USER MOD reduce.3.24.130724 H: found=0, std=0, add=510, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 507 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 SER OG : rot 90:sc= 0.84 USER MOD Set 1.2: A 33 THR OG1 : rot -43:sc= 1.08 USER MOD Set 1.3: A 59 SER OG : rot -143:sc= 0.958 USER MOD Single : A 1 GLY N :NH3+ -141:sc= 0.0644 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -169:sc= -0.0262 (180deg=-0.169) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 180:sc=-0.00332 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0.744 (180deg=0.744) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HE2:sc= 0.783 K(o=0.78,f=-2.4!) USER MOD Single : A 51 HIS : no HD1:sc= -0.031 X(o=-0.031,f=0) USER MOD Single : A 56 HIS : no HE2:sc= 0.215 K(o=0.21,f=-2.4!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 167:sc=-0.00515 (180deg=-0.226) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.316 13.124 -9.976 1.00 61.88 N ATOM 2 CA GLY A 1 -27.751 13.230 -8.574 1.00 61.68 C ATOM 3 C GLY A 1 -27.850 11.864 -7.930 1.00 61.00 C ATOM 4 O GLY A 1 -27.144 10.949 -8.341 1.00 60.49 O ATOM 0 H1 GLY A 1 -26.658 13.899 -10.195 1.00 61.88 H new ATOM 0 H2 GLY A 1 -26.838 12.212 -10.123 1.00 61.88 H new ATOM 0 H3 GLY A 1 -28.144 13.186 -10.602 1.00 61.88 H new ATOM 0 HA2 GLY A 1 -27.047 13.848 -8.017 1.00 61.68 H new ATOM 0 HA3 GLY A 1 -28.719 13.729 -8.527 1.00 61.68 H new ATOM 10 N SER A 2 -28.707 11.719 -6.915 1.00 61.05 N ATOM 11 CA SER A 2 -28.924 10.480 -6.137 1.00 60.56 C ATOM 12 C SER A 2 -27.657 9.860 -5.510 1.00 59.23 C ATOM 13 O SER A 2 -27.623 8.656 -5.224 1.00 58.77 O ATOM 14 CB SER A 2 -29.718 9.433 -6.942 1.00 60.75 C ATOM 15 OG SER A 2 -30.893 9.988 -7.510 1.00 61.60 O ATOM 0 H SER A 2 -29.295 12.488 -6.594 1.00 61.05 H new ATOM 0 HA SER A 2 -29.523 10.803 -5.286 1.00 60.56 H new ATOM 0 HB2 SER A 2 -29.088 9.028 -7.734 1.00 60.75 H new ATOM 0 HB3 SER A 2 -29.987 8.601 -6.291 1.00 60.75 H new ATOM 0 HG SER A 2 -31.370 9.297 -8.014 1.00 61.60 H new ATOM 21 N PHE A 3 -26.597 10.650 -5.297 1.00 58.65 N ATOM 22 CA PHE A 3 -25.251 10.137 -5.016 1.00 57.44 C ATOM 23 C PHE A 3 -25.138 9.498 -3.621 1.00 56.47 C ATOM 24 O PHE A 3 -25.400 10.141 -2.599 1.00 56.58 O ATOM 25 CB PHE A 3 -24.216 11.257 -5.231 1.00 57.47 C ATOM 26 CG PHE A 3 -22.773 10.906 -4.879 1.00 56.98 C ATOM 27 CD1 PHE A 3 -22.216 9.665 -5.247 1.00 56.53 C ATOM 28 CD2 PHE A 3 -21.979 11.833 -4.178 1.00 57.06 C ATOM 29 CE1 PHE A 3 -20.903 9.336 -4.868 1.00 56.17 C ATOM 30 CE2 PHE A 3 -20.657 11.512 -3.816 1.00 56.70 C ATOM 31 CZ PHE A 3 -20.121 10.257 -4.152 1.00 56.25 C ATOM 0 H PHE A 3 -26.650 11.668 -5.315 1.00 58.65 H new ATOM 0 HA PHE A 3 -25.042 9.330 -5.718 1.00 57.44 H new ATOM 0 HB2 PHE A 3 -24.251 11.562 -6.277 1.00 57.47 H new ATOM 0 HB3 PHE A 3 -24.515 12.121 -4.637 1.00 57.47 H new ATOM 0 HD1 PHE A 3 -22.801 8.963 -5.823 1.00 56.53 H new ATOM 0 HD2 PHE A 3 -22.387 12.798 -3.916 1.00 57.06 H new ATOM 0 HE1 PHE A 3 -20.494 8.371 -5.128 1.00 56.17 H new ATOM 0 HE2 PHE A 3 -20.055 12.230 -3.280 1.00 56.70 H new ATOM 0 HZ PHE A 3 -19.113 10.002 -3.861 1.00 56.25 H new ATOM 41 N THR A 4 -24.707 8.235 -3.568 1.00 55.59 N ATOM 42 CA THR A 4 -24.468 7.470 -2.331 1.00 54.61 C ATOM 43 C THR A 4 -23.101 7.845 -1.742 1.00 53.84 C ATOM 44 O THR A 4 -22.144 7.068 -1.751 1.00 53.40 O ATOM 45 CB THR A 4 -24.649 5.957 -2.561 1.00 54.07 C ATOM 46 OG1 THR A 4 -25.902 5.716 -3.176 1.00 54.82 O ATOM 47 CG2 THR A 4 -24.684 5.163 -1.254 1.00 53.93 C ATOM 0 H THR A 4 -24.507 7.695 -4.410 1.00 55.59 H new ATOM 0 HA THR A 4 -25.219 7.738 -1.588 1.00 54.61 H new ATOM 0 HB THR A 4 -23.802 5.643 -3.171 1.00 54.07 H new ATOM 0 HG1 THR A 4 -26.015 4.754 -3.323 1.00 54.82 H new ATOM 0 HG21 THR A 4 -24.813 4.104 -1.475 1.00 53.93 H new ATOM 0 HG22 THR A 4 -23.748 5.309 -0.714 1.00 53.93 H new ATOM 0 HG23 THR A 4 -25.515 5.509 -0.640 1.00 53.93 H new ATOM 55 N MET A 5 -23.015 9.100 -1.296 1.00 53.76 N ATOM 56 CA MET A 5 -21.817 9.791 -0.806 1.00 53.17 C ATOM 57 C MET A 5 -21.182 9.155 0.451 1.00 52.13 C ATOM 58 O MET A 5 -21.855 8.402 1.159 1.00 51.93 O ATOM 59 CB MET A 5 -22.180 11.274 -0.588 1.00 53.73 C ATOM 60 CG MET A 5 -23.240 11.513 0.497 1.00 54.75 C ATOM 61 SD MET A 5 -23.956 13.182 0.469 1.00 55.72 S ATOM 62 CE MET A 5 -22.606 14.151 1.197 1.00 55.59 C ATOM 0 H MET A 5 -23.837 9.703 -1.265 1.00 53.76 H new ATOM 0 HA MET A 5 -21.037 9.695 -1.561 1.00 53.17 H new ATOM 0 HB2 MET A 5 -21.276 11.822 -0.323 1.00 53.73 H new ATOM 0 HB3 MET A 5 -22.540 11.690 -1.529 1.00 53.73 H new ATOM 0 HG2 MET A 5 -24.040 10.783 0.377 1.00 54.75 H new ATOM 0 HG3 MET A 5 -22.792 11.337 1.475 1.00 54.75 H new ATOM 0 HE1 MET A 5 -22.897 15.200 1.247 1.00 55.59 H new ATOM 0 HE2 MET A 5 -22.396 13.785 2.202 1.00 55.59 H new ATOM 0 HE3 MET A 5 -21.713 14.051 0.580 1.00 55.59 H new ATOM 72 N PRO A 6 -19.906 9.463 0.772 1.00 51.55 N ATOM 73 CA PRO A 6 -19.199 8.853 1.899 1.00 50.57 C ATOM 74 C PRO A 6 -19.947 8.936 3.237 1.00 50.61 C ATOM 75 O PRO A 6 -20.606 9.934 3.552 1.00 51.34 O ATOM 76 CB PRO A 6 -17.826 9.529 1.956 1.00 50.28 C ATOM 77 CG PRO A 6 -17.576 9.891 0.494 1.00 50.92 C ATOM 78 CD PRO A 6 -18.970 10.270 -0.003 1.00 51.81 C ATOM 0 HA PRO A 6 -19.112 7.779 1.736 1.00 50.57 H new ATOM 0 HB2 PRO A 6 -17.834 10.411 2.597 1.00 50.28 H new ATOM 0 HB3 PRO A 6 -17.059 8.859 2.345 1.00 50.28 H new ATOM 0 HG2 PRO A 6 -16.873 10.718 0.397 1.00 50.92 H new ATOM 0 HG3 PRO A 6 -17.161 9.052 -0.065 1.00 50.92 H new ATOM 0 HD2 PRO A 6 -19.160 11.334 0.141 1.00 51.81 H new ATOM 0 HD3 PRO A 6 -19.072 10.069 -1.070 1.00 51.81 H new ATOM 86 N GLY A 7 -19.863 7.865 4.025 1.00 49.97 N ATOM 87 CA GLY A 7 -20.652 7.685 5.248 1.00 50.16 C ATOM 88 C GLY A 7 -22.099 7.233 5.020 1.00 50.91 C ATOM 89 O GLY A 7 -22.837 7.092 5.996 1.00 51.28 O ATOM 0 H GLY A 7 -19.236 7.084 3.831 1.00 49.97 H new ATOM 0 HA2 GLY A 7 -20.153 6.951 5.881 1.00 50.16 H new ATOM 0 HA3 GLY A 7 -20.663 8.626 5.798 1.00 50.16 H new ATOM 93 N LEU A 8 -22.520 6.976 3.777 1.00 51.24 N ATOM 94 CA LEU A 8 -23.690 6.149 3.461 1.00 51.90 C ATOM 95 C LEU A 8 -23.222 4.699 3.255 1.00 51.09 C ATOM 96 O LEU A 8 -23.075 4.207 2.133 1.00 51.05 O ATOM 97 CB LEU A 8 -24.483 6.744 2.280 1.00 52.84 C ATOM 98 CG LEU A 8 -25.016 8.172 2.527 1.00 53.62 C ATOM 99 CD1 LEU A 8 -25.833 8.633 1.320 1.00 54.33 C ATOM 100 CD2 LEU A 8 -25.914 8.268 3.763 1.00 54.23 C ATOM 0 H LEU A 8 -22.050 7.342 2.949 1.00 51.24 H new ATOM 0 HA LEU A 8 -24.400 6.141 4.288 1.00 51.90 H new ATOM 0 HB2 LEU A 8 -23.844 6.755 1.397 1.00 52.84 H new ATOM 0 HB3 LEU A 8 -25.325 6.089 2.056 1.00 52.84 H new ATOM 0 HG LEU A 8 -24.142 8.803 2.687 1.00 53.62 H new ATOM 0 HD11 LEU A 8 -26.208 9.641 1.498 1.00 54.33 H new ATOM 0 HD12 LEU A 8 -25.202 8.632 0.431 1.00 54.33 H new ATOM 0 HD13 LEU A 8 -26.673 7.955 1.169 1.00 54.33 H new ATOM 0 HD21 LEU A 8 -26.258 9.295 3.884 1.00 54.23 H new ATOM 0 HD22 LEU A 8 -26.774 7.610 3.640 1.00 54.23 H new ATOM 0 HD23 LEU A 8 -25.351 7.967 4.646 1.00 54.23 H new ATOM 112 N VAL A 9 -22.920 4.047 4.379 1.00 50.49 N ATOM 113 CA VAL A 9 -22.393 2.697 4.531 1.00 49.75 C ATOM 114 C VAL A 9 -23.096 2.026 5.706 1.00 50.03 C ATOM 115 O VAL A 9 -23.453 2.664 6.699 1.00 50.40 O ATOM 116 CB VAL A 9 -20.873 2.686 4.807 1.00 48.71 C ATOM 117 CG1 VAL A 9 -20.066 2.813 3.512 1.00 48.57 C ATOM 118 CG2 VAL A 9 -20.398 3.802 5.748 1.00 48.45 C ATOM 0 H VAL A 9 -23.051 4.494 5.286 1.00 50.49 H new ATOM 0 HA VAL A 9 -22.571 2.166 3.596 1.00 49.75 H new ATOM 0 HB VAL A 9 -20.700 1.725 5.291 1.00 48.71 H new ATOM 0 HG11 VAL A 9 -19.001 2.802 3.744 1.00 48.57 H new ATOM 0 HG12 VAL A 9 -20.302 1.978 2.853 1.00 48.57 H new ATOM 0 HG13 VAL A 9 -20.319 3.750 3.016 1.00 48.57 H new ATOM 0 HG21 VAL A 9 -19.320 3.724 5.890 1.00 48.45 H new ATOM 0 HG22 VAL A 9 -20.637 4.772 5.312 1.00 48.45 H new ATOM 0 HG23 VAL A 9 -20.899 3.704 6.711 1.00 48.45 H new ATOM 128 N ASP A 10 -23.209 0.710 5.619 1.00 49.89 N ATOM 129 CA ASP A 10 -23.506 -0.146 6.773 1.00 49.97 C ATOM 130 C ASP A 10 -22.317 -0.165 7.746 1.00 48.99 C ATOM 131 O ASP A 10 -21.170 -0.418 7.362 1.00 48.22 O ATOM 132 CB ASP A 10 -23.911 -1.570 6.363 1.00 50.39 C ATOM 133 CG ASP A 10 -24.278 -2.436 7.580 1.00 51.09 C ATOM 134 OD1 ASP A 10 -25.015 -1.957 8.476 1.00 51.83 O ATOM 135 OD2 ASP A 10 -23.839 -3.609 7.654 1.00 51.00 O ATOM 0 H ASP A 10 -23.098 0.196 4.745 1.00 49.89 H new ATOM 0 HA ASP A 10 -24.369 0.285 7.282 1.00 49.97 H new ATOM 0 HB2 ASP A 10 -24.760 -1.524 5.681 1.00 50.39 H new ATOM 0 HB3 ASP A 10 -23.091 -2.038 5.819 1.00 50.39 H new ATOM 140 N SER A 11 -22.611 0.130 9.009 1.00 49.11 N ATOM 141 CA SER A 11 -21.642 0.277 10.098 1.00 48.36 C ATOM 142 C SER A 11 -21.023 -1.042 10.579 1.00 47.72 C ATOM 143 O SER A 11 -21.618 -2.117 10.450 1.00 48.23 O ATOM 144 CB SER A 11 -22.263 1.072 11.250 1.00 49.16 C ATOM 145 OG SER A 11 -22.664 2.344 10.764 1.00 49.65 O ATOM 0 H SER A 11 -23.571 0.280 9.318 1.00 49.11 H new ATOM 0 HA SER A 11 -20.800 0.836 9.689 1.00 48.36 H new ATOM 0 HB2 SER A 11 -23.120 0.537 11.659 1.00 49.16 H new ATOM 0 HB3 SER A 11 -21.543 1.187 12.060 1.00 49.16 H new ATOM 0 HG SER A 11 -23.065 2.861 11.493 1.00 49.65 H new ATOM 151 N ASN A 12 -19.815 -0.930 11.138 1.00 46.66 N ATOM 152 CA ASN A 12 -18.970 -1.993 11.695 1.00 45.97 C ATOM 153 C ASN A 12 -18.852 -3.226 10.769 1.00 45.70 C ATOM 154 O ASN A 12 -19.476 -4.258 11.038 1.00 46.41 O ATOM 155 CB ASN A 12 -19.410 -2.271 13.142 1.00 46.41 C ATOM 156 CG ASN A 12 -19.232 -1.022 13.990 1.00 46.23 C ATOM 157 OD1 ASN A 12 -18.122 -0.549 14.195 1.00 45.41 O ATOM 158 ND2 ASN A 12 -20.302 -0.396 14.418 1.00 47.06 N ATOM 0 H ASN A 12 -19.365 -0.019 11.220 1.00 46.66 H new ATOM 0 HA ASN A 12 -17.934 -1.658 11.744 1.00 45.97 H new ATOM 0 HB2 ASN A 12 -20.453 -2.586 13.159 1.00 46.41 H new ATOM 0 HB3 ASN A 12 -18.823 -3.090 13.558 1.00 46.41 H new ATOM 0 HD21 ASN A 12 -20.209 0.486 14.922 1.00 47.06 H new ATOM 0 HD22 ASN A 12 -21.227 -0.791 14.247 1.00 47.06 H new ATOM 165 N PRO A 13 -18.103 -3.099 9.651 1.00 44.82 N ATOM 166 CA PRO A 13 -18.026 -4.115 8.604 1.00 44.67 C ATOM 167 C PRO A 13 -17.047 -5.257 8.908 1.00 43.74 C ATOM 168 O PRO A 13 -16.121 -5.122 9.719 1.00 42.81 O ATOM 169 CB PRO A 13 -17.643 -3.352 7.334 1.00 44.18 C ATOM 170 CG PRO A 13 -16.745 -2.243 7.875 1.00 43.38 C ATOM 171 CD PRO A 13 -17.396 -1.899 9.215 1.00 44.14 C ATOM 0 HA PRO A 13 -18.982 -4.630 8.507 1.00 44.67 H new ATOM 0 HB2 PRO A 13 -17.118 -3.988 6.621 1.00 44.18 H new ATOM 0 HB3 PRO A 13 -18.518 -2.952 6.821 1.00 44.18 H new ATOM 0 HG2 PRO A 13 -15.716 -2.581 8.001 1.00 43.38 H new ATOM 0 HG3 PRO A 13 -16.718 -1.383 7.206 1.00 43.38 H new ATOM 0 HD2 PRO A 13 -16.644 -1.604 9.947 1.00 44.14 H new ATOM 0 HD3 PRO A 13 -18.084 -1.060 9.108 1.00 44.14 H new ATOM 179 N ALA A 14 -17.243 -6.380 8.216 1.00 44.08 N ATOM 180 CA ALA A 14 -16.412 -7.577 8.330 1.00 43.44 C ATOM 181 C ALA A 14 -14.991 -7.401 7.725 1.00 41.84 C ATOM 182 O ALA A 14 -14.820 -6.647 6.757 1.00 41.32 O ATOM 183 CB ALA A 14 -17.163 -8.745 7.678 1.00 44.50 C ATOM 0 H ALA A 14 -18.003 -6.484 7.544 1.00 44.08 H new ATOM 0 HA ALA A 14 -16.241 -7.779 9.387 1.00 43.44 H new ATOM 0 HB1 ALA A 14 -16.561 -9.651 7.751 1.00 44.50 H new ATOM 0 HB2 ALA A 14 -18.113 -8.898 8.190 1.00 44.50 H new ATOM 0 HB3 ALA A 14 -17.350 -8.517 6.629 1.00 44.50 H new ATOM 189 N PRO A 15 -13.974 -8.110 8.257 1.00 41.16 N ATOM 190 CA PRO A 15 -12.595 -8.079 7.758 1.00 39.74 C ATOM 191 C PRO A 15 -12.384 -8.950 6.496 1.00 39.52 C ATOM 192 O PRO A 15 -13.236 -9.795 6.178 1.00 40.51 O ATOM 193 CB PRO A 15 -11.754 -8.586 8.936 1.00 39.44 C ATOM 194 CG PRO A 15 -12.680 -9.594 9.616 1.00 40.68 C ATOM 195 CD PRO A 15 -14.053 -8.946 9.452 1.00 41.78 C ATOM 0 HA PRO A 15 -12.315 -7.076 7.437 1.00 39.74 H new ATOM 0 HB2 PRO A 15 -10.828 -9.053 8.599 1.00 39.44 H new ATOM 0 HB3 PRO A 15 -11.475 -7.776 9.610 1.00 39.44 H new ATOM 0 HG2 PRO A 15 -12.634 -10.573 9.139 1.00 40.68 H new ATOM 0 HG3 PRO A 15 -12.422 -9.738 10.665 1.00 40.68 H new ATOM 0 HD2 PRO A 15 -14.830 -9.703 9.346 1.00 41.78 H new ATOM 0 HD3 PRO A 15 -14.308 -8.349 10.328 1.00 41.78 H new ATOM 203 N PRO A 16 -11.247 -8.799 5.782 1.00 38.37 N ATOM 204 CA PRO A 16 -10.818 -9.722 4.727 1.00 38.17 C ATOM 205 C PRO A 16 -10.594 -11.142 5.270 1.00 38.47 C ATOM 206 O PRO A 16 -10.228 -11.335 6.430 1.00 38.46 O ATOM 207 CB PRO A 16 -9.540 -9.118 4.138 1.00 36.92 C ATOM 208 CG PRO A 16 -8.962 -8.315 5.301 1.00 36.32 C ATOM 209 CD PRO A 16 -10.222 -7.781 5.981 1.00 37.28 C ATOM 0 HA PRO A 16 -11.584 -9.833 3.960 1.00 38.17 H new ATOM 0 HB2 PRO A 16 -8.849 -9.890 3.800 1.00 36.92 H new ATOM 0 HB3 PRO A 16 -9.754 -8.483 3.278 1.00 36.92 H new ATOM 0 HG2 PRO A 16 -8.370 -8.938 5.972 1.00 36.32 H new ATOM 0 HG3 PRO A 16 -8.312 -7.510 4.957 1.00 36.32 H new ATOM 0 HD2 PRO A 16 -10.048 -7.605 7.042 1.00 37.28 H new ATOM 0 HD3 PRO A 16 -10.527 -6.829 5.546 1.00 37.28 H new ATOM 217 N GLU A 17 -10.849 -12.153 4.438 1.00 38.89 N ATOM 218 CA GLU A 17 -11.221 -13.491 4.925 1.00 39.72 C ATOM 219 C GLU A 17 -10.108 -14.556 4.974 1.00 39.15 C ATOM 220 O GLU A 17 -10.326 -15.608 5.584 1.00 39.82 O ATOM 221 CB GLU A 17 -12.489 -13.967 4.201 1.00 41.18 C ATOM 222 CG GLU A 17 -12.347 -14.143 2.684 1.00 41.12 C ATOM 223 CD GLU A 17 -13.713 -14.490 2.084 1.00 42.70 C ATOM 224 OE1 GLU A 17 -14.086 -15.689 2.086 1.00 43.49 O ATOM 225 OE2 GLU A 17 -14.453 -13.571 1.652 1.00 43.26 O ATOM 0 H GLU A 17 -10.806 -12.075 3.422 1.00 38.89 H new ATOM 0 HA GLU A 17 -11.427 -13.364 5.988 1.00 39.72 H new ATOM 0 HB2 GLU A 17 -12.800 -14.918 4.634 1.00 41.18 H new ATOM 0 HB3 GLU A 17 -13.289 -13.252 4.395 1.00 41.18 H new ATOM 0 HG2 GLU A 17 -11.962 -13.228 2.235 1.00 41.12 H new ATOM 0 HG3 GLU A 17 -11.629 -14.933 2.464 1.00 41.12 H new ATOM 232 N SER A 18 -8.916 -14.312 4.422 1.00 38.07 N ATOM 233 CA SER A 18 -7.731 -15.165 4.645 1.00 37.62 C ATOM 234 C SER A 18 -6.426 -14.400 4.897 1.00 36.25 C ATOM 235 O SER A 18 -5.640 -14.848 5.736 1.00 36.08 O ATOM 236 CB SER A 18 -7.570 -16.213 3.531 1.00 37.94 C ATOM 237 OG SER A 18 -7.361 -15.654 2.245 1.00 37.61 O ATOM 0 H SER A 18 -8.739 -13.518 3.806 1.00 38.07 H new ATOM 0 HA SER A 18 -7.933 -15.685 5.581 1.00 37.62 H new ATOM 0 HB2 SER A 18 -6.730 -16.863 3.775 1.00 37.94 H new ATOM 0 HB3 SER A 18 -8.461 -16.840 3.504 1.00 37.94 H new ATOM 0 HG SER A 18 -7.265 -16.374 1.587 1.00 37.61 H new ATOM 243 N GLN A 19 -6.202 -13.245 4.256 1.00 35.41 N ATOM 244 CA GLN A 19 -5.013 -12.381 4.414 1.00 34.16 C ATOM 245 C GLN A 19 -3.684 -13.166 4.282 1.00 33.39 C ATOM 246 O GLN A 19 -3.054 -13.556 5.269 1.00 33.24 O ATOM 247 CB GLN A 19 -5.150 -11.533 5.696 1.00 34.06 C ATOM 248 CG GLN A 19 -4.118 -10.398 5.783 1.00 33.24 C ATOM 249 CD GLN A 19 -4.453 -9.386 6.881 1.00 33.32 C ATOM 250 OE1 GLN A 19 -4.423 -9.673 8.074 1.00 33.34 O ATOM 251 NE2 GLN A 19 -4.797 -8.165 6.526 1.00 33.53 N ATOM 0 H GLN A 19 -6.869 -12.867 3.584 1.00 35.41 H new ATOM 0 HA GLN A 19 -4.967 -11.677 3.583 1.00 34.16 H new ATOM 0 HB2 GLN A 19 -6.153 -11.108 5.737 1.00 34.06 H new ATOM 0 HB3 GLN A 19 -5.042 -12.181 6.566 1.00 34.06 H new ATOM 0 HG2 GLN A 19 -3.132 -10.822 5.972 1.00 33.24 H new ATOM 0 HG3 GLN A 19 -4.066 -9.884 4.823 1.00 33.24 H new ATOM 0 HE21 GLN A 19 -4.827 -7.910 5.539 1.00 33.53 H new ATOM 0 HE22 GLN A 19 -5.033 -7.474 7.238 1.00 33.53 H new ATOM 260 N GLU A 20 -3.279 -13.434 3.036 1.00 33.08 N ATOM 261 CA GLU A 20 -2.266 -14.438 2.659 1.00 32.79 C ATOM 262 C GLU A 20 -0.844 -14.209 3.212 1.00 30.90 C ATOM 263 O GLU A 20 -0.055 -15.160 3.272 1.00 30.86 O ATOM 264 CB GLU A 20 -2.246 -14.599 1.124 1.00 33.74 C ATOM 265 CG GLU A 20 -1.715 -13.377 0.354 1.00 33.10 C ATOM 266 CD GLU A 20 -1.814 -13.576 -1.166 1.00 34.17 C ATOM 267 OE1 GLU A 20 -2.891 -13.308 -1.754 1.00 34.90 O ATOM 268 OE2 GLU A 20 -0.813 -14.003 -1.792 1.00 34.43 O ATOM 0 H GLU A 20 -3.660 -12.941 2.228 1.00 33.08 H new ATOM 0 HA GLU A 20 -2.582 -15.362 3.144 1.00 32.79 H new ATOM 0 HB2 GLU A 20 -1.633 -15.464 0.871 1.00 33.74 H new ATOM 0 HB3 GLU A 20 -3.258 -14.815 0.782 1.00 33.74 H new ATOM 0 HG2 GLU A 20 -2.281 -12.491 0.643 1.00 33.10 H new ATOM 0 HG3 GLU A 20 -0.676 -13.196 0.630 1.00 33.10 H new ATOM 275 N LYS A 21 -0.527 -12.986 3.661 1.00 29.47 N ATOM 276 CA LYS A 21 0.699 -12.654 4.401 1.00 27.69 C ATOM 277 C LYS A 21 0.414 -11.667 5.535 1.00 26.87 C ATOM 278 O LYS A 21 -0.344 -10.712 5.359 1.00 27.15 O ATOM 279 CB LYS A 21 1.773 -12.113 3.439 1.00 26.67 C ATOM 280 CG LYS A 21 3.127 -11.970 4.154 1.00 25.08 C ATOM 281 CD LYS A 21 4.195 -11.321 3.275 1.00 24.34 C ATOM 282 CE LYS A 21 5.531 -11.231 4.017 1.00 23.17 C ATOM 283 NZ LYS A 21 5.450 -10.394 5.236 1.00 22.73 N ATOM 0 H LYS A 21 -1.133 -12.178 3.515 1.00 29.47 H new ATOM 0 HA LYS A 21 1.081 -13.566 4.859 1.00 27.69 H new ATOM 0 HB2 LYS A 21 1.876 -12.785 2.587 1.00 26.67 H new ATOM 0 HB3 LYS A 21 1.461 -11.146 3.046 1.00 26.67 H new ATOM 0 HG2 LYS A 21 2.995 -11.374 5.057 1.00 25.08 H new ATOM 0 HG3 LYS A 21 3.472 -12.955 4.470 1.00 25.08 H new ATOM 0 HD2 LYS A 21 4.321 -11.900 2.360 1.00 24.34 H new ATOM 0 HD3 LYS A 21 3.871 -10.323 2.978 1.00 24.34 H new ATOM 0 HE2 LYS A 21 5.859 -12.234 4.290 1.00 23.17 H new ATOM 0 HE3 LYS A 21 6.287 -10.820 3.348 1.00 23.17 H new ATOM 0 HZ1 LYS A 21 6.408 -10.212 5.596 1.00 22.73 H new ATOM 0 HZ2 LYS A 21 4.989 -9.490 5.007 1.00 22.73 H new ATOM 0 HZ3 LYS A 21 4.896 -10.891 5.962 1.00 22.73 H new ATOM 297 N LYS A 22 1.073 -11.858 6.680 1.00 25.96 N ATOM 298 CA LYS A 22 0.974 -10.986 7.858 1.00 25.11 C ATOM 299 C LYS A 22 1.912 -9.758 7.755 1.00 23.05 C ATOM 300 O LYS A 22 3.109 -9.936 7.486 1.00 21.98 O ATOM 301 CB LYS A 22 1.269 -11.836 9.107 1.00 25.31 C ATOM 302 CG LYS A 22 0.686 -11.278 10.416 1.00 25.93 C ATOM 303 CD LYS A 22 -0.849 -11.333 10.527 1.00 27.54 C ATOM 304 CE LYS A 22 -1.465 -12.726 10.326 1.00 29.41 C ATOM 305 NZ LYS A 22 -1.012 -13.711 11.336 1.00 30.51 N ATOM 0 H LYS A 22 1.708 -12.644 6.820 1.00 25.96 H new ATOM 0 HA LYS A 22 -0.033 -10.575 7.924 1.00 25.11 H new ATOM 0 HB2 LYS A 22 0.875 -12.840 8.948 1.00 25.31 H new ATOM 0 HB3 LYS A 22 2.349 -11.932 9.218 1.00 25.31 H new ATOM 0 HG2 LYS A 22 1.115 -11.832 11.251 1.00 25.93 H new ATOM 0 HG3 LYS A 22 1.005 -10.241 10.524 1.00 25.93 H new ATOM 0 HD2 LYS A 22 -1.141 -10.962 11.509 1.00 27.54 H new ATOM 0 HD3 LYS A 22 -1.276 -10.653 9.790 1.00 27.54 H new ATOM 0 HE2 LYS A 22 -2.551 -12.646 10.366 1.00 29.41 H new ATOM 0 HE3 LYS A 22 -1.209 -13.090 9.331 1.00 29.41 H new ATOM 0 HZ1 LYS A 22 -1.460 -14.631 11.149 1.00 30.51 H new ATOM 0 HZ2 LYS A 22 0.022 -13.812 11.283 1.00 30.51 H new ATOM 0 HZ3 LYS A 22 -1.279 -13.382 12.286 1.00 30.51 H new ATOM 319 N PRO A 23 1.413 -8.527 7.980 1.00 22.63 N ATOM 320 CA PRO A 23 2.241 -7.323 8.070 1.00 20.82 C ATOM 321 C PRO A 23 2.885 -7.167 9.460 1.00 19.27 C ATOM 322 O PRO A 23 2.494 -7.831 10.423 1.00 19.69 O ATOM 323 CB PRO A 23 1.282 -6.170 7.755 1.00 21.35 C ATOM 324 CG PRO A 23 -0.031 -6.655 8.366 1.00 23.13 C ATOM 325 CD PRO A 23 0.006 -8.163 8.121 1.00 24.08 C ATOM 0 HA PRO A 23 3.083 -7.357 7.378 1.00 20.82 H new ATOM 0 HB2 PRO A 23 1.615 -5.232 8.200 1.00 21.35 H new ATOM 0 HB3 PRO A 23 1.192 -5.999 6.682 1.00 21.35 H new ATOM 0 HG2 PRO A 23 -0.091 -6.421 9.429 1.00 23.13 H new ATOM 0 HG3 PRO A 23 -0.893 -6.190 7.888 1.00 23.13 H new ATOM 0 HD2 PRO A 23 -0.453 -8.702 8.950 1.00 24.08 H new ATOM 0 HD3 PRO A 23 -0.554 -8.424 7.223 1.00 24.08 H new ATOM 333 N LEU A 24 3.852 -6.257 9.573 1.00 17.66 N ATOM 334 CA LEU A 24 4.425 -5.805 10.846 1.00 16.16 C ATOM 335 C LEU A 24 3.350 -5.229 11.798 1.00 16.05 C ATOM 336 O LEU A 24 2.459 -4.491 11.364 1.00 16.52 O ATOM 337 CB LEU A 24 5.514 -4.759 10.517 1.00 14.83 C ATOM 338 CG LEU A 24 6.254 -4.148 11.724 1.00 14.21 C ATOM 339 CD1 LEU A 24 7.056 -5.192 12.503 1.00 14.59 C ATOM 340 CD2 LEU A 24 7.219 -3.065 11.242 1.00 13.43 C ATOM 0 H LEU A 24 4.271 -5.801 8.763 1.00 17.66 H new ATOM 0 HA LEU A 24 4.860 -6.652 11.377 1.00 16.16 H new ATOM 0 HB2 LEU A 24 6.251 -5.225 9.863 1.00 14.83 H new ATOM 0 HB3 LEU A 24 5.053 -3.949 9.952 1.00 14.83 H new ATOM 0 HG LEU A 24 5.494 -3.732 12.386 1.00 14.21 H new ATOM 0 HD11 LEU A 24 7.559 -4.712 13.343 1.00 14.59 H new ATOM 0 HD12 LEU A 24 6.383 -5.964 12.876 1.00 14.59 H new ATOM 0 HD13 LEU A 24 7.799 -5.645 11.846 1.00 14.59 H new ATOM 0 HD21 LEU A 24 7.740 -2.635 12.097 1.00 13.43 H new ATOM 0 HD22 LEU A 24 7.945 -3.503 10.557 1.00 13.43 H new ATOM 0 HD23 LEU A 24 6.661 -2.283 10.727 1.00 13.43 H new ATOM 352 N LYS A 25 3.475 -5.520 13.103 1.00 15.68 N ATOM 353 CA LYS A 25 2.714 -4.892 14.207 1.00 15.54 C ATOM 354 C LYS A 25 3.321 -3.504 14.535 1.00 13.55 C ATOM 355 O LYS A 25 4.417 -3.473 15.104 1.00 12.67 O ATOM 356 CB LYS A 25 2.729 -5.828 15.437 1.00 16.52 C ATOM 357 CG LYS A 25 1.984 -7.157 15.193 1.00 18.43 C ATOM 358 CD LYS A 25 2.224 -8.200 16.300 1.00 19.52 C ATOM 359 CE LYS A 25 1.472 -7.922 17.607 1.00 20.84 C ATOM 360 NZ LYS A 25 0.117 -8.521 17.618 1.00 22.60 N ATOM 0 H LYS A 25 4.133 -6.225 13.436 1.00 15.68 H new ATOM 0 HA LYS A 25 1.676 -4.740 13.910 1.00 15.54 H new ATOM 0 HB2 LYS A 25 3.762 -6.042 15.711 1.00 16.52 H new ATOM 0 HB3 LYS A 25 2.275 -5.313 16.284 1.00 16.52 H new ATOM 0 HG2 LYS A 25 0.915 -6.958 15.116 1.00 18.43 H new ATOM 0 HG3 LYS A 25 2.300 -7.573 14.236 1.00 18.43 H new ATOM 0 HD2 LYS A 25 1.930 -9.181 15.928 1.00 19.52 H new ATOM 0 HD3 LYS A 25 3.292 -8.247 16.513 1.00 19.52 H new ATOM 0 HE2 LYS A 25 2.047 -8.316 18.445 1.00 20.84 H new ATOM 0 HE3 LYS A 25 1.391 -6.845 17.754 1.00 20.84 H new ATOM 0 HZ1 LYS A 25 -0.351 -8.305 18.522 1.00 22.60 H new ATOM 0 HZ2 LYS A 25 -0.443 -8.127 16.836 1.00 22.60 H new ATOM 0 HZ3 LYS A 25 0.192 -9.552 17.505 1.00 22.60 H new ATOM 374 N PRO A 26 2.700 -2.358 14.175 1.00 13.02 N ATOM 375 CA PRO A 26 3.416 -1.072 14.124 1.00 11.11 C ATOM 376 C PRO A 26 3.551 -0.324 15.465 1.00 10.23 C ATOM 377 O PRO A 26 2.706 -0.450 16.360 1.00 11.26 O ATOM 378 CB PRO A 26 2.668 -0.213 13.094 1.00 11.48 C ATOM 379 CG PRO A 26 1.814 -1.206 12.314 1.00 13.20 C ATOM 380 CD PRO A 26 1.471 -2.217 13.402 1.00 14.33 C ATOM 0 HA PRO A 26 4.452 -1.273 13.850 1.00 11.11 H new ATOM 0 HB2 PRO A 26 2.052 0.543 13.581 1.00 11.48 H new ATOM 0 HB3 PRO A 26 3.361 0.314 12.439 1.00 11.48 H new ATOM 0 HG2 PRO A 26 0.925 -0.740 11.890 1.00 13.20 H new ATOM 0 HG3 PRO A 26 2.361 -1.660 11.488 1.00 13.20 H new ATOM 0 HD2 PRO A 26 0.649 -1.865 14.025 1.00 14.33 H new ATOM 0 HD3 PRO A 26 1.161 -3.170 12.974 1.00 14.33 H new ATOM 388 N CYS A 27 4.574 0.533 15.561 1.00 8.64 N ATOM 389 CA CYS A 27 4.854 1.414 16.709 1.00 7.95 C ATOM 390 C CYS A 27 5.157 2.876 16.311 1.00 6.03 C ATOM 391 O CYS A 27 4.718 3.794 17.013 1.00 6.59 O ATOM 392 CB CYS A 27 6.040 0.835 17.493 1.00 8.42 C ATOM 393 SG CYS A 27 5.592 -0.754 18.247 1.00 10.39 S ATOM 0 H CYS A 27 5.259 0.639 14.813 1.00 8.64 H new ATOM 0 HA CYS A 27 3.951 1.447 17.319 1.00 7.95 H new ATOM 0 HB2 CYS A 27 6.892 0.700 16.827 1.00 8.42 H new ATOM 0 HB3 CYS A 27 6.349 1.537 18.268 1.00 8.42 H new ATOM 0 HG CYS A 27 6.611 -1.226 18.903 1.00 10.39 H new ATOM 399 N CYS A 28 5.863 3.089 15.190 1.00 4.32 N ATOM 400 CA CYS A 28 6.265 4.403 14.657 1.00 2.97 C ATOM 401 C CYS A 28 6.002 4.616 13.154 1.00 2.40 C ATOM 402 O CYS A 28 5.712 5.750 12.770 1.00 2.73 O ATOM 403 CB CYS A 28 7.763 4.600 14.928 1.00 2.52 C ATOM 404 SG CYS A 28 7.981 5.023 16.669 1.00 3.57 S ATOM 0 H CYS A 28 6.184 2.318 14.604 1.00 4.32 H new ATOM 0 HA CYS A 28 5.641 5.135 15.170 1.00 2.97 H new ATOM 0 HB2 CYS A 28 8.314 3.691 14.688 1.00 2.52 H new ATOM 0 HB3 CYS A 28 8.162 5.391 14.293 1.00 2.52 H new ATOM 0 HG CYS A 28 9.245 5.192 16.919 1.00 3.57 H new ATOM 410 N ALA A 29 6.118 3.578 12.316 1.00 2.04 N ATOM 411 CA ALA A 29 5.915 3.620 10.863 1.00 1.71 C ATOM 412 C ALA A 29 5.596 2.200 10.334 1.00 1.58 C ATOM 413 O ALA A 29 5.772 1.223 11.070 1.00 1.81 O ATOM 414 CB ALA A 29 7.197 4.189 10.236 1.00 1.77 C ATOM 0 H ALA A 29 6.367 2.646 12.647 1.00 2.04 H new ATOM 0 HA ALA A 29 5.069 4.255 10.598 1.00 1.71 H new ATOM 0 HB1 ALA A 29 7.083 4.235 9.153 1.00 1.77 H new ATOM 0 HB2 ALA A 29 7.378 5.191 10.625 1.00 1.77 H new ATOM 0 HB3 ALA A 29 8.041 3.545 10.485 1.00 1.77 H new ATOM 420 N SER A 30 5.167 2.055 9.073 1.00 1.45 N ATOM 421 CA SER A 30 4.989 0.740 8.426 1.00 1.30 C ATOM 422 C SER A 30 5.600 0.673 7.009 1.00 1.05 C ATOM 423 O SER A 30 4.902 0.378 6.028 1.00 1.06 O ATOM 424 CB SER A 30 3.501 0.356 8.478 1.00 1.60 C ATOM 425 OG SER A 30 3.309 -1.015 8.203 1.00 2.10 O ATOM 0 H SER A 30 4.933 2.843 8.470 1.00 1.45 H new ATOM 0 HA SER A 30 5.554 -0.008 8.983 1.00 1.30 H new ATOM 0 HB2 SER A 30 3.098 0.590 9.464 1.00 1.60 H new ATOM 0 HB3 SER A 30 2.945 0.954 7.756 1.00 1.60 H new ATOM 0 HG SER A 30 3.347 -1.525 9.039 1.00 2.10 H new ATOM 431 N PRO A 31 6.917 0.940 6.873 1.00 0.96 N ATOM 432 CA PRO A 31 7.586 1.088 5.576 1.00 0.92 C ATOM 433 C PRO A 31 7.529 -0.146 4.662 1.00 0.70 C ATOM 434 O PRO A 31 7.523 0.030 3.444 1.00 0.73 O ATOM 435 CB PRO A 31 9.020 1.542 5.877 1.00 1.12 C ATOM 436 CG PRO A 31 9.227 1.224 7.354 1.00 1.27 C ATOM 437 CD PRO A 31 7.828 1.347 7.936 1.00 1.21 C ATOM 0 HA PRO A 31 7.048 1.829 4.984 1.00 0.92 H new ATOM 0 HB2 PRO A 31 9.741 1.014 5.254 1.00 1.12 H new ATOM 0 HB3 PRO A 31 9.148 2.606 5.680 1.00 1.12 H new ATOM 0 HG2 PRO A 31 9.636 0.224 7.497 1.00 1.27 H new ATOM 0 HG3 PRO A 31 9.921 1.922 7.823 1.00 1.27 H new ATOM 0 HD2 PRO A 31 7.713 0.712 8.814 1.00 1.21 H new ATOM 0 HD3 PRO A 31 7.626 2.370 8.254 1.00 1.21 H new ATOM 445 N GLU A 32 7.399 -1.380 5.173 1.00 0.61 N ATOM 446 CA GLU A 32 7.189 -2.551 4.299 1.00 0.57 C ATOM 447 C GLU A 32 5.873 -2.477 3.501 1.00 0.52 C ATOM 448 O GLU A 32 5.860 -2.802 2.310 1.00 0.49 O ATOM 449 CB GLU A 32 7.331 -3.883 5.063 1.00 0.67 C ATOM 450 CG GLU A 32 6.290 -4.164 6.165 1.00 2.11 C ATOM 451 CD GLU A 32 6.443 -5.583 6.742 1.00 2.66 C ATOM 452 OE1 GLU A 32 7.592 -6.084 6.853 1.00 2.84 O ATOM 453 OE2 GLU A 32 5.419 -6.231 7.072 1.00 3.73 O ATOM 0 H GLU A 32 7.434 -1.594 6.170 1.00 0.61 H new ATOM 0 HA GLU A 32 7.991 -2.522 3.562 1.00 0.57 H new ATOM 0 HB2 GLU A 32 7.288 -4.697 4.339 1.00 0.67 H new ATOM 0 HB3 GLU A 32 8.322 -3.911 5.516 1.00 0.67 H new ATOM 0 HG2 GLU A 32 6.400 -3.432 6.965 1.00 2.11 H new ATOM 0 HG3 GLU A 32 5.286 -4.043 5.757 1.00 2.11 H new ATOM 460 N THR A 33 4.786 -1.956 4.095 1.00 0.57 N ATOM 461 CA THR A 33 3.522 -1.754 3.361 1.00 0.56 C ATOM 462 C THR A 33 3.655 -0.641 2.320 1.00 0.56 C ATOM 463 O THR A 33 3.156 -0.791 1.207 1.00 0.55 O ATOM 464 CB THR A 33 2.307 -1.482 4.262 1.00 0.69 C ATOM 465 OG1 THR A 33 2.406 -0.250 4.939 1.00 0.80 O ATOM 466 CG2 THR A 33 2.023 -2.578 5.286 1.00 0.74 C ATOM 0 H THR A 33 4.755 -1.669 5.073 1.00 0.57 H new ATOM 0 HA THR A 33 3.333 -2.704 2.862 1.00 0.56 H new ATOM 0 HB THR A 33 1.471 -1.456 3.562 1.00 0.69 H new ATOM 0 HG1 THR A 33 3.318 -0.136 5.278 1.00 0.80 H new ATOM 0 HG21 THR A 33 1.150 -2.305 5.879 1.00 0.74 H new ATOM 0 HG22 THR A 33 1.831 -3.518 4.769 1.00 0.74 H new ATOM 0 HG23 THR A 33 2.885 -2.695 5.943 1.00 0.74 H new ATOM 474 N LYS A 34 4.413 0.427 2.621 1.00 0.62 N ATOM 475 CA LYS A 34 4.813 1.455 1.644 1.00 0.71 C ATOM 476 C LYS A 34 5.625 0.847 0.492 1.00 0.68 C ATOM 477 O LYS A 34 5.323 1.142 -0.660 1.00 0.70 O ATOM 478 CB LYS A 34 5.541 2.613 2.365 1.00 0.91 C ATOM 479 CG LYS A 34 6.577 3.343 1.495 1.00 1.11 C ATOM 480 CD LYS A 34 7.274 4.504 2.216 1.00 1.65 C ATOM 481 CE LYS A 34 8.590 4.871 1.514 1.00 2.01 C ATOM 482 NZ LYS A 34 8.400 5.364 0.128 1.00 2.87 N ATOM 0 H LYS A 34 4.769 0.603 3.560 1.00 0.62 H new ATOM 0 HA LYS A 34 3.921 1.877 1.180 1.00 0.71 H new ATOM 0 HB2 LYS A 34 4.800 3.334 2.711 1.00 0.91 H new ATOM 0 HB3 LYS A 34 6.039 2.219 3.251 1.00 0.91 H new ATOM 0 HG2 LYS A 34 7.330 2.628 1.163 1.00 1.11 H new ATOM 0 HG3 LYS A 34 6.084 3.725 0.601 1.00 1.11 H new ATOM 0 HD2 LYS A 34 6.615 5.372 2.239 1.00 1.65 H new ATOM 0 HD3 LYS A 34 7.474 4.228 3.251 1.00 1.65 H new ATOM 0 HE2 LYS A 34 9.103 5.636 2.097 1.00 2.01 H new ATOM 0 HE3 LYS A 34 9.239 3.996 1.495 1.00 2.01 H new ATOM 0 HZ1 LYS A 34 9.325 5.594 -0.289 1.00 2.87 H new ATOM 0 HZ2 LYS A 34 7.937 4.628 -0.442 1.00 2.87 H new ATOM 0 HZ3 LYS A 34 7.805 6.217 0.141 1.00 2.87 H new ATOM 496 N LYS A 35 6.606 -0.024 0.758 1.00 0.68 N ATOM 497 CA LYS A 35 7.436 -0.652 -0.292 1.00 0.68 C ATOM 498 C LYS A 35 6.603 -1.523 -1.232 1.00 0.54 C ATOM 499 O LYS A 35 6.727 -1.390 -2.455 1.00 0.52 O ATOM 500 CB LYS A 35 8.616 -1.431 0.332 1.00 0.82 C ATOM 501 CG LYS A 35 9.945 -0.656 0.303 1.00 1.05 C ATOM 502 CD LYS A 35 9.929 0.654 1.105 1.00 1.12 C ATOM 503 CE LYS A 35 11.161 1.528 0.843 1.00 1.43 C ATOM 504 NZ LYS A 35 12.426 0.874 1.239 1.00 2.70 N ATOM 0 H LYS A 35 6.851 -0.317 1.704 1.00 0.68 H new ATOM 0 HA LYS A 35 7.857 0.145 -0.905 1.00 0.68 H new ATOM 0 HB2 LYS A 35 8.372 -1.680 1.365 1.00 0.82 H new ATOM 0 HB3 LYS A 35 8.742 -2.373 -0.201 1.00 0.82 H new ATOM 0 HG2 LYS A 35 10.735 -1.298 0.693 1.00 1.05 H new ATOM 0 HG3 LYS A 35 10.199 -0.431 -0.733 1.00 1.05 H new ATOM 0 HD2 LYS A 35 9.030 1.217 0.854 1.00 1.12 H new ATOM 0 HD3 LYS A 35 9.873 0.422 2.169 1.00 1.12 H new ATOM 0 HE2 LYS A 35 11.204 1.778 -0.217 1.00 1.43 H new ATOM 0 HE3 LYS A 35 11.057 2.466 1.388 1.00 1.43 H new ATOM 0 HZ1 LYS A 35 13.224 1.511 1.039 1.00 2.70 H new ATOM 0 HZ2 LYS A 35 12.402 0.658 2.256 1.00 2.70 H new ATOM 0 HZ3 LYS A 35 12.544 -0.008 0.701 1.00 2.70 H new ATOM 518 N ALA A 36 5.713 -2.346 -0.672 1.00 0.52 N ATOM 519 CA ALA A 36 4.779 -3.166 -1.443 1.00 0.46 C ATOM 520 C ALA A 36 3.778 -2.311 -2.247 1.00 0.42 C ATOM 521 O ALA A 36 3.557 -2.568 -3.431 1.00 0.39 O ATOM 522 CB ALA A 36 4.077 -4.130 -0.479 1.00 0.49 C ATOM 0 H ALA A 36 5.621 -2.462 0.337 1.00 0.52 H new ATOM 0 HA ALA A 36 5.330 -3.738 -2.190 1.00 0.46 H new ATOM 0 HB1 ALA A 36 3.375 -4.752 -1.034 1.00 0.49 H new ATOM 0 HB2 ALA A 36 4.819 -4.764 0.006 1.00 0.49 H new ATOM 0 HB3 ALA A 36 3.537 -3.560 0.277 1.00 0.49 H new ATOM 528 N ARG A 37 3.236 -1.244 -1.643 1.00 0.52 N ATOM 529 CA ARG A 37 2.347 -0.264 -2.292 1.00 0.56 C ATOM 530 C ARG A 37 3.034 0.420 -3.466 1.00 0.52 C ATOM 531 O ARG A 37 2.497 0.404 -4.568 1.00 0.50 O ATOM 532 CB ARG A 37 1.904 0.783 -1.251 1.00 0.74 C ATOM 533 CG ARG A 37 1.059 1.936 -1.832 1.00 0.87 C ATOM 534 CD ARG A 37 0.965 3.110 -0.852 1.00 1.50 C ATOM 535 NE ARG A 37 2.284 3.720 -0.604 1.00 2.59 N ATOM 536 CZ ARG A 37 2.519 4.964 -0.150 1.00 3.19 C ATOM 537 NH1 ARG A 37 1.525 5.830 0.099 1.00 3.22 N ATOM 538 NH2 ARG A 37 3.784 5.353 0.059 1.00 4.41 N ATOM 0 H ARG A 37 3.408 -1.031 -0.660 1.00 0.52 H new ATOM 0 HA ARG A 37 1.476 -0.790 -2.683 1.00 0.56 H new ATOM 0 HB2 ARG A 37 1.329 0.283 -0.472 1.00 0.74 H new ATOM 0 HB3 ARG A 37 2.790 1.202 -0.774 1.00 0.74 H new ATOM 0 HG2 ARG A 37 1.501 2.277 -2.769 1.00 0.87 H new ATOM 0 HG3 ARG A 37 0.058 1.574 -2.065 1.00 0.87 H new ATOM 0 HD2 ARG A 37 0.285 3.863 -1.250 1.00 1.50 H new ATOM 0 HD3 ARG A 37 0.541 2.764 0.091 1.00 1.50 H new ATOM 0 HE ARG A 37 3.101 3.140 -0.796 1.00 2.59 H new ATOM 0 HH11 ARG A 37 0.556 5.552 -0.055 1.00 3.22 H new ATOM 0 HH12 ARG A 37 1.738 6.766 0.443 1.00 3.22 H new ATOM 0 HH21 ARG A 37 4.553 4.709 -0.126 1.00 4.41 H new ATOM 0 HH22 ARG A 37 3.978 6.293 0.403 1.00 4.41 H new ATOM 552 N ASP A 38 4.220 0.979 -3.249 1.00 0.57 N ATOM 553 CA ASP A 38 5.000 1.706 -4.247 1.00 0.63 C ATOM 554 C ASP A 38 5.323 0.794 -5.435 1.00 0.54 C ATOM 555 O ASP A 38 5.145 1.202 -6.583 1.00 0.60 O ATOM 556 CB ASP A 38 6.305 2.236 -3.619 1.00 0.77 C ATOM 557 CG ASP A 38 6.145 3.392 -2.618 1.00 1.78 C ATOM 558 OD1 ASP A 38 5.029 3.955 -2.507 1.00 2.56 O ATOM 559 OD2 ASP A 38 7.165 3.768 -1.980 1.00 2.68 O ATOM 0 H ASP A 38 4.682 0.937 -2.341 1.00 0.57 H new ATOM 0 HA ASP A 38 4.410 2.551 -4.602 1.00 0.63 H new ATOM 0 HB2 ASP A 38 6.805 1.409 -3.114 1.00 0.77 H new ATOM 0 HB3 ASP A 38 6.965 2.564 -4.422 1.00 0.77 H new ATOM 564 N ALA A 39 5.709 -0.461 -5.168 1.00 0.47 N ATOM 565 CA ALA A 39 5.963 -1.454 -6.205 1.00 0.50 C ATOM 566 C ALA A 39 4.682 -1.917 -6.936 1.00 0.44 C ATOM 567 O ALA A 39 4.727 -2.189 -8.138 1.00 0.55 O ATOM 568 CB ALA A 39 6.720 -2.623 -5.572 1.00 0.60 C ATOM 0 H ALA A 39 5.853 -0.811 -4.221 1.00 0.47 H new ATOM 0 HA ALA A 39 6.571 -0.996 -6.985 1.00 0.50 H new ATOM 0 HB1 ALA A 39 6.921 -3.380 -6.330 1.00 0.60 H new ATOM 0 HB2 ALA A 39 7.662 -2.265 -5.158 1.00 0.60 H new ATOM 0 HB3 ALA A 39 6.116 -3.059 -4.776 1.00 0.60 H new ATOM 574 N CYS A 40 3.529 -1.989 -6.264 1.00 0.32 N ATOM 575 CA CYS A 40 2.252 -2.294 -6.920 1.00 0.28 C ATOM 576 C CYS A 40 1.785 -1.116 -7.794 1.00 0.26 C ATOM 577 O CYS A 40 1.395 -1.318 -8.941 1.00 0.31 O ATOM 578 CB CYS A 40 1.208 -2.692 -5.864 1.00 0.32 C ATOM 579 SG CYS A 40 -0.333 -3.414 -6.517 1.00 0.41 S ATOM 0 H CYS A 40 3.453 -1.839 -5.258 1.00 0.32 H new ATOM 0 HA CYS A 40 2.385 -3.142 -7.592 1.00 0.28 H new ATOM 0 HB2 CYS A 40 1.663 -3.409 -5.180 1.00 0.32 H new ATOM 0 HB3 CYS A 40 0.955 -1.809 -5.278 1.00 0.32 H new ATOM 584 N ILE A 41 1.908 0.128 -7.317 1.00 0.32 N ATOM 585 CA ILE A 41 1.655 1.334 -8.121 1.00 0.45 C ATOM 586 C ILE A 41 2.630 1.428 -9.311 1.00 0.57 C ATOM 587 O ILE A 41 2.223 1.887 -10.380 1.00 0.68 O ATOM 588 CB ILE A 41 1.639 2.597 -7.215 1.00 0.61 C ATOM 589 CG1 ILE A 41 0.233 2.861 -6.627 1.00 0.67 C ATOM 590 CG2 ILE A 41 2.035 3.888 -7.957 1.00 0.82 C ATOM 591 CD1 ILE A 41 -0.350 1.769 -5.727 1.00 0.63 C ATOM 0 H ILE A 41 2.187 0.330 -6.357 1.00 0.32 H new ATOM 0 HA ILE A 41 0.663 1.267 -8.567 1.00 0.45 H new ATOM 0 HB ILE A 41 2.369 2.374 -6.437 1.00 0.61 H new ATOM 0 HG12 ILE A 41 0.271 3.789 -6.056 1.00 0.67 H new ATOM 0 HG13 ILE A 41 -0.457 3.025 -7.455 1.00 0.67 H new ATOM 0 HG21 ILE A 41 2.003 4.730 -7.265 1.00 0.82 H new ATOM 0 HG22 ILE A 41 3.044 3.784 -8.355 1.00 0.82 H new ATOM 0 HG23 ILE A 41 1.338 4.065 -8.777 1.00 0.82 H new ATOM 0 HD11 ILE A 41 -1.337 2.073 -5.379 1.00 0.63 H new ATOM 0 HD12 ILE A 41 -0.434 0.840 -6.290 1.00 0.63 H new ATOM 0 HD13 ILE A 41 0.306 1.616 -4.870 1.00 0.63 H new ATOM 603 N ILE A 42 3.869 0.932 -9.181 1.00 0.61 N ATOM 604 CA ILE A 42 4.820 0.840 -10.310 1.00 0.78 C ATOM 605 C ILE A 42 4.397 -0.225 -11.340 1.00 0.79 C ATOM 606 O ILE A 42 4.515 0.018 -12.543 1.00 0.96 O ATOM 607 CB ILE A 42 6.262 0.637 -9.779 1.00 0.87 C ATOM 608 CG1 ILE A 42 6.809 1.989 -9.263 1.00 0.95 C ATOM 609 CG2 ILE A 42 7.228 0.064 -10.835 1.00 1.03 C ATOM 610 CD1 ILE A 42 8.086 1.865 -8.422 1.00 1.83 C ATOM 0 H ILE A 42 4.243 0.584 -8.298 1.00 0.61 H new ATOM 0 HA ILE A 42 4.804 1.785 -10.854 1.00 0.78 H new ATOM 0 HB ILE A 42 6.204 -0.097 -8.975 1.00 0.87 H new ATOM 0 HG12 ILE A 42 7.009 2.638 -10.116 1.00 0.95 H new ATOM 0 HG13 ILE A 42 6.039 2.477 -8.666 1.00 0.95 H new ATOM 0 HG21 ILE A 42 8.219 -0.053 -10.396 1.00 1.03 H new ATOM 0 HG22 ILE A 42 6.864 -0.906 -11.173 1.00 1.03 H new ATOM 0 HG23 ILE A 42 7.285 0.745 -11.684 1.00 1.03 H new ATOM 0 HD11 ILE A 42 8.406 2.855 -8.098 1.00 1.83 H new ATOM 0 HD12 ILE A 42 7.887 1.244 -7.548 1.00 1.83 H new ATOM 0 HD13 ILE A 42 8.873 1.407 -9.021 1.00 1.83 H new ATOM 622 N GLU A 43 3.891 -1.386 -10.910 1.00 0.70 N ATOM 623 CA GLU A 43 3.544 -2.493 -11.821 1.00 0.82 C ATOM 624 C GLU A 43 2.112 -2.463 -12.387 1.00 0.76 C ATOM 625 O GLU A 43 1.921 -2.770 -13.572 1.00 1.04 O ATOM 626 CB GLU A 43 3.782 -3.837 -11.119 1.00 0.96 C ATOM 627 CG GLU A 43 5.272 -4.147 -10.923 1.00 1.50 C ATOM 628 CD GLU A 43 5.505 -5.657 -10.862 1.00 1.89 C ATOM 629 OE1 GLU A 43 5.198 -6.272 -9.814 1.00 2.79 O ATOM 630 OE2 GLU A 43 5.944 -6.255 -11.878 1.00 2.83 O ATOM 0 H GLU A 43 3.710 -1.589 -9.927 1.00 0.70 H new ATOM 0 HA GLU A 43 4.200 -2.364 -12.682 1.00 0.82 H new ATOM 0 HB2 GLU A 43 3.286 -3.828 -10.148 1.00 0.96 H new ATOM 0 HB3 GLU A 43 3.323 -4.634 -11.704 1.00 0.96 H new ATOM 0 HG2 GLU A 43 5.849 -3.718 -11.742 1.00 1.50 H new ATOM 0 HG3 GLU A 43 5.628 -3.681 -10.004 1.00 1.50 H new ATOM 637 N LYS A 44 1.108 -2.111 -11.574 1.00 0.54 N ATOM 638 CA LYS A 44 -0.336 -2.168 -11.895 1.00 0.63 C ATOM 639 C LYS A 44 -1.047 -0.808 -11.850 1.00 0.63 C ATOM 640 O LYS A 44 -2.036 -0.619 -12.557 1.00 0.90 O ATOM 641 CB LYS A 44 -1.082 -3.145 -10.961 1.00 0.77 C ATOM 642 CG LYS A 44 -0.340 -4.417 -10.514 1.00 1.09 C ATOM 643 CD LYS A 44 -1.334 -5.372 -9.827 1.00 1.14 C ATOM 644 CE LYS A 44 -0.632 -6.591 -9.221 1.00 1.72 C ATOM 645 NZ LYS A 44 -1.609 -7.545 -8.639 1.00 2.34 N ATOM 0 H LYS A 44 1.281 -1.762 -10.631 1.00 0.54 H new ATOM 0 HA LYS A 44 -0.371 -2.521 -12.926 1.00 0.63 H new ATOM 0 HB2 LYS A 44 -1.374 -2.596 -10.066 1.00 0.77 H new ATOM 0 HB3 LYS A 44 -2.001 -3.451 -11.461 1.00 0.77 H new ATOM 0 HG2 LYS A 44 0.117 -4.906 -11.374 1.00 1.09 H new ATOM 0 HG3 LYS A 44 0.467 -4.159 -9.828 1.00 1.09 H new ATOM 0 HD2 LYS A 44 -1.870 -4.836 -9.044 1.00 1.14 H new ATOM 0 HD3 LYS A 44 -2.077 -5.705 -10.552 1.00 1.14 H new ATOM 0 HE2 LYS A 44 -0.044 -7.093 -9.989 1.00 1.72 H new ATOM 0 HE3 LYS A 44 0.065 -6.265 -8.449 1.00 1.72 H new ATOM 0 HZ1 LYS A 44 -1.102 -8.359 -8.237 1.00 2.34 H new ATOM 0 HZ2 LYS A 44 -2.153 -7.071 -7.890 1.00 2.34 H new ATOM 0 HZ3 LYS A 44 -2.258 -7.874 -9.382 1.00 2.34 H new ATOM 659 N GLY A 45 -0.561 0.130 -11.036 1.00 0.51 N ATOM 660 CA GLY A 45 -1.166 1.457 -10.872 1.00 0.60 C ATOM 661 C GLY A 45 -2.287 1.538 -9.824 1.00 0.65 C ATOM 662 O GLY A 45 -2.759 0.531 -9.293 1.00 0.74 O ATOM 0 H GLY A 45 0.273 -0.009 -10.465 1.00 0.51 H new ATOM 0 HA2 GLY A 45 -0.383 2.165 -10.599 1.00 0.60 H new ATOM 0 HA3 GLY A 45 -1.565 1.778 -11.834 1.00 0.60 H new ATOM 666 N GLU A 46 -2.713 2.763 -9.499 1.00 0.78 N ATOM 667 CA GLU A 46 -3.571 3.054 -8.333 1.00 0.93 C ATOM 668 C GLU A 46 -4.962 2.400 -8.415 1.00 0.93 C ATOM 669 O GLU A 46 -5.509 1.974 -7.397 1.00 1.13 O ATOM 670 CB GLU A 46 -3.741 4.576 -8.155 1.00 1.16 C ATOM 671 CG GLU A 46 -2.433 5.299 -7.808 1.00 1.34 C ATOM 672 CD GLU A 46 -2.686 6.761 -7.421 1.00 1.99 C ATOM 673 OE1 GLU A 46 -2.975 7.041 -6.230 1.00 2.83 O ATOM 674 OE2 GLU A 46 -2.633 7.657 -8.295 1.00 2.85 O ATOM 0 H GLU A 46 -2.472 3.593 -10.041 1.00 0.78 H new ATOM 0 HA GLU A 46 -3.059 2.622 -7.473 1.00 0.93 H new ATOM 0 HB2 GLU A 46 -4.148 4.998 -9.074 1.00 1.16 H new ATOM 0 HB3 GLU A 46 -4.471 4.763 -7.367 1.00 1.16 H new ATOM 0 HG2 GLU A 46 -1.938 4.784 -6.985 1.00 1.34 H new ATOM 0 HG3 GLU A 46 -1.756 5.259 -8.662 1.00 1.34 H new ATOM 681 N GLU A 47 -5.519 2.273 -9.621 1.00 0.83 N ATOM 682 CA GLU A 47 -6.853 1.703 -9.870 1.00 0.96 C ATOM 683 C GLU A 47 -6.880 0.160 -9.973 1.00 0.94 C ATOM 684 O GLU A 47 -7.937 -0.412 -10.263 1.00 1.56 O ATOM 685 CB GLU A 47 -7.530 2.429 -11.051 1.00 1.29 C ATOM 686 CG GLU A 47 -6.773 2.331 -12.385 1.00 1.82 C ATOM 687 CD GLU A 47 -7.443 3.189 -13.468 1.00 2.63 C ATOM 688 OE1 GLU A 47 -7.208 4.419 -13.516 1.00 3.46 O ATOM 689 OE2 GLU A 47 -8.177 2.652 -14.337 1.00 3.26 O ATOM 0 H GLU A 47 -5.047 2.570 -10.475 1.00 0.83 H new ATOM 0 HA GLU A 47 -7.456 1.890 -8.982 1.00 0.96 H new ATOM 0 HB2 GLU A 47 -8.531 2.019 -11.186 1.00 1.29 H new ATOM 0 HB3 GLU A 47 -7.649 3.481 -10.793 1.00 1.29 H new ATOM 0 HG2 GLU A 47 -5.742 2.656 -12.246 1.00 1.82 H new ATOM 0 HG3 GLU A 47 -6.738 1.291 -12.711 1.00 1.82 H new ATOM 696 N HIS A 48 -5.747 -0.508 -9.695 1.00 0.72 N ATOM 697 CA HIS A 48 -5.596 -1.975 -9.668 1.00 0.71 C ATOM 698 C HIS A 48 -4.956 -2.530 -8.368 1.00 0.57 C ATOM 699 O HIS A 48 -4.778 -3.743 -8.241 1.00 0.69 O ATOM 700 CB HIS A 48 -4.784 -2.430 -10.891 1.00 0.83 C ATOM 701 CG HIS A 48 -5.331 -1.986 -12.225 1.00 1.17 C ATOM 702 ND1 HIS A 48 -4.772 -1.030 -13.036 1.00 1.74 N ATOM 703 CD2 HIS A 48 -6.426 -2.480 -12.881 1.00 1.74 C ATOM 704 CE1 HIS A 48 -5.523 -0.921 -14.140 1.00 1.89 C ATOM 705 NE2 HIS A 48 -6.543 -1.801 -14.108 1.00 1.85 N ATOM 0 H HIS A 48 -4.877 -0.023 -9.474 1.00 0.72 H new ATOM 0 HA HIS A 48 -6.605 -2.385 -9.697 1.00 0.71 H new ATOM 0 HB2 HIS A 48 -3.765 -2.055 -10.791 1.00 0.83 H new ATOM 0 HB3 HIS A 48 -4.725 -3.518 -10.884 1.00 0.83 H new ATOM 0 HD1 HIS A 48 -3.928 -0.494 -12.833 1.00 1.74 H new ATOM 0 HD2 HIS A 48 -7.085 -3.256 -12.520 1.00 1.74 H new ATOM 0 HE1 HIS A 48 -5.337 -0.224 -14.944 1.00 1.89 H new ATOM 713 N CYS A 49 -4.607 -1.672 -7.399 1.00 0.46 N ATOM 714 CA CYS A 49 -3.918 -2.037 -6.144 1.00 0.41 C ATOM 715 C CYS A 49 -4.766 -1.767 -4.882 1.00 0.41 C ATOM 716 O CYS A 49 -4.224 -1.479 -3.813 1.00 0.39 O ATOM 717 CB CYS A 49 -2.554 -1.327 -6.096 1.00 0.42 C ATOM 718 SG CYS A 49 -1.371 -1.867 -7.356 1.00 0.39 S ATOM 0 H CYS A 49 -4.801 -0.673 -7.465 1.00 0.46 H new ATOM 0 HA CYS A 49 -3.761 -3.116 -6.143 1.00 0.41 H new ATOM 0 HB2 CYS A 49 -2.715 -0.254 -6.205 1.00 0.42 H new ATOM 0 HB3 CYS A 49 -2.113 -1.485 -5.112 1.00 0.42 H new ATOM 723 N GLY A 50 -6.099 -1.792 -4.995 1.00 0.45 N ATOM 724 CA GLY A 50 -7.011 -1.305 -3.949 1.00 0.46 C ATOM 725 C GLY A 50 -6.899 -2.027 -2.601 1.00 0.39 C ATOM 726 O GLY A 50 -6.974 -1.375 -1.558 1.00 0.40 O ATOM 0 H GLY A 50 -6.580 -2.153 -5.819 1.00 0.45 H new ATOM 0 HA2 GLY A 50 -6.824 -0.243 -3.791 1.00 0.46 H new ATOM 0 HA3 GLY A 50 -8.035 -1.398 -4.310 1.00 0.46 H new ATOM 730 N HIS A 51 -6.650 -3.341 -2.603 1.00 0.44 N ATOM 731 CA HIS A 51 -6.475 -4.131 -1.378 1.00 0.53 C ATOM 732 C HIS A 51 -5.121 -3.841 -0.705 1.00 0.48 C ATOM 733 O HIS A 51 -5.057 -3.750 0.524 1.00 0.53 O ATOM 734 CB HIS A 51 -6.649 -5.621 -1.708 1.00 0.79 C ATOM 735 CG HIS A 51 -6.790 -6.512 -0.499 1.00 1.73 C ATOM 736 ND1 HIS A 51 -7.952 -7.111 -0.072 1.00 2.49 N ATOM 737 CD2 HIS A 51 -5.788 -6.944 0.328 1.00 3.50 C ATOM 738 CE1 HIS A 51 -7.666 -7.878 0.992 1.00 3.82 C ATOM 739 NE2 HIS A 51 -6.351 -7.823 1.266 1.00 4.62 N ATOM 0 H HIS A 51 -6.564 -3.890 -3.458 1.00 0.44 H new ATOM 0 HA HIS A 51 -7.239 -3.843 -0.655 1.00 0.53 H new ATOM 0 HB2 HIS A 51 -7.530 -5.741 -2.338 1.00 0.79 H new ATOM 0 HB3 HIS A 51 -5.791 -5.954 -2.292 1.00 0.79 H new ATOM 0 HD2 HIS A 51 -4.748 -6.659 0.269 1.00 3.50 H new ATOM 0 HE1 HIS A 51 -8.389 -8.456 1.548 1.00 3.82 H new ATOM 0 HE2 HIS A 51 -5.860 -8.321 2.008 1.00 4.62 H new ATOM 747 N LEU A 52 -4.063 -3.620 -1.499 1.00 0.57 N ATOM 748 CA LEU A 52 -2.746 -3.184 -1.022 1.00 0.66 C ATOM 749 C LEU A 52 -2.840 -1.793 -0.369 1.00 0.60 C ATOM 750 O LEU A 52 -2.386 -1.587 0.755 1.00 0.66 O ATOM 751 CB LEU A 52 -1.756 -3.185 -2.217 1.00 0.85 C ATOM 752 CG LEU A 52 -0.272 -3.415 -1.870 1.00 0.59 C ATOM 753 CD1 LEU A 52 0.213 -2.581 -0.683 1.00 0.69 C ATOM 754 CD2 LEU A 52 0.000 -4.889 -1.581 1.00 0.99 C ATOM 0 H LEU A 52 -4.102 -3.742 -2.511 1.00 0.57 H new ATOM 0 HA LEU A 52 -2.381 -3.872 -0.259 1.00 0.66 H new ATOM 0 HB2 LEU A 52 -2.068 -3.958 -2.920 1.00 0.85 H new ATOM 0 HB3 LEU A 52 -1.843 -2.230 -2.735 1.00 0.85 H new ATOM 0 HG LEU A 52 0.284 -3.093 -2.750 1.00 0.59 H new ATOM 0 HD11 LEU A 52 1.265 -2.793 -0.495 1.00 0.69 H new ATOM 0 HD12 LEU A 52 0.091 -1.522 -0.909 1.00 0.69 H new ATOM 0 HD13 LEU A 52 -0.372 -2.833 0.202 1.00 0.69 H new ATOM 0 HD21 LEU A 52 1.054 -5.024 -1.339 1.00 0.99 H new ATOM 0 HD22 LEU A 52 -0.610 -5.213 -0.738 1.00 0.99 H new ATOM 0 HD23 LEU A 52 -0.250 -5.484 -2.459 1.00 0.99 H new ATOM 766 N ILE A 53 -3.491 -0.845 -1.051 1.00 0.57 N ATOM 767 CA ILE A 53 -3.731 0.517 -0.551 1.00 0.68 C ATOM 768 C ILE A 53 -4.494 0.475 0.783 1.00 0.60 C ATOM 769 O ILE A 53 -4.104 1.158 1.735 1.00 0.76 O ATOM 770 CB ILE A 53 -4.474 1.334 -1.627 1.00 0.78 C ATOM 771 CG1 ILE A 53 -3.532 1.600 -2.823 1.00 0.94 C ATOM 772 CG2 ILE A 53 -4.998 2.670 -1.071 1.00 0.98 C ATOM 773 CD1 ILE A 53 -4.307 2.002 -4.078 1.00 0.88 C ATOM 0 H ILE A 53 -3.874 -1.003 -1.983 1.00 0.57 H new ATOM 0 HA ILE A 53 -2.780 1.011 -0.352 1.00 0.68 H new ATOM 0 HB ILE A 53 -5.334 0.750 -1.954 1.00 0.78 H new ATOM 0 HG12 ILE A 53 -2.828 2.390 -2.562 1.00 0.94 H new ATOM 0 HG13 ILE A 53 -2.945 0.705 -3.029 1.00 0.94 H new ATOM 0 HG21 ILE A 53 -5.515 3.215 -1.861 1.00 0.98 H new ATOM 0 HG22 ILE A 53 -5.689 2.477 -0.251 1.00 0.98 H new ATOM 0 HG23 ILE A 53 -4.161 3.266 -0.707 1.00 0.98 H new ATOM 0 HD11 ILE A 53 -3.608 2.180 -4.896 1.00 0.88 H new ATOM 0 HD12 ILE A 53 -4.993 1.201 -4.354 1.00 0.88 H new ATOM 0 HD13 ILE A 53 -4.873 2.912 -3.880 1.00 0.88 H new ATOM 785 N GLU A 54 -5.529 -0.368 0.867 1.00 0.46 N ATOM 786 CA GLU A 54 -6.328 -0.577 2.082 1.00 0.54 C ATOM 787 C GLU A 54 -5.506 -1.184 3.238 1.00 0.42 C ATOM 788 O GLU A 54 -5.609 -0.734 4.379 1.00 0.48 O ATOM 789 CB GLU A 54 -7.563 -1.425 1.734 1.00 0.74 C ATOM 790 CG GLU A 54 -8.595 -1.447 2.869 1.00 1.07 C ATOM 791 CD GLU A 54 -9.927 -2.104 2.468 1.00 1.63 C ATOM 792 OE1 GLU A 54 -10.215 -2.313 1.269 1.00 2.71 O ATOM 793 OE2 GLU A 54 -10.714 -2.482 3.374 1.00 2.34 O ATOM 0 H GLU A 54 -5.841 -0.935 0.079 1.00 0.46 H new ATOM 0 HA GLU A 54 -6.659 0.394 2.450 1.00 0.54 H new ATOM 0 HB2 GLU A 54 -8.029 -1.031 0.831 1.00 0.74 H new ATOM 0 HB3 GLU A 54 -7.249 -2.445 1.512 1.00 0.74 H new ATOM 0 HG2 GLU A 54 -8.176 -1.982 3.721 1.00 1.07 H new ATOM 0 HG3 GLU A 54 -8.786 -0.425 3.197 1.00 1.07 H new ATOM 800 N ALA A 55 -4.623 -2.142 2.947 1.00 0.36 N ATOM 801 CA ALA A 55 -3.723 -2.737 3.938 1.00 0.44 C ATOM 802 C ALA A 55 -2.717 -1.716 4.489 1.00 0.47 C ATOM 803 O ALA A 55 -2.530 -1.618 5.705 1.00 0.49 O ATOM 804 CB ALA A 55 -2.998 -3.931 3.308 1.00 0.60 C ATOM 0 H ALA A 55 -4.512 -2.530 2.010 1.00 0.36 H new ATOM 0 HA ALA A 55 -4.320 -3.076 4.785 1.00 0.44 H new ATOM 0 HB1 ALA A 55 -2.327 -4.377 4.042 1.00 0.60 H new ATOM 0 HB2 ALA A 55 -3.729 -4.673 2.987 1.00 0.60 H new ATOM 0 HB3 ALA A 55 -2.421 -3.593 2.447 1.00 0.60 H new ATOM 810 N HIS A 56 -2.105 -0.917 3.610 1.00 0.63 N ATOM 811 CA HIS A 56 -1.159 0.128 4.000 1.00 0.82 C ATOM 812 C HIS A 56 -1.836 1.202 4.870 1.00 0.82 C ATOM 813 O HIS A 56 -1.294 1.570 5.911 1.00 0.90 O ATOM 814 CB HIS A 56 -0.452 0.682 2.744 1.00 1.01 C ATOM 815 CG HIS A 56 -0.614 2.157 2.479 1.00 0.99 C ATOM 816 ND1 HIS A 56 -1.681 2.760 1.855 1.00 1.78 N ATOM 817 CD2 HIS A 56 0.295 3.137 2.769 1.00 1.89 C ATOM 818 CE1 HIS A 56 -1.418 4.073 1.759 1.00 2.51 C ATOM 819 NE2 HIS A 56 -0.215 4.350 2.292 1.00 2.70 N ATOM 0 H HIS A 56 -2.254 -0.979 2.603 1.00 0.63 H new ATOM 0 HA HIS A 56 -0.382 -0.295 4.636 1.00 0.82 H new ATOM 0 HB2 HIS A 56 0.613 0.465 2.828 1.00 1.01 H new ATOM 0 HB3 HIS A 56 -0.821 0.136 1.876 1.00 1.01 H new ATOM 0 HD1 HIS A 56 -2.524 2.292 1.523 1.00 1.78 H new ATOM 0 HD2 HIS A 56 1.239 2.999 3.276 1.00 1.89 H new ATOM 0 HE1 HIS A 56 -2.079 4.803 1.316 1.00 2.51 H new ATOM 827 N LYS A 57 -3.048 1.651 4.512 1.00 0.80 N ATOM 828 CA LYS A 57 -3.742 2.717 5.257 1.00 0.94 C ATOM 829 C LYS A 57 -4.333 2.235 6.583 1.00 0.77 C ATOM 830 O LYS A 57 -4.331 2.984 7.554 1.00 0.84 O ATOM 831 CB LYS A 57 -4.749 3.435 4.347 1.00 1.20 C ATOM 832 CG LYS A 57 -6.068 2.676 4.141 1.00 1.08 C ATOM 833 CD LYS A 57 -6.957 3.266 3.036 1.00 1.63 C ATOM 834 CE LYS A 57 -7.120 4.786 3.147 1.00 2.80 C ATOM 835 NZ LYS A 57 -8.170 5.286 2.235 1.00 2.92 N ATOM 0 H LYS A 57 -3.570 1.294 3.712 1.00 0.80 H new ATOM 0 HA LYS A 57 -3.001 3.457 5.557 1.00 0.94 H new ATOM 0 HB2 LYS A 57 -4.970 4.415 4.771 1.00 1.20 H new ATOM 0 HB3 LYS A 57 -4.286 3.605 3.375 1.00 1.20 H new ATOM 0 HG2 LYS A 57 -5.844 1.637 3.898 1.00 1.08 H new ATOM 0 HG3 LYS A 57 -6.624 2.672 5.078 1.00 1.08 H new ATOM 0 HD2 LYS A 57 -6.529 3.022 2.064 1.00 1.63 H new ATOM 0 HD3 LYS A 57 -7.940 2.797 3.078 1.00 1.63 H new ATOM 0 HE2 LYS A 57 -7.371 5.052 4.174 1.00 2.80 H new ATOM 0 HE3 LYS A 57 -6.173 5.273 2.915 1.00 2.80 H new ATOM 0 HZ1 LYS A 57 -8.254 6.318 2.335 1.00 2.92 H new ATOM 0 HZ2 LYS A 57 -7.917 5.053 1.253 1.00 2.92 H new ATOM 0 HZ3 LYS A 57 -9.078 4.840 2.474 1.00 2.92 H new ATOM 849 N GLU A 58 -4.757 0.976 6.675 1.00 0.63 N ATOM 850 CA GLU A 58 -5.167 0.365 7.954 1.00 0.65 C ATOM 851 C GLU A 58 -3.972 0.035 8.869 1.00 0.57 C ATOM 852 O GLU A 58 -4.069 0.193 10.091 1.00 0.67 O ATOM 853 CB GLU A 58 -6.044 -0.873 7.711 1.00 0.84 C ATOM 854 CG GLU A 58 -7.430 -0.480 7.173 1.00 1.11 C ATOM 855 CD GLU A 58 -8.381 -1.674 7.027 1.00 1.43 C ATOM 856 OE1 GLU A 58 -7.924 -2.842 6.931 1.00 1.60 O ATOM 857 OE2 GLU A 58 -9.617 -1.457 7.045 1.00 2.73 O ATOM 0 H GLU A 58 -4.829 0.348 5.875 1.00 0.63 H new ATOM 0 HA GLU A 58 -5.760 1.110 8.484 1.00 0.65 H new ATOM 0 HB2 GLU A 58 -5.551 -1.537 7.001 1.00 0.84 H new ATOM 0 HB3 GLU A 58 -6.157 -1.429 8.642 1.00 0.84 H new ATOM 0 HG2 GLU A 58 -7.878 0.254 7.843 1.00 1.11 H new ATOM 0 HG3 GLU A 58 -7.313 0.004 6.203 1.00 1.11 H new ATOM 864 N SER A 59 -2.813 -0.336 8.306 1.00 0.56 N ATOM 865 CA SER A 59 -1.547 -0.392 9.058 1.00 0.68 C ATOM 866 C SER A 59 -1.154 1.005 9.564 1.00 0.72 C ATOM 867 O SER A 59 -0.769 1.163 10.717 1.00 0.82 O ATOM 868 CB SER A 59 -0.440 -0.994 8.184 1.00 0.92 C ATOM 869 OG SER A 59 0.650 -1.434 8.974 1.00 1.53 O ATOM 0 H SER A 59 -2.724 -0.604 7.326 1.00 0.56 H new ATOM 0 HA SER A 59 -1.684 -1.034 9.928 1.00 0.68 H new ATOM 0 HB2 SER A 59 -0.839 -1.831 7.611 1.00 0.92 H new ATOM 0 HB3 SER A 59 -0.095 -0.251 7.465 1.00 0.92 H new ATOM 0 HG SER A 59 1.490 -1.251 8.503 1.00 1.53 H new ATOM 875 N MET A 60 -1.370 2.053 8.761 1.00 0.78 N ATOM 876 CA MET A 60 -1.185 3.447 9.181 1.00 0.95 C ATOM 877 C MET A 60 -2.214 3.911 10.235 1.00 0.96 C ATOM 878 O MET A 60 -1.868 4.670 11.142 1.00 1.10 O ATOM 879 CB MET A 60 -1.164 4.354 7.943 1.00 1.15 C ATOM 880 CG MET A 60 -0.315 5.608 8.179 1.00 1.46 C ATOM 881 SD MET A 60 1.472 5.335 8.358 1.00 1.82 S ATOM 882 CE MET A 60 1.884 4.753 6.687 1.00 2.02 C ATOM 0 H MET A 60 -1.680 1.957 7.794 1.00 0.78 H new ATOM 0 HA MET A 60 -0.223 3.519 9.688 1.00 0.95 H new ATOM 0 HB2 MET A 60 -0.768 3.800 7.092 1.00 1.15 H new ATOM 0 HB3 MET A 60 -2.183 4.646 7.687 1.00 1.15 H new ATOM 0 HG2 MET A 60 -0.477 6.294 7.348 1.00 1.46 H new ATOM 0 HG3 MET A 60 -0.679 6.105 9.078 1.00 1.46 H new ATOM 0 HE1 MET A 60 2.966 4.760 6.556 1.00 2.02 H new ATOM 0 HE2 MET A 60 1.509 3.738 6.552 1.00 2.02 H new ATOM 0 HE3 MET A 60 1.425 5.411 5.949 1.00 2.02 H new ATOM 892 N ARG A 61 -3.452 3.397 10.209 1.00 0.87 N ATOM 893 CA ARG A 61 -4.434 3.565 11.302 1.00 0.97 C ATOM 894 C ARG A 61 -3.976 2.879 12.594 1.00 0.94 C ATOM 895 O ARG A 61 -4.241 3.402 13.675 1.00 1.06 O ATOM 896 CB ARG A 61 -5.800 3.050 10.826 1.00 0.97 C ATOM 897 CG ARG A 61 -6.950 3.470 11.754 1.00 1.21 C ATOM 898 CD ARG A 61 -8.307 3.008 11.209 1.00 2.08 C ATOM 899 NE ARG A 61 -8.414 1.540 11.195 1.00 2.02 N ATOM 900 CZ ARG A 61 -9.205 0.813 10.384 1.00 3.44 C ATOM 901 NH1 ARG A 61 -10.013 1.390 9.481 1.00 5.06 N ATOM 902 NH2 ARG A 61 -9.181 -0.523 10.480 1.00 4.06 N ATOM 0 H ARG A 61 -3.807 2.848 9.426 1.00 0.87 H new ATOM 0 HA ARG A 61 -4.520 4.624 11.546 1.00 0.97 H new ATOM 0 HB2 ARG A 61 -5.995 3.425 9.821 1.00 0.97 H new ATOM 0 HB3 ARG A 61 -5.771 1.962 10.760 1.00 0.97 H new ATOM 0 HG2 ARG A 61 -6.792 3.047 12.746 1.00 1.21 H new ATOM 0 HG3 ARG A 61 -6.951 4.554 11.866 1.00 1.21 H new ATOM 0 HD2 ARG A 61 -9.107 3.426 11.821 1.00 2.08 H new ATOM 0 HD3 ARG A 61 -8.444 3.393 10.199 1.00 2.08 H new ATOM 0 HE ARG A 61 -7.836 1.027 11.861 1.00 2.02 H new ATOM 0 HH11 ARG A 61 -10.039 2.406 9.396 1.00 5.06 H new ATOM 0 HH12 ARG A 61 -10.601 0.812 8.880 1.00 5.06 H new ATOM 0 HH21 ARG A 61 -8.570 -0.975 11.160 1.00 4.06 H new ATOM 0 HH22 ARG A 61 -9.774 -1.089 9.873 1.00 4.06 H new ATOM 916 N ALA A 62 -3.203 1.794 12.497 1.00 0.83 N ATOM 917 CA ALA A 62 -2.480 1.224 13.640 1.00 0.87 C ATOM 918 C ALA A 62 -1.268 2.063 14.131 1.00 1.02 C ATOM 919 O ALA A 62 -0.699 1.729 15.171 1.00 1.24 O ATOM 920 CB ALA A 62 -2.142 -0.247 13.362 1.00 0.81 C ATOM 0 H ALA A 62 -3.060 1.285 11.625 1.00 0.83 H new ATOM 0 HA ALA A 62 -3.154 1.264 14.495 1.00 0.87 H new ATOM 0 HB1 ALA A 62 -1.605 -0.664 14.214 1.00 0.81 H new ATOM 0 HB2 ALA A 62 -3.063 -0.808 13.203 1.00 0.81 H new ATOM 0 HB3 ALA A 62 -1.517 -0.315 12.471 1.00 0.81 H new ATOM 926 N LEU A 63 -0.887 3.174 13.470 1.00 1.04 N ATOM 927 CA LEU A 63 -0.064 4.236 14.093 1.00 1.18 C ATOM 928 C LEU A 63 -0.922 5.344 14.731 1.00 1.34 C ATOM 929 O LEU A 63 -0.475 6.007 15.672 1.00 1.53 O ATOM 930 CB LEU A 63 0.943 4.851 13.097 1.00 1.24 C ATOM 931 CG LEU A 63 2.185 4.021 12.722 1.00 1.33 C ATOM 932 CD1 LEU A 63 2.844 3.341 13.919 1.00 1.52 C ATOM 933 CD2 LEU A 63 1.865 2.961 11.683 1.00 1.43 C ATOM 0 H LEU A 63 -1.137 3.362 12.499 1.00 1.04 H new ATOM 0 HA LEU A 63 0.499 3.747 14.888 1.00 1.18 H new ATOM 0 HB2 LEU A 63 0.405 5.082 12.177 1.00 1.24 H new ATOM 0 HB3 LEU A 63 1.287 5.799 13.512 1.00 1.24 H new ATOM 0 HG LEU A 63 2.887 4.746 12.310 1.00 1.33 H new ATOM 0 HD11 LEU A 63 3.712 2.774 13.583 1.00 1.52 H new ATOM 0 HD12 LEU A 63 3.161 4.097 14.638 1.00 1.52 H new ATOM 0 HD13 LEU A 63 2.131 2.666 14.392 1.00 1.52 H new ATOM 0 HD21 LEU A 63 2.768 2.399 11.447 1.00 1.43 H new ATOM 0 HD22 LEU A 63 1.108 2.283 12.076 1.00 1.43 H new ATOM 0 HD23 LEU A 63 1.489 3.440 10.779 1.00 1.43 H new ATOM 945 N GLY A 64 -2.157 5.511 14.251 1.00 1.37 N ATOM 946 CA GLY A 64 -3.204 6.349 14.844 1.00 1.55 C ATOM 947 C GLY A 64 -3.265 7.797 14.348 1.00 1.71 C ATOM 948 O GLY A 64 -4.221 8.505 14.660 1.00 1.99 O ATOM 0 H GLY A 64 -2.469 5.045 13.399 1.00 1.37 H new ATOM 0 HA2 GLY A 64 -4.169 5.879 14.654 1.00 1.55 H new ATOM 0 HA3 GLY A 64 -3.063 6.361 15.925 1.00 1.55 H new ATOM 952 N PHE A 65 -2.287 8.243 13.556 1.00 1.74 N ATOM 953 CA PHE A 65 -2.116 9.656 13.181 1.00 2.05 C ATOM 954 C PHE A 65 -2.522 9.999 11.733 1.00 2.11 C ATOM 955 O PHE A 65 -2.049 10.988 11.164 1.00 2.49 O ATOM 956 CB PHE A 65 -0.697 10.096 13.584 1.00 2.25 C ATOM 957 CG PHE A 65 0.486 9.256 13.107 1.00 2.12 C ATOM 958 CD1 PHE A 65 0.569 8.756 11.790 1.00 2.16 C ATOM 959 CD2 PHE A 65 1.552 9.009 13.997 1.00 2.79 C ATOM 960 CE1 PHE A 65 1.690 8.013 11.381 1.00 2.14 C ATOM 961 CE2 PHE A 65 2.676 8.272 13.585 1.00 2.76 C ATOM 962 CZ PHE A 65 2.746 7.773 12.273 1.00 2.06 C ATOM 0 H PHE A 65 -1.581 7.629 13.150 1.00 1.74 H new ATOM 0 HA PHE A 65 -2.835 10.255 13.740 1.00 2.05 H new ATOM 0 HB2 PHE A 65 -0.549 11.113 13.222 1.00 2.25 H new ATOM 0 HB3 PHE A 65 -0.658 10.136 14.673 1.00 2.25 H new ATOM 0 HD1 PHE A 65 -0.233 8.945 11.092 1.00 2.16 H new ATOM 0 HD2 PHE A 65 1.504 9.390 15.006 1.00 2.79 H new ATOM 0 HE1 PHE A 65 1.739 7.625 10.374 1.00 2.14 H new ATOM 0 HE2 PHE A 65 3.485 8.089 14.276 1.00 2.76 H new ATOM 0 HZ PHE A 65 3.609 7.207 11.953 1.00 2.06 H new ATOM 972 N LYS A 66 -3.378 9.170 11.112 1.00 1.89 N ATOM 973 CA LYS A 66 -3.632 9.173 9.653 1.00 1.99 C ATOM 974 C LYS A 66 -5.103 9.356 9.255 1.00 2.06 C ATOM 975 O LYS A 66 -5.398 10.242 8.451 1.00 2.38 O ATOM 976 CB LYS A 66 -3.004 7.894 9.065 1.00 1.96 C ATOM 977 CG LYS A 66 -3.189 7.704 7.545 1.00 2.21 C ATOM 978 CD LYS A 66 -2.426 8.707 6.660 1.00 2.53 C ATOM 979 CE LYS A 66 -3.284 9.891 6.205 1.00 2.91 C ATOM 980 NZ LYS A 66 -2.557 10.739 5.237 1.00 3.28 N ATOM 0 H LYS A 66 -3.923 8.468 11.612 1.00 1.89 H new ATOM 0 HA LYS A 66 -3.161 10.058 9.225 1.00 1.99 H new ATOM 0 HB2 LYS A 66 -1.937 7.899 9.286 1.00 1.96 H new ATOM 0 HB3 LYS A 66 -3.431 7.032 9.576 1.00 1.96 H new ATOM 0 HG2 LYS A 66 -2.871 6.696 7.280 1.00 2.21 H new ATOM 0 HG3 LYS A 66 -4.252 7.775 7.313 1.00 2.21 H new ATOM 0 HD2 LYS A 66 -1.563 9.083 7.210 1.00 2.53 H new ATOM 0 HD3 LYS A 66 -2.042 8.187 5.782 1.00 2.53 H new ATOM 0 HE2 LYS A 66 -4.204 9.523 5.751 1.00 2.91 H new ATOM 0 HE3 LYS A 66 -3.572 10.488 7.070 1.00 2.91 H new ATOM 0 HZ1 LYS A 66 -3.163 11.533 4.947 1.00 3.28 H new ATOM 0 HZ2 LYS A 66 -1.692 11.108 5.680 1.00 3.28 H new ATOM 0 HZ3 LYS A 66 -2.304 10.174 4.402 1.00 3.28 H new ATOM 994 N ILE A 67 -6.021 8.546 9.786 1.00 2.04 N ATOM 995 CA ILE A 67 -7.464 8.560 9.450 1.00 2.24 C ATOM 996 C ILE A 67 -8.355 8.483 10.678 1.00 2.34 C ATOM 997 O ILE A 67 -8.102 7.644 11.574 1.00 2.72 O ATOM 998 CB ILE A 67 -7.846 7.490 8.396 1.00 2.40 C ATOM 999 CG1 ILE A 67 -7.206 6.106 8.654 1.00 2.13 C ATOM 1000 CG2 ILE A 67 -7.507 8.030 6.995 1.00 2.90 C ATOM 1001 CD1 ILE A 67 -7.751 5.001 7.738 1.00 2.29 C ATOM 1002 OXT ILE A 67 -9.327 9.270 10.725 1.00 3.07 O ATOM 0 H ILE A 67 -5.784 7.839 10.482 1.00 2.04 H new ATOM 0 HA ILE A 67 -7.646 9.531 8.991 1.00 2.24 H new ATOM 0 HB ILE A 67 -8.919 7.312 8.473 1.00 2.40 H new ATOM 0 HG12 ILE A 67 -6.127 6.182 8.517 1.00 2.13 H new ATOM 0 HG13 ILE A 67 -7.376 5.823 9.693 1.00 2.13 H new ATOM 0 HG21 ILE A 67 -7.772 7.285 6.244 1.00 2.90 H new ATOM 0 HG22 ILE A 67 -8.070 8.946 6.812 1.00 2.90 H new ATOM 0 HG23 ILE A 67 -6.439 8.242 6.935 1.00 2.90 H new ATOM 0 HD11 ILE A 67 -7.259 4.057 7.973 1.00 2.29 H new ATOM 0 HD12 ILE A 67 -8.825 4.898 7.892 1.00 2.29 H new ATOM 0 HD13 ILE A 67 -7.557 5.262 6.698 1.00 2.29 H new TER 1014 ILE A 67