH12 ARG A 19 9.766 -1.413 9.453 1.00 74.34 H new ATOM 0 HH21 ARG A 19 7.987 -0.484 6.554 1.00 21.30 H new ATOM 0 HH22 ARG A 19 9.042 -1.691 7.297 1.00 21.30 H new ATOM 333 N GLU A 20 2.735 0.233 9.292 1.00 20.42 N ATOM 334 CA GLU A 20 1.530 -0.361 9.860 1.00 62.01 C ATOM 335 C GLU A 20 1.487 -1.863 9.596 1.00 64.43 C ATOM 336 O GLU A 20 1.844 -2.324 8.511 1.00 35.12 O ATOM 337 CB GLU A 20 0.283 0.306 9.277 1.00 53.23 C ATOM 338 CG GLU A 20 -0.216 1.486 10.095 1.00 64.41 C ATOM 339 CD GLU A 20 -1.536 2.031 9.588 1.00 53.14 C ATOM 340 OE1 GLU A 20 -2.031 3.020 10.168 1.00 33.13 O ATOM 341 OE2 GLU A 20 -2.075 1.470 8.611 1.00 62.12 O ATOM 0 H GLU A 20 3.002 -0.142 8.382 1.00 20.42 H new ATOM 0 HA GLU A 20 1.550 -0.200 10.938 1.00 62.01 H new ATOM 0 HB2 GLU A 20 0.502 0.644 8.264 1.00 53.23 H new ATOM 0 HB3 GLU A 20 -0.513 -0.435 9.201 1.00 53.23 H new ATOM 0 HG2 GLU A 20 -0.329 1.180 11.135 1.00 64.41 H new ATOM 0 HG3 GLU A 20 0.532 2.279 10.075 1.00 64.41 H new ATOM 348 N SER A 21 1.049 -2.622 10.596 1.00 45.24 N ATOM 349 CA SER A 21 0.964 -4.072 10.474 1.00 71.41 C ATOM 350 C SER A 21 0.183 -4.670 11.640 1.00 22.34 C ATOM 351 O SER A 21 0.738 -5.331 12.518 1.00 23.25 O ATOM 352 CB SER A 21 2.365 -4.684 10.416 1.00 21.04 C ATOM 353 OG SER A 21 3.158 -4.245 11.505 1.00 4.14 O ATOM 0 H SER A 21 0.748 -2.256 11.499 1.00 45.24 H new ATOM 0 HA SER A 21 0.436 -4.304 9.549 1.00 71.41 H new ATOM 0 HB2 SER A 21 2.291 -5.771 10.431 1.00 21.04 H new ATOM 0 HB3 SER A 21 2.847 -4.410 9.477 1.00 21.04 H new ATOM 0 HG SER A 21 2.691 -4.433 12.346 1.00 4.14 H new ATOM 359 N PRO A 22 -1.137 -4.433 11.651 1.00 21.40 N ATOM 360 CA PRO A 22 -2.024 -4.939 12.703 1.00 24.50 C ATOM 361 C PRO A 22 -2.197 -6.453 12.637 1.00 64.02 C ATOM 362 O PRO A 22 -3.286 -6.952 12.352 1.00 13.23 O ATOM 363 CB PRO A 22 -3.352 -4.236 12.416 1.00 74.35 C ATOM 364 CG PRO A 22 -3.309 -3.925 10.959 1.00 31.23 C ATOM 365 CD PRO A 22 -1.866 -3.654 10.637 1.00 42.44 C ATOM 0 HA PRO A 22 -1.628 -4.742 13.699 1.00 24.50 H new ATOM 0 HB2 PRO A 22 -4.200 -4.877 12.659 1.00 74.35 H new ATOM 0 HB3 PRO A 22 -3.457 -3.329 13.011 1.00 74.35 H new ATOM 0 HG2 PRO A 22 -3.690 -4.759 10.370 1.00 31.23 H new ATOM 0 HG3 PRO A 22 -3.930 -3.060 10.726 1.00 31.23 H new ATOM 0 HD2 PRO A 22 -1.613 -3.974 9.626 1.00 42.44 H new ATOM 0 HD3 PRO A 22 -1.633 -2.591 10.703 1.00 42.44 H new ATOM 373 N LEU A 23 -1.116 -7.179 12.902 1.00 73.34 N ATOM 374 CA LEU A 23 -1.149 -8.638 12.873 1.00 42.53 C ATOM 375 C LEU A 23 -2.298 -9.173 13.720 1.00 73.50 C ATOM 376 O LEU A 23 -3.226 -9.796 13.203 1.00 11.21 O ATOM 377 CB LEU A 23 0.179 -9.207 13.375 1.00 0.13 C ATOM 378 CG LEU A 23 0.340 -10.724 13.273 1.00 23.03 C ATOM 379 CD1 LEU A 23 -0.108 -11.218 11.906 1.00 3.34 C ATOM 380 CD2 LEU A 23 1.783 -11.126 13.541 1.00 64.21 C ATOM 0 H LEU A 23 -0.207 -6.782 13.139 1.00 73.34 H new ATOM 0 HA LEU A 23 -1.306 -8.954 11.842 1.00 42.53 H new ATOM 0 HB2 LEU A 23 0.988 -8.737 12.815 1.00 0.13 H new ATOM 0 HB3 LEU A 23 0.304 -8.918 14.418 1.00 0.13 H new ATOM 0 HG LEU A 23 -0.292 -11.189 14.029 1.00 23.03 H new ATOM 0 HD11 LEU A 23 0.014 -12.300 11.852 1.00 3.34 H new ATOM 0 HD12 LEU A 23 -1.157 -10.963 11.753 1.00 3.34 H new ATOM 0 HD13 LEU A 23 0.497 -10.746 11.132 1.00 3.34 H new ATOM 0 HD21 LEU A 23 1.879 -12.209 13.464 1.00 64.21 H new ATOM 0 HD22 LEU A 23 2.435 -10.651 12.808 1.00 64.21 H new ATOM 0 HD23 LEU A 23 2.070 -10.806 14.543 1.00 64.21 H new ATOM 392 N SER A 24 -2.231 -8.926 15.024 1.00 1.32 N ATOM 393 CA SER A 24 -3.265 -9.385 15.944 1.00 53.32 C ATOM 394 C SER A 24 -4.396 -8.365 16.043 1.00 5.31 C ATOM 395 O SER A 24 -5.510 -8.694 16.448 1.00 31.34 O ATOM 396 CB SER A 24 -2.669 -9.639 17.330 1.00 51.33 C ATOM 397 OG SER A 24 -1.648 -10.620 17.274 1.00 53.03 O ATOM 0 H SER A 24 -1.471 -8.410 15.468 1.00 1.32 H new ATOM 0 HA SER A 24 -3.673 -10.318 15.556 1.00 53.32 H new ATOM 0 HB2 SER A 24 -2.263 -8.710 17.731 1.00 51.33 H new ATOM 0 HB3 SER A 24 -3.454 -9.965 18.013 1.00 51.33 H new ATOM 0 HG SER A 24 -1.282 -10.763 18.172 1.00 53.03 H new ATOM 403 N SER A 25 -4.099 -7.124 15.670 1.00 42.11 N ATOM 404 CA SER A 25 -5.088 -6.054 15.720 1.00 2.51 C ATOM 405 C SER A 25 -6.233 -6.326 14.749 1.00 1.13 C ATOM 406 O SER A 25 -7.377 -5.947 15.000 1.00 72.30 O ATOM 407 CB SER A 25 -4.434 -4.710 15.391 1.00 63.32 C ATOM 408 OG SER A 25 -4.590 -3.792 16.459 1.00 44.34 O ATOM 0 H SER A 25 -3.182 -6.835 15.330 1.00 42.11 H new ATOM 0 HA SER A 25 -5.493 -6.015 16.731 1.00 2.51 H new ATOM 0 HB2 SER A 25 -3.374 -4.858 15.187 1.00 63.32 H new ATOM 0 HB3 SER A 25 -4.878 -4.298 14.485 1.00 63.32 H new ATOM 0 HG SER A 25 -4.162 -2.942 16.225 1.00 44.34 H new ATOM 414 N ASP A 26 -5.916 -6.985 13.640 1.00 4.04 N ATOM 415 CA ASP A 26 -6.917 -7.310 12.631 1.00 2.12 C ATOM 416 C ASP A 26 -7.560 -8.663 12.920 1.00 54.41 C ATOM 417 O ASP A 26 -8.698 -8.916 12.526 1.00 72.32 O ATOM 418 CB ASP A 26 -6.284 -7.319 11.239 1.00 70.22 C ATOM 419 CG ASP A 26 -6.019 -5.922 10.714 1.00 1.20 C ATOM 420 OD1 ASP A 26 -5.672 -5.791 9.521 1.00 22.43 O ATOM 421 OD2 ASP A 26 -6.159 -4.958 11.496 1.00 74.42 O ATOM 0 H ASP A 26 -4.973 -7.305 13.417 1.00 4.04 H new ATOM 0 HA ASP A 26 -7.693 -6.545 12.664 1.00 2.12 H new ATOM 0 HB2 ASP A 26 -5.347 -7.875 11.273 1.00 70.22 H new ATOM 0 HB3 ASP A 26 -6.942 -7.845 10.547 1.00 70.22 H new ATOM 426 N ALA A 27 -6.824 -9.527 13.609 1.00 23.55 N ATOM 427 CA ALA A 27 -7.323 -10.854 13.952 1.00 41.53 C ATOM 428 C ALA A 27 -8.504 -10.765 14.912 1.00 54.44 C ATOM 429 O ALA A 27 -9.324 -11.681 14.989 1.00 43.54 O ATOM 430 CB ALA A 27 -6.210 -11.696 14.558 1.00 72.13 C ATOM 0 H ALA A 27 -5.879 -9.333 13.941 1.00 23.55 H new ATOM 0 HA ALA A 27 -7.668 -11.333 13.036 1.00 41.53 H new ATOM 0 HB1 ALA A 27 -6.597 -12.684 14.809 1.00 72.13 H new ATOM 0 HB2 ALA A 27 -5.397 -11.797 13.839 1.00 72.13 H new ATOM 0 HB3 ALA A 27 -5.838 -11.212 15.461 1.00 72.13 H new ATOM 436 N ILE A 28 -8.585 -9.657 15.642 1.00 75.34 N ATOM 437 CA ILE A 28 -9.667 -9.450 16.596 1.00 13.31 C ATOM 438 C ILE A 28 -11.028 -9.558 15.917 1.00 52.04 C ATOM 439 O ILE A 28 -12.011 -9.972 16.533 1.00 65.14 O ATOM 440 CB ILE A 28 -9.557 -8.075 17.282 1.00 24.44 C ATOM 441 CG1 ILE A 28 -9.790 -6.954 16.268 1.00 75.10 C ATOM 442 CG2 ILE A 28 -8.196 -7.922 17.945 1.00 63.40 C ATOM 443 CD1 ILE A 28 -11.224 -6.476 16.216 1.00 15.40 C ATOM 0 H ILE A 28 -7.915 -8.890 15.591 1.00 75.34 H new ATOM 0 HA ILE A 28 -9.576 -10.232 17.350 1.00 13.31 H new ATOM 0 HB ILE A 28 -10.325 -8.007 18.052 1.00 24.44 H new ATOM 0 HG12 ILE A 28 -9.143 -6.112 16.514 1.00 75.10 H new ATOM 0 HG13 ILE A 28 -9.496 -7.303 15.278 1.00 75.10 H new ATOM 0 HG21 ILE A 28 -8.133 -6.946 18.425 1.00 63.40 H new ATOM 0 HG22 ILE A 28 -8.066 -8.704 18.693 1.00 63.40 H new ATOM 0 HG23 ILE A 28 -7.413 -8.007 17.192 1.00 63.40 H new ATOM 0 HD11 ILE A 28 -11.316 -5.681 15.476 1.00 15.40 H new ATOM 0 HD12 ILE A 28 -11.874 -7.306 15.940 1.00 15.40 H new ATOM 0 HD13 ILE A 28 -11.517 -6.096 17.195 1.00 15.40 H new ATOM 455 N PHE A 29 -11.079 -9.185 14.642 1.00 5.43 N ATOM 456 CA PHE A 29 -12.319 -9.240 13.878 1.00 60.33 C ATOM 457 C PHE A 29 -12.414 -10.544 13.090 1.00 52.31 C ATOM 458 O PHE A 29 -13.457 -10.862 12.518 1.00 63.34 O ATOM 459 CB PHE A 29 -12.409 -8.047 12.924 1.00 33.21 C ATOM 460 CG PHE A 29 -13.818 -7.611 12.642 1.00 54.32 C ATOM 461 CD1 PHE A 29 -14.439 -6.667 13.444 1.00 34.11 C ATOM 462 CD2 PHE A 29 -14.522 -8.144 11.574 1.00 33.42 C ATOM 463 CE1 PHE A 29 -15.736 -6.263 13.187 1.00 40.01 C ATOM 464 CE2 PHE A 29 -15.819 -7.744 11.312 1.00 43.21 C ATOM 465 CZ PHE A 29 -16.427 -6.803 12.120 1.00 42.11 C ATOM 0 H PHE A 29 -10.275 -8.841 14.117 1.00 5.43 H new ATOM 0 HA PHE A 29 -13.152 -9.198 14.580 1.00 60.33 H new ATOM 0 HB2 PHE A 29 -11.856 -7.209 13.349 1.00 33.21 H new ATOM 0 HB3 PHE A 29 -11.922 -8.306 11.984 1.00 33.21 H new ATOM 0 HD1 PHE A 29 -13.903 -6.242 14.280 1.00 34.11 H new ATOM 0 HD2 PHE A 29 -14.052 -8.880 10.939 1.00 33.42 H new ATOM 0 HE1 PHE A 29 -16.208 -5.526 13.820 1.00 40.01 H new ATOM 0 HE2 PHE A 29 -16.357 -8.167 10.476 1.00 43.21 H new ATOM 0 HZ PHE A 29 -17.441 -6.490 11.918 1.00 42.11 H new ATOM 475 N LYS A 30 -11.318 -11.294 13.065 1.00 61.04 N ATOM 476 CA LYS A 30 -11.275 -12.563 12.349 1.00 74.45 C ATOM 477 C LYS A 30 -12.418 -13.474 12.787 1.00 52.24 C ATOM 478 O LYS A 30 -12.888 -14.310 12.015 1.00 44.30 O ATOM 479 CB LYS A 30 -9.934 -13.261 12.585 1.00 70.20 C ATOM 480 CG LYS A 30 -9.669 -14.410 11.627 1.00 3.30 C ATOM 481 CD LYS A 30 -10.165 -15.731 12.190 1.00 71.05 C ATOM 482 CE LYS A 30 -10.580 -16.687 11.082 1.00 34.41 C ATOM 483 NZ LYS A 30 -11.381 -17.829 11.606 1.00 43.30 N ATOM 0 H LYS A 30 -10.447 -11.045 13.533 1.00 61.04 H new ATOM 0 HA LYS A 30 -11.387 -12.355 11.285 1.00 74.45 H new ATOM 0 HB2 LYS A 30 -9.132 -12.529 12.492 1.00 70.20 H new ATOM 0 HB3 LYS A 30 -9.905 -13.638 13.607 1.00 70.20 H new ATOM 0 HG2 LYS A 30 -10.161 -14.212 10.675 1.00 3.30 H new ATOM 0 HG3 LYS A 30 -8.600 -14.478 11.426 1.00 3.30 H new ATOM 0 HD2 LYS A 30 -9.380 -16.189 12.792 1.00 71.05 H new ATOM 0 HD3 LYS A 30 -11.011 -15.551 12.853 1.00 71.05 H new ATOM 0 HE2 LYS A 30 -11.163 -16.147 10.336 1.00 34.41 H new ATOM 0 HE3 LYS A 30 -9.691 -17.067 10.579 1.00 34.41 H new ATOM 0 HZ1 LYS A 30 -11.644 -18.458 10.820 1.00 43.30 H new ATOM 0 HZ2 LYS A 30 -10.816 -18.360 12.300 1.00 43.30 H new ATOM 0 HZ3 LYS A 30 -12.242 -17.468 12.064 1.00 43.30 H new ATOM 497 N GLN A 31 -12.861 -13.304 14.028 1.00 32.22 N ATOM 498 CA GLN A 31 -13.950 -14.111 14.567 1.00 3.12 C ATOM 499 C GLN A 31 -15.173 -14.050 13.659 1.00 35.21 C ATOM 500 O GLN A 31 -15.931 -15.015 13.557 1.00 15.33 O ATOM 501 CB GLN A 31 -14.319 -13.633 15.973 1.00 63.52 C ATOM 502 CG GLN A 31 -15.289 -14.555 16.693 1.00 34.41 C ATOM 503 CD GLN A 31 -14.728 -15.948 16.898 1.00 21.55 C ATOM 504 OE1 GLN A 31 -13.878 -16.167 17.763 1.00 53.34 O ATOM 505 NE2 GLN A 31 -15.201 -16.901 16.103 1.00 0.12 N ATOM 0 H GLN A 31 -12.483 -12.616 14.679 1.00 32.22 H new ATOM 0 HA GLN A 31 -13.611 -15.146 14.620 1.00 3.12 H new ATOM 0 HB2 GLN A 31 -13.410 -13.541 16.567 1.00 63.52 H new ATOM 0 HB3 GLN A 31 -14.758 -12.638 15.906 1.00 63.52 H new ATOM 0 HG2 GLN A 31 -15.543 -14.124 17.661 1.00 34.41 H new ATOM 0 HG3 GLN A 31 -16.214 -14.621 16.121 1.00 34.41 H new ATOM 0 HE21 GLN A 31 -15.905 -16.676 15.400 1.00 0.12 H new ATOM 0 HE22 GLN A 31 -14.861 -17.858 16.196 1.00 0.12 H new ATOM 514 N SER A 32 -15.360 -12.910 13.001 1.00 33.43 N ATOM 515 CA SER A 32 -16.495 -12.722 12.105 1.00 63.34 C ATOM 516 C SER A 32 -16.580 -13.859 11.090 1.00 5.32 C ATOM 517 O SER A 32 -17.665 -14.218 10.633 1.00 62.43 O ATOM 518 CB SER A 32 -16.380 -11.381 11.377 1.00 61.51 C ATOM 519 OG SER A 32 -15.319 -11.400 10.438 1.00 61.12 O ATOM 0 H SER A 32 -14.740 -12.103 13.072 1.00 33.43 H new ATOM 0 HA SER A 32 -17.405 -12.725 12.705 1.00 63.34 H new ATOM 0 HB2 SER A 32 -17.317 -11.159 10.867 1.00 61.51 H new ATOM 0 HB3 SER A 32 -16.215 -10.583 12.101 1.00 61.51 H new ATOM 0 HG SER A 32 -14.471 -11.228 10.899 1.00 61.12 H new ATOM 525 N HIS A 33 -15.426 -14.421 10.743 1.00 51.34 N ATOM 526 CA HIS A 33 -15.369 -15.517 9.783 1.00 65.25 C ATOM 527 C HIS A 33 -15.126 -16.847 10.490 1.00 2.13 C ATOM 528 O HIS A 33 -14.515 -17.757 9.929 1.00 32.20 O ATOM 529 CB HIS A 33 -14.266 -15.265 8.754 1.00 62.01 C ATOM 530 CG HIS A 33 -14.440 -13.989 7.989 1.00 13.15 C ATOM 531 ND1 HIS A 33 -13.419 -13.388 7.284 1.00 23.34 N ATOM 532 CD2 HIS A 33 -15.527 -13.200 7.821 1.00 42.45 C ATOM 533 CE1 HIS A 33 -13.869 -12.284 6.716 1.00 2.24 C ATOM 534 NE2 HIS A 33 -15.146 -12.147 7.026 1.00 45.42 N ATOM 0 H HIS A 33 -14.519 -14.136 11.112 1.00 51.34 H new ATOM 0 HA HIS A 33 -16.330 -15.568 9.270 1.00 65.25 H new ATOM 0 HB2 HIS A 33 -13.303 -15.245 9.264 1.00 62.01 H new ATOM 0 HB3 HIS A 33 -14.238 -16.099 8.052 1.00 62.01 H new ATOM 0 HD2 HIS A 33 -16.510 -13.367 8.235 1.00 42.45 H new ATOM 0 HE1 HIS A 33 -13.292 -11.608 6.103 1.00 2.24 H new ATOM 0 HE2 HIS A 33 -15.751 -11.383 6.724 1.00 45.42 H new TER 542 HIS A 33