USER MOD reduce.3.24.130724 H: found=0, std=0, add=606, rem=0, adj=13 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 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 84 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 13 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 16 GLN : amide:sc= 0 K(o=0,f=-2.2) 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= -0.0498 X(o=-0.05,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 145:sc= -0.047 (180deg=-0.691) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 180:sc= -3.07 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0416 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 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 159:sc= 0 (180deg=-0.758) USER MOD Single : A 50 GLN : amide:sc= -0.0368 K(o=-0.037,f=-1.1) USER MOD Single : A 51 ASN : amide:sc= -0.997 K(o=-1,f=-3.1!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.121 USER MOD Single : A 58 GLN : amide:sc= -0.0338 K(o=-0.034,f=-1.9!) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 23:sc= 0.282 USER MOD Single : A 80 MET CE :methyl -144:sc= -5.7! (180deg=-7.98!) USER MOD Single : A 81 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 85 MET CE :methyl 140:sc= -0.212 (180deg=-3.39!) USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 82.899 2.296 4.137 1.00 0.90 N ATOM 45 CA ILE A 4 82.661 0.856 4.442 1.00 0.89 C ATOM 46 C ILE A 4 81.455 0.350 3.650 1.00 0.82 C ATOM 47 O ILE A 4 81.309 -0.831 3.402 1.00 0.85 O ATOM 48 CB ILE A 4 82.375 0.802 5.944 1.00 0.85 C ATOM 49 CG1 ILE A 4 80.995 1.406 6.220 1.00 1.02 C ATOM 50 CG2 ILE A 4 83.438 1.602 6.697 1.00 0.75 C ATOM 51 CD1 ILE A 4 80.759 1.470 7.729 1.00 1.74 C ATOM 0 HA ILE A 4 83.512 0.231 4.172 1.00 0.89 H new ATOM 0 HB ILE A 4 82.395 -0.235 6.280 1.00 0.85 H new ATOM 0 HG12 ILE A 4 80.931 2.405 5.788 1.00 1.02 H new ATOM 0 HG13 ILE A 4 80.221 0.803 5.745 1.00 1.02 H new ATOM 0 HG21 ILE A 4 83.233 1.563 7.767 1.00 0.75 H new ATOM 0 HG22 ILE A 4 84.422 1.176 6.500 1.00 0.75 H new ATOM 0 HG23 ILE A 4 83.418 2.639 6.362 1.00 0.75 H new ATOM 0 HD11 ILE A 4 79.777 1.900 7.926 1.00 1.74 H new ATOM 0 HD12 ILE A 4 80.806 0.465 8.148 1.00 1.74 H new ATOM 0 HD13 ILE A 4 81.526 2.091 8.191 1.00 1.74 H new ATOM 63 N TYR A 5 80.589 1.239 3.253 1.00 0.78 N ATOM 64 CA TYR A 5 79.388 0.818 2.474 1.00 0.78 C ATOM 65 C TYR A 5 79.812 0.025 1.235 1.00 0.92 C ATOM 66 O TYR A 5 79.190 -0.953 0.870 1.00 0.99 O ATOM 67 CB TYR A 5 78.699 2.122 2.069 1.00 0.78 C ATOM 68 CG TYR A 5 78.564 3.026 3.273 1.00 0.92 C ATOM 69 CD1 TYR A 5 78.571 2.484 4.566 1.00 1.77 C ATOM 70 CD2 TYR A 5 78.432 4.409 3.097 1.00 1.31 C ATOM 71 CE1 TYR A 5 78.447 3.324 5.678 1.00 2.00 C ATOM 72 CE2 TYR A 5 78.307 5.249 4.210 1.00 1.36 C ATOM 73 CZ TYR A 5 78.314 4.706 5.501 1.00 1.35 C ATOM 74 OH TYR A 5 78.192 5.534 6.598 1.00 1.60 O ATOM 0 H TYR A 5 80.659 2.240 3.434 1.00 0.78 H new ATOM 0 HA TYR A 5 78.727 0.172 3.052 1.00 0.78 H new ATOM 0 HB2 TYR A 5 79.275 2.622 1.290 1.00 0.78 H new ATOM 0 HB3 TYR A 5 77.715 1.909 1.650 1.00 0.78 H new ATOM 0 HD1 TYR A 5 78.672 1.418 4.704 1.00 1.77 H new ATOM 0 HD2 TYR A 5 78.427 4.828 2.102 1.00 1.31 H new ATOM 0 HE1 TYR A 5 78.454 2.906 6.674 1.00 2.00 H new ATOM 0 HE2 TYR A 5 78.205 6.315 4.073 1.00 1.36 H new ATOM 0 HH TYR A 5 78.110 6.464 6.299 1.00 1.60 H new ATOM 84 N LYS A 6 80.867 0.437 0.587 1.00 1.02 N ATOM 85 CA LYS A 6 81.329 -0.296 -0.626 1.00 1.19 C ATOM 86 C LYS A 6 81.442 -1.792 -0.325 1.00 1.15 C ATOM 87 O LYS A 6 81.023 -2.626 -1.104 1.00 1.19 O ATOM 88 CB LYS A 6 82.703 0.295 -0.946 1.00 1.38 C ATOM 89 CG LYS A 6 83.244 -0.336 -2.231 1.00 1.86 C ATOM 90 CD LYS A 6 84.265 -1.420 -1.878 1.00 1.94 C ATOM 91 CE LYS A 6 85.573 -1.154 -2.627 1.00 2.16 C ATOM 92 NZ LYS A 6 86.646 -1.406 -1.624 1.00 2.91 N ATOM 0 H LYS A 6 81.429 1.249 0.845 1.00 1.02 H new ATOM 0 HA LYS A 6 80.638 -0.192 -1.462 1.00 1.19 H new ATOM 0 HB2 LYS A 6 82.627 1.376 -1.063 1.00 1.38 H new ATOM 0 HB3 LYS A 6 83.391 0.111 -0.121 1.00 1.38 H new ATOM 0 HG2 LYS A 6 82.426 -0.766 -2.809 1.00 1.86 H new ATOM 0 HG3 LYS A 6 83.709 0.427 -2.855 1.00 1.86 H new ATOM 0 HD2 LYS A 6 84.445 -1.429 -0.803 1.00 1.94 H new ATOM 0 HD3 LYS A 6 83.875 -2.402 -2.144 1.00 1.94 H new ATOM 0 HE2 LYS A 6 85.676 -1.813 -3.489 1.00 2.16 H new ATOM 0 HE3 LYS A 6 85.614 -0.131 -3.001 1.00 2.16 H new ATOM 0 HZ1 LYS A 6 87.575 -1.244 -2.062 1.00 2.91 H new ATOM 0 HZ2 LYS A 6 86.526 -0.760 -0.818 1.00 2.91 H new ATOM 0 HZ3 LYS A 6 86.586 -2.390 -1.291 1.00 2.91 H new ATOM 106 N ALA A 7 82.002 -2.138 0.801 1.00 1.13 N ATOM 107 CA ALA A 7 82.138 -3.581 1.153 1.00 1.14 C ATOM 108 C ALA A 7 80.755 -4.209 1.331 1.00 1.06 C ATOM 109 O ALA A 7 80.553 -5.377 1.063 1.00 1.10 O ATOM 110 CB ALA A 7 82.908 -3.594 2.473 1.00 1.20 C ATOM 0 H ALA A 7 82.371 -1.485 1.493 1.00 1.13 H new ATOM 0 HA ALA A 7 82.650 -4.152 0.378 1.00 1.14 H new ATOM 0 HB1 ALA A 7 83.050 -4.624 2.801 1.00 1.20 H new ATOM 0 HB2 ALA A 7 83.880 -3.121 2.332 1.00 1.20 H new ATOM 0 HB3 ALA A 7 82.344 -3.047 3.229 1.00 1.20 H new ATOM 116 N ALA A 8 79.799 -3.442 1.781 1.00 0.99 N ATOM 117 CA ALA A 8 78.429 -3.995 1.975 1.00 0.95 C ATOM 118 C ALA A 8 77.919 -4.608 0.669 1.00 0.95 C ATOM 119 O ALA A 8 77.379 -5.696 0.652 1.00 1.02 O ATOM 120 CB ALA A 8 77.570 -2.794 2.376 1.00 0.91 C ATOM 0 H ALA A 8 79.908 -2.457 2.022 1.00 0.99 H new ATOM 0 HA ALA A 8 78.403 -4.783 2.728 1.00 0.95 H new ATOM 0 HB1 ALA A 8 76.542 -3.119 2.538 1.00 0.91 H new ATOM 0 HB2 ALA A 8 77.961 -2.358 3.295 1.00 0.91 H new ATOM 0 HB3 ALA A 8 77.594 -2.048 1.581 1.00 0.91 H new ATOM 126 N VAL A 9 78.090 -3.920 -0.428 1.00 0.97 N ATOM 127 CA VAL A 9 77.618 -4.469 -1.732 1.00 1.07 C ATOM 128 C VAL A 9 78.382 -5.751 -2.068 1.00 1.16 C ATOM 129 O VAL A 9 77.858 -6.656 -2.686 1.00 1.18 O ATOM 130 CB VAL A 9 77.923 -3.379 -2.759 1.00 1.21 C ATOM 131 CG1 VAL A 9 77.426 -3.822 -4.136 1.00 1.89 C ATOM 132 CG2 VAL A 9 77.214 -2.083 -2.355 1.00 1.49 C ATOM 0 H VAL A 9 78.535 -3.004 -0.478 1.00 0.97 H new ATOM 0 HA VAL A 9 76.558 -4.723 -1.714 1.00 1.07 H new ATOM 0 HB VAL A 9 78.999 -3.208 -2.798 1.00 1.21 H new ATOM 0 HG11 VAL A 9 77.643 -3.045 -4.869 1.00 1.89 H new ATOM 0 HG12 VAL A 9 77.930 -4.744 -4.425 1.00 1.89 H new ATOM 0 HG13 VAL A 9 76.350 -3.993 -4.097 1.00 1.89 H new ATOM 0 HG21 VAL A 9 77.432 -1.306 -3.087 1.00 1.49 H new ATOM 0 HG22 VAL A 9 76.138 -2.254 -2.316 1.00 1.49 H new ATOM 0 HG23 VAL A 9 77.567 -1.766 -1.374 1.00 1.49 H new ATOM 142 N GLU A 10 79.621 -5.835 -1.663 1.00 1.28 N ATOM 143 CA GLU A 10 80.420 -7.060 -1.957 1.00 1.44 C ATOM 144 C GLU A 10 80.028 -8.188 -0.999 1.00 1.41 C ATOM 145 O GLU A 10 80.100 -9.354 -1.335 1.00 1.54 O ATOM 146 CB GLU A 10 81.874 -6.646 -1.734 1.00 1.68 C ATOM 147 CG GLU A 10 82.613 -6.632 -3.073 1.00 2.16 C ATOM 148 CD GLU A 10 83.266 -7.995 -3.311 1.00 2.64 C ATOM 149 OE1 GLU A 10 83.901 -8.493 -2.398 1.00 3.13 O ATOM 150 OE2 GLU A 10 83.118 -8.517 -4.405 1.00 3.13 O ATOM 0 H GLU A 10 80.114 -5.110 -1.142 1.00 1.28 H new ATOM 0 HA GLU A 10 80.253 -7.431 -2.968 1.00 1.44 H new ATOM 0 HB2 GLU A 10 81.915 -5.659 -1.274 1.00 1.68 H new ATOM 0 HB3 GLU A 10 82.359 -7.339 -1.046 1.00 1.68 H new ATOM 0 HG2 GLU A 10 81.918 -6.404 -3.881 1.00 2.16 H new ATOM 0 HG3 GLU A 10 83.371 -5.849 -3.074 1.00 2.16 H new ATOM 157 N GLN A 11 79.614 -7.851 0.192 1.00 1.37 N ATOM 158 CA GLN A 11 79.216 -8.905 1.169 1.00 1.43 C ATOM 159 C GLN A 11 77.923 -9.587 0.715 1.00 1.24 C ATOM 160 O GLN A 11 77.651 -10.719 1.062 1.00 1.31 O ATOM 161 CB GLN A 11 78.995 -8.161 2.487 1.00 1.58 C ATOM 162 CG GLN A 11 80.308 -8.112 3.272 1.00 1.88 C ATOM 163 CD GLN A 11 80.039 -8.459 4.738 1.00 2.09 C ATOM 164 OE1 GLN A 11 80.733 -9.268 5.320 1.00 2.64 O ATOM 165 NE2 GLN A 11 79.053 -7.875 5.363 1.00 2.48 N ATOM 0 H GLN A 11 79.534 -6.892 0.531 1.00 1.37 H new ATOM 0 HA GLN A 11 79.971 -9.686 1.263 1.00 1.43 H new ATOM 0 HB2 GLN A 11 78.638 -7.150 2.291 1.00 1.58 H new ATOM 0 HB3 GLN A 11 78.226 -8.662 3.075 1.00 1.58 H new ATOM 0 HG2 GLN A 11 81.025 -8.814 2.847 1.00 1.88 H new ATOM 0 HG3 GLN A 11 80.752 -7.119 3.198 1.00 1.88 H new ATOM 0 HE21 GLN A 11 78.470 -7.196 4.874 1.00 2.48 H new ATOM 0 HE22 GLN A 11 78.865 -8.098 6.340 1.00 2.48 H new ATOM 174 N LEU A 12 77.124 -8.905 -0.060 1.00 1.24 N ATOM 175 CA LEU A 12 75.849 -9.514 -0.538 1.00 1.13 C ATOM 176 C LEU A 12 76.145 -10.669 -1.500 1.00 1.02 C ATOM 177 O LEU A 12 77.271 -10.882 -1.901 1.00 1.28 O ATOM 178 CB LEU A 12 75.119 -8.384 -1.263 1.00 1.12 C ATOM 179 CG LEU A 12 74.687 -7.321 -0.252 1.00 1.28 C ATOM 180 CD1 LEU A 12 73.819 -6.273 -0.950 1.00 2.02 C ATOM 181 CD2 LEU A 12 73.884 -7.983 0.870 1.00 1.49 C ATOM 0 H LEU A 12 77.298 -7.953 -0.383 1.00 1.24 H new ATOM 0 HA LEU A 12 75.254 -9.925 0.278 1.00 1.13 H new ATOM 0 HB2 LEU A 12 75.771 -7.941 -2.016 1.00 1.12 H new ATOM 0 HB3 LEU A 12 74.248 -8.777 -1.787 1.00 1.12 H new ATOM 0 HG LEU A 12 75.570 -6.839 0.167 1.00 1.28 H new ATOM 0 HD11 LEU A 12 73.512 -5.516 -0.228 1.00 2.02 H new ATOM 0 HD12 LEU A 12 74.390 -5.801 -1.750 1.00 2.02 H new ATOM 0 HD13 LEU A 12 72.935 -6.754 -1.370 1.00 2.02 H new ATOM 0 HD21 LEU A 12 73.575 -7.227 1.592 1.00 1.49 H new ATOM 0 HD22 LEU A 12 73.001 -8.465 0.450 1.00 1.49 H new ATOM 0 HD23 LEU A 12 74.503 -8.729 1.369 1.00 1.49 H new ATOM 193 N THR A 13 75.140 -11.414 -1.875 1.00 0.93 N ATOM 194 CA THR A 13 75.366 -12.551 -2.811 1.00 0.93 C ATOM 195 C THR A 13 74.361 -12.491 -3.965 1.00 0.88 C ATOM 196 O THR A 13 73.394 -11.757 -3.922 1.00 0.86 O ATOM 197 CB THR A 13 75.143 -13.809 -1.969 1.00 1.03 C ATOM 198 OG1 THR A 13 73.871 -13.737 -1.342 1.00 1.13 O ATOM 199 CG2 THR A 13 76.235 -13.912 -0.903 1.00 1.20 C ATOM 0 H THR A 13 74.174 -11.284 -1.574 1.00 0.93 H new ATOM 0 HA THR A 13 76.361 -12.530 -3.255 1.00 0.93 H new ATOM 0 HB THR A 13 75.182 -14.689 -2.611 1.00 1.03 H new ATOM 0 HG1 THR A 13 73.726 -14.543 -0.804 1.00 1.13 H new ATOM 0 HG21 THR A 13 76.075 -14.808 -0.304 1.00 1.20 H new ATOM 0 HG22 THR A 13 77.211 -13.967 -1.386 1.00 1.20 H new ATOM 0 HG23 THR A 13 76.198 -13.034 -0.259 1.00 1.20 H new ATOM 207 N GLU A 14 74.583 -13.256 -5.000 1.00 0.88 N ATOM 208 CA GLU A 14 73.640 -13.240 -6.157 1.00 0.87 C ATOM 209 C GLU A 14 72.236 -13.647 -5.701 1.00 0.82 C ATOM 210 O GLU A 14 71.244 -13.195 -6.239 1.00 0.79 O ATOM 211 CB GLU A 14 74.203 -14.266 -7.141 1.00 0.99 C ATOM 212 CG GLU A 14 73.140 -14.606 -8.187 1.00 1.98 C ATOM 213 CD GLU A 14 73.762 -15.472 -9.284 1.00 2.36 C ATOM 214 OE1 GLU A 14 74.603 -14.964 -10.006 1.00 3.17 O ATOM 215 OE2 GLU A 14 73.384 -16.628 -9.384 1.00 2.36 O ATOM 0 H GLU A 14 75.376 -13.891 -5.095 1.00 0.88 H new ATOM 0 HA GLU A 14 73.553 -12.250 -6.605 1.00 0.87 H new ATOM 0 HB2 GLU A 14 75.093 -13.868 -7.628 1.00 0.99 H new ATOM 0 HB3 GLU A 14 74.506 -15.168 -6.609 1.00 0.99 H new ATOM 0 HG2 GLU A 14 72.310 -15.135 -7.719 1.00 1.98 H new ATOM 0 HG3 GLU A 14 72.733 -13.691 -8.618 1.00 1.98 H new ATOM 222 N GLU A 15 72.145 -14.497 -4.716 1.00 0.85 N ATOM 223 CA GLU A 15 70.806 -14.934 -4.227 1.00 0.84 C ATOM 224 C GLU A 15 70.083 -13.767 -3.549 1.00 0.76 C ATOM 225 O GLU A 15 68.873 -13.672 -3.581 1.00 0.70 O ATOM 226 CB GLU A 15 71.099 -16.042 -3.217 1.00 0.92 C ATOM 227 CG GLU A 15 69.877 -16.954 -3.087 1.00 1.49 C ATOM 228 CD GLU A 15 69.982 -17.765 -1.794 1.00 1.88 C ATOM 229 OE1 GLU A 15 69.884 -17.168 -0.734 1.00 2.62 O ATOM 230 OE2 GLU A 15 70.156 -18.969 -1.885 1.00 2.07 O ATOM 0 H GLU A 15 72.940 -14.909 -4.228 1.00 0.85 H new ATOM 0 HA GLU A 15 70.162 -15.278 -5.036 1.00 0.84 H new ATOM 0 HB2 GLU A 15 71.965 -16.621 -3.538 1.00 0.92 H new ATOM 0 HB3 GLU A 15 71.347 -15.609 -2.248 1.00 0.92 H new ATOM 0 HG2 GLU A 15 68.964 -16.358 -3.082 1.00 1.49 H new ATOM 0 HG3 GLU A 15 69.816 -17.623 -3.945 1.00 1.49 H new ATOM 237 N GLN A 16 70.816 -12.878 -2.936 1.00 0.79 N ATOM 238 CA GLN A 16 70.168 -11.719 -2.258 1.00 0.74 C ATOM 239 C GLN A 16 69.879 -10.608 -3.270 1.00 0.68 C ATOM 240 O GLN A 16 68.786 -10.081 -3.332 1.00 0.67 O ATOM 241 CB GLN A 16 71.183 -11.251 -1.215 1.00 0.79 C ATOM 242 CG GLN A 16 70.935 -11.988 0.104 1.00 0.88 C ATOM 243 CD GLN A 16 71.959 -11.536 1.145 1.00 1.70 C ATOM 244 OE1 GLN A 16 73.049 -11.119 0.803 1.00 2.53 O ATOM 245 NE2 GLN A 16 71.655 -11.601 2.412 1.00 2.20 N ATOM 0 H GLN A 16 71.834 -12.904 -2.875 1.00 0.79 H new ATOM 0 HA GLN A 16 69.214 -11.986 -1.803 1.00 0.74 H new ATOM 0 HB2 GLN A 16 72.197 -11.443 -1.566 1.00 0.79 H new ATOM 0 HB3 GLN A 16 71.096 -10.175 -1.065 1.00 0.79 H new ATOM 0 HG2 GLN A 16 69.925 -11.786 0.461 1.00 0.88 H new ATOM 0 HG3 GLN A 16 71.009 -13.065 -0.050 1.00 0.88 H new ATOM 0 HE21 GLN A 16 70.741 -11.951 2.700 1.00 2.20 H new ATOM 0 HE22 GLN A 16 72.331 -11.302 3.115 1.00 2.20 H new ATOM 254 N LYS A 17 70.848 -10.252 -4.070 1.00 0.69 N ATOM 255 CA LYS A 17 70.620 -9.180 -5.081 1.00 0.68 C ATOM 256 C LYS A 17 69.355 -9.484 -5.886 1.00 0.62 C ATOM 257 O LYS A 17 68.538 -8.618 -6.132 1.00 0.57 O ATOM 258 CB LYS A 17 71.853 -9.218 -5.984 1.00 0.79 C ATOM 259 CG LYS A 17 72.687 -7.954 -5.766 1.00 1.01 C ATOM 260 CD LYS A 17 73.999 -8.321 -5.071 1.00 1.53 C ATOM 261 CE LYS A 17 75.180 -7.874 -5.938 1.00 1.70 C ATOM 262 NZ LYS A 17 75.079 -6.388 -5.996 1.00 2.33 N ATOM 0 H LYS A 17 71.785 -10.656 -4.067 1.00 0.69 H new ATOM 0 HA LYS A 17 70.482 -8.200 -4.625 1.00 0.68 H new ATOM 0 HB2 LYS A 17 72.450 -10.103 -5.764 1.00 0.79 H new ATOM 0 HB3 LYS A 17 71.549 -9.290 -7.028 1.00 0.79 H new ATOM 0 HG2 LYS A 17 72.892 -7.472 -6.722 1.00 1.01 H new ATOM 0 HG3 LYS A 17 72.130 -7.238 -5.161 1.00 1.01 H new ATOM 0 HD2 LYS A 17 74.051 -7.843 -4.093 1.00 1.53 H new ATOM 0 HD3 LYS A 17 74.045 -9.397 -4.902 1.00 1.53 H new ATOM 0 HE2 LYS A 17 76.129 -8.188 -5.503 1.00 1.70 H new ATOM 0 HE3 LYS A 17 75.125 -8.312 -6.935 1.00 1.70 H new ATOM 0 HZ1 LYS A 17 76.034 -5.976 -6.013 1.00 2.33 H new ATOM 0 HZ2 LYS A 17 74.566 -6.108 -6.856 1.00 2.33 H new ATOM 0 HZ3 LYS A 17 74.567 -6.042 -5.160 1.00 2.33 H new ATOM 276 N ASN A 18 69.187 -10.712 -6.294 1.00 0.65 N ATOM 277 CA ASN A 18 67.976 -11.082 -7.080 1.00 0.64 C ATOM 278 C ASN A 18 66.720 -10.913 -6.218 1.00 0.58 C ATOM 279 O ASN A 18 65.656 -10.598 -6.712 1.00 0.56 O ATOM 280 CB ASN A 18 68.194 -12.553 -7.454 1.00 0.73 C ATOM 281 CG ASN A 18 66.851 -13.224 -7.759 1.00 0.91 C ATOM 282 OD1 ASN A 18 66.060 -12.708 -8.523 1.00 1.55 O ATOM 283 ND2 ASN A 18 66.563 -14.361 -7.188 1.00 1.35 N ATOM 0 H ASN A 18 69.838 -11.477 -6.116 1.00 0.65 H new ATOM 0 HA ASN A 18 67.835 -10.456 -7.961 1.00 0.64 H new ATOM 0 HB2 ASN A 18 68.849 -12.622 -8.322 1.00 0.73 H new ATOM 0 HB3 ASN A 18 68.692 -13.074 -6.636 1.00 0.73 H new ATOM 0 HD21 ASN A 18 65.672 -14.818 -7.383 1.00 1.35 H new ATOM 0 HD22 ASN A 18 67.229 -14.793 -6.547 1.00 1.35 H new ATOM 290 N GLU A 19 66.836 -11.119 -4.934 1.00 0.62 N ATOM 291 CA GLU A 19 65.648 -10.966 -4.046 1.00 0.64 C ATOM 292 C GLU A 19 65.237 -9.494 -3.967 1.00 0.58 C ATOM 293 O GLU A 19 64.069 -9.162 -4.011 1.00 0.61 O ATOM 294 CB GLU A 19 66.110 -11.470 -2.678 1.00 0.75 C ATOM 295 CG GLU A 19 64.907 -11.566 -1.736 1.00 1.47 C ATOM 296 CD GLU A 19 65.350 -12.169 -0.403 1.00 2.01 C ATOM 297 OE1 GLU A 19 66.334 -11.695 0.141 1.00 2.64 O ATOM 298 OE2 GLU A 19 64.697 -13.093 0.054 1.00 2.50 O ATOM 0 H GLU A 19 67.700 -11.386 -4.462 1.00 0.62 H new ATOM 0 HA GLU A 19 64.782 -11.518 -4.412 1.00 0.64 H new ATOM 0 HB2 GLU A 19 66.585 -12.446 -2.780 1.00 0.75 H new ATOM 0 HB3 GLU A 19 66.857 -10.794 -2.263 1.00 0.75 H new ATOM 0 HG2 GLU A 19 64.478 -10.577 -1.575 1.00 1.47 H new ATOM 0 HG3 GLU A 19 64.128 -12.182 -2.185 1.00 1.47 H new ATOM 305 N PHE A 20 66.189 -8.607 -3.855 1.00 0.58 N ATOM 306 CA PHE A 20 65.851 -7.156 -3.777 1.00 0.59 C ATOM 307 C PHE A 20 65.516 -6.619 -5.171 1.00 0.53 C ATOM 308 O PHE A 20 64.677 -5.754 -5.328 1.00 0.54 O ATOM 309 CB PHE A 20 67.109 -6.483 -3.228 1.00 0.67 C ATOM 310 CG PHE A 20 67.251 -6.803 -1.759 1.00 1.04 C ATOM 311 CD1 PHE A 20 66.190 -6.547 -0.881 1.00 1.85 C ATOM 312 CD2 PHE A 20 68.442 -7.357 -1.276 1.00 1.87 C ATOM 313 CE1 PHE A 20 66.322 -6.845 0.481 1.00 2.52 C ATOM 314 CE2 PHE A 20 68.574 -7.655 0.086 1.00 2.57 C ATOM 315 CZ PHE A 20 67.513 -7.399 0.964 1.00 2.67 C ATOM 0 H PHE A 20 67.185 -8.824 -3.814 1.00 0.58 H new ATOM 0 HA PHE A 20 64.983 -6.966 -3.146 1.00 0.59 H new ATOM 0 HB2 PHE A 20 67.987 -6.829 -3.773 1.00 0.67 H new ATOM 0 HB3 PHE A 20 67.050 -5.404 -3.372 1.00 0.67 H new ATOM 0 HD1 PHE A 20 65.271 -6.120 -1.254 1.00 1.85 H new ATOM 0 HD2 PHE A 20 69.259 -7.555 -1.954 1.00 1.87 H new ATOM 0 HE1 PHE A 20 65.505 -6.647 1.159 1.00 2.52 H new ATOM 0 HE2 PHE A 20 69.493 -8.082 0.459 1.00 2.57 H new ATOM 0 HZ PHE A 20 67.614 -7.629 2.014 1.00 2.67 H new ATOM 325 N LYS A 21 66.166 -7.125 -6.184 1.00 0.53 N ATOM 326 CA LYS A 21 65.880 -6.642 -7.566 1.00 0.53 C ATOM 327 C LYS A 21 64.371 -6.647 -7.819 1.00 0.50 C ATOM 328 O LYS A 21 63.813 -5.690 -8.319 1.00 0.63 O ATOM 329 CB LYS A 21 66.582 -7.641 -8.487 1.00 0.61 C ATOM 330 CG LYS A 21 66.342 -7.244 -9.945 1.00 0.68 C ATOM 331 CD LYS A 21 66.786 -8.384 -10.864 1.00 1.26 C ATOM 332 CE LYS A 21 66.773 -7.903 -12.316 1.00 1.85 C ATOM 333 NZ LYS A 21 67.717 -8.809 -13.028 1.00 1.94 N ATOM 0 H LYS A 21 66.881 -7.850 -6.115 1.00 0.53 H new ATOM 0 HA LYS A 21 66.229 -5.623 -7.731 1.00 0.53 H new ATOM 0 HB2 LYS A 21 67.651 -7.659 -8.275 1.00 0.61 H new ATOM 0 HB3 LYS A 21 66.204 -8.647 -8.306 1.00 0.61 H new ATOM 0 HG2 LYS A 21 65.286 -7.025 -10.104 1.00 0.68 H new ATOM 0 HG3 LYS A 21 66.896 -6.335 -10.181 1.00 0.68 H new ATOM 0 HD2 LYS A 21 67.787 -8.718 -10.589 1.00 1.26 H new ATOM 0 HD3 LYS A 21 66.121 -9.240 -10.747 1.00 1.26 H new ATOM 0 HE2 LYS A 21 65.772 -7.961 -12.743 1.00 1.85 H new ATOM 0 HE3 LYS A 21 67.091 -6.863 -12.391 1.00 1.85 H new ATOM 0 HZ1 LYS A 21 67.763 -8.543 -14.032 1.00 1.94 H new ATOM 0 HZ2 LYS A 21 68.663 -8.727 -12.604 1.00 1.94 H new ATOM 0 HZ3 LYS A 21 67.385 -9.791 -12.945 1.00 1.94 H new ATOM 347 N ALA A 22 63.707 -7.717 -7.476 1.00 0.51 N ATOM 348 CA ALA A 22 62.234 -7.780 -7.695 1.00 0.60 C ATOM 349 C ALA A 22 61.514 -6.871 -6.697 1.00 0.51 C ATOM 350 O ALA A 22 60.594 -6.160 -7.044 1.00 0.50 O ATOM 351 CB ALA A 22 61.861 -9.243 -7.454 1.00 0.76 C ATOM 0 H ALA A 22 64.120 -8.549 -7.054 1.00 0.51 H new ATOM 0 HA ALA A 22 61.949 -7.446 -8.693 1.00 0.60 H new ATOM 0 HB1 ALA A 22 60.788 -9.373 -7.596 1.00 0.76 H new ATOM 0 HB2 ALA A 22 62.400 -9.877 -8.158 1.00 0.76 H new ATOM 0 HB3 ALA A 22 62.129 -9.524 -6.435 1.00 0.76 H new ATOM 357 N ALA A 23 61.924 -6.891 -5.458 1.00 0.51 N ATOM 358 CA ALA A 23 61.260 -6.028 -4.438 1.00 0.47 C ATOM 359 C ALA A 23 61.677 -4.567 -4.625 1.00 0.43 C ATOM 360 O ALA A 23 61.191 -3.682 -3.950 1.00 0.46 O ATOM 361 CB ALA A 23 61.750 -6.559 -3.090 1.00 0.58 C ATOM 0 H ALA A 23 62.689 -7.467 -5.107 1.00 0.51 H new ATOM 0 HA ALA A 23 60.173 -6.058 -4.517 1.00 0.47 H new ATOM 0 HB1 ALA A 23 61.305 -5.974 -2.285 1.00 0.58 H new ATOM 0 HB2 ALA A 23 61.459 -7.604 -2.983 1.00 0.58 H new ATOM 0 HB3 ALA A 23 62.836 -6.478 -3.040 1.00 0.58 H new ATOM 367 N PHE A 24 62.574 -4.307 -5.536 1.00 0.54 N ATOM 368 CA PHE A 24 63.019 -2.903 -5.765 1.00 0.56 C ATOM 369 C PHE A 24 62.290 -2.309 -6.972 1.00 0.56 C ATOM 370 O PHE A 24 61.855 -1.175 -6.952 1.00 0.60 O ATOM 371 CB PHE A 24 64.519 -3.000 -6.043 1.00 0.66 C ATOM 372 CG PHE A 24 65.028 -1.664 -6.531 1.00 0.60 C ATOM 373 CD1 PHE A 24 64.768 -1.252 -7.843 1.00 1.45 C ATOM 374 CD2 PHE A 24 65.760 -0.838 -5.670 1.00 1.24 C ATOM 375 CE1 PHE A 24 65.240 -0.014 -8.295 1.00 1.61 C ATOM 376 CE2 PHE A 24 66.232 0.400 -6.122 1.00 1.24 C ATOM 377 CZ PHE A 24 65.973 0.812 -7.433 1.00 0.94 C ATOM 0 H PHE A 24 63.018 -5.006 -6.132 1.00 0.54 H new ATOM 0 HA PHE A 24 62.804 -2.259 -4.912 1.00 0.56 H new ATOM 0 HB2 PHE A 24 65.049 -3.294 -5.137 1.00 0.66 H new ATOM 0 HB3 PHE A 24 64.712 -3.770 -6.790 1.00 0.66 H new ATOM 0 HD1 PHE A 24 64.203 -1.889 -8.507 1.00 1.45 H new ATOM 0 HD2 PHE A 24 65.961 -1.156 -4.657 1.00 1.24 H new ATOM 0 HE1 PHE A 24 65.039 0.304 -9.307 1.00 1.61 H new ATOM 0 HE2 PHE A 24 66.797 1.037 -5.458 1.00 1.24 H new ATOM 0 HZ PHE A 24 66.338 1.767 -7.781 1.00 0.94 H new ATOM 387 N ASP A 25 62.159 -3.066 -8.026 1.00 0.58 N ATOM 388 CA ASP A 25 61.463 -2.546 -9.238 1.00 0.64 C ATOM 389 C ASP A 25 59.995 -2.241 -8.924 1.00 0.66 C ATOM 390 O ASP A 25 59.297 -1.635 -9.712 1.00 0.76 O ATOM 391 CB ASP A 25 61.571 -3.669 -10.268 1.00 0.68 C ATOM 392 CG ASP A 25 62.802 -3.438 -11.146 1.00 1.05 C ATOM 393 OD1 ASP A 25 63.791 -2.947 -10.627 1.00 1.78 O ATOM 394 OD2 ASP A 25 62.736 -3.754 -12.322 1.00 1.58 O ATOM 0 H ASP A 25 62.504 -4.023 -8.101 1.00 0.58 H new ATOM 0 HA ASP A 25 61.905 -1.617 -9.599 1.00 0.64 H new ATOM 0 HB2 ASP A 25 61.646 -4.633 -9.765 1.00 0.68 H new ATOM 0 HB3 ASP A 25 60.672 -3.700 -10.884 1.00 0.68 H new ATOM 399 N ILE A 26 59.520 -2.656 -7.781 1.00 0.61 N ATOM 400 CA ILE A 26 58.097 -2.385 -7.427 1.00 0.67 C ATOM 401 C ILE A 26 57.912 -0.911 -7.053 1.00 0.73 C ATOM 402 O ILE A 26 56.813 -0.460 -6.800 1.00 0.99 O ATOM 403 CB ILE A 26 57.813 -3.285 -6.228 1.00 0.70 C ATOM 404 CG1 ILE A 26 57.803 -4.744 -6.690 1.00 0.66 C ATOM 405 CG2 ILE A 26 56.449 -2.927 -5.632 1.00 0.83 C ATOM 406 CD1 ILE A 26 57.198 -5.623 -5.598 1.00 0.84 C ATOM 0 H ILE A 26 60.053 -3.169 -7.079 1.00 0.61 H new ATOM 0 HA ILE A 26 57.419 -2.585 -8.257 1.00 0.67 H new ATOM 0 HB ILE A 26 58.584 -3.144 -5.471 1.00 0.70 H new ATOM 0 HG12 ILE A 26 57.226 -4.841 -7.610 1.00 0.66 H new ATOM 0 HG13 ILE A 26 58.818 -5.072 -6.914 1.00 0.66 H new ATOM 0 HG21 ILE A 26 56.246 -3.570 -4.776 1.00 0.83 H new ATOM 0 HG22 ILE A 26 56.454 -1.885 -5.311 1.00 0.83 H new ATOM 0 HG23 ILE A 26 55.674 -3.070 -6.385 1.00 0.83 H new ATOM 0 HD11 ILE A 26 57.192 -6.662 -5.929 1.00 0.84 H new ATOM 0 HD12 ILE A 26 57.793 -5.535 -4.689 1.00 0.84 H new ATOM 0 HD13 ILE A 26 56.177 -5.301 -5.396 1.00 0.84 H new ATOM 418 N PHE A 27 58.977 -0.156 -7.015 1.00 0.57 N ATOM 419 CA PHE A 27 58.853 1.286 -6.656 1.00 0.63 C ATOM 420 C PHE A 27 59.857 2.124 -7.452 1.00 0.59 C ATOM 421 O PHE A 27 60.429 3.070 -6.946 1.00 0.67 O ATOM 422 CB PHE A 27 59.174 1.352 -5.162 1.00 0.70 C ATOM 423 CG PHE A 27 58.090 0.651 -4.378 1.00 0.67 C ATOM 424 CD1 PHE A 27 56.894 1.318 -4.087 1.00 1.17 C ATOM 425 CD2 PHE A 27 58.284 -0.663 -3.940 1.00 1.44 C ATOM 426 CE1 PHE A 27 55.892 0.670 -3.357 1.00 1.20 C ATOM 427 CE2 PHE A 27 57.282 -1.312 -3.209 1.00 1.65 C ATOM 428 CZ PHE A 27 56.085 -0.646 -2.919 1.00 1.09 C ATOM 0 H PHE A 27 59.925 -0.474 -7.216 1.00 0.57 H new ATOM 0 HA PHE A 27 57.862 1.679 -6.882 1.00 0.63 H new ATOM 0 HB2 PHE A 27 60.139 0.884 -4.966 1.00 0.70 H new ATOM 0 HB3 PHE A 27 59.253 2.391 -4.843 1.00 0.70 H new ATOM 0 HD1 PHE A 27 56.745 2.333 -4.426 1.00 1.17 H new ATOM 0 HD2 PHE A 27 59.207 -1.177 -4.166 1.00 1.44 H new ATOM 0 HE1 PHE A 27 54.970 1.185 -3.131 1.00 1.20 H new ATOM 0 HE2 PHE A 27 57.432 -2.326 -2.869 1.00 1.65 H new ATOM 0 HZ PHE A 27 55.311 -1.147 -2.357 1.00 1.09 H new ATOM 438 N VAL A 28 60.080 1.789 -8.694 1.00 0.58 N ATOM 439 CA VAL A 28 61.052 2.571 -9.511 1.00 0.59 C ATOM 440 C VAL A 28 60.323 3.392 -10.577 1.00 0.64 C ATOM 441 O VAL A 28 60.879 3.720 -11.607 1.00 0.73 O ATOM 442 CB VAL A 28 61.948 1.526 -10.171 1.00 0.60 C ATOM 443 CG1 VAL A 28 63.104 2.230 -10.879 1.00 1.41 C ATOM 444 CG2 VAL A 28 62.499 0.578 -9.106 1.00 1.37 C ATOM 0 H VAL A 28 59.633 1.010 -9.177 1.00 0.58 H new ATOM 0 HA VAL A 28 61.619 3.275 -8.902 1.00 0.59 H new ATOM 0 HB VAL A 28 61.370 0.954 -10.896 1.00 0.60 H new ATOM 0 HG11 VAL A 28 63.747 1.488 -11.352 1.00 1.41 H new ATOM 0 HG12 VAL A 28 62.709 2.905 -11.638 1.00 1.41 H new ATOM 0 HG13 VAL A 28 63.682 2.801 -10.152 1.00 1.41 H new ATOM 0 HG21 VAL A 28 63.139 -0.168 -9.578 1.00 1.37 H new ATOM 0 HG22 VAL A 28 63.080 1.146 -8.379 1.00 1.37 H new ATOM 0 HG23 VAL A 28 61.672 0.079 -8.600 1.00 1.37 H new ATOM 454 N LEU A 29 59.086 3.728 -10.343 1.00 0.75 N ATOM 455 CA LEU A 29 58.335 4.526 -11.350 1.00 0.91 C ATOM 456 C LEU A 29 59.136 5.774 -11.743 1.00 1.10 C ATOM 457 O LEU A 29 59.220 6.739 -11.012 1.00 1.54 O ATOM 458 CB LEU A 29 57.001 4.889 -10.674 1.00 1.17 C ATOM 459 CG LEU A 29 57.187 6.006 -9.638 1.00 1.49 C ATOM 460 CD1 LEU A 29 55.904 6.147 -8.817 1.00 2.09 C ATOM 461 CD2 LEU A 29 58.348 5.669 -8.698 1.00 1.73 C ATOM 0 H LEU A 29 58.564 3.486 -9.501 1.00 0.75 H new ATOM 0 HA LEU A 29 58.163 3.974 -12.274 1.00 0.91 H new ATOM 0 HB2 LEU A 29 56.283 5.207 -11.430 1.00 1.17 H new ATOM 0 HB3 LEU A 29 56.584 4.006 -10.189 1.00 1.17 H new ATOM 0 HG LEU A 29 57.407 6.939 -10.157 1.00 1.49 H new ATOM 0 HD11 LEU A 29 56.030 6.939 -8.079 1.00 2.09 H new ATOM 0 HD12 LEU A 29 55.074 6.396 -9.479 1.00 2.09 H new ATOM 0 HD13 LEU A 29 55.693 5.207 -8.308 1.00 2.09 H new ATOM 0 HD21 LEU A 29 58.469 6.469 -7.968 1.00 1.73 H new ATOM 0 HD22 LEU A 29 58.137 4.734 -8.179 1.00 1.73 H new ATOM 0 HD23 LEU A 29 59.266 5.564 -9.277 1.00 1.73 H new ATOM 473 N GLY A 30 59.734 5.753 -12.901 1.00 1.47 N ATOM 474 CA GLY A 30 60.535 6.926 -13.349 1.00 1.89 C ATOM 475 C GLY A 30 61.637 7.212 -12.327 1.00 1.94 C ATOM 476 O GLY A 30 62.579 6.459 -12.188 1.00 2.46 O ATOM 0 H GLY A 30 59.703 4.973 -13.558 1.00 1.47 H new ATOM 0 HA2 GLY A 30 60.974 6.728 -14.327 1.00 1.89 H new ATOM 0 HA3 GLY A 30 59.891 7.799 -13.459 1.00 1.89 H new ATOM 480 N ALA A 31 61.524 8.295 -11.608 1.00 1.89 N ATOM 481 CA ALA A 31 62.562 8.630 -10.591 1.00 2.14 C ATOM 482 C ALA A 31 63.959 8.601 -11.221 1.00 2.28 C ATOM 483 O ALA A 31 64.688 7.637 -11.096 1.00 2.46 O ATOM 484 CB ALA A 31 62.432 7.544 -9.522 1.00 1.97 C ATOM 0 H ALA A 31 60.757 8.963 -11.681 1.00 1.89 H new ATOM 0 HA ALA A 31 62.425 9.629 -10.178 1.00 2.14 H new ATOM 0 HB1 ALA A 31 63.165 7.719 -8.734 1.00 1.97 H new ATOM 0 HB2 ALA A 31 61.429 7.570 -9.097 1.00 1.97 H new ATOM 0 HB3 ALA A 31 62.610 6.567 -9.972 1.00 1.97 H new ATOM 490 N GLU A 32 64.335 9.654 -11.893 1.00 2.73 N ATOM 491 CA GLU A 32 65.685 9.697 -12.528 1.00 2.98 C ATOM 492 C GLU A 32 65.809 8.601 -13.589 1.00 2.33 C ATOM 493 O GLU A 32 65.804 8.869 -14.774 1.00 2.34 O ATOM 494 CB GLU A 32 66.670 9.450 -11.385 1.00 3.71 C ATOM 495 CG GLU A 32 67.396 10.753 -11.045 1.00 4.48 C ATOM 496 CD GLU A 32 68.885 10.469 -10.839 1.00 5.14 C ATOM 497 OE1 GLU A 32 69.546 10.146 -11.811 1.00 5.71 O ATOM 498 OE2 GLU A 32 69.337 10.579 -9.711 1.00 5.38 O ATOM 0 H GLU A 32 63.765 10.489 -12.031 1.00 2.73 H new ATOM 0 HA GLU A 32 65.873 10.646 -13.030 1.00 2.98 H new ATOM 0 HB2 GLU A 32 66.140 9.077 -10.508 1.00 3.71 H new ATOM 0 HB3 GLU A 32 67.391 8.684 -11.671 1.00 3.71 H new ATOM 0 HG2 GLU A 32 67.261 11.477 -11.848 1.00 4.48 H new ATOM 0 HG3 GLU A 32 66.971 11.194 -10.143 1.00 4.48 H new ATOM 505 N ASP A 33 65.924 7.371 -13.172 1.00 2.13 N ATOM 506 CA ASP A 33 66.052 6.257 -14.156 1.00 2.25 C ATOM 507 C ASP A 33 66.423 4.955 -13.442 1.00 1.67 C ATOM 508 O ASP A 33 67.572 4.558 -13.412 1.00 2.00 O ATOM 509 CB ASP A 33 67.178 6.684 -15.100 1.00 3.20 C ATOM 510 CG ASP A 33 66.629 6.833 -16.519 1.00 3.87 C ATOM 511 OD1 ASP A 33 65.636 6.191 -16.819 1.00 4.16 O ATOM 512 OD2 ASP A 33 67.210 7.586 -17.282 1.00 4.49 O ATOM 0 H ASP A 33 65.935 7.088 -12.192 1.00 2.13 H new ATOM 0 HA ASP A 33 65.119 6.074 -14.688 1.00 2.25 H new ATOM 0 HB2 ASP A 33 67.609 7.628 -14.765 1.00 3.20 H new ATOM 0 HB3 ASP A 33 67.979 5.945 -15.085 1.00 3.20 H new ATOM 517 N GLY A 34 65.462 4.284 -12.869 1.00 1.10 N ATOM 518 CA GLY A 34 65.766 3.008 -12.162 1.00 1.18 C ATOM 519 C GLY A 34 65.970 3.282 -10.671 1.00 0.92 C ATOM 520 O GLY A 34 66.810 2.682 -10.030 1.00 1.03 O ATOM 0 H GLY A 34 64.481 4.563 -12.860 1.00 1.10 H new ATOM 0 HA2 GLY A 34 64.950 2.299 -12.303 1.00 1.18 H new ATOM 0 HA3 GLY A 34 66.661 2.551 -12.584 1.00 1.18 H new ATOM 524 N CYS A 35 65.210 4.184 -10.114 1.00 0.78 N ATOM 525 CA CYS A 35 65.362 4.496 -8.664 1.00 0.68 C ATOM 526 C CYS A 35 63.986 4.666 -8.014 1.00 0.69 C ATOM 527 O CYS A 35 62.988 4.829 -8.688 1.00 0.89 O ATOM 528 CB CYS A 35 66.140 5.811 -8.619 1.00 0.78 C ATOM 529 SG CYS A 35 67.627 5.666 -9.641 1.00 1.27 S ATOM 0 H CYS A 35 64.490 4.719 -10.600 1.00 0.78 H new ATOM 0 HA CYS A 35 65.875 3.701 -8.123 1.00 0.68 H new ATOM 0 HB2 CYS A 35 65.516 6.628 -8.980 1.00 0.78 H new ATOM 0 HB3 CYS A 35 66.414 6.049 -7.591 1.00 0.78 H new ATOM 0 HG CYS A 35 68.289 6.784 -9.605 1.00 1.27 H new ATOM 535 N ILE A 36 63.922 4.628 -6.710 1.00 0.57 N ATOM 536 CA ILE A 36 62.606 4.788 -6.027 1.00 0.57 C ATOM 537 C ILE A 36 62.632 6.004 -5.100 1.00 0.50 C ATOM 538 O ILE A 36 63.662 6.608 -4.877 1.00 0.60 O ATOM 539 CB ILE A 36 62.414 3.503 -5.221 1.00 0.63 C ATOM 540 CG1 ILE A 36 63.354 3.509 -4.014 1.00 0.60 C ATOM 541 CG2 ILE A 36 62.733 2.297 -6.106 1.00 0.72 C ATOM 542 CD1 ILE A 36 62.998 2.346 -3.084 1.00 0.75 C ATOM 0 H ILE A 36 64.721 4.494 -6.090 1.00 0.57 H new ATOM 0 HA ILE A 36 61.794 4.948 -6.736 1.00 0.57 H new ATOM 0 HB ILE A 36 61.382 3.442 -4.876 1.00 0.63 H new ATOM 0 HG12 ILE A 36 64.389 3.420 -4.345 1.00 0.60 H new ATOM 0 HG13 ILE A 36 63.270 4.455 -3.479 1.00 0.60 H new ATOM 0 HG21 ILE A 36 62.597 1.379 -5.534 1.00 0.72 H new ATOM 0 HG22 ILE A 36 62.064 2.290 -6.967 1.00 0.72 H new ATOM 0 HG23 ILE A 36 63.766 2.361 -6.449 1.00 0.72 H new ATOM 0 HD11 ILE A 36 63.668 2.350 -2.224 1.00 0.75 H new ATOM 0 HD12 ILE A 36 61.968 2.455 -2.743 1.00 0.75 H new ATOM 0 HD13 ILE A 36 63.104 1.404 -3.622 1.00 0.75 H new ATOM 554 N SER A 37 61.503 6.367 -4.559 1.00 0.54 N ATOM 555 CA SER A 37 61.455 7.543 -3.645 1.00 0.50 C ATOM 556 C SER A 37 61.658 7.095 -2.196 1.00 0.48 C ATOM 557 O SER A 37 61.168 6.063 -1.782 1.00 0.60 O ATOM 558 CB SER A 37 60.060 8.136 -3.834 1.00 0.55 C ATOM 559 OG SER A 37 60.177 9.459 -4.342 1.00 1.02 O ATOM 0 H SER A 37 60.609 5.899 -4.710 1.00 0.54 H new ATOM 0 HA SER A 37 62.238 8.269 -3.865 1.00 0.50 H new ATOM 0 HB2 SER A 37 59.480 7.520 -4.522 1.00 0.55 H new ATOM 0 HB3 SER A 37 59.524 8.145 -2.885 1.00 0.55 H new ATOM 0 HG SER A 37 59.284 9.842 -4.466 1.00 1.02 H new ATOM 565 N THR A 38 62.375 7.861 -1.421 1.00 0.48 N ATOM 566 CA THR A 38 62.607 7.476 0.000 1.00 0.53 C ATOM 567 C THR A 38 61.291 7.043 0.650 1.00 0.53 C ATOM 568 O THR A 38 61.235 6.065 1.369 1.00 0.59 O ATOM 569 CB THR A 38 63.148 8.740 0.671 1.00 0.64 C ATOM 570 OG1 THR A 38 62.498 9.879 0.126 1.00 0.62 O ATOM 571 CG2 THR A 38 64.654 8.843 0.427 1.00 0.85 C ATOM 0 H THR A 38 62.810 8.737 -1.710 1.00 0.48 H new ATOM 0 HA THR A 38 63.299 6.639 0.094 1.00 0.53 H new ATOM 0 HB THR A 38 62.958 8.693 1.743 1.00 0.64 H new ATOM 0 HG1 THR A 38 62.843 10.689 0.556 1.00 0.62 H new ATOM 0 HG21 THR A 38 65.039 9.744 0.905 1.00 0.85 H new ATOM 0 HG22 THR A 38 65.151 7.968 0.846 1.00 0.85 H new ATOM 0 HG23 THR A 38 64.847 8.891 -0.645 1.00 0.85 H new ATOM 579 N LYS A 39 60.231 7.764 0.404 1.00 0.60 N ATOM 580 CA LYS A 39 58.919 7.392 1.008 1.00 0.73 C ATOM 581 C LYS A 39 58.545 5.961 0.613 1.00 0.66 C ATOM 582 O LYS A 39 57.902 5.248 1.358 1.00 0.87 O ATOM 583 CB LYS A 39 57.917 8.389 0.426 1.00 0.90 C ATOM 584 CG LYS A 39 57.487 9.375 1.513 1.00 1.78 C ATOM 585 CD LYS A 39 56.014 9.142 1.860 1.00 2.12 C ATOM 586 CE LYS A 39 55.879 7.853 2.674 1.00 2.70 C ATOM 587 NZ LYS A 39 54.569 7.975 3.371 1.00 2.96 N ATOM 0 H LYS A 39 60.216 8.594 -0.189 1.00 0.60 H new ATOM 0 HA LYS A 39 58.940 7.427 2.097 1.00 0.73 H new ATOM 0 HB2 LYS A 39 58.366 8.926 -0.410 1.00 0.90 H new ATOM 0 HB3 LYS A 39 57.047 7.861 0.035 1.00 0.90 H new ATOM 0 HG2 LYS A 39 58.106 9.246 2.401 1.00 1.78 H new ATOM 0 HG3 LYS A 39 57.633 10.399 1.169 1.00 1.78 H new ATOM 0 HD2 LYS A 39 55.626 9.986 2.429 1.00 2.12 H new ATOM 0 HD3 LYS A 39 55.421 9.073 0.948 1.00 2.12 H new ATOM 0 HE2 LYS A 39 55.903 6.974 2.029 1.00 2.70 H new ATOM 0 HE3 LYS A 39 56.697 7.748 3.386 1.00 2.70 H new ATOM 0 HZ1 LYS A 39 54.404 7.128 3.951 1.00 2.96 H new ATOM 0 HZ2 LYS A 39 54.578 8.816 3.982 1.00 2.96 H new ATOM 0 HZ3 LYS A 39 53.809 8.066 2.667 1.00 2.96 H new ATOM 601 N GLU A 40 58.941 5.538 -0.555 1.00 0.52 N ATOM 602 CA GLU A 40 58.607 4.154 -0.999 1.00 0.56 C ATOM 603 C GLU A 40 59.593 3.151 -0.396 1.00 0.52 C ATOM 604 O GLU A 40 59.214 2.083 0.045 1.00 0.59 O ATOM 605 CB GLU A 40 58.734 4.189 -2.522 1.00 0.71 C ATOM 606 CG GLU A 40 57.728 5.190 -3.094 1.00 1.06 C ATOM 607 CD GLU A 40 57.779 5.149 -4.621 1.00 1.41 C ATOM 608 OE1 GLU A 40 58.848 4.898 -5.152 1.00 2.23 O ATOM 609 OE2 GLU A 40 56.746 5.370 -5.234 1.00 1.60 O ATOM 0 H GLU A 40 59.481 6.090 -1.222 1.00 0.52 H new ATOM 0 HA GLU A 40 57.612 3.845 -0.680 1.00 0.56 H new ATOM 0 HB2 GLU A 40 59.747 4.472 -2.807 1.00 0.71 H new ATOM 0 HB3 GLU A 40 58.552 3.197 -2.936 1.00 0.71 H new ATOM 0 HG2 GLU A 40 56.723 4.950 -2.747 1.00 1.06 H new ATOM 0 HG3 GLU A 40 57.957 6.195 -2.739 1.00 1.06 H new ATOM 616 N LEU A 41 60.855 3.483 -0.371 1.00 0.51 N ATOM 617 CA LEU A 41 61.857 2.542 0.208 1.00 0.54 C ATOM 618 C LEU A 41 61.372 2.030 1.566 1.00 0.56 C ATOM 619 O LEU A 41 61.569 0.883 1.915 1.00 0.70 O ATOM 620 CB LEU A 41 63.133 3.371 0.372 1.00 0.62 C ATOM 621 CG LEU A 41 64.104 2.632 1.293 1.00 0.64 C ATOM 622 CD1 LEU A 41 65.529 2.777 0.756 1.00 1.18 C ATOM 623 CD2 LEU A 41 64.028 3.231 2.699 1.00 1.40 C ATOM 0 H LEU A 41 61.235 4.361 -0.725 1.00 0.51 H new ATOM 0 HA LEU A 41 62.019 1.669 -0.424 1.00 0.54 H new ATOM 0 HB2 LEU A 41 63.596 3.543 -0.600 1.00 0.62 H new ATOM 0 HB3 LEU A 41 62.893 4.349 0.788 1.00 0.62 H new ATOM 0 HG LEU A 41 63.835 1.576 1.331 1.00 0.64 H new ATOM 0 HD11 LEU A 41 66.221 2.250 1.413 1.00 1.18 H new ATOM 0 HD12 LEU A 41 65.585 2.352 -0.246 1.00 1.18 H new ATOM 0 HD13 LEU A 41 65.798 3.833 0.718 1.00 1.18 H new ATOM 0 HD21 LEU A 41 64.720 2.705 3.357 1.00 1.40 H new ATOM 0 HD22 LEU A 41 64.297 4.287 2.660 1.00 1.40 H new ATOM 0 HD23 LEU A 41 63.013 3.129 3.084 1.00 1.40 H new ATOM 635 N GLY A 42 60.734 2.872 2.333 1.00 0.57 N ATOM 636 CA GLY A 42 60.233 2.430 3.665 1.00 0.60 C ATOM 637 C GLY A 42 59.325 1.213 3.485 1.00 0.55 C ATOM 638 O GLY A 42 59.583 0.150 4.014 1.00 0.57 O ATOM 0 H GLY A 42 60.539 3.844 2.095 1.00 0.57 H new ATOM 0 HA2 GLY A 42 61.070 2.180 4.317 1.00 0.60 H new ATOM 0 HA3 GLY A 42 59.684 3.239 4.147 1.00 0.60 H new ATOM 642 N LYS A 43 58.266 1.359 2.737 1.00 0.57 N ATOM 643 CA LYS A 43 57.347 0.207 2.517 1.00 0.58 C ATOM 644 C LYS A 43 58.124 -0.980 1.944 1.00 0.56 C ATOM 645 O LYS A 43 57.783 -2.125 2.163 1.00 0.60 O ATOM 646 CB LYS A 43 56.315 0.711 1.507 1.00 0.65 C ATOM 647 CG LYS A 43 55.539 1.883 2.111 1.00 0.99 C ATOM 648 CD LYS A 43 54.595 1.365 3.197 1.00 1.28 C ATOM 649 CE LYS A 43 53.159 1.366 2.668 1.00 1.53 C ATOM 650 NZ LYS A 43 52.467 2.436 3.439 1.00 1.86 N ATOM 0 H LYS A 43 57.998 2.225 2.269 1.00 0.57 H new ATOM 0 HA LYS A 43 56.879 -0.133 3.441 1.00 0.58 H new ATOM 0 HB2 LYS A 43 56.812 1.025 0.589 1.00 0.65 H new ATOM 0 HB3 LYS A 43 55.630 -0.093 1.239 1.00 0.65 H new ATOM 0 HG2 LYS A 43 56.231 2.612 2.533 1.00 0.99 H new ATOM 0 HG3 LYS A 43 54.971 2.395 1.335 1.00 0.99 H new ATOM 0 HD2 LYS A 43 54.884 0.357 3.494 1.00 1.28 H new ATOM 0 HD3 LYS A 43 54.667 1.992 4.086 1.00 1.28 H new ATOM 0 HE2 LYS A 43 53.132 1.570 1.598 1.00 1.53 H new ATOM 0 HE3 LYS A 43 52.681 0.398 2.820 1.00 1.53 H new ATOM 0 HZ1 LYS A 43 51.475 2.498 3.133 1.00 1.86 H new ATOM 0 HZ2 LYS A 43 52.503 2.211 4.454 1.00 1.86 H new ATOM 0 HZ3 LYS A 43 52.939 3.347 3.270 1.00 1.86 H new ATOM 664 N VAL A 44 59.173 -0.711 1.214 1.00 0.54 N ATOM 665 CA VAL A 44 59.981 -1.819 0.629 1.00 0.56 C ATOM 666 C VAL A 44 60.704 -2.581 1.745 1.00 0.59 C ATOM 667 O VAL A 44 60.704 -3.796 1.780 1.00 0.57 O ATOM 668 CB VAL A 44 60.980 -1.120 -0.305 1.00 0.59 C ATOM 669 CG1 VAL A 44 62.239 -1.977 -0.473 1.00 1.36 C ATOM 670 CG2 VAL A 44 60.329 -0.911 -1.674 1.00 1.36 C ATOM 0 H VAL A 44 59.505 0.229 0.998 1.00 0.54 H new ATOM 0 HA VAL A 44 59.375 -2.551 0.094 1.00 0.56 H new ATOM 0 HB VAL A 44 61.258 -0.159 0.129 1.00 0.59 H new ATOM 0 HG11 VAL A 44 62.938 -1.470 -1.137 1.00 1.36 H new ATOM 0 HG12 VAL A 44 62.708 -2.130 0.499 1.00 1.36 H new ATOM 0 HG13 VAL A 44 61.968 -2.942 -0.901 1.00 1.36 H new ATOM 0 HG21 VAL A 44 61.035 -0.415 -2.340 1.00 1.36 H new ATOM 0 HG22 VAL A 44 60.049 -1.877 -2.095 1.00 1.36 H new ATOM 0 HG23 VAL A 44 59.439 -0.292 -1.563 1.00 1.36 H new ATOM 680 N MET A 45 61.319 -1.877 2.655 1.00 0.74 N ATOM 681 CA MET A 45 62.042 -2.561 3.766 1.00 0.84 C ATOM 682 C MET A 45 61.046 -3.267 4.692 1.00 0.86 C ATOM 683 O MET A 45 61.370 -4.243 5.339 1.00 0.89 O ATOM 684 CB MET A 45 62.768 -1.442 4.512 1.00 0.96 C ATOM 685 CG MET A 45 63.834 -0.831 3.603 1.00 1.12 C ATOM 686 SD MET A 45 65.431 -1.620 3.928 1.00 1.48 S ATOM 687 CE MET A 45 66.170 -0.256 4.860 1.00 0.73 C ATOM 0 H MET A 45 61.353 -0.858 2.678 1.00 0.74 H new ATOM 0 HA MET A 45 62.731 -3.324 3.403 1.00 0.84 H new ATOM 0 HB2 MET A 45 62.057 -0.676 4.822 1.00 0.96 H new ATOM 0 HB3 MET A 45 63.229 -1.834 5.418 1.00 0.96 H new ATOM 0 HG2 MET A 45 63.556 -0.966 2.558 1.00 1.12 H new ATOM 0 HG3 MET A 45 63.905 0.242 3.778 1.00 1.12 H new ATOM 0 HE1 MET A 45 67.179 -0.530 5.167 1.00 0.73 H new ATOM 0 HE2 MET A 45 66.211 0.634 4.232 1.00 0.73 H new ATOM 0 HE3 MET A 45 65.566 -0.049 5.743 1.00 0.73 H new ATOM 697 N ARG A 46 59.837 -2.779 4.762 1.00 0.94 N ATOM 698 CA ARG A 46 58.824 -3.423 5.647 1.00 1.04 C ATOM 699 C ARG A 46 58.319 -4.723 5.017 1.00 1.00 C ATOM 700 O ARG A 46 57.841 -5.609 5.697 1.00 1.04 O ATOM 701 CB ARG A 46 57.690 -2.404 5.759 1.00 1.21 C ATOM 702 CG ARG A 46 58.230 -1.100 6.349 1.00 1.04 C ATOM 703 CD ARG A 46 57.587 -0.854 7.716 1.00 1.77 C ATOM 704 NE ARG A 46 56.243 -0.289 7.411 1.00 2.29 N ATOM 705 CZ ARG A 46 55.693 0.565 8.230 1.00 2.76 C ATOM 706 NH1 ARG A 46 56.380 1.586 8.667 1.00 3.45 N ATOM 707 NH2 ARG A 46 54.456 0.399 8.612 1.00 3.10 N ATOM 0 H ARG A 46 59.507 -1.964 4.246 1.00 0.94 H new ATOM 0 HA ARG A 46 59.235 -3.684 6.622 1.00 1.04 H new ATOM 0 HB2 ARG A 46 57.256 -2.218 4.777 1.00 1.21 H new ATOM 0 HB3 ARG A 46 56.894 -2.799 6.390 1.00 1.21 H new ATOM 0 HG2 ARG A 46 59.314 -1.155 6.450 1.00 1.04 H new ATOM 0 HG3 ARG A 46 58.014 -0.268 5.679 1.00 1.04 H new ATOM 0 HD2 ARG A 46 57.506 -1.779 8.287 1.00 1.77 H new ATOM 0 HD3 ARG A 46 58.181 -0.162 8.313 1.00 1.77 H new ATOM 0 HE ARG A 46 55.753 -0.570 6.562 1.00 2.29 H new ATOM 0 HH11 ARG A 46 57.347 1.716 8.368 1.00 3.45 H new ATOM 0 HH12 ARG A 46 55.950 2.254 9.307 1.00 3.45 H new ATOM 0 HH21 ARG A 46 53.919 -0.398 8.270 1.00 3.10 H new ATOM 0 HH22 ARG A 46 54.026 1.067 9.252 1.00 3.10 H new ATOM 721 N MET A 47 58.420 -4.845 3.721 1.00 0.98 N ATOM 722 CA MET A 47 57.945 -6.089 3.050 1.00 1.04 C ATOM 723 C MET A 47 58.979 -7.205 3.218 1.00 0.99 C ATOM 724 O MET A 47 58.662 -8.375 3.138 1.00 1.07 O ATOM 725 CB MET A 47 57.795 -5.712 1.577 1.00 1.19 C ATOM 726 CG MET A 47 56.313 -5.525 1.246 1.00 1.37 C ATOM 727 SD MET A 47 56.135 -4.259 -0.036 1.00 1.89 S ATOM 728 CE MET A 47 57.208 -5.033 -1.271 1.00 1.30 C ATOM 0 H MET A 47 58.811 -4.138 3.098 1.00 0.98 H new ATOM 0 HA MET A 47 57.010 -6.456 3.472 1.00 1.04 H new ATOM 0 HB2 MET A 47 58.344 -4.794 1.368 1.00 1.19 H new ATOM 0 HB3 MET A 47 58.224 -6.490 0.946 1.00 1.19 H new ATOM 0 HG2 MET A 47 55.884 -6.467 0.904 1.00 1.37 H new ATOM 0 HG3 MET A 47 55.764 -5.231 2.141 1.00 1.37 H new ATOM 0 HE1 MET A 47 56.967 -4.641 -2.259 1.00 1.30 H new ATOM 0 HE2 MET A 47 58.250 -4.813 -1.037 1.00 1.30 H new ATOM 0 HE3 MET A 47 57.054 -6.112 -1.261 1.00 1.30 H new ATOM 738 N LEU A 48 60.214 -6.852 3.449 1.00 0.93 N ATOM 739 CA LEU A 48 61.268 -7.893 3.622 1.00 0.98 C ATOM 740 C LEU A 48 61.358 -8.314 5.092 1.00 1.32 C ATOM 741 O LEU A 48 61.652 -9.451 5.405 1.00 1.80 O ATOM 742 CB LEU A 48 62.567 -7.221 3.175 1.00 1.21 C ATOM 743 CG LEU A 48 62.491 -6.906 1.682 1.00 1.28 C ATOM 744 CD1 LEU A 48 63.147 -5.551 1.411 1.00 2.11 C ATOM 745 CD2 LEU A 48 63.228 -7.993 0.894 1.00 1.86 C ATOM 0 H LEU A 48 60.539 -5.888 3.525 1.00 0.93 H new ATOM 0 HA LEU A 48 61.058 -8.794 3.046 1.00 0.98 H new ATOM 0 HB2 LEU A 48 62.729 -6.305 3.743 1.00 1.21 H new ATOM 0 HB3 LEU A 48 63.415 -7.875 3.377 1.00 1.21 H new ATOM 0 HG LEU A 48 61.447 -6.873 1.371 1.00 1.28 H new ATOM 0 HD11 LEU A 48 63.092 -5.327 0.346 1.00 2.11 H new ATOM 0 HD12 LEU A 48 62.625 -4.776 1.972 1.00 2.11 H new ATOM 0 HD13 LEU A 48 64.191 -5.584 1.722 1.00 2.11 H new ATOM 0 HD21 LEU A 48 63.175 -7.769 -0.171 1.00 1.86 H new ATOM 0 HD22 LEU A 48 64.272 -8.024 1.206 1.00 1.86 H new ATOM 0 HD23 LEU A 48 62.763 -8.960 1.086 1.00 1.86 H new ATOM 757 N GLY A 49 61.106 -7.407 5.995 1.00 1.36 N ATOM 758 CA GLY A 49 61.176 -7.757 7.442 1.00 1.95 C ATOM 759 C GLY A 49 61.531 -6.512 8.256 1.00 1.43 C ATOM 760 O GLY A 49 60.918 -6.222 9.263 1.00 1.92 O ATOM 0 H GLY A 49 60.855 -6.439 5.794 1.00 1.36 H new ATOM 0 HA2 GLY A 49 60.220 -8.161 7.775 1.00 1.95 H new ATOM 0 HA3 GLY A 49 61.924 -8.534 7.603 1.00 1.95 H new ATOM 764 N GLN A 50 62.519 -5.772 7.830 1.00 1.21 N ATOM 765 CA GLN A 50 62.910 -4.546 8.583 1.00 1.01 C ATOM 766 C GLN A 50 61.701 -3.620 8.745 1.00 1.02 C ATOM 767 O GLN A 50 60.978 -3.355 7.804 1.00 1.23 O ATOM 768 CB GLN A 50 63.986 -3.879 7.726 1.00 1.43 C ATOM 769 CG GLN A 50 65.362 -4.430 8.109 1.00 1.58 C ATOM 770 CD GLN A 50 65.946 -3.597 9.252 1.00 2.45 C ATOM 771 OE1 GLN A 50 66.204 -2.421 9.092 1.00 3.08 O ATOM 772 NE2 GLN A 50 66.167 -4.162 10.408 1.00 3.14 N ATOM 0 H GLN A 50 63.072 -5.963 6.994 1.00 1.21 H new ATOM 0 HA GLN A 50 63.273 -4.774 9.585 1.00 1.01 H new ATOM 0 HB2 GLN A 50 63.790 -4.064 6.670 1.00 1.43 H new ATOM 0 HB3 GLN A 50 63.962 -2.799 7.870 1.00 1.43 H new ATOM 0 HG2 GLN A 50 65.276 -5.473 8.413 1.00 1.58 H new ATOM 0 HG3 GLN A 50 66.029 -4.403 7.247 1.00 1.58 H new ATOM 0 HE21 GLN A 50 65.950 -5.150 10.543 1.00 3.14 H new ATOM 0 HE22 GLN A 50 66.556 -3.616 11.177 1.00 3.14 H new ATOM 781 N ASN A 51 61.475 -3.126 9.931 1.00 0.98 N ATOM 782 CA ASN A 51 60.312 -2.218 10.149 1.00 1.08 C ATOM 783 C ASN A 51 60.781 -0.897 10.766 1.00 0.93 C ATOM 784 O ASN A 51 60.431 -0.573 11.883 1.00 1.15 O ATOM 785 CB ASN A 51 59.399 -2.970 11.118 1.00 1.52 C ATOM 786 CG ASN A 51 58.757 -4.156 10.395 1.00 1.82 C ATOM 787 OD1 ASN A 51 58.048 -3.978 9.425 1.00 2.25 O ATOM 788 ND2 ASN A 51 58.975 -5.367 10.830 1.00 2.47 N ATOM 0 H ASN A 51 62.044 -3.311 10.757 1.00 0.98 H new ATOM 0 HA ASN A 51 59.801 -1.969 9.219 1.00 1.08 H new ATOM 0 HB2 ASN A 51 59.972 -3.320 11.977 1.00 1.52 H new ATOM 0 HB3 ASN A 51 58.627 -2.302 11.500 1.00 1.52 H new ATOM 0 HD21 ASN A 51 58.550 -6.164 10.355 1.00 2.47 H new ATOM 0 HD22 ASN A 51 59.570 -5.517 11.645 1.00 2.47 H new ATOM 795 N PRO A 52 61.562 -0.177 10.008 1.00 0.72 N ATOM 796 CA PRO A 52 62.089 1.127 10.477 1.00 0.80 C ATOM 797 C PRO A 52 60.983 2.187 10.457 1.00 0.80 C ATOM 798 O PRO A 52 60.031 2.091 9.708 1.00 0.80 O ATOM 799 CB PRO A 52 63.179 1.458 9.462 1.00 0.85 C ATOM 800 CG PRO A 52 62.796 0.713 8.222 1.00 0.79 C ATOM 801 CD PRO A 52 62.023 -0.507 8.655 1.00 0.71 C ATOM 0 HA PRO A 52 62.463 1.097 11.501 1.00 0.80 H new ATOM 0 HB2 PRO A 52 63.233 2.531 9.277 1.00 0.85 H new ATOM 0 HB3 PRO A 52 64.160 1.147 9.821 1.00 0.85 H new ATOM 0 HG2 PRO A 52 62.190 1.340 7.568 1.00 0.79 H new ATOM 0 HG3 PRO A 52 63.682 0.426 7.656 1.00 0.79 H new ATOM 0 HD2 PRO A 52 61.186 -0.706 7.986 1.00 0.71 H new ATOM 0 HD3 PRO A 52 62.651 -1.398 8.654 1.00 0.71 H new ATOM 809 N THR A 53 61.102 3.197 11.273 1.00 0.87 N ATOM 810 CA THR A 53 60.057 4.262 11.300 1.00 0.92 C ATOM 811 C THR A 53 60.304 5.273 10.176 1.00 0.82 C ATOM 812 O THR A 53 61.382 5.327 9.618 1.00 0.76 O ATOM 813 CB THR A 53 60.200 4.933 12.669 1.00 1.08 C ATOM 814 OG1 THR A 53 61.158 4.229 13.449 1.00 1.26 O ATOM 815 CG2 THR A 53 58.849 4.922 13.387 1.00 1.54 C ATOM 0 H THR A 53 61.877 3.332 11.923 1.00 0.87 H new ATOM 0 HA THR A 53 59.055 3.859 11.151 1.00 0.92 H new ATOM 0 HB THR A 53 60.531 5.963 12.533 1.00 1.08 H new ATOM 0 HG1 THR A 53 61.249 4.661 14.324 1.00 1.26 H new ATOM 0 HG21 THR A 53 58.951 5.400 14.361 1.00 1.54 H new ATOM 0 HG22 THR A 53 58.116 5.466 12.791 1.00 1.54 H new ATOM 0 HG23 THR A 53 58.516 3.893 13.521 1.00 1.54 H new ATOM 823 N PRO A 54 59.290 6.040 9.882 1.00 0.82 N ATOM 824 CA PRO A 54 59.392 7.062 8.811 1.00 0.75 C ATOM 825 C PRO A 54 60.246 8.244 9.279 1.00 0.73 C ATOM 826 O PRO A 54 61.199 8.630 8.631 1.00 0.69 O ATOM 827 CB PRO A 54 57.946 7.491 8.588 1.00 0.83 C ATOM 828 CG PRO A 54 57.247 7.192 9.876 1.00 0.94 C ATOM 829 CD PRO A 54 57.965 6.028 10.511 1.00 0.93 C ATOM 0 HA PRO A 54 59.865 6.687 7.904 1.00 0.75 H new ATOM 0 HB2 PRO A 54 57.883 8.551 8.342 1.00 0.83 H new ATOM 0 HB3 PRO A 54 57.496 6.944 7.759 1.00 0.83 H new ATOM 0 HG2 PRO A 54 57.264 8.061 10.534 1.00 0.94 H new ATOM 0 HG3 PRO A 54 56.200 6.948 9.698 1.00 0.94 H new ATOM 0 HD2 PRO A 54 58.036 6.145 11.592 1.00 0.93 H new ATOM 0 HD3 PRO A 54 57.444 5.089 10.325 1.00 0.93 H new ATOM 837 N GLU A 55 59.911 8.824 10.399 1.00 0.85 N ATOM 838 CA GLU A 55 60.702 9.981 10.906 1.00 0.87 C ATOM 839 C GLU A 55 62.150 9.559 11.174 1.00 0.84 C ATOM 840 O GLU A 55 63.037 10.383 11.275 1.00 0.82 O ATOM 841 CB GLU A 55 60.013 10.390 12.209 1.00 1.02 C ATOM 842 CG GLU A 55 60.563 11.738 12.676 1.00 1.48 C ATOM 843 CD GLU A 55 59.971 12.083 14.044 1.00 2.02 C ATOM 844 OE1 GLU A 55 60.424 11.515 15.023 1.00 2.57 O ATOM 845 OE2 GLU A 55 59.075 12.910 14.088 1.00 2.53 O ATOM 0 H GLU A 55 59.124 8.547 10.985 1.00 0.85 H new ATOM 0 HA GLU A 55 60.740 10.801 10.188 1.00 0.87 H new ATOM 0 HB2 GLU A 55 58.936 10.458 12.057 1.00 1.02 H new ATOM 0 HB3 GLU A 55 60.180 9.632 12.974 1.00 1.02 H new ATOM 0 HG2 GLU A 55 61.650 11.698 12.738 1.00 1.48 H new ATOM 0 HG3 GLU A 55 60.314 12.515 11.953 1.00 1.48 H new ATOM 852 N GLU A 56 62.394 8.283 11.292 1.00 0.88 N ATOM 853 CA GLU A 56 63.785 7.811 11.555 1.00 0.91 C ATOM 854 C GLU A 56 64.519 7.555 10.235 1.00 0.80 C ATOM 855 O GLU A 56 65.678 7.885 10.084 1.00 0.81 O ATOM 856 CB GLU A 56 63.619 6.508 12.338 1.00 1.00 C ATOM 857 CG GLU A 56 63.525 6.819 13.834 1.00 1.44 C ATOM 858 CD GLU A 56 64.581 6.013 14.590 1.00 1.39 C ATOM 859 OE1 GLU A 56 65.755 6.283 14.398 1.00 1.79 O ATOM 860 OE2 GLU A 56 64.197 5.140 15.351 1.00 2.00 O ATOM 0 H GLU A 56 61.692 7.547 11.218 1.00 0.88 H new ATOM 0 HA GLU A 56 64.372 8.546 12.105 1.00 0.91 H new ATOM 0 HB2 GLU A 56 62.722 5.985 12.008 1.00 1.00 H new ATOM 0 HB3 GLU A 56 64.463 5.846 12.146 1.00 1.00 H new ATOM 0 HG2 GLU A 56 63.675 7.885 14.005 1.00 1.44 H new ATOM 0 HG3 GLU A 56 62.530 6.574 14.205 1.00 1.44 H new ATOM 867 N LEU A 57 63.852 6.967 9.279 1.00 0.75 N ATOM 868 CA LEU A 57 64.512 6.691 7.971 1.00 0.70 C ATOM 869 C LEU A 57 65.042 7.990 7.360 1.00 0.67 C ATOM 870 O LEU A 57 66.230 8.163 7.179 1.00 0.71 O ATOM 871 CB LEU A 57 63.414 6.095 7.090 1.00 0.69 C ATOM 872 CG LEU A 57 63.392 4.574 7.255 1.00 1.00 C ATOM 873 CD1 LEU A 57 61.964 4.060 7.061 1.00 1.51 C ATOM 874 CD2 LEU A 57 64.310 3.935 6.211 1.00 1.41 C ATOM 0 H LEU A 57 62.880 6.666 9.347 1.00 0.75 H new ATOM 0 HA LEU A 57 65.363 6.018 8.074 1.00 0.70 H new ATOM 0 HB2 LEU A 57 62.446 6.515 7.364 1.00 0.69 H new ATOM 0 HB3 LEU A 57 63.590 6.355 6.046 1.00 0.69 H new ATOM 0 HG LEU A 57 63.740 4.312 8.254 1.00 1.00 H new ATOM 0 HD11 LEU A 57 61.948 2.976 7.178 1.00 1.51 H new ATOM 0 HD12 LEU A 57 61.309 4.515 7.804 1.00 1.51 H new ATOM 0 HD13 LEU A 57 61.616 4.322 6.062 1.00 1.51 H new ATOM 0 HD21 LEU A 57 64.295 2.851 6.328 1.00 1.41 H new ATOM 0 HD22 LEU A 57 63.962 4.197 5.212 1.00 1.41 H new ATOM 0 HD23 LEU A 57 65.328 4.301 6.349 1.00 1.41 H new ATOM 886 N GLN A 58 64.166 8.903 7.041 1.00 0.68 N ATOM 887 CA GLN A 58 64.616 10.192 6.441 1.00 0.72 C ATOM 888 C GLN A 58 65.820 10.744 7.207 1.00 0.71 C ATOM 889 O GLN A 58 66.638 11.461 6.664 1.00 0.79 O ATOM 890 CB GLN A 58 63.417 11.131 6.578 1.00 0.79 C ATOM 891 CG GLN A 58 63.212 11.891 5.266 1.00 1.09 C ATOM 892 CD GLN A 58 62.331 11.064 4.328 1.00 1.67 C ATOM 893 OE1 GLN A 58 62.152 9.880 4.531 1.00 2.37 O ATOM 894 NE2 GLN A 58 61.769 11.643 3.303 1.00 2.20 N ATOM 0 H GLN A 58 63.158 8.813 7.170 1.00 0.68 H new ATOM 0 HA GLN A 58 64.929 10.076 5.403 1.00 0.72 H new ATOM 0 HB2 GLN A 58 62.521 10.561 6.824 1.00 0.79 H new ATOM 0 HB3 GLN A 58 63.583 11.833 7.395 1.00 0.79 H new ATOM 0 HG2 GLN A 58 62.746 12.857 5.462 1.00 1.09 H new ATOM 0 HG3 GLN A 58 64.175 12.091 4.795 1.00 1.09 H new ATOM 0 HE21 GLN A 58 61.920 12.637 3.133 1.00 2.20 H new ATOM 0 HE22 GLN A 58 61.179 11.101 2.672 1.00 2.20 H new ATOM 903 N GLU A 59 65.936 10.418 8.466 1.00 0.70 N ATOM 904 CA GLU A 59 67.088 10.928 9.264 1.00 0.72 C ATOM 905 C GLU A 59 68.407 10.560 8.580 1.00 0.73 C ATOM 906 O GLU A 59 69.395 11.257 8.699 1.00 0.75 O ATOM 907 CB GLU A 59 66.972 10.229 10.619 1.00 0.75 C ATOM 908 CG GLU A 59 67.728 11.035 11.678 1.00 1.37 C ATOM 909 CD GLU A 59 66.725 11.720 12.609 1.00 1.66 C ATOM 910 OE1 GLU A 59 65.755 12.263 12.106 1.00 2.02 O ATOM 911 OE2 GLU A 59 66.946 11.690 13.809 1.00 2.42 O ATOM 0 H GLU A 59 65.284 9.822 8.976 1.00 0.70 H new ATOM 0 HA GLU A 59 67.074 12.013 9.364 1.00 0.72 H new ATOM 0 HB2 GLU A 59 65.924 10.132 10.901 1.00 0.75 H new ATOM 0 HB3 GLU A 59 67.380 9.220 10.555 1.00 0.75 H new ATOM 0 HG2 GLU A 59 68.383 10.379 12.251 1.00 1.37 H new ATOM 0 HG3 GLU A 59 68.363 11.780 11.199 1.00 1.37 H new ATOM 918 N MET A 60 68.431 9.468 7.865 1.00 0.79 N ATOM 919 CA MET A 60 69.687 9.055 7.175 1.00 0.84 C ATOM 920 C MET A 60 69.693 9.574 5.734 1.00 0.82 C ATOM 921 O MET A 60 70.593 10.278 5.323 1.00 0.96 O ATOM 922 CB MET A 60 69.665 7.527 7.193 1.00 0.93 C ATOM 923 CG MET A 60 69.709 7.031 8.641 1.00 1.27 C ATOM 924 SD MET A 60 70.455 5.382 8.691 1.00 1.65 S ATOM 925 CE MET A 60 69.002 4.456 8.141 1.00 0.97 C ATOM 0 H MET A 60 67.636 8.844 7.729 1.00 0.79 H new ATOM 0 HA MET A 60 70.576 9.456 7.661 1.00 0.84 H new ATOM 0 HB2 MET A 60 68.765 7.160 6.699 1.00 0.93 H new ATOM 0 HB3 MET A 60 70.516 7.134 6.637 1.00 0.93 H new ATOM 0 HG2 MET A 60 70.286 7.722 9.256 1.00 1.27 H new ATOM 0 HG3 MET A 60 68.702 6.999 9.057 1.00 1.27 H new ATOM 0 HE1 MET A 60 69.242 3.394 8.099 1.00 0.97 H new ATOM 0 HE2 MET A 60 68.182 4.615 8.842 1.00 0.97 H new ATOM 0 HE3 MET A 60 68.705 4.800 7.150 1.00 0.97 H new ATOM 935 N ILE A 61 68.697 9.230 4.965 1.00 0.76 N ATOM 936 CA ILE A 61 68.648 9.704 3.551 1.00 0.78 C ATOM 937 C ILE A 61 69.045 11.180 3.476 1.00 0.77 C ATOM 938 O ILE A 61 69.912 11.562 2.716 1.00 0.82 O ATOM 939 CB ILE A 61 67.194 9.515 3.121 1.00 0.81 C ATOM 940 CG1 ILE A 61 66.866 8.020 3.078 1.00 0.90 C ATOM 941 CG2 ILE A 61 66.990 10.119 1.730 1.00 0.89 C ATOM 942 CD1 ILE A 61 65.545 7.766 3.806 1.00 0.98 C ATOM 0 H ILE A 61 67.915 8.642 5.253 1.00 0.76 H new ATOM 0 HA ILE A 61 69.337 9.158 2.906 1.00 0.78 H new ATOM 0 HB ILE A 61 66.537 10.013 3.834 1.00 0.81 H new ATOM 0 HG12 ILE A 61 66.794 7.682 2.044 1.00 0.90 H new ATOM 0 HG13 ILE A 61 67.667 7.448 3.546 1.00 0.90 H new ATOM 0 HG21 ILE A 61 65.953 9.984 1.423 1.00 0.89 H new ATOM 0 HG22 ILE A 61 67.225 11.183 1.757 1.00 0.89 H new ATOM 0 HG23 ILE A 61 67.647 9.621 1.017 1.00 0.89 H new ATOM 0 HD11 ILE A 61 65.311 6.702 3.775 1.00 0.98 H new ATOM 0 HD12 ILE A 61 65.633 8.088 4.843 1.00 0.98 H new ATOM 0 HD13 ILE A 61 64.747 8.327 3.319 1.00 0.98 H new ATOM 954 N ASP A 62 68.416 12.013 4.259 1.00 0.82 N ATOM 955 CA ASP A 62 68.758 13.465 4.235 1.00 0.90 C ATOM 956 C ASP A 62 70.277 13.649 4.170 1.00 0.85 C ATOM 957 O ASP A 62 70.772 14.630 3.653 1.00 0.91 O ATOM 958 CB ASP A 62 68.207 14.024 5.547 1.00 1.03 C ATOM 959 CG ASP A 62 68.660 15.474 5.717 1.00 1.58 C ATOM 960 OD1 ASP A 62 69.843 15.684 5.931 1.00 2.06 O ATOM 961 OD2 ASP A 62 67.818 16.352 5.629 1.00 2.24 O ATOM 0 H ASP A 62 67.680 11.752 4.915 1.00 0.82 H new ATOM 0 HA ASP A 62 68.338 13.974 3.367 1.00 0.90 H new ATOM 0 HB2 ASP A 62 67.118 13.970 5.548 1.00 1.03 H new ATOM 0 HB3 ASP A 62 68.557 13.422 6.386 1.00 1.03 H new ATOM 966 N GLU A 63 71.019 12.709 4.690 1.00 0.84 N ATOM 967 CA GLU A 63 72.505 12.827 4.659 1.00 0.91 C ATOM 968 C GLU A 63 73.081 11.938 3.553 1.00 1.01 C ATOM 969 O GLU A 63 74.163 12.175 3.054 1.00 1.32 O ATOM 970 CB GLU A 63 72.968 12.346 6.034 1.00 0.99 C ATOM 971 CG GLU A 63 72.220 13.114 7.125 1.00 1.35 C ATOM 972 CD GLU A 63 73.107 14.240 7.657 1.00 1.55 C ATOM 973 OE1 GLU A 63 74.179 14.434 7.108 1.00 2.00 O ATOM 974 OE2 GLU A 63 72.700 14.891 8.606 1.00 2.14 O ATOM 0 H GLU A 63 70.660 11.864 5.135 1.00 0.84 H new ATOM 0 HA GLU A 63 72.837 13.844 4.452 1.00 0.91 H new ATOM 0 HB2 GLU A 63 72.784 11.277 6.137 1.00 0.99 H new ATOM 0 HB3 GLU A 63 74.042 12.497 6.140 1.00 0.99 H new ATOM 0 HG2 GLU A 63 71.293 13.525 6.725 1.00 1.35 H new ATOM 0 HG3 GLU A 63 71.945 12.439 7.936 1.00 1.35 H new ATOM 981 N VAL A 64 72.366 10.917 3.169 1.00 0.92 N ATOM 982 CA VAL A 64 72.873 10.014 2.096 1.00 1.07 C ATOM 983 C VAL A 64 72.502 10.571 0.720 1.00 1.13 C ATOM 984 O VAL A 64 73.322 10.635 -0.176 1.00 1.54 O ATOM 985 CB VAL A 64 72.172 8.677 2.340 1.00 1.23 C ATOM 986 CG1 VAL A 64 72.566 7.687 1.243 1.00 2.24 C ATOM 987 CG2 VAL A 64 72.595 8.124 3.703 1.00 1.42 C ATOM 0 H VAL A 64 71.453 10.668 3.551 1.00 0.92 H new ATOM 0 HA VAL A 64 73.958 9.915 2.117 1.00 1.07 H new ATOM 0 HB VAL A 64 71.092 8.823 2.325 1.00 1.23 H new ATOM 0 HG11 VAL A 64 72.067 6.734 1.417 1.00 2.24 H new ATOM 0 HG12 VAL A 64 72.267 8.082 0.272 1.00 2.24 H new ATOM 0 HG13 VAL A 64 73.646 7.539 1.257 1.00 2.24 H new ATOM 0 HG21 VAL A 64 72.097 7.171 3.879 1.00 1.42 H new ATOM 0 HG22 VAL A 64 73.675 7.977 3.717 1.00 1.42 H new ATOM 0 HG23 VAL A 64 72.315 8.830 4.485 1.00 1.42 H new ATOM 997 N ASP A 65 71.275 10.976 0.544 1.00 1.00 N ATOM 998 CA ASP A 65 70.855 11.531 -0.774 1.00 1.14 C ATOM 999 C ASP A 65 70.901 13.060 -0.739 1.00 1.45 C ATOM 1000 O ASP A 65 70.005 13.730 -1.213 1.00 1.74 O ATOM 1001 CB ASP A 65 69.419 11.041 -0.972 1.00 1.21 C ATOM 1002 CG ASP A 65 69.364 10.095 -2.173 1.00 2.09 C ATOM 1003 OD1 ASP A 65 70.050 9.086 -2.139 1.00 2.63 O ATOM 1004 OD2 ASP A 65 68.639 10.395 -3.106 1.00 2.83 O ATOM 0 H ASP A 65 70.545 10.947 1.255 1.00 1.00 H new ATOM 0 HA ASP A 65 71.509 11.211 -1.585 1.00 1.14 H new ATOM 0 HB2 ASP A 65 69.072 10.528 -0.075 1.00 1.21 H new ATOM 0 HB3 ASP A 65 68.753 11.889 -1.132 1.00 1.21 H new ATOM 1043 N SER A 69 68.106 13.594 -4.688 1.00 1.42 N ATOM 1044 CA SER A 69 66.742 14.191 -4.585 1.00 1.79 C ATOM 1045 C SER A 69 65.816 13.258 -3.799 1.00 1.42 C ATOM 1046 O SER A 69 64.679 13.042 -4.167 1.00 1.97 O ATOM 1047 CB SER A 69 66.258 14.334 -6.028 1.00 2.79 C ATOM 1048 OG SER A 69 66.131 15.714 -6.346 1.00 3.72 O ATOM 0 HA SER A 69 66.750 15.148 -4.063 1.00 1.79 H new ATOM 0 HB2 SER A 69 66.962 13.855 -6.709 1.00 2.79 H new ATOM 0 HB3 SER A 69 65.300 13.830 -6.154 1.00 2.79 H new ATOM 0 HG SER A 69 65.822 15.809 -7.271 1.00 3.72 H new ATOM 1054 N GLY A 70 66.294 12.704 -2.719 1.00 1.01 N ATOM 1055 CA GLY A 70 65.442 11.786 -1.913 1.00 1.07 C ATOM 1056 C GLY A 70 65.141 10.525 -2.723 1.00 0.84 C ATOM 1057 O GLY A 70 64.126 9.884 -2.539 1.00 0.87 O ATOM 0 H GLY A 70 67.238 12.848 -2.360 1.00 1.01 H new ATOM 0 HA2 GLY A 70 65.950 11.522 -0.985 1.00 1.07 H new ATOM 0 HA3 GLY A 70 64.513 12.284 -1.637 1.00 1.07 H new ATOM 1061 N THR A 71 66.018 10.164 -3.620 1.00 0.70 N ATOM 1062 CA THR A 71 65.783 8.944 -4.445 1.00 0.55 C ATOM 1063 C THR A 71 66.945 7.961 -4.277 1.00 0.54 C ATOM 1064 O THR A 71 68.099 8.330 -4.358 1.00 0.72 O ATOM 1065 CB THR A 71 65.711 9.447 -5.888 1.00 0.60 C ATOM 1066 OG1 THR A 71 66.946 10.059 -6.236 1.00 0.83 O ATOM 1067 CG2 THR A 71 64.578 10.466 -6.019 1.00 0.81 C ATOM 0 H THR A 71 66.887 10.661 -3.817 1.00 0.70 H new ATOM 0 HA THR A 71 64.875 8.417 -4.152 1.00 0.55 H new ATOM 0 HB THR A 71 65.520 8.608 -6.557 1.00 0.60 H new ATOM 0 HG1 THR A 71 67.657 9.715 -5.655 1.00 0.83 H new ATOM 0 HG21 THR A 71 64.528 10.824 -7.047 1.00 0.81 H new ATOM 0 HG22 THR A 71 63.632 9.995 -5.752 1.00 0.81 H new ATOM 0 HG23 THR A 71 64.766 11.307 -5.351 1.00 0.81 H new ATOM 1075 N VAL A 72 66.648 6.712 -4.044 1.00 0.52 N ATOM 1076 CA VAL A 72 67.739 5.708 -3.871 1.00 0.65 C ATOM 1077 C VAL A 72 67.785 4.741 -5.051 1.00 0.56 C ATOM 1078 O VAL A 72 66.769 4.316 -5.565 1.00 0.57 O ATOM 1079 CB VAL A 72 67.411 4.940 -2.587 1.00 0.92 C ATOM 1080 CG1 VAL A 72 67.902 5.736 -1.383 1.00 1.52 C ATOM 1081 CG2 VAL A 72 65.900 4.716 -2.470 1.00 1.23 C ATOM 0 H VAL A 72 65.700 6.343 -3.966 1.00 0.52 H new ATOM 0 HA VAL A 72 68.711 6.199 -3.817 1.00 0.65 H new ATOM 0 HB VAL A 72 67.908 3.971 -2.618 1.00 0.92 H new ATOM 0 HG11 VAL A 72 67.670 5.192 -0.468 1.00 1.52 H new ATOM 0 HG12 VAL A 72 68.980 5.879 -1.457 1.00 1.52 H new ATOM 0 HG13 VAL A 72 67.408 6.707 -1.363 1.00 1.52 H new ATOM 0 HG21 VAL A 72 65.683 4.169 -1.552 1.00 1.23 H new ATOM 0 HG22 VAL A 72 65.390 5.679 -2.447 1.00 1.23 H new ATOM 0 HG23 VAL A 72 65.550 4.140 -3.327 1.00 1.23 H new ATOM 1091 N ASP A 73 68.964 4.375 -5.467 1.00 0.64 N ATOM 1092 CA ASP A 73 69.096 3.415 -6.595 1.00 0.70 C ATOM 1093 C ASP A 73 69.607 2.080 -6.052 1.00 0.70 C ATOM 1094 O ASP A 73 69.663 1.873 -4.855 1.00 0.71 O ATOM 1095 CB ASP A 73 70.121 4.044 -7.540 1.00 0.85 C ATOM 1096 CG ASP A 73 69.853 3.573 -8.971 1.00 1.25 C ATOM 1097 OD1 ASP A 73 69.246 2.526 -9.125 1.00 1.72 O ATOM 1098 OD2 ASP A 73 70.258 4.269 -9.887 1.00 1.91 O ATOM 0 H ASP A 73 69.846 4.701 -5.072 1.00 0.64 H new ATOM 0 HA ASP A 73 68.152 3.226 -7.106 1.00 0.70 H new ATOM 0 HB2 ASP A 73 70.061 5.131 -7.487 1.00 0.85 H new ATOM 0 HB3 ASP A 73 71.130 3.765 -7.237 1.00 0.85 H new ATOM 1103 N PHE A 74 69.983 1.173 -6.905 1.00 0.81 N ATOM 1104 CA PHE A 74 70.490 -0.136 -6.405 1.00 0.87 C ATOM 1105 C PHE A 74 71.784 0.075 -5.617 1.00 0.76 C ATOM 1106 O PHE A 74 72.205 -0.772 -4.854 1.00 0.74 O ATOM 1107 CB PHE A 74 70.754 -0.969 -7.660 1.00 1.04 C ATOM 1108 CG PHE A 74 70.524 -2.429 -7.353 1.00 1.34 C ATOM 1109 CD1 PHE A 74 69.241 -2.976 -7.471 1.00 2.11 C ATOM 1110 CD2 PHE A 74 71.595 -3.236 -6.949 1.00 2.16 C ATOM 1111 CE1 PHE A 74 69.028 -4.330 -7.186 1.00 3.02 C ATOM 1112 CE2 PHE A 74 71.382 -4.589 -6.664 1.00 3.14 C ATOM 1113 CZ PHE A 74 70.098 -5.137 -6.782 1.00 3.42 C ATOM 0 H PHE A 74 69.963 1.277 -7.919 1.00 0.81 H new ATOM 0 HA PHE A 74 69.783 -0.628 -5.737 1.00 0.87 H new ATOM 0 HB2 PHE A 74 70.096 -0.648 -8.467 1.00 1.04 H new ATOM 0 HB3 PHE A 74 71.777 -0.815 -8.003 1.00 1.04 H new ATOM 0 HD1 PHE A 74 68.415 -2.353 -7.782 1.00 2.11 H new ATOM 0 HD2 PHE A 74 72.585 -2.814 -6.858 1.00 2.16 H new ATOM 0 HE1 PHE A 74 68.038 -4.752 -7.278 1.00 3.02 H new ATOM 0 HE2 PHE A 74 72.208 -5.211 -6.353 1.00 3.14 H new ATOM 0 HZ PHE A 74 69.934 -6.181 -6.561 1.00 3.42 H new ATOM 1123 N ASP A 75 72.413 1.203 -5.791 1.00 0.79 N ATOM 1124 CA ASP A 75 73.678 1.475 -5.051 1.00 0.78 C ATOM 1125 C ASP A 75 73.369 2.092 -3.684 1.00 0.71 C ATOM 1126 O ASP A 75 74.005 1.786 -2.697 1.00 0.67 O ATOM 1127 CB ASP A 75 74.442 2.467 -5.926 1.00 0.96 C ATOM 1128 CG ASP A 75 75.877 1.975 -6.122 1.00 1.50 C ATOM 1129 OD1 ASP A 75 76.534 1.715 -5.128 1.00 2.18 O ATOM 1130 OD2 ASP A 75 76.295 1.867 -7.264 1.00 1.99 O ATOM 0 H ASP A 75 72.106 1.950 -6.414 1.00 0.79 H new ATOM 0 HA ASP A 75 74.252 0.567 -4.867 1.00 0.78 H new ATOM 0 HB2 ASP A 75 73.947 2.572 -6.892 1.00 0.96 H new ATOM 0 HB3 ASP A 75 74.445 3.452 -5.460 1.00 0.96 H new ATOM 1135 N GLU A 76 72.394 2.959 -3.621 1.00 0.74 N ATOM 1136 CA GLU A 76 72.048 3.594 -2.316 1.00 0.72 C ATOM 1137 C GLU A 76 71.265 2.611 -1.441 1.00 0.61 C ATOM 1138 O GLU A 76 71.611 2.370 -0.301 1.00 0.60 O ATOM 1139 CB GLU A 76 71.181 4.800 -2.681 1.00 0.82 C ATOM 1140 CG GLU A 76 71.909 5.660 -3.716 1.00 0.96 C ATOM 1141 CD GLU A 76 71.397 7.100 -3.636 1.00 1.36 C ATOM 1142 OE1 GLU A 76 70.395 7.389 -4.271 1.00 2.01 O ATOM 1143 OE2 GLU A 76 72.015 7.889 -2.941 1.00 2.14 O ATOM 0 H GLU A 76 71.824 3.254 -4.414 1.00 0.74 H new ATOM 0 HA GLU A 76 72.932 3.886 -1.750 1.00 0.72 H new ATOM 0 HB2 GLU A 76 70.224 4.465 -3.080 1.00 0.82 H new ATOM 0 HB3 GLU A 76 70.966 5.389 -1.790 1.00 0.82 H new ATOM 0 HG2 GLU A 76 72.983 5.634 -3.534 1.00 0.96 H new ATOM 0 HG3 GLU A 76 71.745 5.260 -4.717 1.00 0.96 H new ATOM 1150 N PHE A 77 70.213 2.041 -1.964 1.00 0.60 N ATOM 1151 CA PHE A 77 69.411 1.075 -1.159 1.00 0.54 C ATOM 1152 C PHE A 77 70.333 0.056 -0.481 1.00 0.48 C ATOM 1153 O PHE A 77 70.393 -0.033 0.730 1.00 0.55 O ATOM 1154 CB PHE A 77 68.498 0.381 -2.169 1.00 0.61 C ATOM 1155 CG PHE A 77 67.668 -0.665 -1.466 1.00 0.67 C ATOM 1156 CD1 PHE A 77 67.139 -0.403 -0.197 1.00 1.52 C ATOM 1157 CD2 PHE A 77 67.425 -1.898 -2.084 1.00 1.30 C ATOM 1158 CE1 PHE A 77 66.369 -1.373 0.456 1.00 1.78 C ATOM 1159 CE2 PHE A 77 66.655 -2.869 -1.432 1.00 1.38 C ATOM 1160 CZ PHE A 77 66.127 -2.606 -0.162 1.00 1.25 C ATOM 0 H PHE A 77 69.875 2.202 -2.913 1.00 0.60 H new ATOM 0 HA PHE A 77 68.845 1.567 -0.368 1.00 0.54 H new ATOM 0 HB2 PHE A 77 67.848 1.112 -2.650 1.00 0.61 H new ATOM 0 HB3 PHE A 77 69.094 -0.082 -2.956 1.00 0.61 H new ATOM 0 HD1 PHE A 77 67.325 0.548 0.279 1.00 1.52 H new ATOM 0 HD2 PHE A 77 67.832 -2.100 -3.064 1.00 1.30 H new ATOM 0 HE1 PHE A 77 65.962 -1.170 1.436 1.00 1.78 H new ATOM 0 HE2 PHE A 77 66.468 -3.820 -1.908 1.00 1.38 H new ATOM 0 HZ PHE A 77 65.533 -3.355 0.341 1.00 1.25 H new ATOM 1170 N LEU A 78 71.050 -0.714 -1.253 1.00 0.46 N ATOM 1171 CA LEU A 78 71.966 -1.727 -0.653 1.00 0.49 C ATOM 1172 C LEU A 78 72.784 -1.098 0.477 1.00 0.48 C ATOM 1173 O LEU A 78 72.869 -1.632 1.565 1.00 0.54 O ATOM 1174 CB LEU A 78 72.879 -2.162 -1.801 1.00 0.56 C ATOM 1175 CG LEU A 78 72.048 -2.871 -2.870 1.00 0.78 C ATOM 1176 CD1 LEU A 78 72.976 -3.453 -3.938 1.00 1.70 C ATOM 1177 CD2 LEU A 78 71.244 -4.000 -2.223 1.00 0.70 C ATOM 0 H LEU A 78 71.042 -0.686 -2.273 1.00 0.46 H new ATOM 0 HA LEU A 78 71.426 -2.569 -0.220 1.00 0.49 H new ATOM 0 HB2 LEU A 78 73.380 -1.294 -2.230 1.00 0.56 H new ATOM 0 HB3 LEU A 78 73.657 -2.828 -1.429 1.00 0.56 H new ATOM 0 HG LEU A 78 71.367 -2.157 -3.333 1.00 0.78 H new ATOM 0 HD11 LEU A 78 72.382 -3.958 -4.700 1.00 1.70 H new ATOM 0 HD12 LEU A 78 73.549 -2.649 -4.399 1.00 1.70 H new ATOM 0 HD13 LEU A 78 73.658 -4.167 -3.477 1.00 1.70 H new ATOM 0 HD21 LEU A 78 70.651 -4.507 -2.984 1.00 0.70 H new ATOM 0 HD22 LEU A 78 71.926 -4.713 -1.760 1.00 0.70 H new ATOM 0 HD23 LEU A 78 70.582 -3.586 -1.463 1.00 0.70 H new ATOM 1189 N VAL A 79 73.385 0.033 0.229 1.00 0.46 N ATOM 1190 CA VAL A 79 74.195 0.693 1.294 1.00 0.51 C ATOM 1191 C VAL A 79 73.328 0.934 2.533 1.00 0.53 C ATOM 1192 O VAL A 79 73.784 0.830 3.653 1.00 0.64 O ATOM 1193 CB VAL A 79 74.643 2.022 0.688 1.00 0.54 C ATOM 1194 CG1 VAL A 79 75.507 2.779 1.698 1.00 0.67 C ATOM 1195 CG2 VAL A 79 75.458 1.755 -0.578 1.00 0.62 C ATOM 0 H VAL A 79 73.351 0.528 -0.662 1.00 0.46 H new ATOM 0 HA VAL A 79 75.043 0.085 1.607 1.00 0.51 H new ATOM 0 HB VAL A 79 73.767 2.620 0.439 1.00 0.54 H new ATOM 0 HG11 VAL A 79 75.826 3.727 1.265 1.00 0.67 H new ATOM 0 HG12 VAL A 79 74.928 2.969 2.602 1.00 0.67 H new ATOM 0 HG13 VAL A 79 76.383 2.181 1.948 1.00 0.67 H new ATOM 0 HG21 VAL A 79 75.778 2.703 -1.011 1.00 0.62 H new ATOM 0 HG22 VAL A 79 76.334 1.156 -0.327 1.00 0.62 H new ATOM 0 HG23 VAL A 79 74.844 1.216 -1.299 1.00 0.62 H new ATOM 1205 N MET A 80 72.079 1.254 2.335 1.00 0.52 N ATOM 1206 CA MET A 80 71.178 1.501 3.497 1.00 0.60 C ATOM 1207 C MET A 80 70.799 0.175 4.160 1.00 0.62 C ATOM 1208 O MET A 80 70.610 0.101 5.357 1.00 0.71 O ATOM 1209 CB MET A 80 69.941 2.174 2.902 1.00 0.66 C ATOM 1210 CG MET A 80 70.365 3.398 2.089 1.00 1.11 C ATOM 1211 SD MET A 80 69.702 4.895 2.862 1.00 1.23 S ATOM 1212 CE MET A 80 68.728 5.468 1.449 1.00 0.86 C ATOM 0 H MET A 80 71.643 1.355 1.419 1.00 0.52 H new ATOM 0 HA MET A 80 71.649 2.117 4.263 1.00 0.60 H new ATOM 0 HB2 MET A 80 69.402 1.471 2.266 1.00 0.66 H new ATOM 0 HB3 MET A 80 69.258 2.472 3.698 1.00 0.66 H new ATOM 0 HG2 MET A 80 71.452 3.454 2.036 1.00 1.11 H new ATOM 0 HG3 MET A 80 70.000 3.312 1.065 1.00 1.11 H new ATOM 0 HE1 MET A 80 68.757 6.557 1.404 1.00 0.86 H new ATOM 0 HE2 MET A 80 69.144 5.056 0.530 1.00 0.86 H new ATOM 0 HE3 MET A 80 67.695 5.137 1.561 1.00 0.86 H new ATOM 1222 N MET A 81 70.686 -0.872 3.390 1.00 0.61 N ATOM 1223 CA MET A 81 70.318 -2.192 3.978 1.00 0.72 C ATOM 1224 C MET A 81 71.431 -2.685 4.907 1.00 0.79 C ATOM 1225 O MET A 81 71.228 -2.871 6.090 1.00 0.91 O ATOM 1226 CB MET A 81 70.164 -3.130 2.782 1.00 0.75 C ATOM 1227 CG MET A 81 68.733 -3.672 2.739 1.00 1.01 C ATOM 1228 SD MET A 81 68.752 -5.449 3.083 1.00 1.71 S ATOM 1229 CE MET A 81 67.192 -5.519 3.998 1.00 1.66 C ATOM 0 H MET A 81 70.832 -0.871 2.381 1.00 0.61 H new ATOM 0 HA MET A 81 69.407 -2.139 4.574 1.00 0.72 H new ATOM 0 HB2 MET A 81 70.391 -2.598 1.858 1.00 0.75 H new ATOM 0 HB3 MET A 81 70.874 -3.954 2.858 1.00 0.75 H new ATOM 0 HG2 MET A 81 68.114 -3.155 3.473 1.00 1.01 H new ATOM 0 HG3 MET A 81 68.291 -3.485 1.761 1.00 1.01 H new ATOM 0 HE1 MET A 81 67.001 -6.545 4.313 1.00 1.66 H new ATOM 0 HE2 MET A 81 67.256 -4.876 4.875 1.00 1.66 H new ATOM 0 HE3 MET A 81 66.379 -5.179 3.357 1.00 1.66 H new ATOM 1239 N VAL A 82 72.606 -2.895 4.381 1.00 0.78 N ATOM 1240 CA VAL A 82 73.730 -3.374 5.235 1.00 0.90 C ATOM 1241 C VAL A 82 73.845 -2.507 6.491 1.00 0.94 C ATOM 1242 O VAL A 82 74.375 -2.928 7.502 1.00 1.13 O ATOM 1243 CB VAL A 82 74.979 -3.226 4.366 1.00 0.98 C ATOM 1244 CG1 VAL A 82 74.855 -4.130 3.138 1.00 1.83 C ATOM 1245 CG2 VAL A 82 75.114 -1.769 3.917 1.00 1.38 C ATOM 0 H VAL A 82 72.837 -2.756 3.397 1.00 0.78 H new ATOM 0 HA VAL A 82 73.586 -4.401 5.570 1.00 0.90 H new ATOM 0 HB VAL A 82 75.860 -3.513 4.940 1.00 0.98 H new ATOM 0 HG11 VAL A 82 75.745 -4.025 2.518 1.00 1.83 H new ATOM 0 HG12 VAL A 82 74.756 -5.167 3.458 1.00 1.83 H new ATOM 0 HG13 VAL A 82 73.975 -3.843 2.562 1.00 1.83 H new ATOM 0 HG21 VAL A 82 76.004 -1.660 3.297 1.00 1.38 H new ATOM 0 HG22 VAL A 82 74.234 -1.483 3.342 1.00 1.38 H new ATOM 0 HG23 VAL A 82 75.201 -1.125 4.792 1.00 1.38 H new ATOM 1255 N ARG A 83 73.353 -1.300 6.437 1.00 0.84 N ATOM 1256 CA ARG A 83 73.433 -0.407 7.628 1.00 0.93 C ATOM 1257 C ARG A 83 72.414 -0.839 8.685 1.00 0.93 C ATOM 1258 O ARG A 83 72.765 -1.172 9.800 1.00 1.23 O ATOM 1259 CB ARG A 83 73.099 0.988 7.100 1.00 0.95 C ATOM 1260 CG ARG A 83 73.243 2.012 8.228 1.00 1.53 C ATOM 1261 CD ARG A 83 74.194 3.127 7.787 1.00 1.50 C ATOM 1262 NE ARG A 83 74.450 3.922 9.020 1.00 1.75 N ATOM 1263 CZ ARG A 83 75.299 3.487 9.912 1.00 2.02 C ATOM 1264 NH1 ARG A 83 74.908 2.644 10.829 1.00 2.58 N ATOM 1265 NH2 ARG A 83 76.538 3.895 9.886 1.00 2.44 N ATOM 0 H ARG A 83 72.899 -0.893 5.619 1.00 0.84 H new ATOM 0 HA ARG A 83 74.414 -0.440 8.102 1.00 0.93 H new ATOM 0 HB2 ARG A 83 73.764 1.245 6.275 1.00 0.95 H new ATOM 0 HB3 ARG A 83 72.082 1.005 6.707 1.00 0.95 H new ATOM 0 HG2 ARG A 83 72.268 2.430 8.481 1.00 1.53 H new ATOM 0 HG3 ARG A 83 73.625 1.528 9.127 1.00 1.53 H new ATOM 0 HD2 ARG A 83 75.120 2.719 7.381 1.00 1.50 H new ATOM 0 HD3 ARG A 83 73.747 3.742 7.006 1.00 1.50 H new ATOM 0 HE ARG A 83 73.963 4.806 9.168 1.00 1.75 H new ATOM 0 HH11 ARG A 83 73.939 2.325 10.849 1.00 2.58 H new ATOM 0 HH12 ARG A 83 75.571 2.304 11.526 1.00 2.58 H new ATOM 0 HH21 ARG A 83 76.843 4.553 9.169 1.00 2.44 H new ATOM 0 HH22 ARG A 83 77.201 3.556 10.582 1.00 2.44 H new ATOM 1279 N CYS A 84 71.155 -0.836 8.345 1.00 0.81 N ATOM 1280 CA CYS A 84 70.115 -1.246 9.332 1.00 0.94 C ATOM 1281 C CYS A 84 69.586 -2.643 8.991 1.00 1.01 C ATOM 1282 O CYS A 84 68.742 -2.805 8.132 1.00 1.67 O ATOM 1283 CB CYS A 84 69.006 -0.204 9.195 1.00 1.20 C ATOM 1284 SG CYS A 84 69.326 1.169 10.331 1.00 1.56 S ATOM 0 H CYS A 84 70.801 -0.568 7.427 1.00 0.81 H new ATOM 0 HA CYS A 84 70.505 -1.293 10.349 1.00 0.94 H new ATOM 0 HB2 CYS A 84 68.960 0.162 8.169 1.00 1.20 H new ATOM 0 HB3 CYS A 84 68.039 -0.655 9.416 1.00 1.20 H new ATOM 0 HG CYS A 84 68.384 2.058 10.214 1.00 1.56 H new ATOM 1290 N MET A 85 70.074 -3.651 9.661 1.00 1.25 N ATOM 1291 CA MET A 85 69.601 -5.036 9.378 1.00 1.43 C ATOM 1292 C MET A 85 69.787 -5.919 10.616 1.00 1.78 C ATOM 1293 O MET A 85 70.488 -6.909 10.584 1.00 2.66 O ATOM 1294 CB MET A 85 70.481 -5.528 8.230 1.00 1.49 C ATOM 1295 CG MET A 85 71.943 -5.188 8.525 1.00 1.71 C ATOM 1296 SD MET A 85 72.983 -6.621 8.152 1.00 1.93 S ATOM 1297 CE MET A 85 72.460 -6.841 6.433 1.00 1.59 C ATOM 0 H MET A 85 70.780 -3.575 10.393 1.00 1.25 H new ATOM 0 HA MET A 85 68.542 -5.068 9.121 1.00 1.43 H new ATOM 0 HB2 MET A 85 70.365 -6.605 8.105 1.00 1.49 H new ATOM 0 HB3 MET A 85 70.170 -5.063 7.294 1.00 1.49 H new ATOM 0 HG2 MET A 85 72.256 -4.332 7.927 1.00 1.71 H new ATOM 0 HG3 MET A 85 72.058 -4.905 9.571 1.00 1.71 H new ATOM 0 HE1 MET A 85 73.324 -7.098 5.820 1.00 1.59 H new ATOM 0 HE2 MET A 85 71.723 -7.642 6.377 1.00 1.59 H new ATOM 0 HE3 MET A 85 72.018 -5.915 6.066 1.00 1.59 H new