USER MOD reduce.3.24.130724 H: found=0, std=0, add=597, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 593 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 29 HIS : no HE2:sc= -0.803 K(o=-0.27,f=-2.3) USER MOD Set 1.2: A 61 THR OG1 : rot -177:sc= 0.537 USER MOD Set 2.1: A 14 THR OG1 : rot -73:sc= 0.0599 USER MOD Set 2.2: A 15 CYS SG : rot 180:sc= 0.0244 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -178:sc= 1.18 (180deg=1.11) USER MOD Single : A 13 MET CE :methyl -177:sc= -0.655 (180deg=-0.747) USER MOD Single : A 17 SER OG : rot 180:sc= 0.393 USER MOD Single : A 18 CYS SG : rot -103:sc= 0 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.039 F(o=-0.67,f=-0.039) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 130:sc= 0 USER MOD Single : A 27 THR OG1 : rot -85:sc= 1.23 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 170:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -30:sc= 0.956 USER MOD Single : A 42 ASN : amide:sc= 1.06 K(o=1.1,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 167:sc= 0.903 (180deg=0.84) USER MOD Single : A 45 HIS : no HE2:sc= -1.19 K(o=-1.2,f=-4!) USER MOD Single : A 47 LYS NZ :NH3+ 165:sc= 1.32 (180deg=1.09) USER MOD Single : A 48 TYR OH : rot 169:sc= -0.184 USER MOD Single : A 60 HIS : no HE2:sc= -0.293 K(o=-0.29,f=-7.2!) USER MOD Single : A 64 SER OG : rot -30:sc= 0.56 USER MOD Single : A 70 SER OG : rot 27:sc= 0.835 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.791 6.737 -13.982 1.00 5.49 N ATOM 2 CA MET A 1 7.119 7.089 -15.372 1.00 4.98 C ATOM 3 C MET A 1 6.070 6.403 -16.240 1.00 3.96 C ATOM 4 O MET A 1 5.992 5.178 -16.230 1.00 4.00 O ATOM 5 CB MET A 1 8.545 6.648 -15.733 1.00 5.61 C ATOM 6 CG MET A 1 8.912 7.002 -17.180 1.00 6.34 C ATOM 7 SD MET A 1 10.593 6.534 -17.657 1.00 7.50 S ATOM 8 CE MET A 1 10.587 7.062 -19.384 1.00 7.79 C ATOM 0 H1 MET A 1 7.458 7.208 -13.338 1.00 5.49 H new ATOM 0 H2 MET A 1 5.822 7.047 -13.765 1.00 5.49 H new ATOM 0 H3 MET A 1 6.860 5.707 -13.859 1.00 5.49 H new ATOM 0 HA MET A 1 7.100 8.168 -15.527 1.00 4.98 H new ATOM 0 HB2 MET A 1 9.253 7.123 -15.054 1.00 5.61 H new ATOM 0 HB3 MET A 1 8.638 5.572 -15.589 1.00 5.61 H new ATOM 0 HG2 MET A 1 8.207 6.513 -17.852 1.00 6.34 H new ATOM 0 HG3 MET A 1 8.793 8.076 -17.320 1.00 6.34 H new ATOM 0 HE1 MET A 1 11.556 6.846 -19.834 1.00 7.79 H new ATOM 0 HE2 MET A 1 9.808 6.526 -19.926 1.00 7.79 H new ATOM 0 HE3 MET A 1 10.394 8.134 -19.436 1.00 7.79 H new ATOM 20 N GLY A 2 5.155 7.184 -16.822 1.00 4.26 N ATOM 21 CA GLY A 2 3.760 6.776 -16.742 1.00 4.49 C ATOM 22 C GLY A 2 3.382 6.739 -15.256 1.00 4.07 C ATOM 23 O GLY A 2 4.151 7.223 -14.424 1.00 4.20 O ATOM 0 H GLY A 2 5.342 8.052 -17.325 1.00 4.26 H new ATOM 0 HA2 GLY A 2 3.123 7.475 -17.284 1.00 4.49 H new ATOM 0 HA3 GLY A 2 3.619 5.797 -17.199 1.00 4.49 H new ATOM 27 N ASP A 3 2.241 6.153 -14.905 1.00 4.05 N ATOM 28 CA ASP A 3 1.862 5.912 -13.524 1.00 3.72 C ATOM 29 C ASP A 3 2.551 4.636 -13.033 1.00 2.77 C ATOM 30 O ASP A 3 2.065 3.536 -13.277 1.00 3.37 O ATOM 31 CB ASP A 3 0.325 5.847 -13.414 1.00 4.72 C ATOM 32 CG ASP A 3 -0.344 4.873 -14.380 1.00 5.15 C ATOM 33 OD1 ASP A 3 0.044 4.876 -15.571 1.00 5.32 O ATOM 34 OD2 ASP A 3 -1.298 4.199 -13.930 1.00 6.01 O ATOM 0 H ASP A 3 1.549 5.830 -15.581 1.00 4.05 H new ATOM 0 HA ASP A 3 2.191 6.728 -12.881 1.00 3.72 H new ATOM 0 HB2 ASP A 3 0.059 5.567 -12.395 1.00 4.72 H new ATOM 0 HB3 ASP A 3 -0.080 6.844 -13.586 1.00 4.72 H new ATOM 39 N GLY A 4 3.702 4.770 -12.363 1.00 1.78 N ATOM 40 CA GLY A 4 4.441 3.635 -11.820 1.00 1.43 C ATOM 41 C GLY A 4 3.558 2.754 -10.932 1.00 1.27 C ATOM 42 O GLY A 4 2.722 3.272 -10.191 1.00 1.61 O ATOM 0 H GLY A 4 4.144 5.672 -12.184 1.00 1.78 H new ATOM 0 HA2 GLY A 4 4.844 3.038 -12.638 1.00 1.43 H new ATOM 0 HA3 GLY A 4 5.291 3.998 -11.242 1.00 1.43 H new ATOM 46 N VAL A 5 3.726 1.427 -11.015 1.00 1.11 N ATOM 47 CA VAL A 5 2.904 0.452 -10.304 1.00 1.06 C ATOM 48 C VAL A 5 3.771 -0.455 -9.437 1.00 1.13 C ATOM 49 O VAL A 5 4.753 -1.017 -9.919 1.00 1.60 O ATOM 50 CB VAL A 5 2.011 -0.342 -11.274 1.00 1.48 C ATOM 51 CG1 VAL A 5 1.192 0.628 -12.129 1.00 3.36 C ATOM 52 CG2 VAL A 5 2.775 -1.295 -12.203 1.00 2.10 C ATOM 0 H VAL A 5 4.452 0.999 -11.590 1.00 1.11 H new ATOM 0 HA VAL A 5 2.233 0.991 -9.636 1.00 1.06 H new ATOM 0 HB VAL A 5 1.372 -0.964 -10.646 1.00 1.48 H new ATOM 0 HG11 VAL A 5 0.560 0.064 -12.815 1.00 3.36 H new ATOM 0 HG12 VAL A 5 0.566 1.244 -11.483 1.00 3.36 H new ATOM 0 HG13 VAL A 5 1.865 1.268 -12.699 1.00 3.36 H new ATOM 0 HG21 VAL A 5 2.070 -1.814 -12.852 1.00 2.10 H new ATOM 0 HG22 VAL A 5 3.477 -0.725 -12.812 1.00 2.10 H new ATOM 0 HG23 VAL A 5 3.322 -2.024 -11.606 1.00 2.10 H new ATOM 62 N LEU A 6 3.409 -0.584 -8.159 1.00 0.87 N ATOM 63 CA LEU A 6 4.014 -1.495 -7.210 1.00 1.08 C ATOM 64 C LEU A 6 2.903 -2.323 -6.575 1.00 0.96 C ATOM 65 O LEU A 6 1.997 -1.784 -5.935 1.00 0.94 O ATOM 66 CB LEU A 6 4.793 -0.735 -6.132 1.00 1.19 C ATOM 67 CG LEU A 6 6.158 -0.151 -6.543 1.00 2.70 C ATOM 68 CD1 LEU A 6 7.108 -1.190 -7.146 1.00 3.52 C ATOM 69 CD2 LEU A 6 6.070 1.084 -7.450 1.00 4.37 C ATOM 0 H LEU A 6 2.656 -0.031 -7.750 1.00 0.87 H new ATOM 0 HA LEU A 6 4.723 -2.142 -7.727 1.00 1.08 H new ATOM 0 HB2 LEU A 6 4.168 0.083 -5.774 1.00 1.19 H new ATOM 0 HB3 LEU A 6 4.951 -1.408 -5.289 1.00 1.19 H new ATOM 0 HG LEU A 6 6.584 0.182 -5.597 1.00 2.70 H new ATOM 0 HD11 LEU A 6 8.050 -0.710 -7.413 1.00 3.52 H new ATOM 0 HD12 LEU A 6 7.296 -1.978 -6.417 1.00 3.52 H new ATOM 0 HD13 LEU A 6 6.655 -1.622 -8.038 1.00 3.52 H new ATOM 0 HD21 LEU A 6 7.075 1.431 -7.691 1.00 4.37 H new ATOM 0 HD22 LEU A 6 5.545 0.824 -8.369 1.00 4.37 H new ATOM 0 HD23 LEU A 6 5.527 1.876 -6.934 1.00 4.37 H new ATOM 81 N GLU A 7 3.000 -3.642 -6.750 1.00 1.03 N ATOM 82 CA GLU A 7 2.069 -4.593 -6.187 1.00 1.12 C ATOM 83 C GLU A 7 2.718 -5.225 -4.959 1.00 1.20 C ATOM 84 O GLU A 7 3.657 -6.016 -5.101 1.00 1.48 O ATOM 85 CB GLU A 7 1.705 -5.641 -7.246 1.00 1.33 C ATOM 86 CG GLU A 7 0.217 -5.950 -7.135 1.00 1.34 C ATOM 87 CD GLU A 7 -0.634 -5.042 -7.993 1.00 1.48 C ATOM 88 OE1 GLU A 7 -0.168 -3.938 -8.329 1.00 2.41 O ATOM 89 OE2 GLU A 7 -1.756 -5.498 -8.320 1.00 2.26 O ATOM 0 H GLU A 7 3.743 -4.076 -7.297 1.00 1.03 H new ATOM 0 HA GLU A 7 1.144 -4.105 -5.881 1.00 1.12 H new ATOM 0 HB2 GLU A 7 1.940 -5.269 -8.243 1.00 1.33 H new ATOM 0 HB3 GLU A 7 2.291 -6.548 -7.098 1.00 1.33 H new ATOM 0 HG2 GLU A 7 0.043 -6.986 -7.426 1.00 1.34 H new ATOM 0 HG3 GLU A 7 -0.093 -5.855 -6.094 1.00 1.34 H new ATOM 96 N LEU A 8 2.239 -4.865 -3.766 1.00 1.03 N ATOM 97 CA LEU A 8 2.830 -5.301 -2.509 1.00 0.98 C ATOM 98 C LEU A 8 1.839 -6.134 -1.698 1.00 0.73 C ATOM 99 O LEU A 8 0.634 -5.933 -1.820 1.00 0.76 O ATOM 100 CB LEU A 8 3.453 -4.090 -1.784 1.00 1.24 C ATOM 101 CG LEU A 8 2.548 -2.955 -1.294 1.00 1.22 C ATOM 102 CD1 LEU A 8 1.824 -3.337 -0.004 1.00 1.84 C ATOM 103 CD2 LEU A 8 3.438 -1.744 -0.987 1.00 1.94 C ATOM 0 H LEU A 8 1.426 -4.260 -3.650 1.00 1.03 H new ATOM 0 HA LEU A 8 3.659 -5.987 -2.684 1.00 0.98 H new ATOM 0 HB2 LEU A 8 3.996 -4.471 -0.919 1.00 1.24 H new ATOM 0 HB3 LEU A 8 4.191 -3.652 -2.456 1.00 1.24 H new ATOM 0 HG LEU A 8 1.807 -2.741 -2.064 1.00 1.22 H new ATOM 0 HD11 LEU A 8 1.191 -2.510 0.316 1.00 1.84 H new ATOM 0 HD12 LEU A 8 1.208 -4.219 -0.180 1.00 1.84 H new ATOM 0 HD13 LEU A 8 2.556 -3.555 0.773 1.00 1.84 H new ATOM 0 HD21 LEU A 8 2.820 -0.918 -0.635 1.00 1.94 H new ATOM 0 HD22 LEU A 8 4.161 -2.010 -0.216 1.00 1.94 H new ATOM 0 HD23 LEU A 8 3.966 -1.442 -1.891 1.00 1.94 H new ATOM 115 N VAL A 9 2.325 -7.100 -0.913 1.00 0.63 N ATOM 116 CA VAL A 9 1.516 -7.873 0.018 1.00 0.61 C ATOM 117 C VAL A 9 1.287 -7.043 1.288 1.00 0.82 C ATOM 118 O VAL A 9 2.135 -6.221 1.637 1.00 1.23 O ATOM 119 CB VAL A 9 2.146 -9.249 0.298 1.00 0.68 C ATOM 120 CG1 VAL A 9 3.263 -9.165 1.336 1.00 1.81 C ATOM 121 CG2 VAL A 9 1.105 -10.274 0.766 1.00 1.61 C ATOM 0 H VAL A 9 3.309 -7.367 -0.911 1.00 0.63 H new ATOM 0 HA VAL A 9 0.542 -8.085 -0.424 1.00 0.61 H new ATOM 0 HB VAL A 9 2.567 -9.581 -0.651 1.00 0.68 H new ATOM 0 HG11 VAL A 9 3.680 -10.158 1.503 1.00 1.81 H new ATOM 0 HG12 VAL A 9 4.046 -8.499 0.974 1.00 1.81 H new ATOM 0 HG13 VAL A 9 2.861 -8.778 2.272 1.00 1.81 H new ATOM 0 HG21 VAL A 9 1.594 -11.230 0.952 1.00 1.61 H new ATOM 0 HG22 VAL A 9 0.635 -9.922 1.684 1.00 1.61 H new ATOM 0 HG23 VAL A 9 0.345 -10.399 -0.005 1.00 1.61 H new ATOM 131 N VAL A 10 0.164 -7.266 1.975 1.00 0.61 N ATOM 132 CA VAL A 10 -0.163 -6.662 3.262 1.00 0.65 C ATOM 133 C VAL A 10 -0.733 -7.735 4.196 1.00 0.70 C ATOM 134 O VAL A 10 -1.950 -7.920 4.282 1.00 1.42 O ATOM 135 CB VAL A 10 -1.138 -5.483 3.083 1.00 0.73 C ATOM 136 CG1 VAL A 10 -0.407 -4.234 2.594 1.00 2.10 C ATOM 137 CG2 VAL A 10 -2.295 -5.771 2.115 1.00 2.19 C ATOM 0 H VAL A 10 -0.565 -7.894 1.636 1.00 0.61 H new ATOM 0 HA VAL A 10 0.743 -6.257 3.713 1.00 0.65 H new ATOM 0 HB VAL A 10 -1.563 -5.322 4.074 1.00 0.73 H new ATOM 0 HG11 VAL A 10 -1.120 -3.418 2.476 1.00 2.10 H new ATOM 0 HG12 VAL A 10 0.354 -3.950 3.321 1.00 2.10 H new ATOM 0 HG13 VAL A 10 0.067 -4.442 1.635 1.00 2.10 H new ATOM 0 HG21 VAL A 10 -2.937 -4.893 2.043 1.00 2.19 H new ATOM 0 HG22 VAL A 10 -1.894 -6.009 1.130 1.00 2.19 H new ATOM 0 HG23 VAL A 10 -2.877 -6.616 2.484 1.00 2.19 H new ATOM 147 N ARG A 11 0.137 -8.451 4.912 1.00 0.72 N ATOM 148 CA ARG A 11 -0.301 -9.489 5.835 1.00 0.82 C ATOM 149 C ARG A 11 -0.578 -8.892 7.218 1.00 0.77 C ATOM 150 O ARG A 11 0.347 -8.542 7.957 1.00 1.30 O ATOM 151 CB ARG A 11 0.640 -10.701 5.838 1.00 1.30 C ATOM 152 CG ARG A 11 2.139 -10.452 6.018 1.00 1.16 C ATOM 153 CD ARG A 11 2.695 -11.155 7.262 1.00 1.51 C ATOM 154 NE ARG A 11 2.119 -10.571 8.485 1.00 3.39 N ATOM 155 CZ ARG A 11 2.693 -10.528 9.696 1.00 4.59 C ATOM 156 NH1 ARG A 11 3.850 -11.145 9.932 1.00 4.33 N ATOM 157 NH2 ARG A 11 2.118 -9.810 10.665 1.00 6.58 N ATOM 0 H ARG A 11 1.148 -8.327 4.867 1.00 0.72 H new ATOM 0 HA ARG A 11 -1.250 -9.894 5.484 1.00 0.82 H new ATOM 0 HB2 ARG A 11 0.316 -11.372 6.634 1.00 1.30 H new ATOM 0 HB3 ARG A 11 0.501 -11.232 4.896 1.00 1.30 H new ATOM 0 HG2 ARG A 11 2.673 -10.803 5.135 1.00 1.16 H new ATOM 0 HG3 ARG A 11 2.321 -9.380 6.096 1.00 1.16 H new ATOM 0 HD2 ARG A 11 2.466 -12.220 7.218 1.00 1.51 H new ATOM 0 HD3 ARG A 11 3.781 -11.063 7.284 1.00 1.51 H new ATOM 0 HE ARG A 11 1.190 -10.158 8.403 1.00 3.39 H new ATOM 0 HH11 ARG A 11 4.314 -11.661 9.185 1.00 4.33 H new ATOM 0 HH12 ARG A 11 4.271 -11.101 10.860 1.00 4.33 H new ATOM 0 HH21 ARG A 11 1.253 -9.303 10.479 1.00 6.58 H new ATOM 0 HH22 ARG A 11 2.544 -9.769 11.591 1.00 6.58 H new ATOM 171 N GLY A 12 -1.864 -8.798 7.570 1.00 0.78 N ATOM 172 CA GLY A 12 -2.333 -8.236 8.831 1.00 0.85 C ATOM 173 C GLY A 12 -3.787 -7.758 8.745 1.00 0.84 C ATOM 174 O GLY A 12 -4.442 -7.597 9.773 1.00 1.54 O ATOM 0 H GLY A 12 -2.622 -9.120 6.968 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -2.245 -8.986 9.617 1.00 0.85 H new ATOM 0 HA3 GLY A 12 -1.693 -7.400 9.115 1.00 0.85 H new ATOM 178 N MET A 13 -4.298 -7.501 7.533 1.00 0.72 N ATOM 179 CA MET A 13 -5.690 -7.105 7.360 1.00 0.82 C ATOM 180 C MET A 13 -6.655 -8.201 7.824 1.00 1.00 C ATOM 181 O MET A 13 -6.258 -9.337 8.074 1.00 1.72 O ATOM 182 CB MET A 13 -5.981 -6.760 5.899 1.00 1.26 C ATOM 183 CG MET A 13 -5.058 -5.688 5.320 1.00 0.90 C ATOM 184 SD MET A 13 -5.717 -4.910 3.827 1.00 1.62 S ATOM 185 CE MET A 13 -6.064 -6.354 2.815 1.00 1.09 C ATOM 0 H MET A 13 -3.765 -7.562 6.665 1.00 0.72 H new ATOM 0 HA MET A 13 -5.847 -6.222 7.979 1.00 0.82 H new ATOM 0 HB2 MET A 13 -5.893 -7.665 5.298 1.00 1.26 H new ATOM 0 HB3 MET A 13 -7.013 -6.421 5.815 1.00 1.26 H new ATOM 0 HG2 MET A 13 -4.884 -4.921 6.075 1.00 0.90 H new ATOM 0 HG3 MET A 13 -4.091 -6.135 5.092 1.00 0.90 H new ATOM 0 HE1 MET A 13 -6.427 -6.035 1.838 1.00 1.09 H new ATOM 0 HE2 MET A 13 -5.152 -6.938 2.690 1.00 1.09 H new ATOM 0 HE3 MET A 13 -6.823 -6.966 3.302 1.00 1.09 H new ATOM 195 N THR A 14 -7.941 -7.847 7.903 1.00 0.81 N ATOM 196 CA THR A 14 -8.994 -8.739 8.372 1.00 1.04 C ATOM 197 C THR A 14 -10.366 -8.272 7.875 1.00 1.11 C ATOM 198 O THR A 14 -11.165 -9.091 7.428 1.00 2.35 O ATOM 199 CB THR A 14 -8.915 -8.901 9.905 1.00 1.29 C ATOM 200 OG1 THR A 14 -10.025 -9.613 10.414 1.00 2.18 O ATOM 201 CG2 THR A 14 -8.787 -7.577 10.667 1.00 1.29 C ATOM 0 H THR A 14 -8.279 -6.922 7.639 1.00 0.81 H new ATOM 0 HA THR A 14 -8.845 -9.732 7.948 1.00 1.04 H new ATOM 0 HB THR A 14 -7.998 -9.467 10.071 1.00 1.29 H new ATOM 0 HG1 THR A 14 -10.822 -9.043 10.382 1.00 2.18 H new ATOM 0 HG21 THR A 14 -8.737 -7.777 11.737 1.00 1.29 H new ATOM 0 HG22 THR A 14 -7.880 -7.062 10.351 1.00 1.29 H new ATOM 0 HG23 THR A 14 -9.653 -6.950 10.455 1.00 1.29 H new ATOM 209 N CYS A 15 -10.659 -6.968 7.959 1.00 0.97 N ATOM 210 CA CYS A 15 -12.006 -6.445 7.753 1.00 0.97 C ATOM 211 C CYS A 15 -11.965 -5.160 6.929 1.00 0.83 C ATOM 212 O CYS A 15 -10.916 -4.524 6.811 1.00 1.00 O ATOM 213 CB CYS A 15 -12.662 -6.189 9.118 1.00 1.28 C ATOM 214 SG CYS A 15 -13.105 -7.760 9.902 1.00 2.62 S ATOM 0 H CYS A 15 -9.966 -6.250 8.172 1.00 0.97 H new ATOM 0 HA CYS A 15 -12.595 -7.177 7.201 1.00 0.97 H new ATOM 0 HB2 CYS A 15 -11.978 -5.634 9.760 1.00 1.28 H new ATOM 0 HB3 CYS A 15 -13.552 -5.573 8.992 1.00 1.28 H new ATOM 0 HG CYS A 15 -13.657 -7.529 11.056 1.00 2.62 H new ATOM 220 N ALA A 16 -13.136 -4.772 6.403 1.00 0.91 N ATOM 221 CA ALA A 16 -13.373 -3.575 5.596 1.00 0.81 C ATOM 222 C ALA A 16 -12.686 -2.334 6.174 1.00 0.80 C ATOM 223 O ALA A 16 -12.154 -1.507 5.442 1.00 1.23 O ATOM 224 CB ALA A 16 -14.882 -3.346 5.481 1.00 0.92 C ATOM 0 H ALA A 16 -13.987 -5.318 6.539 1.00 0.91 H new ATOM 0 HA ALA A 16 -12.939 -3.739 4.609 1.00 0.81 H new ATOM 0 HB1 ALA A 16 -15.070 -2.456 4.881 1.00 0.92 H new ATOM 0 HB2 ALA A 16 -15.346 -4.210 5.004 1.00 0.92 H new ATOM 0 HB3 ALA A 16 -15.306 -3.210 6.476 1.00 0.92 H new ATOM 230 N SER A 17 -12.697 -2.223 7.501 1.00 0.72 N ATOM 231 CA SER A 17 -11.936 -1.241 8.258 1.00 0.63 C ATOM 232 C SER A 17 -10.442 -1.255 7.894 1.00 0.50 C ATOM 233 O SER A 17 -9.967 -0.385 7.174 1.00 0.64 O ATOM 234 CB SER A 17 -12.153 -1.551 9.736 1.00 0.81 C ATOM 235 OG SER A 17 -11.795 -2.900 10.006 1.00 0.88 O ATOM 0 H SER A 17 -13.255 -2.836 8.095 1.00 0.72 H new ATOM 0 HA SER A 17 -12.283 -0.236 8.018 1.00 0.63 H new ATOM 0 HB2 SER A 17 -11.555 -0.877 10.349 1.00 0.81 H new ATOM 0 HB3 SER A 17 -13.196 -1.382 10.002 1.00 0.81 H new ATOM 0 HG SER A 17 -11.935 -3.092 10.957 1.00 0.88 H new ATOM 241 N CYS A 18 -9.688 -2.232 8.404 1.00 0.64 N ATOM 242 CA CYS A 18 -8.271 -2.427 8.109 1.00 0.60 C ATOM 243 C CYS A 18 -7.980 -2.237 6.626 1.00 0.61 C ATOM 244 O CYS A 18 -6.995 -1.598 6.269 1.00 0.71 O ATOM 245 CB CYS A 18 -7.818 -3.825 8.546 1.00 0.79 C ATOM 246 SG CYS A 18 -7.598 -3.864 10.339 1.00 1.23 S ATOM 0 H CYS A 18 -10.059 -2.927 9.051 1.00 0.64 H new ATOM 0 HA CYS A 18 -7.715 -1.675 8.669 1.00 0.60 H new ATOM 0 HB2 CYS A 18 -8.557 -4.567 8.245 1.00 0.79 H new ATOM 0 HB3 CYS A 18 -6.883 -4.086 8.050 1.00 0.79 H new ATOM 0 HG CYS A 18 -6.330 -3.813 10.622 1.00 1.23 H new ATOM 252 N VAL A 19 -8.858 -2.769 5.775 1.00 0.63 N ATOM 253 CA VAL A 19 -8.817 -2.530 4.343 1.00 0.68 C ATOM 254 C VAL A 19 -8.794 -1.024 4.033 1.00 0.66 C ATOM 255 O VAL A 19 -7.761 -0.487 3.630 1.00 0.74 O ATOM 256 CB VAL A 19 -9.971 -3.306 3.681 1.00 0.72 C ATOM 257 CG1 VAL A 19 -10.383 -2.799 2.295 1.00 0.78 C ATOM 258 CG2 VAL A 19 -9.603 -4.789 3.598 1.00 0.84 C ATOM 0 H VAL A 19 -9.620 -3.381 6.068 1.00 0.63 H new ATOM 0 HA VAL A 19 -7.890 -2.908 3.912 1.00 0.68 H new ATOM 0 HB VAL A 19 -10.840 -3.144 4.319 1.00 0.72 H new ATOM 0 HG11 VAL A 19 -11.201 -3.409 1.913 1.00 0.78 H new ATOM 0 HG12 VAL A 19 -10.708 -1.761 2.369 1.00 0.78 H new ATOM 0 HG13 VAL A 19 -9.533 -2.866 1.616 1.00 0.78 H new ATOM 0 HG21 VAL A 19 -10.418 -5.341 3.130 1.00 0.84 H new ATOM 0 HG22 VAL A 19 -8.697 -4.906 3.003 1.00 0.84 H new ATOM 0 HG23 VAL A 19 -9.431 -5.178 4.602 1.00 0.84 H new ATOM 268 N HIS A 20 -9.916 -0.322 4.227 1.00 0.60 N ATOM 269 CA HIS A 20 -10.040 1.056 3.770 1.00 0.63 C ATOM 270 C HIS A 20 -9.109 2.005 4.526 1.00 0.58 C ATOM 271 O HIS A 20 -8.823 3.099 4.047 1.00 0.60 O ATOM 272 CB HIS A 20 -11.507 1.507 3.675 1.00 0.71 C ATOM 273 CG HIS A 20 -12.237 1.984 4.911 1.00 0.71 C ATOM 274 ND1 HIS A 20 -11.814 2.007 6.215 1.00 1.00 N flip ATOM 275 CD2 HIS A 20 -13.468 2.597 4.883 1.00 0.83 C flip ATOM 276 CE1 HIS A 20 -12.789 2.635 6.987 1.00 0.94 C flip ATOM 277 NE2 HIS A 20 -13.766 2.974 6.136 1.00 0.88 N flip ATOM 0 H HIS A 20 -10.745 -0.688 4.696 1.00 0.60 H new ATOM 0 HA HIS A 20 -9.681 1.100 2.742 1.00 0.63 H new ATOM 0 HB2 HIS A 20 -11.551 2.313 2.942 1.00 0.71 H new ATOM 0 HB3 HIS A 20 -12.076 0.672 3.265 1.00 0.71 H new ATOM 0 HD2 HIS A 20 -14.084 2.748 4.009 1.00 0.83 H new ATOM 0 HE1 HIS A 20 -12.762 2.812 8.052 1.00 0.94 H new ATOM 0 HE2 HIS A 20 -14.624 3.456 6.405 1.00 0.88 H new ATOM 285 N LYS A 21 -8.607 1.581 5.691 1.00 0.54 N ATOM 286 CA LYS A 21 -7.617 2.311 6.457 1.00 0.52 C ATOM 287 C LYS A 21 -6.405 2.597 5.575 1.00 0.40 C ATOM 288 O LYS A 21 -5.897 3.717 5.556 1.00 0.43 O ATOM 289 CB LYS A 21 -7.214 1.482 7.688 1.00 0.64 C ATOM 290 CG LYS A 21 -6.440 2.284 8.741 1.00 0.54 C ATOM 291 CD LYS A 21 -7.399 3.151 9.566 1.00 1.54 C ATOM 292 CE LYS A 21 -6.647 3.902 10.673 1.00 2.13 C ATOM 293 NZ LYS A 21 -7.552 4.724 11.504 1.00 3.51 N ATOM 0 H LYS A 21 -8.889 0.703 6.127 1.00 0.54 H new ATOM 0 HA LYS A 21 -8.031 3.260 6.797 1.00 0.52 H new ATOM 0 HB2 LYS A 21 -8.112 1.068 8.147 1.00 0.64 H new ATOM 0 HB3 LYS A 21 -6.603 0.639 7.364 1.00 0.64 H new ATOM 0 HG2 LYS A 21 -5.898 1.604 9.398 1.00 0.54 H new ATOM 0 HG3 LYS A 21 -5.698 2.916 8.253 1.00 0.54 H new ATOM 0 HD2 LYS A 21 -7.902 3.865 8.914 1.00 1.54 H new ATOM 0 HD3 LYS A 21 -8.173 2.524 10.008 1.00 1.54 H new ATOM 0 HE2 LYS A 21 -6.126 3.185 11.307 1.00 2.13 H new ATOM 0 HE3 LYS A 21 -5.887 4.542 10.224 1.00 2.13 H new ATOM 0 HZ1 LYS A 21 -7.001 5.213 12.238 1.00 3.51 H new ATOM 0 HZ2 LYS A 21 -8.031 5.427 10.905 1.00 3.51 H new ATOM 0 HZ3 LYS A 21 -8.262 4.112 11.954 1.00 3.51 H new ATOM 307 N ILE A 22 -5.942 1.575 4.852 1.00 0.38 N ATOM 308 CA ILE A 22 -4.748 1.672 4.030 1.00 0.38 C ATOM 309 C ILE A 22 -5.008 2.709 2.949 1.00 0.39 C ATOM 310 O ILE A 22 -4.328 3.727 2.906 1.00 0.38 O ATOM 311 CB ILE A 22 -4.382 0.293 3.464 1.00 0.42 C ATOM 312 CG1 ILE A 22 -4.041 -0.637 4.636 1.00 0.44 C ATOM 313 CG2 ILE A 22 -3.197 0.355 2.487 1.00 0.45 C ATOM 314 CD1 ILE A 22 -4.112 -2.102 4.240 1.00 0.59 C ATOM 0 H ILE A 22 -6.389 0.659 4.824 1.00 0.38 H new ATOM 0 HA ILE A 22 -3.888 1.995 4.616 1.00 0.38 H new ATOM 0 HB ILE A 22 -5.236 -0.084 2.902 1.00 0.42 H new ATOM 0 HG12 ILE A 22 -3.040 -0.408 5.001 1.00 0.44 H new ATOM 0 HG13 ILE A 22 -4.730 -0.450 5.459 1.00 0.44 H new ATOM 0 HG21 ILE A 22 -2.979 -0.646 2.116 1.00 0.45 H new ATOM 0 HG22 ILE A 22 -3.449 1.005 1.650 1.00 0.45 H new ATOM 0 HG23 ILE A 22 -2.321 0.750 3.002 1.00 0.45 H new ATOM 0 HD11 ILE A 22 -3.863 -2.724 5.100 1.00 0.59 H new ATOM 0 HD12 ILE A 22 -5.120 -2.339 3.901 1.00 0.59 H new ATOM 0 HD13 ILE A 22 -3.403 -2.296 3.435 1.00 0.59 H new ATOM 326 N GLU A 23 -6.012 2.480 2.104 1.00 0.45 N ATOM 327 CA GLU A 23 -6.375 3.406 1.042 1.00 0.56 C ATOM 328 C GLU A 23 -6.543 4.822 1.595 1.00 0.56 C ATOM 329 O GLU A 23 -5.835 5.738 1.177 1.00 0.63 O ATOM 330 CB GLU A 23 -7.635 2.888 0.344 1.00 0.77 C ATOM 331 CG GLU A 23 -7.273 1.645 -0.480 1.00 1.14 C ATOM 332 CD GLU A 23 -8.486 0.886 -1.002 1.00 1.75 C ATOM 333 OE1 GLU A 23 -9.616 1.314 -0.687 1.00 2.30 O ATOM 334 OE2 GLU A 23 -8.245 -0.130 -1.689 1.00 2.97 O ATOM 0 H GLU A 23 -6.596 1.644 2.140 1.00 0.45 H new ATOM 0 HA GLU A 23 -5.578 3.463 0.301 1.00 0.56 H new ATOM 0 HB2 GLU A 23 -8.400 2.642 1.081 1.00 0.77 H new ATOM 0 HB3 GLU A 23 -8.052 3.660 -0.302 1.00 0.77 H new ATOM 0 HG2 GLU A 23 -6.653 1.947 -1.324 1.00 1.14 H new ATOM 0 HG3 GLU A 23 -6.672 0.975 0.134 1.00 1.14 H new ATOM 341 N SER A 24 -7.443 5.002 2.562 1.00 0.58 N ATOM 342 CA SER A 24 -7.736 6.299 3.155 1.00 0.69 C ATOM 343 C SER A 24 -6.478 6.964 3.727 1.00 0.67 C ATOM 344 O SER A 24 -6.386 8.189 3.711 1.00 1.04 O ATOM 345 CB SER A 24 -8.841 6.162 4.213 1.00 0.76 C ATOM 346 OG SER A 24 -9.256 7.439 4.667 1.00 1.09 O ATOM 0 H SER A 24 -7.993 4.240 2.957 1.00 0.58 H new ATOM 0 HA SER A 24 -8.100 6.957 2.366 1.00 0.69 H new ATOM 0 HB2 SER A 24 -9.691 5.626 3.792 1.00 0.76 H new ATOM 0 HB3 SER A 24 -8.476 5.572 5.054 1.00 0.76 H new ATOM 0 HG SER A 24 -9.961 7.334 5.339 1.00 1.09 H new ATOM 352 N SER A 25 -5.529 6.187 4.257 1.00 0.41 N ATOM 353 CA SER A 25 -4.237 6.709 4.676 1.00 0.39 C ATOM 354 C SER A 25 -3.398 7.100 3.465 1.00 0.38 C ATOM 355 O SER A 25 -3.055 8.267 3.297 1.00 0.58 O ATOM 356 CB SER A 25 -3.544 5.708 5.608 1.00 0.46 C ATOM 357 OG SER A 25 -2.368 6.262 6.169 1.00 0.99 O ATOM 0 H SER A 25 -5.639 5.184 4.405 1.00 0.41 H new ATOM 0 HA SER A 25 -4.376 7.624 5.251 1.00 0.39 H new ATOM 0 HB2 SER A 25 -4.228 5.415 6.405 1.00 0.46 H new ATOM 0 HB3 SER A 25 -3.295 4.803 5.054 1.00 0.46 H new ATOM 0 HG SER A 25 -2.377 6.133 7.140 1.00 0.99 H new ATOM 363 N LEU A 26 -3.018 6.145 2.621 1.00 0.33 N ATOM 364 CA LEU A 26 -2.001 6.413 1.625 1.00 0.38 C ATOM 365 C LEU A 26 -2.472 7.452 0.605 1.00 0.43 C ATOM 366 O LEU A 26 -1.670 8.256 0.144 1.00 0.55 O ATOM 367 CB LEU A 26 -1.500 5.152 0.935 1.00 0.43 C ATOM 368 CG LEU A 26 -0.589 4.238 1.765 1.00 0.62 C ATOM 369 CD1 LEU A 26 -1.158 3.687 3.073 1.00 2.06 C ATOM 370 CD2 LEU A 26 -0.228 3.059 0.870 1.00 2.15 C ATOM 0 H LEU A 26 -3.394 5.197 2.610 1.00 0.33 H new ATOM 0 HA LEU A 26 -1.151 6.831 2.165 1.00 0.38 H new ATOM 0 HB2 LEU A 26 -2.365 4.572 0.613 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -0.961 5.446 0.035 1.00 0.43 H new ATOM 0 HG LEU A 26 0.250 4.858 2.079 1.00 0.62 H new ATOM 0 HD11 LEU A 26 -0.412 3.058 3.558 1.00 2.06 H new ATOM 0 HD12 LEU A 26 -1.420 4.514 3.733 1.00 2.06 H new ATOM 0 HD13 LEU A 26 -2.049 3.096 2.862 1.00 2.06 H new ATOM 0 HD21 LEU A 26 0.422 2.375 1.415 1.00 2.15 H new ATOM 0 HD22 LEU A 26 -1.137 2.536 0.572 1.00 2.15 H new ATOM 0 HD23 LEU A 26 0.289 3.422 -0.018 1.00 2.15 H new ATOM 382 N THR A 27 -3.769 7.492 0.279 1.00 0.43 N ATOM 383 CA THR A 27 -4.299 8.526 -0.609 1.00 0.54 C ATOM 384 C THR A 27 -4.021 9.948 -0.096 1.00 0.66 C ATOM 385 O THR A 27 -4.106 10.900 -0.869 1.00 1.25 O ATOM 386 CB THR A 27 -5.795 8.305 -0.879 1.00 0.64 C ATOM 387 OG1 THR A 27 -6.517 8.240 0.331 1.00 2.23 O ATOM 388 CG2 THR A 27 -6.041 7.045 -1.717 1.00 1.92 C ATOM 0 H THR A 27 -4.464 6.825 0.615 1.00 0.43 H new ATOM 0 HA THR A 27 -3.766 8.434 -1.556 1.00 0.54 H new ATOM 0 HB THR A 27 -6.151 9.160 -1.454 1.00 0.64 H new ATOM 0 HG1 THR A 27 -6.481 7.327 0.684 1.00 2.23 H new ATOM 0 HG21 THR A 27 -7.111 6.924 -1.886 1.00 1.92 H new ATOM 0 HG22 THR A 27 -5.531 7.140 -2.675 1.00 1.92 H new ATOM 0 HG23 THR A 27 -5.657 6.174 -1.186 1.00 1.92 H new ATOM 396 N LYS A 28 -3.664 10.118 1.184 1.00 0.63 N ATOM 397 CA LYS A 28 -3.218 11.400 1.703 1.00 0.63 C ATOM 398 C LYS A 28 -1.926 11.852 1.020 1.00 0.57 C ATOM 399 O LYS A 28 -1.726 13.047 0.803 1.00 0.74 O ATOM 400 CB LYS A 28 -3.013 11.326 3.225 1.00 0.83 C ATOM 401 CG LYS A 28 -4.236 10.817 4.008 1.00 1.42 C ATOM 402 CD LYS A 28 -5.169 11.917 4.534 1.00 2.53 C ATOM 403 CE LYS A 28 -5.832 12.701 3.393 1.00 3.93 C ATOM 404 NZ LYS A 28 -6.971 13.516 3.863 1.00 4.97 N ATOM 0 H LYS A 28 -3.679 9.371 1.878 1.00 0.63 H new ATOM 0 HA LYS A 28 -3.994 12.134 1.488 1.00 0.63 H new ATOM 0 HB2 LYS A 28 -2.166 10.673 3.434 1.00 0.83 H new ATOM 0 HB3 LYS A 28 -2.749 12.318 3.592 1.00 0.83 H new ATOM 0 HG2 LYS A 28 -4.810 10.151 3.364 1.00 1.42 H new ATOM 0 HG3 LYS A 28 -3.887 10.222 4.852 1.00 1.42 H new ATOM 0 HD2 LYS A 28 -5.939 11.470 5.162 1.00 2.53 H new ATOM 0 HD3 LYS A 28 -4.602 12.603 5.164 1.00 2.53 H new ATOM 0 HE2 LYS A 28 -5.093 13.350 2.923 1.00 3.93 H new ATOM 0 HE3 LYS A 28 -6.177 12.005 2.629 1.00 3.93 H new ATOM 0 HZ1 LYS A 28 -7.387 14.027 3.059 1.00 4.97 H new ATOM 0 HZ2 LYS A 28 -7.690 12.896 4.288 1.00 4.97 H new ATOM 0 HZ3 LYS A 28 -6.639 14.199 4.573 1.00 4.97 H new ATOM 418 N HIS A 29 -1.035 10.912 0.696 1.00 0.54 N ATOM 419 CA HIS A 29 0.192 11.234 -0.003 1.00 0.75 C ATOM 420 C HIS A 29 -0.149 11.562 -1.458 1.00 1.12 C ATOM 421 O HIS A 29 -0.409 10.659 -2.248 1.00 2.58 O ATOM 422 CB HIS A 29 1.187 10.061 0.040 1.00 0.74 C ATOM 423 CG HIS A 29 1.285 9.277 1.324 1.00 0.61 C ATOM 424 ND1 HIS A 29 1.717 9.717 2.553 1.00 1.20 N ATOM 425 CD2 HIS A 29 1.010 7.943 1.445 1.00 1.04 C ATOM 426 CE1 HIS A 29 1.678 8.657 3.382 1.00 1.09 C ATOM 427 NE2 HIS A 29 1.272 7.546 2.756 1.00 0.74 N ATOM 0 H HIS A 29 -1.149 9.922 0.911 1.00 0.54 H new ATOM 0 HA HIS A 29 0.661 12.088 0.485 1.00 0.75 H new ATOM 0 HB2 HIS A 29 0.923 9.367 -0.758 1.00 0.74 H new ATOM 0 HB3 HIS A 29 2.178 10.452 -0.192 1.00 0.74 H new ATOM 0 HD1 HIS A 29 2.011 10.664 2.791 1.00 1.20 H new ATOM 0 HD2 HIS A 29 0.649 7.302 0.655 1.00 1.04 H new ATOM 0 HE1 HIS A 29 1.943 8.698 4.428 1.00 1.09 H new ATOM 435 N ARG A 30 -0.035 12.827 -1.874 1.00 0.91 N ATOM 436 CA ARG A 30 -0.089 13.150 -3.300 1.00 0.89 C ATOM 437 C ARG A 30 1.124 12.556 -4.045 1.00 0.81 C ATOM 438 O ARG A 30 1.190 12.597 -5.270 1.00 1.27 O ATOM 439 CB ARG A 30 -0.179 14.679 -3.447 1.00 1.12 C ATOM 440 CG ARG A 30 -0.433 15.137 -4.890 1.00 2.64 C ATOM 441 CD ARG A 30 -0.659 16.651 -4.945 1.00 3.09 C ATOM 442 NE ARG A 30 -0.819 17.100 -6.338 1.00 4.72 N ATOM 443 CZ ARG A 30 -0.958 18.379 -6.723 1.00 5.56 C ATOM 444 NH1 ARG A 30 -0.983 19.351 -5.803 1.00 5.09 N ATOM 445 NH2 ARG A 30 -1.068 18.679 -8.022 1.00 7.23 N ATOM 0 H ARG A 30 0.093 13.629 -1.256 1.00 0.91 H new ATOM 0 HA ARG A 30 -0.972 12.702 -3.757 1.00 0.89 H new ATOM 0 HB2 ARG A 30 -0.980 15.052 -2.809 1.00 1.12 H new ATOM 0 HB3 ARG A 30 0.748 15.127 -3.089 1.00 1.12 H new ATOM 0 HG2 ARG A 30 0.417 14.868 -5.517 1.00 2.64 H new ATOM 0 HG3 ARG A 30 -1.303 14.619 -5.293 1.00 2.64 H new ATOM 0 HD2 ARG A 30 -1.546 16.913 -4.368 1.00 3.09 H new ATOM 0 HD3 ARG A 30 0.184 17.167 -4.485 1.00 3.09 H new ATOM 0 HE ARG A 30 -0.825 16.385 -7.066 1.00 4.72 H new ATOM 0 HH11 ARG A 30 -0.897 19.119 -4.814 1.00 5.09 H new ATOM 0 HH12 ARG A 30 -1.088 20.324 -6.091 1.00 5.09 H new ATOM 0 HH21 ARG A 30 -1.046 17.936 -8.721 1.00 7.23 H new ATOM 0 HH22 ARG A 30 -1.174 19.651 -8.314 1.00 7.23 H new ATOM 459 N GLY A 31 2.048 11.931 -3.310 1.00 0.82 N ATOM 460 CA GLY A 31 3.094 11.091 -3.847 1.00 1.02 C ATOM 461 C GLY A 31 2.555 9.819 -4.505 1.00 0.85 C ATOM 462 O GLY A 31 3.228 9.255 -5.363 1.00 1.01 O ATOM 0 H GLY A 31 2.080 12.005 -2.293 1.00 0.82 H new ATOM 0 HA2 GLY A 31 3.669 11.658 -4.580 1.00 1.02 H new ATOM 0 HA3 GLY A 31 3.781 10.817 -3.046 1.00 1.02 H new ATOM 466 N ILE A 32 1.370 9.333 -4.112 1.00 0.76 N ATOM 467 CA ILE A 32 0.771 8.179 -4.774 1.00 0.76 C ATOM 468 C ILE A 32 -0.292 8.627 -5.771 1.00 0.84 C ATOM 469 O ILE A 32 -0.846 9.720 -5.663 1.00 1.24 O ATOM 470 CB ILE A 32 0.270 7.122 -3.778 1.00 0.79 C ATOM 471 CG1 ILE A 32 -1.061 7.470 -3.105 1.00 1.97 C ATOM 472 CG2 ILE A 32 1.325 6.798 -2.721 1.00 2.56 C ATOM 473 CD1 ILE A 32 -2.219 6.761 -3.801 1.00 3.31 C ATOM 0 H ILE A 32 0.817 9.720 -3.347 1.00 0.76 H new ATOM 0 HA ILE A 32 1.551 7.674 -5.344 1.00 0.76 H new ATOM 0 HB ILE A 32 0.084 6.237 -4.386 1.00 0.79 H new ATOM 0 HG12 ILE A 32 -1.030 7.181 -2.055 1.00 1.97 H new ATOM 0 HG13 ILE A 32 -1.218 8.548 -3.134 1.00 1.97 H new ATOM 0 HG21 ILE A 32 0.934 6.047 -2.035 1.00 2.56 H new ATOM 0 HG22 ILE A 32 2.221 6.413 -3.208 1.00 2.56 H new ATOM 0 HG23 ILE A 32 1.573 7.702 -2.166 1.00 2.56 H new ATOM 0 HD11 ILE A 32 -3.155 7.022 -3.307 1.00 3.31 H new ATOM 0 HD12 ILE A 32 -2.261 7.071 -4.845 1.00 3.31 H new ATOM 0 HD13 ILE A 32 -2.070 5.683 -3.749 1.00 3.31 H new ATOM 485 N LEU A 33 -0.560 7.764 -6.750 1.00 0.56 N ATOM 486 CA LEU A 33 -1.492 7.987 -7.840 1.00 0.64 C ATOM 487 C LEU A 33 -2.760 7.160 -7.623 1.00 0.63 C ATOM 488 O LEU A 33 -3.853 7.643 -7.908 1.00 0.74 O ATOM 489 CB LEU A 33 -0.807 7.646 -9.172 1.00 0.72 C ATOM 490 CG LEU A 33 0.530 8.386 -9.369 1.00 0.85 C ATOM 491 CD1 LEU A 33 1.212 7.877 -10.640 1.00 1.48 C ATOM 492 CD2 LEU A 33 0.340 9.905 -9.463 1.00 1.18 C ATOM 0 H LEU A 33 -0.110 6.850 -6.802 1.00 0.56 H new ATOM 0 HA LEU A 33 -1.788 9.036 -7.870 1.00 0.64 H new ATOM 0 HB2 LEU A 33 -0.631 6.571 -9.219 1.00 0.72 H new ATOM 0 HB3 LEU A 33 -1.478 7.895 -9.994 1.00 0.72 H new ATOM 0 HG LEU A 33 1.152 8.184 -8.497 1.00 0.85 H new ATOM 0 HD11 LEU A 33 2.158 8.400 -10.780 1.00 1.48 H new ATOM 0 HD12 LEU A 33 1.399 6.807 -10.549 1.00 1.48 H new ATOM 0 HD13 LEU A 33 0.566 8.061 -11.498 1.00 1.48 H new ATOM 0 HD21 LEU A 33 1.309 10.385 -9.601 1.00 1.18 H new ATOM 0 HD22 LEU A 33 -0.305 10.139 -10.310 1.00 1.18 H new ATOM 0 HD23 LEU A 33 -0.119 10.272 -8.545 1.00 1.18 H new ATOM 504 N TYR A 34 -2.643 5.926 -7.113 1.00 0.58 N ATOM 505 CA TYR A 34 -3.791 5.122 -6.760 1.00 0.70 C ATOM 506 C TYR A 34 -3.388 4.100 -5.700 1.00 0.63 C ATOM 507 O TYR A 34 -2.213 3.757 -5.601 1.00 0.57 O ATOM 508 CB TYR A 34 -4.320 4.438 -8.024 1.00 0.86 C ATOM 509 CG TYR A 34 -5.731 3.939 -7.876 1.00 1.06 C ATOM 510 CD1 TYR A 34 -6.748 4.858 -7.570 1.00 2.36 C ATOM 511 CD2 TYR A 34 -6.021 2.570 -7.982 1.00 1.56 C ATOM 512 CE1 TYR A 34 -8.037 4.398 -7.282 1.00 2.55 C ATOM 513 CE2 TYR A 34 -7.337 2.124 -7.785 1.00 1.68 C ATOM 514 CZ TYR A 34 -8.339 3.030 -7.393 1.00 1.56 C ATOM 515 OH TYR A 34 -9.611 2.598 -7.165 1.00 1.86 O ATOM 0 H TYR A 34 -1.747 5.470 -6.939 1.00 0.58 H new ATOM 0 HA TYR A 34 -4.583 5.744 -6.343 1.00 0.70 H new ATOM 0 HB2 TYR A 34 -4.274 5.140 -8.856 1.00 0.86 H new ATOM 0 HB3 TYR A 34 -3.669 3.601 -8.277 1.00 0.86 H new ATOM 0 HD1 TYR A 34 -6.535 5.917 -7.557 1.00 2.36 H new ATOM 0 HD2 TYR A 34 -5.237 1.864 -8.214 1.00 1.56 H new ATOM 0 HE1 TYR A 34 -8.802 5.095 -6.974 1.00 2.55 H new ATOM 0 HE2 TYR A 34 -7.581 1.083 -7.935 1.00 1.68 H new ATOM 0 HH TYR A 34 -9.653 1.626 -7.284 1.00 1.86 H new ATOM 525 N CYS A 35 -4.352 3.602 -4.924 1.00 0.70 N ATOM 526 CA CYS A 35 -4.167 2.488 -4.006 1.00 0.56 C ATOM 527 C CYS A 35 -5.425 1.630 -4.084 1.00 0.73 C ATOM 528 O CYS A 35 -6.526 2.176 -4.108 1.00 1.33 O ATOM 529 CB CYS A 35 -3.880 2.979 -2.584 1.00 0.57 C ATOM 530 SG CYS A 35 -3.710 1.524 -1.523 1.00 1.95 S ATOM 0 H CYS A 35 -5.302 3.973 -4.920 1.00 0.70 H new ATOM 0 HA CYS A 35 -3.298 1.893 -4.286 1.00 0.56 H new ATOM 0 HB2 CYS A 35 -2.969 3.576 -2.562 1.00 0.57 H new ATOM 0 HB3 CYS A 35 -4.689 3.618 -2.230 1.00 0.57 H new ATOM 0 HG CYS A 35 -3.257 1.886 -0.359 1.00 1.95 H new ATOM 536 N SER A 36 -5.254 0.315 -4.232 1.00 0.57 N ATOM 537 CA SER A 36 -6.322 -0.661 -4.378 1.00 0.59 C ATOM 538 C SER A 36 -5.929 -1.901 -3.577 1.00 0.49 C ATOM 539 O SER A 36 -5.149 -2.716 -4.081 1.00 0.56 O ATOM 540 CB SER A 36 -6.532 -0.951 -5.874 1.00 0.86 C ATOM 541 OG SER A 36 -6.923 -2.287 -6.132 1.00 1.63 O ATOM 0 H SER A 36 -4.327 -0.111 -4.254 1.00 0.57 H new ATOM 0 HA SER A 36 -7.273 -0.295 -3.991 1.00 0.59 H new ATOM 0 HB2 SER A 36 -7.292 -0.275 -6.266 1.00 0.86 H new ATOM 0 HB3 SER A 36 -5.608 -0.739 -6.412 1.00 0.86 H new ATOM 0 HG SER A 36 -7.043 -2.412 -7.097 1.00 1.63 H new ATOM 547 N VAL A 37 -6.445 -2.045 -2.352 1.00 0.45 N ATOM 548 CA VAL A 37 -6.067 -3.120 -1.446 1.00 0.45 C ATOM 549 C VAL A 37 -7.116 -4.240 -1.423 1.00 0.53 C ATOM 550 O VAL A 37 -8.204 -4.088 -0.874 1.00 0.71 O ATOM 551 CB VAL A 37 -5.643 -2.547 -0.080 1.00 0.46 C ATOM 552 CG1 VAL A 37 -6.794 -2.189 0.864 1.00 1.29 C ATOM 553 CG2 VAL A 37 -4.706 -3.525 0.626 1.00 1.71 C ATOM 0 H VAL A 37 -7.142 -1.410 -1.964 1.00 0.45 H new ATOM 0 HA VAL A 37 -5.177 -3.627 -1.818 1.00 0.45 H new ATOM 0 HB VAL A 37 -5.143 -1.607 -0.312 1.00 0.46 H new ATOM 0 HG11 VAL A 37 -6.390 -1.795 1.797 1.00 1.29 H new ATOM 0 HG12 VAL A 37 -7.428 -1.436 0.396 1.00 1.29 H new ATOM 0 HG13 VAL A 37 -7.384 -3.081 1.073 1.00 1.29 H new ATOM 0 HG21 VAL A 37 -4.410 -3.113 1.591 1.00 1.71 H new ATOM 0 HG22 VAL A 37 -5.219 -4.475 0.778 1.00 1.71 H new ATOM 0 HG23 VAL A 37 -3.819 -3.686 0.013 1.00 1.71 H new ATOM 563 N ALA A 38 -6.798 -5.383 -2.043 1.00 0.58 N ATOM 564 CA ALA A 38 -7.722 -6.491 -2.203 1.00 0.71 C ATOM 565 C ALA A 38 -7.422 -7.551 -1.149 1.00 0.67 C ATOM 566 O ALA A 38 -6.536 -8.386 -1.338 1.00 0.65 O ATOM 567 CB ALA A 38 -7.603 -7.049 -3.623 1.00 0.90 C ATOM 0 H ALA A 38 -5.879 -5.557 -2.449 1.00 0.58 H new ATOM 0 HA ALA A 38 -8.750 -6.157 -2.060 1.00 0.71 H new ATOM 0 HB1 ALA A 38 -8.296 -7.881 -3.746 1.00 0.90 H new ATOM 0 HB2 ALA A 38 -7.844 -6.267 -4.343 1.00 0.90 H new ATOM 0 HB3 ALA A 38 -6.584 -7.397 -3.793 1.00 0.90 H new ATOM 573 N LEU A 39 -8.182 -7.532 -0.048 1.00 0.67 N ATOM 574 CA LEU A 39 -8.099 -8.520 1.023 1.00 0.61 C ATOM 575 C LEU A 39 -8.126 -9.943 0.477 1.00 0.64 C ATOM 576 O LEU A 39 -7.352 -10.781 0.927 1.00 0.59 O ATOM 577 CB LEU A 39 -9.209 -8.276 2.053 1.00 0.76 C ATOM 578 CG LEU A 39 -9.094 -9.208 3.274 1.00 1.02 C ATOM 579 CD1 LEU A 39 -9.487 -8.461 4.552 1.00 1.76 C ATOM 580 CD2 LEU A 39 -9.997 -10.442 3.141 1.00 1.68 C ATOM 0 H LEU A 39 -8.885 -6.813 0.123 1.00 0.67 H new ATOM 0 HA LEU A 39 -7.140 -8.403 1.528 1.00 0.61 H new ATOM 0 HB2 LEU A 39 -9.170 -7.239 2.386 1.00 0.76 H new ATOM 0 HB3 LEU A 39 -10.179 -8.422 1.578 1.00 0.76 H new ATOM 0 HG LEU A 39 -8.055 -9.534 3.325 1.00 1.02 H new ATOM 0 HD11 LEU A 39 -9.401 -9.132 5.407 1.00 1.76 H new ATOM 0 HD12 LEU A 39 -8.824 -7.607 4.693 1.00 1.76 H new ATOM 0 HD13 LEU A 39 -10.516 -8.111 4.467 1.00 1.76 H new ATOM 0 HD21 LEU A 39 -9.885 -11.072 4.023 1.00 1.68 H new ATOM 0 HD22 LEU A 39 -11.036 -10.125 3.052 1.00 1.68 H new ATOM 0 HD23 LEU A 39 -9.713 -11.007 2.253 1.00 1.68 H new ATOM 592 N ALA A 40 -8.964 -10.196 -0.534 1.00 0.77 N ATOM 593 CA ALA A 40 -9.044 -11.472 -1.239 1.00 0.79 C ATOM 594 C ALA A 40 -7.670 -12.070 -1.565 1.00 0.78 C ATOM 595 O ALA A 40 -7.529 -13.289 -1.606 1.00 0.86 O ATOM 596 CB ALA A 40 -9.835 -11.282 -2.534 1.00 0.86 C ATOM 0 H ALA A 40 -9.619 -9.500 -0.890 1.00 0.77 H new ATOM 0 HA ALA A 40 -9.545 -12.175 -0.573 1.00 0.79 H new ATOM 0 HB1 ALA A 40 -9.898 -12.232 -3.065 1.00 0.86 H new ATOM 0 HB2 ALA A 40 -10.840 -10.931 -2.299 1.00 0.86 H new ATOM 0 HB3 ALA A 40 -9.332 -10.548 -3.163 1.00 0.86 H new ATOM 602 N THR A 41 -6.672 -11.219 -1.829 1.00 0.73 N ATOM 603 CA THR A 41 -5.315 -11.630 -2.157 1.00 0.74 C ATOM 604 C THR A 41 -4.291 -10.959 -1.225 1.00 0.63 C ATOM 605 O THR A 41 -3.101 -10.977 -1.536 1.00 0.71 O ATOM 606 CB THR A 41 -5.074 -11.323 -3.647 1.00 0.86 C ATOM 607 OG1 THR A 41 -3.754 -11.622 -4.058 1.00 1.36 O ATOM 608 CG2 THR A 41 -5.403 -9.877 -4.010 1.00 1.35 C ATOM 0 H THR A 41 -6.794 -10.206 -1.819 1.00 0.73 H new ATOM 0 HA THR A 41 -5.186 -12.701 -1.998 1.00 0.74 H new ATOM 0 HB THR A 41 -5.760 -11.979 -4.184 1.00 0.86 H new ATOM 0 HG1 THR A 41 -3.141 -11.501 -3.303 1.00 1.36 H new ATOM 0 HG21 THR A 41 -5.215 -9.717 -5.072 1.00 1.35 H new ATOM 0 HG22 THR A 41 -6.452 -9.677 -3.793 1.00 1.35 H new ATOM 0 HG23 THR A 41 -4.777 -9.203 -3.425 1.00 1.35 H new ATOM 616 N ASN A 42 -4.742 -10.357 -0.116 1.00 0.55 N ATOM 617 CA ASN A 42 -3.951 -9.536 0.804 1.00 0.53 C ATOM 618 C ASN A 42 -2.870 -8.727 0.078 1.00 0.54 C ATOM 619 O ASN A 42 -1.712 -8.725 0.495 1.00 0.61 O ATOM 620 CB ASN A 42 -3.392 -10.399 1.953 1.00 0.67 C ATOM 621 CG ASN A 42 -4.358 -10.478 3.131 1.00 0.80 C ATOM 622 OD1 ASN A 42 -5.211 -11.354 3.191 1.00 1.88 O ATOM 623 ND2 ASN A 42 -4.228 -9.568 4.095 1.00 1.11 N ATOM 0 H ASN A 42 -5.716 -10.435 0.176 1.00 0.55 H new ATOM 0 HA ASN A 42 -4.612 -8.794 1.251 1.00 0.53 H new ATOM 0 HB2 ASN A 42 -3.187 -11.404 1.585 1.00 0.67 H new ATOM 0 HB3 ASN A 42 -2.443 -9.983 2.290 1.00 0.67 H new ATOM 0 HD21 ASN A 42 -4.847 -9.592 4.905 1.00 1.11 H new ATOM 0 HD22 ASN A 42 -3.510 -8.848 4.023 1.00 1.11 H new ATOM 630 N LYS A 43 -3.245 -8.025 -0.998 1.00 0.57 N ATOM 631 CA LYS A 43 -2.316 -7.228 -1.796 1.00 0.64 C ATOM 632 C LYS A 43 -2.816 -5.791 -1.891 1.00 0.53 C ATOM 633 O LYS A 43 -4.012 -5.581 -2.081 1.00 0.53 O ATOM 634 CB LYS A 43 -2.042 -7.894 -3.167 1.00 0.81 C ATOM 635 CG LYS A 43 -2.153 -7.001 -4.421 1.00 1.26 C ATOM 636 CD LYS A 43 -3.614 -6.673 -4.782 1.00 1.46 C ATOM 637 CE LYS A 43 -4.090 -7.318 -6.092 1.00 1.60 C ATOM 638 NZ LYS A 43 -3.865 -6.477 -7.279 1.00 2.77 N ATOM 0 H LYS A 43 -4.206 -7.996 -1.338 1.00 0.57 H new ATOM 0 HA LYS A 43 -1.346 -7.187 -1.301 1.00 0.64 H new ATOM 0 HB2 LYS A 43 -1.038 -8.317 -3.142 1.00 0.81 H new ATOM 0 HB3 LYS A 43 -2.736 -8.726 -3.283 1.00 0.81 H new ATOM 0 HG2 LYS A 43 -1.606 -6.073 -4.252 1.00 1.26 H new ATOM 0 HG3 LYS A 43 -1.677 -7.502 -5.264 1.00 1.26 H new ATOM 0 HD2 LYS A 43 -4.262 -7.003 -3.970 1.00 1.46 H new ATOM 0 HD3 LYS A 43 -3.725 -5.591 -4.859 1.00 1.46 H new ATOM 0 HE2 LYS A 43 -3.574 -8.269 -6.228 1.00 1.60 H new ATOM 0 HE3 LYS A 43 -5.154 -7.541 -6.012 1.00 1.60 H new ATOM 0 HZ1 LYS A 43 -4.000 -7.047 -8.139 1.00 2.77 H new ATOM 0 HZ2 LYS A 43 -4.541 -5.687 -7.278 1.00 2.77 H new ATOM 0 HZ3 LYS A 43 -2.895 -6.103 -7.261 1.00 2.77 H new ATOM 652 N ALA A 44 -1.896 -4.827 -1.798 1.00 0.50 N ATOM 653 CA ALA A 44 -2.081 -3.451 -2.217 1.00 0.47 C ATOM 654 C ALA A 44 -1.491 -3.308 -3.617 1.00 0.51 C ATOM 655 O ALA A 44 -0.276 -3.407 -3.798 1.00 0.60 O ATOM 656 CB ALA A 44 -1.415 -2.483 -1.233 1.00 0.49 C ATOM 0 H ALA A 44 -0.968 -4.999 -1.412 1.00 0.50 H new ATOM 0 HA ALA A 44 -3.142 -3.201 -2.232 1.00 0.47 H new ATOM 0 HB1 ALA A 44 -1.569 -1.458 -1.571 1.00 0.49 H new ATOM 0 HB2 ALA A 44 -1.856 -2.609 -0.244 1.00 0.49 H new ATOM 0 HB3 ALA A 44 -0.346 -2.692 -1.184 1.00 0.49 H new ATOM 662 N HIS A 45 -2.363 -3.083 -4.599 1.00 0.53 N ATOM 663 CA HIS A 45 -1.985 -2.519 -5.881 1.00 0.59 C ATOM 664 C HIS A 45 -1.862 -1.034 -5.614 1.00 0.48 C ATOM 665 O HIS A 45 -2.879 -0.351 -5.494 1.00 0.53 O ATOM 666 CB HIS A 45 -3.085 -2.848 -6.898 1.00 0.75 C ATOM 667 CG HIS A 45 -2.795 -2.474 -8.330 1.00 0.95 C ATOM 668 ND1 HIS A 45 -2.770 -3.335 -9.399 1.00 1.32 N ATOM 669 CD2 HIS A 45 -2.316 -1.279 -8.773 1.00 0.80 C ATOM 670 CE1 HIS A 45 -2.326 -2.652 -10.465 1.00 1.35 C ATOM 671 NE2 HIS A 45 -2.054 -1.378 -10.141 1.00 1.05 N ATOM 0 H HIS A 45 -3.358 -3.291 -4.520 1.00 0.53 H new ATOM 0 HA HIS A 45 -1.055 -2.911 -6.293 1.00 0.59 H new ATOM 0 HB2 HIS A 45 -3.282 -3.919 -6.856 1.00 0.75 H new ATOM 0 HB3 HIS A 45 -4.000 -2.343 -6.590 1.00 0.75 H new ATOM 0 HD1 HIS A 45 -3.041 -4.318 -9.385 1.00 1.32 H new ATOM 0 HD2 HIS A 45 -2.164 -0.399 -8.166 1.00 0.80 H new ATOM 0 HE1 HIS A 45 -2.204 -3.071 -11.453 1.00 1.35 H new ATOM 679 N ILE A 46 -0.629 -0.548 -5.479 1.00 0.50 N ATOM 680 CA ILE A 46 -0.380 0.868 -5.331 1.00 0.45 C ATOM 681 C ILE A 46 0.205 1.336 -6.643 1.00 0.49 C ATOM 682 O ILE A 46 1.210 0.805 -7.108 1.00 0.69 O ATOM 683 CB ILE A 46 0.556 1.163 -4.158 1.00 0.47 C ATOM 684 CG1 ILE A 46 0.025 0.455 -2.910 1.00 0.77 C ATOM 685 CG2 ILE A 46 0.600 2.682 -3.929 1.00 0.80 C ATOM 686 CD1 ILE A 46 0.915 0.735 -1.714 1.00 0.95 C ATOM 0 H ILE A 46 0.212 -1.126 -5.470 1.00 0.50 H new ATOM 0 HA ILE A 46 -1.303 1.401 -5.103 1.00 0.45 H new ATOM 0 HB ILE A 46 1.562 0.803 -4.372 1.00 0.47 H new ATOM 0 HG12 ILE A 46 -0.991 0.791 -2.700 1.00 0.77 H new ATOM 0 HG13 ILE A 46 -0.025 -0.619 -3.089 1.00 0.77 H new ATOM 0 HG21 ILE A 46 1.265 2.905 -3.094 1.00 0.80 H new ATOM 0 HG22 ILE A 46 0.969 3.175 -4.828 1.00 0.80 H new ATOM 0 HG23 ILE A 46 -0.402 3.045 -3.701 1.00 0.80 H new ATOM 0 HD11 ILE A 46 0.519 0.222 -0.838 1.00 0.95 H new ATOM 0 HD12 ILE A 46 1.924 0.377 -1.919 1.00 0.95 H new ATOM 0 HD13 ILE A 46 0.943 1.808 -1.524 1.00 0.95 H new ATOM 698 N LYS A 47 -0.427 2.341 -7.234 1.00 0.52 N ATOM 699 CA LYS A 47 0.170 3.064 -8.323 1.00 0.58 C ATOM 700 C LYS A 47 0.779 4.310 -7.690 1.00 0.47 C ATOM 701 O LYS A 47 0.056 5.110 -7.098 1.00 0.54 O ATOM 702 CB LYS A 47 -0.868 3.341 -9.404 1.00 0.70 C ATOM 703 CG LYS A 47 -1.527 2.037 -9.879 1.00 0.90 C ATOM 704 CD LYS A 47 -2.062 2.155 -11.312 1.00 1.38 C ATOM 705 CE LYS A 47 -3.174 3.202 -11.442 1.00 2.75 C ATOM 706 NZ LYS A 47 -3.551 3.402 -12.855 1.00 3.52 N ATOM 0 H LYS A 47 -1.356 2.667 -6.968 1.00 0.52 H new ATOM 0 HA LYS A 47 0.951 2.508 -8.842 1.00 0.58 H new ATOM 0 HB2 LYS A 47 -1.630 4.018 -9.017 1.00 0.70 H new ATOM 0 HB3 LYS A 47 -0.395 3.842 -10.248 1.00 0.70 H new ATOM 0 HG2 LYS A 47 -0.802 1.224 -9.828 1.00 0.90 H new ATOM 0 HG3 LYS A 47 -2.345 1.778 -9.206 1.00 0.90 H new ATOM 0 HD2 LYS A 47 -1.242 2.416 -11.981 1.00 1.38 H new ATOM 0 HD3 LYS A 47 -2.441 1.186 -11.635 1.00 1.38 H new ATOM 0 HE2 LYS A 47 -4.046 2.884 -10.871 1.00 2.75 H new ATOM 0 HE3 LYS A 47 -2.840 4.147 -11.014 1.00 2.75 H new ATOM 0 HZ1 LYS A 47 -4.457 3.910 -12.904 1.00 3.52 H new ATOM 0 HZ2 LYS A 47 -2.816 3.959 -13.335 1.00 3.52 H new ATOM 0 HZ3 LYS A 47 -3.646 2.478 -13.323 1.00 3.52 H new ATOM 720 N TYR A 48 2.101 4.429 -7.726 1.00 0.54 N ATOM 721 CA TYR A 48 2.852 5.526 -7.144 1.00 0.51 C ATOM 722 C TYR A 48 4.152 5.601 -7.932 1.00 0.72 C ATOM 723 O TYR A 48 4.611 4.569 -8.425 1.00 1.16 O ATOM 724 CB TYR A 48 3.112 5.303 -5.645 1.00 0.67 C ATOM 725 CG TYR A 48 4.282 4.406 -5.282 1.00 0.90 C ATOM 726 CD1 TYR A 48 5.593 4.920 -5.311 1.00 1.73 C ATOM 727 CD2 TYR A 48 4.068 3.087 -4.845 1.00 2.59 C ATOM 728 CE1 TYR A 48 6.681 4.098 -4.987 1.00 1.83 C ATOM 729 CE2 TYR A 48 5.147 2.312 -4.392 1.00 2.94 C ATOM 730 CZ TYR A 48 6.458 2.803 -4.506 1.00 1.79 C ATOM 731 OH TYR A 48 7.518 1.998 -4.229 1.00 2.21 O ATOM 0 H TYR A 48 2.698 3.737 -8.179 1.00 0.54 H new ATOM 0 HA TYR A 48 2.296 6.462 -7.206 1.00 0.51 H new ATOM 0 HB2 TYR A 48 3.271 6.275 -5.179 1.00 0.67 H new ATOM 0 HB3 TYR A 48 2.210 4.881 -5.202 1.00 0.67 H new ATOM 0 HD1 TYR A 48 5.761 5.951 -5.584 1.00 1.73 H new ATOM 0 HD2 TYR A 48 3.072 2.670 -4.858 1.00 2.59 H new ATOM 0 HE1 TYR A 48 7.690 4.464 -5.108 1.00 1.83 H new ATOM 0 HE2 TYR A 48 4.969 1.340 -3.957 1.00 2.94 H new ATOM 0 HH TYR A 48 7.209 1.205 -3.743 1.00 2.21 H new ATOM 741 N ASP A 49 4.749 6.790 -8.029 1.00 0.73 N ATOM 742 CA ASP A 49 5.996 6.960 -8.772 1.00 1.04 C ATOM 743 C ASP A 49 7.173 7.206 -7.817 1.00 0.86 C ATOM 744 O ASP A 49 7.076 8.071 -6.941 1.00 0.84 O ATOM 745 CB ASP A 49 5.841 8.053 -9.839 1.00 1.51 C ATOM 746 CG ASP A 49 6.160 7.490 -11.211 1.00 2.82 C ATOM 747 OD1 ASP A 49 7.343 7.537 -11.614 1.00 3.83 O ATOM 748 OD2 ASP A 49 5.241 6.955 -11.869 1.00 3.70 O ATOM 0 H ASP A 49 4.390 7.645 -7.604 1.00 0.73 H new ATOM 0 HA ASP A 49 6.225 6.037 -9.304 1.00 1.04 H new ATOM 0 HB2 ASP A 49 4.824 8.444 -9.825 1.00 1.51 H new ATOM 0 HB3 ASP A 49 6.506 8.887 -9.616 1.00 1.51 H new ATOM 753 N PRO A 50 8.288 6.461 -7.950 1.00 0.89 N ATOM 754 CA PRO A 50 9.407 6.539 -7.021 1.00 0.86 C ATOM 755 C PRO A 50 9.956 7.962 -6.914 1.00 0.90 C ATOM 756 O PRO A 50 10.368 8.390 -5.840 1.00 1.73 O ATOM 757 CB PRO A 50 10.455 5.541 -7.525 1.00 0.92 C ATOM 758 CG PRO A 50 10.110 5.363 -9.002 1.00 0.99 C ATOM 759 CD PRO A 50 8.590 5.519 -9.017 1.00 1.05 C ATOM 0 HA PRO A 50 9.097 6.284 -6.008 1.00 0.86 H new ATOM 0 HB2 PRO A 50 11.467 5.924 -7.394 1.00 0.92 H new ATOM 0 HB3 PRO A 50 10.399 4.596 -6.985 1.00 0.92 H new ATOM 0 HG2 PRO A 50 10.599 6.112 -9.625 1.00 0.99 H new ATOM 0 HG3 PRO A 50 10.420 4.387 -9.375 1.00 0.99 H new ATOM 0 HD2 PRO A 50 8.243 5.892 -9.980 1.00 1.05 H new ATOM 0 HD3 PRO A 50 8.095 4.563 -8.848 1.00 1.05 H new ATOM 767 N GLU A 51 9.945 8.699 -8.029 1.00 1.11 N ATOM 768 CA GLU A 51 10.399 10.078 -8.086 1.00 1.18 C ATOM 769 C GLU A 51 9.616 11.010 -7.150 1.00 1.18 C ATOM 770 O GLU A 51 10.162 12.035 -6.745 1.00 1.44 O ATOM 771 CB GLU A 51 10.392 10.572 -9.542 1.00 1.39 C ATOM 772 CG GLU A 51 9.058 10.368 -10.274 1.00 1.64 C ATOM 773 CD GLU A 51 9.090 11.003 -11.658 1.00 2.68 C ATOM 774 OE1 GLU A 51 9.917 10.540 -12.474 1.00 3.24 O ATOM 775 OE2 GLU A 51 8.305 11.952 -11.869 1.00 3.71 O ATOM 0 H GLU A 51 9.615 8.343 -8.926 1.00 1.11 H new ATOM 0 HA GLU A 51 11.424 10.104 -7.716 1.00 1.18 H new ATOM 0 HB2 GLU A 51 10.641 11.633 -9.554 1.00 1.39 H new ATOM 0 HB3 GLU A 51 11.178 10.054 -10.092 1.00 1.39 H new ATOM 0 HG2 GLU A 51 8.848 9.302 -10.364 1.00 1.64 H new ATOM 0 HG3 GLU A 51 8.248 10.804 -9.689 1.00 1.64 H new ATOM 782 N ILE A 52 8.360 10.683 -6.809 1.00 1.22 N ATOM 783 CA ILE A 52 7.537 11.507 -5.927 1.00 1.33 C ATOM 784 C ILE A 52 7.373 10.883 -4.543 1.00 1.23 C ATOM 785 O ILE A 52 7.177 11.622 -3.579 1.00 1.40 O ATOM 786 CB ILE A 52 6.187 11.876 -6.567 1.00 1.47 C ATOM 787 CG1 ILE A 52 5.438 10.665 -7.136 1.00 2.36 C ATOM 788 CG2 ILE A 52 6.415 12.919 -7.666 1.00 1.61 C ATOM 789 CD1 ILE A 52 4.031 11.009 -7.642 1.00 2.83 C ATOM 0 H ILE A 52 7.892 9.839 -7.140 1.00 1.22 H new ATOM 0 HA ILE A 52 8.075 12.444 -5.782 1.00 1.33 H new ATOM 0 HB ILE A 52 5.556 12.285 -5.778 1.00 1.47 H new ATOM 0 HG12 ILE A 52 6.018 10.239 -7.955 1.00 2.36 H new ATOM 0 HG13 ILE A 52 5.363 9.897 -6.366 1.00 2.36 H new ATOM 0 HG21 ILE A 52 5.460 13.182 -8.121 1.00 1.61 H new ATOM 0 HG22 ILE A 52 6.869 13.810 -7.233 1.00 1.61 H new ATOM 0 HG23 ILE A 52 7.078 12.507 -8.427 1.00 1.61 H new ATOM 0 HD11 ILE A 52 3.554 10.109 -8.032 1.00 2.83 H new ATOM 0 HD12 ILE A 52 3.436 11.408 -6.820 1.00 2.83 H new ATOM 0 HD13 ILE A 52 4.101 11.755 -8.434 1.00 2.83 H new ATOM 801 N ILE A 53 7.457 9.555 -4.411 1.00 1.14 N ATOM 802 CA ILE A 53 7.464 8.925 -3.097 1.00 0.99 C ATOM 803 C ILE A 53 8.208 7.598 -3.171 1.00 1.33 C ATOM 804 O ILE A 53 7.963 6.813 -4.081 1.00 2.78 O ATOM 805 CB ILE A 53 6.022 8.783 -2.576 1.00 0.63 C ATOM 806 CG1 ILE A 53 6.028 8.537 -1.067 1.00 1.04 C ATOM 807 CG2 ILE A 53 5.235 7.694 -3.309 1.00 0.88 C ATOM 808 CD1 ILE A 53 4.667 8.789 -0.415 1.00 1.26 C ATOM 0 H ILE A 53 7.520 8.905 -5.194 1.00 1.14 H new ATOM 0 HA ILE A 53 7.996 9.549 -2.378 1.00 0.99 H new ATOM 0 HB ILE A 53 5.509 9.723 -2.780 1.00 0.63 H new ATOM 0 HG12 ILE A 53 6.333 7.509 -0.873 1.00 1.04 H new ATOM 0 HG13 ILE A 53 6.773 9.183 -0.602 1.00 1.04 H new ATOM 0 HG21 ILE A 53 4.226 7.637 -2.901 1.00 0.88 H new ATOM 0 HG22 ILE A 53 5.184 7.934 -4.371 1.00 0.88 H new ATOM 0 HG23 ILE A 53 5.734 6.734 -3.178 1.00 0.88 H new ATOM 0 HD11 ILE A 53 4.736 8.598 0.656 1.00 1.26 H new ATOM 0 HD12 ILE A 53 4.371 9.825 -0.580 1.00 1.26 H new ATOM 0 HD13 ILE A 53 3.924 8.124 -0.856 1.00 1.26 H new ATOM 820 N GLY A 54 9.131 7.341 -2.244 1.00 0.79 N ATOM 821 CA GLY A 54 9.928 6.128 -2.265 1.00 0.76 C ATOM 822 C GLY A 54 9.133 4.926 -1.748 1.00 0.78 C ATOM 823 O GLY A 54 8.062 5.077 -1.158 1.00 0.85 O ATOM 0 H GLY A 54 9.341 7.966 -1.466 1.00 0.79 H new ATOM 0 HA2 GLY A 54 10.267 5.931 -3.282 1.00 0.76 H new ATOM 0 HA3 GLY A 54 10.820 6.266 -1.653 1.00 0.76 H new ATOM 827 N PRO A 55 9.645 3.703 -1.964 1.00 0.85 N ATOM 828 CA PRO A 55 9.013 2.488 -1.482 1.00 0.99 C ATOM 829 C PRO A 55 8.943 2.488 0.041 1.00 0.87 C ATOM 830 O PRO A 55 7.866 2.337 0.616 1.00 0.77 O ATOM 831 CB PRO A 55 9.861 1.328 -2.023 1.00 1.18 C ATOM 832 CG PRO A 55 11.220 1.958 -2.339 1.00 1.05 C ATOM 833 CD PRO A 55 10.885 3.414 -2.665 1.00 0.87 C ATOM 0 HA PRO A 55 7.983 2.399 -1.826 1.00 0.99 H new ATOM 0 HB2 PRO A 55 9.956 0.529 -1.287 1.00 1.18 H new ATOM 0 HB3 PRO A 55 9.411 0.889 -2.913 1.00 1.18 H new ATOM 0 HG2 PRO A 55 11.901 1.885 -1.491 1.00 1.05 H new ATOM 0 HG3 PRO A 55 11.704 1.462 -3.180 1.00 1.05 H new ATOM 0 HD2 PRO A 55 11.683 4.081 -2.339 1.00 0.87 H new ATOM 0 HD3 PRO A 55 10.769 3.557 -3.739 1.00 0.87 H new ATOM 841 N ARG A 56 10.092 2.650 0.704 1.00 0.95 N ATOM 842 CA ARG A 56 10.155 2.547 2.151 1.00 1.01 C ATOM 843 C ARG A 56 9.194 3.538 2.815 1.00 0.85 C ATOM 844 O ARG A 56 8.635 3.246 3.866 1.00 0.72 O ATOM 845 CB ARG A 56 11.597 2.688 2.655 1.00 1.42 C ATOM 846 CG ARG A 56 11.653 2.187 4.102 1.00 2.59 C ATOM 847 CD ARG A 56 13.027 2.343 4.757 1.00 3.46 C ATOM 848 NE ARG A 56 12.869 2.275 6.217 1.00 4.84 N ATOM 849 CZ ARG A 56 12.541 1.184 6.924 1.00 6.16 C ATOM 850 NH1 ARG A 56 12.776 -0.040 6.439 1.00 6.67 N ATOM 851 NH2 ARG A 56 11.946 1.352 8.107 1.00 7.49 N ATOM 0 H ARG A 56 10.986 2.852 0.256 1.00 0.95 H new ATOM 0 HA ARG A 56 9.823 1.550 2.440 1.00 1.01 H new ATOM 0 HB2 ARG A 56 12.277 2.112 2.027 1.00 1.42 H new ATOM 0 HB3 ARG A 56 11.918 3.728 2.601 1.00 1.42 H new ATOM 0 HG2 ARG A 56 10.915 2.730 4.693 1.00 2.59 H new ATOM 0 HG3 ARG A 56 11.368 1.135 4.124 1.00 2.59 H new ATOM 0 HD2 ARG A 56 13.700 1.557 4.414 1.00 3.46 H new ATOM 0 HD3 ARG A 56 13.475 3.294 4.470 1.00 3.46 H new ATOM 0 HE ARG A 56 13.023 3.137 6.740 1.00 4.84 H new ATOM 0 HH11 ARG A 56 13.209 -0.151 5.522 1.00 6.67 H new ATOM 0 HH12 ARG A 56 12.522 -0.863 6.986 1.00 6.67 H new ATOM 0 HH21 ARG A 56 11.752 2.292 8.451 1.00 7.49 H new ATOM 0 HH22 ARG A 56 11.685 0.540 8.667 1.00 7.49 H new ATOM 865 N ASP A 57 8.990 4.698 2.199 1.00 0.93 N ATOM 866 CA ASP A 57 8.046 5.720 2.611 1.00 0.91 C ATOM 867 C ASP A 57 6.653 5.092 2.753 1.00 0.78 C ATOM 868 O ASP A 57 6.043 5.136 3.822 1.00 0.74 O ATOM 869 CB ASP A 57 8.003 6.877 1.588 1.00 1.13 C ATOM 870 CG ASP A 57 9.302 7.279 0.882 1.00 2.65 C ATOM 871 OD1 ASP A 57 10.262 6.474 0.867 1.00 4.02 O ATOM 872 OD2 ASP A 57 9.277 8.363 0.259 1.00 3.20 O ATOM 0 H ASP A 57 9.506 4.959 1.359 1.00 0.93 H new ATOM 0 HA ASP A 57 8.366 6.129 3.569 1.00 0.91 H new ATOM 0 HB2 ASP A 57 7.276 6.613 0.820 1.00 1.13 H new ATOM 0 HB3 ASP A 57 7.618 7.758 2.101 1.00 1.13 H new ATOM 877 N ILE A 58 6.164 4.477 1.671 1.00 0.77 N ATOM 878 CA ILE A 58 4.888 3.769 1.665 1.00 0.68 C ATOM 879 C ILE A 58 4.899 2.714 2.765 1.00 0.54 C ATOM 880 O ILE A 58 3.964 2.624 3.562 1.00 0.48 O ATOM 881 CB ILE A 58 4.635 3.100 0.300 1.00 0.84 C ATOM 882 CG1 ILE A 58 4.616 4.075 -0.882 1.00 1.41 C ATOM 883 CG2 ILE A 58 3.333 2.299 0.322 1.00 0.54 C ATOM 884 CD1 ILE A 58 3.529 5.143 -0.840 1.00 1.24 C ATOM 0 H ILE A 58 6.647 4.459 0.773 1.00 0.77 H new ATOM 0 HA ILE A 58 4.086 4.485 1.844 1.00 0.68 H new ATOM 0 HB ILE A 58 5.485 2.436 0.144 1.00 0.84 H new ATOM 0 HG12 ILE A 58 5.585 4.571 -0.936 1.00 1.41 H new ATOM 0 HG13 ILE A 58 4.500 3.501 -1.801 1.00 1.41 H new ATOM 0 HG21 ILE A 58 3.174 1.835 -0.652 1.00 0.54 H new ATOM 0 HG22 ILE A 58 3.395 1.525 1.087 1.00 0.54 H new ATOM 0 HG23 ILE A 58 2.500 2.965 0.547 1.00 0.54 H new ATOM 0 HD11 ILE A 58 3.608 5.777 -1.723 1.00 1.24 H new ATOM 0 HD12 ILE A 58 2.550 4.665 -0.823 1.00 1.24 H new ATOM 0 HD13 ILE A 58 3.651 5.752 0.056 1.00 1.24 H new ATOM 896 N ILE A 59 5.959 1.902 2.787 1.00 0.59 N ATOM 897 CA ILE A 59 6.086 0.842 3.783 1.00 0.62 C ATOM 898 C ILE A 59 5.921 1.411 5.198 1.00 0.59 C ATOM 899 O ILE A 59 5.149 0.861 5.976 1.00 0.61 O ATOM 900 CB ILE A 59 7.382 0.027 3.610 1.00 0.78 C ATOM 901 CG1 ILE A 59 7.498 -0.647 2.228 1.00 0.91 C ATOM 902 CG2 ILE A 59 7.520 -1.039 4.707 1.00 0.93 C ATOM 903 CD1 ILE A 59 6.327 -1.561 1.857 1.00 1.98 C ATOM 0 H ILE A 59 6.736 1.960 2.129 1.00 0.59 H new ATOM 0 HA ILE A 59 5.276 0.131 3.623 1.00 0.62 H new ATOM 0 HB ILE A 59 8.194 0.750 3.694 1.00 0.78 H new ATOM 0 HG12 ILE A 59 7.589 0.129 1.468 1.00 0.91 H new ATOM 0 HG13 ILE A 59 8.418 -1.230 2.200 1.00 0.91 H new ATOM 0 HG21 ILE A 59 8.444 -1.597 4.558 1.00 0.93 H new ATOM 0 HG22 ILE A 59 7.542 -0.555 5.684 1.00 0.93 H new ATOM 0 HG23 ILE A 59 6.672 -1.722 4.659 1.00 0.93 H new ATOM 0 HD11 ILE A 59 6.498 -1.989 0.869 1.00 1.98 H new ATOM 0 HD12 ILE A 59 6.245 -2.363 2.591 1.00 1.98 H new ATOM 0 HD13 ILE A 59 5.403 -0.983 1.847 1.00 1.98 H new ATOM 915 N HIS A 60 6.588 2.522 5.532 1.00 0.61 N ATOM 916 CA HIS A 60 6.445 3.163 6.829 1.00 0.68 C ATOM 917 C HIS A 60 4.972 3.414 7.118 1.00 0.57 C ATOM 918 O HIS A 60 4.498 3.005 8.175 1.00 0.56 O ATOM 919 CB HIS A 60 7.240 4.473 6.923 1.00 0.79 C ATOM 920 CG HIS A 60 8.740 4.323 6.907 1.00 1.23 C ATOM 921 ND1 HIS A 60 9.612 5.123 6.206 1.00 2.17 N ATOM 922 CD2 HIS A 60 9.485 3.536 7.743 1.00 1.36 C ATOM 923 CE1 HIS A 60 10.855 4.817 6.612 1.00 2.79 C ATOM 924 NE2 HIS A 60 10.839 3.841 7.540 1.00 2.29 N ATOM 0 H HIS A 60 7.240 2.996 4.906 1.00 0.61 H new ATOM 0 HA HIS A 60 6.856 2.488 7.579 1.00 0.68 H new ATOM 0 HB2 HIS A 60 6.947 5.116 6.093 1.00 0.79 H new ATOM 0 HB3 HIS A 60 6.953 4.987 7.840 1.00 0.79 H new ATOM 0 HD1 HIS A 60 9.361 5.821 5.506 1.00 2.17 H new ATOM 0 HD2 HIS A 60 9.097 2.806 8.439 1.00 1.36 H new ATOM 0 HE1 HIS A 60 11.752 5.292 6.242 1.00 2.79 H new ATOM 932 N THR A 61 4.240 4.050 6.195 1.00 0.52 N ATOM 933 CA THR A 61 2.808 4.239 6.378 1.00 0.49 C ATOM 934 C THR A 61 2.131 2.901 6.691 1.00 0.37 C ATOM 935 O THR A 61 1.489 2.761 7.728 1.00 0.38 O ATOM 936 CB THR A 61 2.161 4.904 5.151 1.00 0.64 C ATOM 937 OG1 THR A 61 2.903 6.029 4.731 1.00 0.90 O ATOM 938 CG2 THR A 61 0.743 5.358 5.509 1.00 0.76 C ATOM 0 H THR A 61 4.615 4.435 5.328 1.00 0.52 H new ATOM 0 HA THR A 61 2.666 4.911 7.224 1.00 0.49 H new ATOM 0 HB THR A 61 2.139 4.175 4.341 1.00 0.64 H new ATOM 0 HG1 THR A 61 2.447 6.459 3.978 1.00 0.90 H new ATOM 0 HG21 THR A 61 0.282 5.830 4.641 1.00 0.76 H new ATOM 0 HG22 THR A 61 0.150 4.495 5.811 1.00 0.76 H new ATOM 0 HG23 THR A 61 0.786 6.073 6.330 1.00 0.76 H new ATOM 946 N ILE A 62 2.264 1.923 5.793 1.00 0.36 N ATOM 947 CA ILE A 62 1.553 0.653 5.889 1.00 0.38 C ATOM 948 C ILE A 62 1.837 -0.041 7.226 1.00 0.37 C ATOM 949 O ILE A 62 0.905 -0.333 7.979 1.00 0.38 O ATOM 950 CB ILE A 62 1.881 -0.211 4.660 1.00 0.44 C ATOM 951 CG1 ILE A 62 1.271 0.452 3.413 1.00 0.48 C ATOM 952 CG2 ILE A 62 1.337 -1.635 4.821 1.00 0.55 C ATOM 953 CD1 ILE A 62 1.483 -0.376 2.148 1.00 0.78 C ATOM 0 H ILE A 62 2.871 1.993 4.976 1.00 0.36 H new ATOM 0 HA ILE A 62 0.477 0.828 5.880 1.00 0.38 H new ATOM 0 HB ILE A 62 2.964 -0.283 4.555 1.00 0.44 H new ATOM 0 HG12 ILE A 62 0.203 0.602 3.571 1.00 0.48 H new ATOM 0 HG13 ILE A 62 1.714 1.438 3.276 1.00 0.48 H new ATOM 0 HG21 ILE A 62 1.585 -2.221 3.936 1.00 0.55 H new ATOM 0 HG22 ILE A 62 1.785 -2.098 5.700 1.00 0.55 H new ATOM 0 HG23 ILE A 62 0.254 -1.599 4.941 1.00 0.55 H new ATOM 0 HD11 ILE A 62 1.033 0.137 1.298 1.00 0.78 H new ATOM 0 HD12 ILE A 62 2.551 -0.504 1.971 1.00 0.78 H new ATOM 0 HD13 ILE A 62 1.016 -1.353 2.270 1.00 0.78 H new ATOM 965 N GLU A 63 3.114 -0.271 7.534 1.00 0.44 N ATOM 966 CA GLU A 63 3.549 -0.847 8.798 1.00 0.58 C ATOM 967 C GLU A 63 2.971 -0.034 9.960 1.00 0.54 C ATOM 968 O GLU A 63 2.434 -0.592 10.913 1.00 0.58 O ATOM 969 CB GLU A 63 5.085 -0.863 8.850 1.00 0.82 C ATOM 970 CG GLU A 63 5.727 -1.732 7.752 1.00 1.33 C ATOM 971 CD GLU A 63 5.566 -3.232 7.956 1.00 3.04 C ATOM 972 OE1 GLU A 63 5.417 -3.637 9.129 1.00 4.01 O ATOM 973 OE2 GLU A 63 5.639 -3.949 6.932 1.00 4.19 O ATOM 0 H GLU A 63 3.884 -0.058 6.900 1.00 0.44 H new ATOM 0 HA GLU A 63 3.188 -1.872 8.883 1.00 0.58 H new ATOM 0 HB2 GLU A 63 5.455 0.158 8.757 1.00 0.82 H new ATOM 0 HB3 GLU A 63 5.404 -1.230 9.826 1.00 0.82 H new ATOM 0 HG2 GLU A 63 5.291 -1.460 6.791 1.00 1.33 H new ATOM 0 HG3 GLU A 63 6.790 -1.498 7.697 1.00 1.33 H new ATOM 980 N SER A 64 3.057 1.298 9.862 1.00 0.58 N ATOM 981 CA SER A 64 2.572 2.212 10.884 1.00 0.66 C ATOM 982 C SER A 64 1.046 2.199 11.038 1.00 0.67 C ATOM 983 O SER A 64 0.564 2.801 11.998 1.00 1.08 O ATOM 984 CB SER A 64 3.100 3.631 10.630 1.00 0.70 C ATOM 985 OG SER A 64 2.728 4.504 11.683 1.00 0.81 O ATOM 0 H SER A 64 3.472 1.770 9.058 1.00 0.58 H new ATOM 0 HA SER A 64 2.966 1.856 11.836 1.00 0.66 H new ATOM 0 HB2 SER A 64 4.186 3.608 10.537 1.00 0.70 H new ATOM 0 HB3 SER A 64 2.707 4.006 9.685 1.00 0.70 H new ATOM 0 HG SER A 64 1.879 4.205 12.071 1.00 0.81 H new ATOM 991 N LEU A 65 0.282 1.552 10.146 1.00 0.59 N ATOM 992 CA LEU A 65 -1.051 1.097 10.521 1.00 0.73 C ATOM 993 C LEU A 65 -0.897 -0.208 11.313 1.00 0.83 C ATOM 994 O LEU A 65 -0.620 -0.152 12.509 1.00 1.45 O ATOM 995 CB LEU A 65 -1.995 0.974 9.312 1.00 0.92 C ATOM 996 CG LEU A 65 -2.539 2.288 8.720 1.00 1.19 C ATOM 997 CD1 LEU A 65 -3.168 3.208 9.772 1.00 2.60 C ATOM 998 CD2 LEU A 65 -1.494 3.070 7.927 1.00 1.95 C ATOM 0 H LEU A 65 0.559 1.340 9.188 1.00 0.59 H new ATOM 0 HA LEU A 65 -1.534 1.841 11.155 1.00 0.73 H new ATOM 0 HB2 LEU A 65 -1.468 0.438 8.523 1.00 0.92 H new ATOM 0 HB3 LEU A 65 -2.844 0.356 9.605 1.00 0.92 H new ATOM 0 HG LEU A 65 -3.321 1.965 8.032 1.00 1.19 H new ATOM 0 HD11 LEU A 65 -3.532 4.116 9.291 1.00 2.60 H new ATOM 0 HD12 LEU A 65 -4.000 2.694 10.254 1.00 2.60 H new ATOM 0 HD13 LEU A 65 -2.420 3.469 10.521 1.00 2.60 H new ATOM 0 HD21 LEU A 65 -1.942 3.984 7.537 1.00 1.95 H new ATOM 0 HD22 LEU A 65 -0.658 3.325 8.579 1.00 1.95 H new ATOM 0 HD23 LEU A 65 -1.135 2.460 7.098 1.00 1.95 H new ATOM 1010 N GLY A 66 -1.122 -1.376 10.699 1.00 0.83 N ATOM 1011 CA GLY A 66 -0.935 -2.643 11.400 1.00 0.89 C ATOM 1012 C GLY A 66 -0.734 -3.821 10.452 1.00 1.13 C ATOM 1013 O GLY A 66 -1.282 -4.895 10.701 1.00 1.64 O ATOM 0 H GLY A 66 -1.430 -1.466 9.731 1.00 0.83 H new ATOM 0 HA2 GLY A 66 -0.072 -2.563 12.061 1.00 0.89 H new ATOM 0 HA3 GLY A 66 -1.803 -2.835 12.031 1.00 0.89 H new ATOM 1017 N PHE A 67 0.003 -3.632 9.354 1.00 1.01 N ATOM 1018 CA PHE A 67 0.104 -4.629 8.293 1.00 1.10 C ATOM 1019 C PHE A 67 1.567 -4.849 7.947 1.00 1.20 C ATOM 1020 O PHE A 67 2.231 -3.892 7.566 1.00 1.81 O ATOM 1021 CB PHE A 67 -0.669 -4.142 7.061 1.00 1.02 C ATOM 1022 CG PHE A 67 -2.010 -3.517 7.391 1.00 0.85 C ATOM 1023 CD1 PHE A 67 -2.962 -4.266 8.103 1.00 1.83 C ATOM 1024 CD2 PHE A 67 -2.207 -2.137 7.210 1.00 1.97 C ATOM 1025 CE1 PHE A 67 -4.113 -3.648 8.611 1.00 1.74 C ATOM 1026 CE2 PHE A 67 -3.393 -1.533 7.658 1.00 1.95 C ATOM 1027 CZ PHE A 67 -4.356 -2.292 8.338 1.00 0.54 C ATOM 0 H PHE A 67 0.544 -2.785 9.179 1.00 1.01 H new ATOM 0 HA PHE A 67 -0.326 -5.573 8.628 1.00 1.10 H new ATOM 0 HB2 PHE A 67 -0.060 -3.413 6.526 1.00 1.02 H new ATOM 0 HB3 PHE A 67 -0.826 -4.983 6.386 1.00 1.02 H new ATOM 0 HD1 PHE A 67 -2.806 -5.323 8.260 1.00 1.83 H new ATOM 0 HD2 PHE A 67 -1.447 -1.542 6.727 1.00 1.97 H new ATOM 0 HE1 PHE A 67 -4.811 -4.213 9.211 1.00 1.74 H new ATOM 0 HE2 PHE A 67 -3.564 -0.482 7.478 1.00 1.95 H new ATOM 0 HZ PHE A 67 -5.283 -1.835 8.651 1.00 0.54 H new ATOM 1037 N GLU A 68 2.054 -6.090 8.046 1.00 0.78 N ATOM 1038 CA GLU A 68 3.429 -6.374 7.671 1.00 0.68 C ATOM 1039 C GLU A 68 3.435 -6.484 6.146 1.00 0.72 C ATOM 1040 O GLU A 68 2.517 -7.097 5.591 1.00 1.10 O ATOM 1041 CB GLU A 68 3.877 -7.658 8.371 1.00 0.75 C ATOM 1042 CG GLU A 68 5.391 -7.898 8.386 1.00 1.67 C ATOM 1043 CD GLU A 68 5.672 -9.209 9.102 1.00 2.16 C ATOM 1044 OE1 GLU A 68 5.542 -9.245 10.349 1.00 2.91 O ATOM 1045 OE2 GLU A 68 5.763 -10.242 8.402 1.00 3.01 O ATOM 0 H GLU A 68 1.523 -6.895 8.377 1.00 0.78 H new ATOM 0 HA GLU A 68 4.132 -5.599 7.976 1.00 0.68 H new ATOM 0 HB2 GLU A 68 3.518 -7.636 9.400 1.00 0.75 H new ATOM 0 HB3 GLU A 68 3.396 -8.506 7.884 1.00 0.75 H new ATOM 0 HG2 GLU A 68 5.778 -7.934 7.367 1.00 1.67 H new ATOM 0 HG3 GLU A 68 5.898 -7.076 8.891 1.00 1.67 H new ATOM 1052 N ALA A 69 4.386 -5.847 5.462 1.00 0.68 N ATOM 1053 CA ALA A 69 4.322 -5.694 4.015 1.00 0.72 C ATOM 1054 C ALA A 69 5.599 -6.121 3.293 1.00 0.77 C ATOM 1055 O ALA A 69 6.667 -6.272 3.885 1.00 1.08 O ATOM 1056 CB ALA A 69 3.969 -4.242 3.698 1.00 0.81 C ATOM 0 H ALA A 69 5.211 -5.429 5.892 1.00 0.68 H new ATOM 0 HA ALA A 69 3.550 -6.367 3.642 1.00 0.72 H new ATOM 0 HB1 ALA A 69 3.916 -4.108 2.618 1.00 0.81 H new ATOM 0 HB2 ALA A 69 3.004 -3.997 4.141 1.00 0.81 H new ATOM 0 HB3 ALA A 69 4.734 -3.584 4.109 1.00 0.81 H new ATOM 1062 N SER A 70 5.464 -6.372 1.989 1.00 0.72 N ATOM 1063 CA SER A 70 6.558 -6.737 1.089 1.00 0.88 C ATOM 1064 C SER A 70 6.138 -6.413 -0.344 1.00 0.84 C ATOM 1065 O SER A 70 5.002 -6.709 -0.698 1.00 0.85 O ATOM 1066 CB SER A 70 6.858 -8.228 1.262 1.00 1.07 C ATOM 1067 OG SER A 70 7.704 -8.409 2.382 1.00 1.48 O ATOM 0 H SER A 70 4.561 -6.325 1.516 1.00 0.72 H new ATOM 0 HA SER A 70 7.464 -6.176 1.319 1.00 0.88 H new ATOM 0 HB2 SER A 70 5.930 -8.784 1.399 1.00 1.07 H new ATOM 0 HB3 SER A 70 7.335 -8.621 0.364 1.00 1.07 H new ATOM 0 HG SER A 70 7.567 -7.676 3.017 1.00 1.48 H new ATOM 1073 N LEU A 71 6.994 -5.844 -1.193 1.00 1.02 N ATOM 1074 CA LEU A 71 6.627 -5.422 -2.547 1.00 1.11 C ATOM 1075 C LEU A 71 6.670 -6.596 -3.523 1.00 1.35 C ATOM 1076 O LEU A 71 7.208 -6.471 -4.614 1.00 2.76 O ATOM 1077 CB LEU A 71 7.479 -4.226 -3.008 1.00 1.47 C ATOM 1078 CG LEU A 71 7.419 -3.016 -2.057 1.00 2.01 C ATOM 1079 CD1 LEU A 71 8.563 -3.041 -1.033 1.00 2.14 C ATOM 1080 CD2 LEU A 71 7.522 -1.715 -2.862 1.00 3.22 C ATOM 0 H LEU A 71 7.970 -5.661 -0.959 1.00 1.02 H new ATOM 0 HA LEU A 71 5.594 -5.075 -2.529 1.00 1.11 H new ATOM 0 HB2 LEU A 71 8.516 -4.547 -3.107 1.00 1.47 H new ATOM 0 HB3 LEU A 71 7.146 -3.915 -3.998 1.00 1.47 H new ATOM 0 HG LEU A 71 6.469 -3.068 -1.526 1.00 2.01 H new ATOM 0 HD11 LEU A 71 8.486 -2.171 -0.380 1.00 2.14 H new ATOM 0 HD12 LEU A 71 8.497 -3.950 -0.435 1.00 2.14 H new ATOM 0 HD13 LEU A 71 9.519 -3.019 -1.555 1.00 2.14 H new ATOM 0 HD21 LEU A 71 7.479 -0.863 -2.184 1.00 3.22 H new ATOM 0 HD22 LEU A 71 8.466 -1.698 -3.407 1.00 3.22 H new ATOM 0 HD23 LEU A 71 6.694 -1.658 -3.569 1.00 3.22 H new ATOM 1092 N VAL A 72 6.054 -7.716 -3.135 1.00 0.79 N ATOM 1093 CA VAL A 72 6.259 -9.065 -3.657 1.00 0.96 C ATOM 1094 C VAL A 72 6.420 -9.213 -5.179 1.00 1.37 C ATOM 1095 O VAL A 72 7.103 -10.135 -5.617 1.00 2.67 O ATOM 1096 CB VAL A 72 5.169 -10.006 -3.107 1.00 1.24 C ATOM 1097 CG1 VAL A 72 5.346 -10.241 -1.603 1.00 1.37 C ATOM 1098 CG2 VAL A 72 3.751 -9.492 -3.383 1.00 1.50 C ATOM 0 H VAL A 72 5.351 -7.700 -2.397 1.00 0.79 H new ATOM 0 HA VAL A 72 7.245 -9.353 -3.291 1.00 0.96 H new ATOM 0 HB VAL A 72 5.291 -10.951 -3.637 1.00 1.24 H new ATOM 0 HG11 VAL A 72 4.562 -10.908 -1.244 1.00 1.37 H new ATOM 0 HG12 VAL A 72 6.321 -10.693 -1.418 1.00 1.37 H new ATOM 0 HG13 VAL A 72 5.281 -9.289 -1.076 1.00 1.37 H new ATOM 0 HG21 VAL A 72 3.024 -10.193 -2.974 1.00 1.50 H new ATOM 0 HG22 VAL A 72 3.619 -8.517 -2.913 1.00 1.50 H new ATOM 0 HG23 VAL A 72 3.601 -9.399 -4.459 1.00 1.50 H new ATOM 1108 N LYS A 73 5.770 -8.388 -6.006 1.00 1.63 N ATOM 1109 CA LYS A 73 5.939 -8.494 -7.458 1.00 2.03 C ATOM 1110 C LYS A 73 7.287 -7.930 -7.930 1.00 1.88 C ATOM 1111 O LYS A 73 7.810 -8.391 -8.944 1.00 2.53 O ATOM 1112 CB LYS A 73 4.762 -7.829 -8.188 1.00 3.79 C ATOM 1113 CG LYS A 73 3.603 -8.800 -8.466 1.00 5.72 C ATOM 1114 CD LYS A 73 3.084 -9.488 -7.197 1.00 7.18 C ATOM 1115 CE LYS A 73 1.887 -10.394 -7.515 1.00 8.99 C ATOM 1116 NZ LYS A 73 1.448 -11.155 -6.326 1.00 10.10 N ATOM 0 H LYS A 73 5.133 -7.652 -5.702 1.00 1.63 H new ATOM 0 HA LYS A 73 5.943 -9.554 -7.711 1.00 2.03 H new ATOM 0 HB2 LYS A 73 4.395 -6.995 -7.590 1.00 3.79 H new ATOM 0 HB3 LYS A 73 5.115 -7.413 -9.132 1.00 3.79 H new ATOM 0 HG2 LYS A 73 2.785 -8.256 -8.939 1.00 5.72 H new ATOM 0 HG3 LYS A 73 3.933 -9.559 -9.175 1.00 5.72 H new ATOM 0 HD2 LYS A 73 3.882 -10.078 -6.746 1.00 7.18 H new ATOM 0 HD3 LYS A 73 2.791 -8.736 -6.465 1.00 7.18 H new ATOM 0 HE2 LYS A 73 1.060 -9.788 -7.885 1.00 8.99 H new ATOM 0 HE3 LYS A 73 2.156 -11.087 -8.312 1.00 8.99 H new ATOM 0 HZ1 LYS A 73 0.638 -11.756 -6.578 1.00 10.10 H new ATOM 0 HZ2 LYS A 73 2.230 -11.752 -5.988 1.00 10.10 H new ATOM 0 HZ3 LYS A 73 1.167 -10.493 -5.574 1.00 10.10 H new ATOM 1130 N ILE A 74 7.822 -6.923 -7.238 1.00 3.25 N ATOM 1131 CA ILE A 74 9.051 -6.220 -7.576 1.00 5.36 C ATOM 1132 C ILE A 74 9.894 -6.082 -6.299 1.00 6.75 C ATOM 1133 O ILE A 74 9.846 -5.041 -5.642 1.00 7.80 O ATOM 1134 CB ILE A 74 8.723 -4.848 -8.215 1.00 6.31 C ATOM 1135 CG1 ILE A 74 7.696 -4.938 -9.364 1.00 6.03 C ATOM 1136 CG2 ILE A 74 10.013 -4.213 -8.760 1.00 7.95 C ATOM 1137 CD1 ILE A 74 6.259 -4.673 -8.892 1.00 5.73 C ATOM 0 H ILE A 74 7.387 -6.562 -6.389 1.00 3.25 H new ATOM 0 HA ILE A 74 9.626 -6.779 -8.314 1.00 5.36 H new ATOM 0 HB ILE A 74 8.281 -4.238 -7.427 1.00 6.31 H new ATOM 0 HG12 ILE A 74 7.959 -4.218 -10.139 1.00 6.03 H new ATOM 0 HG13 ILE A 74 7.749 -5.928 -9.817 1.00 6.03 H new ATOM 0 HG21 ILE A 74 9.781 -3.247 -9.210 1.00 7.95 H new ATOM 0 HG22 ILE A 74 10.722 -4.073 -7.944 1.00 7.95 H new ATOM 0 HG23 ILE A 74 10.451 -4.868 -9.513 1.00 7.95 H new ATOM 0 HD11 ILE A 74 5.578 -4.749 -9.740 1.00 5.73 H new ATOM 0 HD12 ILE A 74 5.982 -5.409 -8.137 1.00 5.73 H new ATOM 0 HD13 ILE A 74 6.195 -3.673 -8.464 1.00 5.73 H new ATOM 1149 N GLU A 75 10.674 -7.117 -5.968 1.00 7.35 N ATOM 1150 CA GLU A 75 11.697 -7.108 -4.932 1.00 9.15 C ATOM 1151 C GLU A 75 12.917 -7.791 -5.550 1.00 9.96 C ATOM 1152 O GLU A 75 14.029 -7.596 -5.012 1.00 11.25 O ATOM 1153 CB GLU A 75 11.232 -7.853 -3.666 1.00 9.78 C ATOM 1154 CG GLU A 75 9.834 -7.400 -3.234 1.00 9.53 C ATOM 1155 CD GLU A 75 9.460 -7.766 -1.804 1.00 10.73 C ATOM 1156 OE1 GLU A 75 9.110 -8.944 -1.583 1.00 10.95 O ATOM 1157 OE2 GLU A 75 9.438 -6.836 -0.966 1.00 11.72 O ATOM 1158 OXT GLU A 75 12.702 -8.493 -6.567 1.00 9.64 O ATOM 0 H GLU A 75 10.602 -8.019 -6.438 1.00 7.35 H new ATOM 0 HA GLU A 75 11.921 -6.090 -4.612 1.00 9.15 H new ATOM 0 HB2 GLU A 75 11.226 -8.926 -3.855 1.00 9.78 H new ATOM 0 HB3 GLU A 75 11.940 -7.676 -2.857 1.00 9.78 H new ATOM 0 HG2 GLU A 75 9.766 -6.318 -3.347 1.00 9.53 H new ATOM 0 HG3 GLU A 75 9.100 -7.838 -3.910 1.00 9.53 H new TER 1165 GLU A 75