USER MOD reduce.3.24.130724 H: found=0, std=0, add=606, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 608 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 81 MET CE :methyl -146:sc= -1.18 (180deg=-5.46!) USER MOD Set 1.2: A 85 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.383 X(o=-0.38,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -1.33 K(o=-1.3,f=-4.3!) USER MOD Single : A 17 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.014) USER MOD Single : A 18 ASN : amide:sc= 0.0437 X(o=0.044,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 180:sc= -2.04! USER MOD Single : A 37 SER OG : rot 180:sc= -0.981! USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 MET CE :methyl 177:sc= -0.0959 (180deg=-0.111) USER MOD Single : A 47 MET CE :methyl -142:sc= -0.616 (180deg=-1.4) USER MOD Single : A 50 GLN : amide:sc=-0.00594 X(o=-0.0059,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.995 K(o=-1,f=-3.2!) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.9! USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot -37:sc= -2.51! USER MOD Single : A 71 THR OG1 : rot -82:sc= 0.379 USER MOD Single : A 80 MET CE :methyl 176:sc= -6.52! (180deg=-6.71!) USER MOD Single : A 84 CYS SG : rot -31:sc= -0.0831 USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 83.087 1.370 5.401 1.00 0.90 N ATOM 45 CA ILE A 4 82.403 0.099 5.775 1.00 0.89 C ATOM 46 C ILE A 4 81.244 -0.181 4.813 1.00 0.82 C ATOM 47 O ILE A 4 80.774 -1.295 4.697 1.00 0.85 O ATOM 48 CB ILE A 4 81.882 0.328 7.198 1.00 0.85 C ATOM 49 CG1 ILE A 4 80.639 1.220 7.156 1.00 1.02 C ATOM 50 CG2 ILE A 4 82.965 1.009 8.035 1.00 0.75 C ATOM 51 CD1 ILE A 4 80.172 1.512 8.583 1.00 1.74 C ATOM 0 HA ILE A 4 83.072 -0.760 5.723 1.00 0.89 H new ATOM 0 HB ILE A 4 81.624 -0.632 7.644 1.00 0.85 H new ATOM 0 HG12 ILE A 4 80.865 2.152 6.638 1.00 1.02 H new ATOM 0 HG13 ILE A 4 79.844 0.728 6.595 1.00 1.02 H new ATOM 0 HG21 ILE A 4 82.594 1.172 9.047 1.00 0.75 H new ATOM 0 HG22 ILE A 4 83.850 0.374 8.071 1.00 0.75 H new ATOM 0 HG23 ILE A 4 83.224 1.967 7.585 1.00 0.75 H new ATOM 0 HD11 ILE A 4 79.287 2.147 8.553 1.00 1.74 H new ATOM 0 HD12 ILE A 4 79.930 0.575 9.085 1.00 1.74 H new ATOM 0 HD13 ILE A 4 80.966 2.022 9.129 1.00 1.74 H new ATOM 63 N TYR A 5 80.782 0.826 4.124 1.00 0.78 N ATOM 64 CA TYR A 5 79.654 0.623 3.170 1.00 0.78 C ATOM 65 C TYR A 5 80.140 -0.120 1.923 1.00 0.92 C ATOM 66 O TYR A 5 79.365 -0.720 1.204 1.00 0.99 O ATOM 67 CB TYR A 5 79.183 2.031 2.804 1.00 0.78 C ATOM 68 CG TYR A 5 78.983 2.844 4.063 1.00 0.92 C ATOM 69 CD1 TYR A 5 78.658 2.205 5.266 1.00 1.31 C ATOM 70 CD2 TYR A 5 79.121 4.236 4.024 1.00 1.77 C ATOM 71 CE1 TYR A 5 78.470 2.960 6.430 1.00 1.36 C ATOM 72 CE2 TYR A 5 78.934 4.991 5.188 1.00 2.00 C ATOM 73 CZ TYR A 5 78.608 4.353 6.391 1.00 1.35 C ATOM 74 OH TYR A 5 78.423 5.096 7.538 1.00 1.60 O ATOM 0 H TYR A 5 81.136 1.781 4.180 1.00 0.78 H new ATOM 0 HA TYR A 5 78.852 0.025 3.603 1.00 0.78 H new ATOM 0 HB2 TYR A 5 79.917 2.515 2.160 1.00 0.78 H new ATOM 0 HB3 TYR A 5 78.251 1.978 2.241 1.00 0.78 H new ATOM 0 HD1 TYR A 5 78.552 1.131 5.296 1.00 1.31 H new ATOM 0 HD2 TYR A 5 79.372 4.728 3.096 1.00 1.77 H new ATOM 0 HE1 TYR A 5 78.219 2.468 7.358 1.00 1.36 H new ATOM 0 HE2 TYR A 5 79.041 6.065 5.158 1.00 2.00 H new ATOM 0 HH TYR A 5 78.557 6.046 7.338 1.00 1.60 H new ATOM 84 N LYS A 6 81.417 -0.086 1.660 1.00 1.02 N ATOM 85 CA LYS A 6 81.949 -0.790 0.457 1.00 1.19 C ATOM 86 C LYS A 6 81.759 -2.303 0.605 1.00 1.15 C ATOM 87 O LYS A 6 81.400 -2.987 -0.333 1.00 1.19 O ATOM 88 CB LYS A 6 83.436 -0.437 0.415 1.00 1.38 C ATOM 89 CG LYS A 6 83.828 -0.051 -1.013 1.00 1.86 C ATOM 90 CD LYS A 6 83.525 -1.214 -1.959 1.00 1.94 C ATOM 91 CE LYS A 6 82.456 -0.787 -2.968 1.00 2.16 C ATOM 92 NZ LYS A 6 82.138 -2.022 -3.737 1.00 2.91 N ATOM 0 H LYS A 6 82.115 0.398 2.225 1.00 1.02 H new ATOM 0 HA LYS A 6 81.435 -0.493 -0.457 1.00 1.19 H new ATOM 0 HB2 LYS A 6 83.644 0.388 1.096 1.00 1.38 H new ATOM 0 HB3 LYS A 6 84.032 -1.286 0.750 1.00 1.38 H new ATOM 0 HG2 LYS A 6 83.278 0.837 -1.324 1.00 1.86 H new ATOM 0 HG3 LYS A 6 84.888 0.199 -1.055 1.00 1.86 H new ATOM 0 HD2 LYS A 6 84.432 -1.518 -2.481 1.00 1.94 H new ATOM 0 HD3 LYS A 6 83.180 -2.078 -1.391 1.00 1.94 H new ATOM 0 HE2 LYS A 6 81.572 -0.397 -2.465 1.00 2.16 H new ATOM 0 HE3 LYS A 6 82.824 0.002 -3.623 1.00 2.16 H new ATOM 0 HZ1 LYS A 6 81.411 -1.810 -4.450 1.00 2.91 H new ATOM 0 HZ2 LYS A 6 82.997 -2.367 -4.211 1.00 2.91 H new ATOM 0 HZ3 LYS A 6 81.783 -2.753 -3.088 1.00 2.91 H new ATOM 106 N ALA A 7 81.997 -2.828 1.775 1.00 1.13 N ATOM 107 CA ALA A 7 81.830 -4.295 1.980 1.00 1.14 C ATOM 108 C ALA A 7 80.342 -4.650 2.053 1.00 1.06 C ATOM 109 O ALA A 7 79.938 -5.744 1.710 1.00 1.10 O ATOM 110 CB ALA A 7 82.519 -4.592 3.313 1.00 1.20 C ATOM 0 H ALA A 7 82.300 -2.306 2.597 1.00 1.13 H new ATOM 0 HA ALA A 7 82.257 -4.878 1.164 1.00 1.14 H new ATOM 0 HB1 ALA A 7 82.439 -5.656 3.535 1.00 1.20 H new ATOM 0 HB2 ALA A 7 83.571 -4.313 3.249 1.00 1.20 H new ATOM 0 HB3 ALA A 7 82.039 -4.019 4.106 1.00 1.20 H new ATOM 116 N ALA A 8 79.524 -3.734 2.493 1.00 0.99 N ATOM 117 CA ALA A 8 78.063 -4.021 2.583 1.00 0.95 C ATOM 118 C ALA A 8 77.570 -4.651 1.279 1.00 0.95 C ATOM 119 O ALA A 8 76.888 -5.656 1.282 1.00 1.02 O ATOM 120 CB ALA A 8 77.404 -2.659 2.801 1.00 0.91 C ATOM 0 H ALA A 8 79.803 -2.800 2.794 1.00 0.99 H new ATOM 0 HA ALA A 8 77.827 -4.720 3.385 1.00 0.95 H new ATOM 0 HB1 ALA A 8 76.324 -2.785 2.878 1.00 0.91 H new ATOM 0 HB2 ALA A 8 77.784 -2.214 3.721 1.00 0.91 H new ATOM 0 HB3 ALA A 8 77.634 -2.005 1.960 1.00 0.91 H new ATOM 126 N VAL A 9 77.913 -4.068 0.163 1.00 0.97 N ATOM 127 CA VAL A 9 77.467 -4.634 -1.140 1.00 1.07 C ATOM 128 C VAL A 9 78.433 -5.732 -1.595 1.00 1.16 C ATOM 129 O VAL A 9 78.128 -6.522 -2.466 1.00 1.18 O ATOM 130 CB VAL A 9 77.494 -3.456 -2.114 1.00 1.21 C ATOM 131 CG1 VAL A 9 77.130 -3.945 -3.517 1.00 1.89 C ATOM 132 CG2 VAL A 9 76.481 -2.402 -1.664 1.00 1.49 C ATOM 0 H VAL A 9 78.483 -3.224 0.098 1.00 0.97 H new ATOM 0 HA VAL A 9 76.477 -5.087 -1.078 1.00 1.07 H new ATOM 0 HB VAL A 9 78.493 -3.020 -2.129 1.00 1.21 H new ATOM 0 HG11 VAL A 9 77.149 -3.105 -4.211 1.00 1.89 H new ATOM 0 HG12 VAL A 9 77.850 -4.698 -3.838 1.00 1.89 H new ATOM 0 HG13 VAL A 9 76.131 -4.381 -3.503 1.00 1.89 H new ATOM 0 HG21 VAL A 9 76.499 -1.561 -2.357 1.00 1.49 H new ATOM 0 HG22 VAL A 9 75.483 -2.840 -1.650 1.00 1.49 H new ATOM 0 HG23 VAL A 9 76.739 -2.053 -0.664 1.00 1.49 H new ATOM 142 N GLU A 10 79.598 -5.788 -1.008 1.00 1.28 N ATOM 143 CA GLU A 10 80.586 -6.835 -1.402 1.00 1.44 C ATOM 144 C GLU A 10 80.259 -8.157 -0.704 1.00 1.41 C ATOM 145 O GLU A 10 80.723 -9.210 -1.098 1.00 1.54 O ATOM 146 CB GLU A 10 81.938 -6.300 -0.930 1.00 1.68 C ATOM 147 CG GLU A 10 82.976 -6.483 -2.038 1.00 2.16 C ATOM 148 CD GLU A 10 84.377 -6.523 -1.425 1.00 2.64 C ATOM 149 OE1 GLU A 10 84.742 -7.558 -0.895 1.00 3.13 O ATOM 150 OE2 GLU A 10 85.062 -5.515 -1.497 1.00 3.13 O ATOM 0 H GLU A 10 79.909 -5.154 -0.272 1.00 1.28 H new ATOM 0 HA GLU A 10 80.577 -7.031 -2.474 1.00 1.44 H new ATOM 0 HB2 GLU A 10 81.852 -5.245 -0.669 1.00 1.68 H new ATOM 0 HB3 GLU A 10 82.255 -6.827 -0.030 1.00 1.68 H new ATOM 0 HG2 GLU A 10 82.781 -7.405 -2.585 1.00 2.16 H new ATOM 0 HG3 GLU A 10 82.905 -5.666 -2.756 1.00 2.16 H new ATOM 157 N GLN A 11 79.467 -8.110 0.332 1.00 1.37 N ATOM 158 CA GLN A 11 79.112 -9.363 1.057 1.00 1.43 C ATOM 159 C GLN A 11 77.876 -10.011 0.425 1.00 1.24 C ATOM 160 O GLN A 11 77.678 -11.206 0.510 1.00 1.31 O ATOM 161 CB GLN A 11 78.808 -8.917 2.488 1.00 1.58 C ATOM 162 CG GLN A 11 80.069 -9.053 3.344 1.00 1.88 C ATOM 163 CD GLN A 11 79.748 -8.661 4.787 1.00 2.09 C ATOM 164 OE1 GLN A 11 80.486 -7.920 5.407 1.00 2.64 O ATOM 165 NE2 GLN A 11 78.669 -9.128 5.353 1.00 2.48 N ATOM 0 H GLN A 11 79.050 -7.258 0.708 1.00 1.37 H new ATOM 0 HA GLN A 11 79.912 -10.102 1.019 1.00 1.43 H new ATOM 0 HB2 GLN A 11 78.462 -7.883 2.492 1.00 1.58 H new ATOM 0 HB3 GLN A 11 78.005 -9.523 2.906 1.00 1.58 H new ATOM 0 HG2 GLN A 11 80.438 -10.078 3.307 1.00 1.88 H new ATOM 0 HG3 GLN A 11 80.860 -8.415 2.950 1.00 1.88 H new ATOM 0 HE21 GLN A 11 78.049 -9.750 4.834 1.00 2.48 H new ATOM 0 HE22 GLN A 11 78.446 -8.871 6.315 1.00 2.48 H new ATOM 174 N LEU A 12 77.044 -9.229 -0.207 1.00 1.24 N ATOM 175 CA LEU A 12 75.821 -9.800 -0.842 1.00 1.13 C ATOM 176 C LEU A 12 76.179 -10.480 -2.166 1.00 1.02 C ATOM 177 O LEU A 12 76.820 -9.901 -3.019 1.00 1.28 O ATOM 178 CB LEU A 12 74.908 -8.599 -1.085 1.00 1.12 C ATOM 179 CG LEU A 12 74.697 -7.844 0.227 1.00 1.28 C ATOM 180 CD1 LEU A 12 74.070 -6.480 -0.064 1.00 2.02 C ATOM 181 CD2 LEU A 12 73.764 -8.651 1.133 1.00 1.49 C ATOM 0 H LEU A 12 77.157 -8.221 -0.311 1.00 1.24 H new ATOM 0 HA LEU A 12 75.345 -10.556 -0.218 1.00 1.13 H new ATOM 0 HB2 LEU A 12 75.350 -7.938 -1.830 1.00 1.12 H new ATOM 0 HB3 LEU A 12 73.950 -8.932 -1.483 1.00 1.12 H new ATOM 0 HG LEU A 12 75.657 -7.703 0.724 1.00 1.28 H new ATOM 0 HD11 LEU A 12 73.920 -5.942 0.872 1.00 2.02 H new ATOM 0 HD12 LEU A 12 74.733 -5.905 -0.711 1.00 2.02 H new ATOM 0 HD13 LEU A 12 73.110 -6.619 -0.561 1.00 2.02 H new ATOM 0 HD21 LEU A 12 73.612 -8.114 2.069 1.00 1.49 H new ATOM 0 HD22 LEU A 12 72.804 -8.791 0.635 1.00 1.49 H new ATOM 0 HD23 LEU A 12 74.210 -9.624 1.341 1.00 1.49 H new ATOM 193 N THR A 13 75.768 -11.705 -2.342 1.00 0.93 N ATOM 194 CA THR A 13 76.084 -12.423 -3.611 1.00 0.93 C ATOM 195 C THR A 13 75.001 -12.145 -4.657 1.00 0.88 C ATOM 196 O THR A 13 73.853 -11.916 -4.330 1.00 0.86 O ATOM 197 CB THR A 13 76.097 -13.906 -3.234 1.00 1.03 C ATOM 198 OG1 THR A 13 74.762 -14.360 -3.058 1.00 1.13 O ATOM 199 CG2 THR A 13 76.879 -14.098 -1.934 1.00 1.20 C ATOM 0 H THR A 13 75.227 -12.241 -1.663 1.00 0.93 H new ATOM 0 HA THR A 13 77.033 -12.104 -4.042 1.00 0.93 H new ATOM 0 HB THR A 13 76.574 -14.479 -4.029 1.00 1.03 H new ATOM 0 HG1 THR A 13 74.769 -15.310 -2.818 1.00 1.13 H new ATOM 0 HG21 THR A 13 76.887 -15.155 -1.667 1.00 1.20 H new ATOM 0 HG22 THR A 13 77.903 -13.750 -2.071 1.00 1.20 H new ATOM 0 HG23 THR A 13 76.405 -13.526 -1.136 1.00 1.20 H new ATOM 207 N GLU A 14 75.357 -12.163 -5.913 1.00 0.88 N ATOM 208 CA GLU A 14 74.346 -11.900 -6.977 1.00 0.87 C ATOM 209 C GLU A 14 73.044 -12.642 -6.663 1.00 0.82 C ATOM 210 O GLU A 14 71.962 -12.133 -6.877 1.00 0.79 O ATOM 211 CB GLU A 14 74.975 -12.440 -8.262 1.00 0.99 C ATOM 212 CG GLU A 14 75.242 -11.281 -9.225 1.00 1.98 C ATOM 213 CD GLU A 14 76.127 -11.766 -10.375 1.00 2.36 C ATOM 214 OE1 GLU A 14 76.898 -12.687 -10.155 1.00 3.17 O ATOM 215 OE2 GLU A 14 76.021 -11.209 -11.455 1.00 2.36 O ATOM 0 H GLU A 14 76.302 -12.348 -6.248 1.00 0.88 H new ATOM 0 HA GLU A 14 74.097 -10.842 -7.059 1.00 0.87 H new ATOM 0 HB2 GLU A 14 75.906 -12.959 -8.034 1.00 0.99 H new ATOM 0 HB3 GLU A 14 74.310 -13.168 -8.727 1.00 0.99 H new ATOM 0 HG2 GLU A 14 74.301 -10.894 -9.615 1.00 1.98 H new ATOM 0 HG3 GLU A 14 75.730 -10.461 -8.698 1.00 1.98 H new ATOM 222 N GLU A 15 73.141 -13.838 -6.152 1.00 0.85 N ATOM 223 CA GLU A 15 71.909 -14.609 -5.822 1.00 0.84 C ATOM 224 C GLU A 15 71.110 -13.880 -4.738 1.00 0.76 C ATOM 225 O GLU A 15 69.906 -14.017 -4.644 1.00 0.70 O ATOM 226 CB GLU A 15 72.412 -15.957 -5.305 1.00 0.92 C ATOM 227 CG GLU A 15 71.592 -17.084 -5.937 1.00 1.49 C ATOM 228 CD GLU A 15 70.101 -16.785 -5.774 1.00 1.88 C ATOM 229 OE1 GLU A 15 69.561 -17.113 -4.731 1.00 2.62 O ATOM 230 OE2 GLU A 15 69.525 -16.232 -6.697 1.00 2.07 O ATOM 0 H GLU A 15 74.019 -14.315 -5.949 1.00 0.85 H new ATOM 0 HA GLU A 15 71.249 -14.725 -6.681 1.00 0.84 H new ATOM 0 HB2 GLU A 15 73.467 -16.081 -5.548 1.00 0.92 H new ATOM 0 HB3 GLU A 15 72.328 -15.996 -4.219 1.00 0.92 H new ATOM 0 HG2 GLU A 15 71.841 -17.180 -6.994 1.00 1.49 H new ATOM 0 HG3 GLU A 15 71.837 -18.035 -5.464 1.00 1.49 H new ATOM 237 N GLN A 16 71.770 -13.105 -3.922 1.00 0.79 N ATOM 238 CA GLN A 16 71.049 -12.365 -2.847 1.00 0.74 C ATOM 239 C GLN A 16 70.474 -11.058 -3.402 1.00 0.68 C ATOM 240 O GLN A 16 69.292 -10.798 -3.302 1.00 0.67 O ATOM 241 CB GLN A 16 72.110 -12.076 -1.785 1.00 0.79 C ATOM 242 CG GLN A 16 71.790 -12.863 -0.513 1.00 0.88 C ATOM 243 CD GLN A 16 71.946 -11.952 0.705 1.00 1.70 C ATOM 244 OE1 GLN A 16 71.720 -10.760 0.621 1.00 2.53 O ATOM 245 NE2 GLN A 16 72.324 -12.464 1.844 1.00 2.20 N ATOM 0 H GLN A 16 72.778 -12.952 -3.953 1.00 0.79 H new ATOM 0 HA GLN A 16 70.212 -12.934 -2.442 1.00 0.74 H new ATOM 0 HB2 GLN A 16 73.096 -12.352 -2.157 1.00 0.79 H new ATOM 0 HB3 GLN A 16 72.139 -11.008 -1.567 1.00 0.79 H new ATOM 0 HG2 GLN A 16 70.773 -13.253 -0.560 1.00 0.88 H new ATOM 0 HG3 GLN A 16 72.457 -13.721 -0.426 1.00 0.88 H new ATOM 0 HE21 GLN A 16 72.514 -13.464 1.916 1.00 2.20 H new ATOM 0 HE22 GLN A 16 72.430 -11.865 2.663 1.00 2.20 H new ATOM 254 N LYS A 17 71.303 -10.236 -3.986 1.00 0.69 N ATOM 255 CA LYS A 17 70.802 -8.948 -4.548 1.00 0.68 C ATOM 256 C LYS A 17 69.535 -9.191 -5.371 1.00 0.62 C ATOM 257 O LYS A 17 68.565 -8.467 -5.264 1.00 0.57 O ATOM 258 CB LYS A 17 71.934 -8.439 -5.440 1.00 0.79 C ATOM 259 CG LYS A 17 72.251 -6.985 -5.083 1.00 1.01 C ATOM 260 CD LYS A 17 73.651 -6.903 -4.469 1.00 1.53 C ATOM 261 CE LYS A 17 74.679 -7.436 -5.468 1.00 1.70 C ATOM 262 NZ LYS A 17 75.978 -6.856 -5.028 1.00 2.33 N ATOM 0 H LYS A 17 72.304 -10.400 -4.098 1.00 0.69 H new ATOM 0 HA LYS A 17 70.543 -8.229 -3.771 1.00 0.68 H new ATOM 0 HB2 LYS A 17 72.821 -9.058 -5.309 1.00 0.79 H new ATOM 0 HB3 LYS A 17 71.646 -8.513 -6.489 1.00 0.79 H new ATOM 0 HG2 LYS A 17 72.196 -6.360 -5.975 1.00 1.01 H new ATOM 0 HG3 LYS A 17 71.511 -6.602 -4.380 1.00 1.01 H new ATOM 0 HD2 LYS A 17 73.885 -5.871 -4.207 1.00 1.53 H new ATOM 0 HD3 LYS A 17 73.690 -7.483 -3.547 1.00 1.53 H new ATOM 0 HE2 LYS A 17 74.710 -8.526 -5.460 1.00 1.70 H new ATOM 0 HE3 LYS A 17 74.435 -7.132 -6.486 1.00 1.70 H new ATOM 0 HZ1 LYS A 17 76.744 -7.229 -5.624 1.00 2.33 H new ATOM 0 HZ2 LYS A 17 75.944 -5.820 -5.117 1.00 2.33 H new ATOM 0 HZ3 LYS A 17 76.154 -7.113 -4.036 1.00 2.33 H new ATOM 276 N ASN A 18 69.536 -10.205 -6.193 1.00 0.65 N ATOM 277 CA ASN A 18 68.329 -10.494 -7.021 1.00 0.64 C ATOM 278 C ASN A 18 67.072 -10.456 -6.150 1.00 0.58 C ATOM 279 O ASN A 18 66.024 -10.010 -6.575 1.00 0.56 O ATOM 280 CB ASN A 18 68.558 -11.900 -7.576 1.00 0.73 C ATOM 281 CG ASN A 18 68.902 -11.813 -9.064 1.00 0.91 C ATOM 282 OD1 ASN A 18 68.049 -12.003 -9.909 1.00 1.55 O ATOM 283 ND2 ASN A 18 70.124 -11.530 -9.423 1.00 1.35 N ATOM 0 H ASN A 18 70.319 -10.845 -6.327 1.00 0.65 H new ATOM 0 HA ASN A 18 68.186 -9.762 -7.816 1.00 0.64 H new ATOM 0 HB2 ASN A 18 69.367 -12.389 -7.033 1.00 0.73 H new ATOM 0 HB3 ASN A 18 67.665 -12.508 -7.434 1.00 0.73 H new ATOM 0 HD21 ASN A 18 70.363 -11.468 -10.413 1.00 1.35 H new ATOM 0 HD22 ASN A 18 70.840 -11.371 -8.714 1.00 1.35 H new ATOM 290 N GLU A 19 67.167 -10.918 -4.933 1.00 0.62 N ATOM 291 CA GLU A 19 65.975 -10.905 -4.037 1.00 0.64 C ATOM 292 C GLU A 19 65.401 -9.490 -3.951 1.00 0.58 C ATOM 293 O GLU A 19 64.215 -9.279 -4.112 1.00 0.61 O ATOM 294 CB GLU A 19 66.499 -11.356 -2.674 1.00 0.75 C ATOM 295 CG GLU A 19 65.435 -12.203 -1.972 1.00 1.47 C ATOM 296 CD GLU A 19 65.505 -13.641 -2.489 1.00 2.01 C ATOM 297 OE1 GLU A 19 66.465 -13.959 -3.172 1.00 2.50 O ATOM 298 OE2 GLU A 19 64.597 -14.401 -2.193 1.00 2.64 O ATOM 0 H GLU A 19 68.017 -11.303 -4.521 1.00 0.62 H new ATOM 0 HA GLU A 19 65.176 -11.552 -4.399 1.00 0.64 H new ATOM 0 HB2 GLU A 19 67.415 -11.933 -2.798 1.00 0.75 H new ATOM 0 HB3 GLU A 19 66.749 -10.488 -2.064 1.00 0.75 H new ATOM 0 HG2 GLU A 19 65.594 -12.185 -0.894 1.00 1.47 H new ATOM 0 HG3 GLU A 19 64.444 -11.787 -2.156 1.00 1.47 H new ATOM 305 N PHE A 20 66.233 -8.517 -3.700 1.00 0.58 N ATOM 306 CA PHE A 20 65.736 -7.114 -3.609 1.00 0.59 C ATOM 307 C PHE A 20 65.266 -6.635 -4.984 1.00 0.53 C ATOM 308 O PHE A 20 64.276 -5.943 -5.107 1.00 0.54 O ATOM 309 CB PHE A 20 66.939 -6.296 -3.138 1.00 0.67 C ATOM 310 CG PHE A 20 66.992 -6.299 -1.629 1.00 1.04 C ATOM 311 CD1 PHE A 20 65.829 -6.067 -0.886 1.00 1.85 C ATOM 312 CD2 PHE A 20 68.207 -6.531 -0.973 1.00 1.87 C ATOM 313 CE1 PHE A 20 65.879 -6.067 0.513 1.00 2.52 C ATOM 314 CE2 PHE A 20 68.258 -6.532 0.426 1.00 2.57 C ATOM 315 CZ PHE A 20 67.094 -6.301 1.169 1.00 2.67 C ATOM 0 H PHE A 20 67.236 -8.632 -3.554 1.00 0.58 H new ATOM 0 HA PHE A 20 64.889 -7.017 -2.930 1.00 0.59 H new ATOM 0 HB2 PHE A 20 67.859 -6.715 -3.545 1.00 0.67 H new ATOM 0 HB3 PHE A 20 66.864 -5.273 -3.508 1.00 0.67 H new ATOM 0 HD1 PHE A 20 64.892 -5.888 -1.392 1.00 1.85 H new ATOM 0 HD2 PHE A 20 69.105 -6.709 -1.546 1.00 1.87 H new ATOM 0 HE1 PHE A 20 64.981 -5.887 1.086 1.00 2.52 H new ATOM 0 HE2 PHE A 20 69.195 -6.711 0.932 1.00 2.57 H new ATOM 0 HZ PHE A 20 67.133 -6.303 2.248 1.00 2.67 H new ATOM 325 N LYS A 21 65.970 -7.002 -6.021 1.00 0.53 N ATOM 326 CA LYS A 21 65.565 -6.569 -7.389 1.00 0.53 C ATOM 327 C LYS A 21 64.075 -6.842 -7.608 1.00 0.50 C ATOM 328 O LYS A 21 63.352 -6.016 -8.128 1.00 0.63 O ATOM 329 CB LYS A 21 66.412 -7.420 -8.337 1.00 0.61 C ATOM 330 CG LYS A 21 66.100 -7.036 -9.784 1.00 0.68 C ATOM 331 CD LYS A 21 65.650 -8.280 -10.556 1.00 1.26 C ATOM 332 CE LYS A 21 66.662 -8.588 -11.662 1.00 1.85 C ATOM 333 NZ LYS A 21 65.852 -9.156 -12.775 1.00 1.94 N ATOM 0 H LYS A 21 66.808 -7.583 -5.980 1.00 0.53 H new ATOM 0 HA LYS A 21 65.719 -5.502 -7.550 1.00 0.53 H new ATOM 0 HB2 LYS A 21 67.471 -7.269 -8.130 1.00 0.61 H new ATOM 0 HB3 LYS A 21 66.204 -8.478 -8.177 1.00 0.61 H new ATOM 0 HG2 LYS A 21 65.319 -6.276 -9.810 1.00 0.68 H new ATOM 0 HG3 LYS A 21 66.982 -6.602 -10.255 1.00 0.68 H new ATOM 0 HD2 LYS A 21 65.565 -9.130 -9.879 1.00 1.26 H new ATOM 0 HD3 LYS A 21 64.662 -8.116 -10.987 1.00 1.26 H new ATOM 0 HE2 LYS A 21 67.189 -7.688 -11.977 1.00 1.85 H new ATOM 0 HE3 LYS A 21 67.417 -9.297 -11.321 1.00 1.85 H new ATOM 0 HZ1 LYS A 21 66.476 -9.393 -13.573 1.00 1.94 H new ATOM 0 HZ2 LYS A 21 65.367 -10.016 -12.448 1.00 1.94 H new ATOM 0 HZ3 LYS A 21 65.147 -8.457 -13.083 1.00 1.94 H new ATOM 347 N ALA A 22 63.610 -7.996 -7.214 1.00 0.51 N ATOM 348 CA ALA A 22 62.168 -8.323 -7.399 1.00 0.60 C ATOM 349 C ALA A 22 61.298 -7.339 -6.612 1.00 0.51 C ATOM 350 O ALA A 22 60.244 -6.933 -7.059 1.00 0.50 O ATOM 351 CB ALA A 22 62.009 -9.739 -6.844 1.00 0.76 C ATOM 0 H ALA A 22 64.167 -8.727 -6.772 1.00 0.51 H new ATOM 0 HA ALA A 22 61.860 -8.256 -8.442 1.00 0.60 H new ATOM 0 HB1 ALA A 22 60.970 -10.054 -6.944 1.00 0.76 H new ATOM 0 HB2 ALA A 22 62.651 -10.422 -7.400 1.00 0.76 H new ATOM 0 HB3 ALA A 22 62.292 -9.751 -5.792 1.00 0.76 H new ATOM 357 N ALA A 23 61.729 -6.954 -5.442 1.00 0.51 N ATOM 358 CA ALA A 23 60.924 -5.999 -4.627 1.00 0.47 C ATOM 359 C ALA A 23 61.267 -4.557 -5.008 1.00 0.43 C ATOM 360 O ALA A 23 60.401 -3.718 -5.143 1.00 0.46 O ATOM 361 CB ALA A 23 61.321 -6.281 -3.177 1.00 0.58 C ATOM 0 H ALA A 23 62.604 -7.259 -5.015 1.00 0.51 H new ATOM 0 HA ALA A 23 59.853 -6.122 -4.787 1.00 0.47 H new ATOM 0 HB1 ALA A 23 60.769 -5.616 -2.513 1.00 0.58 H new ATOM 0 HB2 ALA A 23 61.086 -7.316 -2.930 1.00 0.58 H new ATOM 0 HB3 ALA A 23 62.391 -6.112 -3.053 1.00 0.58 H new ATOM 367 N PHE A 24 62.524 -4.260 -5.181 1.00 0.54 N ATOM 368 CA PHE A 24 62.913 -2.870 -5.552 1.00 0.56 C ATOM 369 C PHE A 24 62.032 -2.362 -6.695 1.00 0.56 C ATOM 370 O PHE A 24 61.440 -1.305 -6.614 1.00 0.60 O ATOM 371 CB PHE A 24 64.368 -2.975 -6.003 1.00 0.66 C ATOM 372 CG PHE A 24 64.902 -1.594 -6.293 1.00 0.60 C ATOM 373 CD1 PHE A 24 65.451 -0.827 -5.260 1.00 1.45 C ATOM 374 CD2 PHE A 24 64.846 -1.083 -7.593 1.00 1.24 C ATOM 375 CE1 PHE A 24 65.945 0.456 -5.528 1.00 1.61 C ATOM 376 CE2 PHE A 24 65.339 0.199 -7.863 1.00 1.24 C ATOM 377 CZ PHE A 24 65.888 0.969 -6.829 1.00 0.94 C ATOM 0 H PHE A 24 63.298 -4.917 -5.082 1.00 0.54 H new ATOM 0 HA PHE A 24 62.792 -2.172 -4.724 1.00 0.56 H new ATOM 0 HB2 PHE A 24 64.967 -3.454 -5.228 1.00 0.66 H new ATOM 0 HB3 PHE A 24 64.440 -3.600 -6.893 1.00 0.66 H new ATOM 0 HD1 PHE A 24 65.494 -1.224 -4.256 1.00 1.45 H new ATOM 0 HD2 PHE A 24 64.422 -1.677 -8.389 1.00 1.24 H new ATOM 0 HE1 PHE A 24 66.370 1.049 -4.731 1.00 1.61 H new ATOM 0 HE2 PHE A 24 65.296 0.594 -8.867 1.00 1.24 H new ATOM 0 HZ PHE A 24 66.267 1.959 -7.036 1.00 0.94 H new ATOM 387 N ASP A 25 61.943 -3.110 -7.762 1.00 0.58 N ATOM 388 CA ASP A 25 61.105 -2.674 -8.918 1.00 0.64 C ATOM 389 C ASP A 25 59.670 -2.385 -8.467 1.00 0.66 C ATOM 390 O ASP A 25 58.914 -1.735 -9.161 1.00 0.76 O ATOM 391 CB ASP A 25 61.133 -3.854 -9.890 1.00 0.68 C ATOM 392 CG ASP A 25 62.520 -3.958 -10.526 1.00 1.05 C ATOM 393 OD1 ASP A 25 62.831 -3.125 -11.362 1.00 1.78 O ATOM 394 OD2 ASP A 25 63.248 -4.869 -10.167 1.00 1.58 O ATOM 0 H ASP A 25 62.415 -4.006 -7.884 1.00 0.58 H new ATOM 0 HA ASP A 25 61.479 -1.757 -9.372 1.00 0.64 H new ATOM 0 HB2 ASP A 25 60.892 -4.778 -9.364 1.00 0.68 H new ATOM 0 HB3 ASP A 25 60.376 -3.720 -10.663 1.00 0.68 H new ATOM 399 N ILE A 26 59.285 -2.861 -7.314 1.00 0.61 N ATOM 400 CA ILE A 26 57.895 -2.607 -6.833 1.00 0.67 C ATOM 401 C ILE A 26 57.661 -1.104 -6.661 1.00 0.73 C ATOM 402 O ILE A 26 56.538 -0.642 -6.628 1.00 0.99 O ATOM 403 CB ILE A 26 57.798 -3.319 -5.483 1.00 0.70 C ATOM 404 CG1 ILE A 26 58.088 -4.812 -5.672 1.00 0.66 C ATOM 405 CG2 ILE A 26 56.391 -3.137 -4.908 1.00 0.83 C ATOM 406 CD1 ILE A 26 56.986 -5.446 -6.523 1.00 0.84 C ATOM 0 H ILE A 26 59.869 -3.413 -6.686 1.00 0.61 H new ATOM 0 HA ILE A 26 57.146 -2.969 -7.538 1.00 0.67 H new ATOM 0 HB ILE A 26 58.527 -2.893 -4.794 1.00 0.70 H new ATOM 0 HG12 ILE A 26 59.056 -4.946 -6.154 1.00 0.66 H new ATOM 0 HG13 ILE A 26 58.143 -5.307 -4.703 1.00 0.66 H new ATOM 0 HG21 ILE A 26 56.323 -3.645 -3.946 1.00 0.83 H new ATOM 0 HG22 ILE A 26 56.188 -2.075 -4.773 1.00 0.83 H new ATOM 0 HG23 ILE A 26 55.659 -3.562 -5.595 1.00 0.83 H new ATOM 0 HD11 ILE A 26 57.194 -6.508 -6.656 1.00 0.84 H new ATOM 0 HD12 ILE A 26 56.025 -5.325 -6.023 1.00 0.84 H new ATOM 0 HD13 ILE A 26 56.952 -4.958 -7.497 1.00 0.84 H new ATOM 418 N PHE A 27 58.711 -0.337 -6.548 1.00 0.57 N ATOM 419 CA PHE A 27 58.539 1.133 -6.373 1.00 0.63 C ATOM 420 C PHE A 27 59.663 1.897 -7.083 1.00 0.59 C ATOM 421 O PHE A 27 60.422 2.617 -6.465 1.00 0.67 O ATOM 422 CB PHE A 27 58.602 1.359 -4.863 1.00 0.70 C ATOM 423 CG PHE A 27 57.298 0.924 -4.237 1.00 0.67 C ATOM 424 CD1 PHE A 27 56.137 1.679 -4.443 1.00 1.44 C ATOM 425 CD2 PHE A 27 57.250 -0.233 -3.452 1.00 1.17 C ATOM 426 CE1 PHE A 27 54.928 1.276 -3.864 1.00 1.65 C ATOM 427 CE2 PHE A 27 56.040 -0.637 -2.872 1.00 1.20 C ATOM 428 CZ PHE A 27 54.880 0.118 -3.079 1.00 1.09 C ATOM 0 H PHE A 27 59.677 -0.663 -6.569 1.00 0.57 H new ATOM 0 HA PHE A 27 57.603 1.491 -6.802 1.00 0.63 H new ATOM 0 HB2 PHE A 27 59.430 0.795 -4.434 1.00 0.70 H new ATOM 0 HB3 PHE A 27 58.788 2.411 -4.649 1.00 0.70 H new ATOM 0 HD1 PHE A 27 56.174 2.572 -5.049 1.00 1.44 H new ATOM 0 HD2 PHE A 27 58.146 -0.815 -3.293 1.00 1.17 H new ATOM 0 HE1 PHE A 27 54.032 1.858 -4.023 1.00 1.65 H new ATOM 0 HE2 PHE A 27 56.003 -1.530 -2.266 1.00 1.20 H new ATOM 0 HZ PHE A 27 53.947 -0.193 -2.633 1.00 1.09 H new ATOM 438 N VAL A 28 59.768 1.751 -8.376 1.00 0.58 N ATOM 439 CA VAL A 28 60.835 2.476 -9.128 1.00 0.59 C ATOM 440 C VAL A 28 60.202 3.310 -10.244 1.00 0.64 C ATOM 441 O VAL A 28 60.858 3.713 -11.185 1.00 0.73 O ATOM 442 CB VAL A 28 61.729 1.381 -9.715 1.00 0.60 C ATOM 443 CG1 VAL A 28 63.033 2.001 -10.219 1.00 1.41 C ATOM 444 CG2 VAL A 28 62.043 0.348 -8.631 1.00 1.37 C ATOM 0 H VAL A 28 59.161 1.161 -8.945 1.00 0.58 H new ATOM 0 HA VAL A 28 61.401 3.158 -8.494 1.00 0.59 H new ATOM 0 HB VAL A 28 61.214 0.896 -10.544 1.00 0.60 H new ATOM 0 HG11 VAL A 28 63.669 1.221 -10.637 1.00 1.41 H new ATOM 0 HG12 VAL A 28 62.811 2.739 -10.989 1.00 1.41 H new ATOM 0 HG13 VAL A 28 63.550 2.485 -9.390 1.00 1.41 H new ATOM 0 HG21 VAL A 28 62.680 -0.433 -9.046 1.00 1.37 H new ATOM 0 HG22 VAL A 28 62.559 0.835 -7.803 1.00 1.37 H new ATOM 0 HG23 VAL A 28 61.114 -0.094 -8.270 1.00 1.37 H new ATOM 454 N LEU A 29 58.926 3.566 -10.144 1.00 0.75 N ATOM 455 CA LEU A 29 58.234 4.369 -11.192 1.00 0.91 C ATOM 456 C LEU A 29 58.868 5.757 -11.309 1.00 1.10 C ATOM 457 O LEU A 29 58.605 6.641 -10.518 1.00 1.54 O ATOM 458 CB LEU A 29 56.788 4.480 -10.706 1.00 1.17 C ATOM 459 CG LEU A 29 56.775 4.956 -9.253 1.00 1.49 C ATOM 460 CD1 LEU A 29 55.750 6.079 -9.092 1.00 2.09 C ATOM 461 CD2 LEU A 29 56.398 3.788 -8.338 1.00 1.73 C ATOM 0 H LEU A 29 58.330 3.252 -9.378 1.00 0.75 H new ATOM 0 HA LEU A 29 58.304 3.909 -12.178 1.00 0.91 H new ATOM 0 HB2 LEU A 29 56.234 5.178 -11.334 1.00 1.17 H new ATOM 0 HB3 LEU A 29 56.290 3.514 -10.788 1.00 1.17 H new ATOM 0 HG LEU A 29 57.764 5.326 -8.984 1.00 1.49 H new ATOM 0 HD11 LEU A 29 55.741 6.418 -8.056 1.00 2.09 H new ATOM 0 HD12 LEU A 29 56.017 6.911 -9.744 1.00 2.09 H new ATOM 0 HD13 LEU A 29 54.760 5.710 -9.361 1.00 2.09 H new ATOM 0 HD21 LEU A 29 56.388 4.126 -7.302 1.00 1.73 H new ATOM 0 HD22 LEU A 29 55.409 3.419 -8.608 1.00 1.73 H new ATOM 0 HD23 LEU A 29 57.128 2.987 -8.451 1.00 1.73 H new ATOM 473 N GLY A 30 59.700 5.956 -12.294 1.00 1.47 N ATOM 474 CA GLY A 30 60.348 7.287 -12.467 1.00 1.89 C ATOM 475 C GLY A 30 61.697 7.298 -11.746 1.00 1.94 C ATOM 476 O GLY A 30 62.419 6.320 -11.745 1.00 2.46 O ATOM 0 H GLY A 30 59.959 5.254 -12.987 1.00 1.47 H new ATOM 0 HA2 GLY A 30 60.489 7.499 -13.527 1.00 1.89 H new ATOM 0 HA3 GLY A 30 59.704 8.071 -12.068 1.00 1.89 H new ATOM 480 N ALA A 31 62.044 8.397 -11.134 1.00 1.89 N ATOM 481 CA ALA A 31 63.347 8.470 -10.415 1.00 2.14 C ATOM 482 C ALA A 31 64.494 8.121 -11.367 1.00 2.28 C ATOM 483 O ALA A 31 65.121 7.087 -11.249 1.00 2.46 O ATOM 484 CB ALA A 31 63.240 7.431 -9.299 1.00 1.97 C ATOM 0 H ALA A 31 61.482 9.247 -11.101 1.00 1.89 H new ATOM 0 HA ALA A 31 63.551 9.467 -10.025 1.00 2.14 H new ATOM 0 HB1 ALA A 31 64.164 7.422 -8.720 1.00 1.97 H new ATOM 0 HB2 ALA A 31 62.405 7.684 -8.646 1.00 1.97 H new ATOM 0 HB3 ALA A 31 63.075 6.445 -9.734 1.00 1.97 H new ATOM 490 N GLU A 32 64.774 8.977 -12.313 1.00 2.73 N ATOM 491 CA GLU A 32 65.880 8.695 -13.275 1.00 2.98 C ATOM 492 C GLU A 32 65.514 7.505 -14.165 1.00 2.33 C ATOM 493 O GLU A 32 65.270 7.653 -15.346 1.00 2.34 O ATOM 494 CB GLU A 32 67.092 8.364 -12.404 1.00 3.71 C ATOM 495 CG GLU A 32 68.308 9.148 -12.901 1.00 4.48 C ATOM 496 CD GLU A 32 68.524 8.867 -14.389 1.00 5.14 C ATOM 497 OE1 GLU A 32 68.026 7.857 -14.859 1.00 5.38 O ATOM 498 OE2 GLU A 32 69.184 9.665 -15.033 1.00 5.71 O ATOM 0 H GLU A 32 64.285 9.860 -12.462 1.00 2.73 H new ATOM 0 HA GLU A 32 66.076 9.538 -13.937 1.00 2.98 H new ATOM 0 HB2 GLU A 32 66.885 8.615 -11.364 1.00 3.71 H new ATOM 0 HB3 GLU A 32 67.297 7.294 -12.439 1.00 3.71 H new ATOM 0 HG2 GLU A 32 68.156 10.215 -12.740 1.00 4.48 H new ATOM 0 HG3 GLU A 32 69.194 8.863 -12.334 1.00 4.48 H new ATOM 505 N ASP A 33 65.472 6.324 -13.609 1.00 2.13 N ATOM 506 CA ASP A 33 65.120 5.128 -14.427 1.00 2.25 C ATOM 507 C ASP A 33 65.007 3.888 -13.536 1.00 1.67 C ATOM 508 O ASP A 33 64.112 3.081 -13.690 1.00 2.00 O ATOM 509 CB ASP A 33 66.274 4.973 -15.419 1.00 3.20 C ATOM 510 CG ASP A 33 65.734 4.444 -16.749 1.00 3.87 C ATOM 511 OD1 ASP A 33 65.110 3.397 -16.739 1.00 4.49 O ATOM 512 OD2 ASP A 33 65.956 5.097 -17.757 1.00 4.16 O ATOM 0 H ASP A 33 65.666 6.136 -12.625 1.00 2.13 H new ATOM 0 HA ASP A 33 64.161 5.242 -14.931 1.00 2.25 H new ATOM 0 HB2 ASP A 33 66.769 5.932 -15.571 1.00 3.20 H new ATOM 0 HB3 ASP A 33 67.022 4.288 -15.019 1.00 3.20 H new ATOM 517 N GLY A 34 65.909 3.728 -12.606 1.00 1.10 N ATOM 518 CA GLY A 34 65.851 2.538 -11.709 1.00 1.18 C ATOM 519 C GLY A 34 66.009 2.982 -10.255 1.00 0.92 C ATOM 520 O GLY A 34 66.774 2.412 -9.501 1.00 1.03 O ATOM 0 H GLY A 34 66.683 4.369 -12.429 1.00 1.10 H new ATOM 0 HA2 GLY A 34 64.902 2.018 -11.840 1.00 1.18 H new ATOM 0 HA3 GLY A 34 66.640 1.833 -11.972 1.00 1.18 H new ATOM 524 N CYS A 35 65.292 3.995 -9.853 1.00 0.78 N ATOM 525 CA CYS A 35 65.399 4.473 -8.445 1.00 0.68 C ATOM 526 C CYS A 35 64.004 4.602 -7.827 1.00 0.69 C ATOM 527 O CYS A 35 63.022 4.766 -8.523 1.00 0.89 O ATOM 528 CB CYS A 35 66.075 5.842 -8.541 1.00 0.78 C ATOM 529 SG CYS A 35 67.539 5.722 -9.597 1.00 1.27 S ATOM 0 H CYS A 35 64.636 4.513 -10.438 1.00 0.78 H new ATOM 0 HA CYS A 35 65.964 3.786 -7.815 1.00 0.68 H new ATOM 0 HB2 CYS A 35 65.379 6.575 -8.949 1.00 0.78 H new ATOM 0 HB3 CYS A 35 66.358 6.190 -7.547 1.00 0.78 H new ATOM 0 HG CYS A 35 68.111 6.886 -9.679 1.00 1.27 H new ATOM 535 N ILE A 36 63.907 4.526 -6.528 1.00 0.57 N ATOM 536 CA ILE A 36 62.571 4.641 -5.876 1.00 0.57 C ATOM 537 C ILE A 36 62.472 5.954 -5.094 1.00 0.50 C ATOM 538 O ILE A 36 63.436 6.679 -4.956 1.00 0.60 O ATOM 539 CB ILE A 36 62.487 3.445 -4.928 1.00 0.63 C ATOM 540 CG1 ILE A 36 63.457 3.651 -3.762 1.00 0.60 C ATOM 541 CG2 ILE A 36 62.864 2.168 -5.683 1.00 0.72 C ATOM 542 CD1 ILE A 36 63.242 2.552 -2.720 1.00 0.75 C ATOM 0 H ILE A 36 64.692 4.390 -5.891 1.00 0.57 H new ATOM 0 HA ILE A 36 61.758 4.643 -6.602 1.00 0.57 H new ATOM 0 HB ILE A 36 61.470 3.355 -4.546 1.00 0.63 H new ATOM 0 HG12 ILE A 36 64.485 3.629 -4.122 1.00 0.60 H new ATOM 0 HG13 ILE A 36 63.298 4.631 -3.311 1.00 0.60 H new ATOM 0 HG21 ILE A 36 62.804 1.315 -5.007 1.00 0.72 H new ATOM 0 HG22 ILE A 36 62.176 2.021 -6.515 1.00 0.72 H new ATOM 0 HG23 ILE A 36 63.881 2.258 -6.065 1.00 0.72 H new ATOM 0 HD11 ILE A 36 63.932 2.698 -1.889 1.00 0.75 H new ATOM 0 HD12 ILE A 36 62.217 2.595 -2.352 1.00 0.75 H new ATOM 0 HD13 ILE A 36 63.423 1.578 -3.175 1.00 0.75 H new ATOM 554 N SER A 37 61.311 6.262 -4.584 1.00 0.54 N ATOM 555 CA SER A 37 61.149 7.528 -3.813 1.00 0.50 C ATOM 556 C SER A 37 61.431 7.280 -2.328 1.00 0.48 C ATOM 557 O SER A 37 60.971 6.315 -1.750 1.00 0.60 O ATOM 558 CB SER A 37 59.689 7.933 -4.025 1.00 0.55 C ATOM 559 OG SER A 37 59.097 8.245 -2.770 1.00 1.02 O ATOM 0 H SER A 37 60.469 5.693 -4.667 1.00 0.54 H new ATOM 0 HA SER A 37 61.839 8.306 -4.140 1.00 0.50 H new ATOM 0 HB2 SER A 37 59.632 8.795 -4.690 1.00 0.55 H new ATOM 0 HB3 SER A 37 59.142 7.122 -4.506 1.00 0.55 H new ATOM 0 HG SER A 37 58.162 8.506 -2.905 1.00 1.02 H new ATOM 565 N THR A 38 62.184 8.146 -1.706 1.00 0.48 N ATOM 566 CA THR A 38 62.495 7.961 -0.259 1.00 0.53 C ATOM 567 C THR A 38 61.210 7.679 0.525 1.00 0.53 C ATOM 568 O THR A 38 61.241 7.116 1.601 1.00 0.59 O ATOM 569 CB THR A 38 63.115 9.287 0.185 1.00 0.64 C ATOM 570 OG1 THR A 38 62.241 10.355 -0.159 1.00 0.62 O ATOM 571 CG2 THR A 38 64.461 9.483 -0.515 1.00 0.85 C ATOM 0 H THR A 38 62.597 8.973 -2.137 1.00 0.48 H new ATOM 0 HA THR A 38 63.165 7.119 -0.084 1.00 0.53 H new ATOM 0 HB THR A 38 63.268 9.274 1.264 1.00 0.64 H new ATOM 0 HG1 THR A 38 62.636 11.205 0.126 1.00 0.62 H new ATOM 0 HG21 THR A 38 64.902 10.428 -0.198 1.00 0.85 H new ATOM 0 HG22 THR A 38 65.131 8.664 -0.252 1.00 0.85 H new ATOM 0 HG23 THR A 38 64.311 9.497 -1.595 1.00 0.85 H new ATOM 579 N LYS A 39 60.084 8.066 -0.007 1.00 0.60 N ATOM 580 CA LYS A 39 58.798 7.820 0.708 1.00 0.73 C ATOM 581 C LYS A 39 58.308 6.395 0.440 1.00 0.66 C ATOM 582 O LYS A 39 57.448 5.884 1.130 1.00 0.87 O ATOM 583 CB LYS A 39 57.821 8.843 0.127 1.00 0.90 C ATOM 584 CG LYS A 39 56.954 9.411 1.250 1.00 1.78 C ATOM 585 CD LYS A 39 55.970 10.431 0.673 1.00 2.12 C ATOM 586 CE LYS A 39 56.603 11.825 0.705 1.00 2.70 C ATOM 587 NZ LYS A 39 55.570 12.729 0.126 1.00 2.96 N ATOM 0 H LYS A 39 59.998 8.542 -0.905 1.00 0.60 H new ATOM 0 HA LYS A 39 58.899 7.922 1.789 1.00 0.73 H new ATOM 0 HB2 LYS A 39 58.369 9.646 -0.366 1.00 0.90 H new ATOM 0 HB3 LYS A 39 57.193 8.373 -0.630 1.00 0.90 H new ATOM 0 HG2 LYS A 39 56.411 8.607 1.746 1.00 1.78 H new ATOM 0 HG3 LYS A 39 57.583 9.884 2.005 1.00 1.78 H new ATOM 0 HD2 LYS A 39 55.709 10.162 -0.350 1.00 2.12 H new ATOM 0 HD3 LYS A 39 55.045 10.427 1.250 1.00 2.12 H new ATOM 0 HE2 LYS A 39 56.860 12.119 1.723 1.00 2.70 H new ATOM 0 HE3 LYS A 39 57.524 11.854 0.123 1.00 2.70 H new ATOM 0 HZ1 LYS A 39 55.930 13.705 0.114 1.00 2.96 H new ATOM 0 HZ2 LYS A 39 55.351 12.429 -0.845 1.00 2.96 H new ATOM 0 HZ3 LYS A 39 54.707 12.686 0.705 1.00 2.96 H new ATOM 601 N GLU A 40 58.846 5.749 -0.558 1.00 0.52 N ATOM 602 CA GLU A 40 58.410 4.357 -0.869 1.00 0.56 C ATOM 603 C GLU A 40 59.240 3.349 -0.067 1.00 0.52 C ATOM 604 O GLU A 40 58.752 2.312 0.335 1.00 0.59 O ATOM 605 CB GLU A 40 58.665 4.187 -2.366 1.00 0.71 C ATOM 606 CG GLU A 40 57.922 5.279 -3.141 1.00 1.06 C ATOM 607 CD GLU A 40 56.427 5.197 -2.832 1.00 1.41 C ATOM 608 OE1 GLU A 40 55.998 4.166 -2.343 1.00 2.23 O ATOM 609 OE2 GLU A 40 55.735 6.169 -3.092 1.00 1.60 O ATOM 0 H GLU A 40 59.569 6.125 -1.172 1.00 0.52 H new ATOM 0 HA GLU A 40 57.365 4.186 -0.610 1.00 0.56 H new ATOM 0 HB2 GLU A 40 59.734 4.244 -2.572 1.00 0.71 H new ATOM 0 HB3 GLU A 40 58.330 3.203 -2.693 1.00 0.71 H new ATOM 0 HG2 GLU A 40 58.307 6.261 -2.866 1.00 1.06 H new ATOM 0 HG3 GLU A 40 58.090 5.158 -4.211 1.00 1.06 H new ATOM 616 N LEU A 41 60.490 3.646 0.165 1.00 0.51 N ATOM 617 CA LEU A 41 61.352 2.705 0.940 1.00 0.54 C ATOM 618 C LEU A 41 60.577 2.126 2.127 1.00 0.56 C ATOM 619 O LEU A 41 60.724 0.971 2.472 1.00 0.70 O ATOM 620 CB LEU A 41 62.526 3.554 1.429 1.00 0.62 C ATOM 621 CG LEU A 41 63.810 2.724 1.391 1.00 0.64 C ATOM 622 CD1 LEU A 41 64.947 3.509 2.047 1.00 1.18 C ATOM 623 CD2 LEU A 41 63.592 1.414 2.152 1.00 1.40 C ATOM 0 H LEU A 41 60.953 4.499 -0.148 1.00 0.51 H new ATOM 0 HA LEU A 41 61.683 1.859 0.337 1.00 0.54 H new ATOM 0 HB2 LEU A 41 62.634 4.439 0.802 1.00 0.62 H new ATOM 0 HB3 LEU A 41 62.337 3.904 2.444 1.00 0.62 H new ATOM 0 HG LEU A 41 64.070 2.506 0.355 1.00 0.64 H new ATOM 0 HD11 LEU A 41 65.861 2.916 2.019 1.00 1.18 H new ATOM 0 HD12 LEU A 41 65.103 4.443 1.507 1.00 1.18 H new ATOM 0 HD13 LEU A 41 64.688 3.728 3.083 1.00 1.18 H new ATOM 0 HD21 LEU A 41 64.506 0.821 2.126 1.00 1.40 H new ATOM 0 HD22 LEU A 41 63.332 1.634 3.187 1.00 1.40 H new ATOM 0 HD23 LEU A 41 62.782 0.853 1.686 1.00 1.40 H new ATOM 635 N GLY A 42 59.755 2.921 2.755 1.00 0.57 N ATOM 636 CA GLY A 42 58.973 2.417 3.918 1.00 0.60 C ATOM 637 C GLY A 42 58.300 1.093 3.551 1.00 0.55 C ATOM 638 O GLY A 42 58.597 0.057 4.113 1.00 0.57 O ATOM 0 H GLY A 42 59.591 3.898 2.513 1.00 0.57 H new ATOM 0 HA2 GLY A 42 59.629 2.277 4.777 1.00 0.60 H new ATOM 0 HA3 GLY A 42 58.221 3.150 4.208 1.00 0.60 H new ATOM 642 N LYS A 43 57.392 1.119 2.614 1.00 0.57 N ATOM 643 CA LYS A 43 56.695 -0.138 2.214 1.00 0.58 C ATOM 644 C LYS A 43 57.709 -1.184 1.739 1.00 0.56 C ATOM 645 O LYS A 43 57.497 -2.372 1.872 1.00 0.60 O ATOM 646 CB LYS A 43 55.771 0.271 1.067 1.00 0.65 C ATOM 647 CG LYS A 43 54.328 -0.103 1.415 1.00 0.99 C ATOM 648 CD LYS A 43 53.420 1.107 1.191 1.00 1.28 C ATOM 649 CE LYS A 43 52.350 0.756 0.154 1.00 1.53 C ATOM 650 NZ LYS A 43 51.071 0.721 0.918 1.00 1.86 N ATOM 0 H LYS A 43 57.102 1.956 2.108 1.00 0.57 H new ATOM 0 HA LYS A 43 56.146 -0.585 3.043 1.00 0.58 H new ATOM 0 HB2 LYS A 43 55.847 1.344 0.890 1.00 0.65 H new ATOM 0 HB3 LYS A 43 56.075 -0.227 0.146 1.00 0.65 H new ATOM 0 HG2 LYS A 43 53.998 -0.938 0.797 1.00 0.99 H new ATOM 0 HG3 LYS A 43 54.266 -0.431 2.453 1.00 0.99 H new ATOM 0 HD2 LYS A 43 52.950 1.401 2.129 1.00 1.28 H new ATOM 0 HD3 LYS A 43 54.008 1.958 0.849 1.00 1.28 H new ATOM 0 HE2 LYS A 43 52.314 1.499 -0.643 1.00 1.53 H new ATOM 0 HE3 LYS A 43 52.556 -0.206 -0.316 1.00 1.53 H new ATOM 0 HZ1 LYS A 43 50.288 0.486 0.274 1.00 1.86 H new ATOM 0 HZ2 LYS A 43 51.133 0.000 1.665 1.00 1.86 H new ATOM 0 HZ3 LYS A 43 50.898 1.652 1.348 1.00 1.86 H new ATOM 664 N VAL A 44 58.807 -0.752 1.182 1.00 0.54 N ATOM 665 CA VAL A 44 59.828 -1.724 0.697 1.00 0.56 C ATOM 666 C VAL A 44 60.598 -2.321 1.879 1.00 0.59 C ATOM 667 O VAL A 44 61.042 -3.451 1.836 1.00 0.57 O ATOM 668 CB VAL A 44 60.759 -0.903 -0.197 1.00 0.59 C ATOM 669 CG1 VAL A 44 62.075 -1.655 -0.401 1.00 1.36 C ATOM 670 CG2 VAL A 44 60.090 -0.676 -1.555 1.00 1.36 C ATOM 0 H VAL A 44 59.041 0.231 1.042 1.00 0.54 H new ATOM 0 HA VAL A 44 59.381 -2.561 0.160 1.00 0.56 H new ATOM 0 HB VAL A 44 60.961 0.057 0.279 1.00 0.59 H new ATOM 0 HG11 VAL A 44 62.735 -1.067 -1.038 1.00 1.36 H new ATOM 0 HG12 VAL A 44 62.554 -1.819 0.564 1.00 1.36 H new ATOM 0 HG13 VAL A 44 61.875 -2.616 -0.875 1.00 1.36 H new ATOM 0 HG21 VAL A 44 60.752 -0.091 -2.193 1.00 1.36 H new ATOM 0 HG22 VAL A 44 59.888 -1.638 -2.026 1.00 1.36 H new ATOM 0 HG23 VAL A 44 59.153 -0.137 -1.414 1.00 1.36 H new ATOM 680 N MET A 45 60.762 -1.570 2.934 1.00 0.74 N ATOM 681 CA MET A 45 61.505 -2.096 4.115 1.00 0.84 C ATOM 682 C MET A 45 60.664 -3.146 4.847 1.00 0.86 C ATOM 683 O MET A 45 61.149 -4.197 5.215 1.00 0.89 O ATOM 684 CB MET A 45 61.739 -0.877 5.009 1.00 0.96 C ATOM 685 CG MET A 45 63.156 -0.347 4.787 1.00 1.12 C ATOM 686 SD MET A 45 64.340 -1.406 5.656 1.00 1.48 S ATOM 687 CE MET A 45 65.846 -0.631 5.019 1.00 0.73 C ATOM 0 H MET A 45 60.414 -0.616 3.029 1.00 0.74 H new ATOM 0 HA MET A 45 62.439 -2.581 3.833 1.00 0.84 H new ATOM 0 HB2 MET A 45 61.009 -0.100 4.782 1.00 0.96 H new ATOM 0 HB3 MET A 45 61.600 -1.148 6.056 1.00 0.96 H new ATOM 0 HG2 MET A 45 63.385 -0.326 3.722 1.00 1.12 H new ATOM 0 HG3 MET A 45 63.234 0.678 5.150 1.00 1.12 H new ATOM 0 HE1 MET A 45 66.718 -1.101 5.474 1.00 0.73 H new ATOM 0 HE2 MET A 45 65.890 -0.756 3.937 1.00 0.73 H new ATOM 0 HE3 MET A 45 65.839 0.432 5.261 1.00 0.73 H new ATOM 697 N ARG A 46 59.407 -2.869 5.061 1.00 0.94 N ATOM 698 CA ARG A 46 58.538 -3.852 5.769 1.00 1.04 C ATOM 699 C ARG A 46 58.062 -4.935 4.798 1.00 1.00 C ATOM 700 O ARG A 46 57.347 -5.845 5.170 1.00 1.04 O ATOM 701 CB ARG A 46 57.353 -3.034 6.283 1.00 1.21 C ATOM 702 CG ARG A 46 56.623 -2.391 5.102 1.00 1.04 C ATOM 703 CD ARG A 46 55.136 -2.747 5.164 1.00 1.77 C ATOM 704 NE ARG A 46 54.868 -3.492 3.902 1.00 2.29 N ATOM 705 CZ ARG A 46 53.673 -3.480 3.379 1.00 2.76 C ATOM 706 NH1 ARG A 46 52.661 -3.958 4.051 1.00 3.45 N ATOM 707 NH2 ARG A 46 53.489 -2.990 2.184 1.00 3.10 N ATOM 0 H ARG A 46 58.944 -2.006 4.777 1.00 0.94 H new ATOM 0 HA ARG A 46 59.064 -4.361 6.577 1.00 1.04 H new ATOM 0 HB2 ARG A 46 56.670 -3.675 6.840 1.00 1.21 H new ATOM 0 HB3 ARG A 46 57.701 -2.264 6.972 1.00 1.21 H new ATOM 0 HG2 ARG A 46 56.750 -1.309 5.128 1.00 1.04 H new ATOM 0 HG3 ARG A 46 57.052 -2.739 4.163 1.00 1.04 H new ATOM 0 HD2 ARG A 46 54.912 -3.358 6.039 1.00 1.77 H new ATOM 0 HD3 ARG A 46 54.518 -1.852 5.233 1.00 1.77 H new ATOM 0 HE ARG A 46 55.619 -4.011 3.447 1.00 2.29 H new ATOM 0 HH11 ARG A 46 52.805 -4.341 4.985 1.00 3.45 H new ATOM 0 HH12 ARG A 46 51.727 -3.948 3.642 1.00 3.45 H new ATOM 0 HH21 ARG A 46 54.279 -2.616 1.659 1.00 3.10 H new ATOM 0 HH22 ARG A 46 52.555 -2.981 1.775 1.00 3.10 H new ATOM 721 N MET A 47 58.453 -4.846 3.556 1.00 0.98 N ATOM 722 CA MET A 47 58.022 -5.872 2.563 1.00 1.04 C ATOM 723 C MET A 47 58.785 -7.181 2.787 1.00 0.99 C ATOM 724 O MET A 47 58.252 -8.258 2.616 1.00 1.07 O ATOM 725 CB MET A 47 58.368 -5.275 1.199 1.00 1.19 C ATOM 726 CG MET A 47 57.127 -4.607 0.604 1.00 1.37 C ATOM 727 SD MET A 47 56.155 -5.836 -0.301 1.00 1.89 S ATOM 728 CE MET A 47 56.724 -5.397 -1.961 1.00 1.30 C ATOM 0 H MET A 47 59.052 -4.108 3.186 1.00 0.98 H new ATOM 0 HA MET A 47 56.961 -6.106 2.647 1.00 1.04 H new ATOM 0 HB2 MET A 47 59.172 -4.546 1.303 1.00 1.19 H new ATOM 0 HB3 MET A 47 58.730 -6.056 0.530 1.00 1.19 H new ATOM 0 HG2 MET A 47 56.525 -4.163 1.397 1.00 1.37 H new ATOM 0 HG3 MET A 47 57.422 -3.797 -0.064 1.00 1.37 H new ATOM 0 HE1 MET A 47 55.893 -5.473 -2.662 1.00 1.30 H new ATOM 0 HE2 MET A 47 57.103 -4.375 -1.957 1.00 1.30 H new ATOM 0 HE3 MET A 47 57.519 -6.078 -2.265 1.00 1.30 H new ATOM 738 N LEU A 48 60.030 -7.094 3.169 1.00 0.93 N ATOM 739 CA LEU A 48 60.824 -8.335 3.405 1.00 0.98 C ATOM 740 C LEU A 48 60.832 -8.680 4.896 1.00 1.32 C ATOM 741 O LEU A 48 61.088 -9.804 5.282 1.00 1.80 O ATOM 742 CB LEU A 48 62.236 -8.000 2.922 1.00 1.21 C ATOM 743 CG LEU A 48 62.498 -8.703 1.588 1.00 1.28 C ATOM 744 CD1 LEU A 48 61.995 -7.828 0.440 1.00 2.11 C ATOM 745 CD2 LEU A 48 64.001 -8.943 1.426 1.00 1.86 C ATOM 0 H LEU A 48 60.531 -6.220 3.328 1.00 0.93 H new ATOM 0 HA LEU A 48 60.410 -9.197 2.882 1.00 0.98 H new ATOM 0 HB2 LEU A 48 62.346 -6.922 2.805 1.00 1.21 H new ATOM 0 HB3 LEU A 48 62.970 -8.317 3.663 1.00 1.21 H new ATOM 0 HG LEU A 48 61.972 -9.658 1.572 1.00 1.28 H new ATOM 0 HD11 LEU A 48 62.182 -8.330 -0.509 1.00 2.11 H new ATOM 0 HD12 LEU A 48 60.925 -7.657 0.555 1.00 2.11 H new ATOM 0 HD13 LEU A 48 62.519 -6.872 0.454 1.00 2.11 H new ATOM 0 HD21 LEU A 48 64.189 -9.444 0.476 1.00 1.86 H new ATOM 0 HD22 LEU A 48 64.526 -7.988 1.443 1.00 1.86 H new ATOM 0 HD23 LEU A 48 64.360 -9.569 2.243 1.00 1.86 H new ATOM 757 N GLY A 49 60.553 -7.722 5.737 1.00 1.36 N ATOM 758 CA GLY A 49 60.543 -7.996 7.202 1.00 1.95 C ATOM 759 C GLY A 49 61.005 -6.751 7.961 1.00 1.43 C ATOM 760 O GLY A 49 60.303 -6.229 8.803 1.00 1.92 O ATOM 0 H GLY A 49 60.332 -6.762 5.473 1.00 1.36 H new ATOM 0 HA2 GLY A 49 59.540 -8.278 7.522 1.00 1.95 H new ATOM 0 HA3 GLY A 49 61.198 -8.837 7.429 1.00 1.95 H new ATOM 764 N GLN A 50 62.183 -6.270 7.669 1.00 1.21 N ATOM 765 CA GLN A 50 62.690 -5.058 8.375 1.00 1.01 C ATOM 766 C GLN A 50 61.583 -4.003 8.480 1.00 1.02 C ATOM 767 O GLN A 50 61.038 -3.559 7.489 1.00 1.23 O ATOM 768 CB GLN A 50 63.838 -4.547 7.506 1.00 1.43 C ATOM 769 CG GLN A 50 65.075 -5.419 7.728 1.00 1.58 C ATOM 770 CD GLN A 50 65.916 -4.833 8.865 1.00 2.45 C ATOM 771 OE1 GLN A 50 65.688 -5.132 10.021 1.00 3.08 O ATOM 772 NE2 GLN A 50 66.883 -4.004 8.584 1.00 3.14 N ATOM 0 H GLN A 50 62.816 -6.663 6.973 1.00 1.21 H new ATOM 0 HA GLN A 50 63.015 -5.277 9.392 1.00 1.01 H new ATOM 0 HB2 GLN A 50 63.549 -4.568 6.455 1.00 1.43 H new ATOM 0 HB3 GLN A 50 64.062 -3.510 7.755 1.00 1.43 H new ATOM 0 HG2 GLN A 50 64.775 -6.438 7.971 1.00 1.58 H new ATOM 0 HG3 GLN A 50 65.666 -5.470 6.813 1.00 1.58 H new ATOM 0 HE21 GLN A 50 67.074 -3.753 7.614 1.00 3.14 H new ATOM 0 HE22 GLN A 50 67.448 -3.606 9.334 1.00 3.14 H new ATOM 781 N ASN A 51 61.248 -3.599 9.676 1.00 0.98 N ATOM 782 CA ASN A 51 60.179 -2.574 9.847 1.00 1.08 C ATOM 783 C ASN A 51 60.721 -1.372 10.626 1.00 0.93 C ATOM 784 O ASN A 51 60.276 -1.088 11.720 1.00 1.15 O ATOM 785 CB ASN A 51 59.079 -3.278 10.642 1.00 1.52 C ATOM 786 CG ASN A 51 59.599 -3.622 12.039 1.00 1.82 C ATOM 787 OD1 ASN A 51 60.448 -4.479 12.188 1.00 2.25 O ATOM 788 ND2 ASN A 51 59.125 -2.986 13.074 1.00 2.47 N ATOM 0 H ASN A 51 61.669 -3.935 10.542 1.00 0.98 H new ATOM 0 HA ASN A 51 59.812 -2.195 8.893 1.00 1.08 H new ATOM 0 HB2 ASN A 51 58.202 -2.635 10.717 1.00 1.52 H new ATOM 0 HB3 ASN A 51 58.766 -4.185 10.125 1.00 1.52 H new ATOM 0 HD21 ASN A 51 59.467 -3.208 14.009 1.00 2.47 H new ATOM 0 HD22 ASN A 51 58.413 -2.267 12.948 1.00 2.47 H new ATOM 795 N PRO A 52 61.675 -0.709 10.030 1.00 0.72 N ATOM 796 CA PRO A 52 62.297 0.475 10.671 1.00 0.80 C ATOM 797 C PRO A 52 61.347 1.676 10.623 1.00 0.80 C ATOM 798 O PRO A 52 60.371 1.681 9.899 1.00 0.80 O ATOM 799 CB PRO A 52 63.539 0.729 9.822 1.00 0.85 C ATOM 800 CG PRO A 52 63.226 0.133 8.486 1.00 0.79 C ATOM 801 CD PRO A 52 62.256 -0.998 8.715 1.00 0.71 C ATOM 0 HA PRO A 52 62.530 0.318 11.724 1.00 0.80 H new ATOM 0 HB2 PRO A 52 63.748 1.795 9.739 1.00 0.85 H new ATOM 0 HB3 PRO A 52 64.421 0.265 10.264 1.00 0.85 H new ATOM 0 HG2 PRO A 52 62.793 0.882 7.823 1.00 0.79 H new ATOM 0 HG3 PRO A 52 64.134 -0.231 8.006 1.00 0.79 H new ATOM 0 HD2 PRO A 52 61.491 -1.030 7.939 1.00 0.71 H new ATOM 0 HD3 PRO A 52 62.761 -1.964 8.706 1.00 0.71 H new ATOM 809 N THR A 53 61.627 2.695 11.391 1.00 0.87 N ATOM 810 CA THR A 53 60.742 3.896 11.395 1.00 0.92 C ATOM 811 C THR A 53 61.162 4.870 10.289 1.00 0.82 C ATOM 812 O THR A 53 62.312 4.907 9.897 1.00 0.76 O ATOM 813 CB THR A 53 60.945 4.529 12.772 1.00 1.08 C ATOM 814 OG1 THR A 53 60.090 5.655 12.906 1.00 1.26 O ATOM 815 CG2 THR A 53 62.402 4.971 12.921 1.00 1.54 C ATOM 0 H THR A 53 62.431 2.748 12.016 1.00 0.87 H new ATOM 0 HA THR A 53 59.698 3.641 11.211 1.00 0.92 H new ATOM 0 HB THR A 53 60.707 3.800 13.546 1.00 1.08 H new ATOM 0 HG1 THR A 53 60.219 6.060 13.789 1.00 1.26 H new ATOM 0 HG21 THR A 53 62.547 5.422 13.903 1.00 1.54 H new ATOM 0 HG22 THR A 53 63.057 4.106 12.819 1.00 1.54 H new ATOM 0 HG23 THR A 53 62.642 5.700 12.147 1.00 1.54 H new ATOM 823 N PRO A 54 60.207 5.630 9.826 1.00 0.82 N ATOM 824 CA PRO A 54 60.472 6.622 8.753 1.00 0.75 C ATOM 825 C PRO A 54 61.276 7.804 9.301 1.00 0.73 C ATOM 826 O PRO A 54 61.969 8.487 8.573 1.00 0.69 O ATOM 827 CB PRO A 54 59.076 7.065 8.323 1.00 0.83 C ATOM 828 CG PRO A 54 58.204 6.807 9.511 1.00 0.94 C ATOM 829 CD PRO A 54 58.802 5.638 10.251 1.00 0.93 C ATOM 0 HA PRO A 54 61.058 6.215 7.929 1.00 0.75 H new ATOM 0 HB2 PRO A 54 59.064 8.119 8.047 1.00 0.83 H new ATOM 0 HB3 PRO A 54 58.734 6.504 7.453 1.00 0.83 H new ATOM 0 HG2 PRO A 54 58.157 7.687 10.153 1.00 0.94 H new ATOM 0 HG3 PRO A 54 57.183 6.585 9.199 1.00 0.94 H new ATOM 0 HD2 PRO A 54 58.712 5.761 11.330 1.00 0.93 H new ATOM 0 HD3 PRO A 54 58.302 4.704 9.994 1.00 0.93 H new ATOM 837 N GLU A 55 61.190 8.054 10.579 1.00 0.85 N ATOM 838 CA GLU A 55 61.948 9.194 11.170 1.00 0.87 C ATOM 839 C GLU A 55 63.455 8.958 11.028 1.00 0.84 C ATOM 840 O GLU A 55 64.227 9.887 10.891 1.00 0.82 O ATOM 841 CB GLU A 55 61.547 9.216 12.645 1.00 1.02 C ATOM 842 CG GLU A 55 60.369 10.174 12.838 1.00 1.48 C ATOM 843 CD GLU A 55 59.423 9.613 13.901 1.00 2.02 C ATOM 844 OE1 GLU A 55 58.720 8.663 13.597 1.00 2.57 O ATOM 845 OE2 GLU A 55 59.417 10.142 15.000 1.00 2.53 O ATOM 0 H GLU A 55 60.627 7.518 11.240 1.00 0.85 H new ATOM 0 HA GLU A 55 61.726 10.138 10.673 1.00 0.87 H new ATOM 0 HB2 GLU A 55 61.272 8.214 12.973 1.00 1.02 H new ATOM 0 HB3 GLU A 55 62.391 9.532 13.258 1.00 1.02 H new ATOM 0 HG2 GLU A 55 60.731 11.156 13.141 1.00 1.48 H new ATOM 0 HG3 GLU A 55 59.837 10.307 11.896 1.00 1.48 H new ATOM 852 N GLU A 56 63.879 7.725 11.063 1.00 0.88 N ATOM 853 CA GLU A 56 65.337 7.435 10.931 1.00 0.91 C ATOM 854 C GLU A 56 65.709 7.239 9.459 1.00 0.80 C ATOM 855 O GLU A 56 66.798 7.573 9.034 1.00 0.81 O ATOM 856 CB GLU A 56 65.555 6.141 11.715 1.00 1.00 C ATOM 857 CG GLU A 56 66.521 6.402 12.872 1.00 1.44 C ATOM 858 CD GLU A 56 67.441 5.194 13.054 1.00 1.39 C ATOM 859 OE1 GLU A 56 67.777 4.575 12.058 1.00 2.00 O ATOM 860 OE2 GLU A 56 67.793 4.907 14.186 1.00 1.79 O ATOM 0 H GLU A 56 63.281 6.906 11.177 1.00 0.88 H new ATOM 0 HA GLU A 56 65.955 8.250 11.307 1.00 0.91 H new ATOM 0 HB2 GLU A 56 64.604 5.771 12.098 1.00 1.00 H new ATOM 0 HB3 GLU A 56 65.957 5.369 11.059 1.00 1.00 H new ATOM 0 HG2 GLU A 56 67.112 7.295 12.671 1.00 1.44 H new ATOM 0 HG3 GLU A 56 65.963 6.589 13.790 1.00 1.44 H new ATOM 867 N LEU A 57 64.815 6.698 8.678 1.00 0.75 N ATOM 868 CA LEU A 57 65.120 6.479 7.235 1.00 0.70 C ATOM 869 C LEU A 57 65.289 7.823 6.519 1.00 0.67 C ATOM 870 O LEU A 57 66.194 8.005 5.729 1.00 0.71 O ATOM 871 CB LEU A 57 63.909 5.726 6.684 1.00 0.69 C ATOM 872 CG LEU A 57 63.933 4.283 7.191 1.00 1.00 C ATOM 873 CD1 LEU A 57 62.521 3.699 7.134 1.00 1.51 C ATOM 874 CD2 LEU A 57 64.864 3.450 6.307 1.00 1.41 C ATOM 0 H LEU A 57 63.887 6.398 8.976 1.00 0.75 H new ATOM 0 HA LEU A 57 66.046 5.924 7.089 1.00 0.70 H new ATOM 0 HB2 LEU A 57 62.988 6.218 6.997 1.00 0.69 H new ATOM 0 HB3 LEU A 57 63.923 5.740 5.594 1.00 0.69 H new ATOM 0 HG LEU A 57 64.293 4.264 8.220 1.00 1.00 H new ATOM 0 HD11 LEU A 57 62.538 2.671 7.495 1.00 1.51 H new ATOM 0 HD12 LEU A 57 61.856 4.293 7.761 1.00 1.51 H new ATOM 0 HD13 LEU A 57 62.161 3.716 6.105 1.00 1.51 H new ATOM 0 HD21 LEU A 57 64.883 2.421 6.666 1.00 1.41 H new ATOM 0 HD22 LEU A 57 64.503 3.469 5.279 1.00 1.41 H new ATOM 0 HD23 LEU A 57 65.871 3.866 6.345 1.00 1.41 H new ATOM 886 N GLN A 58 64.425 8.764 6.788 1.00 0.68 N ATOM 887 CA GLN A 58 64.540 10.093 6.120 1.00 0.72 C ATOM 888 C GLN A 58 65.888 10.737 6.454 1.00 0.71 C ATOM 889 O GLN A 58 66.643 11.108 5.576 1.00 0.79 O ATOM 890 CB GLN A 58 63.390 10.923 6.692 1.00 0.79 C ATOM 891 CG GLN A 58 62.804 11.809 5.591 1.00 1.09 C ATOM 892 CD GLN A 58 61.764 11.017 4.797 1.00 1.67 C ATOM 893 OE1 GLN A 58 60.683 10.752 5.283 1.00 2.37 O ATOM 894 NE2 GLN A 58 62.046 10.625 3.584 1.00 2.20 N ATOM 0 H GLN A 58 63.646 8.671 7.440 1.00 0.68 H new ATOM 0 HA GLN A 58 64.486 10.017 5.034 1.00 0.72 H new ATOM 0 HB2 GLN A 58 62.619 10.266 7.094 1.00 0.79 H new ATOM 0 HB3 GLN A 58 63.747 11.539 7.518 1.00 0.79 H new ATOM 0 HG2 GLN A 58 62.345 12.695 6.029 1.00 1.09 H new ATOM 0 HG3 GLN A 58 63.597 12.155 4.928 1.00 1.09 H new ATOM 0 HE21 GLN A 58 62.953 10.847 3.174 1.00 2.20 H new ATOM 0 HE22 GLN A 58 61.359 10.097 3.046 1.00 2.20 H new ATOM 903 N GLU A 59 66.198 10.871 7.714 1.00 0.70 N ATOM 904 CA GLU A 59 67.500 11.490 8.100 1.00 0.72 C ATOM 905 C GLU A 59 68.641 10.849 7.305 1.00 0.73 C ATOM 906 O GLU A 59 69.416 11.525 6.658 1.00 0.75 O ATOM 907 CB GLU A 59 67.652 11.196 9.593 1.00 0.75 C ATOM 908 CG GLU A 59 68.135 12.454 10.316 1.00 1.37 C ATOM 909 CD GLU A 59 66.942 13.369 10.598 1.00 1.66 C ATOM 910 OE1 GLU A 59 66.027 12.925 11.271 1.00 2.02 O ATOM 911 OE2 GLU A 59 66.965 14.499 10.138 1.00 2.42 O ATOM 0 H GLU A 59 65.608 10.579 8.493 1.00 0.70 H new ATOM 0 HA GLU A 59 67.529 12.560 7.893 1.00 0.72 H new ATOM 0 HB2 GLU A 59 66.699 10.869 10.009 1.00 0.75 H new ATOM 0 HB3 GLU A 59 68.362 10.382 9.744 1.00 0.75 H new ATOM 0 HG2 GLU A 59 68.628 12.183 11.250 1.00 1.37 H new ATOM 0 HG3 GLU A 59 68.872 12.977 9.706 1.00 1.37 H new ATOM 918 N MET A 60 68.748 9.549 7.350 1.00 0.79 N ATOM 919 CA MET A 60 69.837 8.864 6.596 1.00 0.84 C ATOM 920 C MET A 60 69.880 9.373 5.153 1.00 0.82 C ATOM 921 O MET A 60 70.909 9.796 4.664 1.00 0.96 O ATOM 922 CB MET A 60 69.469 7.381 6.631 1.00 0.93 C ATOM 923 CG MET A 60 70.245 6.686 7.751 1.00 1.27 C ATOM 924 SD MET A 60 70.113 4.892 7.555 1.00 1.65 S ATOM 925 CE MET A 60 69.055 4.583 8.990 1.00 0.97 C ATOM 0 H MET A 60 68.129 8.932 7.876 1.00 0.79 H new ATOM 0 HA MET A 60 70.820 9.050 7.028 1.00 0.84 H new ATOM 0 HB2 MET A 60 68.397 7.266 6.792 1.00 0.93 H new ATOM 0 HB3 MET A 60 69.699 6.916 5.672 1.00 0.93 H new ATOM 0 HG2 MET A 60 71.292 6.989 7.725 1.00 1.27 H new ATOM 0 HG3 MET A 60 69.850 6.986 8.722 1.00 1.27 H new ATOM 0 HE1 MET A 60 68.843 3.516 9.063 1.00 0.97 H new ATOM 0 HE2 MET A 60 69.564 4.915 9.895 1.00 0.97 H new ATOM 0 HE3 MET A 60 68.120 5.132 8.878 1.00 0.97 H new ATOM 935 N ILE A 61 68.770 9.337 4.469 1.00 0.76 N ATOM 936 CA ILE A 61 68.744 9.819 3.059 1.00 0.78 C ATOM 937 C ILE A 61 69.356 11.221 2.972 1.00 0.77 C ATOM 938 O ILE A 61 70.189 11.493 2.131 1.00 0.82 O ATOM 939 CB ILE A 61 67.263 9.847 2.678 1.00 0.81 C ATOM 940 CG1 ILE A 61 66.794 8.425 2.360 1.00 0.90 C ATOM 941 CG2 ILE A 61 67.062 10.734 1.447 1.00 0.89 C ATOM 942 CD1 ILE A 61 65.461 8.158 3.060 1.00 0.98 C ATOM 0 H ILE A 61 67.878 8.994 4.826 1.00 0.76 H new ATOM 0 HA ILE A 61 69.321 9.181 2.389 1.00 0.78 H new ATOM 0 HB ILE A 61 66.684 10.248 3.510 1.00 0.81 H new ATOM 0 HG12 ILE A 61 66.683 8.300 1.283 1.00 0.90 H new ATOM 0 HG13 ILE A 61 67.541 7.702 2.689 1.00 0.90 H new ATOM 0 HG21 ILE A 61 66.006 10.751 1.179 1.00 0.89 H new ATOM 0 HG22 ILE A 61 67.396 11.747 1.670 1.00 0.89 H new ATOM 0 HG23 ILE A 61 67.641 10.336 0.614 1.00 0.89 H new ATOM 0 HD11 ILE A 61 65.127 7.145 2.833 1.00 0.98 H new ATOM 0 HD12 ILE A 61 65.588 8.266 4.137 1.00 0.98 H new ATOM 0 HD13 ILE A 61 64.716 8.872 2.709 1.00 0.98 H new ATOM 954 N ASP A 62 68.950 12.111 3.836 1.00 0.82 N ATOM 955 CA ASP A 62 69.511 13.492 3.800 1.00 0.90 C ATOM 956 C ASP A 62 71.040 13.433 3.741 1.00 0.85 C ATOM 957 O ASP A 62 71.676 14.220 3.069 1.00 0.91 O ATOM 958 CB ASP A 62 69.049 14.143 5.103 1.00 1.03 C ATOM 959 CG ASP A 62 68.384 15.486 4.795 1.00 1.58 C ATOM 960 OD1 ASP A 62 67.415 15.487 4.052 1.00 2.06 O ATOM 961 OD2 ASP A 62 68.854 16.489 5.305 1.00 2.24 O ATOM 0 H ASP A 62 68.256 11.942 4.564 1.00 0.82 H new ATOM 0 HA ASP A 62 69.178 14.053 2.927 1.00 0.90 H new ATOM 0 HB2 ASP A 62 68.348 13.488 5.620 1.00 1.03 H new ATOM 0 HB3 ASP A 62 69.899 14.290 5.770 1.00 1.03 H new ATOM 966 N GLU A 63 71.633 12.502 4.437 1.00 0.84 N ATOM 967 CA GLU A 63 73.119 12.388 4.418 1.00 0.91 C ATOM 968 C GLU A 63 73.565 11.550 3.219 1.00 1.01 C ATOM 969 O GLU A 63 74.682 11.660 2.751 1.00 1.32 O ATOM 970 CB GLU A 63 73.481 11.684 5.727 1.00 0.99 C ATOM 971 CG GLU A 63 72.763 12.368 6.892 1.00 1.35 C ATOM 972 CD GLU A 63 73.018 11.582 8.180 1.00 1.55 C ATOM 973 OE1 GLU A 63 73.862 10.701 8.154 1.00 2.00 O ATOM 974 OE2 GLU A 63 72.365 11.874 9.167 1.00 2.14 O ATOM 0 H GLU A 63 71.153 11.815 5.018 1.00 0.84 H new ATOM 0 HA GLU A 63 73.607 13.359 4.330 1.00 0.91 H new ATOM 0 HB2 GLU A 63 73.196 10.633 5.677 1.00 0.99 H new ATOM 0 HB3 GLU A 63 74.559 11.715 5.882 1.00 0.99 H new ATOM 0 HG2 GLU A 63 73.119 13.392 7.002 1.00 1.35 H new ATOM 0 HG3 GLU A 63 71.693 12.422 6.692 1.00 1.35 H new ATOM 981 N VAL A 64 72.700 10.711 2.716 1.00 0.92 N ATOM 982 CA VAL A 64 73.073 9.865 1.546 1.00 1.07 C ATOM 983 C VAL A 64 72.871 10.644 0.244 1.00 1.13 C ATOM 984 O VAL A 64 73.690 10.594 -0.654 1.00 1.54 O ATOM 985 CB VAL A 64 72.125 8.667 1.608 1.00 1.23 C ATOM 986 CG1 VAL A 64 72.221 7.871 0.306 1.00 2.24 C ATOM 987 CG2 VAL A 64 72.517 7.770 2.785 1.00 1.42 C ATOM 0 H VAL A 64 71.751 10.575 3.065 1.00 0.92 H new ATOM 0 HA VAL A 64 74.119 9.559 1.573 1.00 1.07 H new ATOM 0 HB VAL A 64 71.102 9.019 1.742 1.00 1.23 H new ATOM 0 HG11 VAL A 64 71.545 7.017 0.351 1.00 2.24 H new ATOM 0 HG12 VAL A 64 71.943 8.510 -0.532 1.00 2.24 H new ATOM 0 HG13 VAL A 64 73.243 7.518 0.170 1.00 2.24 H new ATOM 0 HG21 VAL A 64 71.842 6.915 2.831 1.00 1.42 H new ATOM 0 HG22 VAL A 64 73.540 7.418 2.650 1.00 1.42 H new ATOM 0 HG23 VAL A 64 72.448 8.337 3.713 1.00 1.42 H new ATOM 997 N ASP A 65 71.787 11.363 0.132 1.00 1.00 N ATOM 998 CA ASP A 65 71.538 12.144 -1.114 1.00 1.14 C ATOM 999 C ASP A 65 71.949 13.605 -0.913 1.00 1.45 C ATOM 1000 O ASP A 65 71.119 14.489 -0.833 1.00 1.74 O ATOM 1001 CB ASP A 65 70.031 12.038 -1.353 1.00 1.21 C ATOM 1002 CG ASP A 65 69.743 10.864 -2.291 1.00 2.09 C ATOM 1003 OD1 ASP A 65 70.668 10.122 -2.579 1.00 2.83 O ATOM 1004 OD2 ASP A 65 68.604 10.726 -2.703 1.00 2.63 O ATOM 0 H ASP A 65 71.064 11.443 0.847 1.00 1.00 H new ATOM 0 HA ASP A 65 72.112 11.767 -1.960 1.00 1.14 H new ATOM 0 HB2 ASP A 65 69.511 11.896 -0.406 1.00 1.21 H new ATOM 0 HB3 ASP A 65 69.655 12.964 -1.787 1.00 1.21 H new ATOM 1043 N SER A 69 68.292 14.366 -3.895 1.00 1.42 N ATOM 1044 CA SER A 69 67.584 13.750 -5.055 1.00 1.79 C ATOM 1045 C SER A 69 66.229 13.196 -4.609 1.00 1.42 C ATOM 1046 O SER A 69 65.316 13.051 -5.399 1.00 1.97 O ATOM 1047 CB SER A 69 68.498 12.619 -5.522 1.00 2.79 C ATOM 1048 OG SER A 69 69.360 12.243 -4.458 1.00 3.72 O ATOM 0 HA SER A 69 67.389 14.469 -5.851 1.00 1.79 H new ATOM 0 HB2 SER A 69 67.903 11.764 -5.843 1.00 2.79 H new ATOM 0 HB3 SER A 69 69.083 12.941 -6.383 1.00 2.79 H new ATOM 0 HG SER A 69 69.627 13.041 -3.956 1.00 3.72 H new ATOM 1054 N GLY A 70 66.089 12.886 -3.349 1.00 1.01 N ATOM 1055 CA GLY A 70 64.794 12.342 -2.854 1.00 1.07 C ATOM 1056 C GLY A 70 64.506 11.004 -3.536 1.00 0.84 C ATOM 1057 O GLY A 70 63.372 10.579 -3.637 1.00 0.87 O ATOM 0 H GLY A 70 66.816 12.986 -2.641 1.00 1.01 H new ATOM 0 HA2 GLY A 70 64.833 12.210 -1.773 1.00 1.07 H new ATOM 0 HA3 GLY A 70 63.989 13.047 -3.060 1.00 1.07 H new ATOM 1061 N THR A 71 65.523 10.335 -4.005 1.00 0.70 N ATOM 1062 CA THR A 71 65.306 9.024 -4.679 1.00 0.55 C ATOM 1063 C THR A 71 66.559 8.153 -4.561 1.00 0.54 C ATOM 1064 O THR A 71 67.654 8.576 -4.878 1.00 0.72 O ATOM 1065 CB THR A 71 65.032 9.373 -6.144 1.00 0.60 C ATOM 1066 OG1 THR A 71 65.954 10.364 -6.573 1.00 0.83 O ATOM 1067 CG2 THR A 71 63.605 9.903 -6.286 1.00 0.81 C ATOM 0 H THR A 71 66.495 10.640 -3.951 1.00 0.70 H new ATOM 0 HA THR A 71 64.486 8.461 -4.233 1.00 0.55 H new ATOM 0 HB THR A 71 65.147 8.480 -6.759 1.00 0.60 H new ATOM 0 HG1 THR A 71 65.638 11.248 -6.293 1.00 0.83 H new ATOM 0 HG21 THR A 71 63.411 10.151 -7.330 1.00 0.81 H new ATOM 0 HG22 THR A 71 62.899 9.140 -5.957 1.00 0.81 H new ATOM 0 HG23 THR A 71 63.486 10.796 -5.673 1.00 0.81 H new ATOM 1075 N VAL A 72 66.408 6.939 -4.108 1.00 0.52 N ATOM 1076 CA VAL A 72 67.594 6.041 -3.973 1.00 0.65 C ATOM 1077 C VAL A 72 67.559 4.939 -5.029 1.00 0.56 C ATOM 1078 O VAL A 72 66.513 4.555 -5.514 1.00 0.57 O ATOM 1079 CB VAL A 72 67.504 5.422 -2.573 1.00 0.92 C ATOM 1080 CG1 VAL A 72 68.090 6.390 -1.552 1.00 1.52 C ATOM 1081 CG2 VAL A 72 66.045 5.120 -2.215 1.00 1.23 C ATOM 0 H VAL A 72 65.518 6.529 -3.826 1.00 0.52 H new ATOM 0 HA VAL A 72 68.522 6.596 -4.112 1.00 0.65 H new ATOM 0 HB VAL A 72 68.068 4.489 -2.562 1.00 0.92 H new ATOM 0 HG11 VAL A 72 68.027 5.951 -0.556 1.00 1.52 H new ATOM 0 HG12 VAL A 72 69.134 6.588 -1.796 1.00 1.52 H new ATOM 0 HG13 VAL A 72 67.529 7.324 -1.573 1.00 1.52 H new ATOM 0 HG21 VAL A 72 65.998 4.681 -1.218 1.00 1.23 H new ATOM 0 HG22 VAL A 72 65.467 6.044 -2.232 1.00 1.23 H new ATOM 0 HG23 VAL A 72 65.630 4.420 -2.940 1.00 1.23 H new ATOM 1091 N ASP A 73 68.702 4.417 -5.377 1.00 0.64 N ATOM 1092 CA ASP A 73 68.749 3.326 -6.388 1.00 0.70 C ATOM 1093 C ASP A 73 69.327 2.065 -5.744 1.00 0.70 C ATOM 1094 O ASP A 73 69.633 2.046 -4.569 1.00 0.71 O ATOM 1095 CB ASP A 73 69.674 3.841 -7.491 1.00 0.85 C ATOM 1096 CG ASP A 73 71.027 4.221 -6.887 1.00 1.25 C ATOM 1097 OD1 ASP A 73 71.313 3.768 -5.792 1.00 1.91 O ATOM 1098 OD2 ASP A 73 71.753 4.960 -7.530 1.00 1.72 O ATOM 0 H ASP A 73 69.608 4.700 -5.003 1.00 0.64 H new ATOM 0 HA ASP A 73 67.764 3.072 -6.780 1.00 0.70 H new ATOM 0 HB2 ASP A 73 69.807 3.075 -8.255 1.00 0.85 H new ATOM 0 HB3 ASP A 73 69.227 4.706 -7.981 1.00 0.85 H new ATOM 1103 N PHE A 74 69.477 1.012 -6.494 1.00 0.81 N ATOM 1104 CA PHE A 74 70.033 -0.238 -5.906 1.00 0.87 C ATOM 1105 C PHE A 74 71.417 0.031 -5.309 1.00 0.76 C ATOM 1106 O PHE A 74 71.919 -0.737 -4.512 1.00 0.74 O ATOM 1107 CB PHE A 74 70.130 -1.218 -7.074 1.00 1.04 C ATOM 1108 CG PHE A 74 69.650 -2.580 -6.631 1.00 1.34 C ATOM 1109 CD1 PHE A 74 69.946 -3.042 -5.345 1.00 2.16 C ATOM 1110 CD2 PHE A 74 68.907 -3.378 -7.509 1.00 2.11 C ATOM 1111 CE1 PHE A 74 69.501 -4.305 -4.935 1.00 3.14 C ATOM 1112 CE2 PHE A 74 68.462 -4.642 -7.100 1.00 3.02 C ATOM 1113 CZ PHE A 74 68.760 -5.104 -5.813 1.00 3.42 C ATOM 0 H PHE A 74 69.240 0.961 -7.485 1.00 0.81 H new ATOM 0 HA PHE A 74 69.411 -0.629 -5.101 1.00 0.87 H new ATOM 0 HB2 PHE A 74 69.528 -0.863 -7.911 1.00 1.04 H new ATOM 0 HB3 PHE A 74 71.160 -1.280 -7.426 1.00 1.04 H new ATOM 0 HD1 PHE A 74 70.518 -2.425 -4.668 1.00 2.16 H new ATOM 0 HD2 PHE A 74 68.677 -3.019 -8.501 1.00 2.11 H new ATOM 0 HE1 PHE A 74 69.730 -4.662 -3.942 1.00 3.14 H new ATOM 0 HE2 PHE A 74 67.890 -5.259 -7.777 1.00 3.02 H new ATOM 0 HZ PHE A 74 68.418 -6.078 -5.497 1.00 3.42 H new ATOM 1123 N ASP A 75 72.036 1.116 -5.684 1.00 0.79 N ATOM 1124 CA ASP A 75 73.385 1.431 -5.132 1.00 0.78 C ATOM 1125 C ASP A 75 73.246 2.163 -3.796 1.00 0.71 C ATOM 1126 O ASP A 75 74.026 1.968 -2.885 1.00 0.67 O ATOM 1127 CB ASP A 75 74.041 2.337 -6.175 1.00 0.96 C ATOM 1128 CG ASP A 75 75.534 2.468 -5.870 1.00 1.50 C ATOM 1129 OD1 ASP A 75 75.867 2.682 -4.716 1.00 1.99 O ATOM 1130 OD2 ASP A 75 76.320 2.350 -6.795 1.00 2.18 O ATOM 0 H ASP A 75 71.668 1.797 -6.348 1.00 0.79 H new ATOM 0 HA ASP A 75 73.976 0.534 -4.946 1.00 0.78 H new ATOM 0 HB2 ASP A 75 73.898 1.923 -7.173 1.00 0.96 H new ATOM 0 HB3 ASP A 75 73.570 3.320 -6.167 1.00 0.96 H new ATOM 1135 N GLU A 76 72.256 3.005 -3.672 1.00 0.74 N ATOM 1136 CA GLU A 76 72.065 3.750 -2.395 1.00 0.72 C ATOM 1137 C GLU A 76 71.197 2.937 -1.431 1.00 0.61 C ATOM 1138 O GLU A 76 71.561 2.710 -0.295 1.00 0.60 O ATOM 1139 CB GLU A 76 71.356 5.043 -2.796 1.00 0.82 C ATOM 1140 CG GLU A 76 72.156 5.745 -3.894 1.00 0.96 C ATOM 1141 CD GLU A 76 73.055 6.813 -3.268 1.00 1.36 C ATOM 1142 OE1 GLU A 76 73.998 6.443 -2.590 1.00 2.14 O ATOM 1143 OE2 GLU A 76 72.783 7.984 -3.478 1.00 2.01 O ATOM 0 H GLU A 76 71.571 3.209 -4.400 1.00 0.74 H new ATOM 0 HA GLU A 76 73.008 3.943 -1.884 1.00 0.72 H new ATOM 0 HB2 GLU A 76 70.349 4.823 -3.150 1.00 0.82 H new ATOM 0 HB3 GLU A 76 71.254 5.698 -1.931 1.00 0.82 H new ATOM 0 HG2 GLU A 76 72.760 5.019 -4.438 1.00 0.96 H new ATOM 0 HG3 GLU A 76 71.479 6.202 -4.616 1.00 0.96 H new ATOM 1150 N PHE A 77 70.050 2.499 -1.873 1.00 0.60 N ATOM 1151 CA PHE A 77 69.160 1.705 -0.979 1.00 0.54 C ATOM 1152 C PHE A 77 69.956 0.603 -0.273 1.00 0.48 C ATOM 1153 O PHE A 77 69.831 0.402 0.919 1.00 0.55 O ATOM 1154 CB PHE A 77 68.110 1.094 -1.906 1.00 0.61 C ATOM 1155 CG PHE A 77 67.278 0.096 -1.137 1.00 0.67 C ATOM 1156 CD1 PHE A 77 66.683 0.468 0.074 1.00 1.52 C ATOM 1157 CD2 PHE A 77 67.105 -1.201 -1.633 1.00 1.30 C ATOM 1158 CE1 PHE A 77 65.913 -0.457 0.789 1.00 1.78 C ATOM 1159 CE2 PHE A 77 66.335 -2.128 -0.917 1.00 1.38 C ATOM 1160 CZ PHE A 77 65.739 -1.754 0.293 1.00 1.25 C ATOM 0 H PHE A 77 69.691 2.657 -2.814 1.00 0.60 H new ATOM 0 HA PHE A 77 68.710 2.319 -0.199 1.00 0.54 H new ATOM 0 HB2 PHE A 77 67.471 1.877 -2.315 1.00 0.61 H new ATOM 0 HB3 PHE A 77 68.596 0.605 -2.750 1.00 0.61 H new ATOM 0 HD1 PHE A 77 66.818 1.469 0.457 1.00 1.52 H new ATOM 0 HD2 PHE A 77 67.565 -1.488 -2.567 1.00 1.30 H new ATOM 0 HE1 PHE A 77 65.453 -0.170 1.723 1.00 1.78 H new ATOM 0 HE2 PHE A 77 66.202 -3.130 -1.298 1.00 1.38 H new ATOM 0 HZ PHE A 77 65.144 -2.467 0.844 1.00 1.25 H new ATOM 1170 N LEU A 78 70.768 -0.116 -0.998 1.00 0.46 N ATOM 1171 CA LEU A 78 71.565 -1.208 -0.364 1.00 0.49 C ATOM 1172 C LEU A 78 72.286 -0.689 0.884 1.00 0.48 C ATOM 1173 O LEU A 78 72.239 -1.296 1.935 1.00 0.54 O ATOM 1174 CB LEU A 78 72.574 -1.634 -1.431 1.00 0.56 C ATOM 1175 CG LEU A 78 72.173 -3.000 -1.993 1.00 0.78 C ATOM 1176 CD1 LEU A 78 73.268 -3.506 -2.933 1.00 1.70 C ATOM 1177 CD2 LEU A 78 71.992 -3.991 -0.842 1.00 0.70 C ATOM 0 H LEU A 78 70.915 0.004 -2.000 1.00 0.46 H new ATOM 0 HA LEU A 78 70.938 -2.039 -0.041 1.00 0.49 H new ATOM 0 HB2 LEU A 78 72.608 -0.895 -2.231 1.00 0.56 H new ATOM 0 HB3 LEU A 78 73.575 -1.685 -1.002 1.00 0.56 H new ATOM 0 HG LEU A 78 71.237 -2.906 -2.543 1.00 0.78 H new ATOM 0 HD11 LEU A 78 72.983 -4.479 -3.333 1.00 1.70 H new ATOM 0 HD12 LEU A 78 73.398 -2.800 -3.753 1.00 1.70 H new ATOM 0 HD13 LEU A 78 74.204 -3.600 -2.383 1.00 1.70 H new ATOM 0 HD21 LEU A 78 71.706 -4.964 -1.241 1.00 0.70 H new ATOM 0 HD22 LEU A 78 72.928 -4.085 -0.292 1.00 0.70 H new ATOM 0 HD23 LEU A 78 71.212 -3.631 -0.171 1.00 0.70 H new ATOM 1189 N VAL A 79 72.952 0.428 0.778 1.00 0.46 N ATOM 1190 CA VAL A 79 73.673 0.981 1.960 1.00 0.51 C ATOM 1191 C VAL A 79 72.703 1.172 3.129 1.00 0.53 C ATOM 1192 O VAL A 79 73.038 0.935 4.273 1.00 0.64 O ATOM 1193 CB VAL A 79 74.222 2.330 1.495 1.00 0.54 C ATOM 1194 CG1 VAL A 79 74.975 3.001 2.645 1.00 0.67 C ATOM 1195 CG2 VAL A 79 75.176 2.109 0.320 1.00 0.62 C ATOM 0 H VAL A 79 73.028 0.982 -0.075 1.00 0.46 H new ATOM 0 HA VAL A 79 74.464 0.317 2.308 1.00 0.51 H new ATOM 0 HB VAL A 79 73.398 2.971 1.182 1.00 0.54 H new ATOM 0 HG11 VAL A 79 75.366 3.963 2.312 1.00 0.67 H new ATOM 0 HG12 VAL A 79 74.296 3.156 3.483 1.00 0.67 H new ATOM 0 HG13 VAL A 79 75.801 2.363 2.960 1.00 0.67 H new ATOM 0 HG21 VAL A 79 75.570 3.069 -0.015 1.00 0.62 H new ATOM 0 HG22 VAL A 79 76.000 1.469 0.636 1.00 0.62 H new ATOM 0 HG23 VAL A 79 74.639 1.631 -0.500 1.00 0.62 H new ATOM 1205 N MET A 80 71.504 1.599 2.849 1.00 0.52 N ATOM 1206 CA MET A 80 70.510 1.808 3.942 1.00 0.60 C ATOM 1207 C MET A 80 70.142 0.469 4.589 1.00 0.62 C ATOM 1208 O MET A 80 69.961 0.378 5.787 1.00 0.71 O ATOM 1209 CB MET A 80 69.292 2.427 3.258 1.00 0.66 C ATOM 1210 CG MET A 80 69.260 3.931 3.533 1.00 1.11 C ATOM 1211 SD MET A 80 67.673 4.610 2.987 1.00 1.23 S ATOM 1212 CE MET A 80 68.328 5.714 1.712 1.00 0.86 C ATOM 0 H MET A 80 71.167 1.813 1.910 1.00 0.52 H new ATOM 0 HA MET A 80 70.899 2.446 4.736 1.00 0.60 H new ATOM 0 HB2 MET A 80 69.333 2.244 2.184 1.00 0.66 H new ATOM 0 HB3 MET A 80 68.379 1.960 3.626 1.00 0.66 H new ATOM 0 HG2 MET A 80 69.402 4.120 4.597 1.00 1.11 H new ATOM 0 HG3 MET A 80 70.079 4.425 3.009 1.00 1.11 H new ATOM 0 HE1 MET A 80 67.502 6.193 1.186 1.00 0.86 H new ATOM 0 HE2 MET A 80 68.953 6.477 2.177 1.00 0.86 H new ATOM 0 HE3 MET A 80 68.924 5.139 1.004 1.00 0.86 H new ATOM 1222 N MET A 81 70.027 -0.569 3.807 1.00 0.61 N ATOM 1223 CA MET A 81 69.667 -1.899 4.380 1.00 0.72 C ATOM 1224 C MET A 81 70.815 -2.434 5.240 1.00 0.79 C ATOM 1225 O MET A 81 70.611 -2.898 6.345 1.00 0.91 O ATOM 1226 CB MET A 81 69.439 -2.803 3.169 1.00 0.75 C ATOM 1227 CG MET A 81 67.936 -2.977 2.938 1.00 1.01 C ATOM 1228 SD MET A 81 67.215 -3.896 4.320 1.00 1.71 S ATOM 1229 CE MET A 81 68.344 -5.311 4.263 1.00 1.66 C ATOM 0 H MET A 81 70.166 -0.555 2.797 1.00 0.61 H new ATOM 0 HA MET A 81 68.788 -1.847 5.022 1.00 0.72 H new ATOM 0 HB2 MET A 81 69.906 -2.369 2.285 1.00 0.75 H new ATOM 0 HB3 MET A 81 69.907 -3.774 3.333 1.00 0.75 H new ATOM 0 HG2 MET A 81 67.456 -2.003 2.846 1.00 1.01 H new ATOM 0 HG3 MET A 81 67.760 -3.509 2.003 1.00 1.01 H new ATOM 0 HE1 MET A 81 67.807 -6.216 4.547 1.00 1.66 H new ATOM 0 HE2 MET A 81 68.736 -5.423 3.252 1.00 1.66 H new ATOM 0 HE3 MET A 81 69.169 -5.146 4.956 1.00 1.66 H new ATOM 1239 N VAL A 82 72.021 -2.373 4.744 1.00 0.78 N ATOM 1240 CA VAL A 82 73.180 -2.878 5.536 1.00 0.90 C ATOM 1241 C VAL A 82 73.453 -1.951 6.724 1.00 0.94 C ATOM 1242 O VAL A 82 74.148 -2.308 7.655 1.00 1.13 O ATOM 1243 CB VAL A 82 74.360 -2.860 4.565 1.00 0.98 C ATOM 1244 CG1 VAL A 82 73.962 -3.551 3.260 1.00 1.83 C ATOM 1245 CG2 VAL A 82 74.754 -1.411 4.274 1.00 1.38 C ATOM 0 H VAL A 82 72.254 -1.996 3.825 1.00 0.78 H new ATOM 0 HA VAL A 82 72.999 -3.873 5.943 1.00 0.90 H new ATOM 0 HB VAL A 82 75.204 -3.387 5.010 1.00 0.98 H new ATOM 0 HG11 VAL A 82 74.805 -3.537 2.569 1.00 1.83 H new ATOM 0 HG12 VAL A 82 73.679 -4.583 3.466 1.00 1.83 H new ATOM 0 HG13 VAL A 82 73.118 -3.026 2.813 1.00 1.83 H new ATOM 0 HG21 VAL A 82 75.596 -1.395 3.582 1.00 1.38 H new ATOM 0 HG22 VAL A 82 73.908 -0.886 3.830 1.00 1.38 H new ATOM 0 HG23 VAL A 82 75.039 -0.918 5.203 1.00 1.38 H new ATOM 1255 N ARG A 83 72.914 -0.763 6.698 1.00 0.84 N ATOM 1256 CA ARG A 83 73.147 0.186 7.824 1.00 0.93 C ATOM 1257 C ARG A 83 72.025 0.068 8.861 1.00 0.93 C ATOM 1258 O ARG A 83 72.114 0.604 9.947 1.00 1.23 O ATOM 1259 CB ARG A 83 73.140 1.572 7.180 1.00 0.95 C ATOM 1260 CG ARG A 83 73.619 2.610 8.197 1.00 1.53 C ATOM 1261 CD ARG A 83 75.149 2.636 8.218 1.00 1.50 C ATOM 1262 NE ARG A 83 75.501 3.620 9.278 1.00 1.75 N ATOM 1263 CZ ARG A 83 76.227 3.249 10.298 1.00 2.02 C ATOM 1264 NH1 ARG A 83 77.414 2.744 10.103 1.00 2.44 N ATOM 1265 NH2 ARG A 83 75.766 3.382 11.511 1.00 2.58 N ATOM 0 H ARG A 83 72.323 -0.408 5.946 1.00 0.84 H new ATOM 0 HA ARG A 83 74.082 -0.016 8.347 1.00 0.93 H new ATOM 0 HB2 ARG A 83 73.788 1.581 6.303 1.00 0.95 H new ATOM 0 HB3 ARG A 83 72.136 1.820 6.837 1.00 0.95 H new ATOM 0 HG2 ARG A 83 73.232 3.595 7.937 1.00 1.53 H new ATOM 0 HG3 ARG A 83 73.235 2.368 9.188 1.00 1.53 H new ATOM 0 HD2 ARG A 83 75.558 1.651 8.442 1.00 1.50 H new ATOM 0 HD3 ARG A 83 75.552 2.936 7.251 1.00 1.50 H new ATOM 0 HE ARG A 83 75.175 4.584 9.208 1.00 1.75 H new ATOM 0 HH11 ARG A 83 77.774 2.639 9.154 1.00 2.44 H new ATOM 0 HH12 ARG A 83 77.982 2.454 10.899 1.00 2.44 H new ATOM 0 HH21 ARG A 83 74.838 3.776 11.663 1.00 2.58 H new ATOM 0 HH22 ARG A 83 76.334 3.092 12.307 1.00 2.58 H new ATOM 1279 N CYS A 84 70.971 -0.627 8.533 1.00 0.81 N ATOM 1280 CA CYS A 84 69.847 -0.775 9.503 1.00 0.94 C ATOM 1281 C CYS A 84 70.029 -2.050 10.330 1.00 1.01 C ATOM 1282 O CYS A 84 69.840 -2.055 11.531 1.00 1.67 O ATOM 1283 CB CYS A 84 68.589 -0.871 8.639 1.00 1.20 C ATOM 1284 SG CYS A 84 67.137 -0.469 9.643 1.00 1.56 S ATOM 0 H CYS A 84 70.838 -1.098 7.638 1.00 0.81 H new ATOM 0 HA CYS A 84 69.795 0.056 10.207 1.00 0.94 H new ATOM 0 HB2 CYS A 84 68.662 -0.186 7.794 1.00 1.20 H new ATOM 0 HB3 CYS A 84 68.493 -1.876 8.227 1.00 1.20 H new ATOM 0 HG CYS A 84 67.345 -0.835 10.873 1.00 1.56 H new ATOM 1290 N MET A 85 70.394 -3.132 9.698 1.00 1.25 N ATOM 1291 CA MET A 85 70.588 -4.406 10.450 1.00 1.43 C ATOM 1292 C MET A 85 71.916 -4.375 11.210 1.00 1.78 C ATOM 1293 O MET A 85 72.492 -3.328 11.430 1.00 2.66 O ATOM 1294 CB MET A 85 70.608 -5.498 9.380 1.00 1.49 C ATOM 1295 CG MET A 85 71.688 -5.179 8.344 1.00 1.71 C ATOM 1296 SD MET A 85 72.331 -6.721 7.647 1.00 1.93 S ATOM 1297 CE MET A 85 71.144 -6.867 6.288 1.00 1.59 C ATOM 0 H MET A 85 70.566 -3.190 8.694 1.00 1.25 H new ATOM 0 HA MET A 85 69.804 -4.573 11.189 1.00 1.43 H new ATOM 0 HB2 MET A 85 70.804 -6.467 9.838 1.00 1.49 H new ATOM 0 HB3 MET A 85 69.634 -5.565 8.896 1.00 1.49 H new ATOM 0 HG2 MET A 85 71.274 -4.554 7.552 1.00 1.71 H new ATOM 0 HG3 MET A 85 72.496 -4.613 8.808 1.00 1.71 H new ATOM 0 HE1 MET A 85 71.358 -7.768 5.713 1.00 1.59 H new ATOM 0 HE2 MET A 85 70.133 -6.926 6.692 1.00 1.59 H new ATOM 0 HE3 MET A 85 71.225 -5.995 5.639 1.00 1.59 H new