USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 437 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Set 1.2: A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -172:sc= 1.01 (180deg=0.875) USER MOD Single : A 25 LYS NZ :NH3+ 163:sc= 1.27 (180deg=0.733) USER MOD Single : A 31 GLN : amide:sc= -0.0964 X(o=-0.096,f=-0.21) USER MOD Single : A 33 ASN : amide:sc= 1.17 K(o=1.2,f=-0.043) USER MOD Single : A 40 GLN : amide:sc=-0.00991 X(o=-0.0099,f=-0.43) USER MOD Single : A 41 MET CE :methyl 162:sc= -0.101 (180deg=-0.547) USER MOD Single : A 42 HIS : no HD1:sc= -0.203 X(o=-0.2,f=0.038) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot -7:sc= 0.992 USER MOD Single : A 53 LYS NZ :NH3+ 168:sc= 1.14 (180deg=1.12) USER MOD Single : A 57 SER OG : rot 22:sc= -1.25! USER MOD Single : A 59 THR OG1 : rot 173:sc= 0.617 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ASP A 20 -0.295 0.529 -2.594 1.00 61.01 N ATOM 26 CA ASP A 20 -1.619 0.801 -3.193 1.00 10.24 C ATOM 27 C ASP A 20 -2.005 2.278 -3.148 1.00 53.14 C ATOM 28 O ASP A 20 -3.143 2.625 -2.841 1.00 64.22 O ATOM 29 CB ASP A 20 -2.723 -0.068 -2.549 1.00 64.33 C ATOM 30 CG ASP A 20 -2.899 0.149 -1.054 1.00 62.41 C ATOM 31 OD1 ASP A 20 -3.646 1.070 -0.655 1.00 42.34 O ATOM 32 OD2 ASP A 20 -2.289 -0.605 -0.267 1.00 33.44 O ATOM 0 HA ASP A 20 -1.531 0.528 -4.245 1.00 10.24 H new ATOM 0 HB2 ASP A 20 -3.670 0.139 -3.048 1.00 64.33 H new ATOM 0 HB3 ASP A 20 -2.492 -1.118 -2.727 1.00 64.33 H new ATOM 37 N LYS A 21 -1.071 3.152 -3.497 1.00 3.13 N ATOM 38 CA LYS A 21 -1.351 4.582 -3.503 1.00 44.40 C ATOM 39 C LYS A 21 -1.128 5.177 -4.887 1.00 14.44 C ATOM 40 O LYS A 21 -0.134 4.875 -5.551 1.00 45.33 O ATOM 41 CB LYS A 21 -0.505 5.309 -2.455 1.00 24.24 C ATOM 42 CG LYS A 21 -0.858 4.918 -1.028 1.00 14.14 C ATOM 43 CD LYS A 21 -2.337 5.145 -0.747 1.00 72.13 C ATOM 44 CE LYS A 21 -2.742 4.615 0.618 1.00 44.23 C ATOM 45 NZ LYS A 21 -2.578 3.138 0.722 1.00 22.21 N ATOM 0 H LYS A 21 -0.123 2.901 -3.777 1.00 3.13 H new ATOM 0 HA LYS A 21 -2.401 4.718 -3.244 1.00 44.40 H new ATOM 0 HB2 LYS A 21 0.548 5.094 -2.634 1.00 24.24 H new ATOM 0 HB3 LYS A 21 -0.636 6.385 -2.574 1.00 24.24 H new ATOM 0 HG2 LYS A 21 -0.610 3.869 -0.863 1.00 14.14 H new ATOM 0 HG3 LYS A 21 -0.258 5.501 -0.329 1.00 14.14 H new ATOM 0 HD2 LYS A 21 -2.558 6.211 -0.803 1.00 72.13 H new ATOM 0 HD3 LYS A 21 -2.932 4.656 -1.518 1.00 72.13 H new ATOM 0 HE2 LYS A 21 -2.141 5.100 1.387 1.00 44.23 H new ATOM 0 HE3 LYS A 21 -3.782 4.878 0.814 1.00 44.23 H new ATOM 0 HZ1 LYS A 21 -2.991 2.805 1.616 1.00 22.21 H new ATOM 0 HZ2 LYS A 21 -3.062 2.678 -0.075 1.00 22.21 H new ATOM 0 HZ3 LYS A 21 -1.566 2.898 0.698 1.00 22.21 H new ATOM 59 N ASP A 22 -2.071 6.012 -5.309 1.00 43.31 N ATOM 60 CA ASP A 22 -2.048 6.622 -6.637 1.00 12.55 C ATOM 61 C ASP A 22 -0.857 7.560 -6.789 1.00 71.00 C ATOM 62 O ASP A 22 -0.857 8.666 -6.245 1.00 20.34 O ATOM 63 CB ASP A 22 -3.335 7.425 -6.877 1.00 34.42 C ATOM 64 CG ASP A 22 -4.597 6.673 -6.491 1.00 40.51 C ATOM 65 OD1 ASP A 22 -4.861 6.539 -5.270 1.00 43.22 O ATOM 66 OD2 ASP A 22 -5.336 6.231 -7.394 1.00 3.12 O ATOM 0 H ASP A 22 -2.873 6.286 -4.742 1.00 43.31 H new ATOM 0 HA ASP A 22 -1.967 5.816 -7.366 1.00 12.55 H new ATOM 0 HB2 ASP A 22 -3.286 8.354 -6.308 1.00 34.42 H new ATOM 0 HB3 ASP A 22 -3.392 7.699 -7.930 1.00 34.42 H new ATOM 71 N LEU A 23 0.148 7.126 -7.534 1.00 43.23 N ATOM 72 CA LEU A 23 1.321 7.956 -7.778 1.00 35.11 C ATOM 73 C LEU A 23 1.057 8.915 -8.933 1.00 22.00 C ATOM 74 O LEU A 23 1.441 10.084 -8.893 1.00 60.31 O ATOM 75 CB LEU A 23 2.545 7.090 -8.099 1.00 41.10 C ATOM 76 CG LEU A 23 3.869 7.856 -8.219 1.00 61.23 C ATOM 77 CD1 LEU A 23 4.265 8.454 -6.876 1.00 14.13 C ATOM 78 CD2 LEU A 23 4.972 6.946 -8.743 1.00 44.23 C ATOM 0 H LEU A 23 0.177 6.209 -7.979 1.00 43.23 H new ATOM 0 HA LEU A 23 1.524 8.528 -6.873 1.00 35.11 H new ATOM 0 HB2 LEU A 23 2.650 6.333 -7.321 1.00 41.10 H new ATOM 0 HB3 LEU A 23 2.362 6.562 -9.035 1.00 41.10 H new ATOM 0 HG LEU A 23 3.729 8.669 -8.931 1.00 61.23 H new ATOM 0 HD11 LEU A 23 5.206 8.993 -6.981 1.00 14.13 H new ATOM 0 HD12 LEU A 23 3.488 9.142 -6.541 1.00 14.13 H new ATOM 0 HD13 LEU A 23 4.384 7.656 -6.143 1.00 14.13 H new ATOM 0 HD21 LEU A 23 5.902 7.509 -8.820 1.00 44.23 H new ATOM 0 HD22 LEU A 23 5.110 6.110 -8.058 1.00 44.23 H new ATOM 0 HD23 LEU A 23 4.694 6.567 -9.727 1.00 44.23 H new ATOM 90 N LEU A 24 0.386 8.411 -9.955 1.00 74.21 N ATOM 91 CA LEU A 24 0.115 9.182 -11.155 1.00 63.30 C ATOM 92 C LEU A 24 -1.383 9.205 -11.439 1.00 52.23 C ATOM 93 O LEU A 24 -2.089 8.240 -11.164 1.00 13.43 O ATOM 94 CB LEU A 24 0.868 8.570 -12.342 1.00 70.31 C ATOM 95 CG LEU A 24 2.393 8.536 -12.207 1.00 2.25 C ATOM 96 CD1 LEU A 24 3.000 7.671 -13.303 1.00 65.41 C ATOM 97 CD2 LEU A 24 2.971 9.945 -12.251 1.00 34.23 C ATOM 0 H LEU A 24 0.016 7.461 -9.976 1.00 74.21 H new ATOM 0 HA LEU A 24 0.456 10.206 -11.005 1.00 63.30 H new ATOM 0 HB2 LEU A 24 0.511 7.551 -12.490 1.00 70.31 H new ATOM 0 HB3 LEU A 24 0.612 9.131 -13.241 1.00 70.31 H new ATOM 0 HG LEU A 24 2.644 8.099 -11.241 1.00 2.25 H new ATOM 0 HD11 LEU A 24 4.085 7.655 -13.195 1.00 65.41 H new ATOM 0 HD12 LEU A 24 2.613 6.655 -13.221 1.00 65.41 H new ATOM 0 HD13 LEU A 24 2.738 8.082 -14.278 1.00 65.41 H new ATOM 0 HD21 LEU A 24 4.056 9.897 -12.153 1.00 34.23 H new ATOM 0 HD22 LEU A 24 2.713 10.415 -13.200 1.00 34.23 H new ATOM 0 HD23 LEU A 24 2.559 10.533 -11.431 1.00 34.23 H new ATOM 109 N LYS A 25 -1.872 10.310 -11.974 1.00 52.15 N ATOM 110 CA LYS A 25 -3.288 10.425 -12.297 1.00 63.21 C ATOM 111 C LYS A 25 -3.485 10.652 -13.789 1.00 72.44 C ATOM 112 O LYS A 25 -3.047 11.665 -14.334 1.00 0.24 O ATOM 113 CB LYS A 25 -3.945 11.573 -11.516 1.00 52.23 C ATOM 114 CG LYS A 25 -4.241 11.272 -10.048 1.00 22.45 C ATOM 115 CD LYS A 25 -2.980 11.212 -9.199 1.00 73.05 C ATOM 116 CE LYS A 25 -3.312 11.086 -7.720 1.00 41.24 C ATOM 117 NZ LYS A 25 -2.089 11.033 -6.875 1.00 45.43 N ATOM 0 H LYS A 25 -1.316 11.137 -12.194 1.00 52.15 H new ATOM 0 HA LYS A 25 -3.764 9.487 -12.010 1.00 63.21 H new ATOM 0 HB2 LYS A 25 -3.294 12.446 -11.568 1.00 52.23 H new ATOM 0 HB3 LYS A 25 -4.878 11.841 -12.011 1.00 52.23 H new ATOM 0 HG2 LYS A 25 -4.906 12.038 -9.651 1.00 22.45 H new ATOM 0 HG3 LYS A 25 -4.770 10.322 -9.975 1.00 22.45 H new ATOM 0 HD2 LYS A 25 -2.370 10.364 -9.510 1.00 73.05 H new ATOM 0 HD3 LYS A 25 -2.385 12.110 -9.365 1.00 73.05 H new ATOM 0 HE2 LYS A 25 -3.927 11.932 -7.414 1.00 41.24 H new ATOM 0 HE3 LYS A 25 -3.904 10.185 -7.557 1.00 41.24 H new ATOM 0 HZ1 LYS A 25 -2.341 11.236 -5.887 1.00 45.43 H new ATOM 0 HZ2 LYS A 25 -1.665 10.085 -6.937 1.00 45.43 H new ATOM 0 HZ3 LYS A 25 -1.405 11.741 -7.210 1.00 45.43 H new ATOM 131 N GLY A 26 -4.131 9.702 -14.451 1.00 15.30 N ATOM 132 CA GLY A 26 -4.477 9.877 -15.847 1.00 71.21 C ATOM 133 C GLY A 26 -3.450 9.293 -16.798 1.00 53.33 C ATOM 134 O GLY A 26 -3.763 9.018 -17.956 1.00 63.23 O ATOM 0 H GLY A 26 -4.422 8.812 -14.046 1.00 15.30 H new ATOM 0 HA2 GLY A 26 -5.444 9.410 -16.036 1.00 71.21 H new ATOM 0 HA3 GLY A 26 -4.591 10.941 -16.055 1.00 71.21 H new ATOM 138 N LEU A 27 -2.228 9.097 -16.320 1.00 35.13 N ATOM 139 CA LEU A 27 -1.168 8.549 -17.160 1.00 22.53 C ATOM 140 C LEU A 27 -1.458 7.097 -17.511 1.00 75.41 C ATOM 141 O LEU A 27 -1.972 6.339 -16.691 1.00 14.05 O ATOM 142 CB LEU A 27 0.205 8.667 -16.486 1.00 33.30 C ATOM 143 CG LEU A 27 0.811 10.076 -16.466 1.00 44.32 C ATOM 144 CD1 LEU A 27 0.139 10.949 -15.416 1.00 11.12 C ATOM 145 CD2 LEU A 27 2.311 10.008 -16.227 1.00 72.53 C ATOM 0 H LEU A 27 -1.946 9.307 -15.362 1.00 35.13 H new ATOM 0 HA LEU A 27 -1.142 9.136 -18.078 1.00 22.53 H new ATOM 0 HB2 LEU A 27 0.118 8.313 -15.459 1.00 33.30 H new ATOM 0 HB3 LEU A 27 0.899 7.999 -16.996 1.00 33.30 H new ATOM 0 HG LEU A 27 0.636 10.531 -17.441 1.00 44.32 H new ATOM 0 HD11 LEU A 27 0.590 11.941 -15.425 1.00 11.12 H new ATOM 0 HD12 LEU A 27 -0.925 11.031 -15.638 1.00 11.12 H new ATOM 0 HD13 LEU A 27 0.270 10.500 -14.431 1.00 11.12 H new ATOM 0 HD21 LEU A 27 2.724 11.017 -16.216 1.00 72.53 H new ATOM 0 HD22 LEU A 27 2.505 9.526 -15.269 1.00 72.53 H new ATOM 0 HD23 LEU A 27 2.781 9.432 -17.025 1.00 72.53 H new ATOM 157 N ASP A 28 -1.137 6.722 -18.739 1.00 70.42 N ATOM 158 CA ASP A 28 -1.412 5.379 -19.227 1.00 33.33 C ATOM 159 C ASP A 28 -0.142 4.532 -19.178 1.00 63.12 C ATOM 160 O ASP A 28 0.920 5.027 -18.806 1.00 21.33 O ATOM 161 CB ASP A 28 -1.954 5.450 -20.660 1.00 14.25 C ATOM 162 CG ASP A 28 -2.745 4.218 -21.049 1.00 2.30 C ATOM 163 OD1 ASP A 28 -2.131 3.202 -21.427 1.00 14.42 O ATOM 164 OD2 ASP A 28 -3.989 4.262 -20.975 1.00 31.34 O ATOM 0 H ASP A 28 -0.684 7.332 -19.419 1.00 70.42 H new ATOM 0 HA ASP A 28 -2.163 4.912 -18.589 1.00 33.33 H new ATOM 0 HB2 ASP A 28 -2.589 6.331 -20.761 1.00 14.25 H new ATOM 0 HB3 ASP A 28 -1.122 5.576 -21.353 1.00 14.25 H new ATOM 169 N GLN A 29 -0.257 3.272 -19.578 1.00 24.11 N ATOM 170 CA GLN A 29 0.861 2.332 -19.553 1.00 61.25 C ATOM 171 C GLN A 29 1.999 2.833 -20.436 1.00 23.43 C ATOM 172 O GLN A 29 3.164 2.810 -20.045 1.00 74.20 O ATOM 173 CB GLN A 29 0.388 0.957 -20.032 1.00 40.31 C ATOM 174 CG GLN A 29 1.486 -0.091 -20.110 1.00 42.34 C ATOM 175 CD GLN A 29 0.982 -1.421 -20.640 1.00 4.50 C ATOM 176 OE1 GLN A 29 -0.179 -1.784 -20.442 1.00 62.35 O ATOM 177 NE2 GLN A 29 1.848 -2.152 -21.323 1.00 63.41 N ATOM 0 H GLN A 29 -1.127 2.871 -19.929 1.00 24.11 H new ATOM 0 HA GLN A 29 1.230 2.249 -18.531 1.00 61.25 H new ATOM 0 HB2 GLN A 29 -0.392 0.600 -19.359 1.00 40.31 H new ATOM 0 HB3 GLN A 29 -0.066 1.065 -21.017 1.00 40.31 H new ATOM 0 HG2 GLN A 29 2.287 0.273 -20.754 1.00 42.34 H new ATOM 0 HG3 GLN A 29 1.915 -0.237 -19.119 1.00 42.34 H new ATOM 0 HE21 GLN A 29 2.800 -1.815 -21.464 1.00 63.41 H new ATOM 0 HE22 GLN A 29 1.563 -3.053 -21.708 1.00 63.41 H new ATOM 186 N GLU A 30 1.633 3.306 -21.618 1.00 12.04 N ATOM 187 CA GLU A 30 2.593 3.822 -22.586 1.00 52.40 C ATOM 188 C GLU A 30 3.322 5.060 -22.055 1.00 52.10 C ATOM 189 O GLU A 30 4.475 5.308 -22.407 1.00 51.53 O ATOM 190 CB GLU A 30 1.876 4.131 -23.906 1.00 12.10 C ATOM 191 CG GLU A 30 0.605 4.954 -23.742 1.00 51.52 C ATOM 192 CD GLU A 30 -0.262 4.941 -24.985 1.00 13.12 C ATOM 193 OE1 GLU A 30 -0.733 3.850 -25.379 1.00 64.43 O ATOM 194 OE2 GLU A 30 -0.498 6.020 -25.564 1.00 32.41 O ATOM 0 H GLU A 30 0.664 3.344 -21.934 1.00 12.04 H new ATOM 0 HA GLU A 30 3.350 3.058 -22.761 1.00 52.40 H new ATOM 0 HB2 GLU A 30 2.561 4.666 -24.563 1.00 12.10 H new ATOM 0 HB3 GLU A 30 1.628 3.192 -24.401 1.00 12.10 H new ATOM 0 HG2 GLU A 30 0.032 4.567 -22.900 1.00 51.52 H new ATOM 0 HG3 GLU A 30 0.871 5.983 -23.500 1.00 51.52 H new ATOM 201 N GLN A 31 2.655 5.818 -21.191 1.00 2.14 N ATOM 202 CA GLN A 31 3.245 7.026 -20.618 1.00 74.14 C ATOM 203 C GLN A 31 4.057 6.689 -19.369 1.00 43.11 C ATOM 204 O GLN A 31 5.025 7.373 -19.035 1.00 33.23 O ATOM 205 CB GLN A 31 2.153 8.048 -20.278 1.00 14.35 C ATOM 206 CG GLN A 31 1.321 8.471 -21.480 1.00 65.42 C ATOM 207 CD GLN A 31 2.160 9.081 -22.586 1.00 65.13 C ATOM 208 OE1 GLN A 31 2.660 8.374 -23.460 1.00 71.12 O ATOM 209 NE2 GLN A 31 2.312 10.395 -22.564 1.00 71.30 N ATOM 0 H GLN A 31 1.707 5.619 -20.872 1.00 2.14 H new ATOM 0 HA GLN A 31 3.914 7.462 -21.360 1.00 74.14 H new ATOM 0 HB2 GLN A 31 1.493 7.624 -19.521 1.00 14.35 H new ATOM 0 HB3 GLN A 31 2.617 8.931 -19.839 1.00 14.35 H new ATOM 0 HG2 GLN A 31 0.787 7.605 -21.870 1.00 65.42 H new ATOM 0 HG3 GLN A 31 0.569 9.192 -21.160 1.00 65.42 H new ATOM 0 HE21 GLN A 31 1.881 10.946 -21.822 1.00 71.30 H new ATOM 0 HE22 GLN A 31 2.860 10.857 -23.289 1.00 71.30 H new ATOM 218 N ALA A 32 3.664 5.614 -18.697 1.00 41.21 N ATOM 219 CA ALA A 32 4.320 5.178 -17.470 1.00 61.23 C ATOM 220 C ALA A 32 5.737 4.680 -17.737 1.00 15.13 C ATOM 221 O ALA A 32 6.557 4.610 -16.821 1.00 13.13 O ATOM 222 CB ALA A 32 3.496 4.093 -16.792 1.00 42.41 C ATOM 0 H ALA A 32 2.885 5.022 -18.985 1.00 41.21 H new ATOM 0 HA ALA A 32 4.393 6.039 -16.806 1.00 61.23 H new ATOM 0 HB1 ALA A 32 3.996 3.775 -15.877 1.00 42.41 H new ATOM 0 HB2 ALA A 32 2.508 4.485 -16.549 1.00 42.41 H new ATOM 0 HB3 ALA A 32 3.393 3.241 -17.464 1.00 42.41 H new ATOM 228 N ASN A 33 6.010 4.338 -18.994 1.00 73.54 N ATOM 229 CA ASN A 33 7.320 3.824 -19.403 1.00 45.41 C ATOM 230 C ASN A 33 8.454 4.740 -18.935 1.00 32.04 C ATOM 231 O ASN A 33 9.472 4.267 -18.430 1.00 11.33 O ATOM 232 CB ASN A 33 7.374 3.662 -20.928 1.00 25.41 C ATOM 233 CG ASN A 33 8.695 3.085 -21.410 1.00 2.23 C ATOM 234 OD1 ASN A 33 8.874 1.868 -21.461 1.00 40.40 O ATOM 235 ND2 ASN A 33 9.628 3.949 -21.774 1.00 24.21 N ATOM 0 H ASN A 33 5.335 4.408 -19.756 1.00 73.54 H new ATOM 0 HA ASN A 33 7.456 2.851 -18.931 1.00 45.41 H new ATOM 0 HB2 ASN A 33 6.560 3.013 -21.249 1.00 25.41 H new ATOM 0 HB3 ASN A 33 7.213 4.632 -21.398 1.00 25.41 H new ATOM 0 HD21 ASN A 33 10.531 3.613 -22.110 1.00 24.21 H new ATOM 0 HD22 ASN A 33 9.445 4.951 -21.719 1.00 24.21 H new ATOM 242 N GLU A 34 8.266 6.047 -19.089 1.00 40.05 N ATOM 243 CA GLU A 34 9.286 7.017 -18.696 1.00 32.11 C ATOM 244 C GLU A 34 9.400 7.087 -17.177 1.00 40.22 C ATOM 245 O GLU A 34 10.490 7.242 -16.625 1.00 14.12 O ATOM 246 CB GLU A 34 8.950 8.403 -19.255 1.00 14.13 C ATOM 247 CG GLU A 34 8.759 8.426 -20.763 1.00 72.23 C ATOM 248 CD GLU A 34 9.946 7.851 -21.503 1.00 43.20 C ATOM 249 OE1 GLU A 34 10.946 8.574 -21.690 1.00 5.22 O ATOM 250 OE2 GLU A 34 9.884 6.668 -21.896 1.00 61.30 O ATOM 0 H GLU A 34 7.420 6.459 -19.482 1.00 40.05 H new ATOM 0 HA GLU A 34 10.242 6.691 -19.107 1.00 32.11 H new ATOM 0 HB2 GLU A 34 8.040 8.767 -18.777 1.00 14.13 H new ATOM 0 HB3 GLU A 34 9.749 9.095 -18.989 1.00 14.13 H new ATOM 0 HG2 GLU A 34 7.864 7.860 -21.022 1.00 72.23 H new ATOM 0 HG3 GLU A 34 8.593 9.452 -21.090 1.00 72.23 H new ATOM 257 N VAL A 35 8.264 6.945 -16.511 1.00 45.30 N ATOM 258 CA VAL A 35 8.198 7.045 -15.061 1.00 4.41 C ATOM 259 C VAL A 35 8.864 5.845 -14.394 1.00 73.23 C ATOM 260 O VAL A 35 9.653 5.998 -13.463 1.00 31.45 O ATOM 261 CB VAL A 35 6.734 7.165 -14.588 1.00 3.42 C ATOM 262 CG1 VAL A 35 6.645 7.158 -13.068 1.00 62.42 C ATOM 263 CG2 VAL A 35 6.103 8.431 -15.150 1.00 44.11 C ATOM 0 H VAL A 35 7.366 6.758 -16.958 1.00 45.30 H new ATOM 0 HA VAL A 35 8.739 7.945 -14.768 1.00 4.41 H new ATOM 0 HB VAL A 35 6.185 6.300 -14.960 1.00 3.42 H new ATOM 0 HG11 VAL A 35 5.602 7.244 -12.764 1.00 62.42 H new ATOM 0 HG12 VAL A 35 7.059 6.226 -12.684 1.00 62.42 H new ATOM 0 HG13 VAL A 35 7.210 7.999 -12.667 1.00 62.42 H new ATOM 0 HG21 VAL A 35 5.070 8.505 -14.810 1.00 44.11 H new ATOM 0 HG22 VAL A 35 6.662 9.301 -14.804 1.00 44.11 H new ATOM 0 HG23 VAL A 35 6.124 8.396 -16.239 1.00 44.11 H new ATOM 273 N ILE A 36 8.560 4.648 -14.880 1.00 42.42 N ATOM 274 CA ILE A 36 9.135 3.443 -14.302 1.00 64.12 C ATOM 275 C ILE A 36 10.627 3.347 -14.631 1.00 54.21 C ATOM 276 O ILE A 36 11.401 2.751 -13.880 1.00 61.45 O ATOM 277 CB ILE A 36 8.396 2.163 -14.766 1.00 75.21 C ATOM 278 CG1 ILE A 36 8.914 0.939 -14.001 1.00 13.45 C ATOM 279 CG2 ILE A 36 8.544 1.960 -16.268 1.00 62.43 C ATOM 280 CD1 ILE A 36 8.152 -0.335 -14.298 1.00 42.51 C ATOM 0 H ILE A 36 7.927 4.488 -15.663 1.00 42.42 H new ATOM 0 HA ILE A 36 9.014 3.515 -13.221 1.00 64.12 H new ATOM 0 HB ILE A 36 7.335 2.285 -14.547 1.00 75.21 H new ATOM 0 HG12 ILE A 36 9.965 0.788 -14.245 1.00 13.45 H new ATOM 0 HG13 ILE A 36 8.861 1.142 -12.931 1.00 13.45 H new ATOM 0 HG21 ILE A 36 8.016 1.055 -16.567 1.00 62.43 H new ATOM 0 HG22 ILE A 36 8.122 2.816 -16.794 1.00 62.43 H new ATOM 0 HG23 ILE A 36 9.600 1.864 -16.520 1.00 62.43 H new ATOM 0 HD11 ILE A 36 8.577 -1.156 -13.720 1.00 42.51 H new ATOM 0 HD12 ILE A 36 7.104 -0.204 -14.027 1.00 42.51 H new ATOM 0 HD13 ILE A 36 8.226 -0.564 -15.361 1.00 42.51 H new ATOM 292 N ALA A 37 11.032 3.967 -15.738 1.00 50.00 N ATOM 293 CA ALA A 37 12.432 3.962 -16.145 1.00 12.03 C ATOM 294 C ALA A 37 13.289 4.747 -15.160 1.00 61.24 C ATOM 295 O ALA A 37 14.271 4.227 -14.631 1.00 73.31 O ATOM 296 CB ALA A 37 12.589 4.524 -17.550 1.00 65.13 C ATOM 0 H ALA A 37 10.411 4.477 -16.366 1.00 50.00 H new ATOM 0 HA ALA A 37 12.775 2.927 -16.148 1.00 12.03 H new ATOM 0 HB1 ALA A 37 13.642 4.510 -17.832 1.00 65.13 H new ATOM 0 HB2 ALA A 37 12.018 3.916 -18.251 1.00 65.13 H new ATOM 0 HB3 ALA A 37 12.220 5.549 -17.575 1.00 65.13 H new ATOM 302 N VAL A 38 12.897 5.992 -14.892 1.00 1.13 N ATOM 303 CA VAL A 38 13.645 6.843 -13.972 1.00 53.15 C ATOM 304 C VAL A 38 13.616 6.253 -12.561 1.00 11.24 C ATOM 305 O VAL A 38 14.549 6.434 -11.776 1.00 2.31 O ATOM 306 CB VAL A 38 13.101 8.297 -13.955 1.00 61.10 C ATOM 307 CG1 VAL A 38 11.686 8.361 -13.404 1.00 23.24 C ATOM 308 CG2 VAL A 38 14.028 9.211 -13.167 1.00 5.35 C ATOM 0 H VAL A 38 12.070 6.431 -15.297 1.00 1.13 H new ATOM 0 HA VAL A 38 14.675 6.881 -14.326 1.00 53.15 H new ATOM 0 HB VAL A 38 13.067 8.646 -14.987 1.00 61.10 H new ATOM 0 HG11 VAL A 38 11.340 9.395 -13.408 1.00 23.24 H new ATOM 0 HG12 VAL A 38 11.026 7.755 -14.025 1.00 23.24 H new ATOM 0 HG13 VAL A 38 11.675 7.979 -12.383 1.00 23.24 H new ATOM 0 HG21 VAL A 38 13.627 10.225 -13.168 1.00 5.35 H new ATOM 0 HG22 VAL A 38 14.106 8.853 -12.140 1.00 5.35 H new ATOM 0 HG23 VAL A 38 15.016 9.211 -13.627 1.00 5.35 H new ATOM 318 N LEU A 39 12.548 5.525 -12.258 1.00 24.42 N ATOM 319 CA LEU A 39 12.407 4.870 -10.969 1.00 61.24 C ATOM 320 C LEU A 39 13.411 3.724 -10.855 1.00 0.54 C ATOM 321 O LEU A 39 14.151 3.623 -9.873 1.00 53.40 O ATOM 322 CB LEU A 39 10.981 4.340 -10.801 1.00 60.32 C ATOM 323 CG LEU A 39 10.482 4.266 -9.360 1.00 23.34 C ATOM 324 CD1 LEU A 39 10.296 5.663 -8.788 1.00 32.42 C ATOM 325 CD2 LEU A 39 9.187 3.477 -9.278 1.00 74.40 C ATOM 0 H LEU A 39 11.764 5.375 -12.893 1.00 24.42 H new ATOM 0 HA LEU A 39 12.606 5.595 -10.180 1.00 61.24 H new ATOM 0 HB2 LEU A 39 10.304 4.976 -11.371 1.00 60.32 H new ATOM 0 HB3 LEU A 39 10.927 3.344 -11.239 1.00 60.32 H new ATOM 0 HG LEU A 39 11.233 3.747 -8.764 1.00 23.34 H new ATOM 0 HD11 LEU A 39 9.940 5.591 -7.760 1.00 32.42 H new ATOM 0 HD12 LEU A 39 11.248 6.193 -8.806 1.00 32.42 H new ATOM 0 HD13 LEU A 39 9.566 6.207 -9.387 1.00 32.42 H new ATOM 0 HD21 LEU A 39 8.850 3.437 -8.242 1.00 74.40 H new ATOM 0 HD22 LEU A 39 8.426 3.962 -9.889 1.00 74.40 H new ATOM 0 HD23 LEU A 39 9.354 2.464 -9.644 1.00 74.40 H new ATOM 337 N GLN A 40 13.450 2.880 -11.887 1.00 3.32 N ATOM 338 CA GLN A 40 14.373 1.747 -11.936 1.00 73.14 C ATOM 339 C GLN A 40 15.824 2.221 -11.881 1.00 31.50 C ATOM 340 O GLN A 40 16.698 1.518 -11.375 1.00 52.03 O ATOM 341 CB GLN A 40 14.138 0.921 -13.208 1.00 34.13 C ATOM 342 CG GLN A 40 15.142 -0.209 -13.403 1.00 13.23 C ATOM 343 CD GLN A 40 15.121 -1.232 -12.281 1.00 52.53 C ATOM 344 OE1 GLN A 40 14.081 -1.488 -11.670 1.00 54.22 O ATOM 345 NE2 GLN A 40 16.276 -1.808 -11.988 1.00 43.31 N ATOM 0 H GLN A 40 12.848 2.962 -12.706 1.00 3.32 H new ATOM 0 HA GLN A 40 14.183 1.120 -11.065 1.00 73.14 H new ATOM 0 HB2 GLN A 40 13.133 0.500 -13.176 1.00 34.13 H new ATOM 0 HB3 GLN A 40 14.178 1.583 -14.073 1.00 34.13 H new ATOM 0 HG2 GLN A 40 14.934 -0.712 -14.347 1.00 13.23 H new ATOM 0 HG3 GLN A 40 16.144 0.214 -13.481 1.00 13.23 H new ATOM 0 HE21 GLN A 40 17.114 -1.569 -12.518 1.00 43.31 H new ATOM 0 HE22 GLN A 40 16.328 -2.491 -11.232 1.00 43.31 H new ATOM 354 N MET A 41 16.072 3.426 -12.387 1.00 31.41 N ATOM 355 CA MET A 41 17.414 4.010 -12.367 1.00 70.41 C ATOM 356 C MET A 41 17.914 4.209 -10.935 1.00 22.23 C ATOM 357 O MET A 41 19.111 4.364 -10.703 1.00 2.51 O ATOM 358 CB MET A 41 17.433 5.348 -13.113 1.00 11.34 C ATOM 359 CG MET A 41 17.187 5.220 -14.607 1.00 62.14 C ATOM 360 SD MET A 41 17.145 6.818 -15.447 1.00 54.11 S ATOM 361 CE MET A 41 18.802 7.418 -15.123 1.00 64.32 C ATOM 0 H MET A 41 15.362 4.019 -12.817 1.00 31.41 H new ATOM 0 HA MET A 41 18.082 3.311 -12.871 1.00 70.41 H new ATOM 0 HB2 MET A 41 16.675 6.003 -12.684 1.00 11.34 H new ATOM 0 HB3 MET A 41 18.398 5.829 -12.953 1.00 11.34 H new ATOM 0 HG2 MET A 41 17.970 4.603 -15.048 1.00 62.14 H new ATOM 0 HG3 MET A 41 16.242 4.703 -14.772 1.00 62.14 H new ATOM 0 HE1 MET A 41 19.042 8.219 -15.822 1.00 64.32 H new ATOM 0 HE2 MET A 41 18.859 7.797 -14.103 1.00 64.32 H new ATOM 0 HE3 MET A 41 19.515 6.603 -15.247 1.00 64.32 H new ATOM 371 N HIS A 42 16.996 4.207 -9.980 1.00 1.21 N ATOM 372 CA HIS A 42 17.360 4.341 -8.575 1.00 43.03 C ATOM 373 C HIS A 42 17.261 3.000 -7.857 1.00 72.04 C ATOM 374 O HIS A 42 17.423 2.929 -6.639 1.00 30.11 O ATOM 375 CB HIS A 42 16.476 5.381 -7.885 1.00 24.20 C ATOM 376 CG HIS A 42 16.789 6.786 -8.291 1.00 22.43 C ATOM 377 ND1 HIS A 42 17.772 7.535 -7.689 1.00 1.04 N ATOM 378 CD2 HIS A 42 16.250 7.577 -9.250 1.00 64.40 C ATOM 379 CE1 HIS A 42 17.828 8.723 -8.258 1.00 51.22 C ATOM 380 NE2 HIS A 42 16.914 8.779 -9.209 1.00 61.21 N ATOM 0 H HIS A 42 15.995 4.114 -10.151 1.00 1.21 H new ATOM 0 HA HIS A 42 18.395 4.679 -8.527 1.00 43.03 H new ATOM 0 HB2 HIS A 42 15.431 5.168 -8.113 1.00 24.20 H new ATOM 0 HB3 HIS A 42 16.592 5.288 -6.805 1.00 24.20 H new ATOM 0 HD2 HIS A 42 15.447 7.312 -9.922 1.00 64.40 H new ATOM 0 HE1 HIS A 42 18.508 9.518 -7.991 1.00 51.22 H new ATOM 0 HE2 HIS A 42 16.731 9.581 -9.812 1.00 61.21 H new ATOM 389 N ASN A 43 16.992 1.943 -8.627 1.00 34.11 N ATOM 390 CA ASN A 43 16.935 0.570 -8.112 1.00 2.43 C ATOM 391 C ASN A 43 15.873 0.417 -7.029 1.00 42.12 C ATOM 392 O ASN A 43 15.946 -0.484 -6.193 1.00 51.31 O ATOM 393 CB ASN A 43 18.301 0.138 -7.571 1.00 0.22 C ATOM 394 CG ASN A 43 19.359 0.042 -8.654 1.00 24.44 C ATOM 395 OD1 ASN A 43 20.041 1.019 -8.959 1.00 21.32 O ATOM 396 ND2 ASN A 43 19.506 -1.137 -9.234 1.00 62.13 N ATOM 0 H ASN A 43 16.807 2.014 -9.628 1.00 34.11 H new ATOM 0 HA ASN A 43 16.661 -0.077 -8.945 1.00 2.43 H new ATOM 0 HB2 ASN A 43 18.628 0.849 -6.812 1.00 0.22 H new ATOM 0 HB3 ASN A 43 18.202 -0.830 -7.079 1.00 0.22 H new ATOM 0 HD21 ASN A 43 20.206 -1.262 -9.965 1.00 62.13 H new ATOM 0 HD22 ASN A 43 18.919 -1.922 -8.951 1.00 62.13 H new ATOM 403 N ILE A 44 14.876 1.284 -7.061 1.00 63.23 N ATOM 404 CA ILE A 44 13.798 1.243 -6.088 1.00 73.54 C ATOM 405 C ILE A 44 12.692 0.309 -6.585 1.00 24.32 C ATOM 406 O ILE A 44 12.526 0.134 -7.795 1.00 25.35 O ATOM 407 CB ILE A 44 13.236 2.661 -5.821 1.00 33.12 C ATOM 408 CG1 ILE A 44 12.147 2.636 -4.744 1.00 44.55 C ATOM 409 CG2 ILE A 44 12.699 3.262 -7.103 1.00 14.55 C ATOM 410 CD1 ILE A 44 11.560 3.998 -4.440 1.00 34.23 C ATOM 0 H ILE A 44 14.790 2.028 -7.753 1.00 63.23 H new ATOM 0 HA ILE A 44 14.192 0.861 -5.146 1.00 73.54 H new ATOM 0 HB ILE A 44 14.052 3.283 -5.454 1.00 33.12 H new ATOM 0 HG12 ILE A 44 11.347 1.969 -5.064 1.00 44.55 H new ATOM 0 HG13 ILE A 44 12.564 2.217 -3.828 1.00 44.55 H new ATOM 0 HG21 ILE A 44 12.307 4.259 -6.901 1.00 14.55 H new ATOM 0 HG22 ILE A 44 13.502 3.330 -7.837 1.00 14.55 H new ATOM 0 HG23 ILE A 44 11.901 2.631 -7.495 1.00 14.55 H new ATOM 0 HD11 ILE A 44 10.796 3.901 -3.669 1.00 34.23 H new ATOM 0 HD12 ILE A 44 12.348 4.664 -4.088 1.00 34.23 H new ATOM 0 HD13 ILE A 44 11.112 4.411 -5.344 1.00 34.23 H new ATOM 422 N GLU A 45 11.974 -0.318 -5.655 1.00 30.42 N ATOM 423 CA GLU A 45 10.911 -1.263 -5.997 1.00 72.31 C ATOM 424 C GLU A 45 9.878 -0.615 -6.920 1.00 73.31 C ATOM 425 O GLU A 45 9.568 0.566 -6.784 1.00 53.41 O ATOM 426 CB GLU A 45 10.231 -1.777 -4.724 1.00 41.32 C ATOM 427 CG GLU A 45 9.228 -2.894 -4.972 1.00 44.22 C ATOM 428 CD GLU A 45 9.847 -4.074 -5.691 1.00 61.14 C ATOM 429 OE1 GLU A 45 10.363 -4.985 -5.013 1.00 54.02 O ATOM 430 OE2 GLU A 45 9.834 -4.088 -6.940 1.00 71.32 O ATOM 0 H GLU A 45 12.110 -0.188 -4.653 1.00 30.42 H new ATOM 0 HA GLU A 45 11.361 -2.104 -6.525 1.00 72.31 H new ATOM 0 HB2 GLU A 45 10.995 -2.134 -4.034 1.00 41.32 H new ATOM 0 HB3 GLU A 45 9.722 -0.947 -4.234 1.00 41.32 H new ATOM 0 HG2 GLU A 45 8.816 -3.227 -4.019 1.00 44.22 H new ATOM 0 HG3 GLU A 45 8.396 -2.508 -5.561 1.00 44.22 H new ATOM 437 N ALA A 46 9.350 -1.398 -7.851 1.00 34.32 N ATOM 438 CA ALA A 46 8.414 -0.884 -8.838 1.00 20.15 C ATOM 439 C ALA A 46 7.250 -1.847 -9.037 1.00 21.03 C ATOM 440 O ALA A 46 7.444 -3.012 -9.390 1.00 72.32 O ATOM 441 CB ALA A 46 9.128 -0.628 -10.158 1.00 24.00 C ATOM 0 H ALA A 46 9.555 -2.393 -7.942 1.00 34.32 H new ATOM 0 HA ALA A 46 8.011 0.060 -8.470 1.00 20.15 H new ATOM 0 HB1 ALA A 46 8.416 -0.243 -10.888 1.00 24.00 H new ATOM 0 HB2 ALA A 46 9.922 0.103 -10.006 1.00 24.00 H new ATOM 0 HB3 ALA A 46 9.558 -1.560 -10.526 1.00 24.00 H new ATOM 447 N ASN A 47 6.041 -1.358 -8.802 1.00 63.44 N ATOM 448 CA ASN A 47 4.839 -2.168 -8.950 1.00 52.22 C ATOM 449 C ASN A 47 3.793 -1.403 -9.754 1.00 65.44 C ATOM 450 O ASN A 47 3.569 -0.219 -9.512 1.00 53.40 O ATOM 451 CB ASN A 47 4.287 -2.534 -7.569 1.00 23.03 C ATOM 452 CG ASN A 47 3.190 -3.581 -7.633 1.00 53.32 C ATOM 453 OD1 ASN A 47 2.004 -3.257 -7.710 1.00 34.04 O ATOM 454 ND2 ASN A 47 3.580 -4.845 -7.618 1.00 74.14 N ATOM 0 H ASN A 47 5.865 -0.398 -8.506 1.00 63.44 H new ATOM 0 HA ASN A 47 5.087 -3.086 -9.484 1.00 52.22 H new ATOM 0 HB2 ASN A 47 5.100 -2.904 -6.944 1.00 23.03 H new ATOM 0 HB3 ASN A 47 3.899 -1.636 -7.088 1.00 23.03 H new ATOM 0 HD21 ASN A 47 2.888 -5.593 -7.671 1.00 74.14 H new ATOM 0 HD22 ASN A 47 4.572 -5.072 -7.553 1.00 74.14 H new ATOM 461 N LYS A 48 3.160 -2.060 -10.715 1.00 42.24 N ATOM 462 CA LYS A 48 2.190 -1.383 -11.567 1.00 22.43 C ATOM 463 C LYS A 48 0.785 -1.513 -10.992 1.00 64.20 C ATOM 464 O LYS A 48 0.296 -2.620 -10.771 1.00 31.45 O ATOM 465 CB LYS A 48 2.189 -1.943 -12.998 1.00 63.12 C ATOM 466 CG LYS A 48 3.553 -1.998 -13.672 1.00 12.53 C ATOM 467 CD LYS A 48 4.267 -3.313 -13.392 1.00 73.15 C ATOM 468 CE LYS A 48 3.501 -4.499 -13.966 1.00 2.01 C ATOM 469 NZ LYS A 48 4.084 -5.800 -13.542 1.00 1.43 N ATOM 0 H LYS A 48 3.297 -3.049 -10.924 1.00 42.24 H new ATOM 0 HA LYS A 48 2.485 -0.334 -11.602 1.00 22.43 H new ATOM 0 HB2 LYS A 48 1.771 -2.949 -12.977 1.00 63.12 H new ATOM 0 HB3 LYS A 48 1.523 -1.334 -13.609 1.00 63.12 H new ATOM 0 HG2 LYS A 48 3.433 -1.871 -14.748 1.00 12.53 H new ATOM 0 HG3 LYS A 48 4.167 -1.169 -13.320 1.00 12.53 H new ATOM 0 HD2 LYS A 48 5.268 -3.283 -13.822 1.00 73.15 H new ATOM 0 HD3 LYS A 48 4.386 -3.442 -12.316 1.00 73.15 H new ATOM 0 HE2 LYS A 48 2.460 -4.447 -13.646 1.00 2.01 H new ATOM 0 HE3 LYS A 48 3.503 -4.439 -15.054 1.00 2.01 H new ATOM 0 HZ1 LYS A 48 3.532 -6.579 -13.955 1.00 1.43 H new ATOM 0 HZ2 LYS A 48 5.069 -5.862 -13.869 1.00 1.43 H new ATOM 0 HZ3 LYS A 48 4.059 -5.870 -12.505 1.00 1.43 H new ATOM 483 N ILE A 49 0.140 -0.385 -10.744 1.00 10.14 N ATOM 484 CA ILE A 49 -1.254 -0.387 -10.331 1.00 33.41 C ATOM 485 C ILE A 49 -2.124 0.223 -11.419 1.00 14.13 C ATOM 486 O ILE A 49 -2.028 1.416 -11.712 1.00 44.31 O ATOM 487 CB ILE A 49 -1.487 0.361 -8.997 1.00 22.00 C ATOM 488 CG1 ILE A 49 -0.718 1.683 -8.964 1.00 12.02 C ATOM 489 CG2 ILE A 49 -1.099 -0.519 -7.819 1.00 31.22 C ATOM 490 CD1 ILE A 49 -0.982 2.507 -7.723 1.00 12.21 C ATOM 0 H ILE A 49 0.558 0.542 -10.821 1.00 10.14 H new ATOM 0 HA ILE A 49 -1.532 -1.429 -10.170 1.00 33.41 H new ATOM 0 HB ILE A 49 -2.549 0.593 -8.920 1.00 22.00 H new ATOM 0 HG12 ILE A 49 0.350 1.474 -9.031 1.00 12.02 H new ATOM 0 HG13 ILE A 49 -0.984 2.270 -9.843 1.00 12.02 H new ATOM 0 HG21 ILE A 49 -1.269 0.023 -6.889 1.00 31.22 H new ATOM 0 HG22 ILE A 49 -1.704 -1.425 -7.827 1.00 31.22 H new ATOM 0 HG23 ILE A 49 -0.045 -0.786 -7.896 1.00 31.22 H new ATOM 0 HD11 ILE A 49 -0.403 3.430 -7.769 1.00 12.21 H new ATOM 0 HD12 ILE A 49 -2.044 2.747 -7.665 1.00 12.21 H new ATOM 0 HD13 ILE A 49 -0.689 1.939 -6.840 1.00 12.21 H new ATOM 502 N ASP A 50 -2.943 -0.607 -12.042 1.00 43.11 N ATOM 503 CA ASP A 50 -3.841 -0.141 -13.083 1.00 35.12 C ATOM 504 C ASP A 50 -5.273 -0.137 -12.570 1.00 55.54 C ATOM 505 O ASP A 50 -5.680 -1.032 -11.825 1.00 75.31 O ATOM 506 CB ASP A 50 -3.726 -1.011 -14.340 1.00 72.33 C ATOM 507 CG ASP A 50 -4.502 -2.310 -14.249 1.00 2.42 C ATOM 508 OD1 ASP A 50 -4.041 -3.246 -13.557 1.00 74.14 O ATOM 509 OD2 ASP A 50 -5.571 -2.409 -14.891 1.00 63.35 O ATOM 0 H ASP A 50 -3.004 -1.606 -11.845 1.00 43.11 H new ATOM 0 HA ASP A 50 -3.556 0.876 -13.352 1.00 35.12 H new ATOM 0 HB2 ASP A 50 -4.083 -0.443 -15.199 1.00 72.33 H new ATOM 0 HB3 ASP A 50 -2.675 -1.237 -14.521 1.00 72.33 H new ATOM 514 N SER A 51 -6.017 0.888 -12.947 1.00 63.55 N ATOM 515 CA SER A 51 -7.413 1.025 -12.561 1.00 14.14 C ATOM 516 C SER A 51 -8.117 1.995 -13.500 1.00 20.35 C ATOM 517 O SER A 51 -7.510 2.956 -13.964 1.00 53.35 O ATOM 518 CB SER A 51 -7.536 1.522 -11.113 1.00 74.02 C ATOM 519 OG SER A 51 -7.035 0.569 -10.192 1.00 42.44 O ATOM 0 H SER A 51 -5.671 1.650 -13.530 1.00 63.55 H new ATOM 0 HA SER A 51 -7.885 0.045 -12.630 1.00 14.14 H new ATOM 0 HB2 SER A 51 -6.990 2.459 -11.001 1.00 74.02 H new ATOM 0 HB3 SER A 51 -8.581 1.733 -10.887 1.00 74.02 H new ATOM 0 HG SER A 51 -6.817 -0.261 -10.666 1.00 42.44 H new ATOM 525 N GLY A 52 -9.393 1.752 -13.763 1.00 4.34 N ATOM 526 CA GLY A 52 -10.160 2.627 -14.637 1.00 11.04 C ATOM 527 C GLY A 52 -10.270 4.040 -14.095 1.00 2.24 C ATOM 528 O GLY A 52 -10.453 4.993 -14.849 1.00 53.32 O ATOM 0 H GLY A 52 -9.916 0.961 -13.386 1.00 4.34 H new ATOM 0 HA2 GLY A 52 -9.691 2.654 -15.621 1.00 11.04 H new ATOM 0 HA3 GLY A 52 -11.160 2.214 -14.772 1.00 11.04 H new ATOM 532 N LYS A 53 -10.149 4.176 -12.782 1.00 4.24 N ATOM 533 CA LYS A 53 -10.235 5.478 -12.135 1.00 21.21 C ATOM 534 C LYS A 53 -8.856 6.120 -12.003 1.00 41.32 C ATOM 535 O LYS A 53 -8.735 7.298 -11.667 1.00 61.44 O ATOM 536 CB LYS A 53 -10.898 5.330 -10.757 1.00 61.42 C ATOM 537 CG LYS A 53 -10.148 4.423 -9.781 1.00 54.25 C ATOM 538 CD LYS A 53 -9.143 5.197 -8.933 1.00 15.21 C ATOM 539 CE LYS A 53 -8.472 4.299 -7.900 1.00 11.22 C ATOM 540 NZ LYS A 53 -7.620 5.070 -6.953 1.00 42.22 N ATOM 0 H LYS A 53 -9.990 3.398 -12.142 1.00 4.24 H new ATOM 0 HA LYS A 53 -10.846 6.134 -12.756 1.00 21.21 H new ATOM 0 HB2 LYS A 53 -10.998 6.319 -10.309 1.00 61.42 H new ATOM 0 HB3 LYS A 53 -11.906 4.939 -10.894 1.00 61.42 H new ATOM 0 HG2 LYS A 53 -10.864 3.924 -9.128 1.00 54.25 H new ATOM 0 HG3 LYS A 53 -9.627 3.644 -10.338 1.00 54.25 H new ATOM 0 HD2 LYS A 53 -8.385 5.639 -9.579 1.00 15.21 H new ATOM 0 HD3 LYS A 53 -9.649 6.019 -8.427 1.00 15.21 H new ATOM 0 HE2 LYS A 53 -9.235 3.758 -7.341 1.00 11.22 H new ATOM 0 HE3 LYS A 53 -7.862 3.554 -8.410 1.00 11.22 H new ATOM 0 HZ1 LYS A 53 -7.349 4.461 -6.155 1.00 42.22 H new ATOM 0 HZ2 LYS A 53 -6.764 5.398 -7.444 1.00 42.22 H new ATOM 0 HZ3 LYS A 53 -8.151 5.891 -6.597 1.00 42.22 H new ATOM 554 N LEU A 54 -7.827 5.337 -12.279 1.00 71.34 N ATOM 555 CA LEU A 54 -6.455 5.742 -12.001 1.00 61.41 C ATOM 556 C LEU A 54 -5.650 5.900 -13.290 1.00 61.44 C ATOM 557 O LEU A 54 -4.998 6.924 -13.511 1.00 32.25 O ATOM 558 CB LEU A 54 -5.816 4.689 -11.075 1.00 14.14 C ATOM 559 CG LEU A 54 -4.408 4.984 -10.537 1.00 12.32 C ATOM 560 CD1 LEU A 54 -4.119 4.106 -9.328 1.00 25.15 C ATOM 561 CD2 LEU A 54 -3.351 4.735 -11.599 1.00 13.51 C ATOM 0 H LEU A 54 -7.914 4.411 -12.698 1.00 71.34 H new ATOM 0 HA LEU A 54 -6.455 6.715 -11.509 1.00 61.41 H new ATOM 0 HB2 LEU A 54 -6.479 4.543 -10.222 1.00 14.14 H new ATOM 0 HB3 LEU A 54 -5.779 3.743 -11.615 1.00 14.14 H new ATOM 0 HG LEU A 54 -4.373 6.035 -10.250 1.00 12.32 H new ATOM 0 HD11 LEU A 54 -3.119 4.321 -8.953 1.00 25.15 H new ATOM 0 HD12 LEU A 54 -4.851 4.310 -8.547 1.00 25.15 H new ATOM 0 HD13 LEU A 54 -4.180 3.057 -9.617 1.00 25.15 H new ATOM 0 HD21 LEU A 54 -2.365 4.952 -11.189 1.00 13.51 H new ATOM 0 HD22 LEU A 54 -3.391 3.692 -11.915 1.00 13.51 H new ATOM 0 HD23 LEU A 54 -3.538 5.381 -12.457 1.00 13.51 H new ATOM 573 N GLY A 55 -5.716 4.886 -14.137 1.00 71.33 N ATOM 574 CA GLY A 55 -4.816 4.786 -15.261 1.00 32.21 C ATOM 575 C GLY A 55 -3.730 3.775 -14.963 1.00 14.24 C ATOM 576 O GLY A 55 -4.027 2.633 -14.607 1.00 51.14 O ATOM 0 H GLY A 55 -6.387 4.122 -14.062 1.00 71.33 H new ATOM 0 HA2 GLY A 55 -5.367 4.489 -16.154 1.00 32.21 H new ATOM 0 HA3 GLY A 55 -4.372 5.759 -15.470 1.00 32.21 H new ATOM 580 N TYR A 56 -2.479 4.194 -15.079 1.00 45.31 N ATOM 581 CA TYR A 56 -1.348 3.361 -14.696 1.00 45.33 C ATOM 582 C TYR A 56 -0.395 4.133 -13.797 1.00 40.41 C ATOM 583 O TYR A 56 0.150 5.166 -14.188 1.00 14.12 O ATOM 584 CB TYR A 56 -0.598 2.850 -15.929 1.00 10.41 C ATOM 585 CG TYR A 56 -1.142 1.552 -16.483 1.00 12.14 C ATOM 586 CD1 TYR A 56 -2.258 1.535 -17.309 1.00 44.14 C ATOM 587 CD2 TYR A 56 -0.524 0.342 -16.188 1.00 34.23 C ATOM 588 CE1 TYR A 56 -2.750 0.347 -17.815 1.00 45.12 C ATOM 589 CE2 TYR A 56 -1.010 -0.849 -16.689 1.00 52.44 C ATOM 590 CZ TYR A 56 -2.121 -0.841 -17.507 1.00 4.32 C ATOM 591 OH TYR A 56 -2.611 -2.025 -18.012 1.00 14.42 O ATOM 0 H TYR A 56 -2.220 5.113 -15.438 1.00 45.31 H new ATOM 0 HA TYR A 56 -1.738 2.504 -14.148 1.00 45.33 H new ATOM 0 HB2 TYR A 56 -0.638 3.611 -16.708 1.00 10.41 H new ATOM 0 HB3 TYR A 56 0.452 2.712 -15.672 1.00 10.41 H new ATOM 0 HD1 TYR A 56 -2.749 2.464 -17.560 1.00 44.14 H new ATOM 0 HD2 TYR A 56 0.352 0.334 -15.556 1.00 34.23 H new ATOM 0 HE1 TYR A 56 -3.624 0.349 -18.449 1.00 45.12 H new ATOM 0 HE2 TYR A 56 -0.524 -1.781 -16.442 1.00 52.44 H new ATOM 0 HH TYR A 56 -2.053 -2.769 -17.701 1.00 14.42 H new ATOM 601 N SER A 57 -0.208 3.640 -12.586 1.00 51.11 N ATOM 602 CA SER A 57 0.740 4.234 -11.659 1.00 11.30 C ATOM 603 C SER A 57 1.760 3.214 -11.202 1.00 65.52 C ATOM 604 O SER A 57 1.563 2.006 -11.350 1.00 24.33 O ATOM 605 CB SER A 57 0.032 4.812 -10.437 1.00 2.05 C ATOM 606 OG SER A 57 -0.666 5.993 -10.761 1.00 61.42 O ATOM 0 H SER A 57 -0.702 2.826 -12.220 1.00 51.11 H new ATOM 0 HA SER A 57 1.246 5.040 -12.191 1.00 11.30 H new ATOM 0 HB2 SER A 57 -0.663 4.075 -10.034 1.00 2.05 H new ATOM 0 HB3 SER A 57 0.763 5.021 -9.656 1.00 2.05 H new ATOM 0 HG SER A 57 -0.847 6.012 -11.724 1.00 61.42 H new ATOM 612 N ILE A 58 2.846 3.710 -10.642 1.00 2.43 N ATOM 613 CA ILE A 58 3.880 2.859 -10.101 1.00 44.15 C ATOM 614 C ILE A 58 3.857 2.953 -8.583 1.00 44.14 C ATOM 615 O ILE A 58 4.338 3.928 -8.011 1.00 31.43 O ATOM 616 CB ILE A 58 5.277 3.273 -10.613 1.00 13.34 C ATOM 617 CG1 ILE A 58 5.205 3.682 -12.093 1.00 53.32 C ATOM 618 CG2 ILE A 58 6.260 2.129 -10.422 1.00 62.21 C ATOM 619 CD1 ILE A 58 4.917 2.536 -13.046 1.00 40.43 C ATOM 0 H ILE A 58 3.033 4.709 -10.551 1.00 2.43 H new ATOM 0 HA ILE A 58 3.687 1.837 -10.426 1.00 44.15 H new ATOM 0 HB ILE A 58 5.624 4.131 -10.038 1.00 13.34 H new ATOM 0 HG12 ILE A 58 4.431 4.440 -12.211 1.00 53.32 H new ATOM 0 HG13 ILE A 58 6.150 4.145 -12.376 1.00 53.32 H new ATOM 0 HG21 ILE A 58 7.243 2.429 -10.786 1.00 62.21 H new ATOM 0 HG22 ILE A 58 6.326 1.879 -9.363 1.00 62.21 H new ATOM 0 HG23 ILE A 58 5.917 1.258 -10.980 1.00 62.21 H new ATOM 0 HD11 ILE A 58 4.883 2.913 -14.068 1.00 40.43 H new ATOM 0 HD12 ILE A 58 5.703 1.786 -12.961 1.00 40.43 H new ATOM 0 HD13 ILE A 58 3.957 2.085 -12.794 1.00 40.43 H new ATOM 631 N THR A 59 3.269 1.965 -7.932 1.00 0.02 N ATOM 632 CA THR A 59 3.202 1.972 -6.485 1.00 31.02 C ATOM 633 C THR A 59 4.448 1.327 -5.910 1.00 23.21 C ATOM 634 O THR A 59 4.988 0.373 -6.471 1.00 42.14 O ATOM 635 CB THR A 59 1.940 1.260 -5.941 1.00 24.43 C ATOM 636 OG1 THR A 59 1.879 1.382 -4.509 1.00 33.53 O ATOM 637 CG2 THR A 59 1.929 -0.210 -6.318 1.00 34.33 C ATOM 0 H THR A 59 2.836 1.156 -8.378 1.00 0.02 H new ATOM 0 HA THR A 59 3.140 3.014 -6.171 1.00 31.02 H new ATOM 0 HB THR A 59 1.071 1.741 -6.390 1.00 24.43 H new ATOM 0 HG1 THR A 59 1.027 1.022 -4.186 1.00 33.53 H new ATOM 0 HG21 THR A 59 1.030 -0.681 -5.921 1.00 34.33 H new ATOM 0 HG22 THR A 59 1.940 -0.307 -7.404 1.00 34.33 H new ATOM 0 HG23 THR A 59 2.809 -0.699 -5.901 1.00 34.33 H new ATOM 645 N VAL A 60 4.915 1.867 -4.808 1.00 11.42 N ATOM 646 CA VAL A 60 6.093 1.350 -4.150 1.00 32.21 C ATOM 647 C VAL A 60 5.755 0.942 -2.724 1.00 54.14 C ATOM 648 O VAL A 60 4.624 1.151 -2.266 1.00 32.00 O ATOM 649 CB VAL A 60 7.233 2.383 -4.146 1.00 1.31 C ATOM 650 CG1 VAL A 60 7.663 2.718 -5.566 1.00 43.11 C ATOM 651 CG2 VAL A 60 6.810 3.641 -3.409 1.00 73.43 C ATOM 0 H VAL A 60 4.493 2.672 -4.345 1.00 11.42 H new ATOM 0 HA VAL A 60 6.433 0.477 -4.706 1.00 32.21 H new ATOM 0 HB VAL A 60 8.085 1.947 -3.625 1.00 1.31 H new ATOM 0 HG11 VAL A 60 8.470 3.450 -5.539 1.00 43.11 H new ATOM 0 HG12 VAL A 60 8.011 1.813 -6.064 1.00 43.11 H new ATOM 0 HG13 VAL A 60 6.817 3.131 -6.115 1.00 43.11 H new ATOM 0 HG21 VAL A 60 7.629 4.360 -3.417 1.00 73.43 H new ATOM 0 HG22 VAL A 60 5.941 4.076 -3.902 1.00 73.43 H new ATOM 0 HG23 VAL A 60 6.556 3.391 -2.379 1.00 73.43 H new ATOM 661 N ALA A 61 6.715 0.336 -2.037 1.00 44.45 N ATOM 662 CA ALA A 61 6.516 -0.093 -0.662 1.00 24.01 C ATOM 663 C ALA A 61 6.383 1.108 0.271 1.00 32.35 C ATOM 664 O ALA A 61 6.622 2.248 -0.130 1.00 61.35 O ATOM 665 CB ALA A 61 7.658 -0.991 -0.220 1.00 2.14 C ATOM 0 H ALA A 61 7.641 0.131 -2.412 1.00 44.45 H new ATOM 0 HA ALA A 61 5.587 -0.661 -0.612 1.00 24.01 H new ATOM 0 HB1 ALA A 61 7.496 -1.305 0.811 1.00 2.14 H new ATOM 0 HB2 ALA A 61 7.700 -1.869 -0.864 1.00 2.14 H new ATOM 0 HB3 ALA A 61 8.598 -0.444 -0.289 1.00 2.14 H new ATOM 671 N GLU A 62 6.001 0.841 1.512 1.00 61.13 N ATOM 672 CA GLU A 62 5.762 1.888 2.502 1.00 33.04 C ATOM 673 C GLU A 62 6.977 2.817 2.673 1.00 61.23 C ATOM 674 O GLU A 62 6.849 4.030 2.507 1.00 1.12 O ATOM 675 CB GLU A 62 5.368 1.273 3.852 1.00 54.13 C ATOM 676 CG GLU A 62 4.005 0.583 3.863 1.00 41.23 C ATOM 677 CD GLU A 62 3.889 -0.554 2.863 1.00 14.42 C ATOM 678 OE1 GLU A 62 4.853 -1.326 2.710 1.00 1.14 O ATOM 679 OE2 GLU A 62 2.836 -0.669 2.204 1.00 73.32 O ATOM 0 H GLU A 62 5.848 -0.104 1.863 1.00 61.13 H new ATOM 0 HA GLU A 62 4.937 2.497 2.131 1.00 33.04 H new ATOM 0 HB2 GLU A 62 6.129 0.549 4.143 1.00 54.13 H new ATOM 0 HB3 GLU A 62 5.369 2.058 4.608 1.00 54.13 H new ATOM 0 HG2 GLU A 62 3.811 0.196 4.864 1.00 41.23 H new ATOM 0 HG3 GLU A 62 3.232 1.322 3.651 1.00 41.23 H new ATOM 686 N PRO A 63 8.177 2.282 2.988 1.00 42.13 N ATOM 687 CA PRO A 63 9.364 3.117 3.201 1.00 10.23 C ATOM 688 C PRO A 63 9.886 3.741 1.909 1.00 33.21 C ATOM 689 O PRO A 63 10.656 4.700 1.939 1.00 74.33 O ATOM 690 CB PRO A 63 10.395 2.142 3.770 1.00 44.21 C ATOM 691 CG PRO A 63 9.978 0.807 3.266 1.00 41.12 C ATOM 692 CD PRO A 63 8.479 0.847 3.173 1.00 61.20 C ATOM 0 HA PRO A 63 9.145 3.961 3.855 1.00 10.23 H new ATOM 0 HB2 PRO A 63 11.402 2.393 3.437 1.00 44.21 H new ATOM 0 HB3 PRO A 63 10.404 2.168 4.860 1.00 44.21 H new ATOM 0 HG2 PRO A 63 10.424 0.601 2.293 1.00 41.12 H new ATOM 0 HG3 PRO A 63 10.306 0.016 3.940 1.00 41.12 H new ATOM 0 HD2 PRO A 63 8.114 0.250 2.337 1.00 61.20 H new ATOM 0 HD3 PRO A 63 8.011 0.453 4.075 1.00 61.20 H new ATOM 700 N ASP A 64 9.462 3.198 0.777 1.00 73.23 N ATOM 701 CA ASP A 64 9.941 3.659 -0.521 1.00 20.22 C ATOM 702 C ASP A 64 9.064 4.775 -1.067 1.00 43.01 C ATOM 703 O ASP A 64 9.425 5.435 -2.043 1.00 31.24 O ATOM 704 CB ASP A 64 9.970 2.503 -1.526 1.00 31.01 C ATOM 705 CG ASP A 64 10.945 1.412 -1.141 1.00 54.12 C ATOM 706 OD1 ASP A 64 10.545 0.486 -0.407 1.00 41.31 O ATOM 707 OD2 ASP A 64 12.115 1.470 -1.574 1.00 12.35 O ATOM 0 H ASP A 64 8.786 2.436 0.730 1.00 73.23 H new ATOM 0 HA ASP A 64 10.951 4.043 -0.379 1.00 20.22 H new ATOM 0 HB2 ASP A 64 8.970 2.077 -1.611 1.00 31.01 H new ATOM 0 HB3 ASP A 64 10.236 2.890 -2.510 1.00 31.01 H new ATOM 712 N PHE A 65 7.913 4.988 -0.433 1.00 4.15 N ATOM 713 CA PHE A 65 6.926 5.948 -0.923 1.00 21.14 C ATOM 714 C PHE A 65 7.520 7.351 -1.039 1.00 11.34 C ATOM 715 O PHE A 65 7.347 8.026 -2.054 1.00 71.20 O ATOM 716 CB PHE A 65 5.700 5.967 -0.004 1.00 73.11 C ATOM 717 CG PHE A 65 4.558 6.789 -0.534 1.00 51.52 C ATOM 718 CD1 PHE A 65 3.758 6.306 -1.555 1.00 10.50 C ATOM 719 CD2 PHE A 65 4.296 8.048 -0.021 1.00 21.20 C ATOM 720 CE1 PHE A 65 2.710 7.059 -2.048 1.00 4.31 C ATOM 721 CE2 PHE A 65 3.250 8.808 -0.511 1.00 60.20 C ATOM 722 CZ PHE A 65 2.459 8.313 -1.529 1.00 11.34 C ATOM 0 H PHE A 65 7.640 4.507 0.424 1.00 4.15 H new ATOM 0 HA PHE A 65 6.620 5.630 -1.920 1.00 21.14 H new ATOM 0 HB2 PHE A 65 5.358 4.944 0.151 1.00 73.11 H new ATOM 0 HB3 PHE A 65 5.994 6.356 0.971 1.00 73.11 H new ATOM 0 HD1 PHE A 65 3.955 5.329 -1.971 1.00 10.50 H new ATOM 0 HD2 PHE A 65 4.916 8.441 0.771 1.00 21.20 H new ATOM 0 HE1 PHE A 65 2.088 6.667 -2.839 1.00 4.31 H new ATOM 0 HE2 PHE A 65 3.052 9.786 -0.099 1.00 60.20 H new ATOM 0 HZ PHE A 65 1.645 8.906 -1.919 1.00 11.34 H new ATOM 732 N THR A 66 8.234 7.776 -0.007 1.00 43.50 N ATOM 733 CA THR A 66 8.824 9.105 0.014 1.00 1.42 C ATOM 734 C THR A 66 9.912 9.246 -1.055 1.00 32.23 C ATOM 735 O THR A 66 10.132 10.332 -1.594 1.00 44.41 O ATOM 736 CB THR A 66 9.395 9.440 1.410 1.00 14.42 C ATOM 737 OG1 THR A 66 10.038 10.720 1.394 1.00 41.31 O ATOM 738 CG2 THR A 66 10.379 8.380 1.872 1.00 1.31 C ATOM 0 H THR A 66 8.419 7.219 0.827 1.00 43.50 H new ATOM 0 HA THR A 66 8.030 9.817 -0.211 1.00 1.42 H new ATOM 0 HB THR A 66 8.560 9.465 2.111 1.00 14.42 H new ATOM 0 HG1 THR A 66 10.393 10.919 2.285 1.00 41.31 H new ATOM 0 HG21 THR A 66 10.763 8.645 2.857 1.00 1.31 H new ATOM 0 HG22 THR A 66 9.875 7.415 1.926 1.00 1.31 H new ATOM 0 HG23 THR A 66 11.206 8.319 1.165 1.00 1.31 H new ATOM 746 N ALA A 67 10.569 8.140 -1.384 1.00 13.13 N ATOM 747 CA ALA A 67 11.611 8.152 -2.396 1.00 41.41 C ATOM 748 C ALA A 67 11.003 8.310 -3.784 1.00 52.23 C ATOM 749 O ALA A 67 11.472 9.120 -4.582 1.00 12.24 O ATOM 750 CB ALA A 67 12.443 6.884 -2.317 1.00 13.53 C ATOM 0 H ALA A 67 10.397 7.227 -0.964 1.00 13.13 H new ATOM 0 HA ALA A 67 12.266 9.003 -2.209 1.00 41.41 H new ATOM 0 HB1 ALA A 67 13.219 6.910 -3.082 1.00 13.53 H new ATOM 0 HB2 ALA A 67 12.906 6.813 -1.333 1.00 13.53 H new ATOM 0 HB3 ALA A 67 11.802 6.017 -2.479 1.00 13.53 H new ATOM 756 N ALA A 68 9.946 7.543 -4.052 1.00 74.12 N ATOM 757 CA ALA A 68 9.245 7.595 -5.336 1.00 64.10 C ATOM 758 C ALA A 68 8.850 9.025 -5.690 1.00 31.24 C ATOM 759 O ALA A 68 9.083 9.484 -6.808 1.00 31.55 O ATOM 760 CB ALA A 68 8.012 6.704 -5.296 1.00 51.51 C ATOM 0 H ALA A 68 9.554 6.873 -3.391 1.00 74.12 H new ATOM 0 HA ALA A 68 9.924 7.231 -6.108 1.00 64.10 H new ATOM 0 HB1 ALA A 68 7.498 6.750 -6.256 1.00 51.51 H new ATOM 0 HB2 ALA A 68 8.312 5.676 -5.094 1.00 51.51 H new ATOM 0 HB3 ALA A 68 7.341 7.047 -4.509 1.00 51.51 H new ATOM 766 N VAL A 69 8.275 9.729 -4.721 1.00 0.10 N ATOM 767 CA VAL A 69 7.841 11.107 -4.922 1.00 70.10 C ATOM 768 C VAL A 69 9.016 12.004 -5.316 1.00 20.33 C ATOM 769 O VAL A 69 8.889 12.866 -6.188 1.00 2.32 O ATOM 770 CB VAL A 69 7.169 11.674 -3.650 1.00 72.14 C ATOM 771 CG1 VAL A 69 6.683 13.099 -3.880 1.00 73.51 C ATOM 772 CG2 VAL A 69 6.020 10.781 -3.206 1.00 53.12 C ATOM 0 H VAL A 69 8.098 9.366 -3.784 1.00 0.10 H new ATOM 0 HA VAL A 69 7.113 11.097 -5.733 1.00 70.10 H new ATOM 0 HB VAL A 69 7.915 11.695 -2.855 1.00 72.14 H new ATOM 0 HG11 VAL A 69 6.214 13.475 -2.971 1.00 73.51 H new ATOM 0 HG12 VAL A 69 7.529 13.734 -4.141 1.00 73.51 H new ATOM 0 HG13 VAL A 69 5.957 13.109 -4.693 1.00 73.51 H new ATOM 0 HG21 VAL A 69 5.561 11.198 -2.310 1.00 53.12 H new ATOM 0 HG22 VAL A 69 5.277 10.723 -4.001 1.00 53.12 H new ATOM 0 HG23 VAL A 69 6.398 9.782 -2.989 1.00 53.12 H new ATOM 782 N TYR A 70 10.165 11.778 -4.686 1.00 63.33 N ATOM 783 CA TYR A 70 11.352 12.581 -4.949 1.00 15.34 C ATOM 784 C TYR A 70 11.837 12.364 -6.379 1.00 74.32 C ATOM 785 O TYR A 70 12.189 13.318 -7.079 1.00 4.04 O ATOM 786 CB TYR A 70 12.467 12.226 -3.953 1.00 32.32 C ATOM 787 CG TYR A 70 13.648 13.177 -3.983 1.00 41.50 C ATOM 788 CD1 TYR A 70 14.637 13.067 -4.952 1.00 5.01 C ATOM 789 CD2 TYR A 70 13.772 14.184 -3.036 1.00 74.23 C ATOM 790 CE1 TYR A 70 15.712 13.935 -4.978 1.00 60.22 C ATOM 791 CE2 TYR A 70 14.843 15.055 -3.054 1.00 43.40 C ATOM 792 CZ TYR A 70 15.810 14.926 -4.025 1.00 3.43 C ATOM 793 OH TYR A 70 16.876 15.796 -4.047 1.00 14.24 O ATOM 0 H TYR A 70 10.298 11.045 -3.990 1.00 63.33 H new ATOM 0 HA TYR A 70 11.092 13.632 -4.825 1.00 15.34 H new ATOM 0 HB2 TYR A 70 12.050 12.213 -2.946 1.00 32.32 H new ATOM 0 HB3 TYR A 70 12.821 11.217 -4.164 1.00 32.32 H new ATOM 0 HD1 TYR A 70 14.565 12.290 -5.698 1.00 5.01 H new ATOM 0 HD2 TYR A 70 13.017 14.288 -2.271 1.00 74.23 H new ATOM 0 HE1 TYR A 70 16.471 13.837 -5.740 1.00 60.22 H new ATOM 0 HE2 TYR A 70 14.922 15.834 -2.310 1.00 43.40 H new ATOM 0 HH TYR A 70 16.793 16.434 -3.308 1.00 14.24 H new ATOM 803 N TRP A 71 11.833 11.110 -6.814 1.00 62.22 N ATOM 804 CA TRP A 71 12.326 10.764 -8.141 1.00 60.20 C ATOM 805 C TRP A 71 11.447 11.392 -9.219 1.00 43.15 C ATOM 806 O TRP A 71 11.946 12.012 -10.160 1.00 5.23 O ATOM 807 CB TRP A 71 12.371 9.242 -8.339 1.00 12.20 C ATOM 808 CG TRP A 71 13.085 8.489 -7.250 1.00 23.32 C ATOM 809 CD1 TRP A 71 12.748 7.256 -6.766 1.00 64.25 C ATOM 810 CD2 TRP A 71 14.240 8.907 -6.502 1.00 40.43 C ATOM 811 NE1 TRP A 71 13.616 6.882 -5.770 1.00 41.22 N ATOM 812 CE2 TRP A 71 14.540 7.876 -5.588 1.00 53.31 C ATOM 813 CE3 TRP A 71 15.049 10.048 -6.513 1.00 61.45 C ATOM 814 CZ2 TRP A 71 15.609 7.954 -4.700 1.00 43.32 C ATOM 815 CZ3 TRP A 71 16.109 10.122 -5.631 1.00 35.43 C ATOM 816 CH2 TRP A 71 16.380 9.081 -4.736 1.00 53.10 C ATOM 0 H TRP A 71 11.495 10.317 -6.268 1.00 62.22 H new ATOM 0 HA TRP A 71 13.339 11.156 -8.227 1.00 60.20 H new ATOM 0 HB2 TRP A 71 11.350 8.868 -8.412 1.00 12.20 H new ATOM 0 HB3 TRP A 71 12.858 9.027 -9.290 1.00 12.20 H new ATOM 0 HD1 TRP A 71 11.918 6.661 -7.117 1.00 64.25 H new ATOM 0 HE1 TRP A 71 13.579 6.005 -5.250 1.00 41.22 H new ATOM 0 HE3 TRP A 71 14.848 10.857 -7.199 1.00 61.45 H new ATOM 0 HZ2 TRP A 71 15.821 7.153 -4.008 1.00 43.32 H new ATOM 0 HZ3 TRP A 71 16.740 10.999 -5.632 1.00 35.43 H new ATOM 0 HH2 TRP A 71 17.217 9.171 -4.059 1.00 53.10 H new ATOM 827 N ILE A 72 10.135 11.251 -9.060 1.00 20.43 N ATOM 828 CA ILE A 72 9.185 11.746 -10.051 1.00 14.12 C ATOM 829 C ILE A 72 9.159 13.273 -10.067 1.00 33.44 C ATOM 830 O ILE A 72 8.899 13.889 -11.104 1.00 42.22 O ATOM 831 CB ILE A 72 7.756 11.212 -9.792 1.00 51.43 C ATOM 832 CG1 ILE A 72 7.777 9.692 -9.593 1.00 15.21 C ATOM 833 CG2 ILE A 72 6.827 11.582 -10.942 1.00 70.05 C ATOM 834 CD1 ILE A 72 8.419 8.934 -10.735 1.00 21.34 C ATOM 0 H ILE A 72 9.705 10.798 -8.254 1.00 20.43 H new ATOM 0 HA ILE A 72 9.521 11.380 -11.021 1.00 14.12 H new ATOM 0 HB ILE A 72 7.379 11.676 -8.881 1.00 51.43 H new ATOM 0 HG12 ILE A 72 8.312 9.463 -8.671 1.00 15.21 H new ATOM 0 HG13 ILE A 72 6.754 9.338 -9.464 1.00 15.21 H new ATOM 0 HG21 ILE A 72 5.827 11.197 -10.740 1.00 70.05 H new ATOM 0 HG22 ILE A 72 6.785 12.667 -11.041 1.00 70.05 H new ATOM 0 HG23 ILE A 72 7.203 11.147 -11.868 1.00 70.05 H new ATOM 0 HD11 ILE A 72 8.396 7.865 -10.521 1.00 21.34 H new ATOM 0 HD12 ILE A 72 7.871 9.131 -11.656 1.00 21.34 H new ATOM 0 HD13 ILE A 72 9.453 9.259 -10.851 1.00 21.34 H new ATOM 846 N LYS A 73 9.458 13.879 -8.920 1.00 13.20 N ATOM 847 CA LYS A 73 9.491 15.335 -8.803 1.00 53.32 C ATOM 848 C LYS A 73 10.520 15.928 -9.762 1.00 72.34 C ATOM 849 O LYS A 73 10.376 17.056 -10.223 1.00 20.52 O ATOM 850 CB LYS A 73 9.836 15.750 -7.372 1.00 23.22 C ATOM 851 CG LYS A 73 9.652 17.239 -7.109 1.00 41.52 C ATOM 852 CD LYS A 73 10.427 17.698 -5.882 1.00 13.13 C ATOM 853 CE LYS A 73 10.045 16.912 -4.639 1.00 41.31 C ATOM 854 NZ LYS A 73 10.853 17.326 -3.461 1.00 64.51 N ATOM 0 H LYS A 73 9.681 13.383 -8.057 1.00 13.20 H new ATOM 0 HA LYS A 73 8.502 15.715 -9.059 1.00 53.32 H new ATOM 0 HB2 LYS A 73 9.211 15.187 -6.678 1.00 23.22 H new ATOM 0 HB3 LYS A 73 10.870 15.477 -7.163 1.00 23.22 H new ATOM 0 HG2 LYS A 73 9.982 17.805 -7.980 1.00 41.52 H new ATOM 0 HG3 LYS A 73 8.593 17.455 -6.971 1.00 41.52 H new ATOM 0 HD2 LYS A 73 11.496 17.588 -6.066 1.00 13.13 H new ATOM 0 HD3 LYS A 73 10.241 18.758 -5.712 1.00 13.13 H new ATOM 0 HE2 LYS A 73 8.986 17.060 -4.425 1.00 41.31 H new ATOM 0 HE3 LYS A 73 10.187 15.847 -4.823 1.00 41.31 H new ATOM 0 HZ1 LYS A 73 10.566 16.770 -2.630 1.00 64.51 H new ATOM 0 HZ2 LYS A 73 11.861 17.162 -3.656 1.00 64.51 H new ATOM 0 HZ3 LYS A 73 10.697 18.337 -3.271 1.00 64.51 H new ATOM 868 N THR A 74 11.552 15.152 -10.065 1.00 4.53 N ATOM 869 CA THR A 74 12.613 15.606 -10.949 1.00 34.43 C ATOM 870 C THR A 74 12.120 15.685 -12.399 1.00 0.33 C ATOM 871 O THR A 74 12.664 16.435 -13.214 1.00 74.51 O ATOM 872 CB THR A 74 13.832 14.664 -10.863 1.00 72.41 C ATOM 873 OG1 THR A 74 14.165 14.426 -9.487 1.00 70.42 O ATOM 874 CG2 THR A 74 15.040 15.255 -11.572 1.00 60.21 C ATOM 0 H THR A 74 11.676 14.204 -9.710 1.00 4.53 H new ATOM 0 HA THR A 74 12.912 16.603 -10.627 1.00 34.43 H new ATOM 0 HB THR A 74 13.566 13.727 -11.353 1.00 72.41 H new ATOM 0 HG1 THR A 74 14.938 13.826 -9.437 1.00 70.42 H new ATOM 0 HG21 THR A 74 15.881 14.567 -11.493 1.00 60.21 H new ATOM 0 HG22 THR A 74 14.802 15.417 -12.623 1.00 60.21 H new ATOM 0 HG23 THR A 74 15.304 16.206 -11.109 1.00 60.21 H new ATOM 882 N TYR A 75 11.070 14.929 -12.706 1.00 70.00 N ATOM 883 CA TYR A 75 10.553 14.853 -14.066 1.00 33.42 C ATOM 884 C TYR A 75 9.578 15.994 -14.345 1.00 72.22 C ATOM 885 O TYR A 75 9.613 16.607 -15.415 1.00 3.31 O ATOM 886 CB TYR A 75 9.855 13.506 -14.294 1.00 42.32 C ATOM 887 CG TYR A 75 9.494 13.243 -15.740 1.00 21.54 C ATOM 888 CD1 TYR A 75 10.484 13.047 -16.696 1.00 24.42 C ATOM 889 CD2 TYR A 75 8.169 13.184 -16.148 1.00 52.40 C ATOM 890 CE1 TYR A 75 10.164 12.804 -18.017 1.00 31.24 C ATOM 891 CE2 TYR A 75 7.840 12.940 -17.469 1.00 13.21 C ATOM 892 CZ TYR A 75 8.843 12.751 -18.399 1.00 22.14 C ATOM 893 OH TYR A 75 8.522 12.511 -19.716 1.00 30.01 O ATOM 0 H TYR A 75 10.561 14.360 -12.030 1.00 70.00 H new ATOM 0 HA TYR A 75 11.395 14.942 -14.752 1.00 33.42 H new ATOM 0 HB2 TYR A 75 10.505 12.706 -13.940 1.00 42.32 H new ATOM 0 HB3 TYR A 75 8.948 13.470 -13.690 1.00 42.32 H new ATOM 0 HD1 TYR A 75 11.522 13.085 -16.400 1.00 24.42 H new ATOM 0 HD2 TYR A 75 7.382 13.331 -15.423 1.00 52.40 H new ATOM 0 HE1 TYR A 75 10.946 12.656 -18.747 1.00 31.24 H new ATOM 0 HE2 TYR A 75 6.804 12.898 -17.772 1.00 13.21 H new ATOM 0 HH TYR A 75 7.547 12.504 -19.819 1.00 30.01 H new