USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 610 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 35 CYS SG : rot 80:sc= 0.754 USER MOD Set 1.2: A 69 SER OG : rot 180:sc= 0.0287 USER MOD Set 1.3: A 71 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 45 MET CE :methyl 174:sc= -0.465 (180deg=-0.0181) USER MOD Set 2.2: A 50 GLN : amide:sc= -1.73 K(o=-2.6,f=-12!) USER MOD Set 2.3: A 81 MET CE :methyl -179:sc= -0.41 (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 X(o=0,f=-0.38) USER MOD Single : A 13 THR OG1 : rot -101:sc= -0.27 USER MOD Single : A 16 GLN : amide:sc= -0.286 X(o=-0.29,f=-0.087) USER MOD Single : A 17 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0238) USER MOD Single : A 18 ASN : amide:sc= -0.535 K(o=-0.53,f=-3.2!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.267 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0888) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -0.0102 X(o=-0.01,f=-0.01) USER MOD Single : A 53 THR OG1 : rot -160:sc= -1.19 USER MOD Single : A 58 GLN : amide:sc= -1.87 K(o=-1.9,f=-0.57) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 MET CE :methyl -142:sc= -0.675 (180deg=-1.05) USER MOD Single : A 84 CYS SG : rot 180:sc= 0 USER MOD Single : A 85 MET CE :methyl -173:sc= -0.271 (180deg=-0.345) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.397 -1.673 8.723 1.00 1.29 N ATOM 64 CA TYR A 5 77.609 -1.538 7.465 1.00 1.15 C ATOM 65 C TYR A 5 78.190 -0.419 6.595 1.00 1.04 C ATOM 66 O TYR A 5 78.297 -0.550 5.391 1.00 1.02 O ATOM 67 CB TYR A 5 76.193 -1.187 7.920 1.00 1.16 C ATOM 68 CG TYR A 5 75.582 -2.377 8.621 1.00 1.39 C ATOM 69 CD1 TYR A 5 74.983 -3.399 7.874 1.00 1.89 C ATOM 70 CD2 TYR A 5 75.615 -2.460 10.018 1.00 1.97 C ATOM 71 CE1 TYR A 5 74.419 -4.503 8.524 1.00 2.12 C ATOM 72 CE2 TYR A 5 75.051 -3.564 10.668 1.00 2.21 C ATOM 73 CZ TYR A 5 74.453 -4.585 9.921 1.00 1.97 C ATOM 74 OH TYR A 5 73.896 -5.674 10.561 1.00 2.28 O ATOM 0 HA TYR A 5 77.629 -2.448 6.865 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.217 -0.329 8.591 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.583 -0.904 7.062 1.00 1.16 H new ATOM 0 HD1 TYR A 5 74.956 -3.335 6.796 1.00 1.89 H new ATOM 0 HD2 TYR A 5 76.076 -1.672 10.595 1.00 1.97 H new ATOM 0 HE1 TYR A 5 73.958 -5.291 7.948 1.00 2.12 H new ATOM 0 HE2 TYR A 5 75.077 -3.628 11.746 1.00 2.21 H new ATOM 0 HH TYR A 5 74.006 -5.575 11.530 1.00 2.28 H new ATOM 84 N LYS A 6 78.567 0.678 7.193 1.00 1.08 N ATOM 85 CA LYS A 6 79.143 1.800 6.397 1.00 1.15 C ATOM 86 C LYS A 6 80.344 1.304 5.589 1.00 1.34 C ATOM 87 O LYS A 6 80.651 1.820 4.533 1.00 1.48 O ATOM 88 CB LYS A 6 79.578 2.839 7.430 1.00 1.28 C ATOM 89 CG LYS A 6 78.534 3.955 7.505 1.00 1.93 C ATOM 90 CD LYS A 6 78.639 4.664 8.858 1.00 2.17 C ATOM 91 CE LYS A 6 77.342 4.461 9.644 1.00 3.13 C ATOM 92 NZ LYS A 6 77.702 4.747 11.061 1.00 3.45 N ATOM 0 H LYS A 6 78.501 0.846 8.197 1.00 1.08 H new ATOM 0 HA LYS A 6 78.429 2.214 5.685 1.00 1.15 H new ATOM 0 HB2 LYS A 6 79.694 2.369 8.407 1.00 1.28 H new ATOM 0 HB3 LYS A 6 80.549 3.253 7.158 1.00 1.28 H new ATOM 0 HG2 LYS A 6 78.690 4.668 6.696 1.00 1.93 H new ATOM 0 HG3 LYS A 6 77.534 3.541 7.376 1.00 1.93 H new ATOM 0 HD2 LYS A 6 79.484 4.270 9.422 1.00 2.17 H new ATOM 0 HD3 LYS A 6 78.824 5.728 8.709 1.00 2.17 H new ATOM 0 HE2 LYS A 6 76.558 5.132 9.293 1.00 3.13 H new ATOM 0 HE3 LYS A 6 76.966 3.444 9.530 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 76.862 4.629 11.663 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 78.445 4.088 11.370 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 78.050 5.724 11.140 1.00 3.45 H new ATOM 106 N ALA A 7 81.022 0.301 6.077 1.00 1.45 N ATOM 107 CA ALA A 7 82.200 -0.234 5.336 1.00 1.74 C ATOM 108 C ALA A 7 81.737 -1.274 4.313 1.00 1.74 C ATOM 109 O ALA A 7 82.185 -1.293 3.183 1.00 1.92 O ATOM 110 CB ALA A 7 83.079 -0.885 6.404 1.00 1.95 C ATOM 0 H ALA A 7 80.811 -0.171 6.956 1.00 1.45 H new ATOM 0 HA ALA A 7 82.737 0.541 4.789 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.970 -1.304 5.936 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.373 -0.136 7.139 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.521 -1.680 6.899 1.00 1.95 H new ATOM 116 N ALA A 8 80.838 -2.136 4.702 1.00 1.60 N ATOM 117 CA ALA A 8 80.337 -3.172 3.757 1.00 1.68 C ATOM 118 C ALA A 8 79.777 -2.507 2.498 1.00 1.49 C ATOM 119 O ALA A 8 79.820 -3.061 1.417 1.00 1.62 O ATOM 120 CB ALA A 8 79.224 -3.894 4.518 1.00 1.71 C ATOM 0 H ALA A 8 80.428 -2.167 5.636 1.00 1.60 H new ATOM 0 HA ALA A 8 81.123 -3.855 3.436 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.801 -4.676 3.888 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.633 -4.340 5.425 1.00 1.71 H new ATOM 0 HB3 ALA A 8 78.444 -3.181 4.785 1.00 1.71 H new ATOM 126 N VAL A 9 79.250 -1.321 2.632 1.00 1.25 N ATOM 127 CA VAL A 9 78.684 -0.616 1.447 1.00 1.20 C ATOM 128 C VAL A 9 79.802 -0.244 0.469 1.00 1.40 C ATOM 129 O VAL A 9 79.733 -0.539 -0.708 1.00 1.41 O ATOM 130 CB VAL A 9 78.026 0.641 2.015 1.00 1.13 C ATOM 131 CG1 VAL A 9 77.319 1.398 0.891 1.00 1.83 C ATOM 132 CG2 VAL A 9 77.004 0.243 3.081 1.00 1.52 C ATOM 0 H VAL A 9 79.187 -0.809 3.512 1.00 1.25 H new ATOM 0 HA VAL A 9 77.975 -1.234 0.896 1.00 1.20 H new ATOM 0 HB VAL A 9 78.788 1.280 2.461 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.849 2.295 1.295 1.00 1.83 H new ATOM 0 HG12 VAL A 9 78.046 1.681 0.130 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.557 0.759 0.445 1.00 1.83 H new ATOM 0 HG21 VAL A 9 76.534 1.139 3.487 1.00 1.52 H new ATOM 0 HG22 VAL A 9 76.242 -0.396 2.634 1.00 1.52 H new ATOM 0 HG23 VAL A 9 77.506 -0.298 3.883 1.00 1.52 H new ATOM 142 N GLU A 10 80.830 0.403 0.946 1.00 1.64 N ATOM 143 CA GLU A 10 81.948 0.793 0.040 1.00 1.94 C ATOM 144 C GLU A 10 82.414 -0.417 -0.774 1.00 1.97 C ATOM 145 O GLU A 10 82.823 -0.293 -1.912 1.00 2.19 O ATOM 146 CB GLU A 10 83.063 1.275 0.970 1.00 2.23 C ATOM 147 CG GLU A 10 82.729 2.677 1.482 1.00 2.75 C ATOM 148 CD GLU A 10 83.981 3.308 2.098 1.00 3.11 C ATOM 149 OE1 GLU A 10 84.948 2.590 2.292 1.00 3.35 O ATOM 150 OE2 GLU A 10 83.950 4.498 2.365 1.00 3.61 O ATOM 0 H GLU A 10 80.944 0.678 1.922 1.00 1.64 H new ATOM 0 HA GLU A 10 81.652 1.562 -0.674 1.00 1.94 H new ATOM 0 HB2 GLU A 10 83.175 0.587 1.808 1.00 2.23 H new ATOM 0 HB3 GLU A 10 84.015 1.287 0.439 1.00 2.23 H new ATOM 0 HG2 GLU A 10 82.362 3.296 0.664 1.00 2.75 H new ATOM 0 HG3 GLU A 10 81.933 2.624 2.224 1.00 2.75 H new ATOM 157 N GLN A 11 82.355 -1.588 -0.200 1.00 1.87 N ATOM 158 CA GLN A 11 82.792 -2.803 -0.941 1.00 2.00 C ATOM 159 C GLN A 11 82.117 -2.855 -2.314 1.00 1.46 C ATOM 160 O GLN A 11 82.595 -3.496 -3.230 1.00 1.69 O ATOM 161 CB GLN A 11 82.340 -3.979 -0.075 1.00 2.54 C ATOM 162 CG GLN A 11 83.566 -4.728 0.452 1.00 3.27 C ATOM 163 CD GLN A 11 84.183 -3.944 1.611 1.00 3.83 C ATOM 164 OE1 GLN A 11 84.892 -2.981 1.398 1.00 4.41 O ATOM 165 NE2 GLN A 11 83.943 -4.319 2.838 1.00 3.95 N ATOM 0 H GLN A 11 82.023 -1.755 0.750 1.00 1.87 H new ATOM 0 HA GLN A 11 83.868 -2.817 -1.116 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.735 -3.620 0.757 1.00 2.54 H new ATOM 0 HB3 GLN A 11 81.712 -4.653 -0.658 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.280 -5.726 0.785 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.298 -4.856 -0.345 1.00 3.27 H new ATOM 0 HE21 GLN A 11 83.348 -5.128 3.017 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.351 -3.803 3.618 1.00 3.95 H new ATOM 174 N LEU A 12 81.009 -2.181 -2.466 1.00 1.14 N ATOM 175 CA LEU A 12 80.306 -2.188 -3.780 1.00 1.23 C ATOM 176 C LEU A 12 81.066 -1.324 -4.790 1.00 1.75 C ATOM 177 O LEU A 12 81.567 -0.267 -4.463 1.00 2.52 O ATOM 178 CB LEU A 12 78.926 -1.595 -3.495 1.00 1.10 C ATOM 179 CG LEU A 12 78.260 -2.375 -2.361 1.00 1.16 C ATOM 180 CD1 LEU A 12 77.192 -1.504 -1.700 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.608 -3.639 -2.928 1.00 1.62 C ATOM 0 H LEU A 12 80.561 -1.626 -1.737 1.00 1.14 H new ATOM 0 HA LEU A 12 80.238 -3.189 -4.207 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.019 -0.544 -3.222 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.308 -1.637 -4.392 1.00 1.10 H new ATOM 0 HG LEU A 12 79.011 -2.652 -1.621 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.718 -2.061 -0.892 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.655 -0.603 -1.297 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.440 -1.226 -2.439 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.133 -4.197 -2.121 1.00 1.62 H new ATOM 0 HD22 LEU A 12 76.858 -3.361 -3.668 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.369 -4.261 -3.399 1.00 1.62 H new ATOM 193 N THR A 13 81.155 -1.767 -6.013 1.00 1.74 N ATOM 194 CA THR A 13 81.884 -0.971 -7.043 1.00 2.37 C ATOM 195 C THR A 13 81.101 0.299 -7.384 1.00 2.28 C ATOM 196 O THR A 13 79.886 0.301 -7.410 1.00 1.84 O ATOM 197 CB THR A 13 81.970 -1.891 -8.262 1.00 2.87 C ATOM 198 OG1 THR A 13 80.694 -2.464 -8.511 1.00 2.80 O ATOM 199 CG2 THR A 13 82.987 -3.002 -7.995 1.00 3.47 C ATOM 0 H THR A 13 80.755 -2.645 -6.345 1.00 1.74 H new ATOM 0 HA THR A 13 82.868 -0.653 -6.700 1.00 2.37 H new ATOM 0 HB THR A 13 82.286 -1.314 -9.131 1.00 2.87 H new ATOM 0 HG1 THR A 13 80.675 -3.381 -8.167 1.00 2.80 H new ATOM 0 HG21 THR A 13 83.047 -3.657 -8.864 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.966 -2.561 -7.804 1.00 3.47 H new ATOM 0 HG23 THR A 13 82.674 -3.581 -7.126 1.00 3.47 H new ATOM 207 N GLU A 14 81.786 1.379 -7.645 1.00 2.79 N ATOM 208 CA GLU A 14 81.075 2.645 -7.984 1.00 2.85 C ATOM 209 C GLU A 14 80.050 2.389 -9.092 1.00 2.54 C ATOM 210 O GLU A 14 78.945 2.893 -9.056 1.00 2.21 O ATOM 211 CB GLU A 14 82.167 3.599 -8.469 1.00 3.57 C ATOM 212 CG GLU A 14 82.849 3.012 -9.706 1.00 3.91 C ATOM 213 CD GLU A 14 83.973 3.946 -10.160 1.00 4.24 C ATOM 214 OE1 GLU A 14 83.666 5.046 -10.589 1.00 4.48 O ATOM 215 OE2 GLU A 14 85.122 3.545 -10.069 1.00 4.66 O ATOM 0 H GLU A 14 82.804 1.440 -7.638 1.00 2.79 H new ATOM 0 HA GLU A 14 80.530 3.055 -7.134 1.00 2.85 H new ATOM 0 HB2 GLU A 14 81.735 4.571 -8.706 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.900 3.760 -7.679 1.00 3.57 H new ATOM 0 HG2 GLU A 14 83.251 2.025 -9.479 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.122 2.883 -10.508 1.00 3.91 H new ATOM 222 N GLU A 15 80.406 1.605 -10.072 1.00 2.73 N ATOM 223 CA GLU A 15 79.449 1.315 -11.175 1.00 2.59 C ATOM 224 C GLU A 15 78.168 0.702 -10.604 1.00 2.19 C ATOM 225 O GLU A 15 77.092 0.868 -11.145 1.00 2.08 O ATOM 226 CB GLU A 15 80.172 0.315 -12.077 1.00 3.01 C ATOM 227 CG GLU A 15 80.369 -1.003 -11.325 1.00 3.67 C ATOM 228 CD GLU A 15 79.189 -1.933 -11.608 1.00 4.32 C ATOM 229 OE1 GLU A 15 78.179 -1.446 -12.088 1.00 4.98 O ATOM 230 OE2 GLU A 15 79.316 -3.117 -11.342 1.00 4.51 O ATOM 0 H GLU A 15 81.317 1.154 -10.156 1.00 2.73 H new ATOM 0 HA GLU A 15 79.158 2.212 -11.721 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.594 0.145 -12.985 1.00 3.01 H new ATOM 0 HB3 GLU A 15 81.137 0.718 -12.384 1.00 3.01 H new ATOM 0 HG2 GLU A 15 81.301 -1.476 -11.636 1.00 3.67 H new ATOM 0 HG3 GLU A 15 80.449 -0.815 -10.254 1.00 3.67 H new ATOM 237 N GLN A 16 78.275 0.002 -9.506 1.00 2.04 N ATOM 238 CA GLN A 16 77.063 -0.613 -8.893 1.00 1.73 C ATOM 239 C GLN A 16 76.300 0.444 -8.092 1.00 1.35 C ATOM 240 O GLN A 16 75.139 0.704 -8.337 1.00 1.17 O ATOM 241 CB GLN A 16 77.594 -1.708 -7.968 1.00 1.74 C ATOM 242 CG GLN A 16 76.418 -2.464 -7.344 1.00 2.16 C ATOM 243 CD GLN A 16 76.333 -3.865 -7.952 1.00 2.30 C ATOM 244 OE1 GLN A 16 75.286 -4.280 -8.407 1.00 3.06 O ATOM 245 NE2 GLN A 16 77.400 -4.616 -7.978 1.00 2.19 N ATOM 0 H GLN A 16 79.148 -0.170 -9.008 1.00 2.04 H new ATOM 0 HA GLN A 16 76.376 -1.015 -9.638 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.227 -2.397 -8.528 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.214 -1.269 -7.186 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.547 -2.532 -6.264 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.489 -1.922 -7.520 1.00 2.16 H new ATOM 0 HE21 GLN A 16 78.279 -4.267 -7.596 1.00 2.19 H new ATOM 0 HE22 GLN A 16 77.355 -5.552 -8.381 1.00 2.19 H new ATOM 254 N LYS A 17 76.948 1.061 -7.141 1.00 1.41 N ATOM 255 CA LYS A 17 76.264 2.109 -6.333 1.00 1.21 C ATOM 256 C LYS A 17 75.761 3.222 -7.254 1.00 1.08 C ATOM 257 O LYS A 17 74.848 3.952 -6.923 1.00 0.97 O ATOM 258 CB LYS A 17 77.339 2.641 -5.383 1.00 1.52 C ATOM 259 CG LYS A 17 76.940 2.337 -3.937 1.00 2.28 C ATOM 260 CD LYS A 17 78.142 1.759 -3.187 1.00 2.64 C ATOM 261 CE LYS A 17 78.785 2.852 -2.330 1.00 2.74 C ATOM 262 NZ LYS A 17 79.737 3.546 -3.242 1.00 2.91 N ATOM 0 H LYS A 17 77.921 0.884 -6.889 1.00 1.41 H new ATOM 0 HA LYS A 17 75.401 1.724 -5.790 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.300 2.180 -5.610 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.460 3.716 -5.520 1.00 1.52 H new ATOM 0 HG2 LYS A 17 76.594 3.246 -3.445 1.00 2.28 H new ATOM 0 HG3 LYS A 17 76.111 1.629 -3.918 1.00 2.28 H new ATOM 0 HD2 LYS A 17 77.825 0.928 -2.557 1.00 2.64 H new ATOM 0 HD3 LYS A 17 78.870 1.363 -3.895 1.00 2.64 H new ATOM 0 HE2 LYS A 17 78.035 3.542 -1.942 1.00 2.74 H new ATOM 0 HE3 LYS A 17 79.302 2.426 -1.470 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 80.278 4.254 -2.706 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 80.390 2.851 -3.656 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 79.208 4.019 -4.002 1.00 2.91 H new ATOM 276 N ASN A 18 76.351 3.351 -8.411 1.00 1.19 N ATOM 277 CA ASN A 18 75.909 4.411 -9.362 1.00 1.13 C ATOM 278 C ASN A 18 74.528 4.067 -9.925 1.00 0.92 C ATOM 279 O ASN A 18 73.623 4.877 -9.912 1.00 0.77 O ATOM 280 CB ASN A 18 76.957 4.407 -10.475 1.00 1.38 C ATOM 281 CG ASN A 18 78.052 5.424 -10.153 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.952 6.158 -9.190 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.101 5.502 -10.925 1.00 2.51 N ATOM 0 H ASN A 18 77.121 2.768 -8.739 1.00 1.19 H new ATOM 0 HA ASN A 18 75.826 5.388 -8.885 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.390 3.412 -10.577 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.490 4.651 -11.429 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.836 6.179 -10.720 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.186 4.886 -11.734 1.00 2.51 H new ATOM 290 N GLU A 19 74.361 2.870 -10.418 1.00 1.02 N ATOM 291 CA GLU A 19 73.037 2.476 -10.978 1.00 0.98 C ATOM 292 C GLU A 19 71.930 2.780 -9.966 1.00 0.83 C ATOM 293 O GLU A 19 70.855 3.224 -10.321 1.00 0.82 O ATOM 294 CB GLU A 19 73.142 0.971 -11.222 1.00 1.25 C ATOM 295 CG GLU A 19 73.169 0.696 -12.727 1.00 1.54 C ATOM 296 CD GLU A 19 73.531 -0.770 -12.971 1.00 2.01 C ATOM 297 OE1 GLU A 19 73.558 -1.521 -12.011 1.00 2.48 O ATOM 298 OE2 GLU A 19 73.775 -1.117 -14.115 1.00 2.60 O ATOM 0 H GLU A 19 75.082 2.150 -10.457 1.00 1.02 H new ATOM 0 HA GLU A 19 72.794 3.019 -11.891 1.00 0.98 H new ATOM 0 HB2 GLU A 19 74.045 0.579 -10.754 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.297 0.458 -10.763 1.00 1.25 H new ATOM 0 HG2 GLU A 19 72.197 0.919 -13.166 1.00 1.54 H new ATOM 0 HG3 GLU A 19 73.895 1.347 -13.213 1.00 1.54 H new ATOM 305 N PHE A 20 72.184 2.545 -8.708 1.00 0.83 N ATOM 306 CA PHE A 20 71.146 2.823 -7.674 1.00 0.78 C ATOM 307 C PHE A 20 70.870 4.326 -7.601 1.00 0.69 C ATOM 308 O PHE A 20 69.753 4.750 -7.381 1.00 0.74 O ATOM 309 CB PHE A 20 71.746 2.321 -6.359 1.00 0.94 C ATOM 310 CG PHE A 20 72.093 0.855 -6.484 1.00 1.20 C ATOM 311 CD1 PHE A 20 71.420 0.048 -7.411 1.00 1.96 C ATOM 312 CD2 PHE A 20 73.089 0.302 -5.669 1.00 2.07 C ATOM 313 CE1 PHE A 20 71.744 -1.309 -7.523 1.00 2.88 C ATOM 314 CE2 PHE A 20 73.413 -1.055 -5.782 1.00 2.93 C ATOM 315 CZ PHE A 20 72.741 -1.861 -6.709 1.00 3.19 C ATOM 0 H PHE A 20 73.064 2.173 -8.351 1.00 0.83 H new ATOM 0 HA PHE A 20 70.198 2.334 -7.897 1.00 0.78 H new ATOM 0 HB2 PHE A 20 72.638 2.896 -6.112 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.037 2.469 -5.545 1.00 0.94 H new ATOM 0 HD1 PHE A 20 70.651 0.473 -8.039 1.00 1.96 H new ATOM 0 HD2 PHE A 20 73.607 0.923 -4.953 1.00 2.07 H new ATOM 0 HE1 PHE A 20 71.225 -1.931 -8.237 1.00 2.88 H new ATOM 0 HE2 PHE A 20 74.182 -1.481 -5.154 1.00 2.93 H new ATOM 0 HZ PHE A 20 72.991 -2.908 -6.796 1.00 3.19 H new ATOM 325 N LYS A 21 71.876 5.135 -7.789 1.00 0.73 N ATOM 326 CA LYS A 21 71.659 6.610 -7.734 1.00 0.83 C ATOM 327 C LYS A 21 70.479 6.991 -8.627 1.00 0.81 C ATOM 328 O LYS A 21 69.518 7.587 -8.182 1.00 0.97 O ATOM 329 CB LYS A 21 72.955 7.227 -8.259 1.00 1.00 C ATOM 330 CG LYS A 21 73.185 8.576 -7.575 1.00 1.37 C ATOM 331 CD LYS A 21 73.752 9.574 -8.586 1.00 1.81 C ATOM 332 CE LYS A 21 72.748 10.709 -8.800 1.00 2.52 C ATOM 333 NZ LYS A 21 73.137 11.759 -7.818 1.00 3.32 N ATOM 0 H LYS A 21 72.835 4.842 -7.977 1.00 0.73 H new ATOM 0 HA LYS A 21 71.428 6.960 -6.728 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.794 6.559 -8.064 1.00 1.00 H new ATOM 0 HB3 LYS A 21 72.897 7.359 -9.339 1.00 1.00 H new ATOM 0 HG2 LYS A 21 72.248 8.952 -7.165 1.00 1.37 H new ATOM 0 HG3 LYS A 21 73.874 8.458 -6.739 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.699 9.975 -8.225 1.00 1.81 H new ATOM 0 HD3 LYS A 21 73.958 9.073 -9.532 1.00 1.81 H new ATOM 0 HE2 LYS A 21 72.793 11.088 -9.821 1.00 2.52 H new ATOM 0 HE3 LYS A 21 71.726 10.369 -8.630 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 72.493 12.571 -7.905 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 73.079 11.372 -6.854 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 74.112 12.068 -8.008 1.00 3.32 H new ATOM 347 N ALA A 22 70.538 6.645 -9.884 1.00 0.78 N ATOM 348 CA ALA A 22 69.412 6.980 -10.800 1.00 0.87 C ATOM 349 C ALA A 22 68.112 6.386 -10.257 1.00 0.81 C ATOM 350 O ALA A 22 67.082 7.029 -10.249 1.00 0.83 O ATOM 351 CB ALA A 22 69.780 6.336 -12.137 1.00 0.97 C ATOM 0 H ALA A 22 71.316 6.146 -10.315 1.00 0.78 H new ATOM 0 HA ALA A 22 69.260 8.055 -10.899 1.00 0.87 H new ATOM 0 HB1 ALA A 22 68.996 6.539 -12.867 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.723 6.750 -12.493 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.883 5.259 -12.006 1.00 0.97 H new ATOM 357 N ALA A 23 68.153 5.164 -9.800 1.00 0.80 N ATOM 358 CA ALA A 23 66.921 4.529 -9.251 1.00 0.81 C ATOM 359 C ALA A 23 66.482 5.257 -7.979 1.00 0.74 C ATOM 360 O ALA A 23 65.335 5.623 -7.824 1.00 0.77 O ATOM 361 CB ALA A 23 67.324 3.089 -8.935 1.00 0.89 C ATOM 0 H ALA A 23 68.987 4.577 -9.783 1.00 0.80 H new ATOM 0 HA ALA A 23 66.085 4.571 -9.949 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.468 2.553 -8.525 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.657 2.596 -9.848 1.00 0.89 H new ATOM 0 HB3 ALA A 23 68.135 3.090 -8.206 1.00 0.89 H new ATOM 367 N PHE A 24 67.390 5.473 -7.066 1.00 0.71 N ATOM 368 CA PHE A 24 67.026 6.183 -5.807 1.00 0.72 C ATOM 369 C PHE A 24 66.139 7.390 -6.125 1.00 0.71 C ATOM 370 O PHE A 24 65.134 7.621 -5.481 1.00 0.73 O ATOM 371 CB PHE A 24 68.366 6.630 -5.211 1.00 0.82 C ATOM 372 CG PHE A 24 68.141 7.737 -4.207 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.867 9.038 -4.650 1.00 1.51 C ATOM 374 CD2 PHE A 24 68.210 7.465 -2.836 1.00 1.81 C ATOM 375 CE1 PHE A 24 67.662 10.065 -3.721 1.00 1.88 C ATOM 376 CE2 PHE A 24 68.004 8.492 -1.907 1.00 2.09 C ATOM 377 CZ PHE A 24 67.730 9.792 -2.350 1.00 1.85 C ATOM 0 H PHE A 24 68.367 5.189 -7.138 1.00 0.71 H new ATOM 0 HA PHE A 24 66.465 5.554 -5.116 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.859 5.786 -4.729 1.00 0.82 H new ATOM 0 HB3 PHE A 24 69.029 6.976 -6.004 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.814 9.248 -5.708 1.00 1.51 H new ATOM 0 HD2 PHE A 24 68.422 6.463 -2.494 1.00 1.81 H new ATOM 0 HE1 PHE A 24 67.451 11.068 -4.062 1.00 1.88 H new ATOM 0 HE2 PHE A 24 68.056 8.282 -0.849 1.00 2.09 H new ATOM 0 HZ PHE A 24 67.571 10.584 -1.633 1.00 1.85 H new ATOM 387 N ASP A 25 66.501 8.161 -7.115 1.00 0.81 N ATOM 388 CA ASP A 25 65.676 9.351 -7.475 1.00 0.97 C ATOM 389 C ASP A 25 64.294 8.908 -7.964 1.00 1.04 C ATOM 390 O ASP A 25 63.354 9.678 -7.982 1.00 1.23 O ATOM 391 CB ASP A 25 66.446 10.041 -8.602 1.00 1.18 C ATOM 392 CG ASP A 25 67.388 11.092 -8.010 1.00 1.57 C ATOM 393 OD1 ASP A 25 66.927 11.890 -7.210 1.00 1.98 O ATOM 394 OD2 ASP A 25 68.554 11.082 -8.367 1.00 2.18 O ATOM 0 H ASP A 25 67.332 8.019 -7.690 1.00 0.81 H new ATOM 0 HA ASP A 25 65.515 10.014 -6.625 1.00 0.97 H new ATOM 0 HB2 ASP A 25 67.016 9.306 -9.170 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.750 10.511 -9.297 1.00 1.18 H new ATOM 399 N ILE A 26 64.162 7.672 -8.362 1.00 0.99 N ATOM 400 CA ILE A 26 62.845 7.177 -8.851 1.00 1.18 C ATOM 401 C ILE A 26 61.879 6.984 -7.680 1.00 1.09 C ATOM 402 O ILE A 26 60.687 7.186 -7.808 1.00 1.23 O ATOM 403 CB ILE A 26 63.155 5.835 -9.509 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.224 6.033 -10.584 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.886 5.273 -10.147 1.00 1.60 C ATOM 406 CD1 ILE A 26 63.620 6.774 -11.777 1.00 1.61 C ATOM 0 H ILE A 26 64.913 6.982 -8.369 1.00 0.99 H new ATOM 0 HA ILE A 26 62.371 7.876 -9.540 1.00 1.18 H new ATOM 0 HB ILE A 26 63.520 5.136 -8.757 1.00 1.38 H new ATOM 0 HG12 ILE A 26 65.062 6.599 -10.178 1.00 1.55 H new ATOM 0 HG13 ILE A 26 64.616 5.067 -10.903 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.108 4.315 -10.617 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.124 5.133 -9.380 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.518 5.970 -10.900 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.383 6.914 -12.542 1.00 1.61 H new ATOM 0 HD12 ILE A 26 62.796 6.191 -12.189 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.249 7.746 -11.452 1.00 1.61 H new ATOM 418 N PHE A 27 62.380 6.591 -6.542 1.00 0.94 N ATOM 419 CA PHE A 27 61.488 6.380 -5.369 1.00 0.95 C ATOM 420 C PHE A 27 61.141 7.724 -4.723 1.00 0.79 C ATOM 421 O PHE A 27 60.058 7.913 -4.207 1.00 0.87 O ATOM 422 CB PHE A 27 62.300 5.512 -4.404 1.00 1.05 C ATOM 423 CG PHE A 27 63.029 4.434 -5.174 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.326 3.614 -6.064 1.00 1.67 C ATOM 425 CD2 PHE A 27 64.407 4.257 -5.000 1.00 1.97 C ATOM 426 CE1 PHE A 27 63.000 2.616 -6.778 1.00 1.91 C ATOM 427 CE2 PHE A 27 65.080 3.259 -5.714 1.00 2.24 C ATOM 428 CZ PHE A 27 64.377 2.439 -6.603 1.00 1.91 C ATOM 0 H PHE A 27 63.369 6.407 -6.374 1.00 0.94 H new ATOM 0 HA PHE A 27 60.545 5.907 -5.645 1.00 0.95 H new ATOM 0 HB2 PHE A 27 63.015 6.129 -3.859 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.640 5.060 -3.664 1.00 1.05 H new ATOM 0 HD1 PHE A 27 61.263 3.751 -6.200 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.951 4.891 -4.315 1.00 1.97 H new ATOM 0 HE1 PHE A 27 62.457 1.983 -7.464 1.00 1.91 H new ATOM 0 HE2 PHE A 27 66.143 3.122 -5.579 1.00 2.24 H new ATOM 0 HZ PHE A 27 64.897 1.669 -7.154 1.00 1.91 H new ATOM 438 N VAL A 28 62.054 8.657 -4.745 1.00 0.76 N ATOM 439 CA VAL A 28 61.778 9.984 -4.131 1.00 0.78 C ATOM 440 C VAL A 28 61.073 10.903 -5.134 1.00 0.97 C ATOM 441 O VAL A 28 61.083 12.111 -4.994 1.00 1.39 O ATOM 442 CB VAL A 28 63.156 10.536 -3.778 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.927 9.500 -2.958 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.926 10.845 -5.064 1.00 1.34 C ATOM 0 H VAL A 28 62.979 8.556 -5.162 1.00 0.76 H new ATOM 0 HA VAL A 28 61.124 9.911 -3.262 1.00 0.78 H new ATOM 0 HB VAL A 28 63.043 11.449 -3.194 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.911 9.895 -2.706 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.379 9.280 -2.042 1.00 1.33 H new ATOM 0 HG13 VAL A 28 64.041 8.586 -3.541 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.911 11.239 -4.813 1.00 1.34 H new ATOM 0 HG22 VAL A 28 64.039 9.932 -5.649 1.00 1.34 H new ATOM 0 HG23 VAL A 28 63.377 11.584 -5.648 1.00 1.34 H new ATOM 454 N LEU A 29 60.461 10.345 -6.143 1.00 1.11 N ATOM 455 CA LEU A 29 59.757 11.191 -7.151 1.00 1.39 C ATOM 456 C LEU A 29 58.505 11.818 -6.531 1.00 1.56 C ATOM 457 O LEU A 29 57.867 12.667 -7.122 1.00 1.98 O ATOM 458 CB LEU A 29 59.377 10.230 -8.277 1.00 1.45 C ATOM 459 CG LEU A 29 60.340 10.415 -9.451 1.00 1.71 C ATOM 460 CD1 LEU A 29 60.062 9.353 -10.516 1.00 2.28 C ATOM 461 CD2 LEU A 29 60.141 11.807 -10.058 1.00 2.41 C ATOM 0 H LEU A 29 60.418 9.340 -6.314 1.00 1.11 H new ATOM 0 HA LEU A 29 60.378 12.012 -7.510 1.00 1.39 H new ATOM 0 HB2 LEU A 29 59.415 9.201 -7.920 1.00 1.45 H new ATOM 0 HB3 LEU A 29 58.353 10.417 -8.600 1.00 1.45 H new ATOM 0 HG LEU A 29 61.366 10.313 -9.097 1.00 1.71 H new ATOM 0 HD11 LEU A 29 60.749 9.487 -11.351 1.00 2.28 H new ATOM 0 HD12 LEU A 29 60.202 8.361 -10.086 1.00 2.28 H new ATOM 0 HD13 LEU A 29 59.036 9.453 -10.871 1.00 2.28 H new ATOM 0 HD21 LEU A 29 60.827 11.940 -10.895 1.00 2.41 H new ATOM 0 HD22 LEU A 29 59.114 11.907 -10.410 1.00 2.41 H new ATOM 0 HD23 LEU A 29 60.340 12.566 -9.301 1.00 2.41 H new ATOM 473 N GLY A 30 58.153 11.407 -5.345 1.00 1.92 N ATOM 474 CA GLY A 30 56.946 11.979 -4.684 1.00 2.16 C ATOM 475 C GLY A 30 57.362 12.686 -3.393 1.00 1.95 C ATOM 476 O GLY A 30 56.629 13.489 -2.849 1.00 2.01 O ATOM 0 H GLY A 30 58.649 10.699 -4.804 1.00 1.92 H new ATOM 0 HA2 GLY A 30 56.450 12.682 -5.353 1.00 2.16 H new ATOM 0 HA3 GLY A 30 56.229 11.188 -4.464 1.00 2.16 H new ATOM 480 N ALA A 31 58.534 12.394 -2.899 1.00 1.94 N ATOM 481 CA ALA A 31 59.002 13.047 -1.643 1.00 1.87 C ATOM 482 C ALA A 31 59.123 14.561 -1.846 1.00 2.03 C ATOM 483 O ALA A 31 59.130 15.050 -2.957 1.00 2.28 O ATOM 484 CB ALA A 31 60.375 12.432 -1.367 1.00 1.50 C ATOM 0 H ALA A 31 59.189 11.730 -3.312 1.00 1.94 H new ATOM 0 HA ALA A 31 58.311 12.893 -0.814 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.789 12.862 -0.455 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.273 11.354 -1.246 1.00 1.50 H new ATOM 0 HB3 ALA A 31 61.042 12.642 -2.203 1.00 1.50 H new ATOM 490 N GLU A 32 59.218 15.304 -0.777 1.00 2.22 N ATOM 491 CA GLU A 32 59.339 16.785 -0.908 1.00 2.52 C ATOM 492 C GLU A 32 60.811 17.202 -0.837 1.00 2.19 C ATOM 493 O GLU A 32 61.162 18.325 -1.143 1.00 2.44 O ATOM 494 CB GLU A 32 58.561 17.351 0.281 1.00 3.02 C ATOM 495 CG GLU A 32 59.363 17.134 1.567 1.00 3.65 C ATOM 496 CD GLU A 32 59.838 18.484 2.108 1.00 4.03 C ATOM 497 OE1 GLU A 32 59.085 19.104 2.841 1.00 4.40 O ATOM 498 OE2 GLU A 32 60.946 18.874 1.781 1.00 4.34 O ATOM 0 H GLU A 32 59.217 14.951 0.180 1.00 2.22 H new ATOM 0 HA GLU A 32 58.952 17.151 -1.859 1.00 2.52 H new ATOM 0 HB2 GLU A 32 58.372 18.414 0.133 1.00 3.02 H new ATOM 0 HB3 GLU A 32 57.590 16.863 0.359 1.00 3.02 H new ATOM 0 HG2 GLU A 32 58.747 16.629 2.311 1.00 3.65 H new ATOM 0 HG3 GLU A 32 60.219 16.488 1.370 1.00 3.65 H new ATOM 505 N ASP A 33 61.672 16.308 -0.436 1.00 1.88 N ATOM 506 CA ASP A 33 63.120 16.656 -0.346 1.00 1.82 C ATOM 507 C ASP A 33 63.952 15.669 -1.169 1.00 1.49 C ATOM 508 O ASP A 33 64.948 16.028 -1.765 1.00 1.70 O ATOM 509 CB ASP A 33 63.463 16.542 1.140 1.00 2.02 C ATOM 510 CG ASP A 33 63.507 15.067 1.543 1.00 2.43 C ATOM 511 OD1 ASP A 33 64.570 14.476 1.435 1.00 2.79 O ATOM 512 OD2 ASP A 33 62.480 14.555 1.954 1.00 2.98 O ATOM 0 H ASP A 33 61.437 15.353 -0.167 1.00 1.88 H new ATOM 0 HA ASP A 33 63.332 17.651 -0.737 1.00 1.82 H new ATOM 0 HB2 ASP A 33 64.426 17.013 1.339 1.00 2.02 H new ATOM 0 HB3 ASP A 33 62.720 17.071 1.737 1.00 2.02 H new ATOM 517 N GLY A 34 63.549 14.428 -1.210 1.00 1.25 N ATOM 518 CA GLY A 34 64.317 13.423 -1.999 1.00 1.06 C ATOM 519 C GLY A 34 64.613 12.198 -1.132 1.00 0.97 C ATOM 520 O GLY A 34 65.698 11.652 -1.162 1.00 1.19 O ATOM 0 H GLY A 34 62.723 14.067 -0.732 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.748 13.127 -2.880 1.00 1.06 H new ATOM 0 HA3 GLY A 34 65.249 13.862 -2.355 1.00 1.06 H new ATOM 524 N CYS A 35 63.658 11.760 -0.358 1.00 0.83 N ATOM 525 CA CYS A 35 63.887 10.568 0.511 1.00 0.79 C ATOM 526 C CYS A 35 63.085 9.371 -0.009 1.00 0.72 C ATOM 527 O CYS A 35 62.097 9.528 -0.700 1.00 0.75 O ATOM 528 CB CYS A 35 63.388 10.985 1.895 1.00 0.83 C ATOM 529 SG CYS A 35 64.761 11.683 2.846 1.00 1.87 S ATOM 0 H CYS A 35 62.729 12.175 -0.289 1.00 0.83 H new ATOM 0 HA CYS A 35 64.934 10.266 0.528 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.588 11.719 1.799 1.00 0.83 H new ATOM 0 HB3 CYS A 35 62.970 10.124 2.417 1.00 0.83 H new ATOM 0 HG CYS A 35 64.960 12.915 2.481 1.00 1.87 H new ATOM 535 N ILE A 36 63.499 8.177 0.319 1.00 0.68 N ATOM 536 CA ILE A 36 62.754 6.974 -0.157 1.00 0.69 C ATOM 537 C ILE A 36 62.015 6.322 1.017 1.00 0.78 C ATOM 538 O ILE A 36 62.369 5.252 1.471 1.00 0.91 O ATOM 539 CB ILE A 36 63.820 6.023 -0.719 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.909 6.825 -1.439 1.00 0.65 C ATOM 541 CG2 ILE A 36 63.167 5.061 -1.714 1.00 0.65 C ATOM 542 CD1 ILE A 36 66.025 5.880 -1.889 1.00 0.76 C ATOM 0 H ILE A 36 64.318 7.982 0.894 1.00 0.68 H new ATOM 0 HA ILE A 36 62.008 7.225 -0.911 1.00 0.69 H new ATOM 0 HB ILE A 36 64.267 5.463 0.102 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.486 7.341 -2.301 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.311 7.590 -0.775 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.922 4.384 -2.115 1.00 0.65 H new ATOM 0 HG22 ILE A 36 62.394 4.483 -1.208 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.720 5.629 -2.529 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.800 6.450 -2.401 1.00 0.76 H new ATOM 0 HD12 ILE A 36 66.455 5.384 -1.019 1.00 0.76 H new ATOM 0 HD13 ILE A 36 65.616 5.132 -2.568 1.00 0.76 H new ATOM 554 N SER A 37 60.993 6.966 1.515 1.00 0.79 N ATOM 555 CA SER A 37 60.231 6.394 2.664 1.00 0.91 C ATOM 556 C SER A 37 59.918 4.916 2.418 1.00 0.85 C ATOM 557 O SER A 37 60.051 4.417 1.319 1.00 0.92 O ATOM 558 CB SER A 37 58.941 7.211 2.730 1.00 1.09 C ATOM 559 OG SER A 37 58.244 7.086 1.497 1.00 1.94 O ATOM 0 H SER A 37 60.652 7.865 1.175 1.00 0.79 H new ATOM 0 HA SER A 37 60.796 6.444 3.595 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.316 6.861 3.552 1.00 1.09 H new ATOM 0 HB3 SER A 37 59.170 8.258 2.928 1.00 1.09 H new ATOM 0 HG SER A 37 57.415 7.607 1.536 1.00 1.94 H new ATOM 565 N THR A 38 59.499 4.214 3.437 1.00 0.88 N ATOM 566 CA THR A 38 59.174 2.769 3.264 1.00 1.02 C ATOM 567 C THR A 38 57.997 2.607 2.299 1.00 1.13 C ATOM 568 O THR A 38 57.978 1.717 1.473 1.00 1.48 O ATOM 569 CB THR A 38 58.792 2.276 4.662 1.00 1.12 C ATOM 570 OG1 THR A 38 57.496 2.756 4.991 1.00 1.47 O ATOM 571 CG2 THR A 38 59.805 2.791 5.686 1.00 1.25 C ATOM 0 H THR A 38 59.368 4.579 4.381 1.00 0.88 H new ATOM 0 HA THR A 38 60.009 2.205 2.848 1.00 1.02 H new ATOM 0 HB THR A 38 58.793 1.186 4.675 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.248 2.441 5.885 1.00 1.47 H new ATOM 0 HG21 THR A 38 59.529 2.438 6.680 1.00 1.25 H new ATOM 0 HG22 THR A 38 60.799 2.422 5.432 1.00 1.25 H new ATOM 0 HG23 THR A 38 59.810 3.881 5.677 1.00 1.25 H new ATOM 579 N LYS A 39 57.017 3.463 2.397 1.00 1.09 N ATOM 580 CA LYS A 39 55.844 3.361 1.483 1.00 1.33 C ATOM 581 C LYS A 39 56.321 3.212 0.035 1.00 1.20 C ATOM 582 O LYS A 39 55.746 2.479 -0.746 1.00 1.45 O ATOM 583 CB LYS A 39 55.082 4.674 1.667 1.00 1.57 C ATOM 584 CG LYS A 39 53.835 4.670 0.782 1.00 2.27 C ATOM 585 CD LYS A 39 53.085 5.994 0.947 1.00 2.86 C ATOM 586 CE LYS A 39 51.612 5.713 1.251 1.00 3.52 C ATOM 587 NZ LYS A 39 51.338 6.433 2.528 1.00 4.37 N ATOM 0 H LYS A 39 56.978 4.228 3.070 1.00 1.09 H new ATOM 0 HA LYS A 39 55.219 2.496 1.704 1.00 1.33 H new ATOM 0 HB2 LYS A 39 54.798 4.799 2.712 1.00 1.57 H new ATOM 0 HB3 LYS A 39 55.722 5.517 1.408 1.00 1.57 H new ATOM 0 HG2 LYS A 39 54.117 4.528 -0.261 1.00 2.27 H new ATOM 0 HG3 LYS A 39 53.187 3.837 1.053 1.00 2.27 H new ATOM 0 HD2 LYS A 39 53.529 6.577 1.754 1.00 2.86 H new ATOM 0 HD3 LYS A 39 53.172 6.589 0.038 1.00 2.86 H new ATOM 0 HE2 LYS A 39 50.968 6.073 0.449 1.00 3.52 H new ATOM 0 HE3 LYS A 39 51.427 4.644 1.353 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 50.345 6.288 2.802 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 51.961 6.065 3.275 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 51.516 7.449 2.399 1.00 4.37 H new ATOM 601 N GLU A 40 57.369 3.899 -0.326 1.00 0.96 N ATOM 602 CA GLU A 40 57.886 3.795 -1.720 1.00 0.95 C ATOM 603 C GLU A 40 59.059 2.813 -1.774 1.00 0.84 C ATOM 604 O GLU A 40 60.035 3.036 -2.460 1.00 0.95 O ATOM 605 CB GLU A 40 58.352 5.208 -2.076 1.00 1.08 C ATOM 606 CG GLU A 40 57.656 5.668 -3.357 1.00 1.33 C ATOM 607 CD GLU A 40 56.191 5.990 -3.056 1.00 1.85 C ATOM 608 OE1 GLU A 40 55.950 6.775 -2.154 1.00 2.70 O ATOM 609 OE2 GLU A 40 55.335 5.445 -3.733 1.00 1.99 O ATOM 0 H GLU A 40 57.890 4.528 0.284 1.00 0.96 H new ATOM 0 HA GLU A 40 57.131 3.428 -2.416 1.00 0.95 H new ATOM 0 HB2 GLU A 40 58.124 5.894 -1.260 1.00 1.08 H new ATOM 0 HB3 GLU A 40 59.433 5.222 -2.212 1.00 1.08 H new ATOM 0 HG2 GLU A 40 58.157 6.548 -3.760 1.00 1.33 H new ATOM 0 HG3 GLU A 40 57.719 4.889 -4.117 1.00 1.33 H new ATOM 616 N LEU A 41 58.971 1.729 -1.052 1.00 0.81 N ATOM 617 CA LEU A 41 60.083 0.736 -1.061 1.00 0.75 C ATOM 618 C LEU A 41 59.561 -0.641 -1.479 1.00 0.77 C ATOM 619 O LEU A 41 60.208 -1.366 -2.210 1.00 0.77 O ATOM 620 CB LEU A 41 60.594 0.702 0.379 1.00 0.82 C ATOM 621 CG LEU A 41 61.940 -0.021 0.426 1.00 0.89 C ATOM 622 CD1 LEU A 41 61.734 -1.504 0.117 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.880 0.588 -0.616 1.00 1.20 C ATOM 0 H LEU A 41 58.178 1.488 -0.457 1.00 0.81 H new ATOM 0 HA LEU A 41 60.870 1.003 -1.767 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.701 1.717 0.762 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.874 0.194 1.020 1.00 0.82 H new ATOM 0 HG LEU A 41 62.376 0.087 1.419 1.00 0.89 H new ATOM 0 HD11 LEU A 41 62.694 -2.019 0.151 1.00 1.10 H new ATOM 0 HD12 LEU A 41 61.062 -1.940 0.856 1.00 1.10 H new ATOM 0 HD13 LEU A 41 61.299 -1.612 -0.877 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.841 0.074 -0.584 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.443 0.479 -1.608 1.00 1.20 H new ATOM 0 HD23 LEU A 41 63.027 1.646 -0.399 1.00 1.20 H new ATOM 635 N GLY A 42 58.395 -1.009 -1.021 1.00 0.88 N ATOM 636 CA GLY A 42 57.835 -2.340 -1.392 1.00 1.02 C ATOM 637 C GLY A 42 57.674 -2.421 -2.911 1.00 0.99 C ATOM 638 O GLY A 42 58.260 -3.263 -3.563 1.00 1.11 O ATOM 0 H GLY A 42 57.807 -0.446 -0.407 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.495 -3.134 -1.043 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.871 -2.489 -0.905 1.00 1.02 H new ATOM 642 N LYS A 43 56.888 -1.550 -3.481 1.00 0.91 N ATOM 643 CA LYS A 43 56.695 -1.578 -4.959 1.00 1.00 C ATOM 644 C LYS A 43 58.044 -1.429 -5.664 1.00 0.84 C ATOM 645 O LYS A 43 58.230 -1.877 -6.777 1.00 0.89 O ATOM 646 CB LYS A 43 55.799 -0.377 -5.263 1.00 1.12 C ATOM 647 CG LYS A 43 54.464 -0.534 -4.533 1.00 1.32 C ATOM 648 CD LYS A 43 53.731 0.808 -4.520 1.00 1.85 C ATOM 649 CE LYS A 43 52.833 0.889 -3.282 1.00 2.24 C ATOM 650 NZ LYS A 43 51.732 -0.078 -3.542 1.00 2.80 N ATOM 0 H LYS A 43 56.372 -0.821 -2.989 1.00 0.91 H new ATOM 0 HA LYS A 43 56.254 -2.513 -5.303 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.290 0.544 -4.950 1.00 1.12 H new ATOM 0 HB3 LYS A 43 55.631 -0.299 -6.337 1.00 1.12 H new ATOM 0 HG2 LYS A 43 53.853 -1.290 -5.027 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.633 -0.878 -3.513 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.450 1.627 -4.515 1.00 1.85 H new ATOM 0 HD3 LYS A 43 53.132 0.916 -5.424 1.00 1.85 H new ATOM 0 HE2 LYS A 43 53.383 0.628 -2.378 1.00 2.24 H new ATOM 0 HE3 LYS A 43 52.447 1.898 -3.140 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 50.952 0.097 -2.877 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 51.389 0.041 -4.517 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 52.085 -1.048 -3.415 1.00 2.80 H new ATOM 664 N VAL A 44 58.986 -0.800 -5.018 1.00 0.75 N ATOM 665 CA VAL A 44 60.327 -0.614 -5.639 1.00 0.68 C ATOM 666 C VAL A 44 61.107 -1.932 -5.630 1.00 0.68 C ATOM 667 O VAL A 44 61.517 -2.428 -6.660 1.00 0.76 O ATOM 668 CB VAL A 44 61.017 0.427 -4.759 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.517 0.437 -5.055 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.427 1.808 -5.051 1.00 1.70 C ATOM 0 H VAL A 44 58.884 -0.405 -4.083 1.00 0.75 H new ATOM 0 HA VAL A 44 60.264 -0.297 -6.680 1.00 0.68 H new ATOM 0 HB VAL A 44 60.860 0.178 -3.710 1.00 0.72 H new ATOM 0 HG11 VAL A 44 63.007 1.180 -4.426 1.00 1.10 H new ATOM 0 HG12 VAL A 44 62.936 -0.548 -4.846 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.679 0.685 -6.104 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.917 2.553 -4.424 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.584 2.056 -6.101 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.358 1.800 -4.836 1.00 1.70 H new ATOM 680 N MET A 45 61.315 -2.502 -4.474 1.00 0.79 N ATOM 681 CA MET A 45 62.068 -3.787 -4.403 1.00 0.99 C ATOM 682 C MET A 45 61.526 -4.779 -5.435 1.00 1.03 C ATOM 683 O MET A 45 62.213 -5.688 -5.856 1.00 1.16 O ATOM 684 CB MET A 45 61.831 -4.308 -2.985 1.00 1.26 C ATOM 685 CG MET A 45 62.813 -3.639 -2.021 1.00 1.54 C ATOM 686 SD MET A 45 64.274 -4.689 -1.821 1.00 2.11 S ATOM 687 CE MET A 45 65.468 -3.564 -2.586 1.00 1.74 C ATOM 0 H MET A 45 60.997 -2.134 -3.577 1.00 0.79 H new ATOM 0 HA MET A 45 63.128 -3.654 -4.618 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.806 -4.101 -2.677 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.960 -5.390 -2.958 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.105 -2.661 -2.403 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.336 -3.474 -1.055 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.473 -3.971 -2.476 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.236 -3.452 -3.645 1.00 1.74 H new ATOM 0 HE3 MET A 45 65.415 -2.591 -2.098 1.00 1.74 H new ATOM 697 N ARG A 46 60.296 -4.615 -5.844 1.00 1.05 N ATOM 698 CA ARG A 46 59.713 -5.555 -6.845 1.00 1.22 C ATOM 699 C ARG A 46 60.293 -5.282 -8.236 1.00 1.26 C ATOM 700 O ARG A 46 60.616 -6.194 -8.972 1.00 1.51 O ATOM 701 CB ARG A 46 58.209 -5.279 -6.824 1.00 1.28 C ATOM 702 CG ARG A 46 57.466 -6.548 -6.400 1.00 1.46 C ATOM 703 CD ARG A 46 56.049 -6.188 -5.947 1.00 1.98 C ATOM 704 NE ARG A 46 55.403 -7.494 -5.635 1.00 2.34 N ATOM 705 CZ ARG A 46 54.307 -7.845 -6.249 1.00 2.82 C ATOM 706 NH1 ARG A 46 53.159 -7.352 -5.868 1.00 3.26 N ATOM 707 NH2 ARG A 46 54.357 -8.687 -7.245 1.00 3.34 N ATOM 0 H ARG A 46 59.671 -3.873 -5.529 1.00 1.05 H new ATOM 0 HA ARG A 46 59.938 -6.595 -6.610 1.00 1.22 H new ATOM 0 HB2 ARG A 46 57.987 -4.466 -6.133 1.00 1.28 H new ATOM 0 HB3 ARG A 46 57.873 -4.960 -7.810 1.00 1.28 H new ATOM 0 HG2 ARG A 46 57.425 -7.252 -7.231 1.00 1.46 H new ATOM 0 HG3 ARG A 46 58.003 -7.042 -5.590 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.067 -5.537 -5.073 1.00 1.98 H new ATOM 0 HD3 ARG A 46 55.507 -5.656 -6.729 1.00 1.98 H new ATOM 0 HE ARG A 46 55.818 -8.114 -4.940 1.00 2.34 H new ATOM 0 HH11 ARG A 46 53.120 -6.693 -5.091 1.00 3.26 H new ATOM 0 HH12 ARG A 46 52.302 -7.626 -6.348 1.00 3.26 H new ATOM 0 HH21 ARG A 46 55.254 -9.071 -7.544 1.00 3.34 H new ATOM 0 HH22 ARG A 46 53.500 -8.961 -7.725 1.00 3.34 H new ATOM 721 N MET A 47 60.431 -4.037 -8.603 1.00 1.11 N ATOM 722 CA MET A 47 60.993 -3.719 -9.948 1.00 1.26 C ATOM 723 C MET A 47 62.524 -3.751 -9.900 1.00 1.19 C ATOM 724 O MET A 47 63.174 -4.219 -10.814 1.00 1.31 O ATOM 725 CB MET A 47 60.478 -2.311 -10.275 1.00 1.28 C ATOM 726 CG MET A 47 61.365 -1.254 -9.608 1.00 1.46 C ATOM 727 SD MET A 47 60.731 0.398 -9.994 1.00 1.99 S ATOM 728 CE MET A 47 62.201 1.012 -10.852 1.00 2.19 C ATOM 0 H MET A 47 60.180 -3.229 -8.033 1.00 1.11 H new ATOM 0 HA MET A 47 60.690 -4.440 -10.707 1.00 1.26 H new ATOM 0 HB2 MET A 47 60.470 -2.161 -11.355 1.00 1.28 H new ATOM 0 HB3 MET A 47 59.450 -2.203 -9.930 1.00 1.28 H new ATOM 0 HG2 MET A 47 61.381 -1.406 -8.529 1.00 1.46 H new ATOM 0 HG3 MET A 47 62.392 -1.352 -9.959 1.00 1.46 H new ATOM 0 HE1 MET A 47 62.028 2.036 -11.183 1.00 2.19 H new ATOM 0 HE2 MET A 47 63.054 0.989 -10.174 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.408 0.381 -11.716 1.00 2.19 H new ATOM 738 N LEU A 48 63.101 -3.256 -8.840 1.00 1.09 N ATOM 739 CA LEU A 48 64.587 -3.257 -8.731 1.00 1.18 C ATOM 740 C LEU A 48 65.137 -4.664 -8.984 1.00 1.51 C ATOM 741 O LEU A 48 66.242 -4.833 -9.459 1.00 1.89 O ATOM 742 CB LEU A 48 64.878 -2.816 -7.296 1.00 1.18 C ATOM 743 CG LEU A 48 65.357 -1.363 -7.295 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.429 -0.850 -5.856 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.746 -1.285 -7.935 1.00 1.70 C ATOM 0 H LEU A 48 62.608 -2.851 -8.044 1.00 1.09 H new ATOM 0 HA LEU A 48 65.055 -2.599 -9.463 1.00 1.18 H new ATOM 0 HB2 LEU A 48 63.981 -2.914 -6.685 1.00 1.18 H new ATOM 0 HB3 LEU A 48 65.637 -3.461 -6.853 1.00 1.18 H new ATOM 0 HG LEU A 48 64.659 -0.749 -7.864 1.00 1.35 H new ATOM 0 HD11 LEU A 48 65.770 0.185 -5.855 1.00 2.05 H new ATOM 0 HD12 LEU A 48 64.441 -0.907 -5.400 1.00 2.05 H new ATOM 0 HD13 LEU A 48 66.127 -1.463 -5.286 1.00 2.05 H new ATOM 0 HD21 LEU A 48 67.089 -0.250 -7.935 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.444 -1.899 -7.365 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.695 -1.651 -8.961 1.00 1.70 H new ATOM 757 N GLY A 49 64.375 -5.678 -8.671 1.00 1.56 N ATOM 758 CA GLY A 49 64.859 -7.070 -8.900 1.00 1.97 C ATOM 759 C GLY A 49 64.584 -7.927 -7.660 1.00 1.69 C ATOM 760 O GLY A 49 64.889 -9.103 -7.630 1.00 1.87 O ATOM 0 H GLY A 49 63.441 -5.603 -8.268 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.360 -7.500 -9.768 1.00 1.97 H new ATOM 0 HA3 GLY A 49 65.927 -7.062 -9.118 1.00 1.97 H new ATOM 764 N GLN A 50 64.013 -7.351 -6.637 1.00 1.38 N ATOM 765 CA GLN A 50 63.724 -8.141 -5.406 1.00 1.26 C ATOM 766 C GLN A 50 62.220 -8.400 -5.280 1.00 1.19 C ATOM 767 O GLN A 50 61.431 -7.929 -6.073 1.00 1.25 O ATOM 768 CB GLN A 50 64.216 -7.269 -4.250 1.00 1.39 C ATOM 769 CG GLN A 50 65.745 -7.270 -4.226 1.00 1.69 C ATOM 770 CD GLN A 50 66.268 -6.010 -4.919 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.540 -5.350 -5.634 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.507 -5.647 -4.737 1.00 2.76 N ATOM 0 H GLN A 50 63.735 -6.370 -6.600 1.00 1.38 H new ATOM 0 HA GLN A 50 64.212 -9.115 -5.419 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.844 -6.251 -4.365 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.826 -7.646 -3.304 1.00 1.39 H new ATOM 0 HG2 GLN A 50 66.103 -7.307 -3.197 1.00 1.69 H new ATOM 0 HG3 GLN A 50 66.126 -8.159 -4.728 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.118 -6.201 -4.137 1.00 2.76 H new ATOM 0 HE22 GLN A 50 67.865 -4.809 -5.195 1.00 2.76 H new ATOM 781 N ASN A 51 61.818 -9.145 -4.286 1.00 1.22 N ATOM 782 CA ASN A 51 60.365 -9.433 -4.106 1.00 1.29 C ATOM 783 C ASN A 51 60.048 -9.619 -2.620 1.00 1.25 C ATOM 784 O ASN A 51 59.636 -10.682 -2.200 1.00 1.41 O ATOM 785 CB ASN A 51 60.120 -10.733 -4.873 1.00 1.54 C ATOM 786 CG ASN A 51 59.636 -10.410 -6.287 1.00 1.88 C ATOM 787 OD1 ASN A 51 60.405 -10.441 -7.228 1.00 2.25 O ATOM 788 ND2 ASN A 51 58.383 -10.099 -6.478 1.00 2.57 N ATOM 0 H ASN A 51 62.433 -9.567 -3.590 1.00 1.22 H new ATOM 0 HA ASN A 51 59.733 -8.622 -4.469 1.00 1.29 H new ATOM 0 HB2 ASN A 51 61.038 -11.320 -4.917 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.378 -11.340 -4.353 1.00 1.54 H new ATOM 0 HD21 ASN A 51 58.049 -9.882 -7.417 1.00 2.57 H new ATOM 0 HD22 ASN A 51 57.738 -10.073 -5.688 1.00 2.57 H new ATOM 795 N PRO A 52 60.257 -8.570 -1.871 1.00 1.15 N ATOM 796 CA PRO A 52 59.998 -8.609 -0.411 1.00 1.20 C ATOM 797 C PRO A 52 58.494 -8.586 -0.125 1.00 1.33 C ATOM 798 O PRO A 52 57.687 -8.361 -1.005 1.00 1.45 O ATOM 799 CB PRO A 52 60.666 -7.338 0.103 1.00 1.19 C ATOM 800 CG PRO A 52 60.694 -6.410 -1.070 1.00 1.20 C ATOM 801 CD PRO A 52 60.751 -7.262 -2.312 1.00 1.14 C ATOM 0 HA PRO A 52 60.380 -9.512 0.065 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.107 -6.907 0.933 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.672 -7.542 0.468 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.808 -5.775 -1.079 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.559 -5.749 -1.017 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.131 -6.849 -3.108 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.766 -7.330 -2.702 1.00 1.14 H new ATOM 809 N THR A 53 58.115 -8.817 1.103 1.00 1.39 N ATOM 810 CA THR A 53 56.666 -8.808 1.454 1.00 1.58 C ATOM 811 C THR A 53 56.274 -7.449 2.038 1.00 1.47 C ATOM 812 O THR A 53 57.123 -6.624 2.313 1.00 1.27 O ATOM 813 CB THR A 53 56.507 -9.910 2.504 1.00 1.77 C ATOM 814 OG1 THR A 53 57.764 -10.158 3.120 1.00 1.69 O ATOM 815 CG2 THR A 53 56.003 -11.189 1.832 1.00 1.97 C ATOM 0 H THR A 53 58.747 -9.012 1.879 1.00 1.39 H new ATOM 0 HA THR A 53 56.028 -8.977 0.586 1.00 1.58 H new ATOM 0 HB THR A 53 55.788 -9.593 3.259 1.00 1.77 H new ATOM 0 HG1 THR A 53 57.752 -11.042 3.543 1.00 1.69 H new ATOM 0 HG21 THR A 53 55.890 -11.973 2.581 1.00 1.97 H new ATOM 0 HG22 THR A 53 55.040 -10.997 1.360 1.00 1.97 H new ATOM 0 HG23 THR A 53 56.720 -11.510 1.076 1.00 1.97 H new ATOM 823 N PRO A 54 54.994 -7.263 2.207 1.00 1.64 N ATOM 824 CA PRO A 54 54.474 -5.988 2.763 1.00 1.63 C ATOM 825 C PRO A 54 54.779 -5.890 4.261 1.00 1.55 C ATOM 826 O PRO A 54 55.269 -4.886 4.740 1.00 1.47 O ATOM 827 CB PRO A 54 52.970 -6.081 2.520 1.00 1.92 C ATOM 828 CG PRO A 54 52.679 -7.545 2.438 1.00 2.08 C ATOM 829 CD PRO A 54 53.919 -8.212 1.898 1.00 1.93 C ATOM 0 HA PRO A 54 54.923 -5.107 2.305 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.410 -5.612 3.329 1.00 1.92 H new ATOM 0 HB3 PRO A 54 52.687 -5.571 1.599 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.424 -7.943 3.420 1.00 2.08 H new ATOM 0 HG3 PRO A 54 51.826 -7.733 1.786 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.091 -9.178 2.372 1.00 1.93 H new ATOM 0 HD3 PRO A 54 53.841 -8.392 0.826 1.00 1.93 H new ATOM 837 N GLU A 55 54.492 -6.923 5.005 1.00 1.61 N ATOM 838 CA GLU A 55 54.762 -6.888 6.472 1.00 1.58 C ATOM 839 C GLU A 55 56.269 -6.801 6.734 1.00 1.42 C ATOM 840 O GLU A 55 56.701 -6.502 7.830 1.00 1.36 O ATOM 841 CB GLU A 55 54.203 -8.205 7.009 1.00 1.74 C ATOM 842 CG GLU A 55 52.678 -8.203 6.886 1.00 2.16 C ATOM 843 CD GLU A 55 52.113 -9.473 7.524 1.00 2.56 C ATOM 844 OE1 GLU A 55 52.821 -10.084 8.307 1.00 2.83 O ATOM 845 OE2 GLU A 55 50.981 -9.813 7.221 1.00 3.10 O ATOM 0 H GLU A 55 54.082 -7.791 4.661 1.00 1.61 H new ATOM 0 HA GLU A 55 54.306 -6.023 6.953 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.622 -9.043 6.452 1.00 1.74 H new ATOM 0 HB3 GLU A 55 54.494 -8.337 8.051 1.00 1.74 H new ATOM 0 HG2 GLU A 55 52.264 -7.322 7.376 1.00 2.16 H new ATOM 0 HG3 GLU A 55 52.387 -8.150 5.837 1.00 2.16 H new ATOM 852 N GLU A 56 57.071 -7.064 5.740 1.00 1.38 N ATOM 853 CA GLU A 56 58.549 -7.001 5.935 1.00 1.26 C ATOM 854 C GLU A 56 59.062 -5.586 5.659 1.00 1.14 C ATOM 855 O GLU A 56 60.076 -5.169 6.183 1.00 1.07 O ATOM 856 CB GLU A 56 59.123 -7.986 4.917 1.00 1.32 C ATOM 857 CG GLU A 56 59.224 -9.376 5.550 1.00 2.10 C ATOM 858 CD GLU A 56 57.846 -9.813 6.052 1.00 2.79 C ATOM 859 OE1 GLU A 56 56.870 -9.496 5.393 1.00 3.18 O ATOM 860 OE2 GLU A 56 57.791 -10.456 7.087 1.00 3.40 O ATOM 0 H GLU A 56 56.768 -7.320 4.800 1.00 1.38 H new ATOM 0 HA GLU A 56 58.841 -7.250 6.955 1.00 1.26 H new ATOM 0 HB2 GLU A 56 58.487 -8.023 4.033 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.107 -7.653 4.588 1.00 1.32 H new ATOM 0 HG2 GLU A 56 59.600 -10.093 4.820 1.00 2.10 H new ATOM 0 HG3 GLU A 56 59.935 -9.360 6.376 1.00 2.10 H new ATOM 867 N LEU A 57 58.371 -4.845 4.837 1.00 1.17 N ATOM 868 CA LEU A 57 58.818 -3.456 4.524 1.00 1.13 C ATOM 869 C LEU A 57 59.298 -2.753 5.796 1.00 1.06 C ATOM 870 O LEU A 57 60.478 -2.537 5.991 1.00 1.02 O ATOM 871 CB LEU A 57 57.581 -2.758 3.960 1.00 1.24 C ATOM 872 CG LEU A 57 57.790 -2.473 2.473 1.00 1.41 C ATOM 873 CD1 LEU A 57 58.185 -3.766 1.757 1.00 1.93 C ATOM 874 CD2 LEU A 57 56.490 -1.935 1.869 1.00 1.87 C ATOM 0 H LEU A 57 57.515 -5.141 4.368 1.00 1.17 H new ATOM 0 HA LEU A 57 59.651 -3.441 3.821 1.00 1.13 H new ATOM 0 HB2 LEU A 57 56.701 -3.385 4.101 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.399 -1.827 4.497 1.00 1.24 H new ATOM 0 HG LEU A 57 58.581 -1.733 2.353 1.00 1.41 H new ATOM 0 HD11 LEU A 57 58.334 -3.564 0.696 1.00 1.93 H new ATOM 0 HD12 LEU A 57 59.110 -4.152 2.186 1.00 1.93 H new ATOM 0 HD13 LEU A 57 57.393 -4.505 1.877 1.00 1.93 H new ATOM 0 HD21 LEU A 57 56.638 -1.732 0.808 1.00 1.87 H new ATOM 0 HD22 LEU A 57 55.699 -2.675 1.989 1.00 1.87 H new ATOM 0 HD23 LEU A 57 56.206 -1.014 2.379 1.00 1.87 H new ATOM 886 N GLN A 58 58.392 -2.391 6.662 1.00 1.09 N ATOM 887 CA GLN A 58 58.797 -1.700 7.921 1.00 1.08 C ATOM 888 C GLN A 58 59.867 -2.516 8.653 1.00 1.04 C ATOM 889 O GLN A 58 60.910 -2.009 9.012 1.00 1.05 O ATOM 890 CB GLN A 58 57.518 -1.620 8.754 1.00 1.15 C ATOM 891 CG GLN A 58 57.769 -0.769 10.001 1.00 1.39 C ATOM 892 CD GLN A 58 58.218 0.632 9.580 1.00 1.62 C ATOM 893 OE1 GLN A 58 57.402 1.511 9.389 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.491 0.879 9.428 1.00 1.88 N ATOM 0 H GLN A 58 57.389 -2.543 6.553 1.00 1.09 H new ATOM 0 HA GLN A 58 59.225 -0.715 7.734 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.713 -1.186 8.161 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.197 -2.621 9.043 1.00 1.15 H new ATOM 0 HG2 GLN A 58 56.861 -0.707 10.601 1.00 1.39 H new ATOM 0 HG3 GLN A 58 58.532 -1.235 10.625 1.00 1.39 H new ATOM 0 HE21 GLN A 58 60.176 0.141 9.588 1.00 1.88 H new ATOM 0 HE22 GLN A 58 59.800 1.810 9.149 1.00 1.88 H new ATOM 903 N GLU A 59 59.613 -3.775 8.877 1.00 1.07 N ATOM 904 CA GLU A 59 60.612 -4.624 9.588 1.00 1.09 C ATOM 905 C GLU A 59 62.008 -4.430 8.989 1.00 1.07 C ATOM 906 O GLU A 59 62.992 -4.347 9.697 1.00 1.08 O ATOM 907 CB GLU A 59 60.132 -6.058 9.373 1.00 1.17 C ATOM 908 CG GLU A 59 58.859 -6.298 10.188 1.00 1.28 C ATOM 909 CD GLU A 59 58.675 -7.799 10.416 1.00 1.84 C ATOM 910 OE1 GLU A 59 59.637 -8.528 10.239 1.00 2.48 O ATOM 911 OE2 GLU A 59 57.574 -8.194 10.765 1.00 2.18 O ATOM 0 H GLU A 59 58.757 -4.254 8.599 1.00 1.07 H new ATOM 0 HA GLU A 59 60.688 -4.369 10.645 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.937 -6.233 8.315 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.908 -6.762 9.675 1.00 1.17 H new ATOM 0 HG2 GLU A 59 58.924 -5.779 11.144 1.00 1.28 H new ATOM 0 HG3 GLU A 59 57.996 -5.891 9.662 1.00 1.28 H new ATOM 918 N MET A 60 62.105 -4.365 7.689 1.00 1.08 N ATOM 919 CA MET A 60 63.439 -4.185 7.048 1.00 1.09 C ATOM 920 C MET A 60 63.904 -2.731 7.163 1.00 1.10 C ATOM 921 O MET A 60 65.084 -2.443 7.124 1.00 1.47 O ATOM 922 CB MET A 60 63.227 -4.565 5.584 1.00 1.09 C ATOM 923 CG MET A 60 63.815 -5.953 5.327 1.00 1.42 C ATOM 924 SD MET A 60 63.084 -7.139 6.483 1.00 1.89 S ATOM 925 CE MET A 60 64.220 -8.508 6.154 1.00 1.71 C ATOM 0 H MET A 60 61.318 -4.429 7.043 1.00 1.08 H new ATOM 0 HA MET A 60 64.206 -4.795 7.525 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.163 -4.559 5.346 1.00 1.09 H new ATOM 0 HB3 MET A 60 63.703 -3.831 4.934 1.00 1.09 H new ATOM 0 HG2 MET A 60 63.616 -6.260 4.300 1.00 1.42 H new ATOM 0 HG3 MET A 60 64.898 -5.930 5.449 1.00 1.42 H new ATOM 0 HE1 MET A 60 63.948 -9.363 6.773 1.00 1.71 H new ATOM 0 HE2 MET A 60 64.158 -8.787 5.102 1.00 1.71 H new ATOM 0 HE3 MET A 60 65.239 -8.200 6.388 1.00 1.71 H new ATOM 935 N ILE A 61 62.990 -1.810 7.304 1.00 0.91 N ATOM 936 CA ILE A 61 63.392 -0.377 7.416 1.00 0.95 C ATOM 937 C ILE A 61 63.334 0.084 8.876 1.00 0.94 C ATOM 938 O ILE A 61 63.728 1.186 9.202 1.00 1.06 O ATOM 939 CB ILE A 61 62.374 0.386 6.572 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.603 0.072 5.092 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.545 1.887 6.806 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.274 0.165 4.339 1.00 1.56 C ATOM 0 H ILE A 61 61.986 -1.986 7.346 1.00 0.91 H new ATOM 0 HA ILE A 61 64.414 -0.210 7.075 1.00 0.95 H new ATOM 0 HB ILE A 61 61.366 0.085 6.856 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.323 0.772 4.668 1.00 1.35 H new ATOM 0 HG13 ILE A 61 63.026 -0.926 4.982 1.00 1.35 H new ATOM 0 HG21 ILE A 61 61.819 2.434 6.204 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.385 2.111 7.861 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.553 2.187 6.520 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.437 -0.059 3.285 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.568 -0.552 4.757 1.00 1.56 H new ATOM 0 HD13 ILE A 61 60.869 1.172 4.438 1.00 1.56 H new ATOM 954 N ASP A 62 62.849 -0.748 9.755 1.00 1.09 N ATOM 955 CA ASP A 62 62.768 -0.351 11.191 1.00 1.09 C ATOM 956 C ASP A 62 63.958 -0.922 11.966 1.00 1.11 C ATOM 957 O ASP A 62 63.942 -0.996 13.179 1.00 1.24 O ATOM 958 CB ASP A 62 61.460 -0.957 11.699 1.00 1.22 C ATOM 959 CG ASP A 62 60.857 -0.045 12.770 1.00 1.40 C ATOM 960 OD1 ASP A 62 61.612 0.464 13.580 1.00 1.87 O ATOM 961 OD2 ASP A 62 59.648 0.126 12.762 1.00 1.91 O ATOM 0 H ASP A 62 62.505 -1.685 9.543 1.00 1.09 H new ATOM 0 HA ASP A 62 62.793 0.731 11.320 1.00 1.09 H new ATOM 0 HB2 ASP A 62 60.759 -1.079 10.874 1.00 1.22 H new ATOM 0 HB3 ASP A 62 61.643 -1.949 12.112 1.00 1.22 H new ATOM 966 N GLU A 63 64.988 -1.328 11.277 1.00 1.18 N ATOM 967 CA GLU A 63 66.175 -1.896 11.978 1.00 1.31 C ATOM 968 C GLU A 63 67.456 -1.183 11.536 1.00 1.18 C ATOM 969 O GLU A 63 68.442 -1.162 12.245 1.00 1.41 O ATOM 970 CB GLU A 63 66.214 -3.367 11.563 1.00 1.50 C ATOM 971 CG GLU A 63 66.472 -3.467 10.058 1.00 1.93 C ATOM 972 CD GLU A 63 66.033 -4.843 9.553 1.00 1.91 C ATOM 973 OE1 GLU A 63 65.419 -5.566 10.321 1.00 2.33 O ATOM 974 OE2 GLU A 63 66.317 -5.149 8.407 1.00 2.24 O ATOM 0 H GLU A 63 65.060 -1.291 10.260 1.00 1.18 H new ATOM 0 HA GLU A 63 66.106 -1.775 13.059 1.00 1.31 H new ATOM 0 HB2 GLU A 63 66.997 -3.890 12.112 1.00 1.50 H new ATOM 0 HB3 GLU A 63 65.270 -3.852 11.814 1.00 1.50 H new ATOM 0 HG2 GLU A 63 65.926 -2.684 9.532 1.00 1.93 H new ATOM 0 HG3 GLU A 63 67.531 -3.312 9.849 1.00 1.93 H new ATOM 981 N VAL A 64 67.455 -0.600 10.366 1.00 0.93 N ATOM 982 CA VAL A 64 68.679 0.104 9.887 1.00 0.92 C ATOM 983 C VAL A 64 68.465 1.621 9.900 1.00 0.95 C ATOM 984 O VAL A 64 69.405 2.388 9.853 1.00 1.37 O ATOM 985 CB VAL A 64 68.891 -0.402 8.459 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.840 0.210 7.530 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.286 -0.001 7.981 1.00 1.51 C ATOM 0 H VAL A 64 66.662 -0.581 9.724 1.00 0.93 H new ATOM 0 HA VAL A 64 69.543 -0.093 10.522 1.00 0.92 H new ATOM 0 HB VAL A 64 68.795 -1.488 8.444 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.996 -0.154 6.514 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.844 -0.076 7.869 1.00 1.66 H new ATOM 0 HG13 VAL A 64 67.930 1.296 7.544 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.439 -0.361 6.964 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.379 1.085 8.000 1.00 1.51 H new ATOM 0 HG23 VAL A 64 71.036 -0.441 8.638 1.00 1.51 H new ATOM 997 N ASP A 65 67.237 2.059 9.963 1.00 0.96 N ATOM 998 CA ASP A 65 66.973 3.527 9.976 1.00 1.02 C ATOM 999 C ASP A 65 67.523 4.151 11.262 1.00 1.06 C ATOM 1000 O ASP A 65 66.795 4.420 12.196 1.00 1.22 O ATOM 1001 CB ASP A 65 65.449 3.659 9.923 1.00 1.24 C ATOM 1002 CG ASP A 65 65.053 5.111 10.198 1.00 1.68 C ATOM 1003 OD1 ASP A 65 65.926 5.961 10.152 1.00 2.50 O ATOM 1004 OD2 ASP A 65 63.883 5.348 10.450 1.00 1.96 O ATOM 0 H ASP A 65 66.408 1.467 10.006 1.00 0.96 H new ATOM 0 HA ASP A 65 67.454 4.040 9.143 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.080 3.349 8.945 1.00 1.24 H new ATOM 0 HB3 ASP A 65 64.990 3.000 10.660 1.00 1.24 H new ATOM 1009 N GLU A 66 68.808 4.384 11.314 1.00 1.15 N ATOM 1010 CA GLU A 66 69.408 4.992 12.537 1.00 1.37 C ATOM 1011 C GLU A 66 68.981 6.456 12.666 1.00 1.34 C ATOM 1012 O GLU A 66 69.133 7.068 13.705 1.00 1.62 O ATOM 1013 CB GLU A 66 70.920 4.894 12.328 1.00 1.74 C ATOM 1014 CG GLU A 66 71.334 5.791 11.158 1.00 1.95 C ATOM 1015 CD GLU A 66 72.520 5.162 10.424 1.00 2.73 C ATOM 1016 OE1 GLU A 66 72.814 4.009 10.693 1.00 3.39 O ATOM 1017 OE2 GLU A 66 73.114 5.844 9.605 1.00 3.12 O ATOM 0 H GLU A 66 69.467 4.180 10.563 1.00 1.15 H new ATOM 0 HA GLU A 66 69.087 4.486 13.447 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.443 5.197 13.235 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.204 3.861 12.126 1.00 1.74 H new ATOM 0 HG2 GLU A 66 70.497 5.921 10.472 1.00 1.95 H new ATOM 0 HG3 GLU A 66 71.604 6.782 11.524 1.00 1.95 H new ATOM 1024 N ASP A 67 68.447 7.022 11.619 1.00 1.42 N ATOM 1025 CA ASP A 67 68.012 8.447 11.682 1.00 1.67 C ATOM 1026 C ASP A 67 66.806 8.589 12.616 1.00 1.70 C ATOM 1027 O ASP A 67 66.466 9.674 13.044 1.00 2.12 O ATOM 1028 CB ASP A 67 67.623 8.806 10.248 1.00 2.50 C ATOM 1029 CG ASP A 67 68.876 9.205 9.464 1.00 3.17 C ATOM 1030 OD1 ASP A 67 69.842 9.602 10.094 1.00 3.83 O ATOM 1031 OD2 ASP A 67 68.847 9.105 8.249 1.00 3.45 O ATOM 0 H ASP A 67 68.293 6.560 10.723 1.00 1.42 H new ATOM 0 HA ASP A 67 68.793 9.101 12.068 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.136 7.957 9.769 1.00 2.50 H new ATOM 0 HB3 ASP A 67 66.905 9.626 10.249 1.00 2.50 H new ATOM 1036 N GLY A 68 66.160 7.501 12.935 1.00 1.77 N ATOM 1037 CA GLY A 68 64.979 7.574 13.840 1.00 2.43 C ATOM 1038 C GLY A 68 63.875 8.398 13.175 1.00 2.01 C ATOM 1039 O GLY A 68 63.087 9.046 13.834 1.00 2.65 O ATOM 0 H GLY A 68 66.399 6.565 12.608 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.615 6.571 14.061 1.00 2.43 H new ATOM 0 HA3 GLY A 68 65.263 8.027 14.790 1.00 2.43 H new ATOM 1043 N SER A 69 63.813 8.380 11.872 1.00 1.59 N ATOM 1044 CA SER A 69 62.760 9.164 11.165 1.00 1.99 C ATOM 1045 C SER A 69 61.758 8.221 10.494 1.00 1.42 C ATOM 1046 O SER A 69 60.560 8.396 10.598 1.00 1.97 O ATOM 1047 CB SER A 69 63.512 9.981 10.116 1.00 2.89 C ATOM 1048 OG SER A 69 64.435 9.139 9.438 1.00 3.53 O ATOM 0 H SER A 69 64.445 7.857 11.266 1.00 1.59 H new ATOM 0 HA SER A 69 62.192 9.798 11.845 1.00 1.99 H new ATOM 0 HB2 SER A 69 62.810 10.416 9.405 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.038 10.808 10.592 1.00 2.89 H new ATOM 0 HG SER A 69 64.918 9.660 8.763 1.00 3.53 H new ATOM 1054 N GLY A 70 62.239 7.219 9.809 1.00 1.23 N ATOM 1055 CA GLY A 70 61.314 6.266 9.134 1.00 1.51 C ATOM 1056 C GLY A 70 61.517 6.337 7.620 1.00 1.28 C ATOM 1057 O GLY A 70 60.969 5.550 6.873 1.00 1.42 O ATOM 0 H GLY A 70 63.232 7.020 9.688 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.499 5.252 9.488 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.281 6.508 9.384 1.00 1.51 H new ATOM 1061 N THR A 71 62.299 7.275 7.158 1.00 1.12 N ATOM 1062 CA THR A 71 62.534 7.393 5.689 1.00 0.98 C ATOM 1063 C THR A 71 63.886 6.778 5.322 1.00 0.88 C ATOM 1064 O THR A 71 64.810 6.769 6.111 1.00 0.92 O ATOM 1065 CB THR A 71 62.532 8.897 5.406 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.759 9.462 5.846 1.00 1.83 O ATOM 1067 CG2 THR A 71 61.368 9.558 6.149 1.00 1.34 C ATOM 0 H THR A 71 62.785 7.964 7.733 1.00 1.12 H new ATOM 0 HA THR A 71 61.777 6.869 5.105 1.00 0.98 H new ATOM 0 HB THR A 71 62.418 9.065 4.335 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.760 10.425 5.664 1.00 1.83 H new ATOM 0 HG21 THR A 71 61.368 10.629 5.946 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.427 9.125 5.810 1.00 1.34 H new ATOM 0 HG23 THR A 71 61.479 9.392 7.220 1.00 1.34 H new ATOM 1075 N VAL A 72 64.012 6.259 4.130 1.00 0.83 N ATOM 1076 CA VAL A 72 65.304 5.641 3.719 1.00 0.76 C ATOM 1077 C VAL A 72 65.989 6.500 2.652 1.00 0.68 C ATOM 1078 O VAL A 72 65.494 6.652 1.554 1.00 0.72 O ATOM 1079 CB VAL A 72 64.932 4.274 3.141 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.170 3.379 3.120 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.849 3.622 4.006 1.00 1.02 C ATOM 0 H VAL A 72 63.276 6.237 3.424 1.00 0.83 H new ATOM 0 HA VAL A 72 65.998 5.555 4.555 1.00 0.76 H new ATOM 0 HB VAL A 72 64.554 4.403 2.127 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.907 2.404 2.709 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.941 3.838 2.501 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.546 3.255 4.135 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.588 2.649 3.590 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.223 3.494 5.022 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.964 4.259 4.023 1.00 1.02 H new ATOM 1091 N ASP A 73 67.128 7.054 2.964 1.00 0.72 N ATOM 1092 CA ASP A 73 67.847 7.893 1.964 1.00 0.76 C ATOM 1093 C ASP A 73 68.935 7.062 1.277 1.00 0.83 C ATOM 1094 O ASP A 73 69.043 5.872 1.491 1.00 1.49 O ATOM 1095 CB ASP A 73 68.470 9.031 2.775 1.00 0.98 C ATOM 1096 CG ASP A 73 69.324 8.448 3.902 1.00 1.30 C ATOM 1097 OD1 ASP A 73 69.732 7.305 3.778 1.00 1.99 O ATOM 1098 OD2 ASP A 73 69.554 9.154 4.870 1.00 1.89 O ATOM 0 H ASP A 73 67.592 6.962 3.868 1.00 0.72 H new ATOM 0 HA ASP A 73 67.187 8.269 1.182 1.00 0.76 H new ATOM 0 HB2 ASP A 73 69.082 9.659 2.128 1.00 0.98 H new ATOM 0 HB3 ASP A 73 67.688 9.667 3.189 1.00 0.98 H new ATOM 1103 N PHE A 74 69.741 7.675 0.453 1.00 0.67 N ATOM 1104 CA PHE A 74 70.814 6.904 -0.237 1.00 0.64 C ATOM 1105 C PHE A 74 71.722 6.229 0.795 1.00 0.73 C ATOM 1106 O PHE A 74 72.323 5.206 0.534 1.00 0.87 O ATOM 1107 CB PHE A 74 71.598 7.935 -1.048 1.00 0.79 C ATOM 1108 CG PHE A 74 72.312 7.238 -2.181 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.574 6.659 -3.220 1.00 1.68 C ATOM 1110 CD2 PHE A 74 73.711 7.167 -2.191 1.00 1.33 C ATOM 1111 CE1 PHE A 74 72.235 6.009 -4.269 1.00 1.78 C ATOM 1112 CE2 PHE A 74 74.371 6.517 -3.242 1.00 1.45 C ATOM 1113 CZ PHE A 74 73.633 5.938 -4.280 1.00 1.20 C ATOM 0 H PHE A 74 69.704 8.669 0.229 1.00 0.67 H new ATOM 0 HA PHE A 74 70.409 6.116 -0.873 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.923 8.696 -1.441 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.318 8.447 -0.409 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.495 6.714 -3.212 1.00 1.68 H new ATOM 0 HD2 PHE A 74 74.280 7.613 -1.389 1.00 1.33 H new ATOM 0 HE1 PHE A 74 71.666 5.562 -5.071 1.00 1.78 H new ATOM 0 HE2 PHE A 74 75.450 6.463 -3.251 1.00 1.45 H new ATOM 0 HZ PHE A 74 74.142 5.436 -5.090 1.00 1.20 H new ATOM 1123 N ASP A 75 71.821 6.794 1.968 1.00 0.94 N ATOM 1124 CA ASP A 75 72.685 6.182 3.017 1.00 1.11 C ATOM 1125 C ASP A 75 72.048 4.889 3.531 1.00 0.90 C ATOM 1126 O ASP A 75 72.608 3.818 3.411 1.00 0.94 O ATOM 1127 CB ASP A 75 72.753 7.226 4.132 1.00 1.45 C ATOM 1128 CG ASP A 75 73.835 8.256 3.804 1.00 2.16 C ATOM 1129 OD1 ASP A 75 73.788 8.809 2.717 1.00 2.66 O ATOM 1130 OD2 ASP A 75 74.691 8.474 4.644 1.00 2.78 O ATOM 0 H ASP A 75 71.342 7.651 2.244 1.00 0.94 H new ATOM 0 HA ASP A 75 73.675 5.923 2.641 1.00 1.11 H new ATOM 0 HB2 ASP A 75 71.787 7.720 4.241 1.00 1.45 H new ATOM 0 HB3 ASP A 75 72.973 6.743 5.084 1.00 1.45 H new ATOM 1135 N GLU A 76 70.877 4.982 4.099 1.00 0.81 N ATOM 1136 CA GLU A 76 70.200 3.760 4.617 1.00 0.76 C ATOM 1137 C GLU A 76 69.718 2.887 3.455 1.00 0.62 C ATOM 1138 O GLU A 76 69.762 1.675 3.516 1.00 0.61 O ATOM 1139 CB GLU A 76 69.009 4.280 5.425 1.00 0.93 C ATOM 1140 CG GLU A 76 69.509 5.187 6.550 1.00 1.09 C ATOM 1141 CD GLU A 76 68.315 5.828 7.259 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.318 6.067 6.598 1.00 1.93 O ATOM 1143 OE2 GLU A 76 68.419 6.071 8.450 1.00 2.25 O ATOM 0 H GLU A 76 70.360 5.852 4.227 1.00 0.81 H new ATOM 0 HA GLU A 76 70.867 3.144 5.221 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.329 4.831 4.775 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.446 3.444 5.841 1.00 0.93 H new ATOM 0 HG2 GLU A 76 70.100 4.610 7.261 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.162 5.960 6.145 1.00 1.09 H new ATOM 1150 N PHE A 77 69.255 3.495 2.397 1.00 0.59 N ATOM 1151 CA PHE A 77 68.767 2.703 1.232 1.00 0.57 C ATOM 1152 C PHE A 77 69.798 1.639 0.841 1.00 0.59 C ATOM 1153 O PHE A 77 69.456 0.516 0.526 1.00 0.71 O ATOM 1154 CB PHE A 77 68.597 3.721 0.104 1.00 0.62 C ATOM 1155 CG PHE A 77 68.224 3.002 -1.171 1.00 0.72 C ATOM 1156 CD1 PHE A 77 67.164 2.088 -1.173 1.00 1.51 C ATOM 1157 CD2 PHE A 77 68.938 3.251 -2.349 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.818 1.421 -2.354 1.00 1.76 C ATOM 1159 CE2 PHE A 77 68.590 2.584 -3.531 1.00 1.60 C ATOM 1160 CZ PHE A 77 67.532 1.669 -3.533 1.00 1.37 C ATOM 0 H PHE A 77 69.193 4.507 2.289 1.00 0.59 H new ATOM 0 HA PHE A 77 67.838 2.178 1.453 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.825 4.444 0.366 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.522 4.280 -0.038 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.613 1.897 -0.264 1.00 1.51 H new ATOM 0 HD2 PHE A 77 69.756 3.956 -2.347 1.00 1.42 H new ATOM 0 HE1 PHE A 77 66.001 0.715 -2.356 1.00 1.76 H new ATOM 0 HE2 PHE A 77 69.139 2.776 -4.441 1.00 1.60 H new ATOM 0 HZ PHE A 77 67.266 1.154 -4.444 1.00 1.37 H new ATOM 1170 N LEU A 78 71.057 1.984 0.856 1.00 0.57 N ATOM 1171 CA LEU A 78 72.106 0.993 0.481 1.00 0.62 C ATOM 1172 C LEU A 78 72.295 -0.036 1.600 1.00 0.61 C ATOM 1173 O LEU A 78 72.234 -1.229 1.374 1.00 0.68 O ATOM 1174 CB LEU A 78 73.380 1.817 0.289 1.00 0.66 C ATOM 1175 CG LEU A 78 73.576 2.115 -1.198 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.675 3.165 -1.369 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.982 0.832 -1.925 1.00 1.34 C ATOM 0 H LEU A 78 71.404 2.908 1.111 1.00 0.57 H new ATOM 0 HA LEU A 78 71.841 0.435 -0.417 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.312 2.748 0.851 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.240 1.272 0.678 1.00 0.66 H new ATOM 0 HG LEU A 78 72.644 2.493 -1.618 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.814 3.377 -2.429 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.388 4.080 -0.851 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.607 2.788 -0.949 1.00 1.10 H new ATOM 0 HD21 LEU A 78 74.122 1.043 -2.985 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.914 0.455 -1.504 1.00 1.34 H new ATOM 0 HD23 LEU A 78 73.200 0.082 -1.805 1.00 1.34 H new ATOM 1189 N VAL A 79 72.527 0.414 2.802 1.00 0.64 N ATOM 1190 CA VAL A 79 72.724 -0.541 3.932 1.00 0.68 C ATOM 1191 C VAL A 79 71.610 -1.592 3.943 1.00 0.78 C ATOM 1192 O VAL A 79 71.864 -2.779 3.944 1.00 0.92 O ATOM 1193 CB VAL A 79 72.660 0.320 5.193 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.809 -0.571 6.428 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.795 1.346 5.167 1.00 0.91 C ATOM 0 H VAL A 79 72.589 1.401 3.052 1.00 0.64 H new ATOM 0 HA VAL A 79 73.667 -1.082 3.853 1.00 0.68 H new ATOM 0 HB VAL A 79 71.701 0.837 5.231 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.763 0.043 7.327 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.002 -1.304 6.448 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.768 -1.088 6.390 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.750 1.961 6.066 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.753 0.828 5.129 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.691 1.981 4.287 1.00 0.91 H new ATOM 1205 N MET A 80 70.376 -1.166 3.950 1.00 0.82 N ATOM 1206 CA MET A 80 69.252 -2.146 3.961 1.00 0.93 C ATOM 1207 C MET A 80 69.529 -3.272 2.961 1.00 0.92 C ATOM 1208 O MET A 80 69.106 -4.396 3.141 1.00 0.99 O ATOM 1209 CB MET A 80 68.021 -1.344 3.541 1.00 1.04 C ATOM 1210 CG MET A 80 66.874 -1.620 4.517 1.00 1.05 C ATOM 1211 SD MET A 80 65.582 -0.373 4.296 1.00 1.64 S ATOM 1212 CE MET A 80 64.755 -1.149 2.886 1.00 1.27 C ATOM 0 H MET A 80 70.098 -0.185 3.949 1.00 0.82 H new ATOM 0 HA MET A 80 69.117 -2.612 4.937 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.254 -0.279 3.529 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.724 -1.617 2.528 1.00 1.04 H new ATOM 0 HG2 MET A 80 66.467 -2.616 4.344 1.00 1.05 H new ATOM 0 HG3 MET A 80 67.242 -1.600 5.543 1.00 1.05 H new ATOM 0 HE1 MET A 80 64.429 -0.379 2.187 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.448 -1.825 2.385 1.00 1.27 H new ATOM 0 HE3 MET A 80 63.889 -1.711 3.236 1.00 1.27 H new ATOM 1222 N MET A 81 70.241 -2.976 1.908 1.00 0.86 N ATOM 1223 CA MET A 81 70.551 -4.025 0.894 1.00 0.88 C ATOM 1224 C MET A 81 71.676 -4.931 1.403 1.00 0.90 C ATOM 1225 O MET A 81 71.473 -6.100 1.664 1.00 1.04 O ATOM 1226 CB MET A 81 71.004 -3.252 -0.345 1.00 0.86 C ATOM 1227 CG MET A 81 69.981 -3.442 -1.466 1.00 0.97 C ATOM 1228 SD MET A 81 70.079 -2.048 -2.616 1.00 1.31 S ATOM 1229 CE MET A 81 68.364 -2.107 -3.190 1.00 0.93 C ATOM 0 H MET A 81 70.622 -2.052 1.705 1.00 0.86 H new ATOM 0 HA MET A 81 69.695 -4.667 0.684 1.00 0.88 H new ATOM 0 HB2 MET A 81 71.108 -2.193 -0.108 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.984 -3.604 -0.668 1.00 0.86 H new ATOM 0 HG2 MET A 81 70.173 -4.376 -1.993 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.977 -3.512 -1.048 1.00 0.97 H new ATOM 0 HE1 MET A 81 68.203 -1.328 -3.936 1.00 0.93 H new ATOM 0 HE2 MET A 81 68.162 -3.082 -3.634 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.692 -1.946 -2.347 1.00 0.93 H new ATOM 1239 N VAL A 82 72.859 -4.399 1.549 1.00 0.81 N ATOM 1240 CA VAL A 82 73.993 -5.231 2.045 1.00 0.87 C ATOM 1241 C VAL A 82 73.577 -5.969 3.319 1.00 0.93 C ATOM 1242 O VAL A 82 74.095 -7.021 3.637 1.00 1.06 O ATOM 1243 CB VAL A 82 75.120 -4.239 2.339 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.563 -3.041 3.109 1.00 1.12 C ATOM 1245 CG2 VAL A 82 76.194 -4.920 3.187 1.00 1.38 C ATOM 0 H VAL A 82 73.089 -3.426 1.347 1.00 0.81 H new ATOM 0 HA VAL A 82 74.302 -5.987 1.322 1.00 0.87 H new ATOM 0 HB VAL A 82 75.553 -3.901 1.397 1.00 0.86 H new ATOM 0 HG11 VAL A 82 75.368 -2.336 3.317 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.795 -2.549 2.511 1.00 1.12 H new ATOM 0 HG13 VAL A 82 74.128 -3.383 4.048 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.996 -4.212 3.396 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.756 -5.259 4.126 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.597 -5.776 2.645 1.00 1.38 H new ATOM 1255 N ARG A 83 72.640 -5.427 4.048 1.00 0.92 N ATOM 1256 CA ARG A 83 72.185 -6.097 5.298 1.00 1.06 C ATOM 1257 C ARG A 83 71.662 -7.500 4.975 1.00 1.17 C ATOM 1258 O ARG A 83 72.127 -8.486 5.512 1.00 1.35 O ATOM 1259 CB ARG A 83 71.056 -5.215 5.832 1.00 1.12 C ATOM 1260 CG ARG A 83 71.650 -3.975 6.503 1.00 1.21 C ATOM 1261 CD ARG A 83 71.471 -4.079 8.020 1.00 1.42 C ATOM 1262 NE ARG A 83 70.030 -4.402 8.219 1.00 1.54 N ATOM 1263 CZ ARG A 83 69.566 -4.605 9.422 1.00 1.90 C ATOM 1264 NH1 ARG A 83 69.798 -3.733 10.366 1.00 2.73 N ATOM 1265 NH2 ARG A 83 68.868 -5.677 9.682 1.00 1.93 N ATOM 0 H ARG A 83 72.170 -4.548 3.831 1.00 0.92 H new ATOM 0 HA ARG A 83 72.989 -6.212 6.025 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.395 -4.919 5.017 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.451 -5.773 6.546 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.708 -3.887 6.256 1.00 1.21 H new ATOM 0 HG3 ARG A 83 71.160 -3.076 6.129 1.00 1.21 H new ATOM 0 HD2 ARG A 83 72.111 -4.855 8.440 1.00 1.42 H new ATOM 0 HD3 ARG A 83 71.737 -3.144 8.514 1.00 1.42 H new ATOM 0 HE ARG A 83 69.406 -4.464 7.415 1.00 1.54 H new ATOM 0 HH11 ARG A 83 70.341 -2.894 10.163 1.00 2.73 H new ATOM 0 HH12 ARG A 83 69.436 -3.891 11.306 1.00 2.73 H new ATOM 0 HH21 ARG A 83 68.685 -6.357 8.945 1.00 1.93 H new ATOM 0 HH22 ARG A 83 68.506 -5.834 10.623 1.00 1.93 H new ATOM 1279 N CYS A 84 70.700 -7.595 4.099 1.00 1.21 N ATOM 1280 CA CYS A 84 70.152 -8.932 3.736 1.00 1.46 C ATOM 1281 C CYS A 84 71.166 -9.699 2.883 1.00 1.52 C ATOM 1282 O CYS A 84 71.043 -10.888 2.674 1.00 1.97 O ATOM 1283 CB CYS A 84 68.886 -8.635 2.930 1.00 1.72 C ATOM 1284 SG CYS A 84 67.674 -9.952 3.201 1.00 2.58 S ATOM 0 H CYS A 84 70.270 -6.805 3.619 1.00 1.21 H new ATOM 0 HA CYS A 84 69.941 -9.547 4.611 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.468 -7.674 3.230 1.00 1.72 H new ATOM 0 HB3 CYS A 84 69.127 -8.560 1.869 1.00 1.72 H new ATOM 0 HG CYS A 84 66.598 -9.698 2.518 1.00 2.58 H new ATOM 1290 N MET A 85 72.168 -9.022 2.390 1.00 1.31 N ATOM 1291 CA MET A 85 73.191 -9.710 1.550 1.00 1.51 C ATOM 1292 C MET A 85 74.385 -10.130 2.411 1.00 1.66 C ATOM 1293 O MET A 85 75.434 -10.479 1.908 1.00 2.46 O ATOM 1294 CB MET A 85 73.616 -8.671 0.512 1.00 1.47 C ATOM 1295 CG MET A 85 72.416 -8.303 -0.364 1.00 1.57 C ATOM 1296 SD MET A 85 72.993 -7.849 -2.018 1.00 1.89 S ATOM 1297 CE MET A 85 73.294 -6.096 -1.684 1.00 1.57 C ATOM 0 H MET A 85 72.322 -8.024 2.532 1.00 1.31 H new ATOM 0 HA MET A 85 72.802 -10.615 1.083 1.00 1.51 H new ATOM 0 HB2 MET A 85 74.003 -7.782 1.010 1.00 1.47 H new ATOM 0 HB3 MET A 85 74.422 -9.067 -0.105 1.00 1.47 H new ATOM 0 HG2 MET A 85 71.726 -9.144 -0.426 1.00 1.57 H new ATOM 0 HG3 MET A 85 71.868 -7.473 0.082 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.543 -5.586 -2.615 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.398 -5.649 -1.253 1.00 1.57 H new ATOM 0 HE3 MET A 85 74.123 -5.996 -0.983 1.00 1.57 H new