USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=10 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 30 LYS NZ :NH3+ 137:sc= 0.00608 (180deg=0) USER MOD Set 1.2: A 33 HIS : no HD1:sc= -0.781 K(o=-0.77,f=-4.5!) USER MOD Single : A 1 ASN : amide:sc= -0.0773 K(o=-0.077,f=-2.8!) USER MOD Single : A 1 ASN N :NH3+ -123:sc= -0.492 (180deg=-0.673) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0247 USER MOD Single : A 8 TYR OH : rot 180:sc= -0.0148 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -1.01 X(o=-1,f=-1.1) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.567 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.722 -3.307 3.866 1.00 4.22 N ATOM 2 CA ASN A 1 -3.121 -3.108 2.478 1.00 64.44 C ATOM 3 C ASN A 1 -3.998 -1.869 2.336 1.00 54.34 C ATOM 4 O ASN A 1 -5.174 -1.882 2.700 1.00 74.33 O ATOM 5 CB ASN A 1 -3.868 -4.339 1.959 1.00 13.43 C ATOM 6 CG ASN A 1 -4.663 -4.045 0.701 1.00 5.12 C ATOM 7 OD1 ASN A 1 -4.097 -3.887 -0.381 1.00 3.43 O ATOM 8 ND2 ASN A 1 -5.981 -3.970 0.838 1.00 33.41 N ATOM 0 H1 ASN A 1 -1.684 -3.331 3.929 1.00 4.22 H new ATOM 0 H2 ASN A 1 -3.086 -2.525 4.447 1.00 4.22 H new ATOM 0 H3 ASN A 1 -3.111 -4.207 4.213 1.00 4.22 H new ATOM 0 HA ASN A 1 -2.219 -2.962 1.884 1.00 64.44 H new ATOM 0 HB2 ASN A 1 -3.153 -5.136 1.756 1.00 13.43 H new ATOM 0 HB3 ASN A 1 -4.541 -4.705 2.734 1.00 13.43 H new ATOM 0 HD21 ASN A 1 -6.568 -3.775 0.027 1.00 33.41 H new ATOM 0 HD22 ASN A 1 -6.407 -4.108 1.754 1.00 33.41 H new ATOM 15 N VAL A 2 -3.419 -0.798 1.803 1.00 4.52 N ATOM 16 CA VAL A 2 -4.148 0.450 1.611 1.00 2.30 C ATOM 17 C VAL A 2 -4.713 0.544 0.198 1.00 14.54 C ATOM 18 O VAL A 2 -4.972 1.637 -0.306 1.00 54.21 O ATOM 19 CB VAL A 2 -3.248 1.672 1.874 1.00 10.44 C ATOM 20 CG1 VAL A 2 -2.275 1.877 0.724 1.00 65.13 C ATOM 21 CG2 VAL A 2 -4.093 2.918 2.096 1.00 31.34 C ATOM 0 H VAL A 2 -2.447 -0.770 1.496 1.00 4.52 H new ATOM 0 HA VAL A 2 -4.968 0.451 2.329 1.00 2.30 H new ATOM 0 HB VAL A 2 -2.669 1.486 2.779 1.00 10.44 H new ATOM 0 HG11 VAL A 2 -1.648 2.745 0.928 1.00 65.13 H new ATOM 0 HG12 VAL A 2 -1.647 0.993 0.617 1.00 65.13 H new ATOM 0 HG13 VAL A 2 -2.832 2.041 -0.199 1.00 65.13 H new ATOM 0 HG21 VAL A 2 -3.441 3.772 2.280 1.00 31.34 H new ATOM 0 HG22 VAL A 2 -4.699 3.109 1.211 1.00 31.34 H new ATOM 0 HG23 VAL A 2 -4.745 2.767 2.956 1.00 31.34 H new ATOM 31 N ASP A 3 -4.903 -0.608 -0.435 1.00 11.22 N ATOM 32 CA ASP A 3 -5.440 -0.656 -1.790 1.00 30.32 C ATOM 33 C ASP A 3 -6.963 -0.743 -1.768 1.00 61.11 C ATOM 34 O ASP A 3 -7.572 -0.885 -0.708 1.00 11.53 O ATOM 35 CB ASP A 3 -4.860 -1.850 -2.549 1.00 25.52 C ATOM 36 CG ASP A 3 -4.804 -1.614 -4.045 1.00 53.03 C ATOM 37 OD1 ASP A 3 -4.285 -0.557 -4.460 1.00 42.35 O ATOM 38 OD2 ASP A 3 -5.280 -2.486 -4.801 1.00 61.43 O ATOM 0 H ASP A 3 -4.693 -1.521 -0.032 1.00 11.22 H new ATOM 0 HA ASP A 3 -5.154 0.263 -2.301 1.00 30.32 H new ATOM 0 HB2 ASP A 3 -3.856 -2.059 -2.179 1.00 25.52 H new ATOM 0 HB3 ASP A 3 -5.465 -2.734 -2.346 1.00 25.52 H new ATOM 43 N VAL A 4 -7.572 -0.656 -2.946 1.00 74.32 N ATOM 44 CA VAL A 4 -9.024 -0.725 -3.063 1.00 32.02 C ATOM 45 C VAL A 4 -9.466 -2.061 -3.651 1.00 3.44 C ATOM 46 O VAL A 4 -10.509 -2.151 -4.298 1.00 44.25 O ATOM 47 CB VAL A 4 -9.571 0.416 -3.941 1.00 73.10 C ATOM 48 CG1 VAL A 4 -9.300 1.765 -3.294 1.00 2.32 C ATOM 49 CG2 VAL A 4 -8.965 0.352 -5.335 1.00 13.21 C ATOM 0 H VAL A 4 -7.083 -0.538 -3.833 1.00 74.32 H new ATOM 0 HA VAL A 4 -9.428 -0.624 -2.056 1.00 32.02 H new ATOM 0 HB VAL A 4 -10.650 0.295 -4.033 1.00 73.10 H new ATOM 0 HG11 VAL A 4 -9.694 2.559 -3.929 1.00 2.32 H new ATOM 0 HG12 VAL A 4 -9.786 1.805 -2.319 1.00 2.32 H new ATOM 0 HG13 VAL A 4 -8.226 1.899 -3.169 1.00 2.32 H new ATOM 0 HG21 VAL A 4 -9.362 1.165 -5.942 1.00 13.21 H new ATOM 0 HG22 VAL A 4 -7.881 0.447 -5.265 1.00 13.21 H new ATOM 0 HG23 VAL A 4 -9.216 -0.602 -5.798 1.00 13.21 H new ATOM 59 N ARG A 5 -8.665 -3.096 -3.420 1.00 32.14 N ATOM 60 CA ARG A 5 -8.973 -4.428 -3.927 1.00 1.20 C ATOM 61 C ARG A 5 -9.595 -5.295 -2.836 1.00 43.21 C ATOM 62 O ARG A 5 -8.934 -5.651 -1.860 1.00 62.33 O ATOM 63 CB ARG A 5 -7.707 -5.097 -4.465 1.00 41.24 C ATOM 64 CG ARG A 5 -7.985 -6.266 -5.396 1.00 43.11 C ATOM 65 CD ARG A 5 -7.374 -6.041 -6.770 1.00 64.44 C ATOM 66 NE ARG A 5 -8.358 -5.558 -7.735 1.00 31.51 N ATOM 67 CZ ARG A 5 -8.068 -5.266 -8.998 1.00 4.44 C ATOM 68 NH1 ARG A 5 -6.828 -5.406 -9.446 1.00 23.22 N ATOM 69 NH2 ARG A 5 -9.018 -4.831 -9.815 1.00 34.41 N ATOM 0 H ARG A 5 -7.798 -3.038 -2.885 1.00 32.14 H new ATOM 0 HA ARG A 5 -9.693 -4.323 -4.738 1.00 1.20 H new ATOM 0 HB2 ARG A 5 -7.111 -4.354 -4.996 1.00 41.24 H new ATOM 0 HB3 ARG A 5 -7.106 -5.447 -3.626 1.00 41.24 H new ATOM 0 HG2 ARG A 5 -7.582 -7.181 -4.963 1.00 43.11 H new ATOM 0 HG3 ARG A 5 -9.061 -6.407 -5.494 1.00 43.11 H new ATOM 0 HD2 ARG A 5 -6.560 -5.320 -6.691 1.00 64.44 H new ATOM 0 HD3 ARG A 5 -6.940 -6.974 -7.131 1.00 64.44 H new ATOM 0 HE ARG A 5 -9.321 -5.438 -7.422 1.00 31.51 H new ATOM 0 HH11 ARG A 5 -6.094 -5.739 -8.820 1.00 23.22 H new ATOM 0 HH12 ARG A 5 -6.608 -5.181 -10.416 1.00 23.22 H new ATOM 0 HH21 ARG A 5 -9.973 -4.720 -9.474 1.00 34.41 H new ATOM 0 HH22 ARG A 5 -8.794 -4.607 -10.785 1.00 34.41 H new ATOM 83 N TYR A 6 -10.868 -5.630 -3.008 1.00 55.23 N ATOM 84 CA TYR A 6 -11.580 -6.452 -2.037 1.00 74.34 C ATOM 85 C TYR A 6 -12.466 -7.478 -2.738 1.00 32.11 C ATOM 86 O TYR A 6 -13.564 -7.789 -2.274 1.00 50.14 O ATOM 87 CB TYR A 6 -12.429 -5.573 -1.117 1.00 41.03 C ATOM 88 CG TYR A 6 -13.276 -4.562 -1.857 1.00 62.54 C ATOM 89 CD1 TYR A 6 -12.825 -3.263 -2.058 1.00 34.32 C ATOM 90 CD2 TYR A 6 -14.526 -4.906 -2.355 1.00 75.22 C ATOM 91 CE1 TYR A 6 -13.596 -2.336 -2.733 1.00 20.32 C ATOM 92 CE2 TYR A 6 -15.303 -3.986 -3.033 1.00 31.44 C ATOM 93 CZ TYR A 6 -14.834 -2.703 -3.219 1.00 3.23 C ATOM 94 OH TYR A 6 -15.605 -1.783 -3.892 1.00 30.13 O ATOM 0 H TYR A 6 -11.429 -5.345 -3.811 1.00 55.23 H new ATOM 0 HA TYR A 6 -10.841 -6.984 -1.439 1.00 74.34 H new ATOM 0 HB2 TYR A 6 -13.079 -6.210 -0.518 1.00 41.03 H new ATOM 0 HB3 TYR A 6 -11.773 -5.047 -0.424 1.00 41.03 H new ATOM 0 HD1 TYR A 6 -11.856 -2.973 -1.680 1.00 34.32 H new ATOM 0 HD2 TYR A 6 -14.897 -5.910 -2.210 1.00 75.22 H new ATOM 0 HE1 TYR A 6 -13.232 -1.330 -2.879 1.00 20.32 H new ATOM 0 HE2 TYR A 6 -16.272 -4.271 -3.415 1.00 31.44 H new ATOM 0 HH TYR A 6 -16.447 -2.202 -4.169 1.00 30.13 H new ATOM 104 N THR A 7 -11.981 -8.002 -3.859 1.00 24.40 N ATOM 105 CA THR A 7 -12.726 -8.993 -4.625 1.00 53.22 C ATOM 106 C THR A 7 -12.219 -10.402 -4.342 1.00 74.43 C ATOM 107 O THR A 7 -12.662 -11.368 -4.965 1.00 23.10 O ATOM 108 CB THR A 7 -12.632 -8.720 -6.138 1.00 53.32 C ATOM 109 OG1 THR A 7 -11.425 -8.008 -6.434 1.00 15.25 O ATOM 110 CG2 THR A 7 -13.831 -7.916 -6.619 1.00 35.34 C ATOM 0 H THR A 7 -11.075 -7.756 -4.257 1.00 24.40 H new ATOM 0 HA THR A 7 -13.768 -8.916 -4.313 1.00 53.22 H new ATOM 0 HB THR A 7 -12.625 -9.678 -6.657 1.00 53.32 H new ATOM 0 HG1 THR A 7 -11.372 -7.840 -7.398 1.00 15.25 H new ATOM 0 HG21 THR A 7 -13.742 -7.736 -7.690 1.00 35.34 H new ATOM 0 HG22 THR A 7 -14.746 -8.473 -6.420 1.00 35.34 H new ATOM 0 HG23 THR A 7 -13.865 -6.962 -6.092 1.00 35.34 H new ATOM 118 N TYR A 8 -11.290 -10.514 -3.400 1.00 13.34 N ATOM 119 CA TYR A 8 -10.722 -11.806 -3.036 1.00 21.15 C ATOM 120 C TYR A 8 -9.772 -11.669 -1.850 1.00 2.23 C ATOM 121 O TYR A 8 -9.718 -10.624 -1.201 1.00 42.11 O ATOM 122 CB TYR A 8 -9.983 -12.416 -4.228 1.00 4.23 C ATOM 123 CG TYR A 8 -8.752 -11.640 -4.638 1.00 44.21 C ATOM 124 CD1 TYR A 8 -7.478 -12.135 -4.385 1.00 51.21 C ATOM 125 CD2 TYR A 8 -8.862 -10.411 -5.278 1.00 24.42 C ATOM 126 CE1 TYR A 8 -6.350 -11.429 -4.758 1.00 34.04 C ATOM 127 CE2 TYR A 8 -7.740 -9.699 -5.655 1.00 64.52 C ATOM 128 CZ TYR A 8 -6.486 -10.212 -5.393 1.00 33.33 C ATOM 129 OH TYR A 8 -5.366 -9.505 -5.766 1.00 31.53 O ATOM 0 H TYR A 8 -10.914 -9.725 -2.874 1.00 13.34 H new ATOM 0 HA TYR A 8 -11.540 -12.466 -2.748 1.00 21.15 H new ATOM 0 HB2 TYR A 8 -9.693 -13.437 -3.981 1.00 4.23 H new ATOM 0 HB3 TYR A 8 -10.665 -12.474 -5.076 1.00 4.23 H new ATOM 0 HD1 TYR A 8 -7.368 -13.088 -3.888 1.00 51.21 H new ATOM 0 HD2 TYR A 8 -9.842 -10.006 -5.484 1.00 24.42 H new ATOM 0 HE1 TYR A 8 -5.367 -11.828 -4.553 1.00 34.04 H new ATOM 0 HE2 TYR A 8 -7.844 -8.746 -6.152 1.00 64.52 H new ATOM 0 HH TYR A 8 -5.636 -8.670 -6.202 1.00 31.53 H new ATOM 139 N ARG A 9 -9.024 -12.732 -1.573 1.00 44.13 N ATOM 140 CA ARG A 9 -8.075 -12.732 -0.466 1.00 15.31 C ATOM 141 C ARG A 9 -6.639 -12.723 -0.980 1.00 61.31 C ATOM 142 O ARG A 9 -5.988 -13.762 -1.093 1.00 24.14 O ATOM 143 CB ARG A 9 -8.302 -13.953 0.427 1.00 24.02 C ATOM 144 CG ARG A 9 -9.539 -13.847 1.303 1.00 55.43 C ATOM 145 CD ARG A 9 -9.903 -15.188 1.919 1.00 20.40 C ATOM 146 NE ARG A 9 -11.263 -15.196 2.452 1.00 3.50 N ATOM 147 CZ ARG A 9 -12.350 -15.254 1.691 1.00 21.42 C ATOM 148 NH1 ARG A 9 -12.237 -15.312 0.371 1.00 12.54 N ATOM 149 NH2 ARG A 9 -13.553 -15.257 2.250 1.00 12.15 N ATOM 0 H ARG A 9 -9.057 -13.605 -2.100 1.00 44.13 H new ATOM 0 HA ARG A 9 -8.237 -11.827 0.119 1.00 15.31 H new ATOM 0 HB2 ARG A 9 -8.387 -14.840 -0.200 1.00 24.02 H new ATOM 0 HB3 ARG A 9 -7.428 -14.095 1.063 1.00 24.02 H new ATOM 0 HG2 ARG A 9 -9.364 -13.118 2.094 1.00 55.43 H new ATOM 0 HG3 ARG A 9 -10.376 -13.479 0.709 1.00 55.43 H new ATOM 0 HD2 ARG A 9 -9.804 -15.971 1.167 1.00 20.40 H new ATOM 0 HD3 ARG A 9 -9.199 -15.423 2.718 1.00 20.40 H new ATOM 0 HE ARG A 9 -11.385 -15.155 3.464 1.00 3.50 H new ATOM 0 HH11 ARG A 9 -11.314 -15.312 -0.062 1.00 12.54 H new ATOM 0 HH12 ARG A 9 -13.073 -15.356 -0.211 1.00 12.54 H new ATOM 0 HH21 ARG A 9 -13.644 -15.215 3.265 1.00 12.15 H new ATOM 0 HH22 ARG A 9 -14.387 -15.302 1.665 1.00 12.15 H new ATOM 163 N PRO A 10 -6.132 -11.524 -1.301 1.00 1.42 N ATOM 164 CA PRO A 10 -4.768 -11.351 -1.808 1.00 44.33 C ATOM 165 C PRO A 10 -3.713 -11.620 -0.740 1.00 52.11 C ATOM 166 O PRO A 10 -4.021 -11.672 0.451 1.00 53.35 O ATOM 167 CB PRO A 10 -4.732 -9.882 -2.237 1.00 0.54 C ATOM 168 CG PRO A 10 -5.772 -9.218 -1.401 1.00 25.01 C ATOM 169 CD PRO A 10 -6.851 -10.243 -1.192 1.00 34.41 C ATOM 0 HA PRO A 10 -4.541 -12.050 -2.613 1.00 44.33 H new ATOM 0 HB2 PRO A 10 -3.748 -9.444 -2.067 1.00 0.54 H new ATOM 0 HB3 PRO A 10 -4.950 -9.774 -3.300 1.00 0.54 H new ATOM 0 HG2 PRO A 10 -5.356 -8.889 -0.449 1.00 25.01 H new ATOM 0 HG3 PRO A 10 -6.166 -8.332 -1.899 1.00 25.01 H new ATOM 0 HD2 PRO A 10 -7.328 -10.132 -0.218 1.00 34.41 H new ATOM 0 HD3 PRO A 10 -7.637 -10.158 -1.943 1.00 34.41 H new ATOM 177 N SER A 11 -2.468 -11.790 -1.174 1.00 33.24 N ATOM 178 CA SER A 11 -1.369 -12.057 -0.254 1.00 65.51 C ATOM 179 C SER A 11 -0.708 -10.758 0.195 1.00 44.32 C ATOM 180 O SER A 11 0.495 -10.564 0.014 1.00 32.54 O ATOM 181 CB SER A 11 -0.332 -12.968 -0.916 1.00 12.21 C ATOM 182 OG SER A 11 -0.687 -14.332 -0.774 1.00 31.35 O ATOM 0 H SER A 11 -2.196 -11.748 -2.156 1.00 33.24 H new ATOM 0 HA SER A 11 -1.776 -12.559 0.624 1.00 65.51 H new ATOM 0 HB2 SER A 11 -0.247 -12.719 -1.974 1.00 12.21 H new ATOM 0 HB3 SER A 11 0.647 -12.795 -0.469 1.00 12.21 H new ATOM 0 HG SER A 11 -0.010 -14.893 -1.207 1.00 31.35 H new ATOM 188 N VAL A 12 -1.503 -9.868 0.781 1.00 70.32 N ATOM 189 CA VAL A 12 -0.997 -8.587 1.257 1.00 3.31 C ATOM 190 C VAL A 12 -1.198 -8.441 2.761 1.00 21.03 C ATOM 191 O VAL A 12 -2.089 -9.049 3.355 1.00 2.33 O ATOM 192 CB VAL A 12 -1.686 -7.410 0.542 1.00 54.13 C ATOM 193 CG1 VAL A 12 -1.173 -7.277 -0.884 1.00 75.01 C ATOM 194 CG2 VAL A 12 -3.197 -7.588 0.559 1.00 11.22 C ATOM 0 H VAL A 12 -2.501 -10.011 0.937 1.00 70.32 H new ATOM 0 HA VAL A 12 0.069 -8.565 1.032 1.00 3.31 H new ATOM 0 HB VAL A 12 -1.445 -6.491 1.077 1.00 54.13 H new ATOM 0 HG11 VAL A 12 -1.671 -6.440 -1.373 1.00 75.01 H new ATOM 0 HG12 VAL A 12 -0.098 -7.100 -0.869 1.00 75.01 H new ATOM 0 HG13 VAL A 12 -1.382 -8.195 -1.433 1.00 75.01 H new ATOM 0 HG21 VAL A 12 -3.668 -6.747 0.050 1.00 11.22 H new ATOM 0 HG22 VAL A 12 -3.460 -8.515 0.049 1.00 11.22 H new ATOM 0 HG23 VAL A 12 -3.547 -7.629 1.590 1.00 11.22 H new ATOM 204 N PRO A 13 -0.351 -7.616 3.394 1.00 12.53 N ATOM 205 CA PRO A 13 -0.416 -7.369 4.838 1.00 74.31 C ATOM 206 C PRO A 13 -1.650 -6.566 5.234 1.00 54.32 C ATOM 207 O PRO A 13 -2.318 -5.976 4.384 1.00 25.22 O ATOM 208 CB PRO A 13 0.857 -6.567 5.119 1.00 72.42 C ATOM 209 CG PRO A 13 1.181 -5.906 3.824 1.00 65.21 C ATOM 210 CD PRO A 13 0.735 -6.858 2.749 1.00 33.43 C ATOM 0 HA PRO A 13 -0.486 -8.296 5.407 1.00 74.31 H new ATOM 0 HB2 PRO A 13 0.696 -5.833 5.909 1.00 72.42 H new ATOM 0 HB3 PRO A 13 1.669 -7.216 5.447 1.00 72.42 H new ATOM 0 HG2 PRO A 13 0.667 -4.949 3.735 1.00 65.21 H new ATOM 0 HG3 PRO A 13 2.249 -5.703 3.746 1.00 65.21 H new ATOM 0 HD2 PRO A 13 0.384 -6.328 1.863 1.00 33.43 H new ATOM 0 HD3 PRO A 13 1.546 -7.512 2.429 1.00 33.43 H new ATOM 218 N ALA A 14 -1.948 -6.546 6.529 1.00 62.41 N ATOM 219 CA ALA A 14 -3.100 -5.813 7.037 1.00 13.11 C ATOM 220 C ALA A 14 -2.920 -4.310 6.851 1.00 32.10 C ATOM 221 O ALA A 14 -3.894 -3.572 6.701 1.00 52.24 O ATOM 222 CB ALA A 14 -3.329 -6.141 8.505 1.00 35.20 C ATOM 0 H ALA A 14 -1.407 -7.030 7.246 1.00 62.41 H new ATOM 0 HA ALA A 14 -3.976 -6.121 6.466 1.00 13.11 H new ATOM 0 HB1 ALA A 14 -4.193 -5.586 8.871 1.00 35.20 H new ATOM 0 HB2 ALA A 14 -3.511 -7.210 8.615 1.00 35.20 H new ATOM 0 HB3 ALA A 14 -2.447 -5.862 9.082 1.00 35.20 H new ATOM 228 N HIS A 15 -1.668 -3.863 6.863 1.00 55.20 N ATOM 229 CA HIS A 15 -1.361 -2.447 6.696 1.00 40.25 C ATOM 230 C HIS A 15 -0.351 -2.239 5.571 1.00 70.51 C ATOM 231 O HIS A 15 0.321 -3.180 5.146 1.00 54.43 O ATOM 232 CB HIS A 15 -0.816 -1.864 8.000 1.00 53.22 C ATOM 233 CG HIS A 15 0.217 -2.727 8.656 1.00 34.04 C ATOM 234 ND1 HIS A 15 -0.095 -3.872 9.358 1.00 33.40 N ATOM 235 CD2 HIS A 15 1.564 -2.608 8.714 1.00 53.43 C ATOM 236 CE1 HIS A 15 1.015 -4.419 9.820 1.00 70.20 C ATOM 237 NE2 HIS A 15 2.036 -3.671 9.442 1.00 21.34 N ATOM 0 H HIS A 15 -0.851 -4.460 6.987 1.00 55.20 H new ATOM 0 HA HIS A 15 -2.284 -1.929 6.433 1.00 40.25 H new ATOM 0 HB2 HIS A 15 -0.384 -0.884 7.798 1.00 53.22 H new ATOM 0 HB3 HIS A 15 -1.643 -1.710 8.693 1.00 53.22 H new ATOM 0 HD2 HIS A 15 2.157 -1.822 8.270 1.00 53.43 H new ATOM 0 HE1 HIS A 15 1.077 -5.324 10.407 1.00 70.20 H new ATOM 0 HE2 HIS A 15 3.016 -3.854 9.656 1.00 21.34 H new ATOM 245 N ARG A 16 -0.250 -1.003 5.093 1.00 21.43 N ATOM 246 CA ARG A 16 0.676 -0.674 4.017 1.00 44.41 C ATOM 247 C ARG A 16 1.865 0.122 4.547 1.00 3.35 C ATOM 248 O ARG A 16 2.164 1.212 4.058 1.00 34.21 O ATOM 249 CB ARG A 16 -0.040 0.125 2.926 1.00 65.10 C ATOM 250 CG ARG A 16 0.789 0.312 1.665 1.00 33.13 C ATOM 251 CD ARG A 16 0.329 -0.619 0.554 1.00 43.42 C ATOM 252 NE ARG A 16 0.605 -0.068 -0.770 1.00 50.43 N ATOM 253 CZ ARG A 16 1.820 -0.007 -1.303 1.00 25.24 C ATOM 254 NH1 ARG A 16 2.867 -0.462 -0.627 1.00 51.23 N ATOM 255 NH2 ARG A 16 1.991 0.508 -2.513 1.00 40.53 N ATOM 0 H ARG A 16 -0.798 -0.213 5.434 1.00 21.43 H new ATOM 0 HA ARG A 16 1.046 -1.607 3.592 1.00 44.41 H new ATOM 0 HB2 ARG A 16 -0.970 -0.381 2.668 1.00 65.10 H new ATOM 0 HB3 ARG A 16 -0.310 1.104 3.322 1.00 65.10 H new ATOM 0 HG2 ARG A 16 0.714 1.346 1.329 1.00 33.13 H new ATOM 0 HG3 ARG A 16 1.839 0.124 1.887 1.00 33.13 H new ATOM 0 HD2 ARG A 16 0.829 -1.582 0.658 1.00 43.42 H new ATOM 0 HD3 ARG A 16 -0.741 -0.803 0.655 1.00 43.42 H new ATOM 0 HE ARG A 16 -0.179 0.290 -1.316 1.00 50.43 H new ATOM 0 HH11 ARG A 16 2.740 -0.860 0.304 1.00 51.23 H new ATOM 0 HH12 ARG A 16 3.799 -0.414 -1.038 1.00 51.23 H new ATOM 0 HH21 ARG A 16 1.189 0.858 -3.036 1.00 40.53 H new ATOM 0 HH22 ARG A 16 2.925 0.554 -2.920 1.00 40.53 H new ATOM 269 N ARG A 17 2.540 -0.429 5.551 1.00 34.50 N ATOM 270 CA ARG A 17 3.694 0.229 6.149 1.00 5.51 C ATOM 271 C ARG A 17 4.484 -0.743 7.020 1.00 4.23 C ATOM 272 O ARG A 17 4.147 -1.923 7.115 1.00 12.12 O ATOM 273 CB ARG A 17 3.247 1.431 6.984 1.00 43.14 C ATOM 274 CG ARG A 17 3.596 2.771 6.357 1.00 11.31 C ATOM 275 CD ARG A 17 5.100 2.945 6.214 1.00 52.00 C ATOM 276 NE ARG A 17 5.470 4.338 5.980 1.00 0.21 N ATOM 277 CZ ARG A 17 6.703 4.731 5.681 1.00 25.43 C ATOM 278 NH1 ARG A 17 7.680 3.840 5.580 1.00 30.51 N ATOM 279 NH2 ARG A 17 6.962 6.017 5.482 1.00 31.15 N ATOM 0 H ARG A 17 2.307 -1.331 5.967 1.00 34.50 H new ATOM 0 HA ARG A 17 4.341 0.575 5.343 1.00 5.51 H new ATOM 0 HB2 ARG A 17 2.168 1.379 7.133 1.00 43.14 H new ATOM 0 HB3 ARG A 17 3.708 1.370 7.970 1.00 43.14 H new ATOM 0 HG2 ARG A 17 3.125 2.849 5.377 1.00 11.31 H new ATOM 0 HG3 ARG A 17 3.192 3.577 6.970 1.00 11.31 H new ATOM 0 HD2 ARG A 17 5.594 2.586 7.117 1.00 52.00 H new ATOM 0 HD3 ARG A 17 5.459 2.331 5.388 1.00 52.00 H new ATOM 0 HE ARG A 17 4.741 5.048 6.050 1.00 0.21 H new ATOM 0 HH11 ARG A 17 7.485 2.850 5.732 1.00 30.51 H new ATOM 0 HH12 ARG A 17 8.626 4.144 5.350 1.00 30.51 H new ATOM 0 HH21 ARG A 17 6.214 6.706 5.559 1.00 31.15 H new ATOM 0 HH22 ARG A 17 7.910 6.317 5.252 1.00 31.15 H new ATOM 293 N VAL A 18 5.538 -0.239 7.655 1.00 44.14 N ATOM 294 CA VAL A 18 6.376 -1.062 8.518 1.00 23.04 C ATOM 295 C VAL A 18 6.026 -0.851 9.987 1.00 12.00 C ATOM 296 O VAL A 18 6.233 -1.735 10.818 1.00 31.04 O ATOM 297 CB VAL A 18 7.871 -0.754 8.309 1.00 31.23 C ATOM 298 CG1 VAL A 18 8.196 0.656 8.778 1.00 25.20 C ATOM 299 CG2 VAL A 18 8.732 -1.778 9.034 1.00 53.10 C ATOM 0 H VAL A 18 5.831 0.736 7.588 1.00 44.14 H new ATOM 0 HA VAL A 18 6.185 -2.100 8.247 1.00 23.04 H new ATOM 0 HB VAL A 18 8.092 -0.817 7.243 1.00 31.23 H new ATOM 0 HG11 VAL A 18 9.256 0.856 8.623 1.00 25.20 H new ATOM 0 HG12 VAL A 18 7.604 1.374 8.210 1.00 25.20 H new ATOM 0 HG13 VAL A 18 7.961 0.750 9.838 1.00 25.20 H new ATOM 0 HG21 VAL A 18 9.785 -1.545 8.876 1.00 53.10 H new ATOM 0 HG22 VAL A 18 8.510 -1.750 10.101 1.00 53.10 H new ATOM 0 HG23 VAL A 18 8.518 -2.774 8.645 1.00 53.10 H new ATOM 309 N ARG A 19 5.493 0.326 10.299 1.00 22.14 N ATOM 310 CA ARG A 19 5.114 0.654 11.668 1.00 21.24 C ATOM 311 C ARG A 19 3.637 1.028 11.749 1.00 71.51 C ATOM 312 O ARG A 19 3.285 2.102 12.234 1.00 52.10 O ATOM 313 CB ARG A 19 5.972 1.805 12.196 1.00 50.31 C ATOM 314 CG ARG A 19 7.368 1.380 12.620 1.00 22.00 C ATOM 315 CD ARG A 19 8.337 2.552 12.602 1.00 20.04 C ATOM 316 NE ARG A 19 9.695 2.145 12.952 1.00 62.30 N ATOM 317 CZ ARG A 19 10.068 1.807 14.182 1.00 52.44 C ATOM 318 NH1 ARG A 19 9.188 1.828 15.174 1.00 44.45 N ATOM 319 NH2 ARG A 19 11.322 1.448 14.421 1.00 65.22 N ATOM 0 H ARG A 19 5.314 1.068 9.622 1.00 22.14 H new ATOM 0 HA ARG A 19 5.282 -0.228 12.286 1.00 21.24 H new ATOM 0 HB2 ARG A 19 6.053 2.570 11.424 1.00 50.31 H new ATOM 0 HB3 ARG A 19 5.467 2.263 13.046 1.00 50.31 H new ATOM 0 HG2 ARG A 19 7.331 0.953 13.622 1.00 22.00 H new ATOM 0 HG3 ARG A 19 7.730 0.597 11.953 1.00 22.00 H new ATOM 0 HD2 ARG A 19 8.339 3.006 11.611 1.00 20.04 H new ATOM 0 HD3 ARG A 19 7.996 3.315 13.301 1.00 20.04 H new ATOM 0 HE ARG A 19 10.396 2.119 12.212 1.00 62.30 H new ATOM 0 HH11 ARG A 19 8.223 2.104 14.994 1.00 44.45 H new ATOM 0 HH12 ARG A 19 9.476 1.568 16.117 1.00 44.45 H new ATOM 0 HH21 ARG A 19 12.001 1.431 13.660 1.00 65.22 H new ATOM 0 HH22 ARG A 19 11.607 1.189 15.365 1.00 65.22 H new ATOM 333 N GLU A 20 2.778 0.133 11.269 1.00 23.13 N ATOM 334 CA GLU A 20 1.340 0.370 11.286 1.00 13.42 C ATOM 335 C GLU A 20 0.612 -0.747 12.028 1.00 24.40 C ATOM 336 O GLU A 20 1.111 -1.868 12.126 1.00 20.53 O ATOM 337 CB GLU A 20 0.802 0.483 9.858 1.00 3.40 C ATOM 338 CG GLU A 20 0.690 1.915 9.362 1.00 54.14 C ATOM 339 CD GLU A 20 -0.076 2.022 8.057 1.00 20.40 C ATOM 340 OE1 GLU A 20 -1.106 1.329 7.916 1.00 1.21 O ATOM 341 OE2 GLU A 20 0.354 2.796 7.178 1.00 43.45 O ATOM 0 H GLU A 20 3.054 -0.762 10.864 1.00 23.13 H new ATOM 0 HA GLU A 20 1.159 1.308 11.810 1.00 13.42 H new ATOM 0 HB2 GLU A 20 1.455 -0.075 9.187 1.00 3.40 H new ATOM 0 HB3 GLU A 20 -0.180 0.013 9.810 1.00 3.40 H new ATOM 0 HG2 GLU A 20 0.194 2.521 10.121 1.00 54.14 H new ATOM 0 HG3 GLU A 20 1.690 2.328 9.227 1.00 54.14 H new ATOM 348 N SER A 21 -0.569 -0.433 12.549 1.00 52.40 N ATOM 349 CA SER A 21 -1.364 -1.408 13.286 1.00 60.11 C ATOM 350 C SER A 21 -2.822 -0.968 13.370 1.00 34.24 C ATOM 351 O SER A 21 -3.309 -0.540 14.417 1.00 23.03 O ATOM 352 CB SER A 21 -0.796 -1.602 14.693 1.00 23.00 C ATOM 353 OG SER A 21 -1.095 -2.895 15.190 1.00 1.23 O ATOM 0 H SER A 21 -0.997 0.490 12.474 1.00 52.40 H new ATOM 0 HA SER A 21 -1.319 -2.356 12.750 1.00 60.11 H new ATOM 0 HB2 SER A 21 0.284 -1.456 14.676 1.00 23.00 H new ATOM 0 HB3 SER A 21 -1.209 -0.847 15.362 1.00 23.00 H new ATOM 0 HG SER A 21 -0.720 -2.994 16.090 1.00 1.23 H new ATOM 359 N PRO A 22 -3.538 -1.076 12.241 1.00 12.41 N ATOM 360 CA PRO A 22 -4.951 -0.695 12.161 1.00 55.45 C ATOM 361 C PRO A 22 -5.854 -1.646 12.939 1.00 63.22 C ATOM 362 O PRO A 22 -5.375 -2.506 13.679 1.00 25.22 O ATOM 363 CB PRO A 22 -5.256 -0.775 10.662 1.00 4.35 C ATOM 364 CG PRO A 22 -4.265 -1.750 10.127 1.00 74.44 C ATOM 365 CD PRO A 22 -3.023 -1.578 10.956 1.00 12.32 C ATOM 0 HA PRO A 22 -5.132 0.288 12.596 1.00 55.45 H new ATOM 0 HB2 PRO A 22 -6.278 -1.110 10.483 1.00 4.35 H new ATOM 0 HB3 PRO A 22 -5.151 0.199 10.184 1.00 4.35 H new ATOM 0 HG2 PRO A 22 -4.643 -2.770 10.199 1.00 74.44 H new ATOM 0 HG3 PRO A 22 -4.060 -1.559 9.074 1.00 74.44 H new ATOM 0 HD2 PRO A 22 -2.488 -2.520 11.078 1.00 12.32 H new ATOM 0 HD3 PRO A 22 -2.329 -0.873 10.498 1.00 12.32 H new ATOM 373 N LEU A 23 -7.161 -1.488 12.767 1.00 53.51 N ATOM 374 CA LEU A 23 -8.131 -2.334 13.453 1.00 15.43 C ATOM 375 C LEU A 23 -8.383 -3.619 12.671 1.00 4.13 C ATOM 376 O LEU A 23 -8.378 -4.712 13.237 1.00 63.33 O ATOM 377 CB LEU A 23 -9.447 -1.578 13.651 1.00 62.21 C ATOM 378 CG LEU A 23 -9.455 -0.522 14.757 1.00 62.22 C ATOM 379 CD1 LEU A 23 -9.013 -1.130 16.079 1.00 61.42 C ATOM 380 CD2 LEU A 23 -8.560 0.650 14.381 1.00 0.04 C ATOM 0 H LEU A 23 -7.574 -0.782 12.158 1.00 53.51 H new ATOM 0 HA LEU A 23 -7.720 -2.598 14.427 1.00 15.43 H new ATOM 0 HB2 LEU A 23 -9.709 -1.092 12.711 1.00 62.21 H new ATOM 0 HB3 LEU A 23 -10.231 -2.304 13.864 1.00 62.21 H new ATOM 0 HG LEU A 23 -10.474 -0.153 14.873 1.00 62.22 H new ATOM 0 HD11 LEU A 23 -9.025 -0.364 16.854 1.00 61.42 H new ATOM 0 HD12 LEU A 23 -9.694 -1.936 16.355 1.00 61.42 H new ATOM 0 HD13 LEU A 23 -8.003 -1.527 15.977 1.00 61.42 H new ATOM 0 HD21 LEU A 23 -8.578 1.392 15.179 1.00 0.04 H new ATOM 0 HD22 LEU A 23 -7.539 0.296 14.237 1.00 0.04 H new ATOM 0 HD23 LEU A 23 -8.921 1.102 13.457 1.00 0.04 H new ATOM 392 N SER A 24 -8.600 -3.479 11.367 1.00 22.44 N ATOM 393 CA SER A 24 -8.854 -4.629 10.507 1.00 33.35 C ATOM 394 C SER A 24 -7.774 -5.691 10.687 1.00 63.33 C ATOM 395 O SER A 24 -8.029 -6.885 10.527 1.00 25.03 O ATOM 396 CB SER A 24 -8.919 -4.193 9.043 1.00 65.05 C ATOM 397 OG SER A 24 -8.564 -5.258 8.177 1.00 2.23 O ATOM 0 H SER A 24 -8.605 -2.581 10.883 1.00 22.44 H new ATOM 0 HA SER A 24 -9.813 -5.060 10.792 1.00 33.35 H new ATOM 0 HB2 SER A 24 -9.926 -3.849 8.807 1.00 65.05 H new ATOM 0 HB3 SER A 24 -8.248 -3.350 8.881 1.00 65.05 H new ATOM 0 HG SER A 24 -8.615 -4.954 7.247 1.00 2.23 H new ATOM 403 N SER A 25 -6.566 -5.247 11.019 1.00 22.33 N ATOM 404 CA SER A 25 -5.444 -6.158 11.217 1.00 72.12 C ATOM 405 C SER A 25 -5.808 -7.261 12.206 1.00 2.03 C ATOM 406 O SER A 25 -5.445 -8.422 12.019 1.00 31.50 O ATOM 407 CB SER A 25 -4.219 -5.391 11.718 1.00 31.00 C ATOM 408 OG SER A 25 -3.022 -6.081 11.404 1.00 22.03 O ATOM 0 H SER A 25 -6.339 -4.262 11.157 1.00 22.33 H new ATOM 0 HA SER A 25 -5.208 -6.618 10.258 1.00 72.12 H new ATOM 0 HB2 SER A 25 -4.199 -4.398 11.269 1.00 31.00 H new ATOM 0 HB3 SER A 25 -4.290 -5.251 12.797 1.00 31.00 H new ATOM 0 HG SER A 25 -2.254 -5.570 11.733 1.00 22.03 H new ATOM 414 N ASP A 26 -6.526 -6.888 13.260 1.00 73.54 N ATOM 415 CA ASP A 26 -6.941 -7.845 14.279 1.00 2.04 C ATOM 416 C ASP A 26 -8.249 -8.524 13.888 1.00 74.24 C ATOM 417 O ASP A 26 -8.529 -9.646 14.310 1.00 3.31 O ATOM 418 CB ASP A 26 -7.099 -7.146 15.630 1.00 13.25 C ATOM 419 CG ASP A 26 -7.479 -8.108 16.739 1.00 11.31 C ATOM 420 OD1 ASP A 26 -8.692 -8.304 16.965 1.00 23.31 O ATOM 421 OD2 ASP A 26 -6.564 -8.665 17.380 1.00 3.41 O ATOM 0 H ASP A 26 -6.832 -5.930 13.431 1.00 73.54 H new ATOM 0 HA ASP A 26 -6.168 -8.609 14.361 1.00 2.04 H new ATOM 0 HB2 ASP A 26 -6.165 -6.648 15.889 1.00 13.25 H new ATOM 0 HB3 ASP A 26 -7.861 -6.371 15.548 1.00 13.25 H new ATOM 426 N ALA A 27 -9.048 -7.836 13.078 1.00 30.22 N ATOM 427 CA ALA A 27 -10.326 -8.373 12.629 1.00 74.32 C ATOM 428 C ALA A 27 -10.134 -9.672 11.853 1.00 40.34 C ATOM 429 O ALA A 27 -11.058 -10.476 11.731 1.00 15.04 O ATOM 430 CB ALA A 27 -11.058 -7.349 11.774 1.00 12.14 C ATOM 0 H ALA A 27 -8.832 -6.906 12.720 1.00 30.22 H new ATOM 0 HA ALA A 27 -10.929 -8.592 13.510 1.00 74.32 H new ATOM 0 HB1 ALA A 27 -12.011 -7.764 11.446 1.00 12.14 H new ATOM 0 HB2 ALA A 27 -11.237 -6.447 12.360 1.00 12.14 H new ATOM 0 HB3 ALA A 27 -10.451 -7.101 10.903 1.00 12.14 H new ATOM 436 N ILE A 28 -8.929 -9.869 11.329 1.00 70.34 N ATOM 437 CA ILE A 28 -8.616 -11.071 10.565 1.00 55.55 C ATOM 438 C ILE A 28 -8.870 -12.328 11.389 1.00 74.01 C ATOM 439 O ILE A 28 -9.125 -13.401 10.842 1.00 65.33 O ATOM 440 CB ILE A 28 -7.152 -11.070 10.088 1.00 2.43 C ATOM 441 CG1 ILE A 28 -6.870 -9.829 9.238 1.00 2.04 C ATOM 442 CG2 ILE A 28 -6.850 -12.337 9.302 1.00 3.33 C ATOM 443 CD1 ILE A 28 -7.741 -9.731 8.005 1.00 4.54 C ATOM 0 H ILE A 28 -8.154 -9.212 11.419 1.00 70.34 H new ATOM 0 HA ILE A 28 -9.273 -11.071 9.695 1.00 55.55 H new ATOM 0 HB ILE A 28 -6.501 -11.044 10.962 1.00 2.43 H new ATOM 0 HG12 ILE A 28 -7.018 -8.939 9.849 1.00 2.04 H new ATOM 0 HG13 ILE A 28 -5.823 -9.837 8.934 1.00 2.04 H new ATOM 0 HG21 ILE A 28 -5.811 -12.321 8.972 1.00 3.33 H new ATOM 0 HG22 ILE A 28 -7.016 -13.207 9.937 1.00 3.33 H new ATOM 0 HG23 ILE A 28 -7.506 -12.391 8.433 1.00 3.33 H new ATOM 0 HD11 ILE A 28 -7.486 -8.828 7.451 1.00 4.54 H new ATOM 0 HD12 ILE A 28 -7.576 -10.603 7.373 1.00 4.54 H new ATOM 0 HD13 ILE A 28 -8.789 -9.691 8.302 1.00 4.54 H new ATOM 455 N PHE A 29 -8.802 -12.188 12.709 1.00 42.44 N ATOM 456 CA PHE A 29 -9.025 -13.312 13.610 1.00 72.13 C ATOM 457 C PHE A 29 -10.463 -13.323 14.120 1.00 52.10 C ATOM 458 O PHE A 29 -10.892 -14.266 14.785 1.00 64.42 O ATOM 459 CB PHE A 29 -8.054 -13.248 14.790 1.00 23.01 C ATOM 460 CG PHE A 29 -7.777 -14.587 15.412 1.00 1.11 C ATOM 461 CD1 PHE A 29 -6.745 -15.384 14.943 1.00 54.25 C ATOM 462 CD2 PHE A 29 -8.549 -15.049 16.466 1.00 2.30 C ATOM 463 CE1 PHE A 29 -6.488 -16.616 15.513 1.00 63.21 C ATOM 464 CE2 PHE A 29 -8.296 -16.280 17.041 1.00 44.14 C ATOM 465 CZ PHE A 29 -7.265 -17.065 16.563 1.00 63.23 C ATOM 0 H PHE A 29 -8.594 -11.307 13.178 1.00 42.44 H new ATOM 0 HA PHE A 29 -8.848 -14.232 13.053 1.00 72.13 H new ATOM 0 HB2 PHE A 29 -7.114 -12.811 14.453 1.00 23.01 H new ATOM 0 HB3 PHE A 29 -8.461 -12.581 15.550 1.00 23.01 H new ATOM 0 HD1 PHE A 29 -6.134 -15.038 14.122 1.00 54.25 H new ATOM 0 HD2 PHE A 29 -9.358 -14.440 16.842 1.00 2.30 H new ATOM 0 HE1 PHE A 29 -5.680 -17.227 15.138 1.00 63.21 H new ATOM 0 HE2 PHE A 29 -8.904 -16.628 17.863 1.00 44.14 H new ATOM 0 HZ PHE A 29 -7.067 -18.028 17.009 1.00 63.23 H new ATOM 475 N LYS A 30 -11.204 -12.266 13.804 1.00 34.25 N ATOM 476 CA LYS A 30 -12.595 -12.152 14.229 1.00 4.10 C ATOM 477 C LYS A 30 -13.400 -13.371 13.790 1.00 44.22 C ATOM 478 O LYS A 30 -14.425 -13.696 14.387 1.00 10.04 O ATOM 479 CB LYS A 30 -13.222 -10.879 13.655 1.00 63.40 C ATOM 480 CG LYS A 30 -13.802 -11.062 12.263 1.00 13.24 C ATOM 481 CD LYS A 30 -15.278 -11.421 12.317 1.00 1.44 C ATOM 482 CE LYS A 30 -16.154 -10.177 12.326 1.00 22.14 C ATOM 483 NZ LYS A 30 -17.601 -10.517 12.233 1.00 64.22 N ATOM 0 H LYS A 30 -10.865 -11.476 13.255 1.00 34.25 H new ATOM 0 HA LYS A 30 -12.613 -12.100 15.318 1.00 4.10 H new ATOM 0 HB2 LYS A 30 -14.010 -10.538 14.326 1.00 63.40 H new ATOM 0 HB3 LYS A 30 -12.467 -10.094 13.625 1.00 63.40 H new ATOM 0 HG2 LYS A 30 -13.670 -10.144 11.689 1.00 13.24 H new ATOM 0 HG3 LYS A 30 -13.255 -11.846 11.740 1.00 13.24 H new ATOM 0 HD2 LYS A 30 -15.534 -12.042 11.458 1.00 1.44 H new ATOM 0 HD3 LYS A 30 -15.477 -12.014 13.210 1.00 1.44 H new ATOM 0 HE2 LYS A 30 -15.972 -9.611 13.240 1.00 22.14 H new ATOM 0 HE3 LYS A 30 -15.878 -9.532 11.491 1.00 22.14 H new ATOM 0 HZ1 LYS A 30 -18.139 -9.929 12.901 1.00 64.22 H new ATOM 0 HZ2 LYS A 30 -17.938 -10.339 11.265 1.00 64.22 H new ATOM 0 HZ3 LYS A 30 -17.738 -11.521 12.468 1.00 64.22 H new ATOM 497 N GLN A 31 -12.927 -14.041 12.744 1.00 51.23 N ATOM 498 CA GLN A 31 -13.604 -15.224 12.226 1.00 23.21 C ATOM 499 C GLN A 31 -13.757 -16.283 13.313 1.00 1.23 C ATOM 500 O GLN A 31 -14.666 -17.111 13.263 1.00 20.20 O ATOM 501 CB GLN A 31 -12.830 -15.802 11.040 1.00 24.42 C ATOM 502 CG GLN A 31 -11.414 -16.232 11.389 1.00 22.11 C ATOM 503 CD GLN A 31 -10.721 -16.945 10.244 1.00 15.03 C ATOM 504 OE1 GLN A 31 -10.771 -16.497 9.098 1.00 24.04 O ATOM 505 NE2 GLN A 31 -10.071 -18.062 10.549 1.00 43.31 N ATOM 0 H GLN A 31 -12.078 -13.785 12.239 1.00 51.23 H new ATOM 0 HA GLN A 31 -14.598 -14.926 11.892 1.00 23.21 H new ATOM 0 HB2 GLN A 31 -13.374 -16.660 10.645 1.00 24.42 H new ATOM 0 HB3 GLN A 31 -12.789 -15.057 10.246 1.00 24.42 H new ATOM 0 HG2 GLN A 31 -10.831 -15.355 11.672 1.00 22.11 H new ATOM 0 HG3 GLN A 31 -11.442 -16.890 12.258 1.00 22.11 H new ATOM 0 HE21 GLN A 31 -10.056 -18.396 11.513 1.00 43.31 H new ATOM 0 HE22 GLN A 31 -9.587 -18.586 9.820 1.00 43.31 H new ATOM 514 N SER A 32 -12.862 -16.250 14.295 1.00 5.52 N ATOM 515 CA SER A 32 -12.895 -17.209 15.393 1.00 42.02 C ATOM 516 C SER A 32 -14.240 -17.167 16.111 1.00 52.51 C ATOM 517 O SER A 32 -14.670 -18.154 16.707 1.00 32.43 O ATOM 518 CB SER A 32 -11.765 -16.921 16.384 1.00 35.20 C ATOM 519 OG SER A 32 -11.853 -17.768 17.517 1.00 14.20 O ATOM 0 H SER A 32 -12.105 -15.569 14.353 1.00 5.52 H new ATOM 0 HA SER A 32 -12.757 -18.206 14.976 1.00 42.02 H new ATOM 0 HB2 SER A 32 -10.802 -17.063 15.894 1.00 35.20 H new ATOM 0 HB3 SER A 32 -11.811 -15.879 16.700 1.00 35.20 H new ATOM 0 HG SER A 32 -11.119 -17.566 18.134 1.00 14.20 H new ATOM 525 N HIS A 33 -14.901 -16.015 16.049 1.00 2.41 N ATOM 526 CA HIS A 33 -16.198 -15.842 16.693 1.00 53.13 C ATOM 527 C HIS A 33 -17.165 -16.944 16.271 1.00 70.33 C ATOM 528 O HIS A 33 -17.739 -17.635 17.113 1.00 30.40 O ATOM 529 CB HIS A 33 -16.785 -14.473 16.346 1.00 22.14 C ATOM 530 CG HIS A 33 -17.278 -14.372 14.936 1.00 71.32 C ATOM 531 ND1 HIS A 33 -16.776 -15.139 13.906 1.00 24.51 N ATOM 532 CD2 HIS A 33 -18.236 -13.589 14.387 1.00 61.23 C ATOM 533 CE1 HIS A 33 -17.402 -14.831 12.784 1.00 24.44 C ATOM 534 NE2 HIS A 33 -18.293 -13.893 13.049 1.00 71.42 N ATOM 0 H HIS A 33 -14.560 -15.188 15.559 1.00 2.41 H new ATOM 0 HA HIS A 33 -16.052 -15.904 17.771 1.00 53.13 H new ATOM 0 HB2 HIS A 33 -17.609 -14.257 17.026 1.00 22.14 H new ATOM 0 HB3 HIS A 33 -16.026 -13.709 16.512 1.00 22.14 H new ATOM 0 HD2 HIS A 33 -18.843 -12.861 14.905 1.00 61.23 H new ATOM 0 HE1 HIS A 33 -17.217 -15.271 11.815 1.00 24.44 H new ATOM 0 HE2 HIS A 33 -18.922 -13.464 12.370 1.00 71.42 H new TER 542 HIS A 33