USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 429 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 19 HIS : no HD1:sc= -1.16 K(o=-0.5,f=-4.3) USER MOD Set 1.2: A 49 LYS NZ :NH3+ -115:sc= 0.66 (180deg=0) USER MOD Set 2.1: A 43 GLN : amide:sc= -1.2 K(o=-4.4,f=-7.2!) USER MOD Set 2.2: A 44 ASN : amide:sc= -1.51 K(o=-4.4,f=-5!) USER MOD Set 2.3: A 47 HIS : no HD1:sc= -1.67 X(o=-4.4,f=-4) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -2.39 K(o=-2.4,f=-14!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.142 X(o=-0.14,f=-0.14) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 90:sc= -1.86 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.211 X(o=-0.21,f=-0.17) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot -90:sc= -1.6! USER MOD Single : A 54 HIS : no HD1:sc= -0.065 X(o=-0.065,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 65 N ASP A 6 -11.393 -5.429 7.080 1.00 72.31 N ATOM 66 CA ASP A 6 -12.262 -4.928 8.138 1.00 11.33 C ATOM 67 C ASP A 6 -12.307 -3.403 8.127 1.00 15.11 C ATOM 68 O ASP A 6 -13.261 -2.796 8.616 1.00 50.14 O ATOM 69 CB ASP A 6 -11.781 -5.426 9.502 1.00 44.02 C ATOM 70 CG ASP A 6 -12.877 -5.397 10.549 1.00 44.12 C ATOM 71 OD1 ASP A 6 -13.619 -6.395 10.658 1.00 23.11 O ATOM 72 OD2 ASP A 6 -12.993 -4.376 11.258 1.00 2.45 O ATOM 0 HA ASP A 6 -13.268 -5.305 7.957 1.00 11.33 H new ATOM 0 HB2 ASP A 6 -11.405 -6.444 9.402 1.00 44.02 H new ATOM 0 HB3 ASP A 6 -10.946 -4.810 9.837 1.00 44.02 H new ATOM 77 N CYS A 7 -11.270 -2.789 7.568 1.00 71.34 N ATOM 78 CA CYS A 7 -11.190 -1.335 7.494 1.00 62.53 C ATOM 79 C CYS A 7 -10.599 -0.890 6.159 1.00 73.52 C ATOM 80 O CYS A 7 -9.772 -1.587 5.572 1.00 73.50 O ATOM 81 CB CYS A 7 -10.342 -0.791 8.645 1.00 32.54 C ATOM 82 SG CYS A 7 -10.259 1.027 8.713 1.00 40.01 S ATOM 0 H CYS A 7 -10.473 -3.276 7.159 1.00 71.34 H new ATOM 0 HA CYS A 7 -12.201 -0.936 7.575 1.00 62.53 H new ATOM 0 HB2 CYS A 7 -10.747 -1.161 9.587 1.00 32.54 H new ATOM 0 HB3 CYS A 7 -9.330 -1.187 8.556 1.00 32.54 H new ATOM 87 N GLU A 8 -11.031 0.275 5.686 1.00 24.22 N ATOM 88 CA GLU A 8 -10.545 0.812 4.421 1.00 42.14 C ATOM 89 C GLU A 8 -9.706 2.066 4.648 1.00 5.02 C ATOM 90 O GLU A 8 -10.100 2.986 5.365 1.00 51.12 O ATOM 91 CB GLU A 8 -11.719 1.132 3.493 1.00 43.21 C ATOM 92 CG GLU A 8 -11.320 1.921 2.257 1.00 71.33 C ATOM 93 CD GLU A 8 -11.795 1.271 0.972 1.00 74.22 C ATOM 94 OE1 GLU A 8 -13.023 1.107 0.809 1.00 1.52 O ATOM 95 OE2 GLU A 8 -10.941 0.926 0.129 1.00 21.55 O ATOM 0 H GLU A 8 -11.716 0.864 6.160 1.00 24.22 H new ATOM 0 HA GLU A 8 -9.916 0.055 3.952 1.00 42.14 H new ATOM 0 HB2 GLU A 8 -12.190 0.200 3.182 1.00 43.21 H new ATOM 0 HB3 GLU A 8 -12.467 1.697 4.049 1.00 43.21 H new ATOM 0 HG2 GLU A 8 -11.732 2.928 2.324 1.00 71.33 H new ATOM 0 HG3 GLU A 8 -10.235 2.022 2.229 1.00 71.33 H new ATOM 102 N PRO A 9 -8.519 2.104 4.024 1.00 3.44 N ATOM 103 CA PRO A 9 -7.598 3.239 4.143 1.00 14.21 C ATOM 104 C PRO A 9 -8.120 4.485 3.436 1.00 15.43 C ATOM 105 O PRO A 9 -9.067 4.417 2.652 1.00 32.42 O ATOM 106 CB PRO A 9 -6.323 2.734 3.464 1.00 60.01 C ATOM 107 CG PRO A 9 -6.790 1.690 2.509 1.00 12.22 C ATOM 108 CD PRO A 9 -7.984 1.043 3.155 1.00 52.13 C ATOM 0 HA PRO A 9 -7.454 3.540 5.181 1.00 14.21 H new ATOM 0 HB2 PRO A 9 -5.804 3.541 2.946 1.00 60.01 H new ATOM 0 HB3 PRO A 9 -5.624 2.321 4.191 1.00 60.01 H new ATOM 0 HG2 PRO A 9 -7.057 2.131 1.549 1.00 12.22 H new ATOM 0 HG3 PRO A 9 -6.006 0.958 2.317 1.00 12.22 H new ATOM 0 HD2 PRO A 9 -8.717 0.722 2.415 1.00 52.13 H new ATOM 0 HD3 PRO A 9 -7.702 0.159 3.727 1.00 52.13 H new ATOM 116 N LYS A 10 -7.497 5.625 3.718 1.00 33.50 N ATOM 117 CA LYS A 10 -7.897 6.887 3.108 1.00 12.12 C ATOM 118 C LYS A 10 -6.992 8.025 3.569 1.00 20.14 C ATOM 119 O LYS A 10 -6.698 8.946 2.807 1.00 54.54 O ATOM 120 CB LYS A 10 -9.353 7.207 3.456 1.00 61.51 C ATOM 121 CG LYS A 10 -9.782 8.607 3.052 1.00 63.40 C ATOM 122 CD LYS A 10 -11.295 8.744 3.036 1.00 21.35 C ATOM 123 CE LYS A 10 -11.722 10.172 2.735 1.00 10.13 C ATOM 124 NZ LYS A 10 -13.189 10.274 2.498 1.00 4.12 N ATOM 0 H LYS A 10 -6.713 5.700 4.366 1.00 33.50 H new ATOM 0 HA LYS A 10 -7.802 6.785 2.027 1.00 12.12 H new ATOM 0 HB2 LYS A 10 -10.003 6.482 2.966 1.00 61.51 H new ATOM 0 HB3 LYS A 10 -9.495 7.088 4.530 1.00 61.51 H new ATOM 0 HG2 LYS A 10 -9.357 9.333 3.745 1.00 63.40 H new ATOM 0 HG3 LYS A 10 -9.384 8.839 2.064 1.00 63.40 H new ATOM 0 HD2 LYS A 10 -11.714 8.072 2.287 1.00 21.35 H new ATOM 0 HD3 LYS A 10 -11.699 8.438 4.001 1.00 21.35 H new ATOM 0 HE2 LYS A 10 -11.443 10.818 3.568 1.00 10.13 H new ATOM 0 HE3 LYS A 10 -11.186 10.534 1.857 1.00 10.13 H new ATOM 0 HZ1 LYS A 10 -13.440 11.263 2.296 1.00 4.12 H new ATOM 0 HZ2 LYS A 10 -13.452 9.678 1.688 1.00 4.12 H new ATOM 0 HZ3 LYS A 10 -13.701 9.953 3.345 1.00 4.12 H new ATOM 138 N LEU A 11 -6.551 7.954 4.821 1.00 54.14 N ATOM 139 CA LEU A 11 -5.678 8.978 5.383 1.00 25.11 C ATOM 140 C LEU A 11 -4.753 8.384 6.441 1.00 33.40 C ATOM 141 O LEU A 11 -5.199 7.989 7.519 1.00 63.51 O ATOM 142 CB LEU A 11 -6.509 10.108 5.993 1.00 73.32 C ATOM 143 CG LEU A 11 -5.854 11.489 6.012 1.00 24.21 C ATOM 144 CD1 LEU A 11 -6.889 12.568 6.289 1.00 72.42 C ATOM 145 CD2 LEU A 11 -4.741 11.536 7.049 1.00 0.52 C ATOM 0 H LEU A 11 -6.784 7.198 5.465 1.00 54.14 H new ATOM 0 HA LEU A 11 -5.066 9.381 4.576 1.00 25.11 H new ATOM 0 HB2 LEU A 11 -7.447 10.180 5.442 1.00 73.32 H new ATOM 0 HB3 LEU A 11 -6.762 9.834 7.017 1.00 73.32 H new ATOM 0 HG LEU A 11 -5.418 11.677 5.031 1.00 24.21 H new ATOM 0 HD11 LEU A 11 -6.404 13.544 6.299 1.00 72.42 H new ATOM 0 HD12 LEU A 11 -7.651 12.550 5.510 1.00 72.42 H new ATOM 0 HD13 LEU A 11 -7.355 12.385 7.257 1.00 72.42 H new ATOM 0 HD21 LEU A 11 -4.285 12.526 7.049 1.00 0.52 H new ATOM 0 HD22 LEU A 11 -5.154 11.326 8.036 1.00 0.52 H new ATOM 0 HD23 LEU A 11 -3.985 10.789 6.806 1.00 0.52 H new ATOM 157 N CYS A 12 -3.463 8.325 6.127 1.00 54.20 N ATOM 158 CA CYS A 12 -2.475 7.781 7.050 1.00 1.32 C ATOM 159 C CYS A 12 -1.066 8.219 6.659 1.00 74.11 C ATOM 160 O CYS A 12 -0.807 8.555 5.503 1.00 3.50 O ATOM 161 CB CYS A 12 -2.557 6.254 7.077 1.00 73.33 C ATOM 162 SG CYS A 12 -1.875 5.446 5.593 1.00 4.42 S ATOM 0 H CYS A 12 -3.078 8.648 5.239 1.00 54.20 H new ATOM 0 HA CYS A 12 -2.694 8.167 8.046 1.00 1.32 H new ATOM 0 HB2 CYS A 12 -2.024 5.888 7.954 1.00 73.33 H new ATOM 0 HB3 CYS A 12 -3.600 5.959 7.191 1.00 73.33 H new ATOM 167 N THR A 13 -0.159 8.212 7.630 1.00 21.45 N ATOM 168 CA THR A 13 1.223 8.608 7.389 1.00 15.10 C ATOM 169 C THR A 13 2.192 7.516 7.826 1.00 43.04 C ATOM 170 O THR A 13 2.172 7.078 8.975 1.00 15.15 O ATOM 171 CB THR A 13 1.570 9.913 8.129 1.00 11.44 C ATOM 172 OG1 THR A 13 0.576 10.193 9.122 1.00 43.12 O ATOM 173 CG2 THR A 13 1.664 11.079 7.156 1.00 22.13 C ATOM 0 H THR A 13 -0.357 7.936 8.592 1.00 21.45 H new ATOM 0 HA THR A 13 1.323 8.770 6.316 1.00 15.10 H new ATOM 0 HB THR A 13 2.539 9.784 8.611 1.00 11.44 H new ATOM 0 HG1 THR A 13 0.805 11.024 9.589 1.00 43.12 H new ATOM 0 HG21 THR A 13 1.910 11.990 7.702 1.00 22.13 H new ATOM 0 HG22 THR A 13 2.441 10.876 6.419 1.00 22.13 H new ATOM 0 HG23 THR A 13 0.708 11.207 6.649 1.00 22.13 H new ATOM 181 N MET A 14 3.042 7.081 6.901 1.00 73.04 N ATOM 182 CA MET A 14 4.021 6.041 7.192 1.00 61.50 C ATOM 183 C MET A 14 4.908 6.442 8.366 1.00 11.23 C ATOM 184 O MET A 14 5.409 7.565 8.422 1.00 45.11 O ATOM 185 CB MET A 14 4.883 5.762 5.959 1.00 71.10 C ATOM 186 CG MET A 14 5.414 7.020 5.292 1.00 42.20 C ATOM 187 SD MET A 14 7.206 6.995 5.089 1.00 13.43 S ATOM 188 CE MET A 14 7.348 6.378 3.414 1.00 45.51 C ATOM 0 H MET A 14 3.072 7.433 5.944 1.00 73.04 H new ATOM 0 HA MET A 14 3.480 5.134 7.461 1.00 61.50 H new ATOM 0 HB2 MET A 14 5.724 5.132 6.249 1.00 71.10 H new ATOM 0 HB3 MET A 14 4.295 5.197 5.235 1.00 71.10 H new ATOM 0 HG2 MET A 14 4.943 7.135 4.316 1.00 42.20 H new ATOM 0 HG3 MET A 14 5.132 7.889 5.887 1.00 42.20 H new ATOM 0 HE1 MET A 14 8.401 6.306 3.141 1.00 45.51 H new ATOM 0 HE2 MET A 14 6.888 5.392 3.349 1.00 45.51 H new ATOM 0 HE3 MET A 14 6.842 7.060 2.731 1.00 45.51 H new ATOM 198 N ASP A 15 5.096 5.519 9.302 1.00 24.44 N ATOM 199 CA ASP A 15 5.923 5.777 10.475 1.00 25.44 C ATOM 200 C ASP A 15 7.116 4.826 10.520 1.00 74.25 C ATOM 201 O ASP A 15 8.083 5.059 11.246 1.00 73.10 O ATOM 202 CB ASP A 15 5.094 5.634 11.752 1.00 32.43 C ATOM 203 CG ASP A 15 4.683 6.974 12.329 1.00 53.12 C ATOM 204 OD1 ASP A 15 5.529 7.892 12.360 1.00 63.13 O ATOM 205 OD2 ASP A 15 3.514 7.106 12.748 1.00 21.23 O ATOM 0 H ASP A 15 4.687 4.585 9.272 1.00 24.44 H new ATOM 0 HA ASP A 15 6.298 6.798 10.406 1.00 25.44 H new ATOM 0 HB2 ASP A 15 4.202 5.045 11.539 1.00 32.43 H new ATOM 0 HB3 ASP A 15 5.670 5.083 12.496 1.00 32.43 H new ATOM 210 N LEU A 16 7.040 3.754 9.739 1.00 33.51 N ATOM 211 CA LEU A 16 8.112 2.766 9.689 1.00 22.13 C ATOM 212 C LEU A 16 8.252 2.046 11.027 1.00 41.02 C ATOM 213 O LEU A 16 9.342 1.613 11.400 1.00 64.34 O ATOM 214 CB LEU A 16 9.435 3.439 9.319 1.00 60.23 C ATOM 215 CG LEU A 16 10.227 2.784 8.186 1.00 54.52 C ATOM 216 CD1 LEU A 16 10.600 1.356 8.551 1.00 5.44 C ATOM 217 CD2 LEU A 16 9.428 2.814 6.891 1.00 72.21 C ATOM 0 H LEU A 16 6.247 3.547 9.132 1.00 33.51 H new ATOM 0 HA LEU A 16 7.859 2.030 8.926 1.00 22.13 H new ATOM 0 HB2 LEU A 16 9.229 4.473 9.041 1.00 60.23 H new ATOM 0 HB3 LEU A 16 10.066 3.468 10.207 1.00 60.23 H new ATOM 0 HG LEU A 16 11.146 3.350 8.036 1.00 54.52 H new ATOM 0 HD11 LEU A 16 11.163 0.907 7.733 1.00 5.44 H new ATOM 0 HD12 LEU A 16 11.211 1.359 9.453 1.00 5.44 H new ATOM 0 HD13 LEU A 16 9.694 0.777 8.729 1.00 5.44 H new ATOM 0 HD21 LEU A 16 10.006 2.344 6.096 1.00 72.21 H new ATOM 0 HD22 LEU A 16 8.492 2.272 7.028 1.00 72.21 H new ATOM 0 HD23 LEU A 16 9.212 3.848 6.620 1.00 72.21 H new ATOM 229 N VAL A 17 7.140 1.920 11.744 1.00 2.14 N ATOM 230 CA VAL A 17 7.138 1.250 13.039 1.00 34.50 C ATOM 231 C VAL A 17 6.291 -0.018 13.000 1.00 41.31 C ATOM 232 O VAL A 17 5.072 0.015 13.167 1.00 12.04 O ATOM 233 CB VAL A 17 6.606 2.175 14.149 1.00 12.04 C ATOM 234 CG1 VAL A 17 6.600 1.454 15.489 1.00 43.03 C ATOM 235 CG2 VAL A 17 7.435 3.448 14.224 1.00 54.45 C ATOM 0 H VAL A 17 6.229 2.273 11.450 1.00 2.14 H new ATOM 0 HA VAL A 17 8.172 0.987 13.261 1.00 34.50 H new ATOM 0 HB VAL A 17 5.579 2.450 13.907 1.00 12.04 H new ATOM 0 HG11 VAL A 17 6.221 2.124 16.261 1.00 43.03 H new ATOM 0 HG12 VAL A 17 5.960 0.574 15.426 1.00 43.03 H new ATOM 0 HG13 VAL A 17 7.615 1.147 15.742 1.00 43.03 H new ATOM 0 HG21 VAL A 17 7.045 4.090 15.014 1.00 54.45 H new ATOM 0 HG22 VAL A 17 8.472 3.194 14.442 1.00 54.45 H new ATOM 0 HG23 VAL A 17 7.382 3.973 13.270 1.00 54.45 H new ATOM 245 N PRO A 18 6.951 -1.163 12.774 1.00 70.41 N ATOM 246 CA PRO A 18 6.279 -2.464 12.709 1.00 72.44 C ATOM 247 C PRO A 18 5.760 -2.918 14.069 1.00 55.43 C ATOM 248 O PRO A 18 6.538 -3.173 14.988 1.00 21.30 O ATOM 249 CB PRO A 18 7.379 -3.408 12.215 1.00 52.52 C ATOM 250 CG PRO A 18 8.652 -2.758 12.636 1.00 33.43 C ATOM 251 CD PRO A 18 8.404 -1.277 12.565 1.00 3.24 C ATOM 0 HA PRO A 18 5.400 -2.436 12.064 1.00 72.44 H new ATOM 0 HB2 PRO A 18 7.277 -4.400 12.655 1.00 52.52 H new ATOM 0 HB3 PRO A 18 7.337 -3.533 11.133 1.00 52.52 H new ATOM 0 HG2 PRO A 18 8.928 -3.059 13.646 1.00 33.43 H new ATOM 0 HG3 PRO A 18 9.473 -3.048 11.981 1.00 33.43 H new ATOM 0 HD2 PRO A 18 8.963 -0.739 13.330 1.00 3.24 H new ATOM 0 HD3 PRO A 18 8.705 -0.865 11.602 1.00 3.24 H new ATOM 259 N HIS A 19 4.439 -3.016 14.190 1.00 5.34 N ATOM 260 CA HIS A 19 3.816 -3.440 15.439 1.00 2.42 C ATOM 261 C HIS A 19 2.848 -4.594 15.199 1.00 50.13 C ATOM 262 O HIS A 19 2.563 -4.951 14.055 1.00 20.12 O ATOM 263 CB HIS A 19 3.080 -2.268 16.090 1.00 70.13 C ATOM 264 CG HIS A 19 3.876 -1.577 17.154 1.00 34.41 C ATOM 265 ND1 HIS A 19 4.591 -2.255 18.119 1.00 75.53 N ATOM 266 CD2 HIS A 19 4.068 -0.261 17.401 1.00 1.44 C ATOM 267 CE1 HIS A 19 5.187 -1.386 18.914 1.00 11.34 C ATOM 268 NE2 HIS A 19 4.886 -0.168 18.500 1.00 23.04 N ATOM 0 H HIS A 19 3.781 -2.808 13.439 1.00 5.34 H new ATOM 0 HA HIS A 19 4.603 -3.783 16.111 1.00 2.42 H new ATOM 0 HB2 HIS A 19 2.813 -1.544 15.320 1.00 70.13 H new ATOM 0 HB3 HIS A 19 2.148 -2.631 16.523 1.00 70.13 H new ATOM 0 HD2 HIS A 19 3.655 0.563 16.839 1.00 1.44 H new ATOM 0 HE1 HIS A 19 5.814 -1.629 19.759 1.00 11.34 H new ATOM 0 HE2 HIS A 19 5.209 0.700 18.927 1.00 23.04 H new ATOM 276 N CYS A 20 2.346 -5.174 16.283 1.00 33.35 N ATOM 277 CA CYS A 20 1.411 -6.289 16.192 1.00 55.15 C ATOM 278 C CYS A 20 -0.025 -5.813 16.398 1.00 63.31 C ATOM 279 O CYS A 20 -0.313 -5.059 17.327 1.00 4.41 O ATOM 280 CB CYS A 20 1.758 -7.360 17.227 1.00 62.31 C ATOM 281 SG CYS A 20 3.469 -7.975 17.115 1.00 64.12 S ATOM 0 H CYS A 20 2.571 -4.890 17.236 1.00 33.35 H new ATOM 0 HA CYS A 20 1.494 -6.719 15.194 1.00 55.15 H new ATOM 0 HB2 CYS A 20 1.594 -6.953 18.225 1.00 62.31 H new ATOM 0 HB3 CYS A 20 1.073 -8.200 17.109 1.00 62.31 H new ATOM 286 N PHE A 21 -0.921 -6.260 15.525 1.00 35.31 N ATOM 287 CA PHE A 21 -2.327 -5.880 15.610 1.00 22.44 C ATOM 288 C PHE A 21 -3.231 -7.091 15.398 1.00 53.24 C ATOM 289 O PHE A 21 -2.804 -8.113 14.858 1.00 1.55 O ATOM 290 CB PHE A 21 -2.649 -4.801 14.575 1.00 1.54 C ATOM 291 CG PHE A 21 -1.598 -3.731 14.478 1.00 74.53 C ATOM 292 CD1 PHE A 21 -1.335 -2.900 15.554 1.00 12.21 C ATOM 293 CD2 PHE A 21 -0.875 -3.558 13.309 1.00 5.10 C ATOM 294 CE1 PHE A 21 -0.369 -1.915 15.468 1.00 61.33 C ATOM 295 CE2 PHE A 21 0.093 -2.575 13.217 1.00 62.51 C ATOM 296 CZ PHE A 21 0.345 -1.752 14.297 1.00 24.30 C ATOM 0 H PHE A 21 -0.699 -6.886 14.751 1.00 35.31 H new ATOM 0 HA PHE A 21 -2.511 -5.482 16.608 1.00 22.44 H new ATOM 0 HB2 PHE A 21 -2.770 -5.270 13.599 1.00 1.54 H new ATOM 0 HB3 PHE A 21 -3.604 -4.340 14.828 1.00 1.54 H new ATOM 0 HD1 PHE A 21 -1.891 -3.023 16.471 1.00 12.21 H new ATOM 0 HD2 PHE A 21 -1.069 -4.198 12.461 1.00 5.10 H new ATOM 0 HE1 PHE A 21 -0.173 -1.274 16.315 1.00 61.33 H new ATOM 0 HE2 PHE A 21 0.652 -2.451 12.301 1.00 62.51 H new ATOM 0 HZ PHE A 21 1.099 -0.982 14.226 1.00 24.30 H new ATOM 306 N LEU A 22 -4.483 -6.969 15.825 1.00 11.41 N ATOM 307 CA LEU A 22 -5.449 -8.052 15.683 1.00 75.14 C ATOM 308 C LEU A 22 -6.331 -7.837 14.457 1.00 71.55 C ATOM 309 O LEU A 22 -6.892 -6.759 14.264 1.00 65.41 O ATOM 310 CB LEU A 22 -6.318 -8.156 16.938 1.00 41.35 C ATOM 311 CG LEU A 22 -6.246 -9.482 17.696 1.00 54.24 C ATOM 312 CD1 LEU A 22 -6.074 -9.236 19.186 1.00 1.24 C ATOM 313 CD2 LEU A 22 -7.492 -10.315 17.431 1.00 11.13 C ATOM 0 H LEU A 22 -4.853 -6.130 16.273 1.00 11.41 H new ATOM 0 HA LEU A 22 -4.897 -8.983 15.553 1.00 75.14 H new ATOM 0 HB2 LEU A 22 -6.034 -7.355 17.620 1.00 41.35 H new ATOM 0 HB3 LEU A 22 -7.355 -7.979 16.653 1.00 41.35 H new ATOM 0 HG LEU A 22 -5.379 -10.037 17.338 1.00 54.24 H new ATOM 0 HD11 LEU A 22 -6.025 -10.191 19.709 1.00 1.24 H new ATOM 0 HD12 LEU A 22 -5.153 -8.680 19.359 1.00 1.24 H new ATOM 0 HD13 LEU A 22 -6.921 -8.661 19.560 1.00 1.24 H new ATOM 0 HD21 LEU A 22 -7.424 -11.255 17.978 1.00 11.13 H new ATOM 0 HD22 LEU A 22 -8.374 -9.766 17.761 1.00 11.13 H new ATOM 0 HD23 LEU A 22 -7.572 -10.521 16.364 1.00 11.13 H new ATOM 325 N ASN A 23 -6.451 -8.873 13.631 1.00 4.44 N ATOM 326 CA ASN A 23 -7.266 -8.798 12.424 1.00 1.25 C ATOM 327 C ASN A 23 -8.448 -9.759 12.506 1.00 63.31 C ATOM 328 O ASN A 23 -8.285 -10.974 12.627 1.00 43.32 O ATOM 329 CB ASN A 23 -6.419 -9.117 11.191 1.00 5.31 C ATOM 330 CG ASN A 23 -7.153 -8.830 9.895 1.00 22.34 C ATOM 331 OD1 ASN A 23 -8.374 -8.673 9.883 1.00 43.43 O ATOM 332 ND2 ASN A 23 -6.410 -8.762 8.797 1.00 24.21 N ATOM 0 H ASN A 23 -5.994 -9.773 13.776 1.00 4.44 H new ATOM 0 HA ASN A 23 -7.652 -7.782 12.338 1.00 1.25 H new ATOM 0 HB2 ASN A 23 -5.501 -8.531 11.223 1.00 5.31 H new ATOM 0 HB3 ASN A 23 -6.128 -10.167 11.215 1.00 5.31 H new ATOM 0 HD21 ASN A 23 -6.848 -8.573 7.896 1.00 24.21 H new ATOM 0 HD22 ASN A 23 -5.401 -8.899 8.855 1.00 24.21 H new ATOM 339 N PRO A 24 -9.667 -9.205 12.437 1.00 32.15 N ATOM 340 CA PRO A 24 -10.900 -9.995 12.500 1.00 34.11 C ATOM 341 C PRO A 24 -11.109 -10.844 11.251 1.00 61.31 C ATOM 342 O PRO A 24 -11.883 -11.801 11.262 1.00 2.14 O ATOM 343 CB PRO A 24 -11.997 -8.933 12.614 1.00 43.12 C ATOM 344 CG PRO A 24 -11.408 -7.713 11.992 1.00 35.43 C ATOM 345 CD PRO A 24 -9.936 -7.765 12.293 1.00 10.51 C ATOM 0 HA PRO A 24 -10.887 -10.705 13.327 1.00 34.11 H new ATOM 0 HB2 PRO A 24 -12.904 -9.243 12.095 1.00 43.12 H new ATOM 0 HB3 PRO A 24 -12.269 -8.755 13.654 1.00 43.12 H new ATOM 0 HG2 PRO A 24 -11.586 -7.698 10.917 1.00 35.43 H new ATOM 0 HG3 PRO A 24 -11.859 -6.809 12.402 1.00 35.43 H new ATOM 0 HD2 PRO A 24 -9.346 -7.325 11.489 1.00 10.51 H new ATOM 0 HD3 PRO A 24 -9.693 -7.218 13.204 1.00 10.51 H new ATOM 353 N GLU A 25 -10.413 -10.488 10.176 1.00 52.04 N ATOM 354 CA GLU A 25 -10.524 -11.219 8.918 1.00 3.55 C ATOM 355 C GLU A 25 -9.623 -12.451 8.924 1.00 13.42 C ATOM 356 O GLU A 25 -9.873 -13.420 8.208 1.00 74.21 O ATOM 357 CB GLU A 25 -10.158 -10.311 7.742 1.00 63.41 C ATOM 358 CG GLU A 25 -10.608 -10.850 6.395 1.00 72.44 C ATOM 359 CD GLU A 25 -12.057 -10.521 6.089 1.00 5.12 C ATOM 360 OE1 GLU A 25 -12.633 -9.669 6.798 1.00 22.42 O ATOM 361 OE2 GLU A 25 -12.614 -11.114 5.142 1.00 24.22 O ATOM 0 H GLU A 25 -9.767 -9.699 10.150 1.00 52.04 H new ATOM 0 HA GLU A 25 -11.558 -11.547 8.807 1.00 3.55 H new ATOM 0 HB2 GLU A 25 -10.605 -9.329 7.899 1.00 63.41 H new ATOM 0 HB3 GLU A 25 -9.077 -10.170 7.725 1.00 63.41 H new ATOM 0 HG2 GLU A 25 -9.972 -10.437 5.612 1.00 72.44 H new ATOM 0 HG3 GLU A 25 -10.473 -11.932 6.377 1.00 72.44 H new ATOM 368 N LYS A 26 -8.574 -12.405 9.738 1.00 65.05 N ATOM 369 CA LYS A 26 -7.635 -13.516 9.839 1.00 62.11 C ATOM 370 C LYS A 26 -7.196 -13.728 11.284 1.00 12.34 C ATOM 371 O LYS A 26 -7.635 -14.668 11.945 1.00 62.41 O ATOM 372 CB LYS A 26 -6.411 -13.259 8.956 1.00 34.20 C ATOM 373 CG LYS A 26 -6.162 -11.787 8.676 1.00 61.43 C ATOM 374 CD LYS A 26 -4.697 -11.518 8.374 1.00 13.30 C ATOM 375 CE LYS A 26 -4.438 -11.461 6.876 1.00 11.54 C ATOM 376 NZ LYS A 26 -2.982 -11.453 6.565 1.00 22.14 N ATOM 0 H LYS A 26 -8.353 -11.610 10.338 1.00 65.05 H new ATOM 0 HA LYS A 26 -8.141 -14.418 9.495 1.00 62.11 H new ATOM 0 HB2 LYS A 26 -5.530 -13.683 9.438 1.00 34.20 H new ATOM 0 HB3 LYS A 26 -6.540 -13.784 8.009 1.00 34.20 H new ATOM 0 HG2 LYS A 26 -6.773 -11.468 7.832 1.00 61.43 H new ATOM 0 HG3 LYS A 26 -6.472 -11.194 9.537 1.00 61.43 H new ATOM 0 HD2 LYS A 26 -4.397 -10.576 8.832 1.00 13.30 H new ATOM 0 HD3 LYS A 26 -4.083 -12.300 8.821 1.00 13.30 H new ATOM 0 HE2 LYS A 26 -4.908 -12.318 6.393 1.00 11.54 H new ATOM 0 HE3 LYS A 26 -4.903 -10.567 6.461 1.00 11.54 H new ATOM 0 HZ1 LYS A 26 -2.847 -11.414 5.535 1.00 22.14 H new ATOM 0 HZ2 LYS A 26 -2.538 -10.622 7.004 1.00 22.14 H new ATOM 0 HZ3 LYS A 26 -2.542 -12.318 6.939 1.00 22.14 H new ATOM 390 N GLY A 27 -6.329 -12.845 11.770 1.00 24.04 N ATOM 391 CA GLY A 27 -5.847 -12.953 13.135 1.00 3.50 C ATOM 392 C GLY A 27 -4.667 -12.041 13.407 1.00 42.42 C ATOM 393 O GLY A 27 -4.552 -10.969 12.811 1.00 60.11 O ATOM 0 H GLY A 27 -5.952 -12.057 11.243 1.00 24.04 H new ATOM 0 HA2 GLY A 27 -6.656 -12.710 13.823 1.00 3.50 H new ATOM 0 HA3 GLY A 27 -5.558 -13.985 13.335 1.00 3.50 H new ATOM 397 N ILE A 28 -3.789 -12.465 14.310 1.00 40.34 N ATOM 398 CA ILE A 28 -2.613 -11.678 14.659 1.00 42.10 C ATOM 399 C ILE A 28 -1.740 -11.420 13.435 1.00 14.01 C ATOM 400 O ILE A 28 -1.409 -12.342 12.690 1.00 74.23 O ATOM 401 CB ILE A 28 -1.768 -12.378 15.739 1.00 23.15 C ATOM 402 CG1 ILE A 28 -0.447 -11.633 15.947 1.00 34.44 C ATOM 403 CG2 ILE A 28 -1.510 -13.827 15.354 1.00 62.03 C ATOM 404 CD1 ILE A 28 0.700 -12.200 15.141 1.00 73.43 C ATOM 0 H ILE A 28 -3.870 -13.349 14.813 1.00 40.34 H new ATOM 0 HA ILE A 28 -2.975 -10.727 15.051 1.00 42.10 H new ATOM 0 HB ILE A 28 -2.322 -12.365 16.677 1.00 23.15 H new ATOM 0 HG12 ILE A 28 -0.584 -10.585 15.681 1.00 34.44 H new ATOM 0 HG13 ILE A 28 -0.186 -11.661 17.005 1.00 34.44 H new ATOM 0 HG21 ILE A 28 -0.911 -14.308 16.128 1.00 62.03 H new ATOM 0 HG22 ILE A 28 -2.460 -14.351 15.252 1.00 62.03 H new ATOM 0 HG23 ILE A 28 -0.973 -13.862 14.406 1.00 62.03 H new ATOM 0 HD11 ILE A 28 1.603 -11.623 15.338 1.00 73.43 H new ATOM 0 HD12 ILE A 28 0.865 -13.240 15.424 1.00 73.43 H new ATOM 0 HD13 ILE A 28 0.460 -12.147 14.079 1.00 73.43 H new ATOM 416 N VAL A 29 -1.369 -10.159 13.235 1.00 73.43 N ATOM 417 CA VAL A 29 -0.532 -9.780 12.103 1.00 53.41 C ATOM 418 C VAL A 29 0.320 -8.560 12.435 1.00 41.05 C ATOM 419 O VAL A 29 -0.177 -7.568 12.969 1.00 63.41 O ATOM 420 CB VAL A 29 -1.381 -9.475 10.854 1.00 13.34 C ATOM 421 CG1 VAL A 29 -0.498 -8.997 9.712 1.00 73.24 C ATOM 422 CG2 VAL A 29 -2.183 -10.701 10.443 1.00 1.54 C ATOM 0 H VAL A 29 -1.635 -9.383 13.842 1.00 73.43 H new ATOM 0 HA VAL A 29 0.119 -10.628 11.892 1.00 53.41 H new ATOM 0 HB VAL A 29 -2.082 -8.676 11.098 1.00 13.34 H new ATOM 0 HG11 VAL A 29 -1.115 -8.787 8.838 1.00 73.24 H new ATOM 0 HG12 VAL A 29 0.027 -8.090 10.013 1.00 73.24 H new ATOM 0 HG13 VAL A 29 0.228 -9.771 9.465 1.00 73.24 H new ATOM 0 HG21 VAL A 29 -2.777 -10.468 9.559 1.00 1.54 H new ATOM 0 HG22 VAL A 29 -1.502 -11.522 10.217 1.00 1.54 H new ATOM 0 HG23 VAL A 29 -2.845 -10.993 11.258 1.00 1.54 H new ATOM 432 N VAL A 30 1.608 -8.640 12.114 1.00 54.34 N ATOM 433 CA VAL A 30 2.530 -7.542 12.376 1.00 43.42 C ATOM 434 C VAL A 30 2.886 -6.804 11.090 1.00 41.21 C ATOM 435 O VAL A 30 3.260 -7.419 10.091 1.00 23.25 O ATOM 436 CB VAL A 30 3.825 -8.043 13.042 1.00 62.41 C ATOM 437 CG1 VAL A 30 4.545 -9.029 12.135 1.00 62.35 C ATOM 438 CG2 VAL A 30 4.730 -6.873 13.396 1.00 41.14 C ATOM 0 H VAL A 30 2.036 -9.454 11.672 1.00 54.34 H new ATOM 0 HA VAL A 30 2.022 -6.858 13.056 1.00 43.42 H new ATOM 0 HB VAL A 30 3.561 -8.560 13.965 1.00 62.41 H new ATOM 0 HG11 VAL A 30 5.458 -9.372 12.622 1.00 62.35 H new ATOM 0 HG12 VAL A 30 3.896 -9.882 11.938 1.00 62.35 H new ATOM 0 HG13 VAL A 30 4.798 -8.540 11.194 1.00 62.35 H new ATOM 0 HG21 VAL A 30 5.640 -7.246 13.866 1.00 41.14 H new ATOM 0 HG22 VAL A 30 4.988 -6.325 12.490 1.00 41.14 H new ATOM 0 HG23 VAL A 30 4.212 -6.208 14.087 1.00 41.14 H new ATOM 448 N VAL A 31 2.767 -5.480 11.121 1.00 24.23 N ATOM 449 CA VAL A 31 3.078 -4.657 9.959 1.00 61.03 C ATOM 450 C VAL A 31 3.569 -3.276 10.379 1.00 64.25 C ATOM 451 O VAL A 31 3.266 -2.804 11.475 1.00 63.31 O ATOM 452 CB VAL A 31 1.852 -4.496 9.041 1.00 73.41 C ATOM 453 CG1 VAL A 31 1.623 -5.762 8.229 1.00 73.01 C ATOM 454 CG2 VAL A 31 0.617 -4.147 9.858 1.00 2.22 C ATOM 0 H VAL A 31 2.457 -4.955 11.939 1.00 24.23 H new ATOM 0 HA VAL A 31 3.869 -5.169 9.411 1.00 61.03 H new ATOM 0 HB VAL A 31 2.044 -3.677 8.347 1.00 73.41 H new ATOM 0 HG11 VAL A 31 0.753 -5.630 7.586 1.00 73.01 H new ATOM 0 HG12 VAL A 31 2.500 -5.964 7.615 1.00 73.01 H new ATOM 0 HG13 VAL A 31 1.452 -6.601 8.904 1.00 73.01 H new ATOM 0 HG21 VAL A 31 -0.240 -4.037 9.193 1.00 2.22 H new ATOM 0 HG22 VAL A 31 0.419 -4.943 10.576 1.00 2.22 H new ATOM 0 HG23 VAL A 31 0.786 -3.211 10.391 1.00 2.22 H new ATOM 464 N HIS A 32 4.330 -2.632 9.499 1.00 54.12 N ATOM 465 CA HIS A 32 4.863 -1.303 9.778 1.00 73.14 C ATOM 466 C HIS A 32 4.139 -0.243 8.952 1.00 22.33 C ATOM 467 O HIS A 32 3.662 -0.518 7.852 1.00 3.20 O ATOM 468 CB HIS A 32 6.362 -1.260 9.483 1.00 63.04 C ATOM 469 CG HIS A 32 6.734 -1.892 8.177 1.00 63.42 C ATOM 470 ND1 HIS A 32 7.391 -3.102 8.086 1.00 13.33 N ATOM 471 CD2 HIS A 32 6.537 -1.477 6.904 1.00 74.12 C ATOM 472 CE1 HIS A 32 7.582 -3.402 6.814 1.00 3.01 C ATOM 473 NE2 HIS A 32 7.073 -2.432 6.076 1.00 72.41 N ATOM 0 H HIS A 32 4.591 -3.009 8.588 1.00 54.12 H new ATOM 0 HA HIS A 32 4.702 -1.088 10.834 1.00 73.14 H new ATOM 0 HB2 HIS A 32 6.694 -0.222 9.482 1.00 63.04 H new ATOM 0 HB3 HIS A 32 6.897 -1.765 10.287 1.00 63.04 H new ATOM 0 HD2 HIS A 32 6.049 -0.564 6.597 1.00 74.12 H new ATOM 0 HE1 HIS A 32 8.071 -4.290 6.441 1.00 3.01 H new ATOM 0 HE2 HIS A 32 7.077 -2.398 5.057 1.00 72.41 H new ATOM 481 N GLY A 33 4.061 0.969 9.492 1.00 11.25 N ATOM 482 CA GLY A 33 3.393 2.051 8.793 1.00 43.22 C ATOM 483 C GLY A 33 2.184 2.570 9.546 1.00 5.01 C ATOM 484 O GLY A 33 1.352 1.792 10.010 1.00 25.32 O ATOM 0 H GLY A 33 4.449 1.221 10.401 1.00 11.25 H new ATOM 0 HA2 GLY A 33 4.098 2.868 8.637 1.00 43.22 H new ATOM 0 HA3 GLY A 33 3.082 1.705 7.807 1.00 43.22 H new ATOM 488 N GLY A 34 2.088 3.890 9.670 1.00 54.44 N ATOM 489 CA GLY A 34 0.970 4.490 10.374 1.00 35.55 C ATOM 490 C GLY A 34 -0.369 3.982 9.876 1.00 30.24 C ATOM 491 O GLY A 34 -1.347 3.952 10.624 1.00 73.53 O ATOM 0 H GLY A 34 2.765 4.555 9.295 1.00 54.44 H new ATOM 0 HA2 GLY A 34 1.061 4.280 11.440 1.00 35.55 H new ATOM 0 HA3 GLY A 34 1.010 5.573 10.258 1.00 35.55 H new ATOM 495 N CYS A 35 -0.415 3.583 8.610 1.00 44.04 N ATOM 496 CA CYS A 35 -1.643 3.076 8.011 1.00 53.13 C ATOM 497 C CYS A 35 -2.197 1.903 8.815 1.00 41.31 C ATOM 498 O CYS A 35 -3.386 1.859 9.129 1.00 61.23 O ATOM 499 CB CYS A 35 -1.390 2.643 6.565 1.00 10.23 C ATOM 500 SG CYS A 35 -2.344 3.582 5.330 1.00 51.32 S ATOM 0 H CYS A 35 0.385 3.601 7.978 1.00 44.04 H new ATOM 0 HA CYS A 35 -2.380 3.879 8.019 1.00 53.13 H new ATOM 0 HB2 CYS A 35 -0.328 2.750 6.346 1.00 10.23 H new ATOM 0 HB3 CYS A 35 -1.631 1.585 6.466 1.00 10.23 H new ATOM 505 N ALA A 36 -1.325 0.956 9.145 1.00 34.22 N ATOM 506 CA ALA A 36 -1.726 -0.216 9.914 1.00 3.24 C ATOM 507 C ALA A 36 -2.241 0.183 11.293 1.00 24.44 C ATOM 508 O ALA A 36 -3.108 -0.484 11.860 1.00 25.22 O ATOM 509 CB ALA A 36 -0.561 -1.186 10.044 1.00 45.41 C ATOM 0 H ALA A 36 -0.337 0.977 8.892 1.00 34.22 H new ATOM 0 HA ALA A 36 -2.538 -0.710 9.380 1.00 3.24 H new ATOM 0 HB1 ALA A 36 -0.875 -2.056 10.620 1.00 45.41 H new ATOM 0 HB2 ALA A 36 -0.240 -1.504 9.052 1.00 45.41 H new ATOM 0 HB3 ALA A 36 0.268 -0.693 10.553 1.00 45.41 H new ATOM 515 N LEU A 37 -1.702 1.272 11.829 1.00 43.32 N ATOM 516 CA LEU A 37 -2.106 1.759 13.143 1.00 54.50 C ATOM 517 C LEU A 37 -3.440 2.496 13.064 1.00 71.42 C ATOM 518 O LEU A 37 -4.305 2.328 13.924 1.00 41.14 O ATOM 519 CB LEU A 37 -1.033 2.685 13.718 1.00 12.42 C ATOM 520 CG LEU A 37 -1.138 2.987 15.214 1.00 70.34 C ATOM 521 CD1 LEU A 37 -1.135 1.697 16.019 1.00 23.05 C ATOM 522 CD2 LEU A 37 -0.001 3.897 15.655 1.00 31.43 C ATOM 0 H LEU A 37 -0.984 1.835 11.374 1.00 43.32 H new ATOM 0 HA LEU A 37 -2.225 0.898 13.801 1.00 54.50 H new ATOM 0 HB2 LEU A 37 -0.057 2.241 13.525 1.00 12.42 H new ATOM 0 HB3 LEU A 37 -1.067 3.629 13.174 1.00 12.42 H new ATOM 0 HG LEU A 37 -2.081 3.503 15.397 1.00 70.34 H new ATOM 0 HD11 LEU A 37 -1.210 1.931 17.081 1.00 23.05 H new ATOM 0 HD12 LEU A 37 -1.984 1.081 15.722 1.00 23.05 H new ATOM 0 HD13 LEU A 37 -0.209 1.154 15.832 1.00 23.05 H new ATOM 0 HD21 LEU A 37 -0.091 4.101 16.722 1.00 31.43 H new ATOM 0 HD22 LEU A 37 0.953 3.408 15.459 1.00 31.43 H new ATOM 0 HD23 LEU A 37 -0.049 4.834 15.101 1.00 31.43 H new ATOM 534 N SER A 38 -3.600 3.309 12.025 1.00 12.52 N ATOM 535 CA SER A 38 -4.828 4.073 11.834 1.00 30.52 C ATOM 536 C SER A 38 -5.998 3.147 11.515 1.00 54.42 C ATOM 537 O SER A 38 -7.112 3.344 12.002 1.00 22.13 O ATOM 538 CB SER A 38 -4.649 5.094 10.709 1.00 0.04 C ATOM 539 OG SER A 38 -5.428 6.254 10.945 1.00 74.21 O ATOM 0 H SER A 38 -2.895 3.456 11.303 1.00 12.52 H new ATOM 0 HA SER A 38 -5.047 4.601 12.762 1.00 30.52 H new ATOM 0 HB2 SER A 38 -3.597 5.369 10.627 1.00 0.04 H new ATOM 0 HB3 SER A 38 -4.937 4.646 9.758 1.00 0.04 H new ATOM 0 HG SER A 38 -5.295 6.892 10.213 1.00 74.21 H new ATOM 545 N LYS A 39 -5.738 2.137 10.692 1.00 53.21 N ATOM 546 CA LYS A 39 -6.768 1.179 10.306 1.00 4.14 C ATOM 547 C LYS A 39 -7.088 0.232 11.458 1.00 23.41 C ATOM 548 O LYS A 39 -8.252 -0.067 11.724 1.00 53.13 O ATOM 549 CB LYS A 39 -6.315 0.378 9.083 1.00 34.15 C ATOM 550 CG LYS A 39 -6.250 1.200 7.808 1.00 2.00 C ATOM 551 CD LYS A 39 -5.092 0.766 6.924 1.00 15.40 C ATOM 552 CE LYS A 39 -5.559 -0.155 5.807 1.00 0.31 C ATOM 553 NZ LYS A 39 -4.611 -1.281 5.585 1.00 62.40 N ATOM 0 H LYS A 39 -4.822 1.960 10.279 1.00 53.21 H new ATOM 0 HA LYS A 39 -7.671 1.735 10.054 1.00 4.14 H new ATOM 0 HB2 LYS A 39 -5.331 -0.047 9.282 1.00 34.15 H new ATOM 0 HB3 LYS A 39 -6.999 -0.457 8.932 1.00 34.15 H new ATOM 0 HG2 LYS A 39 -7.186 1.097 7.259 1.00 2.00 H new ATOM 0 HG3 LYS A 39 -6.142 2.255 8.059 1.00 2.00 H new ATOM 0 HD2 LYS A 39 -4.611 1.645 6.495 1.00 15.40 H new ATOM 0 HD3 LYS A 39 -4.343 0.255 7.529 1.00 15.40 H new ATOM 0 HE2 LYS A 39 -6.544 -0.552 6.052 1.00 0.31 H new ATOM 0 HE3 LYS A 39 -5.666 0.417 4.885 1.00 0.31 H new ATOM 0 HZ1 LYS A 39 -4.964 -1.886 4.816 1.00 62.40 H new ATOM 0 HZ2 LYS A 39 -3.677 -0.903 5.327 1.00 62.40 H new ATOM 0 HZ3 LYS A 39 -4.528 -1.842 6.457 1.00 62.40 H new ATOM 567 N TYR A 40 -6.048 -0.237 12.139 1.00 1.32 N ATOM 568 CA TYR A 40 -6.219 -1.151 13.262 1.00 22.00 C ATOM 569 C TYR A 40 -7.208 -0.588 14.278 1.00 51.24 C ATOM 570 O TYR A 40 -8.045 -1.313 14.816 1.00 60.02 O ATOM 571 CB TYR A 40 -4.873 -1.418 13.938 1.00 32.54 C ATOM 572 CG TYR A 40 -4.991 -2.166 15.247 1.00 14.25 C ATOM 573 CD1 TYR A 40 -5.869 -3.235 15.383 1.00 5.33 C ATOM 574 CD2 TYR A 40 -4.225 -1.803 16.348 1.00 21.44 C ATOM 575 CE1 TYR A 40 -5.980 -3.920 16.578 1.00 52.43 C ATOM 576 CE2 TYR A 40 -4.329 -2.484 17.546 1.00 1.33 C ATOM 577 CZ TYR A 40 -5.208 -3.541 17.656 1.00 13.41 C ATOM 578 OH TYR A 40 -5.316 -4.221 18.847 1.00 24.32 O ATOM 0 H TYR A 40 -5.078 0.001 11.933 1.00 1.32 H new ATOM 0 HA TYR A 40 -6.618 -2.089 12.876 1.00 22.00 H new ATOM 0 HB2 TYR A 40 -4.241 -1.990 13.258 1.00 32.54 H new ATOM 0 HB3 TYR A 40 -4.370 -0.467 14.116 1.00 32.54 H new ATOM 0 HD1 TYR A 40 -6.475 -3.535 14.541 1.00 5.33 H new ATOM 0 HD2 TYR A 40 -3.537 -0.975 16.266 1.00 21.44 H new ATOM 0 HE1 TYR A 40 -6.668 -4.748 16.667 1.00 52.43 H new ATOM 0 HE2 TYR A 40 -3.725 -2.190 18.392 1.00 1.33 H new ATOM 0 HH TYR A 40 -4.678 -4.965 18.858 1.00 24.32 H new ATOM 588 N LYS A 41 -7.106 0.712 14.535 1.00 73.22 N ATOM 589 CA LYS A 41 -7.992 1.376 15.484 1.00 41.23 C ATOM 590 C LYS A 41 -9.396 1.525 14.906 1.00 45.14 C ATOM 591 O LYS A 41 -10.376 1.619 15.645 1.00 62.11 O ATOM 592 CB LYS A 41 -7.434 2.751 15.857 1.00 41.52 C ATOM 593 CG LYS A 41 -7.883 3.240 17.223 1.00 71.00 C ATOM 594 CD LYS A 41 -7.117 4.480 17.651 1.00 1.33 C ATOM 595 CE LYS A 41 -7.550 4.955 19.030 1.00 32.51 C ATOM 596 NZ LYS A 41 -7.096 6.345 19.306 1.00 3.53 N ATOM 0 H LYS A 41 -6.418 1.327 14.099 1.00 73.22 H new ATOM 0 HA LYS A 41 -8.051 0.759 16.381 1.00 41.23 H new ATOM 0 HB2 LYS A 41 -6.345 2.710 15.835 1.00 41.52 H new ATOM 0 HB3 LYS A 41 -7.741 3.475 15.102 1.00 41.52 H new ATOM 0 HG2 LYS A 41 -8.950 3.461 17.199 1.00 71.00 H new ATOM 0 HG3 LYS A 41 -7.738 2.449 17.959 1.00 71.00 H new ATOM 0 HD2 LYS A 41 -6.049 4.264 17.658 1.00 1.33 H new ATOM 0 HD3 LYS A 41 -7.277 5.276 16.924 1.00 1.33 H new ATOM 0 HE2 LYS A 41 -8.636 4.906 19.106 1.00 32.51 H new ATOM 0 HE3 LYS A 41 -7.147 4.284 19.788 1.00 32.51 H new ATOM 0 HZ1 LYS A 41 -7.411 6.631 20.255 1.00 3.53 H new ATOM 0 HZ2 LYS A 41 -6.058 6.387 19.258 1.00 3.53 H new ATOM 0 HZ3 LYS A 41 -7.501 6.990 18.598 1.00 3.53 H new ATOM 610 N CYS A 42 -9.485 1.545 13.580 1.00 75.20 N ATOM 611 CA CYS A 42 -10.769 1.681 12.902 1.00 1.11 C ATOM 612 C CYS A 42 -11.513 0.349 12.873 1.00 42.01 C ATOM 613 O CYS A 42 -12.679 0.270 13.257 1.00 12.34 O ATOM 614 CB CYS A 42 -10.564 2.195 11.476 1.00 61.35 C ATOM 615 SG CYS A 42 -11.719 1.488 10.257 1.00 32.55 S ATOM 0 H CYS A 42 -8.683 1.469 12.954 1.00 75.20 H new ATOM 0 HA CYS A 42 -11.371 2.400 13.457 1.00 1.11 H new ATOM 0 HB2 CYS A 42 -10.669 3.280 11.474 1.00 61.35 H new ATOM 0 HB3 CYS A 42 -9.543 1.973 11.165 1.00 61.35 H new ATOM 620 N GLN A 43 -10.829 -0.694 12.414 1.00 21.34 N ATOM 621 CA GLN A 43 -11.425 -2.023 12.335 1.00 52.43 C ATOM 622 C GLN A 43 -11.772 -2.548 13.724 1.00 52.31 C ATOM 623 O GLN A 43 -12.839 -3.124 13.931 1.00 30.13 O ATOM 624 CB GLN A 43 -10.471 -2.992 11.634 1.00 54.41 C ATOM 625 CG GLN A 43 -9.027 -2.862 12.091 1.00 15.50 C ATOM 626 CD GLN A 43 -8.443 -4.179 12.562 1.00 55.21 C ATOM 627 OE1 GLN A 43 -8.415 -4.466 13.759 1.00 72.00 O ATOM 628 NE2 GLN A 43 -7.973 -4.989 11.620 1.00 13.53 N ATOM 0 H GLN A 43 -9.863 -0.645 12.091 1.00 21.34 H new ATOM 0 HA GLN A 43 -12.345 -1.947 11.755 1.00 52.43 H new ATOM 0 HB2 GLN A 43 -10.809 -4.013 11.811 1.00 54.41 H new ATOM 0 HB3 GLN A 43 -10.520 -2.822 10.558 1.00 54.41 H new ATOM 0 HG2 GLN A 43 -8.424 -2.474 11.270 1.00 15.50 H new ATOM 0 HG3 GLN A 43 -8.970 -2.134 12.900 1.00 15.50 H new ATOM 0 HE21 GLN A 43 -8.017 -4.711 10.640 1.00 13.53 H new ATOM 0 HE22 GLN A 43 -7.569 -5.889 11.877 1.00 13.53 H new ATOM 637 N ASN A 44 -10.863 -2.344 14.672 1.00 34.31 N ATOM 638 CA ASN A 44 -11.073 -2.798 16.042 1.00 33.41 C ATOM 639 C ASN A 44 -10.678 -1.715 17.041 1.00 50.12 C ATOM 640 O ASN A 44 -9.619 -1.769 17.666 1.00 45.53 O ATOM 641 CB ASN A 44 -10.268 -4.072 16.308 1.00 0.35 C ATOM 642 CG ASN A 44 -10.885 -5.293 15.656 1.00 74.51 C ATOM 643 OD1 ASN A 44 -10.664 -5.558 14.474 1.00 31.42 O ATOM 644 ND2 ASN A 44 -11.665 -6.044 16.425 1.00 30.52 N ATOM 0 H ASN A 44 -9.975 -1.868 14.517 1.00 34.31 H new ATOM 0 HA ASN A 44 -12.134 -3.014 16.168 1.00 33.41 H new ATOM 0 HB2 ASN A 44 -9.252 -3.940 15.937 1.00 0.35 H new ATOM 0 HB3 ASN A 44 -10.196 -4.235 17.383 1.00 0.35 H new ATOM 0 HD21 ASN A 44 -12.109 -6.878 16.041 1.00 30.52 H new ATOM 0 HD22 ASN A 44 -11.820 -5.787 17.400 1.00 30.52 H new ATOM 651 N PRO A 45 -11.549 -0.707 17.196 1.00 34.24 N ATOM 652 CA PRO A 45 -11.314 0.408 18.119 1.00 71.52 C ATOM 653 C PRO A 45 -11.399 -0.021 19.580 1.00 63.13 C ATOM 654 O PRO A 45 -11.088 0.754 20.483 1.00 43.33 O ATOM 655 CB PRO A 45 -12.440 1.389 17.783 1.00 2.15 C ATOM 656 CG PRO A 45 -13.523 0.542 17.211 1.00 70.23 C ATOM 657 CD PRO A 45 -12.832 -0.579 16.484 1.00 1.23 C ATOM 0 HA PRO A 45 -10.315 0.829 18.004 1.00 71.52 H new ATOM 0 HB2 PRO A 45 -12.781 1.920 18.672 1.00 2.15 H new ATOM 0 HB3 PRO A 45 -12.108 2.143 17.069 1.00 2.15 H new ATOM 0 HG2 PRO A 45 -14.172 0.156 17.997 1.00 70.23 H new ATOM 0 HG3 PRO A 45 -14.152 1.118 16.532 1.00 70.23 H new ATOM 0 HD2 PRO A 45 -13.410 -1.502 16.527 1.00 1.23 H new ATOM 0 HD3 PRO A 45 -12.685 -0.344 15.430 1.00 1.23 H new ATOM 665 N ASN A 46 -11.821 -1.261 19.804 1.00 32.13 N ATOM 666 CA ASN A 46 -11.947 -1.793 21.157 1.00 44.34 C ATOM 667 C ASN A 46 -10.895 -2.867 21.419 1.00 51.34 C ATOM 668 O ASN A 46 -11.050 -3.698 22.314 1.00 15.42 O ATOM 669 CB ASN A 46 -13.347 -2.371 21.372 1.00 42.40 C ATOM 670 CG ASN A 46 -13.806 -3.223 20.205 1.00 53.32 C ATOM 671 OD1 ASN A 46 -14.576 -2.770 19.357 1.00 64.54 O ATOM 672 ND2 ASN A 46 -13.336 -4.464 20.157 1.00 43.52 N ATOM 0 H ASN A 46 -12.081 -1.916 19.067 1.00 32.13 H new ATOM 0 HA ASN A 46 -11.788 -0.974 21.859 1.00 44.34 H new ATOM 0 HB2 ASN A 46 -13.353 -2.972 22.282 1.00 42.40 H new ATOM 0 HB3 ASN A 46 -14.054 -1.556 21.524 1.00 42.40 H new ATOM 0 HD21 ASN A 46 -13.611 -5.084 19.395 1.00 43.52 H new ATOM 0 HD22 ASN A 46 -12.700 -4.797 20.882 1.00 43.52 H new ATOM 679 N HIS A 47 -9.824 -2.843 20.632 1.00 72.25 N ATOM 680 CA HIS A 47 -8.746 -3.814 20.779 1.00 64.11 C ATOM 681 C HIS A 47 -7.465 -3.135 21.255 1.00 62.14 C ATOM 682 O HIS A 47 -7.356 -1.910 21.232 1.00 13.32 O ATOM 683 CB HIS A 47 -8.494 -4.533 19.453 1.00 24.13 C ATOM 684 CG HIS A 47 -9.327 -5.764 19.272 1.00 63.41 C ATOM 685 ND1 HIS A 47 -9.083 -6.700 18.288 1.00 12.34 N ATOM 686 CD2 HIS A 47 -10.405 -6.213 19.957 1.00 41.44 C ATOM 687 CE1 HIS A 47 -9.977 -7.669 18.375 1.00 63.02 C ATOM 688 NE2 HIS A 47 -10.790 -7.398 19.379 1.00 10.45 N ATOM 0 H HIS A 47 -9.680 -2.162 19.886 1.00 72.25 H new ATOM 0 HA HIS A 47 -9.049 -4.546 21.528 1.00 64.11 H new ATOM 0 HB2 HIS A 47 -8.694 -3.845 18.632 1.00 24.13 H new ATOM 0 HB3 HIS A 47 -7.440 -4.805 19.391 1.00 24.13 H new ATOM 0 HD2 HIS A 47 -10.875 -5.729 20.801 1.00 41.44 H new ATOM 0 HE1 HIS A 47 -10.033 -8.536 17.733 1.00 63.02 H new ATOM 0 HE2 HIS A 47 -11.577 -7.975 19.677 1.00 10.45 H new ATOM 696 N GLU A 48 -6.498 -3.940 21.685 1.00 74.41 N ATOM 697 CA GLU A 48 -5.226 -3.416 22.167 1.00 12.12 C ATOM 698 C GLU A 48 -4.067 -3.937 21.323 1.00 73.55 C ATOM 699 O GLU A 48 -3.953 -5.139 21.079 1.00 41.25 O ATOM 700 CB GLU A 48 -5.015 -3.798 23.634 1.00 50.42 C ATOM 701 CG GLU A 48 -4.628 -2.624 24.519 1.00 75.44 C ATOM 702 CD GLU A 48 -4.409 -3.030 25.963 1.00 30.40 C ATOM 703 OE1 GLU A 48 -5.407 -3.154 26.703 1.00 2.24 O ATOM 704 OE2 GLU A 48 -3.238 -3.225 26.353 1.00 74.05 O ATOM 0 H GLU A 48 -6.572 -4.957 21.709 1.00 74.41 H new ATOM 0 HA GLU A 48 -5.255 -2.330 22.082 1.00 12.12 H new ATOM 0 HB2 GLU A 48 -5.931 -4.246 24.019 1.00 50.42 H new ATOM 0 HB3 GLU A 48 -4.237 -4.559 23.694 1.00 50.42 H new ATOM 0 HG2 GLU A 48 -3.717 -2.167 24.132 1.00 75.44 H new ATOM 0 HG3 GLU A 48 -5.410 -1.866 24.473 1.00 75.44 H new ATOM 711 N LYS A 49 -3.210 -3.025 20.878 1.00 64.20 N ATOM 712 CA LYS A 49 -2.058 -3.391 20.061 1.00 15.40 C ATOM 713 C LYS A 49 -1.128 -4.331 20.821 1.00 13.30 C ATOM 714 O LYS A 49 -0.792 -4.085 21.980 1.00 13.13 O ATOM 715 CB LYS A 49 -1.294 -2.137 19.631 1.00 4.32 C ATOM 716 CG LYS A 49 -0.006 -2.436 18.884 1.00 64.21 C ATOM 717 CD LYS A 49 0.837 -1.185 18.702 1.00 41.04 C ATOM 718 CE LYS A 49 1.844 -1.022 19.830 1.00 62.02 C ATOM 719 NZ LYS A 49 2.320 0.384 19.950 1.00 71.02 N ATOM 0 H LYS A 49 -3.291 -2.026 21.069 1.00 64.20 H new ATOM 0 HA LYS A 49 -2.423 -3.909 19.174 1.00 15.40 H new ATOM 0 HB2 LYS A 49 -1.939 -1.528 18.997 1.00 4.32 H new ATOM 0 HB3 LYS A 49 -1.062 -1.542 20.514 1.00 4.32 H new ATOM 0 HG2 LYS A 49 0.567 -3.185 19.430 1.00 64.21 H new ATOM 0 HG3 LYS A 49 -0.241 -2.863 17.909 1.00 64.21 H new ATOM 0 HD2 LYS A 49 1.362 -1.235 17.748 1.00 41.04 H new ATOM 0 HD3 LYS A 49 0.188 -0.310 18.663 1.00 41.04 H new ATOM 0 HE2 LYS A 49 1.389 -1.333 20.771 1.00 62.02 H new ATOM 0 HE3 LYS A 49 2.695 -1.680 19.655 1.00 62.02 H new ATOM 0 HZ1 LYS A 49 3.336 0.427 19.730 1.00 71.02 H new ATOM 0 HZ2 LYS A 49 1.796 0.986 19.284 1.00 71.02 H new ATOM 0 HZ3 LYS A 49 2.162 0.722 20.921 1.00 71.02 H new ATOM 733 N LEU A 50 -0.714 -5.407 20.161 1.00 14.22 N ATOM 734 CA LEU A 50 0.179 -6.384 20.774 1.00 0.44 C ATOM 735 C LEU A 50 1.634 -5.942 20.653 1.00 61.21 C ATOM 736 O LEU A 50 1.959 -5.049 19.872 1.00 65.43 O ATOM 737 CB LEU A 50 -0.006 -7.754 20.121 1.00 33.20 C ATOM 738 CG LEU A 50 -1.237 -8.547 20.562 1.00 55.24 C ATOM 739 CD1 LEU A 50 -1.457 -9.743 19.648 1.00 15.32 C ATOM 740 CD2 LEU A 50 -1.092 -8.998 22.008 1.00 52.42 C ATOM 0 H LEU A 50 -0.982 -5.625 19.201 1.00 14.22 H new ATOM 0 HA LEU A 50 -0.073 -6.456 21.832 1.00 0.44 H new ATOM 0 HB2 LEU A 50 -0.055 -7.616 19.041 1.00 33.20 H new ATOM 0 HB3 LEU A 50 0.881 -8.354 20.325 1.00 33.20 H new ATOM 0 HG LEU A 50 -2.109 -7.896 20.492 1.00 55.24 H new ATOM 0 HD11 LEU A 50 -2.337 -10.295 19.977 1.00 15.32 H new ATOM 0 HD12 LEU A 50 -1.607 -9.397 18.625 1.00 15.32 H new ATOM 0 HD13 LEU A 50 -0.584 -10.395 19.686 1.00 15.32 H new ATOM 0 HD21 LEU A 50 -1.977 -9.561 22.304 1.00 52.42 H new ATOM 0 HD22 LEU A 50 -0.210 -9.631 22.105 1.00 52.42 H new ATOM 0 HD23 LEU A 50 -0.984 -8.125 22.652 1.00 52.42 H new ATOM 752 N GLY A 51 2.507 -6.576 21.431 1.00 75.44 N ATOM 753 CA GLY A 51 3.917 -6.237 21.393 1.00 10.24 C ATOM 754 C GLY A 51 4.794 -7.434 21.083 1.00 55.22 C ATOM 755 O GLY A 51 4.798 -7.933 19.958 1.00 70.55 O ATOM 0 H GLY A 51 2.262 -7.318 22.087 1.00 75.44 H new ATOM 0 HA2 GLY A 51 4.082 -5.466 20.641 1.00 10.24 H new ATOM 0 HA3 GLY A 51 4.212 -5.814 22.353 1.00 10.24 H new ATOM 759 N TYR A 52 5.539 -7.894 22.081 1.00 33.24 N ATOM 760 CA TYR A 52 6.427 -9.038 21.908 1.00 12.42 C ATOM 761 C TYR A 52 5.774 -10.317 22.423 1.00 63.01 C ATOM 762 O TYR A 52 6.421 -11.143 23.067 1.00 23.25 O ATOM 763 CB TYR A 52 7.750 -8.798 22.638 1.00 53.45 C ATOM 764 CG TYR A 52 7.578 -8.309 24.058 1.00 0.20 C ATOM 765 CD1 TYR A 52 7.444 -9.206 25.111 1.00 71.14 C ATOM 766 CD2 TYR A 52 7.549 -6.950 24.348 1.00 70.43 C ATOM 767 CE1 TYR A 52 7.286 -8.764 26.410 1.00 21.30 C ATOM 768 CE2 TYR A 52 7.393 -6.500 25.644 1.00 2.41 C ATOM 769 CZ TYR A 52 7.262 -7.410 26.672 1.00 71.33 C ATOM 770 OH TYR A 52 7.105 -6.965 27.964 1.00 20.24 O ATOM 0 H TYR A 52 5.546 -7.493 23.019 1.00 33.24 H new ATOM 0 HA TYR A 52 6.624 -9.155 20.842 1.00 12.42 H new ATOM 0 HB2 TYR A 52 8.323 -9.725 22.649 1.00 53.45 H new ATOM 0 HB3 TYR A 52 8.336 -8.068 22.080 1.00 53.45 H new ATOM 0 HD1 TYR A 52 7.464 -10.267 24.910 1.00 71.14 H new ATOM 0 HD2 TYR A 52 7.650 -6.234 23.546 1.00 70.43 H new ATOM 0 HE1 TYR A 52 7.182 -9.475 27.216 1.00 21.30 H new ATOM 0 HE2 TYR A 52 7.374 -5.440 25.852 1.00 2.41 H new ATOM 0 HH TYR A 52 7.111 -5.985 27.975 1.00 20.24 H new ATOM 780 N THR A 53 4.486 -10.475 22.133 1.00 44.12 N ATOM 781 CA THR A 53 3.744 -11.652 22.565 1.00 23.24 C ATOM 782 C THR A 53 4.268 -12.912 21.886 1.00 74.50 C ATOM 783 O THR A 53 4.811 -12.855 20.783 1.00 44.15 O ATOM 784 CB THR A 53 2.240 -11.509 22.267 1.00 11.12 C ATOM 785 OG1 THR A 53 1.840 -10.142 22.412 1.00 12.41 O ATOM 786 CG2 THR A 53 1.417 -12.385 23.200 1.00 4.22 C ATOM 0 H THR A 53 3.935 -9.802 21.600 1.00 44.12 H new ATOM 0 HA THR A 53 3.886 -11.737 23.642 1.00 23.24 H new ATOM 0 HB THR A 53 2.063 -11.832 21.241 1.00 11.12 H new ATOM 0 HG1 THR A 53 1.556 -9.980 23.336 1.00 12.41 H new ATOM 0 HG21 THR A 53 0.358 -12.267 22.970 1.00 4.22 H new ATOM 0 HG22 THR A 53 1.703 -13.428 23.066 1.00 4.22 H new ATOM 0 HG23 THR A 53 1.599 -12.088 24.233 1.00 4.22 H new ATOM 794 N HIS A 54 4.100 -14.051 22.551 1.00 33.10 N ATOM 795 CA HIS A 54 4.555 -15.327 22.010 1.00 55.13 C ATOM 796 C HIS A 54 3.920 -15.597 20.649 1.00 52.12 C ATOM 797 O HIS A 54 4.446 -16.372 19.852 1.00 60.53 O ATOM 798 CB HIS A 54 4.220 -16.463 22.976 1.00 33.41 C ATOM 799 CG HIS A 54 5.327 -16.781 23.934 1.00 53.03 C ATOM 800 ND1 HIS A 54 5.464 -18.009 24.545 1.00 72.41 N ATOM 801 CD2 HIS A 54 6.353 -16.022 24.383 1.00 23.13 C ATOM 802 CE1 HIS A 54 6.526 -17.992 25.330 1.00 11.12 C ATOM 803 NE2 HIS A 54 7.084 -16.797 25.250 1.00 71.41 N ATOM 0 H HIS A 54 3.652 -14.116 23.465 1.00 33.10 H new ATOM 0 HA HIS A 54 5.636 -15.275 21.883 1.00 55.13 H new ATOM 0 HB2 HIS A 54 3.327 -16.197 23.541 1.00 33.41 H new ATOM 0 HB3 HIS A 54 3.979 -17.358 22.402 1.00 33.41 H new ATOM 0 HD2 HIS A 54 6.559 -14.997 24.110 1.00 23.13 H new ATOM 0 HE1 HIS A 54 6.878 -18.815 25.934 1.00 11.12 H new ATOM 0 HE2 HIS A 54 7.921 -16.499 25.751 1.00 71.41 H new ATOM 811 N GLU A 55 2.786 -14.952 20.391 1.00 21.05 N ATOM 812 CA GLU A 55 2.080 -15.125 19.128 1.00 53.25 C ATOM 813 C GLU A 55 2.737 -14.306 18.021 1.00 40.45 C ATOM 814 O GLU A 55 2.671 -14.664 16.844 1.00 24.44 O ATOM 815 CB GLU A 55 0.613 -14.716 19.277 1.00 11.24 C ATOM 816 CG GLU A 55 -0.101 -15.419 20.420 1.00 52.53 C ATOM 817 CD GLU A 55 -1.415 -16.043 19.990 1.00 24.05 C ATOM 818 OE1 GLU A 55 -1.382 -17.134 19.383 1.00 4.20 O ATOM 819 OE2 GLU A 55 -2.475 -15.442 20.261 1.00 2.43 O ATOM 0 H GLU A 55 2.338 -14.305 21.040 1.00 21.05 H new ATOM 0 HA GLU A 55 2.130 -16.179 18.856 1.00 53.25 H new ATOM 0 HB2 GLU A 55 0.559 -13.639 19.434 1.00 11.24 H new ATOM 0 HB3 GLU A 55 0.088 -14.930 18.346 1.00 11.24 H new ATOM 0 HG2 GLU A 55 0.549 -16.193 20.828 1.00 52.53 H new ATOM 0 HG3 GLU A 55 -0.287 -14.704 21.222 1.00 52.53 H new ATOM 826 N CYS A 56 3.370 -13.203 18.405 1.00 3.44 N ATOM 827 CA CYS A 56 4.039 -12.330 17.448 1.00 61.54 C ATOM 828 C CYS A 56 5.535 -12.629 17.393 1.00 53.54 C ATOM 829 O CYS A 56 6.336 -11.767 17.034 1.00 41.44 O ATOM 830 CB CYS A 56 3.814 -10.863 17.818 1.00 34.31 C ATOM 831 SG CYS A 56 3.249 -9.825 16.432 1.00 43.31 S ATOM 0 H CYS A 56 3.434 -12.892 19.374 1.00 3.44 H new ATOM 0 HA CYS A 56 3.612 -12.518 16.463 1.00 61.54 H new ATOM 0 HB2 CYS A 56 3.078 -10.811 18.621 1.00 34.31 H new ATOM 0 HB3 CYS A 56 4.744 -10.452 18.211 1.00 34.31 H new ATOM 836 N GLU A 57 5.902 -13.855 17.751 1.00 73.02 N ATOM 837 CA GLU A 57 7.301 -14.266 17.743 1.00 73.15 C ATOM 838 C GLU A 57 7.949 -13.963 16.395 1.00 40.51 C ATOM 839 O GLU A 57 9.152 -13.716 16.315 1.00 31.23 O ATOM 840 CB GLU A 57 7.418 -15.760 18.053 1.00 43.15 C ATOM 841 CG GLU A 57 8.721 -16.139 18.736 1.00 2.12 C ATOM 842 CD GLU A 57 8.504 -16.965 19.989 1.00 12.22 C ATOM 843 OE1 GLU A 57 7.748 -16.511 20.874 1.00 25.04 O ATOM 844 OE2 GLU A 57 9.088 -18.064 20.085 1.00 45.11 O ATOM 0 H GLU A 57 5.251 -14.581 18.050 1.00 73.02 H new ATOM 0 HA GLU A 57 7.824 -13.700 18.514 1.00 73.15 H new ATOM 0 HB2 GLU A 57 6.584 -16.057 18.689 1.00 43.15 H new ATOM 0 HB3 GLU A 57 7.327 -16.323 17.124 1.00 43.15 H new ATOM 0 HG2 GLU A 57 9.343 -16.700 18.038 1.00 2.12 H new ATOM 0 HG3 GLU A 57 9.269 -15.233 18.993 1.00 2.12 H new ATOM 851 N GLU A 58 7.142 -13.983 15.339 1.00 61.25 N ATOM 852 CA GLU A 58 7.638 -13.712 13.994 1.00 14.33 C ATOM 853 C GLU A 58 7.975 -12.233 13.827 1.00 1.12 C ATOM 854 O GLU A 58 8.939 -11.878 13.149 1.00 20.15 O ATOM 855 CB GLU A 58 6.600 -14.131 12.950 1.00 5.52 C ATOM 856 CG GLU A 58 7.049 -15.291 12.078 1.00 30.34 C ATOM 857 CD GLU A 58 5.919 -15.868 11.248 1.00 33.00 C ATOM 858 OE1 GLU A 58 5.459 -15.181 10.312 1.00 31.12 O ATOM 859 OE2 GLU A 58 5.494 -17.007 11.535 1.00 64.24 O ATOM 0 H GLU A 58 6.143 -14.184 15.388 1.00 61.25 H new ATOM 0 HA GLU A 58 8.548 -14.294 13.845 1.00 14.33 H new ATOM 0 HB2 GLU A 58 5.676 -14.406 13.459 1.00 5.52 H new ATOM 0 HB3 GLU A 58 6.371 -13.276 12.314 1.00 5.52 H new ATOM 0 HG2 GLU A 58 7.847 -14.955 11.415 1.00 30.34 H new ATOM 0 HG3 GLU A 58 7.468 -16.075 12.709 1.00 30.34 H new ATOM 866 N ALA A 59 7.173 -11.375 14.450 1.00 64.12 N ATOM 867 CA ALA A 59 7.387 -9.935 14.372 1.00 70.32 C ATOM 868 C ALA A 59 8.786 -9.561 14.849 1.00 63.33 C ATOM 869 O ALA A 59 9.354 -8.560 14.411 1.00 21.04 O ATOM 870 CB ALA A 59 6.335 -9.201 15.189 1.00 12.42 C ATOM 0 H ALA A 59 6.370 -11.652 15.014 1.00 64.12 H new ATOM 0 HA ALA A 59 7.296 -9.635 13.328 1.00 70.32 H new ATOM 0 HB1 ALA A 59 6.507 -8.127 15.122 1.00 12.42 H new ATOM 0 HB2 ALA A 59 5.344 -9.435 14.800 1.00 12.42 H new ATOM 0 HB3 ALA A 59 6.400 -9.514 16.231 1.00 12.42 H new ATOM 876 N ILE A 60 9.336 -10.371 15.747 1.00 0.14 N ATOM 877 CA ILE A 60 10.669 -10.124 16.283 1.00 61.32 C ATOM 878 C ILE A 60 11.680 -9.906 15.162 1.00 31.21 C ATOM 879 O ILE A 60 12.484 -8.975 15.208 1.00 21.13 O ATOM 880 CB ILE A 60 11.145 -11.291 17.168 1.00 30.22 C ATOM 881 CG1 ILE A 60 10.157 -11.528 18.312 1.00 2.45 C ATOM 882 CG2 ILE A 60 12.537 -11.009 17.713 1.00 63.21 C ATOM 883 CD1 ILE A 60 9.995 -10.334 19.227 1.00 2.22 C ATOM 0 H ILE A 60 8.879 -11.204 16.119 1.00 0.14 H new ATOM 0 HA ILE A 60 10.603 -9.221 16.891 1.00 61.32 H new ATOM 0 HB ILE A 60 11.191 -12.194 16.559 1.00 30.22 H new ATOM 0 HG12 ILE A 60 9.185 -11.790 17.894 1.00 2.45 H new ATOM 0 HG13 ILE A 60 10.492 -12.383 18.899 1.00 2.45 H new ATOM 0 HG21 ILE A 60 12.859 -11.843 18.337 1.00 63.21 H new ATOM 0 HG22 ILE A 60 13.234 -10.885 16.884 1.00 63.21 H new ATOM 0 HG23 ILE A 60 12.516 -10.097 18.309 1.00 63.21 H new ATOM 0 HD11 ILE A 60 9.280 -10.573 20.014 1.00 2.22 H new ATOM 0 HD12 ILE A 60 10.957 -10.085 19.674 1.00 2.22 H new ATOM 0 HD13 ILE A 60 9.630 -9.482 18.653 1.00 2.22 H new ATOM 895 N LYS A 61 11.633 -10.770 14.154 1.00 73.42 N ATOM 896 CA LYS A 61 12.542 -10.672 13.018 1.00 54.00 C ATOM 897 C LYS A 61 12.011 -9.688 11.980 1.00 31.11 C ATOM 898 O LYS A 61 12.782 -9.013 11.300 1.00 63.32 O ATOM 899 CB LYS A 61 12.741 -12.047 12.377 1.00 32.43 C ATOM 900 CG LYS A 61 11.443 -12.717 11.959 1.00 24.30 C ATOM 901 CD LYS A 61 11.700 -13.936 11.089 1.00 24.42 C ATOM 902 CE LYS A 61 11.293 -15.221 11.795 1.00 5.32 C ATOM 903 NZ LYS A 61 11.458 -16.412 10.918 1.00 63.35 N ATOM 0 H LYS A 61 10.974 -11.547 14.100 1.00 73.42 H new ATOM 0 HA LYS A 61 13.502 -10.306 13.383 1.00 54.00 H new ATOM 0 HB2 LYS A 61 13.384 -11.941 11.503 1.00 32.43 H new ATOM 0 HB3 LYS A 61 13.264 -12.694 13.081 1.00 32.43 H new ATOM 0 HG2 LYS A 61 10.883 -13.013 12.846 1.00 24.30 H new ATOM 0 HG3 LYS A 61 10.823 -12.004 11.415 1.00 24.30 H new ATOM 0 HD2 LYS A 61 11.146 -13.841 10.155 1.00 24.42 H new ATOM 0 HD3 LYS A 61 12.757 -13.982 10.829 1.00 24.42 H new ATOM 0 HE2 LYS A 61 11.895 -15.347 12.695 1.00 5.32 H new ATOM 0 HE3 LYS A 61 10.253 -15.146 12.114 1.00 5.32 H new ATOM 0 HZ1 LYS A 61 11.170 -17.267 11.436 1.00 63.35 H new ATOM 0 HZ2 LYS A 61 10.865 -16.304 10.071 1.00 63.35 H new ATOM 0 HZ3 LYS A 61 12.455 -16.498 10.634 1.00 63.35 H new ATOM 917 N ASN A 62 10.689 -9.611 11.866 1.00 71.54 N ATOM 918 CA ASN A 62 10.056 -8.709 10.911 1.00 15.11 C ATOM 919 C ASN A 62 10.401 -7.256 11.225 1.00 75.24 C ATOM 920 O ASN A 62 10.585 -6.442 10.320 1.00 20.41 O ATOM 921 CB ASN A 62 8.537 -8.899 10.928 1.00 65.34 C ATOM 922 CG ASN A 62 7.973 -9.167 9.546 1.00 43.04 C ATOM 923 OD1 ASN A 62 8.151 -8.369 8.625 1.00 13.22 O ATOM 924 ND2 ASN A 62 7.289 -10.295 9.394 1.00 12.15 N ATOM 0 H ASN A 62 10.036 -10.162 12.423 1.00 71.54 H new ATOM 0 HA ASN A 62 10.435 -8.948 9.917 1.00 15.11 H new ATOM 0 HB2 ASN A 62 8.285 -9.729 11.588 1.00 65.34 H new ATOM 0 HB3 ASN A 62 8.067 -8.008 11.343 1.00 65.34 H new ATOM 0 HD21 ASN A 62 6.887 -10.529 8.486 1.00 12.15 H new ATOM 0 HD22 ASN A 62 7.166 -10.927 10.185 1.00 12.15 H new ATOM 931 N ALA A 63 10.487 -6.939 12.512 1.00 15.22 N ATOM 932 CA ALA A 63 10.812 -5.586 12.945 1.00 11.44 C ATOM 933 C ALA A 63 12.321 -5.375 12.999 1.00 2.52 C ATOM 934 O ALA A 63 13.103 -6.323 13.064 1.00 61.31 O ATOM 935 CB ALA A 63 10.189 -5.302 14.304 1.00 34.11 C ATOM 0 H ALA A 63 10.336 -7.601 13.273 1.00 15.22 H new ATOM 0 HA ALA A 63 10.399 -4.889 12.216 1.00 11.44 H new ATOM 0 HB1 ALA A 63 10.440 -4.288 14.615 1.00 34.11 H new ATOM 0 HB2 ALA A 63 9.106 -5.403 14.236 1.00 34.11 H new ATOM 0 HB3 ALA A 63 10.574 -6.012 15.036 1.00 34.11 H new