USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 416 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 58 THR OG1 : rot -179:sc= 0.0848 USER MOD Set 1.2: A 61 SER OG : rot 180:sc=0.000402 USER MOD Single : A 7 SER OG : rot -26:sc= 0.75 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.05! C(o=-2!,f=-9.1!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.86 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -1.18 K(o=-1.2,f=-2.2!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 155:sc= -0.938 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.685 K(o=-0.68,f=-2.6) USER MOD Single : A 60 GLN : amide:sc= -1.43 K(o=-1.4,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 -15.115 -2.828 1.284 1.00 0.00 N ATOM 46 CA CYS A 4 -14.394 -1.529 1.160 1.00 0.00 C ATOM 47 C CYS A 4 -12.909 -1.784 0.889 1.00 0.00 C ATOM 48 O CYS A 4 -12.174 -2.203 1.760 1.00 0.00 O ATOM 49 CB CYS A 4 -14.531 -0.735 2.461 1.00 0.00 C ATOM 50 SG CYS A 4 -15.896 0.447 2.320 1.00 0.00 S ATOM 0 HA CYS A 4 -14.827 -0.963 0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -14.711 -1.414 3.295 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -13.602 -0.207 2.675 1.00 0.00 H new ATOM 55 N ASP A 5 -12.459 -1.521 -0.307 1.00 0.00 N ATOM 56 CA ASP A 5 -11.018 -1.734 -0.624 1.00 0.00 C ATOM 57 C ASP A 5 -10.267 -0.414 -0.435 1.00 0.00 C ATOM 58 O ASP A 5 -9.052 -0.378 -0.380 1.00 0.00 O ATOM 59 CB ASP A 5 -10.871 -2.208 -2.071 1.00 0.00 C ATOM 60 CG ASP A 5 -10.441 -3.675 -2.084 1.00 0.00 C ATOM 61 OD1 ASP A 5 -11.142 -4.482 -1.494 1.00 0.00 O ATOM 62 OD2 ASP A 5 -9.419 -3.968 -2.681 1.00 0.00 O ATOM 0 H ASP A 5 -13.026 -1.168 -1.078 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.604 -2.492 0.041 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.816 -2.090 -2.602 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.134 -1.597 -2.592 1.00 0.00 H new ATOM 67 N CYS A 6 -10.985 0.671 -0.329 1.00 0.00 N ATOM 68 CA CYS A 6 -10.326 1.992 -0.137 1.00 0.00 C ATOM 69 C CYS A 6 -11.055 2.759 0.970 1.00 0.00 C ATOM 70 O CYS A 6 -12.267 2.745 1.049 1.00 0.00 O ATOM 71 CB CYS A 6 -10.391 2.789 -1.442 1.00 0.00 C ATOM 72 SG CYS A 6 -12.104 3.279 -1.768 1.00 0.00 S ATOM 0 H CYS A 6 -12.004 0.698 -0.367 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.283 1.846 0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.756 3.672 -1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -10.011 2.187 -2.267 1.00 0.00 H new ATOM 77 N SER A 7 -10.331 3.421 1.830 1.00 0.00 N ATOM 78 CA SER A 7 -10.992 4.177 2.933 1.00 0.00 C ATOM 79 C SER A 7 -11.278 5.613 2.486 1.00 0.00 C ATOM 80 O SER A 7 -11.746 6.428 3.257 1.00 0.00 O ATOM 81 CB SER A 7 -10.074 4.201 4.155 1.00 0.00 C ATOM 82 OG SER A 7 -10.716 4.907 5.208 1.00 0.00 O ATOM 0 H SER A 7 -9.312 3.472 1.818 1.00 0.00 H new ATOM 0 HA SER A 7 -11.932 3.687 3.187 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.843 3.184 4.471 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.127 4.680 3.904 1.00 0.00 H new ATOM 0 HG SER A 7 -11.351 5.550 4.831 1.00 0.00 H new ATOM 88 N SER A 8 -11.003 5.934 1.252 1.00 0.00 N ATOM 89 CA SER A 8 -11.263 7.321 0.772 1.00 0.00 C ATOM 90 C SER A 8 -12.419 7.309 -0.237 1.00 0.00 C ATOM 91 O SER A 8 -12.292 6.744 -1.306 1.00 0.00 O ATOM 92 CB SER A 8 -10.005 7.864 0.093 1.00 0.00 C ATOM 93 OG SER A 8 -10.105 9.278 -0.020 1.00 0.00 O ATOM 0 H SER A 8 -10.611 5.299 0.557 1.00 0.00 H new ATOM 0 HA SER A 8 -11.528 7.954 1.619 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.121 7.596 0.671 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.888 7.416 -0.894 1.00 0.00 H new ATOM 0 HG SER A 8 -9.299 9.629 -0.453 1.00 0.00 H new ATOM 99 N PRO A 9 -13.514 7.936 0.125 1.00 0.00 N ATOM 100 CA PRO A 9 -14.702 8.013 -0.743 1.00 0.00 C ATOM 101 C PRO A 9 -14.480 9.043 -1.852 1.00 0.00 C ATOM 102 O PRO A 9 -15.140 9.025 -2.872 1.00 0.00 O ATOM 103 CB PRO A 9 -15.818 8.456 0.207 1.00 0.00 C ATOM 104 CG PRO A 9 -15.121 9.143 1.404 1.00 0.00 C ATOM 105 CD PRO A 9 -13.670 8.626 1.422 1.00 0.00 C ATOM 0 HA PRO A 9 -14.932 7.072 -1.244 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -16.503 9.143 -0.291 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -16.408 7.602 0.539 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.145 10.227 1.296 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -15.629 8.904 2.338 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -12.957 9.444 1.526 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.500 7.947 2.257 1.00 0.00 H new ATOM 113 N GLU A 10 -13.544 9.933 -1.664 1.00 0.00 N ATOM 114 CA GLU A 10 -13.265 10.957 -2.709 1.00 0.00 C ATOM 115 C GLU A 10 -12.184 10.418 -3.646 1.00 0.00 C ATOM 116 O GLU A 10 -11.507 11.159 -4.330 1.00 0.00 O ATOM 117 CB GLU A 10 -12.774 12.246 -2.046 1.00 0.00 C ATOM 118 CG GLU A 10 -12.521 13.310 -3.117 1.00 0.00 C ATOM 119 CD GLU A 10 -12.845 14.693 -2.550 1.00 0.00 C ATOM 120 OE1 GLU A 10 -13.629 14.762 -1.618 1.00 0.00 O ATOM 121 OE2 GLU A 10 -12.305 15.662 -3.060 1.00 0.00 O ATOM 0 H GLU A 10 -12.960 9.995 -0.830 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.173 11.171 -3.273 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.515 12.604 -1.331 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.858 12.053 -1.487 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.481 13.273 -3.442 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.137 13.112 -3.994 1.00 0.00 H new ATOM 128 N ASN A 11 -12.018 9.125 -3.672 1.00 0.00 N ATOM 129 CA ASN A 11 -10.986 8.511 -4.550 1.00 0.00 C ATOM 130 C ASN A 11 -11.677 7.835 -5.744 1.00 0.00 C ATOM 131 O ASN A 11 -12.490 6.952 -5.557 1.00 0.00 O ATOM 132 CB ASN A 11 -10.219 7.462 -3.740 1.00 0.00 C ATOM 133 CG ASN A 11 -8.825 7.258 -4.333 1.00 0.00 C ATOM 134 OD1 ASN A 11 -8.466 7.890 -5.307 1.00 0.00 O ATOM 135 ND2 ASN A 11 -8.018 6.394 -3.781 1.00 0.00 N ATOM 0 H ASN A 11 -12.559 8.462 -3.117 1.00 0.00 H new ATOM 0 HA ASN A 11 -10.298 9.273 -4.916 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.138 7.781 -2.701 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.765 6.519 -3.742 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.085 6.249 -4.167 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.320 5.864 -2.964 1.00 0.00 H new ATOM 142 N PRO A 12 -11.337 8.266 -6.934 1.00 0.00 N ATOM 143 CA PRO A 12 -11.920 7.709 -8.170 1.00 0.00 C ATOM 144 C PRO A 12 -11.288 6.351 -8.491 1.00 0.00 C ATOM 145 O PRO A 12 -11.622 5.713 -9.470 1.00 0.00 O ATOM 146 CB PRO A 12 -11.564 8.749 -9.236 1.00 0.00 C ATOM 147 CG PRO A 12 -10.346 9.533 -8.692 1.00 0.00 C ATOM 148 CD PRO A 12 -10.346 9.338 -7.163 1.00 0.00 C ATOM 0 HA PRO A 12 -12.993 7.533 -8.100 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.324 8.267 -10.184 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.404 9.418 -9.422 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.419 9.162 -9.130 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.419 10.590 -8.948 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.359 9.053 -6.798 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.625 10.255 -6.645 1.00 0.00 H new ATOM 156 N CYS A 13 -10.374 5.907 -7.672 1.00 0.00 N ATOM 157 CA CYS A 13 -9.710 4.602 -7.916 1.00 0.00 C ATOM 158 C CYS A 13 -10.628 3.460 -7.470 1.00 0.00 C ATOM 159 O CYS A 13 -10.507 2.342 -7.930 1.00 0.00 O ATOM 160 CB CYS A 13 -8.411 4.559 -7.113 1.00 0.00 C ATOM 161 SG CYS A 13 -7.006 4.726 -8.235 1.00 0.00 S ATOM 0 H CYS A 13 -10.058 6.400 -6.837 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.497 4.488 -8.979 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.399 5.362 -6.376 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.342 3.621 -6.563 1.00 0.00 H new ATOM 166 N CYS A 14 -11.540 3.726 -6.575 1.00 0.00 N ATOM 167 CA CYS A 14 -12.452 2.646 -6.104 1.00 0.00 C ATOM 168 C CYS A 14 -13.908 3.098 -6.241 1.00 0.00 C ATOM 169 O CYS A 14 -14.264 4.201 -5.881 1.00 0.00 O ATOM 170 CB CYS A 14 -12.155 2.333 -4.637 1.00 0.00 C ATOM 171 SG CYS A 14 -12.090 3.878 -3.696 1.00 0.00 S ATOM 0 H CYS A 14 -11.693 4.641 -6.151 1.00 0.00 H new ATOM 0 HA CYS A 14 -12.293 1.754 -6.710 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.925 1.678 -4.230 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -11.207 1.802 -4.551 1.00 0.00 H new ATOM 176 N ASP A 15 -14.753 2.245 -6.753 1.00 0.00 N ATOM 177 CA ASP A 15 -16.186 2.611 -6.909 1.00 0.00 C ATOM 178 C ASP A 15 -16.721 3.139 -5.579 1.00 0.00 C ATOM 179 O ASP A 15 -16.633 2.482 -4.559 1.00 0.00 O ATOM 180 CB ASP A 15 -16.982 1.369 -7.317 1.00 0.00 C ATOM 181 CG ASP A 15 -18.294 1.796 -7.979 1.00 0.00 C ATOM 182 OD1 ASP A 15 -18.735 2.903 -7.715 1.00 0.00 O ATOM 183 OD2 ASP A 15 -18.835 1.010 -8.738 1.00 0.00 O ATOM 0 H ASP A 15 -14.510 1.307 -7.071 1.00 0.00 H new ATOM 0 HA ASP A 15 -16.287 3.380 -7.675 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -16.397 0.759 -8.006 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -17.188 0.753 -6.442 1.00 0.00 H new ATOM 188 N ALA A 16 -17.279 4.319 -5.581 1.00 0.00 N ATOM 189 CA ALA A 16 -17.822 4.887 -4.316 1.00 0.00 C ATOM 190 C ALA A 16 -19.077 4.109 -3.914 1.00 0.00 C ATOM 191 O ALA A 16 -19.398 3.990 -2.748 1.00 0.00 O ATOM 192 CB ALA A 16 -18.179 6.360 -4.531 1.00 0.00 C ATOM 0 H ALA A 16 -17.382 4.913 -6.404 1.00 0.00 H new ATOM 0 HA ALA A 16 -17.074 4.808 -3.527 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.577 6.777 -3.606 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.286 6.912 -4.823 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.929 6.441 -5.317 1.00 0.00 H new ATOM 198 N ALA A 17 -19.785 3.573 -4.872 1.00 0.00 N ATOM 199 CA ALA A 17 -21.016 2.798 -4.548 1.00 0.00 C ATOM 200 C ALA A 17 -20.628 1.503 -3.831 1.00 0.00 C ATOM 201 O ALA A 17 -21.201 1.147 -2.820 1.00 0.00 O ATOM 202 CB ALA A 17 -21.760 2.460 -5.842 1.00 0.00 C ATOM 0 H ALA A 17 -19.563 3.639 -5.865 1.00 0.00 H new ATOM 0 HA ALA A 17 -21.661 3.393 -3.902 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.661 1.893 -5.606 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -22.035 3.382 -6.355 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -21.115 1.864 -6.488 1.00 0.00 H new ATOM 208 N THR A 18 -19.659 0.798 -4.345 1.00 0.00 N ATOM 209 CA THR A 18 -19.234 -0.471 -3.691 1.00 0.00 C ATOM 210 C THR A 18 -18.061 -0.190 -2.751 1.00 0.00 C ATOM 211 O THR A 18 -17.667 -1.030 -1.969 1.00 0.00 O ATOM 212 CB THR A 18 -18.806 -1.480 -4.760 1.00 0.00 C ATOM 213 OG1 THR A 18 -17.518 -1.135 -5.247 1.00 0.00 O ATOM 214 CG2 THR A 18 -19.812 -1.460 -5.911 1.00 0.00 C ATOM 0 H THR A 18 -19.143 1.046 -5.189 1.00 0.00 H new ATOM 0 HA THR A 18 -20.066 -0.883 -3.120 1.00 0.00 H new ATOM 0 HB THR A 18 -18.773 -2.479 -4.326 1.00 0.00 H new ATOM 0 HG1 THR A 18 -17.243 -1.781 -5.930 1.00 0.00 H new ATOM 0 HG21 THR A 18 -19.508 -2.178 -6.673 1.00 0.00 H new ATOM 0 HG22 THR A 18 -20.800 -1.726 -5.535 1.00 0.00 H new ATOM 0 HG23 THR A 18 -19.846 -0.462 -6.347 1.00 0.00 H new ATOM 222 N CYS A 19 -17.505 0.992 -2.816 1.00 0.00 N ATOM 223 CA CYS A 19 -16.365 1.329 -1.918 1.00 0.00 C ATOM 224 C CYS A 19 -15.181 0.402 -2.217 1.00 0.00 C ATOM 225 O CYS A 19 -14.367 0.122 -1.363 1.00 0.00 O ATOM 226 CB CYS A 19 -16.818 1.147 -0.464 1.00 0.00 C ATOM 227 SG CYS A 19 -15.462 1.534 0.672 1.00 0.00 S ATOM 0 H CYS A 19 -17.792 1.736 -3.452 1.00 0.00 H new ATOM 0 HA CYS A 19 -16.052 2.360 -2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -17.670 1.795 -0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -17.152 0.122 -0.306 1.00 0.00 H new ATOM 232 N LYS A 20 -15.071 -0.081 -3.423 1.00 0.00 N ATOM 233 CA LYS A 20 -13.932 -0.990 -3.745 1.00 0.00 C ATOM 234 C LYS A 20 -13.293 -0.584 -5.075 1.00 0.00 C ATOM 235 O LYS A 20 -13.722 0.347 -5.722 1.00 0.00 O ATOM 236 CB LYS A 20 -14.442 -2.428 -3.840 1.00 0.00 C ATOM 237 CG LYS A 20 -14.771 -2.948 -2.440 1.00 0.00 C ATOM 238 CD LYS A 20 -14.069 -4.288 -2.210 1.00 0.00 C ATOM 239 CE LYS A 20 -14.880 -5.408 -2.864 1.00 0.00 C ATOM 240 NZ LYS A 20 -13.958 -6.350 -3.560 1.00 0.00 N ATOM 0 H LYS A 20 -15.712 0.110 -4.193 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.183 -0.917 -2.956 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -15.329 -2.469 -4.472 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.688 -3.062 -4.307 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.452 -2.226 -1.689 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.849 -3.067 -2.330 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.063 -4.260 -2.629 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.964 -4.477 -1.142 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.459 -5.940 -2.109 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -15.592 -4.988 -3.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.510 -7.111 -4.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.424 -5.837 -4.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.295 -6.760 -2.871 1.00 0.00 H new ATOM 254 N LEU A 21 -12.262 -1.274 -5.484 1.00 0.00 N ATOM 255 CA LEU A 21 -11.588 -0.926 -6.768 1.00 0.00 C ATOM 256 C LEU A 21 -12.578 -1.064 -7.929 1.00 0.00 C ATOM 257 O LEU A 21 -13.053 -2.141 -8.229 1.00 0.00 O ATOM 258 CB LEU A 21 -10.404 -1.872 -6.992 1.00 0.00 C ATOM 259 CG LEU A 21 -9.163 -1.322 -6.284 1.00 0.00 C ATOM 260 CD1 LEU A 21 -8.548 -2.413 -5.406 1.00 0.00 C ATOM 261 CD2 LEU A 21 -8.139 -0.875 -7.330 1.00 0.00 C ATOM 0 H LEU A 21 -11.857 -2.065 -4.983 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.232 0.103 -6.721 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.642 -2.865 -6.610 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.208 -1.979 -8.059 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.446 -0.473 -5.662 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.665 -2.020 -4.903 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.277 -2.735 -4.662 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.264 -3.263 -6.027 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.254 -0.483 -6.829 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.857 -1.726 -7.950 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.575 -0.097 -7.957 1.00 0.00 H new ATOM 273 N ARG A 22 -12.895 0.022 -8.582 1.00 0.00 N ATOM 274 CA ARG A 22 -13.856 -0.043 -9.721 1.00 0.00 C ATOM 275 C ARG A 22 -13.124 -0.329 -11.043 1.00 0.00 C ATOM 276 O ARG A 22 -13.577 -1.146 -11.820 1.00 0.00 O ATOM 277 CB ARG A 22 -14.610 1.284 -9.834 1.00 0.00 C ATOM 278 CG ARG A 22 -15.874 1.083 -10.670 1.00 0.00 C ATOM 279 CD ARG A 22 -16.359 2.438 -11.185 1.00 0.00 C ATOM 280 NE ARG A 22 -17.763 2.313 -11.666 1.00 0.00 N ATOM 281 CZ ARG A 22 -18.109 2.853 -12.801 1.00 0.00 C ATOM 282 NH1 ARG A 22 -17.384 2.648 -13.866 1.00 0.00 N ATOM 283 NH2 ARG A 22 -19.178 3.598 -12.871 1.00 0.00 N ATOM 0 H ARG A 22 -12.530 0.952 -8.376 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.559 -0.854 -9.531 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.872 1.651 -8.842 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.973 2.039 -10.295 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.668 0.415 -11.507 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.650 0.610 -10.069 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.300 3.183 -10.391 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.715 2.783 -11.994 1.00 0.00 H new ATOM 0 HE ARG A 22 -18.451 1.807 -11.109 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.548 2.066 -13.810 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -17.653 3.070 -14.755 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -19.743 3.758 -12.037 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -19.448 4.020 -13.759 1.00 0.00 H new ATOM 297 N PRO A 23 -12.025 0.352 -11.277 1.00 0.00 N ATOM 298 CA PRO A 23 -11.246 0.176 -12.516 1.00 0.00 C ATOM 299 C PRO A 23 -10.369 -1.075 -12.425 1.00 0.00 C ATOM 300 O PRO A 23 -10.607 -1.953 -11.621 1.00 0.00 O ATOM 301 CB PRO A 23 -10.387 1.442 -12.584 1.00 0.00 C ATOM 302 CG PRO A 23 -10.290 1.983 -11.139 1.00 0.00 C ATOM 303 CD PRO A 23 -11.451 1.349 -10.347 1.00 0.00 C ATOM 0 HA PRO A 23 -11.871 0.043 -13.399 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.397 1.219 -12.982 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.837 2.182 -13.246 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.330 1.723 -10.693 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.363 3.071 -11.128 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -11.097 0.880 -9.429 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -12.190 2.096 -10.058 1.00 0.00 H new ATOM 311 N GLY A 24 -9.358 -1.162 -13.243 1.00 0.00 N ATOM 312 CA GLY A 24 -8.468 -2.355 -13.203 1.00 0.00 C ATOM 313 C GLY A 24 -7.268 -2.066 -12.298 1.00 0.00 C ATOM 314 O GLY A 24 -6.243 -2.712 -12.386 1.00 0.00 O ATOM 0 H GLY A 24 -9.109 -0.458 -13.938 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.018 -3.220 -12.831 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.128 -2.602 -14.209 1.00 0.00 H new ATOM 318 N ALA A 25 -7.387 -1.099 -11.429 1.00 0.00 N ATOM 319 CA ALA A 25 -6.250 -0.774 -10.521 1.00 0.00 C ATOM 320 C ALA A 25 -6.106 -1.882 -9.472 1.00 0.00 C ATOM 321 O ALA A 25 -7.077 -2.467 -9.040 1.00 0.00 O ATOM 322 CB ALA A 25 -6.511 0.567 -9.824 1.00 0.00 C ATOM 0 H ALA A 25 -8.219 -0.522 -11.309 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.331 -0.701 -11.102 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.678 0.801 -9.161 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.611 1.353 -10.573 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.430 0.502 -9.242 1.00 0.00 H new ATOM 328 N GLN A 26 -4.901 -2.182 -9.063 1.00 0.00 N ATOM 329 CA GLN A 26 -4.709 -3.256 -8.047 1.00 0.00 C ATOM 330 C GLN A 26 -5.051 -2.717 -6.658 1.00 0.00 C ATOM 331 O GLN A 26 -5.487 -3.444 -5.789 1.00 0.00 O ATOM 332 CB GLN A 26 -3.251 -3.722 -8.064 1.00 0.00 C ATOM 333 CG GLN A 26 -3.143 -5.049 -8.816 1.00 0.00 C ATOM 334 CD GLN A 26 -2.064 -4.936 -9.895 1.00 0.00 C ATOM 335 OE1 GLN A 26 -0.959 -5.408 -9.718 1.00 0.00 O ATOM 336 NE2 GLN A 26 -2.341 -4.326 -11.016 1.00 0.00 N ATOM 0 H GLN A 26 -4.045 -1.731 -9.388 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.364 -4.095 -8.283 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.624 -2.970 -8.543 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.885 -3.840 -7.044 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.897 -5.853 -8.123 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.101 -5.301 -9.270 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.269 -3.929 -11.165 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.629 -4.246 -11.742 1.00 0.00 H new ATOM 345 N CYS A 27 -4.853 -1.447 -6.441 1.00 0.00 N ATOM 346 CA CYS A 27 -5.161 -0.862 -5.108 1.00 0.00 C ATOM 347 C CYS A 27 -5.529 0.615 -5.288 1.00 0.00 C ATOM 348 O CYS A 27 -5.035 1.282 -6.174 1.00 0.00 O ATOM 349 CB CYS A 27 -3.926 -1.042 -4.193 1.00 0.00 C ATOM 350 SG CYS A 27 -3.443 0.509 -3.372 1.00 0.00 S ATOM 0 H CYS A 27 -4.491 -0.789 -7.131 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.008 -1.365 -4.641 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.143 -1.798 -3.438 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.089 -1.413 -4.785 1.00 0.00 H new ATOM 355 N GLY A 28 -6.383 1.131 -4.447 1.00 0.00 N ATOM 356 CA GLY A 28 -6.770 2.561 -4.565 1.00 0.00 C ATOM 357 C GLY A 28 -5.820 3.393 -3.722 1.00 0.00 C ATOM 358 O GLY A 28 -5.517 4.528 -4.037 1.00 0.00 O ATOM 0 H GLY A 28 -6.829 0.622 -3.684 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.728 2.879 -5.607 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.797 2.704 -4.229 1.00 0.00 H new ATOM 362 N GLU A 29 -5.349 2.838 -2.648 1.00 0.00 N ATOM 363 CA GLU A 29 -4.420 3.593 -1.778 1.00 0.00 C ATOM 364 C GLU A 29 -3.437 2.625 -1.114 1.00 0.00 C ATOM 365 O GLU A 29 -3.766 1.488 -0.835 1.00 0.00 O ATOM 366 CB GLU A 29 -5.238 4.318 -0.721 1.00 0.00 C ATOM 367 CG GLU A 29 -5.822 3.299 0.256 1.00 0.00 C ATOM 368 CD GLU A 29 -5.026 3.329 1.562 1.00 0.00 C ATOM 369 OE1 GLU A 29 -5.234 4.245 2.340 1.00 0.00 O ATOM 370 OE2 GLU A 29 -4.221 2.435 1.763 1.00 0.00 O ATOM 0 H GLU A 29 -5.568 1.892 -2.335 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.852 4.315 -2.365 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.611 5.032 -0.187 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.039 4.887 -1.192 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.870 3.526 0.451 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.788 2.301 -0.180 1.00 0.00 H new ATOM 377 N GLY A 30 -2.234 3.061 -0.853 1.00 0.00 N ATOM 378 CA GLY A 30 -1.243 2.156 -0.205 1.00 0.00 C ATOM 379 C GLY A 30 0.174 2.694 -0.426 1.00 0.00 C ATOM 380 O GLY A 30 0.407 3.533 -1.273 1.00 0.00 O ATOM 0 H GLY A 30 -1.896 4.001 -1.060 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.450 2.080 0.862 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.329 1.151 -0.619 1.00 0.00 H new ATOM 384 N LEU A 31 1.122 2.214 0.333 1.00 0.00 N ATOM 385 CA LEU A 31 2.525 2.692 0.173 1.00 0.00 C ATOM 386 C LEU A 31 3.083 2.209 -1.166 1.00 0.00 C ATOM 387 O LEU A 31 3.895 2.867 -1.786 1.00 0.00 O ATOM 388 CB LEU A 31 3.384 2.132 1.310 1.00 0.00 C ATOM 389 CG LEU A 31 3.455 3.148 2.451 1.00 0.00 C ATOM 390 CD1 LEU A 31 4.338 4.324 2.032 1.00 0.00 C ATOM 391 CD2 LEU A 31 2.046 3.655 2.766 1.00 0.00 C ATOM 0 H LEU A 31 0.985 1.510 1.058 1.00 0.00 H new ATOM 0 HA LEU A 31 2.541 3.782 0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.961 1.195 1.671 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.387 1.909 0.945 1.00 0.00 H new ATOM 0 HG LEU A 31 3.879 2.674 3.336 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.389 5.048 2.845 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.341 3.963 1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.914 4.800 1.148 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.093 4.379 3.579 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.624 4.130 1.881 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.416 2.817 3.063 1.00 0.00 H new ATOM 403 N CYS A 32 2.658 1.061 -1.613 1.00 0.00 N ATOM 404 CA CYS A 32 3.167 0.529 -2.908 1.00 0.00 C ATOM 405 C CYS A 32 2.071 0.645 -3.969 1.00 0.00 C ATOM 406 O CYS A 32 1.825 -0.276 -4.722 1.00 0.00 O ATOM 407 CB CYS A 32 3.559 -0.945 -2.745 1.00 0.00 C ATOM 408 SG CYS A 32 4.123 -1.256 -1.050 1.00 0.00 S ATOM 0 H CYS A 32 1.979 0.467 -1.137 1.00 0.00 H new ATOM 0 HA CYS A 32 4.041 1.104 -3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.706 -1.584 -2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.349 -1.200 -3.452 1.00 0.00 H new ATOM 413 N CYS A 33 1.405 1.767 -4.032 1.00 0.00 N ATOM 414 CA CYS A 33 0.322 1.928 -5.042 1.00 0.00 C ATOM 415 C CYS A 33 0.580 3.175 -5.893 1.00 0.00 C ATOM 416 O CYS A 33 0.288 4.285 -5.492 1.00 0.00 O ATOM 417 CB CYS A 33 -1.026 2.068 -4.331 1.00 0.00 C ATOM 418 SG CYS A 33 -1.424 0.521 -3.476 1.00 0.00 S ATOM 0 H CYS A 33 1.564 2.575 -3.430 1.00 0.00 H new ATOM 0 HA CYS A 33 0.306 1.050 -5.688 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.989 2.891 -3.617 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.807 2.308 -5.053 1.00 0.00 H new ATOM 423 N GLU A 34 1.111 2.999 -7.073 1.00 0.00 N ATOM 424 CA GLU A 34 1.372 4.169 -7.960 1.00 0.00 C ATOM 425 C GLU A 34 0.420 4.096 -9.154 1.00 0.00 C ATOM 426 O GLU A 34 0.296 3.070 -9.793 1.00 0.00 O ATOM 427 CB GLU A 34 2.821 4.127 -8.455 1.00 0.00 C ATOM 428 CG GLU A 34 3.770 4.406 -7.288 1.00 0.00 C ATOM 429 CD GLU A 34 5.169 4.711 -7.830 1.00 0.00 C ATOM 430 OE1 GLU A 34 5.419 4.391 -8.980 1.00 0.00 O ATOM 431 OE2 GLU A 34 5.965 5.260 -7.085 1.00 0.00 O ATOM 0 H GLU A 34 1.376 2.094 -7.462 1.00 0.00 H new ATOM 0 HA GLU A 34 1.212 5.097 -7.410 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.039 3.151 -8.889 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.969 4.867 -9.242 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.404 5.248 -6.701 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.806 3.545 -6.621 1.00 0.00 H new ATOM 438 N GLN A 35 -0.267 5.163 -9.456 1.00 0.00 N ATOM 439 CA GLN A 35 -1.218 5.122 -10.601 1.00 0.00 C ATOM 440 C GLN A 35 -2.275 4.056 -10.309 1.00 0.00 C ATOM 441 O GLN A 35 -2.919 3.539 -11.198 1.00 0.00 O ATOM 442 CB GLN A 35 -0.461 4.763 -11.884 1.00 0.00 C ATOM 443 CG GLN A 35 -1.241 5.266 -13.102 1.00 0.00 C ATOM 444 CD GLN A 35 -0.261 5.681 -14.200 1.00 0.00 C ATOM 445 OE1 GLN A 35 0.681 4.969 -14.490 1.00 0.00 O ATOM 446 NE2 GLN A 35 -0.441 6.812 -14.825 1.00 0.00 N ATOM 0 H GLN A 35 -0.212 6.055 -8.964 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.693 6.094 -10.733 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.534 5.209 -11.868 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -0.325 3.683 -11.948 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -1.906 4.484 -13.470 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.869 6.112 -12.821 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.231 7.409 -14.582 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.209 7.099 -15.557 1.00 0.00 H new ATOM 455 N CYS A 36 -2.442 3.721 -9.058 1.00 0.00 N ATOM 456 CA CYS A 36 -3.442 2.683 -8.682 1.00 0.00 C ATOM 457 C CYS A 36 -2.946 1.313 -9.140 1.00 0.00 C ATOM 458 O CYS A 36 -3.691 0.514 -9.672 1.00 0.00 O ATOM 459 CB CYS A 36 -4.788 2.988 -9.336 1.00 0.00 C ATOM 460 SG CYS A 36 -6.078 2.946 -8.069 1.00 0.00 S ATOM 0 H CYS A 36 -1.925 4.125 -8.277 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.569 2.683 -7.599 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.761 3.967 -9.814 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.002 2.258 -10.116 1.00 0.00 H new ATOM 465 N LYS A 37 -1.690 1.036 -8.931 1.00 0.00 N ATOM 466 CA LYS A 37 -1.133 -0.281 -9.345 1.00 0.00 C ATOM 467 C LYS A 37 -0.088 -0.720 -8.316 1.00 0.00 C ATOM 468 O LYS A 37 0.377 0.070 -7.521 1.00 0.00 O ATOM 469 CB LYS A 37 -0.477 -0.150 -10.720 1.00 0.00 C ATOM 470 CG LYS A 37 -1.115 -1.148 -11.688 1.00 0.00 C ATOM 471 CD LYS A 37 -2.156 -0.431 -12.550 1.00 0.00 C ATOM 472 CE LYS A 37 -1.548 -0.100 -13.915 1.00 0.00 C ATOM 473 NZ LYS A 37 -2.349 -0.751 -14.989 1.00 0.00 N ATOM 0 H LYS A 37 -1.022 1.668 -8.489 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.931 -1.021 -9.400 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.597 0.866 -11.097 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.594 -0.336 -10.643 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.350 -1.596 -12.321 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.584 -1.960 -11.133 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.036 -1.061 -12.675 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.486 0.483 -12.056 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.530 0.980 -14.064 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.515 -0.445 -13.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.935 -0.525 -15.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.344 -1.782 -14.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.328 -0.401 -14.953 1.00 0.00 H new ATOM 487 N PHE A 38 0.282 -1.971 -8.317 1.00 0.00 N ATOM 488 CA PHE A 38 1.292 -2.443 -7.328 1.00 0.00 C ATOM 489 C PHE A 38 2.692 -2.032 -7.780 1.00 0.00 C ATOM 490 O PHE A 38 3.191 -2.502 -8.784 1.00 0.00 O ATOM 491 CB PHE A 38 1.239 -3.968 -7.219 1.00 0.00 C ATOM 492 CG PHE A 38 0.047 -4.391 -6.395 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.297 -3.683 -5.236 1.00 0.00 C ATOM 494 CD2 PHE A 38 -0.712 -5.502 -6.786 1.00 0.00 C ATOM 495 CE1 PHE A 38 -1.398 -4.084 -4.473 1.00 0.00 C ATOM 496 CE2 PHE A 38 -1.814 -5.901 -6.021 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.157 -5.192 -4.864 1.00 0.00 C ATOM 0 H PHE A 38 -0.069 -2.684 -8.956 1.00 0.00 H new ATOM 0 HA PHE A 38 1.069 -1.995 -6.360 1.00 0.00 H new ATOM 0 HB2 PHE A 38 1.177 -4.409 -8.214 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.156 -4.339 -6.762 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.288 -2.828 -4.932 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.447 -6.050 -7.678 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.663 -3.537 -3.580 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.400 -6.756 -6.324 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.007 -5.500 -4.273 1.00 0.00 H new ATOM 507 N SER A 39 3.339 -1.173 -7.042 1.00 0.00 N ATOM 508 CA SER A 39 4.714 -0.760 -7.431 1.00 0.00 C ATOM 509 C SER A 39 5.601 -2.003 -7.455 1.00 0.00 C ATOM 510 O SER A 39 5.126 -3.113 -7.315 1.00 0.00 O ATOM 511 CB SER A 39 5.262 0.235 -6.405 1.00 0.00 C ATOM 512 OG SER A 39 4.466 1.411 -6.418 1.00 0.00 O ATOM 0 H SER A 39 2.977 -0.742 -6.191 1.00 0.00 H new ATOM 0 HA SER A 39 4.699 -0.287 -8.413 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.256 -0.211 -5.410 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.298 0.481 -6.638 1.00 0.00 H new ATOM 0 HG SER A 39 4.532 1.860 -5.549 1.00 0.00 H new ATOM 518 N ARG A 40 6.881 -1.838 -7.618 1.00 0.00 N ATOM 519 CA ARG A 40 7.776 -3.027 -7.633 1.00 0.00 C ATOM 520 C ARG A 40 8.388 -3.202 -6.242 1.00 0.00 C ATOM 521 O ARG A 40 8.337 -2.312 -5.418 1.00 0.00 O ATOM 522 CB ARG A 40 8.891 -2.825 -8.664 1.00 0.00 C ATOM 523 CG ARG A 40 9.476 -1.419 -8.516 1.00 0.00 C ATOM 524 CD ARG A 40 10.854 -1.365 -9.179 1.00 0.00 C ATOM 525 NE ARG A 40 10.791 -0.489 -10.383 1.00 0.00 N ATOM 526 CZ ARG A 40 11.078 0.779 -10.281 1.00 0.00 C ATOM 527 NH1 ARG A 40 10.337 1.557 -9.539 1.00 0.00 N ATOM 528 NH2 ARG A 40 12.101 1.271 -10.922 1.00 0.00 N ATOM 0 H ARG A 40 7.345 -0.938 -7.741 1.00 0.00 H new ATOM 0 HA ARG A 40 7.203 -3.915 -7.901 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.672 -3.572 -8.522 1.00 0.00 H new ATOM 0 HB3 ARG A 40 8.498 -2.963 -9.671 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.811 -0.687 -8.975 1.00 0.00 H new ATOM 0 HG3 ARG A 40 9.558 -1.157 -7.461 1.00 0.00 H new ATOM 0 HD2 ARG A 40 11.593 -0.982 -8.476 1.00 0.00 H new ATOM 0 HD3 ARG A 40 11.173 -2.368 -9.462 1.00 0.00 H new ATOM 0 HE ARG A 40 10.524 -0.881 -11.286 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.535 1.173 -9.040 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.560 2.549 -9.458 1.00 0.00 H new ATOM 0 HH21 ARG A 40 12.678 0.664 -11.504 1.00 0.00 H new ATOM 0 HH22 ARG A 40 12.324 2.263 -10.841 1.00 0.00 H new ATOM 542 N ALA A 41 8.965 -4.339 -5.971 1.00 0.00 N ATOM 543 CA ALA A 41 9.574 -4.557 -4.630 1.00 0.00 C ATOM 544 C ALA A 41 10.824 -3.692 -4.502 1.00 0.00 C ATOM 545 O ALA A 41 11.298 -3.126 -5.466 1.00 0.00 O ATOM 546 CB ALA A 41 9.950 -6.032 -4.469 1.00 0.00 C ATOM 0 H ALA A 41 9.041 -5.124 -6.618 1.00 0.00 H new ATOM 0 HA ALA A 41 8.859 -4.284 -3.854 1.00 0.00 H new ATOM 0 HB1 ALA A 41 10.396 -6.189 -3.487 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.056 -6.648 -4.564 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.667 -6.311 -5.241 1.00 0.00 H new ATOM 552 N GLY A 42 11.354 -3.571 -3.319 1.00 0.00 N ATOM 553 CA GLY A 42 12.563 -2.726 -3.143 1.00 0.00 C ATOM 554 C GLY A 42 12.144 -1.256 -3.184 1.00 0.00 C ATOM 555 O GLY A 42 12.927 -0.391 -3.522 1.00 0.00 O ATOM 0 H GLY A 42 11.004 -4.018 -2.471 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.049 -2.954 -2.194 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.288 -2.934 -3.930 1.00 0.00 H new ATOM 559 N LYS A 43 10.910 -0.959 -2.850 1.00 0.00 N ATOM 560 CA LYS A 43 10.468 0.471 -2.892 1.00 0.00 C ATOM 561 C LYS A 43 10.470 1.060 -1.472 1.00 0.00 C ATOM 562 O LYS A 43 9.811 0.566 -0.579 1.00 0.00 O ATOM 563 CB LYS A 43 9.069 0.563 -3.544 1.00 0.00 C ATOM 564 CG LYS A 43 8.058 1.274 -2.627 1.00 0.00 C ATOM 565 CD LYS A 43 8.434 2.750 -2.497 1.00 0.00 C ATOM 566 CE LYS A 43 7.365 3.609 -3.178 1.00 0.00 C ATOM 567 NZ LYS A 43 7.232 4.903 -2.452 1.00 0.00 N ATOM 0 H LYS A 43 10.202 -1.631 -2.555 1.00 0.00 H new ATOM 0 HA LYS A 43 11.162 1.055 -3.496 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.143 1.100 -4.489 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.709 -0.440 -3.775 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.052 1.179 -3.035 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.049 0.803 -1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.520 3.023 -1.445 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.407 2.930 -2.954 1.00 0.00 H new ATOM 0 HE2 LYS A 43 7.636 3.789 -4.218 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.410 3.083 -3.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.506 5.487 -2.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.955 4.721 -1.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.142 5.405 -2.468 1.00 0.00 H new ATOM 581 N ILE A 44 11.206 2.120 -1.264 1.00 0.00 N ATOM 582 CA ILE A 44 11.253 2.747 0.089 1.00 0.00 C ATOM 583 C ILE A 44 9.846 3.190 0.498 1.00 0.00 C ATOM 584 O ILE A 44 9.450 4.317 0.279 1.00 0.00 O ATOM 585 CB ILE A 44 12.182 3.963 0.057 1.00 0.00 C ATOM 586 CG1 ILE A 44 12.037 4.755 1.359 1.00 0.00 C ATOM 587 CG2 ILE A 44 11.809 4.859 -1.122 1.00 0.00 C ATOM 588 CD1 ILE A 44 12.650 3.960 2.511 1.00 0.00 C ATOM 0 H ILE A 44 11.777 2.579 -1.974 1.00 0.00 H new ATOM 0 HA ILE A 44 11.629 2.022 0.811 1.00 0.00 H new ATOM 0 HB ILE A 44 13.213 3.626 -0.051 1.00 0.00 H new ATOM 0 HG12 ILE A 44 12.532 5.721 1.266 1.00 0.00 H new ATOM 0 HG13 ILE A 44 10.984 4.954 1.560 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.471 5.725 -1.145 1.00 0.00 H new ATOM 0 HG22 ILE A 44 11.912 4.299 -2.051 1.00 0.00 H new ATOM 0 HG23 ILE A 44 10.777 5.193 -1.013 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.547 4.524 3.438 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.135 3.004 2.608 1.00 0.00 H new ATOM 0 HD13 ILE A 44 13.707 3.784 2.310 1.00 0.00 H new ATOM 600 N CYS A 45 9.092 2.311 1.097 1.00 0.00 N ATOM 601 CA CYS A 45 7.714 2.677 1.529 1.00 0.00 C ATOM 602 C CYS A 45 7.796 3.626 2.722 1.00 0.00 C ATOM 603 O CYS A 45 7.033 4.563 2.844 1.00 0.00 O ATOM 604 CB CYS A 45 6.970 1.413 1.952 1.00 0.00 C ATOM 605 SG CYS A 45 7.996 0.477 3.114 1.00 0.00 S ATOM 0 H CYS A 45 9.371 1.353 1.307 1.00 0.00 H new ATOM 0 HA CYS A 45 7.188 3.161 0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 45 6.020 1.675 2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.740 0.803 1.079 1.00 0.00 H new ATOM 610 N ARG A 46 8.718 3.377 3.605 1.00 0.00 N ATOM 611 CA ARG A 46 8.862 4.247 4.805 1.00 0.00 C ATOM 612 C ARG A 46 10.258 4.061 5.405 1.00 0.00 C ATOM 613 O ARG A 46 11.010 3.200 4.995 1.00 0.00 O ATOM 614 CB ARG A 46 7.810 3.853 5.842 1.00 0.00 C ATOM 615 CG ARG A 46 6.749 4.952 5.938 1.00 0.00 C ATOM 616 CD ARG A 46 6.291 5.090 7.390 1.00 0.00 C ATOM 617 NE ARG A 46 4.805 5.193 7.436 1.00 0.00 N ATOM 618 CZ ARG A 46 4.227 6.363 7.382 1.00 0.00 C ATOM 619 NH1 ARG A 46 4.221 7.038 6.267 1.00 0.00 N ATOM 620 NH2 ARG A 46 3.655 6.857 8.445 1.00 0.00 N ATOM 0 H ARG A 46 9.382 2.605 3.549 1.00 0.00 H new ATOM 0 HA ARG A 46 8.724 5.290 4.519 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.345 2.908 5.562 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.281 3.702 6.813 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.156 5.898 5.582 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.900 4.710 5.299 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.624 4.230 7.971 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.741 5.974 7.842 1.00 0.00 H new ATOM 0 HE ARG A 46 4.238 4.348 7.510 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.668 6.653 5.435 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.769 7.952 6.226 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.659 6.330 9.318 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.204 7.771 8.403 1.00 0.00 H new ATOM 634 N ILE A 47 10.608 4.859 6.376 1.00 0.00 N ATOM 635 CA ILE A 47 11.953 4.721 7.003 1.00 0.00 C ATOM 636 C ILE A 47 11.832 3.892 8.285 1.00 0.00 C ATOM 637 O ILE A 47 10.766 3.767 8.854 1.00 0.00 O ATOM 638 CB ILE A 47 12.506 6.111 7.336 1.00 0.00 C ATOM 639 CG1 ILE A 47 14.010 6.011 7.603 1.00 0.00 C ATOM 640 CG2 ILE A 47 11.804 6.665 8.578 1.00 0.00 C ATOM 641 CD1 ILE A 47 14.735 7.145 6.876 1.00 0.00 C ATOM 0 H ILE A 47 10.022 5.599 6.762 1.00 0.00 H new ATOM 0 HA ILE A 47 12.631 4.221 6.311 1.00 0.00 H new ATOM 0 HB ILE A 47 12.327 6.780 6.494 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.204 6.069 8.674 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.387 5.047 7.262 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.201 7.653 8.810 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.733 6.740 8.388 1.00 0.00 H new ATOM 0 HG23 ILE A 47 11.977 5.997 9.422 1.00 0.00 H new ATOM 0 HD11 ILE A 47 15.806 7.073 7.066 1.00 0.00 H new ATOM 0 HD12 ILE A 47 14.551 7.067 5.805 1.00 0.00 H new ATOM 0 HD13 ILE A 47 14.365 8.104 7.238 1.00 0.00 H new ATOM 653 N ALA A 48 12.915 3.324 8.745 1.00 0.00 N ATOM 654 CA ALA A 48 12.854 2.506 9.990 1.00 0.00 C ATOM 655 C ALA A 48 13.237 3.375 11.190 1.00 0.00 C ATOM 656 O ALA A 48 14.096 4.228 11.102 1.00 0.00 O ATOM 657 CB ALA A 48 13.829 1.332 9.879 1.00 0.00 C ATOM 0 H ALA A 48 13.837 3.391 8.313 1.00 0.00 H new ATOM 0 HA ALA A 48 11.842 2.125 10.125 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.784 0.734 10.789 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.557 0.713 9.024 1.00 0.00 H new ATOM 0 HB3 ALA A 48 14.842 1.712 9.744 1.00 0.00 H new ATOM 663 N ARG A 49 12.602 3.165 12.311 1.00 0.00 N ATOM 664 CA ARG A 49 12.927 3.979 13.518 1.00 0.00 C ATOM 665 C ARG A 49 13.940 3.229 14.383 1.00 0.00 C ATOM 666 O ARG A 49 13.657 2.175 14.916 1.00 0.00 O ATOM 667 CB ARG A 49 11.649 4.226 14.323 1.00 0.00 C ATOM 668 CG ARG A 49 10.620 4.935 13.440 1.00 0.00 C ATOM 669 CD ARG A 49 9.255 4.267 13.609 1.00 0.00 C ATOM 670 NE ARG A 49 8.451 5.027 14.608 1.00 0.00 N ATOM 671 CZ ARG A 49 7.653 5.982 14.213 1.00 0.00 C ATOM 672 NH1 ARG A 49 6.775 5.751 13.275 1.00 0.00 N ATOM 673 NH2 ARG A 49 7.731 7.165 14.757 1.00 0.00 N ATOM 0 H ARG A 49 11.872 2.465 12.444 1.00 0.00 H new ATOM 0 HA ARG A 49 13.353 4.934 13.210 1.00 0.00 H new ATOM 0 HB2 ARG A 49 11.245 3.280 14.683 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.871 4.833 15.201 1.00 0.00 H new ATOM 0 HG2 ARG A 49 10.557 5.989 13.711 1.00 0.00 H new ATOM 0 HG3 ARG A 49 10.930 4.893 12.396 1.00 0.00 H new ATOM 0 HD2 ARG A 49 8.732 4.236 12.653 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.381 3.235 13.937 1.00 0.00 H new ATOM 0 HE ARG A 49 8.524 4.801 15.600 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.713 4.825 12.851 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.151 6.496 12.966 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.416 7.344 15.491 1.00 0.00 H new ATOM 0 HH22 ARG A 49 7.107 7.911 14.448 1.00 0.00 H new ATOM 687 N GLY A 50 15.122 3.764 14.528 1.00 0.00 N ATOM 688 CA GLY A 50 16.152 3.081 15.359 1.00 0.00 C ATOM 689 C GLY A 50 17.532 3.291 14.733 1.00 0.00 C ATOM 690 O GLY A 50 18.143 4.329 14.885 1.00 0.00 O ATOM 0 H GLY A 50 15.418 4.644 14.107 1.00 0.00 H new ATOM 0 HA2 GLY A 50 16.137 3.477 16.374 1.00 0.00 H new ATOM 0 HA3 GLY A 50 15.931 2.016 15.429 1.00 0.00 H new ATOM 694 N ASP A 51 18.025 2.309 14.033 1.00 0.00 N ATOM 695 CA ASP A 51 19.365 2.445 13.394 1.00 0.00 C ATOM 696 C ASP A 51 19.690 1.168 12.615 1.00 0.00 C ATOM 697 O ASP A 51 20.709 0.541 12.831 1.00 0.00 O ATOM 698 CB ASP A 51 20.425 2.666 14.475 1.00 0.00 C ATOM 699 CG ASP A 51 21.302 3.861 14.094 1.00 0.00 C ATOM 700 OD1 ASP A 51 20.839 4.980 14.235 1.00 0.00 O ATOM 701 OD2 ASP A 51 22.423 3.635 13.667 1.00 0.00 O ATOM 0 H ASP A 51 17.558 1.416 13.875 1.00 0.00 H new ATOM 0 HA ASP A 51 19.358 3.295 12.712 1.00 0.00 H new ATOM 0 HB2 ASP A 51 19.946 2.845 15.438 1.00 0.00 H new ATOM 0 HB3 ASP A 51 21.038 1.772 14.586 1.00 0.00 H new ATOM 706 N TRP A 52 18.835 0.779 11.710 1.00 0.00 N ATOM 707 CA TRP A 52 19.099 -0.457 10.917 1.00 0.00 C ATOM 708 C TRP A 52 19.010 -0.134 9.425 1.00 0.00 C ATOM 709 O TRP A 52 19.981 0.250 8.803 1.00 0.00 O ATOM 710 CB TRP A 52 18.081 -1.554 11.275 1.00 0.00 C ATOM 711 CG TRP A 52 16.947 -0.982 12.073 1.00 0.00 C ATOM 712 CD1 TRP A 52 15.974 -0.179 11.582 1.00 0.00 C ATOM 713 CD2 TRP A 52 16.655 -1.158 13.490 1.00 0.00 C ATOM 714 NE1 TRP A 52 15.105 0.146 12.607 1.00 0.00 N ATOM 715 CE2 TRP A 52 15.482 -0.432 13.802 1.00 0.00 C ATOM 716 CE3 TRP A 52 17.287 -1.871 14.524 1.00 0.00 C ATOM 717 CZ2 TRP A 52 14.955 -0.413 15.094 1.00 0.00 C ATOM 718 CZ3 TRP A 52 16.760 -1.854 15.826 1.00 0.00 C ATOM 719 CH2 TRP A 52 15.596 -1.126 16.110 1.00 0.00 C ATOM 0 H TRP A 52 17.965 1.262 11.485 1.00 0.00 H new ATOM 0 HA TRP A 52 20.099 -0.821 11.153 1.00 0.00 H new ATOM 0 HB2 TRP A 52 17.697 -2.012 10.364 1.00 0.00 H new ATOM 0 HB3 TRP A 52 18.573 -2.342 11.845 1.00 0.00 H new ATOM 0 HD1 TRP A 52 15.890 0.153 10.558 1.00 0.00 H new ATOM 0 HE1 TRP A 52 14.284 0.741 12.494 1.00 0.00 H new ATOM 0 HE3 TRP A 52 18.184 -2.436 14.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 14.058 0.149 15.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 17.254 -2.405 16.613 1.00 0.00 H new ATOM 0 HH2 TRP A 52 15.195 -1.116 17.113 1.00 0.00 H new ATOM 730 N ASN A 53 17.856 -0.284 8.845 1.00 0.00 N ATOM 731 CA ASN A 53 17.704 0.014 7.394 1.00 0.00 C ATOM 732 C ASN A 53 16.395 0.774 7.163 1.00 0.00 C ATOM 733 O ASN A 53 15.804 1.304 8.083 1.00 0.00 O ATOM 734 CB ASN A 53 17.682 -1.295 6.603 1.00 0.00 C ATOM 735 CG ASN A 53 18.947 -2.101 6.913 1.00 0.00 C ATOM 736 OD1 ASN A 53 19.081 -2.654 7.987 1.00 0.00 O ATOM 737 ND2 ASN A 53 19.887 -2.191 6.011 1.00 0.00 N ATOM 0 H ASN A 53 17.007 -0.601 9.313 1.00 0.00 H new ATOM 0 HA ASN A 53 18.542 0.625 7.059 1.00 0.00 H new ATOM 0 HB2 ASN A 53 16.796 -1.874 6.863 1.00 0.00 H new ATOM 0 HB3 ASN A 53 17.624 -1.086 5.535 1.00 0.00 H new ATOM 0 HD21 ASN A 53 20.733 -2.725 6.208 1.00 0.00 H new ATOM 0 HD22 ASN A 53 19.775 -1.727 5.110 1.00 0.00 H new ATOM 744 N ASP A 54 15.938 0.832 5.941 1.00 0.00 N ATOM 745 CA ASP A 54 14.668 1.557 5.650 1.00 0.00 C ATOM 746 C ASP A 54 13.534 0.545 5.463 1.00 0.00 C ATOM 747 O ASP A 54 13.533 -0.514 6.057 1.00 0.00 O ATOM 748 CB ASP A 54 14.836 2.381 4.372 1.00 0.00 C ATOM 749 CG ASP A 54 16.123 3.202 4.461 1.00 0.00 C ATOM 750 OD1 ASP A 54 16.774 3.137 5.491 1.00 0.00 O ATOM 751 OD2 ASP A 54 16.437 3.884 3.499 1.00 0.00 O ATOM 0 H ASP A 54 16.390 0.408 5.131 1.00 0.00 H new ATOM 0 HA ASP A 54 14.427 2.220 6.481 1.00 0.00 H new ATOM 0 HB2 ASP A 54 14.871 1.723 3.504 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.979 3.041 4.237 1.00 0.00 H new ATOM 756 N ASP A 55 12.572 0.859 4.638 1.00 0.00 N ATOM 757 CA ASP A 55 11.446 -0.092 4.415 1.00 0.00 C ATOM 758 C ASP A 55 11.179 -0.209 2.913 1.00 0.00 C ATOM 759 O ASP A 55 10.811 0.747 2.260 1.00 0.00 O ATOM 760 CB ASP A 55 10.192 0.421 5.128 1.00 0.00 C ATOM 761 CG ASP A 55 10.506 0.650 6.609 1.00 0.00 C ATOM 762 OD1 ASP A 55 11.186 1.617 6.907 1.00 0.00 O ATOM 763 OD2 ASP A 55 10.060 -0.147 7.418 1.00 0.00 O ATOM 0 H ASP A 55 12.517 1.730 4.110 1.00 0.00 H new ATOM 0 HA ASP A 55 11.706 -1.072 4.815 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.854 1.350 4.669 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.381 -0.300 5.024 1.00 0.00 H new ATOM 768 N ARG A 56 11.380 -1.374 2.357 1.00 0.00 N ATOM 769 CA ARG A 56 11.157 -1.554 0.894 1.00 0.00 C ATOM 770 C ARG A 56 9.803 -2.214 0.636 1.00 0.00 C ATOM 771 O ARG A 56 9.424 -3.159 1.300 1.00 0.00 O ATOM 772 CB ARG A 56 12.261 -2.442 0.322 1.00 0.00 C ATOM 773 CG ARG A 56 13.608 -1.724 0.435 1.00 0.00 C ATOM 774 CD ARG A 56 13.669 -0.583 -0.582 1.00 0.00 C ATOM 775 NE ARG A 56 14.072 0.677 0.107 1.00 0.00 N ATOM 776 CZ ARG A 56 15.336 0.949 0.286 1.00 0.00 C ATOM 777 NH1 ARG A 56 16.115 0.080 0.869 1.00 0.00 N ATOM 778 NH2 ARG A 56 15.820 2.093 -0.115 1.00 0.00 N ATOM 0 H ARG A 56 11.689 -2.209 2.854 1.00 0.00 H new ATOM 0 HA ARG A 56 11.172 -0.576 0.414 1.00 0.00 H new ATOM 0 HB2 ARG A 56 12.296 -3.389 0.861 1.00 0.00 H new ATOM 0 HB3 ARG A 56 12.049 -2.677 -0.721 1.00 0.00 H new ATOM 0 HG2 ARG A 56 13.739 -1.333 1.444 1.00 0.00 H new ATOM 0 HG3 ARG A 56 14.422 -2.427 0.257 1.00 0.00 H new ATOM 0 HD2 ARG A 56 14.382 -0.823 -1.371 1.00 0.00 H new ATOM 0 HD3 ARG A 56 12.697 -0.454 -1.059 1.00 0.00 H new ATOM 0 HE ARG A 56 13.359 1.327 0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 56 15.736 -0.813 1.185 1.00 0.00 H new ATOM 0 HH12 ARG A 56 17.103 0.293 1.008 1.00 0.00 H new ATOM 0 HH21 ARG A 56 15.211 2.774 -0.568 1.00 0.00 H new ATOM 0 HH22 ARG A 56 16.808 2.306 0.025 1.00 0.00 H new ATOM 792 N CYS A 57 9.080 -1.736 -0.341 1.00 0.00 N ATOM 793 CA CYS A 57 7.763 -2.350 -0.661 1.00 0.00 C ATOM 794 C CYS A 57 8.005 -3.747 -1.213 1.00 0.00 C ATOM 795 O CYS A 57 9.033 -4.003 -1.815 1.00 0.00 O ATOM 796 CB CYS A 57 7.047 -1.528 -1.732 1.00 0.00 C ATOM 797 SG CYS A 57 5.923 -0.348 -0.950 1.00 0.00 S ATOM 0 H CYS A 57 9.346 -0.947 -0.930 1.00 0.00 H new ATOM 0 HA CYS A 57 7.151 -2.384 0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.776 -0.998 -2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.491 -2.188 -2.398 1.00 0.00 H new ATOM 802 N THR A 58 7.068 -4.639 -1.026 1.00 0.00 N ATOM 803 CA THR A 58 7.228 -6.026 -1.546 1.00 0.00 C ATOM 804 C THR A 58 7.115 -6.010 -3.070 1.00 0.00 C ATOM 805 O THR A 58 7.621 -6.883 -3.749 1.00 0.00 O ATOM 806 CB THR A 58 6.130 -6.919 -0.964 1.00 0.00 C ATOM 807 OG1 THR A 58 5.239 -6.128 -0.189 1.00 0.00 O ATOM 808 CG2 THR A 58 6.761 -7.995 -0.078 1.00 0.00 C ATOM 0 H THR A 58 6.193 -4.463 -0.532 1.00 0.00 H new ATOM 0 HA THR A 58 8.204 -6.415 -1.255 1.00 0.00 H new ATOM 0 HB THR A 58 5.581 -7.396 -1.776 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.543 -6.701 0.196 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.978 -8.630 0.336 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.444 -8.602 -0.673 1.00 0.00 H new ATOM 0 HG23 THR A 58 7.311 -7.521 0.735 1.00 0.00 H new ATOM 816 N GLY A 59 6.457 -5.023 -3.614 1.00 0.00 N ATOM 817 CA GLY A 59 6.312 -4.952 -5.094 1.00 0.00 C ATOM 818 C GLY A 59 4.990 -5.599 -5.511 1.00 0.00 C ATOM 819 O GLY A 59 4.525 -5.424 -6.620 1.00 0.00 O ATOM 0 H GLY A 59 6.014 -4.263 -3.097 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.340 -3.913 -5.423 1.00 0.00 H new ATOM 0 HA3 GLY A 59 7.146 -5.462 -5.576 1.00 0.00 H new ATOM 823 N GLN A 60 4.381 -6.346 -4.632 1.00 0.00 N ATOM 824 CA GLN A 60 3.091 -7.006 -4.981 1.00 0.00 C ATOM 825 C GLN A 60 2.029 -6.634 -3.944 1.00 0.00 C ATOM 826 O GLN A 60 0.860 -6.919 -4.111 1.00 0.00 O ATOM 827 CB GLN A 60 3.282 -8.524 -4.988 1.00 0.00 C ATOM 828 CG GLN A 60 3.692 -8.984 -6.388 1.00 0.00 C ATOM 829 CD GLN A 60 5.078 -8.432 -6.727 1.00 0.00 C ATOM 830 OE1 GLN A 60 5.974 -8.466 -5.907 1.00 0.00 O ATOM 831 NE2 GLN A 60 5.293 -7.921 -7.908 1.00 0.00 N ATOM 0 H GLN A 60 4.720 -6.528 -3.688 1.00 0.00 H new ATOM 0 HA GLN A 60 2.769 -6.673 -5.968 1.00 0.00 H new ATOM 0 HB2 GLN A 60 4.045 -8.808 -4.263 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.358 -9.018 -4.688 1.00 0.00 H new ATOM 0 HG2 GLN A 60 3.702 -10.073 -6.435 1.00 0.00 H new ATOM 0 HG3 GLN A 60 2.963 -8.640 -7.122 1.00 0.00 H new ATOM 0 HE21 GLN A 60 4.541 -7.893 -8.596 1.00 0.00 H new ATOM 0 HE22 GLN A 60 6.214 -7.550 -8.143 1.00 0.00 H new ATOM 840 N SER A 61 2.423 -6.002 -2.872 1.00 0.00 N ATOM 841 CA SER A 61 1.429 -5.621 -1.828 1.00 0.00 C ATOM 842 C SER A 61 1.213 -4.107 -1.848 1.00 0.00 C ATOM 843 O SER A 61 2.151 -3.336 -1.806 1.00 0.00 O ATOM 844 CB SER A 61 1.947 -6.040 -0.452 1.00 0.00 C ATOM 845 OG SER A 61 2.364 -7.398 -0.499 1.00 0.00 O ATOM 0 H SER A 61 3.387 -5.734 -2.674 1.00 0.00 H new ATOM 0 HA SER A 61 0.484 -6.124 -2.032 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.780 -5.402 -0.155 1.00 0.00 H new ATOM 0 HB3 SER A 61 1.165 -5.914 0.297 1.00 0.00 H new ATOM 0 HG SER A 61 2.698 -7.668 0.382 1.00 0.00 H new ATOM 851 N ALA A 62 -0.019 -3.674 -1.904 1.00 0.00 N ATOM 852 CA ALA A 62 -0.292 -2.208 -1.920 1.00 0.00 C ATOM 853 C ALA A 62 0.362 -1.565 -0.699 1.00 0.00 C ATOM 854 O ALA A 62 1.055 -0.573 -0.804 1.00 0.00 O ATOM 855 CB ALA A 62 -1.800 -1.966 -1.871 1.00 0.00 C ATOM 0 H ALA A 62 -0.845 -4.271 -1.939 1.00 0.00 H new ATOM 0 HA ALA A 62 0.115 -1.771 -2.832 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.997 -0.894 -1.883 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.271 -2.431 -2.737 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.209 -2.400 -0.958 1.00 0.00 H new ATOM 861 N ASP A 63 0.151 -2.124 0.459 1.00 0.00 N ATOM 862 CA ASP A 63 0.764 -1.546 1.684 1.00 0.00 C ATOM 863 C ASP A 63 2.227 -1.983 1.760 1.00 0.00 C ATOM 864 O ASP A 63 2.716 -2.692 0.903 1.00 0.00 O ATOM 865 CB ASP A 63 0.016 -2.050 2.919 1.00 0.00 C ATOM 866 CG ASP A 63 -1.472 -1.715 2.787 1.00 0.00 C ATOM 867 OD1 ASP A 63 -1.986 -1.814 1.684 1.00 0.00 O ATOM 868 OD2 ASP A 63 -2.072 -1.367 3.790 1.00 0.00 O ATOM 0 H ASP A 63 -0.420 -2.956 0.609 1.00 0.00 H new ATOM 0 HA ASP A 63 0.704 -0.458 1.648 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.149 -3.127 3.024 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.425 -1.589 3.818 1.00 0.00 H new ATOM 873 N CYS A 64 2.931 -1.568 2.774 1.00 0.00 N ATOM 874 CA CYS A 64 4.361 -1.965 2.890 1.00 0.00 C ATOM 875 C CYS A 64 4.549 -2.869 4.103 1.00 0.00 C ATOM 876 O CYS A 64 4.005 -2.616 5.160 1.00 0.00 O ATOM 877 CB CYS A 64 5.229 -0.713 3.028 1.00 0.00 C ATOM 878 SG CYS A 64 6.915 -1.185 3.487 1.00 0.00 S ATOM 0 H CYS A 64 2.580 -0.973 3.525 1.00 0.00 H new ATOM 0 HA CYS A 64 4.660 -2.510 1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.239 -0.161 2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.809 -0.049 3.784 1.00 0.00 H new ATOM 883 N PRO A 65 5.322 -3.904 3.905 1.00 0.00 N ATOM 884 CA PRO A 65 5.615 -4.884 4.953 1.00 0.00 C ATOM 885 C PRO A 65 6.677 -4.341 5.914 1.00 0.00 C ATOM 886 O PRO A 65 7.351 -3.371 5.627 1.00 0.00 O ATOM 887 CB PRO A 65 6.144 -6.085 4.171 1.00 0.00 C ATOM 888 CG PRO A 65 6.647 -5.554 2.813 1.00 0.00 C ATOM 889 CD PRO A 65 5.975 -4.194 2.607 1.00 0.00 C ATOM 0 HA PRO A 65 4.751 -5.128 5.571 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.951 -6.575 4.716 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.359 -6.828 4.028 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.733 -5.455 2.812 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.389 -6.241 2.007 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.704 -3.426 2.349 1.00 0.00 H new ATOM 0 HD3 PRO A 65 5.248 -4.229 1.796 1.00 0.00 H new ATOM 897 N ARG A 66 6.828 -4.957 7.054 1.00 0.00 N ATOM 898 CA ARG A 66 7.843 -4.478 8.035 1.00 0.00 C ATOM 899 C ARG A 66 8.552 -5.679 8.663 1.00 0.00 C ATOM 900 O ARG A 66 7.934 -6.671 8.994 1.00 0.00 O ATOM 901 CB ARG A 66 7.145 -3.673 9.134 1.00 0.00 C ATOM 902 CG ARG A 66 5.961 -4.476 9.677 1.00 0.00 C ATOM 903 CD ARG A 66 5.344 -3.738 10.866 1.00 0.00 C ATOM 904 NE ARG A 66 5.767 -4.398 12.133 1.00 0.00 N ATOM 905 CZ ARG A 66 5.022 -4.300 13.201 1.00 0.00 C ATOM 906 NH1 ARG A 66 4.003 -5.099 13.362 1.00 0.00 N ATOM 907 NH2 ARG A 66 5.297 -3.402 14.106 1.00 0.00 N ATOM 0 H ARG A 66 6.292 -5.773 7.349 1.00 0.00 H new ATOM 0 HA ARG A 66 8.573 -3.849 7.525 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.846 -3.450 9.938 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.800 -2.718 8.737 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.214 -4.616 8.895 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.291 -5.468 9.984 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.660 -2.695 10.864 1.00 0.00 H new ATOM 0 HD3 ARG A 66 4.257 -3.742 10.786 1.00 0.00 H new ATOM 0 HE ARG A 66 6.639 -4.927 12.166 1.00 0.00 H new ATOM 0 HH11 ARG A 66 3.788 -5.801 12.653 1.00 0.00 H new ATOM 0 HH12 ARG A 66 3.421 -5.022 14.196 1.00 0.00 H new ATOM 0 HH21 ARG A 66 6.093 -2.777 13.979 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.716 -3.324 14.941 1.00 0.00 H new