USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 314 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 8 THR OG1 : rot 180:sc= 0.0559 USER MOD Set 1.2: A 10 SER OG : rot 92:sc= 0.0507 USER MOD Single : A 4 THR OG1 : rot -21:sc= 0.637 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.452 K(o=-0.45,f=-2.8!) USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0682) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -1.6 K(o=-1.6,f=-8.8!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.38 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.79! K(o=-1.8!,f=-0.021) USER MOD Single : A 41 ASN : amide:sc= -1.22 X(o=-1.2,f=-1) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 ASN : amide:sc= -3.92! C(o=-3.9!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 54 N THR A 4 4.980 -3.621 -7.409 1.00 52.44 N ATOM 55 CA THR A 4 4.290 -3.583 -8.693 1.00 3.52 C ATOM 56 C THR A 4 4.375 -4.929 -9.403 1.00 3.23 C ATOM 57 O THR A 4 5.464 -5.408 -9.718 1.00 33.05 O ATOM 58 CB THR A 4 4.874 -2.493 -9.612 1.00 14.41 C ATOM 59 OG1 THR A 4 6.240 -2.239 -9.265 1.00 15.30 O ATOM 60 CG2 THR A 4 4.070 -1.206 -9.503 1.00 12.31 C ATOM 0 HA THR A 4 3.246 -3.351 -8.484 1.00 3.52 H new ATOM 0 HB THR A 4 4.822 -2.850 -10.641 1.00 14.41 H new ATOM 0 HG1 THR A 4 6.405 -2.537 -8.346 1.00 15.30 H new ATOM 0 HG21 THR A 4 4.501 -0.451 -10.161 1.00 12.31 H new ATOM 0 HG22 THR A 4 3.038 -1.396 -9.796 1.00 12.31 H new ATOM 0 HG23 THR A 4 4.095 -0.848 -8.474 1.00 12.31 H new ATOM 68 N GLY A 5 3.219 -5.535 -9.653 1.00 15.00 N ATOM 69 CA GLY A 5 3.185 -6.821 -10.325 1.00 50.20 C ATOM 70 C GLY A 5 1.979 -6.970 -11.231 1.00 61.02 C ATOM 71 O GLY A 5 1.060 -6.151 -11.195 1.00 62.30 O ATOM 0 H GLY A 5 2.305 -5.158 -9.402 1.00 15.00 H new ATOM 0 HA2 GLY A 5 4.095 -6.944 -10.913 1.00 50.20 H new ATOM 0 HA3 GLY A 5 3.176 -7.617 -9.580 1.00 50.20 H new ATOM 75 N LYS A 6 1.981 -8.018 -12.049 1.00 3.45 N ATOM 76 CA LYS A 6 0.880 -8.272 -12.969 1.00 71.54 C ATOM 77 C LYS A 6 0.537 -9.758 -13.010 1.00 64.31 C ATOM 78 O LYS A 6 1.420 -10.606 -13.145 1.00 5.03 O ATOM 79 CB LYS A 6 1.239 -7.782 -14.374 1.00 73.31 C ATOM 80 CG LYS A 6 2.691 -7.362 -14.519 1.00 60.22 C ATOM 81 CD LYS A 6 2.923 -5.961 -13.980 1.00 13.32 C ATOM 82 CE LYS A 6 3.230 -4.977 -15.098 1.00 51.32 C ATOM 83 NZ LYS A 6 2.642 -3.634 -14.833 1.00 60.40 N ATOM 0 H LYS A 6 2.734 -8.705 -12.093 1.00 3.45 H new ATOM 0 HA LYS A 6 0.007 -7.725 -12.612 1.00 71.54 H new ATOM 0 HB2 LYS A 6 1.025 -8.574 -15.092 1.00 73.31 H new ATOM 0 HB3 LYS A 6 0.598 -6.938 -14.630 1.00 73.31 H new ATOM 0 HG2 LYS A 6 3.330 -8.068 -13.987 1.00 60.22 H new ATOM 0 HG3 LYS A 6 2.979 -7.401 -15.570 1.00 60.22 H new ATOM 0 HD2 LYS A 6 2.040 -5.629 -13.434 1.00 13.32 H new ATOM 0 HD3 LYS A 6 3.750 -5.976 -13.270 1.00 13.32 H new ATOM 0 HE2 LYS A 6 4.310 -4.884 -15.214 1.00 51.32 H new ATOM 0 HE3 LYS A 6 2.841 -5.364 -16.040 1.00 51.32 H new ATOM 0 HZ1 LYS A 6 2.874 -2.993 -15.618 1.00 60.40 H new ATOM 0 HZ2 LYS A 6 1.609 -3.718 -14.748 1.00 60.40 H new ATOM 0 HZ3 LYS A 6 3.032 -3.253 -13.948 1.00 60.40 H new ATOM 97 N CYS A 7 -0.750 -10.068 -12.894 1.00 43.54 N ATOM 98 CA CYS A 7 -1.210 -11.451 -12.919 1.00 4.21 C ATOM 99 C CYS A 7 -2.153 -11.690 -14.094 1.00 43.45 C ATOM 100 O CYS A 7 -2.956 -10.825 -14.447 1.00 34.44 O ATOM 101 CB CYS A 7 -1.914 -11.799 -11.606 1.00 74.24 C ATOM 102 SG CYS A 7 -3.541 -12.591 -11.823 1.00 43.22 S ATOM 0 H CYS A 7 -1.494 -9.379 -12.782 1.00 43.54 H new ATOM 0 HA CYS A 7 -0.339 -12.096 -13.039 1.00 4.21 H new ATOM 0 HB2 CYS A 7 -1.273 -12.463 -11.027 1.00 74.24 H new ATOM 0 HB3 CYS A 7 -2.040 -10.888 -11.021 1.00 74.24 H new ATOM 107 N THR A 8 -2.049 -12.869 -14.699 1.00 34.32 N ATOM 108 CA THR A 8 -2.891 -13.223 -15.835 1.00 14.52 C ATOM 109 C THR A 8 -3.946 -14.249 -15.439 1.00 35.11 C ATOM 110 O THR A 8 -3.621 -15.347 -14.986 1.00 1.43 O ATOM 111 CB THR A 8 -2.056 -13.785 -17.000 1.00 23.31 C ATOM 112 OG1 THR A 8 -2.916 -14.171 -18.078 1.00 44.42 O ATOM 113 CG2 THR A 8 -1.234 -14.983 -16.547 1.00 44.45 C ATOM 0 H THR A 8 -1.389 -13.596 -14.421 1.00 34.32 H new ATOM 0 HA THR A 8 -3.384 -12.307 -16.160 1.00 14.52 H new ATOM 0 HB THR A 8 -1.376 -13.004 -17.340 1.00 23.31 H new ATOM 0 HG1 THR A 8 -2.377 -14.526 -18.815 1.00 44.42 H new ATOM 0 HG21 THR A 8 -0.652 -15.363 -17.387 1.00 44.45 H new ATOM 0 HG22 THR A 8 -0.560 -14.680 -15.746 1.00 44.45 H new ATOM 0 HG23 THR A 8 -1.901 -15.765 -16.183 1.00 44.45 H new ATOM 121 N LYS A 9 -5.213 -13.886 -15.613 1.00 62.43 N ATOM 122 CA LYS A 9 -6.317 -14.776 -15.276 1.00 74.54 C ATOM 123 C LYS A 9 -6.168 -16.120 -15.983 1.00 34.12 C ATOM 124 O LYS A 9 -6.733 -17.125 -15.551 1.00 73.01 O ATOM 125 CB LYS A 9 -7.652 -14.133 -15.658 1.00 15.02 C ATOM 126 CG LYS A 9 -8.644 -14.062 -14.509 1.00 44.31 C ATOM 127 CD LYS A 9 -9.510 -15.308 -14.442 1.00 53.11 C ATOM 128 CE LYS A 9 -10.923 -14.980 -13.984 1.00 72.32 C ATOM 129 NZ LYS A 9 -11.923 -15.931 -14.545 1.00 25.52 N ATOM 0 H LYS A 9 -5.500 -12.981 -15.986 1.00 62.43 H new ATOM 0 HA LYS A 9 -6.297 -14.947 -14.200 1.00 74.54 H new ATOM 0 HB2 LYS A 9 -7.467 -13.125 -16.030 1.00 15.02 H new ATOM 0 HB3 LYS A 9 -8.097 -14.698 -16.477 1.00 15.02 H new ATOM 0 HG2 LYS A 9 -8.105 -13.941 -13.569 1.00 44.31 H new ATOM 0 HG3 LYS A 9 -9.278 -13.183 -14.628 1.00 44.31 H new ATOM 0 HD2 LYS A 9 -9.545 -15.781 -15.423 1.00 53.11 H new ATOM 0 HD3 LYS A 9 -9.062 -16.028 -13.757 1.00 53.11 H new ATOM 0 HE2 LYS A 9 -10.967 -15.007 -12.895 1.00 72.32 H new ATOM 0 HE3 LYS A 9 -11.177 -13.965 -14.288 1.00 72.32 H new ATOM 0 HZ1 LYS A 9 -12.873 -15.674 -14.209 1.00 25.52 H new ATOM 0 HZ2 LYS A 9 -11.899 -15.887 -15.584 1.00 25.52 H new ATOM 0 HZ3 LYS A 9 -11.696 -16.897 -14.234 1.00 25.52 H new ATOM 143 N SER A 10 -5.404 -16.131 -17.070 1.00 4.52 N ATOM 144 CA SER A 10 -5.182 -17.351 -17.837 1.00 54.42 C ATOM 145 C SER A 10 -4.520 -18.421 -16.976 1.00 24.42 C ATOM 146 O SER A 10 -4.907 -19.590 -17.009 1.00 0.42 O ATOM 147 CB SER A 10 -4.315 -17.057 -19.063 1.00 33.20 C ATOM 148 OG SER A 10 -4.832 -15.965 -19.803 1.00 45.50 O ATOM 0 H SER A 10 -4.928 -15.308 -17.440 1.00 4.52 H new ATOM 0 HA SER A 10 -6.151 -17.725 -18.168 1.00 54.42 H new ATOM 0 HB2 SER A 10 -3.296 -16.836 -18.747 1.00 33.20 H new ATOM 0 HB3 SER A 10 -4.267 -17.941 -19.699 1.00 33.20 H new ATOM 0 HG SER A 10 -4.411 -15.134 -19.498 1.00 45.50 H new ATOM 154 N LYS A 11 -3.517 -18.014 -16.205 1.00 31.44 N ATOM 155 CA LYS A 11 -2.799 -18.936 -15.332 1.00 71.24 C ATOM 156 C LYS A 11 -3.180 -18.712 -13.872 1.00 45.44 C ATOM 157 O LYS A 11 -2.886 -19.539 -13.011 1.00 5.34 O ATOM 158 CB LYS A 11 -1.289 -18.766 -15.509 1.00 5.21 C ATOM 159 CG LYS A 11 -0.574 -20.047 -15.902 1.00 43.00 C ATOM 160 CD LYS A 11 -0.303 -20.098 -17.396 1.00 62.43 C ATOM 161 CE LYS A 11 1.063 -20.698 -17.695 1.00 32.02 C ATOM 162 NZ LYS A 11 1.671 -20.110 -18.921 1.00 33.34 N ATOM 0 H LYS A 11 -3.183 -17.051 -16.167 1.00 31.44 H new ATOM 0 HA LYS A 11 -3.079 -19.952 -15.609 1.00 71.24 H new ATOM 0 HB2 LYS A 11 -1.104 -18.008 -16.271 1.00 5.21 H new ATOM 0 HB3 LYS A 11 -0.862 -18.393 -14.578 1.00 5.21 H new ATOM 0 HG2 LYS A 11 0.367 -20.121 -15.358 1.00 43.00 H new ATOM 0 HG3 LYS A 11 -1.179 -20.906 -15.611 1.00 43.00 H new ATOM 0 HD2 LYS A 11 -1.076 -20.689 -17.887 1.00 62.43 H new ATOM 0 HD3 LYS A 11 -0.358 -19.092 -17.811 1.00 62.43 H new ATOM 0 HE2 LYS A 11 1.726 -20.533 -16.846 1.00 32.02 H new ATOM 0 HE3 LYS A 11 0.967 -21.777 -17.819 1.00 32.02 H new ATOM 0 HZ1 LYS A 11 2.600 -20.545 -19.090 1.00 33.34 H new ATOM 0 HZ2 LYS A 11 1.051 -20.290 -19.736 1.00 33.34 H new ATOM 0 HZ3 LYS A 11 1.787 -19.084 -18.793 1.00 33.34 H new ATOM 176 N ASN A 12 -3.836 -17.588 -13.603 1.00 11.12 N ATOM 177 CA ASN A 12 -4.258 -17.256 -12.247 1.00 4.53 C ATOM 178 C ASN A 12 -3.051 -17.074 -11.331 1.00 62.01 C ATOM 179 O ASN A 12 -3.066 -17.501 -10.177 1.00 64.33 O ATOM 180 CB ASN A 12 -5.173 -18.349 -11.692 1.00 63.23 C ATOM 181 CG ASN A 12 -6.475 -17.793 -11.149 1.00 24.24 C ATOM 182 OD1 ASN A 12 -7.056 -16.871 -11.721 1.00 61.32 O ATOM 183 ND2 ASN A 12 -6.938 -18.353 -10.037 1.00 54.32 N ATOM 0 H ASN A 12 -4.087 -16.892 -14.305 1.00 11.12 H new ATOM 0 HA ASN A 12 -4.809 -16.316 -12.285 1.00 4.53 H new ATOM 0 HB2 ASN A 12 -5.390 -19.072 -12.479 1.00 63.23 H new ATOM 0 HB3 ASN A 12 -4.652 -18.887 -10.900 1.00 63.23 H new ATOM 0 HD21 ASN A 12 -7.809 -18.021 -9.623 1.00 54.32 H new ATOM 0 HD22 ASN A 12 -6.423 -19.115 -9.597 1.00 54.32 H new ATOM 190 N GLU A 13 -2.008 -16.437 -11.855 1.00 11.14 N ATOM 191 CA GLU A 13 -0.793 -16.199 -11.084 1.00 33.33 C ATOM 192 C GLU A 13 -0.229 -14.811 -11.371 1.00 55.31 C ATOM 193 O GLU A 13 -0.497 -14.225 -12.421 1.00 4.44 O ATOM 194 CB GLU A 13 0.257 -17.265 -11.404 1.00 42.33 C ATOM 195 CG GLU A 13 0.781 -17.193 -12.829 1.00 23.43 C ATOM 196 CD GLU A 13 1.402 -18.499 -13.288 1.00 55.31 C ATOM 197 OE1 GLU A 13 2.511 -18.459 -13.861 1.00 55.51 O ATOM 198 OE2 GLU A 13 0.778 -19.560 -13.075 1.00 45.41 O ATOM 0 H GLU A 13 -1.980 -16.077 -12.809 1.00 11.14 H new ATOM 0 HA GLU A 13 -1.048 -16.256 -10.026 1.00 33.33 H new ATOM 0 HB2 GLU A 13 1.093 -17.159 -10.712 1.00 42.33 H new ATOM 0 HB3 GLU A 13 -0.175 -18.251 -11.234 1.00 42.33 H new ATOM 0 HG2 GLU A 13 -0.036 -16.928 -13.500 1.00 23.43 H new ATOM 0 HG3 GLU A 13 1.523 -16.397 -12.900 1.00 23.43 H new ATOM 205 N CYS A 14 0.552 -14.290 -10.431 1.00 13.32 N ATOM 206 CA CYS A 14 1.153 -12.970 -10.580 1.00 62.14 C ATOM 207 C CYS A 14 2.676 -13.059 -10.540 1.00 41.23 C ATOM 208 O CYS A 14 3.240 -14.035 -10.045 1.00 13.12 O ATOM 209 CB CYS A 14 0.657 -12.032 -9.478 1.00 73.42 C ATOM 210 SG CYS A 14 0.800 -10.263 -9.887 1.00 4.12 S ATOM 0 H CYS A 14 0.784 -14.762 -9.557 1.00 13.32 H new ATOM 0 HA CYS A 14 0.854 -12.570 -11.549 1.00 62.14 H new ATOM 0 HB2 CYS A 14 -0.387 -12.261 -9.263 1.00 73.42 H new ATOM 0 HB3 CYS A 14 1.221 -12.230 -8.566 1.00 73.42 H new ATOM 370 N PHE A 25 6.926 -16.273 -9.960 1.00 34.34 N ATOM 371 CA PHE A 25 5.502 -16.399 -10.248 1.00 15.14 C ATOM 372 C PHE A 25 4.807 -17.257 -9.194 1.00 2.32 C ATOM 373 O PHE A 25 5.358 -18.255 -8.730 1.00 23.33 O ATOM 374 CB PHE A 25 5.292 -17.007 -11.636 1.00 31.33 C ATOM 375 CG PHE A 25 5.848 -18.396 -11.772 1.00 11.02 C ATOM 376 CD1 PHE A 25 5.038 -19.503 -11.575 1.00 42.01 C ATOM 377 CD2 PHE A 25 7.180 -18.594 -12.096 1.00 24.32 C ATOM 378 CE1 PHE A 25 5.546 -20.782 -11.700 1.00 25.32 C ATOM 379 CE2 PHE A 25 7.694 -19.871 -12.222 1.00 61.13 C ATOM 380 CZ PHE A 25 6.877 -20.966 -12.023 1.00 34.41 C ATOM 0 HA PHE A 25 5.063 -15.401 -10.226 1.00 15.14 H new ATOM 0 HB2 PHE A 25 4.225 -17.028 -11.857 1.00 31.33 H new ATOM 0 HB3 PHE A 25 5.759 -16.363 -12.381 1.00 31.33 H new ATOM 0 HD1 PHE A 25 3.998 -19.365 -11.321 1.00 42.01 H new ATOM 0 HD2 PHE A 25 7.824 -17.741 -12.252 1.00 24.32 H new ATOM 0 HE1 PHE A 25 4.904 -21.636 -11.546 1.00 25.32 H new ATOM 0 HE2 PHE A 25 8.734 -20.012 -12.476 1.00 61.13 H new ATOM 0 HZ PHE A 25 7.277 -21.964 -12.120 1.00 34.41 H new ATOM 390 N ILE A 26 3.595 -16.859 -8.821 1.00 24.31 N ATOM 391 CA ILE A 26 2.825 -17.591 -7.823 1.00 25.22 C ATOM 392 C ILE A 26 1.361 -17.703 -8.232 1.00 13.01 C ATOM 393 O ILE A 26 0.704 -16.700 -8.511 1.00 11.32 O ATOM 394 CB ILE A 26 2.911 -16.917 -6.441 1.00 32.34 C ATOM 395 CG1 ILE A 26 2.077 -17.693 -5.419 1.00 2.05 C ATOM 396 CG2 ILE A 26 2.443 -15.472 -6.526 1.00 63.12 C ATOM 397 CD1 ILE A 26 2.493 -19.140 -5.273 1.00 73.24 C ATOM 0 H ILE A 26 3.126 -16.034 -9.195 1.00 24.31 H new ATOM 0 HA ILE A 26 3.259 -18.589 -7.759 1.00 25.22 H new ATOM 0 HB ILE A 26 3.951 -16.923 -6.114 1.00 32.34 H new ATOM 0 HG12 ILE A 26 2.156 -17.201 -4.449 1.00 2.05 H new ATOM 0 HG13 ILE A 26 1.028 -17.653 -5.713 1.00 2.05 H new ATOM 0 HG21 ILE A 26 2.510 -15.009 -5.541 1.00 63.12 H new ATOM 0 HG22 ILE A 26 3.074 -14.926 -7.227 1.00 63.12 H new ATOM 0 HG23 ILE A 26 1.409 -15.444 -6.871 1.00 63.12 H new ATOM 0 HD11 ILE A 26 1.859 -19.628 -4.533 1.00 73.24 H new ATOM 0 HD12 ILE A 26 2.388 -19.647 -6.232 1.00 73.24 H new ATOM 0 HD13 ILE A 26 3.533 -19.189 -4.949 1.00 73.24 H new ATOM 409 N LYS A 27 0.853 -18.931 -8.264 1.00 42.50 N ATOM 410 CA LYS A 27 -0.535 -19.175 -8.636 1.00 33.44 C ATOM 411 C LYS A 27 -1.453 -19.048 -7.424 1.00 54.21 C ATOM 412 O LYS A 27 -1.076 -19.402 -6.307 1.00 12.34 O ATOM 413 CB LYS A 27 -0.681 -20.567 -9.255 1.00 72.20 C ATOM 414 CG LYS A 27 -0.528 -21.698 -8.253 1.00 22.12 C ATOM 415 CD LYS A 27 0.408 -22.778 -8.770 1.00 34.33 C ATOM 416 CE LYS A 27 0.197 -24.095 -8.038 1.00 51.00 C ATOM 417 NZ LYS A 27 0.392 -23.950 -6.569 1.00 33.43 N ATOM 0 H LYS A 27 1.383 -19.773 -8.037 1.00 42.50 H new ATOM 0 HA LYS A 27 -0.826 -18.424 -9.371 1.00 33.44 H new ATOM 0 HB2 LYS A 27 -1.659 -20.643 -9.730 1.00 72.20 H new ATOM 0 HB3 LYS A 27 0.065 -20.686 -10.041 1.00 72.20 H new ATOM 0 HG2 LYS A 27 -0.145 -21.303 -7.312 1.00 22.12 H new ATOM 0 HG3 LYS A 27 -1.505 -22.133 -8.041 1.00 22.12 H new ATOM 0 HD2 LYS A 27 0.243 -22.923 -9.838 1.00 34.33 H new ATOM 0 HD3 LYS A 27 1.442 -22.454 -8.648 1.00 34.33 H new ATOM 0 HE2 LYS A 27 -0.809 -24.464 -8.236 1.00 51.00 H new ATOM 0 HE3 LYS A 27 0.891 -24.841 -8.425 1.00 51.00 H new ATOM 0 HZ1 LYS A 27 0.391 -24.890 -6.124 1.00 33.43 H new ATOM 0 HZ2 LYS A 27 1.301 -23.481 -6.384 1.00 33.43 H new ATOM 0 HZ3 LYS A 27 -0.380 -23.378 -6.171 1.00 33.43 H new ATOM 431 N CYS A 28 -2.660 -18.542 -7.653 1.00 15.30 N ATOM 432 CA CYS A 28 -3.633 -18.368 -6.581 1.00 73.41 C ATOM 433 C CYS A 28 -4.882 -19.207 -6.839 1.00 51.40 C ATOM 434 O CYS A 28 -5.335 -19.358 -7.974 1.00 22.41 O ATOM 435 CB CYS A 28 -4.015 -16.893 -6.444 1.00 73.23 C ATOM 436 SG CYS A 28 -2.594 -15.753 -6.454 1.00 33.31 S ATOM 0 H CYS A 28 -2.988 -18.245 -8.572 1.00 15.30 H new ATOM 0 HA CYS A 28 -3.176 -18.705 -5.651 1.00 73.41 H new ATOM 0 HB2 CYS A 28 -4.687 -16.626 -7.259 1.00 73.23 H new ATOM 0 HB3 CYS A 28 -4.570 -16.757 -5.516 1.00 73.23 H new ATOM 441 N PRO A 29 -5.453 -19.764 -5.761 1.00 72.42 N ATOM 442 CA PRO A 29 -6.658 -20.596 -5.845 1.00 4.14 C ATOM 443 C PRO A 29 -7.898 -19.785 -6.204 1.00 31.22 C ATOM 444 O PRO A 29 -7.798 -18.646 -6.660 1.00 64.25 O ATOM 445 CB PRO A 29 -6.787 -21.175 -4.434 1.00 13.15 C ATOM 446 CG PRO A 29 -6.092 -20.193 -3.556 1.00 4.34 C ATOM 447 CD PRO A 29 -4.968 -19.626 -4.378 1.00 4.20 C ATOM 0 HA PRO A 29 -6.578 -21.353 -6.625 1.00 4.14 H new ATOM 0 HB2 PRO A 29 -7.832 -21.291 -4.148 1.00 13.15 H new ATOM 0 HB3 PRO A 29 -6.327 -22.161 -4.367 1.00 13.15 H new ATOM 0 HG2 PRO A 29 -6.774 -19.407 -3.233 1.00 4.34 H new ATOM 0 HG3 PRO A 29 -5.712 -20.675 -2.655 1.00 4.34 H new ATOM 0 HD2 PRO A 29 -4.770 -18.585 -4.124 1.00 4.20 H new ATOM 0 HD3 PRO A 29 -4.039 -20.175 -4.221 1.00 4.20 H new ATOM 455 N LYS A 30 -9.068 -20.379 -5.994 1.00 52.34 N ATOM 456 CA LYS A 30 -10.330 -19.712 -6.294 1.00 44.42 C ATOM 457 C LYS A 30 -11.054 -19.316 -5.012 1.00 11.05 C ATOM 458 O LYS A 30 -12.226 -18.938 -5.040 1.00 24.02 O ATOM 459 CB LYS A 30 -11.224 -20.623 -7.138 1.00 13.25 C ATOM 460 CG LYS A 30 -10.808 -20.703 -8.596 1.00 22.40 C ATOM 461 CD LYS A 30 -11.994 -20.999 -9.499 1.00 45.10 C ATOM 462 CE LYS A 30 -12.310 -19.821 -10.407 1.00 44.44 C ATOM 463 NZ LYS A 30 -13.368 -18.945 -9.832 1.00 73.33 N ATOM 0 H LYS A 30 -9.169 -21.321 -5.617 1.00 52.34 H new ATOM 0 HA LYS A 30 -10.109 -18.807 -6.859 1.00 44.42 H new ATOM 0 HB2 LYS A 30 -11.213 -21.626 -6.710 1.00 13.25 H new ATOM 0 HB3 LYS A 30 -12.251 -20.263 -7.081 1.00 13.25 H new ATOM 0 HG2 LYS A 30 -10.347 -19.762 -8.896 1.00 22.40 H new ATOM 0 HG3 LYS A 30 -10.054 -21.480 -8.718 1.00 22.40 H new ATOM 0 HD2 LYS A 30 -11.781 -21.880 -10.105 1.00 45.10 H new ATOM 0 HD3 LYS A 30 -12.867 -21.235 -8.890 1.00 45.10 H new ATOM 0 HE2 LYS A 30 -11.405 -19.237 -10.572 1.00 44.44 H new ATOM 0 HE3 LYS A 30 -12.633 -20.189 -11.381 1.00 44.44 H new ATOM 0 HZ1 LYS A 30 -13.554 -18.154 -10.481 1.00 73.33 H new ATOM 0 HZ2 LYS A 30 -14.240 -19.496 -9.698 1.00 73.33 H new ATOM 0 HZ3 LYS A 30 -13.050 -18.573 -8.915 1.00 73.33 H new ATOM 477 N PHE A 31 -10.350 -19.404 -3.888 1.00 43.02 N ATOM 478 CA PHE A 31 -10.926 -19.055 -2.595 1.00 0.50 C ATOM 479 C PHE A 31 -10.802 -17.557 -2.331 1.00 42.21 C ATOM 480 O PHE A 31 -10.091 -16.847 -3.043 1.00 2.03 O ATOM 481 CB PHE A 31 -10.237 -19.840 -1.477 1.00 11.31 C ATOM 482 CG PHE A 31 -11.173 -20.275 -0.386 1.00 31.31 C ATOM 483 CD1 PHE A 31 -12.257 -21.091 -0.669 1.00 64.12 C ATOM 484 CD2 PHE A 31 -10.970 -19.869 0.923 1.00 44.51 C ATOM 485 CE1 PHE A 31 -13.120 -21.494 0.333 1.00 64.15 C ATOM 486 CE2 PHE A 31 -11.829 -20.269 1.929 1.00 41.33 C ATOM 487 CZ PHE A 31 -12.906 -21.081 1.633 1.00 22.40 C ATOM 0 H PHE A 31 -9.379 -19.714 -3.847 1.00 43.02 H new ATOM 0 HA PHE A 31 -11.984 -19.317 -2.614 1.00 0.50 H new ATOM 0 HB2 PHE A 31 -9.756 -20.720 -1.905 1.00 11.31 H new ATOM 0 HB3 PHE A 31 -9.448 -19.224 -1.044 1.00 11.31 H new ATOM 0 HD1 PHE A 31 -12.430 -21.416 -1.684 1.00 64.12 H new ATOM 0 HD2 PHE A 31 -10.130 -19.232 1.160 1.00 44.51 H new ATOM 0 HE1 PHE A 31 -13.960 -22.131 0.099 1.00 64.15 H new ATOM 0 HE2 PHE A 31 -11.658 -19.947 2.946 1.00 41.33 H new ATOM 0 HZ PHE A 31 -13.580 -21.393 2.417 1.00 22.40 H new ATOM 497 N ASP A 32 -11.499 -17.083 -1.304 1.00 22.50 N ATOM 498 CA ASP A 32 -11.467 -15.670 -0.945 1.00 31.53 C ATOM 499 C ASP A 32 -10.035 -15.202 -0.709 1.00 4.21 C ATOM 500 O ASP A 32 -9.153 -16.001 -0.397 1.00 31.10 O ATOM 501 CB ASP A 32 -12.311 -15.421 0.306 1.00 22.55 C ATOM 502 CG ASP A 32 -13.759 -15.119 -0.023 1.00 14.21 C ATOM 503 OD1 ASP A 32 -14.651 -15.704 0.628 1.00 41.14 O ATOM 504 OD2 ASP A 32 -14.002 -14.296 -0.930 1.00 64.34 O ATOM 0 H ASP A 32 -12.093 -17.657 -0.705 1.00 22.50 H new ATOM 0 HA ASP A 32 -11.884 -15.100 -1.775 1.00 31.53 H new ATOM 0 HB2 ASP A 32 -12.264 -16.297 0.953 1.00 22.55 H new ATOM 0 HB3 ASP A 32 -11.887 -14.588 0.866 1.00 22.55 H new ATOM 509 N ASN A 33 -9.811 -13.901 -0.861 1.00 45.45 N ATOM 510 CA ASN A 33 -8.485 -13.325 -0.667 1.00 25.52 C ATOM 511 C ASN A 33 -7.447 -14.051 -1.518 1.00 24.04 C ATOM 512 O ASN A 33 -6.251 -14.013 -1.226 1.00 11.25 O ATOM 513 CB ASN A 33 -8.088 -13.394 0.809 1.00 10.54 C ATOM 514 CG ASN A 33 -6.841 -12.585 1.111 1.00 63.31 C ATOM 515 OD1 ASN A 33 -6.515 -11.637 0.397 1.00 3.31 O ATOM 516 ND2 ASN A 33 -6.136 -12.959 2.173 1.00 53.32 N ATOM 0 H ASN A 33 -10.531 -13.225 -1.118 1.00 45.45 H new ATOM 0 HA ASN A 33 -8.520 -12.281 -0.979 1.00 25.52 H new ATOM 0 HB2 ASN A 33 -8.912 -13.028 1.422 1.00 10.54 H new ATOM 0 HB3 ASN A 33 -7.920 -14.434 1.089 1.00 10.54 H new ATOM 0 HD21 ASN A 33 -5.287 -12.454 2.425 1.00 53.32 H new ATOM 0 HD22 ASN A 33 -6.444 -13.751 2.736 1.00 53.32 H new ATOM 523 N LYS A 34 -7.912 -14.712 -2.572 1.00 44.24 N ATOM 524 CA LYS A 34 -7.025 -15.445 -3.468 1.00 72.13 C ATOM 525 C LYS A 34 -7.533 -15.386 -4.905 1.00 53.43 C ATOM 526 O LYS A 34 -7.394 -16.345 -5.664 1.00 42.24 O ATOM 527 CB LYS A 34 -6.905 -16.903 -3.019 1.00 25.02 C ATOM 528 CG LYS A 34 -5.839 -17.127 -1.960 1.00 12.35 C ATOM 529 CD LYS A 34 -6.279 -18.160 -0.936 1.00 10.33 C ATOM 530 CE LYS A 34 -6.190 -17.613 0.481 1.00 21.40 C ATOM 531 NZ LYS A 34 -5.910 -18.688 1.473 1.00 22.02 N ATOM 0 H LYS A 34 -8.899 -14.755 -2.827 1.00 44.24 H new ATOM 0 HA LYS A 34 -6.042 -14.976 -3.429 1.00 72.13 H new ATOM 0 HB2 LYS A 34 -7.867 -17.235 -2.630 1.00 25.02 H new ATOM 0 HB3 LYS A 34 -6.680 -17.524 -3.886 1.00 25.02 H new ATOM 0 HG2 LYS A 34 -4.915 -17.456 -2.436 1.00 12.35 H new ATOM 0 HG3 LYS A 34 -5.621 -16.185 -1.457 1.00 12.35 H new ATOM 0 HD2 LYS A 34 -7.304 -18.467 -1.145 1.00 10.33 H new ATOM 0 HD3 LYS A 34 -5.655 -19.050 -1.024 1.00 10.33 H new ATOM 0 HE2 LYS A 34 -5.404 -16.859 0.531 1.00 21.40 H new ATOM 0 HE3 LYS A 34 -7.125 -17.116 0.738 1.00 21.40 H new ATOM 0 HZ1 LYS A 34 -5.857 -18.275 2.426 1.00 22.02 H new ATOM 0 HZ2 LYS A 34 -6.672 -19.395 1.444 1.00 22.02 H new ATOM 0 HZ3 LYS A 34 -5.005 -19.146 1.243 1.00 22.02 H new ATOM 545 N LYS A 35 -8.122 -14.253 -5.273 1.00 41.34 N ATOM 546 CA LYS A 35 -8.648 -14.066 -6.620 1.00 55.02 C ATOM 547 C LYS A 35 -7.584 -13.485 -7.545 1.00 2.30 C ATOM 548 O LYS A 35 -6.655 -12.813 -7.094 1.00 71.25 O ATOM 549 CB LYS A 35 -9.870 -13.145 -6.589 1.00 52.12 C ATOM 550 CG LYS A 35 -9.521 -11.669 -6.666 1.00 50.33 C ATOM 551 CD LYS A 35 -8.733 -11.218 -5.448 1.00 12.42 C ATOM 552 CE LYS A 35 -8.933 -9.735 -5.172 1.00 74.21 C ATOM 553 NZ LYS A 35 -7.830 -9.171 -4.346 1.00 54.20 N ATOM 0 H LYS A 35 -8.247 -13.450 -4.657 1.00 41.34 H new ATOM 0 HA LYS A 35 -8.945 -15.041 -7.005 1.00 55.02 H new ATOM 0 HB2 LYS A 35 -10.527 -13.398 -7.421 1.00 52.12 H new ATOM 0 HB3 LYS A 35 -10.431 -13.330 -5.673 1.00 52.12 H new ATOM 0 HG2 LYS A 35 -8.939 -11.478 -7.568 1.00 50.33 H new ATOM 0 HG3 LYS A 35 -10.436 -11.082 -6.747 1.00 50.33 H new ATOM 0 HD2 LYS A 35 -9.044 -11.796 -4.578 1.00 12.42 H new ATOM 0 HD3 LYS A 35 -7.673 -11.421 -5.603 1.00 12.42 H new ATOM 0 HE2 LYS A 35 -8.992 -9.195 -6.117 1.00 74.21 H new ATOM 0 HE3 LYS A 35 -9.883 -9.586 -4.659 1.00 74.21 H new ATOM 0 HZ1 LYS A 35 -8.003 -8.159 -4.180 1.00 54.20 H new ATOM 0 HZ2 LYS A 35 -7.789 -9.669 -3.434 1.00 54.20 H new ATOM 0 HZ3 LYS A 35 -6.926 -9.290 -4.846 1.00 54.20 H new ATOM 567 N CYS A 36 -7.725 -13.746 -8.840 1.00 51.22 N ATOM 568 CA CYS A 36 -6.776 -13.248 -9.829 1.00 75.10 C ATOM 569 C CYS A 36 -7.490 -12.435 -10.906 1.00 25.22 C ATOM 570 O CYS A 36 -8.570 -12.806 -11.367 1.00 44.00 O ATOM 571 CB CYS A 36 -6.019 -14.412 -10.471 1.00 71.10 C ATOM 572 SG CYS A 36 -4.267 -14.056 -10.821 1.00 71.32 S ATOM 0 H CYS A 36 -8.488 -14.300 -9.230 1.00 51.22 H new ATOM 0 HA CYS A 36 -6.065 -12.598 -9.319 1.00 75.10 H new ATOM 0 HB2 CYS A 36 -6.078 -15.278 -9.811 1.00 71.10 H new ATOM 0 HB3 CYS A 36 -6.516 -14.686 -11.402 1.00 71.10 H new ATOM 577 N THR A 37 -6.878 -11.324 -11.303 1.00 44.21 N ATOM 578 CA THR A 37 -7.453 -10.458 -12.324 1.00 40.33 C ATOM 579 C THR A 37 -6.418 -10.091 -13.381 1.00 64.13 C ATOM 580 O THR A 37 -5.298 -10.604 -13.373 1.00 52.43 O ATOM 581 CB THR A 37 -8.022 -9.165 -11.709 1.00 61.22 C ATOM 582 OG1 THR A 37 -8.277 -9.358 -10.313 1.00 54.05 O ATOM 583 CG2 THR A 37 -9.306 -8.751 -12.412 1.00 44.34 C ATOM 0 H THR A 37 -5.984 -11.003 -10.933 1.00 44.21 H new ATOM 0 HA THR A 37 -8.264 -11.017 -12.792 1.00 40.33 H new ATOM 0 HB THR A 37 -7.285 -8.372 -11.837 1.00 61.22 H new ATOM 0 HG1 THR A 37 -8.637 -8.531 -9.929 1.00 54.05 H new ATOM 0 HG21 THR A 37 -9.689 -7.836 -11.961 1.00 44.34 H new ATOM 0 HG22 THR A 37 -9.102 -8.577 -13.469 1.00 44.34 H new ATOM 0 HG23 THR A 37 -10.048 -9.543 -12.311 1.00 44.34 H new ATOM 591 N LYS A 38 -6.798 -9.200 -14.291 1.00 25.11 N ATOM 592 CA LYS A 38 -5.902 -8.762 -15.355 1.00 24.24 C ATOM 593 C LYS A 38 -4.533 -8.388 -14.794 1.00 33.01 C ATOM 594 O LYS A 38 -4.404 -8.057 -13.615 1.00 74.40 O ATOM 595 CB LYS A 38 -6.504 -7.568 -16.098 1.00 12.34 C ATOM 596 CG LYS A 38 -6.580 -7.763 -17.602 1.00 52.50 C ATOM 597 CD LYS A 38 -7.938 -8.295 -18.027 1.00 54.24 C ATOM 598 CE LYS A 38 -8.961 -7.176 -18.154 1.00 42.22 C ATOM 599 NZ LYS A 38 -10.313 -7.606 -17.702 1.00 2.11 N ATOM 0 H LYS A 38 -7.721 -8.767 -14.313 1.00 25.11 H new ATOM 0 HA LYS A 38 -5.776 -9.590 -16.053 1.00 24.24 H new ATOM 0 HB2 LYS A 38 -7.506 -7.379 -15.713 1.00 12.34 H new ATOM 0 HB3 LYS A 38 -5.908 -6.680 -15.885 1.00 12.34 H new ATOM 0 HG2 LYS A 38 -6.387 -6.814 -18.103 1.00 52.50 H new ATOM 0 HG3 LYS A 38 -5.801 -8.456 -17.920 1.00 52.50 H new ATOM 0 HD2 LYS A 38 -7.844 -8.814 -18.981 1.00 54.24 H new ATOM 0 HD3 LYS A 38 -8.287 -9.027 -17.299 1.00 54.24 H new ATOM 0 HE2 LYS A 38 -8.637 -6.319 -17.564 1.00 42.22 H new ATOM 0 HE3 LYS A 38 -9.013 -6.847 -19.192 1.00 42.22 H new ATOM 0 HZ1 LYS A 38 -10.981 -6.815 -17.804 1.00 2.11 H new ATOM 0 HZ2 LYS A 38 -10.634 -8.408 -18.281 1.00 2.11 H new ATOM 0 HZ3 LYS A 38 -10.270 -7.896 -16.704 1.00 2.11 H new ATOM 613 N ASP A 39 -3.515 -8.441 -15.646 1.00 14.02 N ATOM 614 CA ASP A 39 -2.157 -8.105 -15.236 1.00 1.02 C ATOM 615 C ASP A 39 -2.057 -6.635 -14.839 1.00 62.32 C ATOM 616 O ASP A 39 -1.636 -6.309 -13.730 1.00 50.13 O ATOM 617 CB ASP A 39 -1.171 -8.410 -16.364 1.00 44.13 C ATOM 618 CG ASP A 39 -1.779 -8.200 -17.737 1.00 45.41 C ATOM 619 OD1 ASP A 39 -1.465 -7.172 -18.374 1.00 53.20 O ATOM 620 OD2 ASP A 39 -2.567 -9.063 -18.175 1.00 22.30 O ATOM 0 H ASP A 39 -3.605 -8.713 -16.625 1.00 14.02 H new ATOM 0 HA ASP A 39 -1.904 -8.715 -14.369 1.00 1.02 H new ATOM 0 HB2 ASP A 39 -0.293 -7.773 -16.257 1.00 44.13 H new ATOM 0 HB3 ASP A 39 -0.829 -9.441 -16.275 1.00 44.13 H new ATOM 625 N ASN A 40 -2.446 -5.753 -15.754 1.00 44.00 N ATOM 626 CA ASN A 40 -2.398 -4.318 -15.500 1.00 50.43 C ATOM 627 C ASN A 40 -3.610 -3.868 -14.689 1.00 64.14 C ATOM 628 O ASN A 40 -3.692 -2.716 -14.265 1.00 33.52 O ATOM 629 CB ASN A 40 -2.340 -3.547 -16.821 1.00 5.13 C ATOM 630 CG ASN A 40 -0.952 -3.552 -17.432 1.00 43.20 C ATOM 631 OD1 ASN A 40 -0.537 -2.582 -18.067 1.00 14.44 O ATOM 632 ND2 ASN A 40 -0.226 -4.648 -17.243 1.00 51.22 N ATOM 0 H ASN A 40 -2.798 -6.007 -16.677 1.00 44.00 H new ATOM 0 HA ASN A 40 -1.498 -4.106 -14.923 1.00 50.43 H new ATOM 0 HB2 ASN A 40 -3.046 -3.986 -17.526 1.00 5.13 H new ATOM 0 HB3 ASN A 40 -2.656 -2.518 -16.652 1.00 5.13 H new ATOM 0 HD21 ASN A 40 0.715 -4.709 -17.631 1.00 51.22 H new ATOM 0 HD22 ASN A 40 -0.610 -5.428 -16.710 1.00 51.22 H new ATOM 639 N ASN A 41 -4.547 -4.786 -14.478 1.00 72.13 N ATOM 640 CA ASN A 41 -5.755 -4.485 -13.718 1.00 42.42 C ATOM 641 C ASN A 41 -5.407 -3.857 -12.372 1.00 15.23 C ATOM 642 O ASN A 41 -5.345 -2.634 -12.242 1.00 21.14 O ATOM 643 CB ASN A 41 -6.578 -5.756 -13.503 1.00 72.25 C ATOM 644 CG ASN A 41 -7.732 -5.542 -12.543 1.00 73.42 C ATOM 645 OD1 ASN A 41 -8.713 -4.875 -12.872 1.00 43.44 O ATOM 646 ND2 ASN A 41 -7.620 -6.110 -11.348 1.00 30.01 N ATOM 0 H ASN A 41 -4.493 -5.745 -14.822 1.00 72.13 H new ATOM 0 HA ASN A 41 -6.346 -3.771 -14.291 1.00 42.42 H new ATOM 0 HB2 ASN A 41 -6.966 -6.101 -14.462 1.00 72.25 H new ATOM 0 HB3 ASN A 41 -5.931 -6.544 -13.119 1.00 72.25 H new ATOM 0 HD21 ASN A 41 -8.365 -6.002 -10.660 1.00 30.01 H new ATOM 0 HD22 ASN A 41 -6.789 -6.654 -11.118 1.00 30.01 H new ATOM 653 N LYS A 42 -5.182 -4.702 -11.372 1.00 23.12 N ATOM 654 CA LYS A 42 -4.839 -4.232 -10.035 1.00 25.22 C ATOM 655 C LYS A 42 -4.021 -5.278 -9.284 1.00 24.02 C ATOM 656 O LYS A 42 -4.184 -5.459 -8.077 1.00 24.12 O ATOM 657 CB LYS A 42 -6.108 -3.900 -9.247 1.00 61.12 C ATOM 658 CG LYS A 42 -6.905 -2.749 -9.835 1.00 42.42 C ATOM 659 CD LYS A 42 -6.145 -1.436 -9.735 1.00 34.30 C ATOM 660 CE LYS A 42 -6.689 -0.402 -10.709 1.00 64.21 C ATOM 661 NZ LYS A 42 -7.547 0.605 -10.027 1.00 13.20 N ATOM 0 H LYS A 42 -5.231 -5.717 -11.462 1.00 23.12 H new ATOM 0 HA LYS A 42 -4.236 -3.330 -10.138 1.00 25.22 H new ATOM 0 HB2 LYS A 42 -6.742 -4.786 -9.205 1.00 61.12 H new ATOM 0 HB3 LYS A 42 -5.835 -3.655 -8.221 1.00 61.12 H new ATOM 0 HG2 LYS A 42 -7.133 -2.960 -10.880 1.00 42.42 H new ATOM 0 HG3 LYS A 42 -7.857 -2.660 -9.312 1.00 42.42 H new ATOM 0 HD2 LYS A 42 -6.214 -1.051 -8.718 1.00 34.30 H new ATOM 0 HD3 LYS A 42 -5.088 -1.609 -9.939 1.00 34.30 H new ATOM 0 HE2 LYS A 42 -5.859 0.103 -11.203 1.00 64.21 H new ATOM 0 HE3 LYS A 42 -7.266 -0.903 -11.486 1.00 64.21 H new ATOM 0 HZ1 LYS A 42 -7.898 1.292 -10.725 1.00 13.20 H new ATOM 0 HZ2 LYS A 42 -8.353 0.126 -9.577 1.00 13.20 H new ATOM 0 HZ3 LYS A 42 -6.990 1.102 -9.302 1.00 13.20 H new ATOM 675 N CYS A 43 -3.140 -5.963 -10.005 1.00 25.20 N ATOM 676 CA CYS A 43 -2.295 -6.990 -9.407 1.00 61.23 C ATOM 677 C CYS A 43 -1.140 -6.362 -8.633 1.00 1.20 C ATOM 678 O CYS A 43 -0.404 -5.528 -9.161 1.00 43.23 O ATOM 679 CB CYS A 43 -1.750 -7.925 -10.489 1.00 44.31 C ATOM 680 SG CYS A 43 -0.360 -8.966 -9.940 1.00 64.40 S ATOM 0 H CYS A 43 -2.992 -5.825 -11.005 1.00 25.20 H new ATOM 0 HA CYS A 43 -2.904 -7.566 -8.711 1.00 61.23 H new ATOM 0 HB2 CYS A 43 -2.557 -8.569 -10.838 1.00 44.31 H new ATOM 0 HB3 CYS A 43 -1.428 -7.328 -11.342 1.00 44.31 H new ATOM 685 N THR A 44 -0.986 -6.768 -7.376 1.00 75.25 N ATOM 686 CA THR A 44 0.077 -6.245 -6.529 1.00 23.55 C ATOM 687 C THR A 44 0.533 -7.287 -5.513 1.00 70.10 C ATOM 688 O THR A 44 -0.190 -8.239 -5.218 1.00 42.01 O ATOM 689 CB THR A 44 -0.373 -4.977 -5.779 1.00 74.43 C ATOM 690 OG1 THR A 44 -1.801 -4.868 -5.816 1.00 23.24 O ATOM 691 CG2 THR A 44 0.251 -3.734 -6.395 1.00 22.32 C ATOM 0 H THR A 44 -1.585 -7.458 -6.923 1.00 75.25 H new ATOM 0 HA THR A 44 0.909 -5.993 -7.187 1.00 23.55 H new ATOM 0 HB THR A 44 -0.041 -5.056 -4.744 1.00 74.43 H new ATOM 0 HG1 THR A 44 -2.080 -4.060 -5.336 1.00 23.24 H new ATOM 0 HG21 THR A 44 -0.081 -2.851 -5.849 1.00 22.32 H new ATOM 0 HG22 THR A 44 1.337 -3.807 -6.340 1.00 22.32 H new ATOM 0 HG23 THR A 44 -0.055 -3.652 -7.438 1.00 22.32 H new ATOM 699 N VAL A 45 1.736 -7.100 -4.980 1.00 63.40 N ATOM 700 CA VAL A 45 2.288 -8.023 -3.995 1.00 71.43 C ATOM 701 C VAL A 45 2.316 -7.394 -2.607 1.00 54.11 C ATOM 702 O VAL A 45 2.960 -6.367 -2.393 1.00 22.14 O ATOM 703 CB VAL A 45 3.714 -8.464 -4.376 1.00 11.11 C ATOM 704 CG1 VAL A 45 4.299 -9.366 -3.300 1.00 4.41 C ATOM 705 CG2 VAL A 45 3.712 -9.164 -5.727 1.00 3.44 C ATOM 0 H VAL A 45 2.347 -6.318 -5.214 1.00 63.40 H new ATOM 0 HA VAL A 45 1.637 -8.897 -3.981 1.00 71.43 H new ATOM 0 HB VAL A 45 4.342 -7.576 -4.453 1.00 11.11 H new ATOM 0 HG11 VAL A 45 5.307 -9.668 -3.586 1.00 4.41 H new ATOM 0 HG12 VAL A 45 4.337 -8.826 -2.354 1.00 4.41 H new ATOM 0 HG13 VAL A 45 3.673 -10.251 -3.188 1.00 4.41 H new ATOM 0 HG21 VAL A 45 4.727 -9.469 -5.980 1.00 3.44 H new ATOM 0 HG22 VAL A 45 3.070 -10.044 -5.680 1.00 3.44 H new ATOM 0 HG23 VAL A 45 3.337 -8.482 -6.490 1.00 3.44 H new ATOM 715 N ASP A 46 1.613 -8.016 -1.667 1.00 72.33 N ATOM 716 CA ASP A 46 1.558 -7.518 -0.298 1.00 32.22 C ATOM 717 C ASP A 46 1.630 -8.668 0.702 1.00 24.01 C ATOM 718 O ASP A 46 1.182 -9.780 0.421 1.00 55.24 O ATOM 719 CB ASP A 46 0.276 -6.714 -0.076 1.00 40.53 C ATOM 720 CG ASP A 46 0.167 -5.528 -1.015 1.00 60.32 C ATOM 721 OD1 ASP A 46 0.211 -4.379 -0.528 1.00 54.01 O ATOM 722 OD2 ASP A 46 0.039 -5.750 -2.237 1.00 40.23 O ATOM 0 H ASP A 46 1.073 -8.866 -1.828 1.00 72.33 H new ATOM 0 HA ASP A 46 2.418 -6.867 -0.140 1.00 32.22 H new ATOM 0 HB2 ASP A 46 -0.587 -7.365 -0.216 1.00 40.53 H new ATOM 0 HB3 ASP A 46 0.245 -6.362 0.955 1.00 40.53 H new ATOM 727 N THR A 47 2.200 -8.394 1.872 1.00 50.34 N ATOM 728 CA THR A 47 2.334 -9.405 2.912 1.00 12.15 C ATOM 729 C THR A 47 1.787 -8.901 4.243 1.00 55.52 C ATOM 730 O THR A 47 1.724 -9.645 5.222 1.00 53.24 O ATOM 731 CB THR A 47 3.804 -9.826 3.101 1.00 14.44 C ATOM 732 OG1 THR A 47 4.661 -8.688 2.958 1.00 1.22 O ATOM 733 CG2 THR A 47 4.195 -10.893 2.090 1.00 2.34 C ATOM 0 H THR A 47 2.576 -7.479 2.122 1.00 50.34 H new ATOM 0 HA THR A 47 1.755 -10.270 2.588 1.00 12.15 H new ATOM 0 HB THR A 47 3.915 -10.240 4.103 1.00 14.44 H new ATOM 0 HG1 THR A 47 5.593 -8.963 3.081 1.00 1.22 H new ATOM 0 HG21 THR A 47 5.237 -11.175 2.243 1.00 2.34 H new ATOM 0 HG22 THR A 47 3.560 -11.769 2.221 1.00 2.34 H new ATOM 0 HG23 THR A 47 4.069 -10.501 1.081 1.00 2.34 H new ATOM 741 N TYR A 48 1.391 -7.633 4.272 1.00 51.23 N ATOM 742 CA TYR A 48 0.850 -7.028 5.483 1.00 30.54 C ATOM 743 C TYR A 48 -0.601 -7.447 5.700 1.00 21.32 C ATOM 744 O TYR A 48 -1.030 -7.678 6.830 1.00 42.31 O ATOM 745 CB TYR A 48 0.946 -5.504 5.405 1.00 41.13 C ATOM 746 CG TYR A 48 2.317 -4.965 5.746 1.00 30.21 C ATOM 747 CD1 TYR A 48 2.962 -5.344 6.917 1.00 30.40 C ATOM 748 CD2 TYR A 48 2.967 -4.076 4.899 1.00 71.42 C ATOM 749 CE1 TYR A 48 4.214 -4.854 7.234 1.00 63.44 C ATOM 750 CE2 TYR A 48 4.220 -3.582 5.207 1.00 73.55 C ATOM 751 CZ TYR A 48 4.839 -3.974 6.375 1.00 21.10 C ATOM 752 OH TYR A 48 6.086 -3.483 6.686 1.00 65.22 O ATOM 0 H TYR A 48 1.435 -7.004 3.470 1.00 51.23 H new ATOM 0 HA TYR A 48 1.441 -7.379 6.329 1.00 30.54 H new ATOM 0 HB2 TYR A 48 0.679 -5.183 4.398 1.00 41.13 H new ATOM 0 HB3 TYR A 48 0.214 -5.067 6.084 1.00 41.13 H new ATOM 0 HD1 TYR A 48 2.476 -6.034 7.591 1.00 30.40 H new ATOM 0 HD2 TYR A 48 2.484 -3.766 3.984 1.00 71.42 H new ATOM 0 HE1 TYR A 48 4.701 -5.158 8.149 1.00 63.44 H new ATOM 0 HE2 TYR A 48 4.712 -2.893 4.537 1.00 73.55 H new ATOM 0 HH TYR A 48 6.385 -2.877 5.976 1.00 65.22 H new ATOM 762 N ASN A 49 -1.352 -7.544 4.608 1.00 45.04 N ATOM 763 CA ASN A 49 -2.755 -7.935 4.677 1.00 62.15 C ATOM 764 C ASN A 49 -2.908 -9.444 4.509 1.00 41.24 C ATOM 765 O ASN A 49 -3.999 -9.940 4.231 1.00 43.04 O ATOM 766 CB ASN A 49 -3.562 -7.206 3.601 1.00 74.45 C ATOM 767 CG ASN A 49 -4.304 -6.003 4.150 1.00 42.11 C ATOM 768 OD1 ASN A 49 -3.716 -5.146 4.811 1.00 71.53 O ATOM 769 ND2 ASN A 49 -5.602 -5.933 3.878 1.00 22.22 N ATOM 0 H ASN A 49 -1.012 -7.357 3.665 1.00 45.04 H new ATOM 0 HA ASN A 49 -3.137 -7.656 5.659 1.00 62.15 H new ATOM 0 HB2 ASN A 49 -2.892 -6.883 2.804 1.00 74.45 H new ATOM 0 HB3 ASN A 49 -4.277 -7.898 3.156 1.00 74.45 H new ATOM 0 HD21 ASN A 49 -6.153 -5.146 4.221 1.00 22.22 H new ATOM 0 HD22 ASN A 49 -6.048 -6.666 3.326 1.00 22.22 H new ATOM 776 N ASN A 50 -1.806 -10.168 4.680 1.00 14.52 N ATOM 777 CA ASN A 50 -1.818 -11.620 4.548 1.00 42.11 C ATOM 778 C ASN A 50 -2.519 -12.043 3.261 1.00 62.34 C ATOM 779 O ASN A 50 -3.020 -13.162 3.154 1.00 64.32 O ATOM 780 CB ASN A 50 -2.512 -12.257 5.753 1.00 20.22 C ATOM 781 CG ASN A 50 -3.997 -11.951 5.794 1.00 4.43 C ATOM 782 OD1 ASN A 50 -4.436 -11.047 6.506 1.00 23.21 O ATOM 783 ND2 ASN A 50 -4.778 -12.704 5.029 1.00 44.12 N ATOM 0 H ASN A 50 -0.894 -9.773 4.910 1.00 14.52 H new ATOM 0 HA ASN A 50 -0.785 -11.965 4.508 1.00 42.11 H new ATOM 0 HB2 ASN A 50 -2.367 -13.337 5.723 1.00 20.22 H new ATOM 0 HB3 ASN A 50 -2.044 -11.898 6.670 1.00 20.22 H new ATOM 0 HD21 ASN A 50 -5.785 -12.544 5.015 1.00 44.12 H new ATOM 0 HD22 ASN A 50 -4.371 -13.442 4.455 1.00 44.12 H new ATOM 790 N ALA A 51 -2.550 -11.141 2.286 1.00 43.33 N ATOM 791 CA ALA A 51 -3.186 -11.421 1.005 1.00 74.11 C ATOM 792 C ALA A 51 -2.152 -11.786 -0.054 1.00 61.03 C ATOM 793 O ALA A 51 -1.035 -11.269 -0.050 1.00 3.24 O ATOM 794 CB ALA A 51 -4.009 -10.224 0.551 1.00 34.54 C ATOM 0 H ALA A 51 -2.142 -10.209 2.359 1.00 43.33 H new ATOM 0 HA ALA A 51 -3.850 -12.276 1.137 1.00 74.11 H new ATOM 0 HB1 ALA A 51 -4.478 -10.447 -0.407 1.00 34.54 H new ATOM 0 HB2 ALA A 51 -4.780 -10.010 1.292 1.00 34.54 H new ATOM 0 HB3 ALA A 51 -3.359 -9.356 0.443 1.00 34.54 H new ATOM 800 N VAL A 52 -2.531 -12.681 -0.961 1.00 44.14 N ATOM 801 CA VAL A 52 -1.635 -13.115 -2.027 1.00 55.24 C ATOM 802 C VAL A 52 -1.603 -12.100 -3.165 1.00 32.41 C ATOM 803 O VAL A 52 -2.524 -11.298 -3.322 1.00 32.54 O ATOM 804 CB VAL A 52 -2.055 -14.486 -2.589 1.00 60.30 C ATOM 805 CG1 VAL A 52 -1.829 -15.579 -1.555 1.00 14.32 C ATOM 806 CG2 VAL A 52 -3.509 -14.456 -3.036 1.00 64.34 C ATOM 0 H VAL A 52 -3.452 -13.119 -0.979 1.00 44.14 H new ATOM 0 HA VAL A 52 -0.640 -13.199 -1.590 1.00 55.24 H new ATOM 0 HB VAL A 52 -1.436 -14.708 -3.458 1.00 60.30 H new ATOM 0 HG11 VAL A 52 -2.131 -16.541 -1.970 1.00 14.32 H new ATOM 0 HG12 VAL A 52 -0.773 -15.615 -1.288 1.00 14.32 H new ATOM 0 HG13 VAL A 52 -2.421 -15.366 -0.665 1.00 14.32 H new ATOM 0 HG21 VAL A 52 -3.789 -15.433 -3.430 1.00 64.34 H new ATOM 0 HG22 VAL A 52 -4.146 -14.212 -2.186 1.00 64.34 H new ATOM 0 HG23 VAL A 52 -3.635 -13.702 -3.813 1.00 64.34 H new ATOM 816 N ASP A 53 -0.537 -12.142 -3.957 1.00 14.42 N ATOM 817 CA ASP A 53 -0.385 -11.227 -5.082 1.00 52.32 C ATOM 818 C ASP A 53 -1.108 -11.758 -6.316 1.00 12.11 C ATOM 819 O ASP A 53 -0.577 -12.593 -7.049 1.00 0.23 O ATOM 820 CB ASP A 53 1.096 -11.013 -5.397 1.00 23.15 C ATOM 821 CG ASP A 53 1.996 -11.403 -4.240 1.00 14.32 C ATOM 822 OD1 ASP A 53 2.973 -12.145 -4.472 1.00 31.25 O ATOM 823 OD2 ASP A 53 1.723 -10.964 -3.103 1.00 33.40 O ATOM 0 H ASP A 53 0.234 -12.800 -3.841 1.00 14.42 H new ATOM 0 HA ASP A 53 -0.831 -10.272 -4.804 1.00 52.32 H new ATOM 0 HB2 ASP A 53 1.366 -11.598 -6.276 1.00 23.15 H new ATOM 0 HB3 ASP A 53 1.264 -9.965 -5.647 1.00 23.15 H new ATOM 828 N CYS A 54 -2.324 -11.269 -6.539 1.00 65.13 N ATOM 829 CA CYS A 54 -3.121 -11.695 -7.683 1.00 12.11 C ATOM 830 C CYS A 54 -4.246 -10.702 -7.962 1.00 4.41 C ATOM 831 O CYS A 54 -5.072 -10.424 -7.093 1.00 11.42 O ATOM 832 CB CYS A 54 -3.706 -13.087 -7.434 1.00 4.31 C ATOM 833 SG CYS A 54 -2.670 -14.450 -8.056 1.00 71.23 S ATOM 0 H CYS A 54 -2.778 -10.578 -5.942 1.00 65.13 H new ATOM 0 HA CYS A 54 -2.468 -11.733 -8.555 1.00 12.11 H new ATOM 0 HB2 CYS A 54 -3.858 -13.220 -6.363 1.00 4.31 H new ATOM 0 HB3 CYS A 54 -4.687 -13.147 -7.905 1.00 4.31 H new ATOM 838 N ASP A 55 -4.270 -10.171 -9.179 1.00 43.34 N ATOM 839 CA ASP A 55 -5.293 -9.209 -9.574 1.00 62.42 C ATOM 840 C ASP A 55 -4.974 -8.607 -10.939 1.00 55.11 C ATOM 841 O ASP A 55 -5.215 -7.422 -11.177 1.00 72.51 O ATOM 842 CB ASP A 55 -5.411 -8.100 -8.528 1.00 53.12 C ATOM 843 CG ASP A 55 -6.672 -8.222 -7.695 1.00 52.34 C ATOM 844 OD1 ASP A 55 -7.033 -7.237 -7.016 1.00 64.23 O ATOM 845 OD2 ASP A 55 -7.299 -9.301 -7.723 1.00 73.04 O ATOM 0 H ASP A 55 -3.593 -10.390 -9.910 1.00 43.34 H new ATOM 0 HA ASP A 55 -6.245 -9.735 -9.643 1.00 62.42 H new ATOM 0 HB2 ASP A 55 -4.541 -8.129 -7.872 1.00 53.12 H new ATOM 0 HB3 ASP A 55 -5.401 -7.131 -9.027 1.00 53.12 H new