USER MOD reduce.3.24.130724 H: found=0, std=0, add=598, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 588 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 67 CYS SG : rot 152:sc= 1.4 USER MOD Set 1.2: A 70 CYS SG : rot -46:sc= 1.28 USER MOD Set 1.3: A 72 LYS NZ :NH3+ -175:sc= 0.261 (180deg=0) USER MOD Set 1.4: A 74 TYR OH : rot 180:sc= 0.244 USER MOD Set 1.5: A 83 HIS : no HE2:sc= 0.591 K(o=4.2,f=-2.4) USER MOD Set 1.6: A 88 HIS : no HD1:sc= 0.434 K(o=4.2,f=-2.4) USER MOD Set 2.1: A 79 ASN : amide:sc= 0.105 K(o=0.21,f=-1.9) USER MOD Set 2.2: A 82 LYS NZ :NH3+ 146:sc= 0.105 (180deg=0) USER MOD Set 3.1: A 39 CYS SG : rot 149:sc= 2.65 USER MOD Set 3.2: A 42 CYS SG : rot -38:sc= 1.27 USER MOD Set 3.3: A 55 HIS : no HE2:sc= 0.85 K(o=4.8,f=-2.2) USER MOD Set 3.4: A 60 HIS : no HD1:sc= 0.00411 K(o=4.8,f=-1.7) USER MOD Set 4.1: A 12 CYS SG : rot 146:sc= 2.3 USER MOD Set 4.2: A 15 CYS SG : rot -43:sc= 1.09 USER MOD Set 4.3: A 28 HIS : no HE2:sc=-0.00405 K(o=3.4,f=-0.56) USER MOD Set 5.1: A 22 LYS NZ :NH3+ -178:sc= 0.559 (180deg=-0.0131) USER MOD Set 5.2: A 26 ASN : amide:sc= 0.469 K(o=1,f=-5.8!) USER MOD Set 6.1: A 19 SER OG : rot 100:sc= 0.423 USER MOD Set 6.2: A 24 ASN : amide:sc= 0.455 K(o=0.88,f=-0.4) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 1.13 (180deg=1.13) USER MOD Single : A 14 GLN : amide:sc=-0.00413 X(o=-0.0041,f=-0.49) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 150:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 140:sc= 0.264 USER MOD Single : A 48 SER OG : rot 180:sc= 0.0528 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HE2:sc= 0.921 K(o=0.92,f=-6.3!) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -170:sc= 0.877 (180deg=0.815) USER MOD Single : A 65 GLN : amide:sc= -0.0291 X(o=-0.029,f=-0.029) USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 71 LYS NZ :NH3+ 178:sc= 1.08 (180deg=1.07) USER MOD Single : A 73 LYS NZ :NH3+ -153:sc= 0.772 (180deg=0.383) USER MOD Single : A 75 SER OG : rot 180:sc= 0.00622 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 68 N LYS A 8 -21.465 -23.369 -1.691 1.00 0.00 N ATOM 69 CA LYS A 8 -20.822 -22.415 -0.760 1.00 0.00 C ATOM 70 C LYS A 8 -21.777 -21.284 -0.312 1.00 0.00 C ATOM 71 O LYS A 8 -21.548 -20.119 -0.650 1.00 0.00 O ATOM 72 CB LYS A 8 -19.485 -21.922 -1.343 1.00 0.00 C ATOM 73 CG LYS A 8 -18.473 -23.073 -1.500 1.00 0.00 C ATOM 74 CD LYS A 8 -17.089 -22.608 -1.977 1.00 0.00 C ATOM 75 CE LYS A 8 -17.128 -22.020 -3.393 1.00 0.00 C ATOM 76 NZ LYS A 8 -15.767 -21.647 -3.865 1.00 0.00 N ATOM 0 HA LYS A 8 -20.585 -22.940 0.166 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -19.660 -21.457 -2.313 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -19.065 -21.155 -0.693 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -18.366 -23.586 -0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -18.868 -23.800 -2.209 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -16.702 -21.859 -1.286 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -16.398 -23.450 -1.955 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -17.566 -22.746 -4.078 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -17.773 -21.141 -3.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.829 -21.253 -4.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.360 -20.936 -3.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.160 -22.491 -3.876 1.00 0.00 H new ATOM 90 N PRO A 9 -22.875 -21.612 0.398 1.00 0.00 N ATOM 91 CA PRO A 9 -23.941 -20.677 0.777 1.00 0.00 C ATOM 92 C PRO A 9 -23.506 -19.506 1.661 1.00 0.00 C ATOM 93 O PRO A 9 -24.123 -18.442 1.616 1.00 0.00 O ATOM 94 CB PRO A 9 -24.969 -21.527 1.529 1.00 0.00 C ATOM 95 CG PRO A 9 -24.231 -22.786 1.962 1.00 0.00 C ATOM 96 CD PRO A 9 -23.208 -22.953 0.852 1.00 0.00 C ATOM 0 HA PRO A 9 -24.319 -20.201 -0.127 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -25.365 -20.990 2.391 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -25.817 -21.772 0.889 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -23.759 -22.667 2.937 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -24.898 -23.645 2.034 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -22.321 -23.472 1.216 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -23.614 -23.550 0.036 1.00 0.00 H new ATOM 104 N TYR A 10 -22.461 -19.690 2.466 1.00 0.00 N ATOM 105 CA TYR A 10 -21.968 -18.668 3.389 1.00 0.00 C ATOM 106 C TYR A 10 -20.957 -17.740 2.697 1.00 0.00 C ATOM 107 O TYR A 10 -19.806 -18.123 2.489 1.00 0.00 O ATOM 108 CB TYR A 10 -21.373 -19.359 4.620 1.00 0.00 C ATOM 109 CG TYR A 10 -22.369 -20.207 5.381 1.00 0.00 C ATOM 110 CD1 TYR A 10 -22.542 -21.559 5.031 1.00 0.00 C ATOM 111 CD2 TYR A 10 -23.161 -19.637 6.396 1.00 0.00 C ATOM 112 CE1 TYR A 10 -23.487 -22.351 5.705 1.00 0.00 C ATOM 113 CE2 TYR A 10 -24.119 -20.423 7.066 1.00 0.00 C ATOM 114 CZ TYR A 10 -24.277 -21.786 6.730 1.00 0.00 C ATOM 115 OH TYR A 10 -25.203 -22.540 7.386 1.00 0.00 O ATOM 0 H TYR A 10 -21.928 -20.559 2.497 1.00 0.00 H new ATOM 0 HA TYR A 10 -22.793 -18.033 3.712 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -20.539 -19.987 4.306 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -20.967 -18.602 5.290 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -21.946 -21.990 4.241 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -23.034 -18.598 6.661 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -23.609 -23.391 5.439 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -24.733 -19.983 7.838 1.00 0.00 H new ATOM 0 HH TYR A 10 -25.654 -21.990 8.060 1.00 0.00 H new ATOM 125 N LYS A 11 -21.384 -16.524 2.335 1.00 0.00 N ATOM 126 CA LYS A 11 -20.575 -15.500 1.635 1.00 0.00 C ATOM 127 C LYS A 11 -20.039 -14.433 2.599 1.00 0.00 C ATOM 128 O LYS A 11 -20.713 -14.078 3.570 1.00 0.00 O ATOM 129 CB LYS A 11 -21.383 -14.810 0.512 1.00 0.00 C ATOM 130 CG LYS A 11 -21.602 -15.615 -0.781 1.00 0.00 C ATOM 131 CD LYS A 11 -22.596 -16.775 -0.637 1.00 0.00 C ATOM 132 CE LYS A 11 -23.041 -17.358 -1.986 1.00 0.00 C ATOM 133 NZ LYS A 11 -21.973 -18.158 -2.638 1.00 0.00 N ATOM 0 H LYS A 11 -22.335 -16.208 2.525 1.00 0.00 H new ATOM 0 HA LYS A 11 -19.729 -16.029 1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -22.360 -14.540 0.913 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -20.877 -13.880 0.252 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -21.958 -14.941 -1.560 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -20.644 -16.012 -1.116 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -22.140 -17.564 -0.040 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -23.473 -16.428 -0.091 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -23.920 -17.985 -1.835 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -23.339 -16.546 -2.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -22.328 -18.544 -3.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -21.149 -17.551 -2.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -21.694 -18.940 -2.012 1.00 0.00 H new ATOM 147 N CYS A 12 -18.874 -13.862 2.283 1.00 0.00 N ATOM 148 CA CYS A 12 -18.311 -12.705 2.973 1.00 0.00 C ATOM 149 C CYS A 12 -19.046 -11.410 2.554 1.00 0.00 C ATOM 150 O CYS A 12 -19.327 -11.215 1.364 1.00 0.00 O ATOM 151 CB CYS A 12 -16.811 -12.680 2.673 1.00 0.00 C ATOM 152 SG CYS A 12 -15.934 -11.299 3.472 1.00 0.00 S ATOM 0 H CYS A 12 -18.285 -14.201 1.523 1.00 0.00 H new ATOM 0 HA CYS A 12 -18.448 -12.775 4.052 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -16.367 -13.620 3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -16.665 -12.617 1.595 1.00 0.00 H new ATOM 0 HG CYS A 12 -14.735 -11.678 3.800 1.00 0.00 H new ATOM 157 N PRO A 13 -19.371 -10.512 3.503 1.00 0.00 N ATOM 158 CA PRO A 13 -19.959 -9.209 3.220 1.00 0.00 C ATOM 159 C PRO A 13 -18.917 -8.188 2.724 1.00 0.00 C ATOM 160 O PRO A 13 -19.301 -7.107 2.274 1.00 0.00 O ATOM 161 CB PRO A 13 -20.602 -8.784 4.544 1.00 0.00 C ATOM 162 CG PRO A 13 -19.691 -9.407 5.602 1.00 0.00 C ATOM 163 CD PRO A 13 -19.201 -10.691 4.934 1.00 0.00 C ATOM 0 HA PRO A 13 -20.686 -9.260 2.409 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -20.644 -7.699 4.639 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -21.625 -9.151 4.629 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -18.863 -8.746 5.859 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -20.231 -9.615 6.526 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -18.156 -10.879 5.178 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -19.770 -11.551 5.286 1.00 0.00 H new ATOM 171 N GLN A 14 -17.614 -8.504 2.811 1.00 0.00 N ATOM 172 CA GLN A 14 -16.518 -7.572 2.509 1.00 0.00 C ATOM 173 C GLN A 14 -15.709 -7.943 1.255 1.00 0.00 C ATOM 174 O GLN A 14 -15.147 -7.043 0.624 1.00 0.00 O ATOM 175 CB GLN A 14 -15.589 -7.430 3.726 1.00 0.00 C ATOM 176 CG GLN A 14 -16.363 -7.119 5.018 1.00 0.00 C ATOM 177 CD GLN A 14 -15.570 -6.331 6.063 1.00 0.00 C ATOM 178 OE1 GLN A 14 -14.772 -5.450 5.769 1.00 0.00 O ATOM 179 NE2 GLN A 14 -15.786 -6.587 7.338 1.00 0.00 N ATOM 0 H GLN A 14 -17.289 -9.428 3.097 1.00 0.00 H new ATOM 0 HA GLN A 14 -16.989 -6.614 2.287 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -15.023 -8.352 3.857 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -14.866 -6.636 3.538 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -17.260 -6.556 4.762 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -16.692 -8.058 5.463 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -16.446 -7.316 7.607 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -15.293 -6.056 8.056 1.00 0.00 H new ATOM 188 N CYS A 15 -15.654 -9.229 0.880 1.00 0.00 N ATOM 189 CA CYS A 15 -14.965 -9.683 -0.338 1.00 0.00 C ATOM 190 C CYS A 15 -15.704 -10.828 -1.069 1.00 0.00 C ATOM 191 O CYS A 15 -16.812 -11.221 -0.700 1.00 0.00 O ATOM 192 CB CYS A 15 -13.498 -10.002 0.008 1.00 0.00 C ATOM 193 SG CYS A 15 -13.355 -11.488 1.025 1.00 0.00 S ATOM 0 H CYS A 15 -16.086 -9.984 1.412 1.00 0.00 H new ATOM 0 HA CYS A 15 -14.973 -8.876 -1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -12.929 -10.135 -0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -13.057 -9.157 0.536 1.00 0.00 H new ATOM 0 HG CYS A 15 -14.275 -11.476 1.943 1.00 0.00 H new ATOM 198 N SER A 16 -15.097 -11.344 -2.142 1.00 0.00 N ATOM 199 CA SER A 16 -15.639 -12.415 -2.994 1.00 0.00 C ATOM 200 C SER A 16 -15.597 -13.819 -2.361 1.00 0.00 C ATOM 201 O SER A 16 -16.028 -14.794 -2.988 1.00 0.00 O ATOM 202 CB SER A 16 -14.915 -12.404 -4.347 1.00 0.00 C ATOM 203 OG SER A 16 -13.512 -12.557 -4.173 1.00 0.00 O ATOM 0 H SER A 16 -14.182 -11.018 -2.455 1.00 0.00 H new ATOM 0 HA SER A 16 -16.699 -12.199 -3.126 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.297 -13.209 -4.975 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.121 -11.468 -4.867 1.00 0.00 H new ATOM 0 HG SER A 16 -13.071 -12.549 -5.048 1.00 0.00 H new ATOM 209 N TYR A 17 -15.097 -13.947 -1.126 1.00 0.00 N ATOM 210 CA TYR A 17 -15.012 -15.208 -0.385 1.00 0.00 C ATOM 211 C TYR A 17 -16.375 -15.878 -0.141 1.00 0.00 C ATOM 212 O TYR A 17 -17.379 -15.214 0.135 1.00 0.00 O ATOM 213 CB TYR A 17 -14.321 -14.947 0.957 1.00 0.00 C ATOM 214 CG TYR A 17 -14.188 -16.173 1.845 1.00 0.00 C ATOM 215 CD1 TYR A 17 -13.123 -17.071 1.633 1.00 0.00 C ATOM 216 CD2 TYR A 17 -15.119 -16.422 2.876 1.00 0.00 C ATOM 217 CE1 TYR A 17 -12.975 -18.202 2.458 1.00 0.00 C ATOM 218 CE2 TYR A 17 -14.969 -17.547 3.710 1.00 0.00 C ATOM 219 CZ TYR A 17 -13.897 -18.439 3.504 1.00 0.00 C ATOM 220 OH TYR A 17 -13.747 -19.521 4.314 1.00 0.00 O ATOM 0 H TYR A 17 -14.730 -13.153 -0.601 1.00 0.00 H new ATOM 0 HA TYR A 17 -14.438 -15.901 -1.000 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -13.327 -14.542 0.767 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -14.879 -14.182 1.496 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -12.418 -16.891 0.835 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -15.949 -15.748 3.026 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -12.158 -18.888 2.292 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -15.675 -17.726 4.507 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.103 -19.316 5.204 1.00 0.00 H new ATOM 230 N ALA A 18 -16.378 -17.213 -0.171 1.00 0.00 N ATOM 231 CA ALA A 18 -17.500 -18.051 0.240 1.00 0.00 C ATOM 232 C ALA A 18 -17.035 -19.416 0.785 1.00 0.00 C ATOM 233 O ALA A 18 -15.964 -19.906 0.417 1.00 0.00 O ATOM 234 CB ALA A 18 -18.455 -18.227 -0.947 1.00 0.00 C ATOM 0 H ALA A 18 -15.575 -17.754 -0.492 1.00 0.00 H new ATOM 0 HA ALA A 18 -18.022 -17.555 1.058 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -19.296 -18.852 -0.648 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -18.823 -17.252 -1.266 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -17.925 -18.702 -1.773 1.00 0.00 H new ATOM 240 N SER A 19 -17.861 -20.056 1.619 1.00 0.00 N ATOM 241 CA SER A 19 -17.646 -21.419 2.134 1.00 0.00 C ATOM 242 C SER A 19 -18.959 -22.186 2.344 1.00 0.00 C ATOM 243 O SER A 19 -20.051 -21.612 2.367 1.00 0.00 O ATOM 244 CB SER A 19 -16.846 -21.361 3.444 1.00 0.00 C ATOM 245 OG SER A 19 -16.312 -22.645 3.746 1.00 0.00 O ATOM 0 H SER A 19 -18.721 -19.632 1.966 1.00 0.00 H new ATOM 0 HA SER A 19 -17.080 -21.965 1.380 1.00 0.00 H new ATOM 0 HB2 SER A 19 -16.039 -20.634 3.355 1.00 0.00 H new ATOM 0 HB3 SER A 19 -17.489 -21.025 4.258 1.00 0.00 H new ATOM 0 HG SER A 19 -15.370 -22.679 3.478 1.00 0.00 H new ATOM 251 N ALA A 20 -18.860 -23.508 2.502 1.00 0.00 N ATOM 252 CA ALA A 20 -19.965 -24.401 2.854 1.00 0.00 C ATOM 253 C ALA A 20 -20.268 -24.478 4.369 1.00 0.00 C ATOM 254 O ALA A 20 -21.222 -25.151 4.768 1.00 0.00 O ATOM 255 CB ALA A 20 -19.666 -25.775 2.241 1.00 0.00 C ATOM 0 H ALA A 20 -17.976 -24.003 2.384 1.00 0.00 H new ATOM 0 HA ALA A 20 -20.886 -23.991 2.440 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -20.473 -26.466 2.486 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -19.585 -25.680 1.158 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -18.727 -26.156 2.643 1.00 0.00 H new ATOM 261 N ILE A 21 -19.470 -23.808 5.210 1.00 0.00 N ATOM 262 CA ILE A 21 -19.511 -23.909 6.679 1.00 0.00 C ATOM 263 C ILE A 21 -19.540 -22.502 7.302 1.00 0.00 C ATOM 264 O ILE A 21 -18.727 -21.649 6.936 1.00 0.00 O ATOM 265 CB ILE A 21 -18.293 -24.742 7.164 1.00 0.00 C ATOM 266 CG1 ILE A 21 -18.288 -26.159 6.533 1.00 0.00 C ATOM 267 CG2 ILE A 21 -18.258 -24.842 8.697 1.00 0.00 C ATOM 268 CD1 ILE A 21 -17.114 -27.057 6.944 1.00 0.00 C ATOM 0 H ILE A 21 -18.755 -23.160 4.879 1.00 0.00 H new ATOM 0 HA ILE A 21 -20.419 -24.420 7.000 1.00 0.00 H new ATOM 0 HB ILE A 21 -17.396 -24.218 6.834 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -19.218 -26.661 6.800 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -18.282 -26.055 5.448 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -17.394 -25.431 9.004 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -18.186 -23.842 9.125 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -19.169 -25.324 9.051 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -17.204 -28.024 6.449 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.176 -26.586 6.652 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -17.127 -27.201 8.024 1.00 0.00 H new ATOM 280 N LYS A 22 -20.417 -22.255 8.288 1.00 0.00 N ATOM 281 CA LYS A 22 -20.485 -20.951 8.978 1.00 0.00 C ATOM 282 C LYS A 22 -19.230 -20.646 9.802 1.00 0.00 C ATOM 283 O LYS A 22 -18.762 -19.513 9.790 1.00 0.00 O ATOM 284 CB LYS A 22 -21.757 -20.826 9.826 1.00 0.00 C ATOM 285 CG LYS A 22 -21.908 -19.355 10.255 1.00 0.00 C ATOM 286 CD LYS A 22 -23.255 -19.068 10.912 1.00 0.00 C ATOM 287 CE LYS A 22 -23.420 -17.574 11.234 1.00 0.00 C ATOM 288 NZ LYS A 22 -22.438 -17.081 12.239 1.00 0.00 N ATOM 0 H LYS A 22 -21.091 -22.941 8.628 1.00 0.00 H new ATOM 0 HA LYS A 22 -20.530 -20.194 8.195 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -22.628 -21.146 9.254 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -21.695 -21.473 10.701 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -21.108 -19.100 10.950 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -21.790 -18.712 9.382 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -24.059 -19.389 10.250 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -23.345 -19.651 11.829 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -23.312 -16.997 10.316 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -24.430 -17.398 11.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -22.621 -16.077 12.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -22.532 -17.632 13.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -21.474 -17.189 11.864 1.00 0.00 H new ATOM 302 N ALA A 23 -18.639 -21.645 10.460 1.00 0.00 N ATOM 303 CA ALA A 23 -17.381 -21.494 11.198 1.00 0.00 C ATOM 304 C ALA A 23 -16.226 -20.981 10.309 1.00 0.00 C ATOM 305 O ALA A 23 -15.432 -20.149 10.748 1.00 0.00 O ATOM 306 CB ALA A 23 -17.032 -22.834 11.860 1.00 0.00 C ATOM 0 H ALA A 23 -19.022 -22.590 10.497 1.00 0.00 H new ATOM 0 HA ALA A 23 -17.519 -20.731 11.964 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -16.098 -22.735 12.412 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -17.830 -23.120 12.545 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -16.920 -23.601 11.093 1.00 0.00 H new ATOM 312 N ASN A 24 -16.179 -21.397 9.039 1.00 0.00 N ATOM 313 CA ASN A 24 -15.219 -20.893 8.056 1.00 0.00 C ATOM 314 C ASN A 24 -15.493 -19.424 7.688 1.00 0.00 C ATOM 315 O ASN A 24 -14.557 -18.633 7.601 1.00 0.00 O ATOM 316 CB ASN A 24 -15.264 -21.796 6.810 1.00 0.00 C ATOM 317 CG ASN A 24 -14.663 -23.181 6.985 1.00 0.00 C ATOM 318 OD1 ASN A 24 -14.075 -23.538 7.997 1.00 0.00 O ATOM 319 ND2 ASN A 24 -14.794 -24.009 5.976 1.00 0.00 N ATOM 0 H ASN A 24 -16.814 -22.101 8.662 1.00 0.00 H new ATOM 0 HA ASN A 24 -14.220 -20.920 8.492 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -16.303 -21.906 6.500 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -14.741 -21.292 5.998 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.406 -24.950 6.035 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -15.284 -23.711 5.132 1.00 0.00 H new ATOM 326 N LEU A 25 -16.761 -19.011 7.560 1.00 0.00 N ATOM 327 CA LEU A 25 -17.093 -17.592 7.396 1.00 0.00 C ATOM 328 C LEU A 25 -16.728 -16.770 8.647 1.00 0.00 C ATOM 329 O LEU A 25 -16.083 -15.733 8.519 1.00 0.00 O ATOM 330 CB LEU A 25 -18.567 -17.436 6.982 1.00 0.00 C ATOM 331 CG LEU A 25 -19.004 -15.967 6.815 1.00 0.00 C ATOM 332 CD1 LEU A 25 -18.184 -15.217 5.761 1.00 0.00 C ATOM 333 CD2 LEU A 25 -20.475 -15.900 6.411 1.00 0.00 C ATOM 0 H LEU A 25 -17.568 -19.635 7.567 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.484 -17.182 6.590 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -18.731 -17.965 6.043 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -19.199 -17.913 7.731 1.00 0.00 H new ATOM 0 HG LEU A 25 -18.839 -15.488 7.780 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -18.538 -14.189 5.689 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -17.133 -15.220 6.048 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -18.297 -15.708 4.795 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -20.774 -14.858 6.296 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -20.617 -16.425 5.466 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -21.086 -16.369 7.182 1.00 0.00 H new ATOM 345 N ASN A 26 -17.059 -17.245 9.854 1.00 0.00 N ATOM 346 CA ASN A 26 -16.698 -16.572 11.109 1.00 0.00 C ATOM 347 C ASN A 26 -15.180 -16.329 11.198 1.00 0.00 C ATOM 348 O ASN A 26 -14.742 -15.233 11.554 1.00 0.00 O ATOM 349 CB ASN A 26 -17.093 -17.432 12.323 1.00 0.00 C ATOM 350 CG ASN A 26 -18.555 -17.789 12.505 1.00 0.00 C ATOM 351 OD1 ASN A 26 -19.486 -17.178 11.995 1.00 0.00 O ATOM 352 ND2 ASN A 26 -18.775 -18.808 13.303 1.00 0.00 N ATOM 0 H ASN A 26 -17.586 -18.108 9.989 1.00 0.00 H new ATOM 0 HA ASN A 26 -17.233 -15.622 11.118 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -16.528 -18.362 12.270 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -16.764 -16.910 13.222 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -19.731 -19.100 13.505 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -17.990 -19.308 13.721 1.00 0.00 H new ATOM 359 N VAL A 27 -14.376 -17.348 10.861 1.00 0.00 N ATOM 360 CA VAL A 27 -12.911 -17.283 10.956 1.00 0.00 C ATOM 361 C VAL A 27 -12.303 -16.359 9.912 1.00 0.00 C ATOM 362 O VAL A 27 -11.360 -15.623 10.191 1.00 0.00 O ATOM 363 CB VAL A 27 -12.287 -18.693 10.905 1.00 0.00 C ATOM 364 CG1 VAL A 27 -11.765 -19.205 9.559 1.00 0.00 C ATOM 365 CG2 VAL A 27 -11.133 -18.720 11.898 1.00 0.00 C ATOM 0 H VAL A 27 -14.724 -18.242 10.514 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.672 -16.849 11.927 1.00 0.00 H new ATOM 0 HB VAL A 27 -13.115 -19.363 11.136 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.357 -20.208 9.685 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -12.583 -19.233 8.839 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -10.983 -18.538 9.195 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.667 -19.706 11.888 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.395 -17.967 11.619 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.509 -18.506 12.899 1.00 0.00 H new ATOM 375 N HIS A 28 -12.887 -16.364 8.720 1.00 0.00 N ATOM 376 CA HIS A 28 -12.461 -15.544 7.597 1.00 0.00 C ATOM 377 C HIS A 28 -12.586 -14.039 7.878 1.00 0.00 C ATOM 378 O HIS A 28 -11.679 -13.276 7.547 1.00 0.00 O ATOM 379 CB HIS A 28 -13.291 -15.959 6.379 1.00 0.00 C ATOM 380 CG HIS A 28 -13.097 -15.036 5.201 1.00 0.00 C ATOM 381 ND1 HIS A 28 -12.093 -15.101 4.268 1.00 0.00 N ATOM 382 CD2 HIS A 28 -13.828 -13.909 4.931 1.00 0.00 C ATOM 383 CE1 HIS A 28 -12.197 -14.033 3.462 1.00 0.00 C ATOM 384 NE2 HIS A 28 -13.240 -13.251 3.833 1.00 0.00 N ATOM 0 H HIS A 28 -13.690 -16.954 8.504 1.00 0.00 H new ATOM 0 HA HIS A 28 -11.400 -15.712 7.412 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -13.020 -16.974 6.089 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -14.346 -15.976 6.652 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -11.388 -15.835 4.199 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -14.705 -13.581 5.468 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.539 -13.825 2.631 1.00 0.00 H new ATOM 392 N LEU A 29 -13.676 -13.608 8.525 1.00 0.00 N ATOM 393 CA LEU A 29 -13.949 -12.192 8.823 1.00 0.00 C ATOM 394 C LEU A 29 -12.842 -11.536 9.659 1.00 0.00 C ATOM 395 O LEU A 29 -12.607 -10.335 9.531 1.00 0.00 O ATOM 396 CB LEU A 29 -15.297 -12.079 9.557 1.00 0.00 C ATOM 397 CG LEU A 29 -16.523 -12.442 8.700 1.00 0.00 C ATOM 398 CD1 LEU A 29 -17.744 -12.664 9.593 1.00 0.00 C ATOM 399 CD2 LEU A 29 -16.874 -11.356 7.688 1.00 0.00 C ATOM 0 H LEU A 29 -14.404 -14.239 8.861 1.00 0.00 H new ATOM 0 HA LEU A 29 -13.985 -11.658 7.873 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -15.276 -12.729 10.432 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -15.414 -11.058 9.921 1.00 0.00 H new ATOM 0 HG LEU A 29 -16.260 -13.351 8.159 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -18.605 -12.920 8.975 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -17.542 -13.478 10.290 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -17.957 -11.753 10.152 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -17.746 -11.664 7.111 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -17.097 -10.427 8.213 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -16.031 -11.199 7.015 1.00 0.00 H new ATOM 411 N ARG A 30 -12.109 -12.324 10.456 1.00 0.00 N ATOM 412 CA ARG A 30 -11.019 -11.864 11.336 1.00 0.00 C ATOM 413 C ARG A 30 -9.895 -11.128 10.591 1.00 0.00 C ATOM 414 O ARG A 30 -9.229 -10.269 11.169 1.00 0.00 O ATOM 415 CB ARG A 30 -10.444 -13.062 12.115 1.00 0.00 C ATOM 416 CG ARG A 30 -11.491 -13.770 12.993 1.00 0.00 C ATOM 417 CD ARG A 30 -10.914 -14.987 13.729 1.00 0.00 C ATOM 418 NE ARG A 30 -9.894 -14.612 14.733 1.00 0.00 N ATOM 419 CZ ARG A 30 -10.098 -14.208 15.975 1.00 0.00 C ATOM 420 NH1 ARG A 30 -11.293 -14.077 16.480 1.00 0.00 N ATOM 421 NH2 ARG A 30 -9.088 -13.924 16.747 1.00 0.00 N ATOM 0 H ARG A 30 -12.260 -13.331 10.510 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.454 -11.137 12.022 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.025 -13.779 11.409 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.623 -12.718 12.745 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.887 -13.063 13.722 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.327 -14.089 12.370 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -11.723 -15.526 14.222 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.471 -15.670 13.004 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.921 -14.672 14.432 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.113 -14.289 15.912 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.408 -13.762 17.443 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.135 -14.013 16.394 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.250 -13.613 17.705 1.00 0.00 H new ATOM 552 N ALA A 38 -1.265 -2.109 3.075 1.00 0.00 N ATOM 553 CA ALA A 38 -1.235 -2.284 1.617 1.00 0.00 C ATOM 554 C ALA A 38 0.153 -2.050 0.991 1.00 0.00 C ATOM 555 O ALA A 38 0.904 -1.180 1.445 1.00 0.00 O ATOM 556 CB ALA A 38 -2.283 -1.362 0.984 1.00 0.00 C ATOM 0 HA ALA A 38 -1.470 -3.328 1.410 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.269 -1.484 -0.099 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.271 -1.619 1.365 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.055 -0.326 1.235 1.00 0.00 H new ATOM 562 N CYS A 39 0.463 -2.775 -0.090 1.00 0.00 N ATOM 563 CA CYS A 39 1.645 -2.539 -0.911 1.00 0.00 C ATOM 564 C CYS A 39 1.563 -1.208 -1.674 1.00 0.00 C ATOM 565 O CYS A 39 0.498 -0.770 -2.124 1.00 0.00 O ATOM 566 CB CYS A 39 1.807 -3.777 -1.785 1.00 0.00 C ATOM 567 SG CYS A 39 3.247 -3.764 -2.899 1.00 0.00 S ATOM 0 H CYS A 39 -0.111 -3.551 -0.419 1.00 0.00 H new ATOM 0 HA CYS A 39 2.545 -2.411 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.878 -4.651 -1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.905 -3.897 -2.386 1.00 0.00 H new ATOM 0 HG CYS A 39 3.673 -4.980 -3.072 1.00 0.00 H new ATOM 572 N ASP A 40 2.716 -0.555 -1.804 1.00 0.00 N ATOM 573 CA ASP A 40 2.876 0.679 -2.577 1.00 0.00 C ATOM 574 C ASP A 40 3.083 0.397 -4.080 1.00 0.00 C ATOM 575 O ASP A 40 3.086 1.326 -4.893 1.00 0.00 O ATOM 576 CB ASP A 40 4.032 1.491 -1.969 1.00 0.00 C ATOM 577 CG ASP A 40 4.095 2.934 -2.502 1.00 0.00 C ATOM 578 OD1 ASP A 40 3.093 3.678 -2.357 1.00 0.00 O ATOM 579 OD2 ASP A 40 5.163 3.351 -3.007 1.00 0.00 O ATOM 0 H ASP A 40 3.582 -0.873 -1.368 1.00 0.00 H new ATOM 0 HA ASP A 40 1.959 1.266 -2.517 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.923 1.514 -0.885 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.975 0.988 -2.184 1.00 0.00 H new ATOM 584 N TYR A 41 3.240 -0.882 -4.460 1.00 0.00 N ATOM 585 CA TYR A 41 3.592 -1.311 -5.821 1.00 0.00 C ATOM 586 C TYR A 41 2.523 -2.195 -6.479 1.00 0.00 C ATOM 587 O TYR A 41 2.414 -2.195 -7.709 1.00 0.00 O ATOM 588 CB TYR A 41 4.933 -2.052 -5.791 1.00 0.00 C ATOM 589 CG TYR A 41 6.117 -1.231 -5.339 1.00 0.00 C ATOM 590 CD1 TYR A 41 6.337 -1.060 -3.962 1.00 0.00 C ATOM 591 CD2 TYR A 41 7.014 -0.684 -6.278 1.00 0.00 C ATOM 592 CE1 TYR A 41 7.449 -0.323 -3.513 1.00 0.00 C ATOM 593 CE2 TYR A 41 8.139 0.034 -5.834 1.00 0.00 C ATOM 594 CZ TYR A 41 8.358 0.222 -4.449 1.00 0.00 C ATOM 595 OH TYR A 41 9.444 0.926 -4.028 1.00 0.00 O ATOM 0 H TYR A 41 3.123 -1.663 -3.814 1.00 0.00 H new ATOM 0 HA TYR A 41 3.663 -0.409 -6.429 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.837 -2.914 -5.131 1.00 0.00 H new ATOM 0 HB3 TYR A 41 5.139 -2.436 -6.790 1.00 0.00 H new ATOM 0 HD1 TYR A 41 5.653 -1.494 -3.248 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.838 -0.816 -7.335 1.00 0.00 H new ATOM 0 HE1 TYR A 41 7.608 -0.174 -2.455 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.836 0.442 -6.551 1.00 0.00 H new ATOM 0 HH TYR A 41 9.961 1.226 -4.805 1.00 0.00 H new ATOM 605 N CYS A 42 1.733 -2.927 -5.683 1.00 0.00 N ATOM 606 CA CYS A 42 0.584 -3.708 -6.164 1.00 0.00 C ATOM 607 C CYS A 42 -0.647 -3.635 -5.233 1.00 0.00 C ATOM 608 O CYS A 42 -0.641 -2.965 -4.198 1.00 0.00 O ATOM 609 CB CYS A 42 1.013 -5.156 -6.471 1.00 0.00 C ATOM 610 SG CYS A 42 1.487 -6.054 -4.979 1.00 0.00 S ATOM 0 H CYS A 42 1.875 -2.995 -4.675 1.00 0.00 H new ATOM 0 HA CYS A 42 0.249 -3.248 -7.094 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.194 -5.680 -6.964 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.850 -5.145 -7.169 1.00 0.00 H new ATOM 0 HG CYS A 42 2.119 -5.253 -4.173 1.00 0.00 H new ATOM 615 N SER A 43 -1.716 -4.338 -5.615 1.00 0.00 N ATOM 616 CA SER A 43 -2.969 -4.462 -4.852 1.00 0.00 C ATOM 617 C SER A 43 -2.861 -5.366 -3.607 1.00 0.00 C ATOM 618 O SER A 43 -3.873 -5.633 -2.955 1.00 0.00 O ATOM 619 CB SER A 43 -4.095 -4.966 -5.769 1.00 0.00 C ATOM 620 OG SER A 43 -4.222 -4.142 -6.921 1.00 0.00 O ATOM 0 H SER A 43 -1.738 -4.856 -6.494 1.00 0.00 H new ATOM 0 HA SER A 43 -3.196 -3.462 -4.481 1.00 0.00 H new ATOM 0 HB2 SER A 43 -3.889 -5.992 -6.073 1.00 0.00 H new ATOM 0 HB3 SER A 43 -5.037 -4.978 -5.221 1.00 0.00 H new ATOM 0 HG SER A 43 -4.943 -4.484 -7.490 1.00 0.00 H new ATOM 626 N PHE A 44 -1.662 -5.863 -3.269 1.00 0.00 N ATOM 627 CA PHE A 44 -1.423 -6.710 -2.098 1.00 0.00 C ATOM 628 C PHE A 44 -1.769 -6.008 -0.785 1.00 0.00 C ATOM 629 O PHE A 44 -1.544 -4.807 -0.617 1.00 0.00 O ATOM 630 CB PHE A 44 0.038 -7.159 -2.066 1.00 0.00 C ATOM 631 CG PHE A 44 0.473 -8.001 -0.876 1.00 0.00 C ATOM 632 CD1 PHE A 44 0.132 -9.366 -0.815 1.00 0.00 C ATOM 633 CD2 PHE A 44 1.246 -7.432 0.157 1.00 0.00 C ATOM 634 CE1 PHE A 44 0.562 -10.153 0.269 1.00 0.00 C ATOM 635 CE2 PHE A 44 1.690 -8.223 1.232 1.00 0.00 C ATOM 636 CZ PHE A 44 1.343 -9.583 1.292 1.00 0.00 C ATOM 0 H PHE A 44 -0.818 -5.683 -3.813 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.081 -7.574 -2.192 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.238 -7.727 -2.975 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.667 -6.270 -2.100 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.461 -9.809 -1.602 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.499 -6.383 0.123 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.292 -11.198 0.316 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.297 -7.785 2.011 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.675 -10.190 2.121 1.00 0.00 H new ATOM 646 N THR A 45 -2.245 -6.798 0.174 1.00 0.00 N ATOM 647 CA THR A 45 -2.451 -6.397 1.565 1.00 0.00 C ATOM 648 C THR A 45 -2.027 -7.487 2.540 1.00 0.00 C ATOM 649 O THR A 45 -2.064 -8.680 2.233 1.00 0.00 O ATOM 650 CB THR A 45 -3.899 -6.001 1.864 1.00 0.00 C ATOM 651 OG1 THR A 45 -4.819 -7.045 1.620 1.00 0.00 O ATOM 652 CG2 THR A 45 -4.328 -4.773 1.082 1.00 0.00 C ATOM 0 H THR A 45 -2.507 -7.768 -0.001 1.00 0.00 H new ATOM 0 HA THR A 45 -1.819 -5.520 1.704 1.00 0.00 H new ATOM 0 HB THR A 45 -3.914 -5.773 2.930 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.726 -6.737 1.829 1.00 0.00 H new ATOM 0 HG21 THR A 45 -5.362 -4.529 1.326 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.685 -3.932 1.344 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.245 -4.974 0.014 1.00 0.00 H new ATOM 660 N CYS A 46 -1.644 -7.057 3.740 1.00 0.00 N ATOM 661 CA CYS A 46 -1.131 -7.922 4.801 1.00 0.00 C ATOM 662 C CYS A 46 -1.652 -7.504 6.183 1.00 0.00 C ATOM 663 O CYS A 46 -1.949 -6.331 6.414 1.00 0.00 O ATOM 664 CB CYS A 46 0.401 -7.888 4.741 1.00 0.00 C ATOM 665 SG CYS A 46 1.096 -9.263 5.696 1.00 0.00 S ATOM 0 H CYS A 46 -1.682 -6.074 4.009 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.486 -8.941 4.645 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.733 -7.951 3.705 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.767 -6.940 5.136 1.00 0.00 H new ATOM 0 HG CYS A 46 2.113 -9.763 5.059 1.00 0.00 H new ATOM 671 N LEU A 47 -1.716 -8.464 7.110 1.00 0.00 N ATOM 672 CA LEU A 47 -2.023 -8.247 8.533 1.00 0.00 C ATOM 673 C LEU A 47 -0.760 -7.941 9.371 1.00 0.00 C ATOM 674 O LEU A 47 -0.851 -7.726 10.581 1.00 0.00 O ATOM 675 CB LEU A 47 -2.822 -9.456 9.074 1.00 0.00 C ATOM 676 CG LEU A 47 -4.334 -9.496 8.758 1.00 0.00 C ATOM 677 CD1 LEU A 47 -5.095 -8.344 9.416 1.00 0.00 C ATOM 678 CD2 LEU A 47 -4.662 -9.483 7.265 1.00 0.00 C ATOM 0 H LEU A 47 -1.551 -9.446 6.887 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.643 -7.356 8.625 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.369 -10.365 8.679 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.701 -9.484 10.157 1.00 0.00 H new ATOM 0 HG LEU A 47 -4.657 -10.451 9.173 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -6.153 -8.416 9.164 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -4.975 -8.400 10.498 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.700 -7.394 9.055 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -5.743 -9.513 7.130 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.265 -8.574 6.813 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.212 -10.353 6.786 1.00 0.00 H new ATOM 690 N SER A 48 0.418 -7.901 8.736 1.00 0.00 N ATOM 691 CA SER A 48 1.704 -7.521 9.333 1.00 0.00 C ATOM 692 C SER A 48 2.439 -6.496 8.476 1.00 0.00 C ATOM 693 O SER A 48 2.785 -6.744 7.316 1.00 0.00 O ATOM 694 CB SER A 48 2.583 -8.758 9.553 1.00 0.00 C ATOM 695 OG SER A 48 3.879 -8.368 9.986 1.00 0.00 O ATOM 0 H SER A 48 0.504 -8.143 7.749 1.00 0.00 H new ATOM 0 HA SER A 48 1.494 -7.061 10.299 1.00 0.00 H new ATOM 0 HB2 SER A 48 2.125 -9.411 10.295 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.657 -9.330 8.628 1.00 0.00 H new ATOM 0 HG SER A 48 4.431 -9.166 10.125 1.00 0.00 H new ATOM 701 N LYS A 49 2.745 -5.355 9.100 1.00 0.00 N ATOM 702 CA LYS A 49 3.606 -4.305 8.547 1.00 0.00 C ATOM 703 C LYS A 49 5.024 -4.796 8.239 1.00 0.00 C ATOM 704 O LYS A 49 5.668 -4.322 7.304 1.00 0.00 O ATOM 705 CB LYS A 49 3.658 -3.124 9.526 1.00 0.00 C ATOM 706 CG LYS A 49 4.108 -3.439 10.966 1.00 0.00 C ATOM 707 CD LYS A 49 4.040 -2.194 11.863 1.00 0.00 C ATOM 708 CE LYS A 49 2.598 -1.856 12.268 1.00 0.00 C ATOM 709 NZ LYS A 49 2.546 -0.684 13.181 1.00 0.00 N ATOM 0 H LYS A 49 2.391 -5.130 10.030 1.00 0.00 H new ATOM 0 HA LYS A 49 3.172 -3.993 7.597 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.331 -2.371 9.116 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.666 -2.674 9.570 1.00 0.00 H new ATOM 0 HG2 LYS A 49 3.476 -4.223 11.382 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.128 -3.824 10.953 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.639 -2.359 12.759 1.00 0.00 H new ATOM 0 HD3 LYS A 49 4.478 -1.345 11.339 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.008 -1.649 11.375 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.145 -2.719 12.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.557 -0.484 13.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.089 -0.892 14.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.956 0.145 12.705 1.00 0.00 H new ATOM 723 N GLY A 50 5.502 -5.760 9.023 1.00 0.00 N ATOM 724 CA GLY A 50 6.839 -6.327 8.903 1.00 0.00 C ATOM 725 C GLY A 50 6.961 -7.320 7.744 1.00 0.00 C ATOM 726 O GLY A 50 7.952 -7.283 7.017 1.00 0.00 O ATOM 0 H GLY A 50 4.956 -6.177 9.777 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.559 -5.521 8.762 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.101 -6.829 9.834 1.00 0.00 H new ATOM 730 N HIS A 51 5.933 -8.136 7.481 1.00 0.00 N ATOM 731 CA HIS A 51 5.898 -9.005 6.299 1.00 0.00 C ATOM 732 C HIS A 51 5.661 -8.188 5.016 1.00 0.00 C ATOM 733 O HIS A 51 6.235 -8.502 3.972 1.00 0.00 O ATOM 734 CB HIS A 51 4.839 -10.099 6.501 1.00 0.00 C ATOM 735 CG HIS A 51 4.999 -11.283 5.576 1.00 0.00 C ATOM 736 ND1 HIS A 51 5.245 -12.587 5.947 1.00 0.00 N ATOM 737 CD2 HIS A 51 4.934 -11.269 4.210 1.00 0.00 C ATOM 738 CE1 HIS A 51 5.324 -13.337 4.835 1.00 0.00 C ATOM 739 NE2 HIS A 51 5.149 -12.574 3.741 1.00 0.00 N ATOM 0 H HIS A 51 5.108 -8.212 8.076 1.00 0.00 H new ATOM 0 HA HIS A 51 6.866 -9.490 6.177 1.00 0.00 H new ATOM 0 HB2 HIS A 51 4.883 -10.448 7.533 1.00 0.00 H new ATOM 0 HB3 HIS A 51 3.850 -9.666 6.353 1.00 0.00 H new ATOM 0 HD1 HIS A 51 5.349 -12.926 6.904 1.00 0.00 H new ATOM 0 HD2 HIS A 51 4.749 -10.400 3.596 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.503 -14.402 4.821 1.00 0.00 H new ATOM 747 N LEU A 52 4.891 -7.095 5.082 1.00 0.00 N ATOM 748 CA LEU A 52 4.704 -6.172 3.957 1.00 0.00 C ATOM 749 C LEU A 52 6.036 -5.594 3.444 1.00 0.00 C ATOM 750 O LEU A 52 6.224 -5.473 2.232 1.00 0.00 O ATOM 751 CB LEU A 52 3.733 -5.061 4.394 1.00 0.00 C ATOM 752 CG LEU A 52 3.588 -3.926 3.367 1.00 0.00 C ATOM 753 CD1 LEU A 52 2.989 -4.420 2.052 1.00 0.00 C ATOM 754 CD2 LEU A 52 2.686 -2.836 3.933 1.00 0.00 C ATOM 0 H LEU A 52 4.378 -6.825 5.921 1.00 0.00 H new ATOM 0 HA LEU A 52 4.280 -6.721 3.116 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.752 -5.500 4.578 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.077 -4.642 5.339 1.00 0.00 H new ATOM 0 HG LEU A 52 4.587 -3.537 3.167 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.904 -3.586 1.355 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.634 -5.187 1.624 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.000 -4.840 2.238 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.585 -2.032 3.204 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.703 -3.254 4.151 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.124 -2.441 4.850 1.00 0.00 H new ATOM 766 N LYS A 53 6.994 -5.296 4.334 1.00 0.00 N ATOM 767 CA LYS A 53 8.348 -4.915 3.938 1.00 0.00 C ATOM 768 C LYS A 53 9.008 -6.043 3.137 1.00 0.00 C ATOM 769 O LYS A 53 9.470 -5.792 2.029 1.00 0.00 O ATOM 770 CB LYS A 53 9.118 -4.489 5.199 1.00 0.00 C ATOM 771 CG LYS A 53 10.633 -4.473 5.004 1.00 0.00 C ATOM 772 CD LYS A 53 11.338 -3.969 6.266 1.00 0.00 C ATOM 773 CE LYS A 53 12.805 -4.368 6.146 1.00 0.00 C ATOM 774 NZ LYS A 53 13.611 -3.905 7.305 1.00 0.00 N ATOM 0 H LYS A 53 6.848 -5.314 5.343 1.00 0.00 H new ATOM 0 HA LYS A 53 8.342 -4.060 3.262 1.00 0.00 H new ATOM 0 HB2 LYS A 53 8.787 -3.495 5.500 1.00 0.00 H new ATOM 0 HB3 LYS A 53 8.871 -5.169 6.015 1.00 0.00 H new ATOM 0 HG2 LYS A 53 10.984 -5.476 4.762 1.00 0.00 H new ATOM 0 HG3 LYS A 53 10.889 -3.834 4.159 1.00 0.00 H new ATOM 0 HD2 LYS A 53 11.239 -2.887 6.357 1.00 0.00 H new ATOM 0 HD3 LYS A 53 10.891 -4.407 7.159 1.00 0.00 H new ATOM 0 HE2 LYS A 53 12.879 -5.452 6.065 1.00 0.00 H new ATOM 0 HE3 LYS A 53 13.219 -3.951 5.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 14.601 -4.199 7.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 13.563 -2.868 7.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 13.234 -4.323 8.179 1.00 0.00 H new ATOM 788 N VAL A 54 8.968 -7.287 3.625 1.00 0.00 N ATOM 789 CA VAL A 54 9.558 -8.453 2.931 1.00 0.00 C ATOM 790 C VAL A 54 8.948 -8.665 1.540 1.00 0.00 C ATOM 791 O VAL A 54 9.675 -8.913 0.581 1.00 0.00 O ATOM 792 CB VAL A 54 9.377 -9.752 3.743 1.00 0.00 C ATOM 793 CG1 VAL A 54 10.098 -10.922 3.070 1.00 0.00 C ATOM 794 CG2 VAL A 54 9.901 -9.646 5.174 1.00 0.00 C ATOM 0 H VAL A 54 8.526 -7.522 4.514 1.00 0.00 H new ATOM 0 HA VAL A 54 10.620 -8.230 2.828 1.00 0.00 H new ATOM 0 HB VAL A 54 8.301 -9.922 3.777 1.00 0.00 H new ATOM 0 HG11 VAL A 54 9.955 -11.826 3.662 1.00 0.00 H new ATOM 0 HG12 VAL A 54 9.690 -11.074 2.071 1.00 0.00 H new ATOM 0 HG13 VAL A 54 11.163 -10.700 2.998 1.00 0.00 H new ATOM 0 HG21 VAL A 54 9.743 -10.593 5.690 1.00 0.00 H new ATOM 0 HG22 VAL A 54 10.966 -9.416 5.155 1.00 0.00 H new ATOM 0 HG23 VAL A 54 9.368 -8.853 5.699 1.00 0.00 H new ATOM 804 N HIS A 55 7.627 -8.534 1.404 1.00 0.00 N ATOM 805 CA HIS A 55 6.927 -8.577 0.115 1.00 0.00 C ATOM 806 C HIS A 55 7.506 -7.565 -0.887 1.00 0.00 C ATOM 807 O HIS A 55 7.747 -7.904 -2.044 1.00 0.00 O ATOM 808 CB HIS A 55 5.432 -8.332 0.365 1.00 0.00 C ATOM 809 CG HIS A 55 4.635 -8.063 -0.890 1.00 0.00 C ATOM 810 ND1 HIS A 55 4.117 -9.014 -1.738 1.00 0.00 N ATOM 811 CD2 HIS A 55 4.328 -6.840 -1.426 1.00 0.00 C ATOM 812 CE1 HIS A 55 3.521 -8.392 -2.764 1.00 0.00 C ATOM 813 NE2 HIS A 55 3.641 -7.049 -2.641 1.00 0.00 N ATOM 0 H HIS A 55 7.002 -8.393 2.198 1.00 0.00 H new ATOM 0 HA HIS A 55 7.066 -9.559 -0.337 1.00 0.00 H new ATOM 0 HB2 HIS A 55 5.012 -9.201 0.871 1.00 0.00 H new ATOM 0 HB3 HIS A 55 5.321 -7.485 1.042 1.00 0.00 H new ATOM 0 HD1 HIS A 55 4.177 -10.024 -1.608 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.570 -5.881 -0.993 1.00 0.00 H new ATOM 0 HE1 HIS A 55 3.015 -8.892 -3.576 1.00 0.00 H new ATOM 821 N ILE A 56 7.809 -6.342 -0.456 1.00 0.00 N ATOM 822 CA ILE A 56 8.466 -5.351 -1.318 1.00 0.00 C ATOM 823 C ILE A 56 9.937 -5.723 -1.570 1.00 0.00 C ATOM 824 O ILE A 56 10.386 -5.649 -2.710 1.00 0.00 O ATOM 825 CB ILE A 56 8.262 -3.937 -0.738 1.00 0.00 C ATOM 826 CG1 ILE A 56 6.757 -3.566 -0.719 1.00 0.00 C ATOM 827 CG2 ILE A 56 9.055 -2.915 -1.568 1.00 0.00 C ATOM 828 CD1 ILE A 56 6.423 -2.360 0.164 1.00 0.00 C ATOM 0 H ILE A 56 7.611 -6.009 0.488 1.00 0.00 H new ATOM 0 HA ILE A 56 8.001 -5.352 -2.304 1.00 0.00 H new ATOM 0 HB ILE A 56 8.628 -3.922 0.288 1.00 0.00 H new ATOM 0 HG12 ILE A 56 6.432 -3.358 -1.738 1.00 0.00 H new ATOM 0 HG13 ILE A 56 6.186 -4.427 -0.372 1.00 0.00 H new ATOM 0 HG21 ILE A 56 8.908 -1.917 -1.154 1.00 0.00 H new ATOM 0 HG22 ILE A 56 10.115 -3.167 -1.539 1.00 0.00 H new ATOM 0 HG23 ILE A 56 8.705 -2.935 -2.600 1.00 0.00 H new ATOM 0 HD11 ILE A 56 5.351 -2.165 0.123 1.00 0.00 H new ATOM 0 HD12 ILE A 56 6.715 -2.570 1.193 1.00 0.00 H new ATOM 0 HD13 ILE A 56 6.965 -1.485 -0.195 1.00 0.00 H new ATOM 840 N GLU A 57 10.666 -6.212 -0.560 1.00 0.00 N ATOM 841 CA GLU A 57 12.073 -6.646 -0.674 1.00 0.00 C ATOM 842 C GLU A 57 12.287 -7.844 -1.618 1.00 0.00 C ATOM 843 O GLU A 57 13.406 -8.063 -2.099 1.00 0.00 O ATOM 844 CB GLU A 57 12.645 -7.014 0.705 1.00 0.00 C ATOM 845 CG GLU A 57 12.813 -5.816 1.645 1.00 0.00 C ATOM 846 CD GLU A 57 13.562 -6.200 2.934 1.00 0.00 C ATOM 847 OE1 GLU A 57 13.061 -7.051 3.707 1.00 0.00 O ATOM 848 OE2 GLU A 57 14.655 -5.640 3.194 1.00 0.00 O ATOM 0 H GLU A 57 10.291 -6.321 0.382 1.00 0.00 H new ATOM 0 HA GLU A 57 12.596 -5.790 -1.101 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.988 -7.745 1.177 1.00 0.00 H new ATOM 0 HB3 GLU A 57 13.613 -7.496 0.569 1.00 0.00 H new ATOM 0 HG2 GLU A 57 13.358 -5.024 1.131 1.00 0.00 H new ATOM 0 HG3 GLU A 57 11.832 -5.414 1.901 1.00 0.00 H new ATOM 855 N ARG A 58 11.225 -8.614 -1.894 1.00 0.00 N ATOM 856 CA ARG A 58 11.258 -9.824 -2.742 1.00 0.00 C ATOM 857 C ARG A 58 10.573 -9.651 -4.091 1.00 0.00 C ATOM 858 O ARG A 58 11.091 -10.151 -5.092 1.00 0.00 O ATOM 859 CB ARG A 58 10.739 -11.046 -1.961 1.00 0.00 C ATOM 860 CG ARG A 58 9.213 -11.204 -1.862 1.00 0.00 C ATOM 861 CD ARG A 58 8.829 -12.208 -0.768 1.00 0.00 C ATOM 862 NE ARG A 58 7.362 -12.317 -0.599 1.00 0.00 N ATOM 863 CZ ARG A 58 6.702 -12.451 0.541 1.00 0.00 C ATOM 864 NH1 ARG A 58 7.298 -12.548 1.692 1.00 0.00 N ATOM 865 NH2 ARG A 58 5.404 -12.496 0.570 1.00 0.00 N ATOM 0 H ARG A 58 10.295 -8.412 -1.527 1.00 0.00 H new ATOM 0 HA ARG A 58 12.303 -10.004 -2.994 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.145 -11.945 -2.426 1.00 0.00 H new ATOM 0 HB3 ARG A 58 11.143 -11.000 -0.950 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.758 -10.237 -1.648 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.816 -11.538 -2.821 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.238 -13.187 -1.016 1.00 0.00 H new ATOM 0 HD3 ARG A 58 9.280 -11.904 0.176 1.00 0.00 H new ATOM 0 HE ARG A 58 6.801 -12.286 -1.450 1.00 0.00 H new ATOM 0 HH11 ARG A 58 8.316 -12.522 1.743 1.00 0.00 H new ATOM 0 HH12 ARG A 58 6.747 -12.650 2.544 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.872 -12.428 -0.297 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.917 -12.600 1.460 1.00 0.00 H new ATOM 879 N VAL A 59 9.438 -8.945 -4.134 1.00 0.00 N ATOM 880 CA VAL A 59 8.642 -8.803 -5.360 1.00 0.00 C ATOM 881 C VAL A 59 9.013 -7.530 -6.135 1.00 0.00 C ATOM 882 O VAL A 59 9.150 -7.572 -7.357 1.00 0.00 O ATOM 883 CB VAL A 59 7.120 -8.858 -5.086 1.00 0.00 C ATOM 884 CG1 VAL A 59 6.319 -8.914 -6.392 1.00 0.00 C ATOM 885 CG2 VAL A 59 6.709 -10.094 -4.273 1.00 0.00 C ATOM 0 H VAL A 59 9.047 -8.459 -3.327 1.00 0.00 H new ATOM 0 HA VAL A 59 8.888 -9.661 -5.985 1.00 0.00 H new ATOM 0 HB VAL A 59 6.902 -7.950 -4.523 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.254 -8.952 -6.164 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.531 -8.026 -6.987 1.00 0.00 H new ATOM 0 HG13 VAL A 59 6.602 -9.804 -6.954 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.631 -10.081 -4.111 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.983 -10.996 -4.820 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.221 -10.083 -3.311 1.00 0.00 H new ATOM 895 N HIS A 60 9.202 -6.404 -5.432 1.00 0.00 N ATOM 896 CA HIS A 60 9.343 -5.062 -6.024 1.00 0.00 C ATOM 897 C HIS A 60 10.709 -4.383 -5.795 1.00 0.00 C ATOM 898 O HIS A 60 10.851 -3.166 -5.939 1.00 0.00 O ATOM 899 CB HIS A 60 8.180 -4.189 -5.547 1.00 0.00 C ATOM 900 CG HIS A 60 6.826 -4.841 -5.651 1.00 0.00 C ATOM 901 ND1 HIS A 60 6.116 -5.098 -6.803 1.00 0.00 N ATOM 902 CD2 HIS A 60 6.047 -5.225 -4.599 1.00 0.00 C ATOM 903 CE1 HIS A 60 4.921 -5.602 -6.457 1.00 0.00 C ATOM 904 NE2 HIS A 60 4.820 -5.691 -5.109 1.00 0.00 N ATOM 0 H HIS A 60 9.263 -6.399 -4.414 1.00 0.00 H new ATOM 0 HA HIS A 60 9.305 -5.187 -7.106 1.00 0.00 H new ATOM 0 HB2 HIS A 60 8.355 -3.908 -4.508 1.00 0.00 H new ATOM 0 HB3 HIS A 60 8.171 -3.268 -6.129 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.323 -5.179 -3.556 1.00 0.00 H new ATOM 0 HE1 HIS A 60 4.150 -5.895 -7.154 1.00 0.00 H new ATOM 0 HE2 HIS A 60 4.019 -6.027 -4.573 1.00 0.00 H new ATOM 912 N LYS A 61 11.729 -5.166 -5.440 1.00 0.00 N ATOM 913 CA LYS A 61 13.088 -4.694 -5.127 1.00 0.00 C ATOM 914 C LYS A 61 13.932 -4.530 -6.395 1.00 0.00 C ATOM 915 O LYS A 61 13.918 -5.397 -7.271 1.00 0.00 O ATOM 916 CB LYS A 61 13.668 -5.647 -4.073 1.00 0.00 C ATOM 917 CG LYS A 61 15.099 -5.372 -3.579 1.00 0.00 C ATOM 918 CD LYS A 61 16.230 -5.983 -4.427 1.00 0.00 C ATOM 919 CE LYS A 61 16.056 -7.466 -4.786 1.00 0.00 C ATOM 920 NZ LYS A 61 15.889 -8.337 -3.588 1.00 0.00 N ATOM 0 H LYS A 61 11.634 -6.178 -5.358 1.00 0.00 H new ATOM 0 HA LYS A 61 13.081 -3.690 -4.702 1.00 0.00 H new ATOM 0 HB2 LYS A 61 13.005 -5.635 -3.208 1.00 0.00 H new ATOM 0 HB3 LYS A 61 13.641 -6.657 -4.482 1.00 0.00 H new ATOM 0 HG2 LYS A 61 15.247 -4.293 -3.534 1.00 0.00 H new ATOM 0 HG3 LYS A 61 15.190 -5.749 -2.560 1.00 0.00 H new ATOM 0 HD2 LYS A 61 16.318 -5.411 -5.351 1.00 0.00 H new ATOM 0 HD3 LYS A 61 17.170 -5.865 -3.888 1.00 0.00 H new ATOM 0 HE2 LYS A 61 15.187 -7.578 -5.434 1.00 0.00 H new ATOM 0 HE3 LYS A 61 16.923 -7.801 -5.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 15.946 -9.335 -3.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 16.642 -8.130 -2.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 14.963 -8.154 -3.152 1.00 0.00 H new ATOM 997 N GLN A 65 9.633 1.257 -13.444 1.00 0.00 N ATOM 998 CA GLN A 65 8.266 1.360 -13.962 1.00 0.00 C ATOM 999 C GLN A 65 8.277 1.632 -15.476 1.00 0.00 C ATOM 1000 O GLN A 65 9.299 2.051 -16.025 1.00 0.00 O ATOM 1001 CB GLN A 65 7.493 2.447 -13.193 1.00 0.00 C ATOM 1002 CG GLN A 65 7.514 2.293 -11.663 1.00 0.00 C ATOM 1003 CD GLN A 65 7.000 0.936 -11.185 1.00 0.00 C ATOM 1004 OE1 GLN A 65 7.755 0.057 -10.796 1.00 0.00 O ATOM 1005 NE2 GLN A 65 5.704 0.702 -11.209 1.00 0.00 N ATOM 0 HA GLN A 65 7.754 0.410 -13.809 1.00 0.00 H new ATOM 0 HB2 GLN A 65 7.909 3.421 -13.452 1.00 0.00 H new ATOM 0 HB3 GLN A 65 6.457 2.443 -13.530 1.00 0.00 H new ATOM 0 HG2 GLN A 65 8.534 2.434 -11.305 1.00 0.00 H new ATOM 0 HG3 GLN A 65 6.907 3.081 -11.217 1.00 0.00 H new ATOM 0 HE21 GLN A 65 5.061 1.425 -11.531 1.00 0.00 H new ATOM 0 HE22 GLN A 65 5.343 -0.203 -10.906 1.00 0.00 H new ATOM 1014 N HIS A 66 7.152 1.430 -16.167 1.00 0.00 N ATOM 1015 CA HIS A 66 6.986 1.860 -17.562 1.00 0.00 C ATOM 1016 C HIS A 66 5.590 2.427 -17.860 1.00 0.00 C ATOM 1017 O HIS A 66 4.583 1.993 -17.295 1.00 0.00 O ATOM 1018 CB HIS A 66 7.370 0.733 -18.536 1.00 0.00 C ATOM 1019 CG HIS A 66 6.403 -0.426 -18.571 1.00 0.00 C ATOM 1020 ND1 HIS A 66 6.432 -1.544 -17.767 1.00 0.00 N ATOM 1021 CD2 HIS A 66 5.339 -0.570 -19.421 1.00 0.00 C ATOM 1022 CE1 HIS A 66 5.410 -2.341 -18.119 1.00 0.00 C ATOM 1023 NE2 HIS A 66 4.711 -1.790 -19.128 1.00 0.00 N ATOM 0 H HIS A 66 6.331 0.965 -15.778 1.00 0.00 H new ATOM 0 HA HIS A 66 7.676 2.689 -17.717 1.00 0.00 H new ATOM 0 HB2 HIS A 66 7.452 1.151 -19.539 1.00 0.00 H new ATOM 0 HB3 HIS A 66 8.357 0.357 -18.265 1.00 0.00 H new ATOM 0 HD2 HIS A 66 5.036 0.133 -20.183 1.00 0.00 H new ATOM 0 HE1 HIS A 66 5.181 -3.290 -17.657 1.00 0.00 H new ATOM 0 HE2 HIS A 66 3.889 -2.181 -19.588 1.00 0.00 H new ATOM 1031 N CYS A 67 5.544 3.374 -18.797 1.00 0.00 N ATOM 1032 CA CYS A 67 4.329 3.909 -19.396 1.00 0.00 C ATOM 1033 C CYS A 67 3.782 2.925 -20.438 1.00 0.00 C ATOM 1034 O CYS A 67 4.492 2.538 -21.367 1.00 0.00 O ATOM 1035 CB CYS A 67 4.701 5.265 -20.001 1.00 0.00 C ATOM 1036 SG CYS A 67 3.239 6.053 -20.739 1.00 0.00 S ATOM 0 H CYS A 67 6.389 3.805 -19.172 1.00 0.00 H new ATOM 0 HA CYS A 67 3.533 4.045 -18.664 1.00 0.00 H new ATOM 0 HB2 CYS A 67 5.120 5.912 -19.230 1.00 0.00 H new ATOM 0 HB3 CYS A 67 5.472 5.132 -20.760 1.00 0.00 H new ATOM 0 HG CYS A 67 3.374 7.345 -20.695 1.00 0.00 H new ATOM 1041 N ARG A 68 2.513 2.521 -20.316 1.00 0.00 N ATOM 1042 CA ARG A 68 1.868 1.630 -21.301 1.00 0.00 C ATOM 1043 C ARG A 68 1.487 2.336 -22.605 1.00 0.00 C ATOM 1044 O ARG A 68 1.310 1.667 -23.625 1.00 0.00 O ATOM 1045 CB ARG A 68 0.703 0.837 -20.677 1.00 0.00 C ATOM 1046 CG ARG A 68 -0.599 1.605 -20.379 1.00 0.00 C ATOM 1047 CD ARG A 68 -0.498 2.729 -19.340 1.00 0.00 C ATOM 1048 NE ARG A 68 0.079 2.266 -18.059 1.00 0.00 N ATOM 1049 CZ ARG A 68 -0.165 2.748 -16.853 1.00 0.00 C ATOM 1050 NH1 ARG A 68 -1.011 3.717 -16.650 1.00 0.00 N ATOM 1051 NH2 ARG A 68 0.442 2.252 -15.813 1.00 0.00 N ATOM 0 H ARG A 68 1.906 2.795 -19.544 1.00 0.00 H new ATOM 0 HA ARG A 68 2.622 0.899 -21.594 1.00 0.00 H new ATOM 0 HB2 ARG A 68 0.461 0.011 -21.346 1.00 0.00 H new ATOM 0 HB3 ARG A 68 1.056 0.398 -19.744 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -0.966 2.033 -21.312 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -1.349 0.890 -20.039 1.00 0.00 H new ATOM 0 HD2 ARG A 68 0.116 3.536 -19.741 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -1.490 3.143 -19.159 1.00 0.00 H new ATOM 0 HE ARG A 68 0.738 1.489 -18.112 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -1.512 4.130 -17.437 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -1.173 4.063 -15.704 1.00 0.00 H new ATOM 0 HH21 ARG A 68 1.109 1.489 -15.928 1.00 0.00 H new ATOM 0 HH22 ARG A 68 0.251 2.627 -14.884 1.00 0.00 H new ATOM 1065 N PHE A 69 1.407 3.668 -22.600 1.00 0.00 N ATOM 1066 CA PHE A 69 0.949 4.465 -23.744 1.00 0.00 C ATOM 1067 C PHE A 69 2.070 4.786 -24.754 1.00 0.00 C ATOM 1068 O PHE A 69 1.808 4.818 -25.959 1.00 0.00 O ATOM 1069 CB PHE A 69 0.301 5.753 -23.224 1.00 0.00 C ATOM 1070 CG PHE A 69 -0.825 5.571 -22.219 1.00 0.00 C ATOM 1071 CD1 PHE A 69 -2.040 4.979 -22.613 1.00 0.00 C ATOM 1072 CD2 PHE A 69 -0.671 6.023 -20.892 1.00 0.00 C ATOM 1073 CE1 PHE A 69 -3.092 4.844 -21.690 1.00 0.00 C ATOM 1074 CE2 PHE A 69 -1.729 5.903 -19.974 1.00 0.00 C ATOM 1075 CZ PHE A 69 -2.941 5.313 -20.373 1.00 0.00 C ATOM 0 H PHE A 69 1.662 4.233 -21.790 1.00 0.00 H new ATOM 0 HA PHE A 69 0.221 3.868 -24.293 1.00 0.00 H new ATOM 0 HB2 PHE A 69 1.076 6.367 -22.765 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -0.085 6.312 -24.076 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -2.164 4.628 -23.627 1.00 0.00 H new ATOM 0 HD2 PHE A 69 0.264 6.463 -20.579 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -4.018 4.379 -21.993 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -1.611 6.264 -18.963 1.00 0.00 H new ATOM 0 HZ PHE A 69 -3.755 5.220 -19.669 1.00 0.00 H new ATOM 1085 N CYS A 70 3.308 4.993 -24.278 1.00 0.00 N ATOM 1086 CA CYS A 70 4.492 5.313 -25.100 1.00 0.00 C ATOM 1087 C CYS A 70 5.732 4.418 -24.844 1.00 0.00 C ATOM 1088 O CYS A 70 6.784 4.619 -25.458 1.00 0.00 O ATOM 1089 CB CYS A 70 4.784 6.822 -25.022 1.00 0.00 C ATOM 1090 SG CYS A 70 5.281 7.333 -23.357 1.00 0.00 S ATOM 0 H CYS A 70 3.522 4.941 -23.282 1.00 0.00 H new ATOM 0 HA CYS A 70 4.242 5.064 -26.131 1.00 0.00 H new ATOM 0 HB2 CYS A 70 5.574 7.075 -25.730 1.00 0.00 H new ATOM 0 HB3 CYS A 70 3.896 7.379 -25.322 1.00 0.00 H new ATOM 0 HG CYS A 70 4.471 6.813 -22.483 1.00 0.00 H new ATOM 1095 N LYS A 71 5.600 3.399 -23.977 1.00 0.00 N ATOM 1096 CA LYS A 71 6.630 2.394 -23.624 1.00 0.00 C ATOM 1097 C LYS A 71 7.913 2.967 -22.994 1.00 0.00 C ATOM 1098 O LYS A 71 8.914 2.250 -22.890 1.00 0.00 O ATOM 1099 CB LYS A 71 6.875 1.418 -24.796 1.00 0.00 C ATOM 1100 CG LYS A 71 5.606 0.782 -25.399 1.00 0.00 C ATOM 1101 CD LYS A 71 4.748 0.021 -24.370 1.00 0.00 C ATOM 1102 CE LYS A 71 3.625 -0.796 -25.030 1.00 0.00 C ATOM 1103 NZ LYS A 71 2.566 0.057 -25.633 1.00 0.00 N ATOM 0 H LYS A 71 4.727 3.242 -23.474 1.00 0.00 H new ATOM 0 HA LYS A 71 6.216 1.809 -22.803 1.00 0.00 H new ATOM 0 HB2 LYS A 71 7.405 1.950 -25.586 1.00 0.00 H new ATOM 0 HB3 LYS A 71 7.533 0.620 -24.452 1.00 0.00 H new ATOM 0 HG2 LYS A 71 5.000 1.564 -25.857 1.00 0.00 H new ATOM 0 HG3 LYS A 71 5.897 0.097 -26.195 1.00 0.00 H new ATOM 0 HD2 LYS A 71 5.387 -0.646 -23.792 1.00 0.00 H new ATOM 0 HD3 LYS A 71 4.312 0.732 -23.668 1.00 0.00 H new ATOM 0 HE2 LYS A 71 4.053 -1.435 -25.802 1.00 0.00 H new ATOM 0 HE3 LYS A 71 3.175 -1.453 -24.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 1.854 -0.546 -26.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 2.112 0.624 -24.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 2.991 0.690 -26.340 1.00 0.00 H new ATOM 1117 N LYS A 72 7.876 4.222 -22.528 1.00 0.00 N ATOM 1118 CA LYS A 72 8.963 4.918 -21.819 1.00 0.00 C ATOM 1119 C LYS A 72 9.179 4.335 -20.418 1.00 0.00 C ATOM 1120 O LYS A 72 8.204 4.017 -19.734 1.00 0.00 O ATOM 1121 CB LYS A 72 8.624 6.420 -21.751 1.00 0.00 C ATOM 1122 CG LYS A 72 9.828 7.264 -21.299 1.00 0.00 C ATOM 1123 CD LYS A 72 9.546 8.768 -21.398 1.00 0.00 C ATOM 1124 CE LYS A 72 10.684 9.538 -20.711 1.00 0.00 C ATOM 1125 NZ LYS A 72 10.364 10.980 -20.546 1.00 0.00 N ATOM 0 H LYS A 72 7.049 4.809 -22.639 1.00 0.00 H new ATOM 0 HA LYS A 72 9.897 4.779 -22.364 1.00 0.00 H new ATOM 0 HB2 LYS A 72 8.290 6.761 -22.731 1.00 0.00 H new ATOM 0 HB3 LYS A 72 7.795 6.573 -21.061 1.00 0.00 H new ATOM 0 HG2 LYS A 72 10.083 7.010 -20.270 1.00 0.00 H new ATOM 0 HG3 LYS A 72 10.695 7.017 -21.912 1.00 0.00 H new ATOM 0 HD2 LYS A 72 9.466 9.068 -22.443 1.00 0.00 H new ATOM 0 HD3 LYS A 72 8.593 9.004 -20.925 1.00 0.00 H new ATOM 0 HE2 LYS A 72 10.881 9.097 -19.734 1.00 0.00 H new ATOM 0 HE3 LYS A 72 11.597 9.435 -21.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 11.191 11.477 -20.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 10.118 11.389 -21.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 9.559 11.085 -19.896 1.00 0.00 H new ATOM 1139 N LYS A 73 10.435 4.210 -19.976 1.00 0.00 N ATOM 1140 CA LYS A 73 10.800 3.677 -18.646 1.00 0.00 C ATOM 1141 C LYS A 73 11.008 4.802 -17.631 1.00 0.00 C ATOM 1142 O LYS A 73 11.483 5.886 -17.977 1.00 0.00 O ATOM 1143 CB LYS A 73 12.021 2.738 -18.721 1.00 0.00 C ATOM 1144 CG LYS A 73 11.680 1.303 -19.164 1.00 0.00 C ATOM 1145 CD LYS A 73 11.174 1.218 -20.609 1.00 0.00 C ATOM 1146 CE LYS A 73 10.867 -0.217 -21.030 1.00 0.00 C ATOM 1147 NZ LYS A 73 10.421 -0.255 -22.447 1.00 0.00 N ATOM 0 H LYS A 73 11.244 4.479 -20.536 1.00 0.00 H new ATOM 0 HA LYS A 73 9.961 3.076 -18.295 1.00 0.00 H new ATOM 0 HB2 LYS A 73 12.748 3.159 -19.415 1.00 0.00 H new ATOM 0 HB3 LYS A 73 12.499 2.701 -17.742 1.00 0.00 H new ATOM 0 HG2 LYS A 73 12.567 0.678 -19.060 1.00 0.00 H new ATOM 0 HG3 LYS A 73 10.921 0.895 -18.496 1.00 0.00 H new ATOM 0 HD2 LYS A 73 10.275 1.826 -20.714 1.00 0.00 H new ATOM 0 HD3 LYS A 73 11.923 1.639 -21.280 1.00 0.00 H new ATOM 0 HE2 LYS A 73 11.754 -0.838 -20.904 1.00 0.00 H new ATOM 0 HE3 LYS A 73 10.092 -0.634 -20.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 9.804 -1.079 -22.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 9.896 0.615 -22.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 11.250 -0.327 -23.070 1.00 0.00 H new ATOM 1161 N TYR A 74 10.651 4.523 -16.379 1.00 0.00 N ATOM 1162 CA TYR A 74 10.582 5.487 -15.280 1.00 0.00 C ATOM 1163 C TYR A 74 11.234 4.951 -13.996 1.00 0.00 C ATOM 1164 O TYR A 74 10.938 3.844 -13.539 1.00 0.00 O ATOM 1165 CB TYR A 74 9.114 5.907 -15.066 1.00 0.00 C ATOM 1166 CG TYR A 74 8.707 7.046 -15.981 1.00 0.00 C ATOM 1167 CD1 TYR A 74 8.221 6.801 -17.284 1.00 0.00 C ATOM 1168 CD2 TYR A 74 8.918 8.369 -15.547 1.00 0.00 C ATOM 1169 CE1 TYR A 74 7.986 7.876 -18.163 1.00 0.00 C ATOM 1170 CE2 TYR A 74 8.706 9.445 -16.429 1.00 0.00 C ATOM 1171 CZ TYR A 74 8.257 9.198 -17.742 1.00 0.00 C ATOM 1172 OH TYR A 74 8.107 10.242 -18.599 1.00 0.00 O ATOM 0 H TYR A 74 10.391 3.580 -16.089 1.00 0.00 H new ATOM 0 HA TYR A 74 11.160 6.371 -15.549 1.00 0.00 H new ATOM 0 HB2 TYR A 74 8.463 5.051 -15.242 1.00 0.00 H new ATOM 0 HB3 TYR A 74 8.971 6.208 -14.028 1.00 0.00 H new ATOM 0 HD1 TYR A 74 8.029 5.788 -17.607 1.00 0.00 H new ATOM 0 HD2 TYR A 74 9.243 8.558 -14.535 1.00 0.00 H new ATOM 0 HE1 TYR A 74 7.600 7.691 -19.155 1.00 0.00 H new ATOM 0 HE2 TYR A 74 8.887 10.458 -16.100 1.00 0.00 H new ATOM 0 HH TYR A 74 8.336 11.077 -18.140 1.00 0.00 H new ATOM 1182 N SER A 75 12.115 5.759 -13.402 1.00 0.00 N ATOM 1183 CA SER A 75 12.867 5.449 -12.173 1.00 0.00 C ATOM 1184 C SER A 75 12.075 5.695 -10.879 1.00 0.00 C ATOM 1185 O SER A 75 12.458 5.204 -9.816 1.00 0.00 O ATOM 1186 CB SER A 75 14.167 6.261 -12.158 1.00 0.00 C ATOM 1187 OG SER A 75 13.892 7.649 -12.301 1.00 0.00 O ATOM 0 H SER A 75 12.336 6.683 -13.774 1.00 0.00 H new ATOM 0 HA SER A 75 13.078 4.380 -12.194 1.00 0.00 H new ATOM 0 HB2 SER A 75 14.701 6.085 -11.224 1.00 0.00 H new ATOM 0 HB3 SER A 75 14.819 5.929 -12.966 1.00 0.00 H new ATOM 0 HG SER A 75 14.733 8.152 -12.288 1.00 0.00 H new ATOM 1193 N ASP A 76 10.953 6.417 -10.960 1.00 0.00 N ATOM 1194 CA ASP A 76 9.995 6.628 -9.870 1.00 0.00 C ATOM 1195 C ASP A 76 8.562 6.505 -10.401 1.00 0.00 C ATOM 1196 O ASP A 76 8.223 7.100 -11.431 1.00 0.00 O ATOM 1197 CB ASP A 76 10.218 8.007 -9.222 1.00 0.00 C ATOM 1198 CG ASP A 76 9.658 8.078 -7.790 1.00 0.00 C ATOM 1199 OD1 ASP A 76 8.486 7.687 -7.583 1.00 0.00 O ATOM 1200 OD2 ASP A 76 10.388 8.527 -6.876 1.00 0.00 O ATOM 0 H ASP A 76 10.676 6.889 -11.821 1.00 0.00 H new ATOM 0 HA ASP A 76 10.150 5.864 -9.109 1.00 0.00 H new ATOM 0 HB2 ASP A 76 11.285 8.229 -9.204 1.00 0.00 H new ATOM 0 HB3 ASP A 76 9.743 8.774 -9.834 1.00 0.00 H new ATOM 1205 N VAL A 77 7.697 5.782 -9.684 1.00 0.00 N ATOM 1206 CA VAL A 77 6.265 5.710 -10.007 1.00 0.00 C ATOM 1207 C VAL A 77 5.608 7.091 -9.952 1.00 0.00 C ATOM 1208 O VAL A 77 4.797 7.397 -10.818 1.00 0.00 O ATOM 1209 CB VAL A 77 5.545 4.691 -9.100 1.00 0.00 C ATOM 1210 CG1 VAL A 77 5.406 5.131 -7.637 1.00 0.00 C ATOM 1211 CG2 VAL A 77 4.158 4.344 -9.651 1.00 0.00 C ATOM 0 H VAL A 77 7.965 5.232 -8.868 1.00 0.00 H new ATOM 0 HA VAL A 77 6.170 5.356 -11.034 1.00 0.00 H new ATOM 0 HB VAL A 77 6.190 3.812 -9.107 1.00 0.00 H new ATOM 0 HG11 VAL A 77 4.889 4.356 -7.072 1.00 0.00 H new ATOM 0 HG12 VAL A 77 6.396 5.292 -7.210 1.00 0.00 H new ATOM 0 HG13 VAL A 77 4.835 6.058 -7.589 1.00 0.00 H new ATOM 0 HG21 VAL A 77 3.674 3.624 -8.991 1.00 0.00 H new ATOM 0 HG22 VAL A 77 3.552 5.248 -9.708 1.00 0.00 H new ATOM 0 HG23 VAL A 77 4.260 3.913 -10.647 1.00 0.00 H new ATOM 1221 N LYS A 78 6.008 7.976 -9.030 1.00 0.00 N ATOM 1222 CA LYS A 78 5.448 9.338 -8.912 1.00 0.00 C ATOM 1223 C LYS A 78 5.706 10.173 -10.171 1.00 0.00 C ATOM 1224 O LYS A 78 4.816 10.898 -10.619 1.00 0.00 O ATOM 1225 CB LYS A 78 6.008 10.038 -7.662 1.00 0.00 C ATOM 1226 CG LYS A 78 5.590 9.335 -6.360 1.00 0.00 C ATOM 1227 CD LYS A 78 6.179 10.054 -5.137 1.00 0.00 C ATOM 1228 CE LYS A 78 5.876 9.321 -3.821 1.00 0.00 C ATOM 1229 NZ LYS A 78 4.435 9.371 -3.455 1.00 0.00 N ATOM 0 H LYS A 78 6.731 7.772 -8.340 1.00 0.00 H new ATOM 0 HA LYS A 78 4.367 9.246 -8.807 1.00 0.00 H new ATOM 0 HB2 LYS A 78 7.096 10.068 -7.722 1.00 0.00 H new ATOM 0 HB3 LYS A 78 5.661 11.071 -7.641 1.00 0.00 H new ATOM 0 HG2 LYS A 78 4.503 9.314 -6.286 1.00 0.00 H new ATOM 0 HG3 LYS A 78 5.929 8.299 -6.376 1.00 0.00 H new ATOM 0 HD2 LYS A 78 7.258 10.145 -5.258 1.00 0.00 H new ATOM 0 HD3 LYS A 78 5.777 11.066 -5.086 1.00 0.00 H new ATOM 0 HE2 LYS A 78 6.188 8.280 -3.909 1.00 0.00 H new ATOM 0 HE3 LYS A 78 6.466 9.764 -3.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 4.286 8.862 -2.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 4.139 10.362 -3.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 3.870 8.924 -4.206 1.00 0.00 H new ATOM 1243 N ASN A 79 6.880 10.016 -10.791 1.00 0.00 N ATOM 1244 CA ASN A 79 7.187 10.678 -12.062 1.00 0.00 C ATOM 1245 C ASN A 79 6.424 10.067 -13.250 1.00 0.00 C ATOM 1246 O ASN A 79 6.040 10.805 -14.159 1.00 0.00 O ATOM 1247 CB ASN A 79 8.710 10.683 -12.292 1.00 0.00 C ATOM 1248 CG ASN A 79 9.455 11.676 -11.410 1.00 0.00 C ATOM 1249 OD1 ASN A 79 8.947 12.719 -11.020 1.00 0.00 O ATOM 1250 ND2 ASN A 79 10.700 11.404 -11.092 1.00 0.00 N ATOM 0 H ASN A 79 7.636 9.433 -10.431 1.00 0.00 H new ATOM 0 HA ASN A 79 6.841 11.710 -11.996 1.00 0.00 H new ATOM 0 HB2 ASN A 79 9.100 9.682 -12.108 1.00 0.00 H new ATOM 0 HB3 ASN A 79 8.911 10.916 -13.338 1.00 0.00 H new ATOM 0 HD21 ASN A 79 11.236 12.060 -10.524 1.00 0.00 H new ATOM 0 HD22 ASN A 79 11.131 10.537 -11.413 1.00 0.00 H new ATOM 1257 N LEU A 80 6.118 8.765 -13.218 1.00 0.00 N ATOM 1258 CA LEU A 80 5.231 8.135 -14.202 1.00 0.00 C ATOM 1259 C LEU A 80 3.815 8.734 -14.152 1.00 0.00 C ATOM 1260 O LEU A 80 3.244 9.029 -15.202 1.00 0.00 O ATOM 1261 CB LEU A 80 5.201 6.615 -13.971 1.00 0.00 C ATOM 1262 CG LEU A 80 4.317 5.844 -14.965 1.00 0.00 C ATOM 1263 CD1 LEU A 80 4.796 5.994 -16.402 1.00 0.00 C ATOM 1264 CD2 LEU A 80 4.320 4.355 -14.624 1.00 0.00 C ATOM 0 H LEU A 80 6.476 8.121 -12.513 1.00 0.00 H new ATOM 0 HA LEU A 80 5.623 8.333 -15.200 1.00 0.00 H new ATOM 0 HB2 LEU A 80 6.219 6.229 -14.032 1.00 0.00 H new ATOM 0 HB3 LEU A 80 4.846 6.419 -12.959 1.00 0.00 H new ATOM 0 HG LEU A 80 3.315 6.265 -14.881 1.00 0.00 H new ATOM 0 HD11 LEU A 80 4.139 5.431 -17.065 1.00 0.00 H new ATOM 0 HD12 LEU A 80 4.780 7.047 -16.683 1.00 0.00 H new ATOM 0 HD13 LEU A 80 5.813 5.611 -16.488 1.00 0.00 H new ATOM 0 HD21 LEU A 80 3.691 3.818 -15.334 1.00 0.00 H new ATOM 0 HD22 LEU A 80 5.339 3.971 -14.679 1.00 0.00 H new ATOM 0 HD23 LEU A 80 3.932 4.212 -13.615 1.00 0.00 H new ATOM 1276 N ILE A 81 3.258 8.972 -12.956 1.00 0.00 N ATOM 1277 CA ILE A 81 1.930 9.597 -12.815 1.00 0.00 C ATOM 1278 C ILE A 81 1.935 11.005 -13.412 1.00 0.00 C ATOM 1279 O ILE A 81 1.069 11.341 -14.216 1.00 0.00 O ATOM 1280 CB ILE A 81 1.459 9.667 -11.346 1.00 0.00 C ATOM 1281 CG1 ILE A 81 1.674 8.375 -10.549 1.00 0.00 C ATOM 1282 CG2 ILE A 81 -0.017 10.089 -11.295 1.00 0.00 C ATOM 1283 CD1 ILE A 81 1.168 7.084 -11.204 1.00 0.00 C ATOM 0 H ILE A 81 3.706 8.741 -12.069 1.00 0.00 H new ATOM 0 HA ILE A 81 1.230 8.963 -13.359 1.00 0.00 H new ATOM 0 HB ILE A 81 2.087 10.414 -10.861 1.00 0.00 H new ATOM 0 HG12 ILE A 81 2.741 8.265 -10.355 1.00 0.00 H new ATOM 0 HG13 ILE A 81 1.184 8.483 -9.582 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -0.346 10.137 -10.257 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -0.131 11.069 -11.758 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -0.623 9.360 -11.834 1.00 0.00 H new ATOM 0 HD11 ILE A 81 1.375 6.238 -10.549 1.00 0.00 H new ATOM 0 HD12 ILE A 81 0.094 7.158 -11.372 1.00 0.00 H new ATOM 0 HD13 ILE A 81 1.675 6.937 -12.158 1.00 0.00 H new ATOM 1295 N LYS A 82 2.942 11.814 -13.063 1.00 0.00 N ATOM 1296 CA LYS A 82 3.108 13.183 -13.572 1.00 0.00 C ATOM 1297 C LYS A 82 3.230 13.220 -15.105 1.00 0.00 C ATOM 1298 O LYS A 82 2.586 14.044 -15.752 1.00 0.00 O ATOM 1299 CB LYS A 82 4.330 13.789 -12.861 1.00 0.00 C ATOM 1300 CG LYS A 82 4.644 15.238 -13.266 1.00 0.00 C ATOM 1301 CD LYS A 82 5.728 15.871 -12.374 1.00 0.00 C ATOM 1302 CE LYS A 82 7.046 15.082 -12.399 1.00 0.00 C ATOM 1303 NZ LYS A 82 8.069 15.678 -11.500 1.00 0.00 N ATOM 0 H LYS A 82 3.675 11.534 -12.411 1.00 0.00 H new ATOM 0 HA LYS A 82 2.223 13.780 -13.353 1.00 0.00 H new ATOM 0 HB2 LYS A 82 4.164 13.753 -11.784 1.00 0.00 H new ATOM 0 HB3 LYS A 82 5.202 13.169 -13.070 1.00 0.00 H new ATOM 0 HG2 LYS A 82 4.973 15.260 -14.305 1.00 0.00 H new ATOM 0 HG3 LYS A 82 3.734 15.835 -13.207 1.00 0.00 H new ATOM 0 HD2 LYS A 82 5.914 16.893 -12.704 1.00 0.00 H new ATOM 0 HD3 LYS A 82 5.362 15.929 -11.349 1.00 0.00 H new ATOM 0 HE2 LYS A 82 6.857 14.051 -12.100 1.00 0.00 H new ATOM 0 HE3 LYS A 82 7.432 15.053 -13.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 8.654 14.922 -11.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 8.673 16.327 -12.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 7.597 16.202 -10.736 1.00 0.00 H new ATOM 1317 N HIS A 83 3.965 12.274 -15.693 1.00 0.00 N ATOM 1318 CA HIS A 83 4.034 12.066 -17.143 1.00 0.00 C ATOM 1319 C HIS A 83 2.677 11.705 -17.760 1.00 0.00 C ATOM 1320 O HIS A 83 2.286 12.309 -18.757 1.00 0.00 O ATOM 1321 CB HIS A 83 5.083 10.986 -17.429 1.00 0.00 C ATOM 1322 CG HIS A 83 5.031 10.442 -18.832 1.00 0.00 C ATOM 1323 ND1 HIS A 83 5.498 11.065 -19.963 1.00 0.00 N ATOM 1324 CD2 HIS A 83 4.509 9.236 -19.213 1.00 0.00 C ATOM 1325 CE1 HIS A 83 5.291 10.254 -21.009 1.00 0.00 C ATOM 1326 NE2 HIS A 83 4.680 9.112 -20.609 1.00 0.00 N ATOM 0 H HIS A 83 4.541 11.618 -15.165 1.00 0.00 H new ATOM 0 HA HIS A 83 4.325 13.005 -17.613 1.00 0.00 H new ATOM 0 HB2 HIS A 83 6.075 11.399 -17.247 1.00 0.00 H new ATOM 0 HB3 HIS A 83 4.946 10.165 -16.726 1.00 0.00 H new ATOM 0 HD1 HIS A 83 5.929 11.989 -20.000 1.00 0.00 H new ATOM 0 HD2 HIS A 83 4.048 8.508 -18.562 1.00 0.00 H new ATOM 0 HE1 HIS A 83 5.571 10.478 -22.028 1.00 0.00 H new ATOM 1334 N ILE A 84 1.921 10.778 -17.169 1.00 0.00 N ATOM 1335 CA ILE A 84 0.579 10.414 -17.652 1.00 0.00 C ATOM 1336 C ILE A 84 -0.373 11.618 -17.572 1.00 0.00 C ATOM 1337 O ILE A 84 -1.084 11.896 -18.536 1.00 0.00 O ATOM 1338 CB ILE A 84 0.071 9.181 -16.880 1.00 0.00 C ATOM 1339 CG1 ILE A 84 0.870 7.925 -17.295 1.00 0.00 C ATOM 1340 CG2 ILE A 84 -1.438 8.942 -17.087 1.00 0.00 C ATOM 1341 CD1 ILE A 84 0.756 6.797 -16.267 1.00 0.00 C ATOM 0 H ILE A 84 2.217 10.257 -16.344 1.00 0.00 H new ATOM 0 HA ILE A 84 0.624 10.138 -18.706 1.00 0.00 H new ATOM 0 HB ILE A 84 0.226 9.378 -15.819 1.00 0.00 H new ATOM 0 HG12 ILE A 84 0.510 7.571 -18.261 1.00 0.00 H new ATOM 0 HG13 ILE A 84 1.919 8.191 -17.424 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -1.748 8.062 -16.523 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -1.995 9.811 -16.738 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -1.639 8.783 -18.146 1.00 0.00 H new ATOM 0 HD11 ILE A 84 1.335 5.937 -16.605 1.00 0.00 H new ATOM 0 HD12 ILE A 84 1.142 7.140 -15.307 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -0.290 6.510 -16.156 1.00 0.00 H new ATOM 1353 N ARG A 85 -0.333 12.390 -16.482 1.00 0.00 N ATOM 1354 CA ARG A 85 -1.121 13.627 -16.298 1.00 0.00 C ATOM 1355 C ARG A 85 -0.789 14.748 -17.296 1.00 0.00 C ATOM 1356 O ARG A 85 -1.643 15.597 -17.553 1.00 0.00 O ATOM 1357 CB ARG A 85 -0.941 14.141 -14.859 1.00 0.00 C ATOM 1358 CG ARG A 85 -1.656 13.241 -13.841 1.00 0.00 C ATOM 1359 CD ARG A 85 -1.456 13.713 -12.395 1.00 0.00 C ATOM 1360 NE ARG A 85 -2.093 15.021 -12.137 1.00 0.00 N ATOM 1361 CZ ARG A 85 -1.990 15.746 -11.036 1.00 0.00 C ATOM 1362 NH1 ARG A 85 -1.288 15.357 -10.010 1.00 0.00 N ATOM 1363 NH2 ARG A 85 -2.603 16.892 -10.944 1.00 0.00 N ATOM 0 H ARG A 85 0.260 12.173 -15.681 1.00 0.00 H new ATOM 0 HA ARG A 85 -2.159 13.356 -16.492 1.00 0.00 H new ATOM 0 HB2 ARG A 85 0.121 14.189 -14.620 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -1.330 15.156 -14.784 1.00 0.00 H new ATOM 0 HG2 ARG A 85 -2.722 13.218 -14.068 1.00 0.00 H new ATOM 0 HG3 ARG A 85 -1.286 12.220 -13.941 1.00 0.00 H new ATOM 0 HD2 ARG A 85 -1.869 12.970 -11.713 1.00 0.00 H new ATOM 0 HD3 ARG A 85 -0.389 13.783 -12.183 1.00 0.00 H new ATOM 0 HE ARG A 85 -2.671 15.404 -12.885 1.00 0.00 H new ATOM 0 HH11 ARG A 85 -0.794 14.465 -10.039 1.00 0.00 H new ATOM 0 HH12 ARG A 85 -1.232 15.944 -9.178 1.00 0.00 H new ATOM 0 HH21 ARG A 85 -3.165 17.234 -11.723 1.00 0.00 H new ATOM 0 HH22 ARG A 85 -2.520 17.448 -10.093 1.00 0.00 H new ATOM 1377 N ASP A 86 0.416 14.753 -17.863 1.00 0.00 N ATOM 1378 CA ASP A 86 0.887 15.765 -18.823 1.00 0.00 C ATOM 1379 C ASP A 86 0.745 15.327 -20.294 1.00 0.00 C ATOM 1380 O ASP A 86 0.292 16.112 -21.132 1.00 0.00 O ATOM 1381 CB ASP A 86 2.353 16.138 -18.523 1.00 0.00 C ATOM 1382 CG ASP A 86 2.559 17.017 -17.273 1.00 0.00 C ATOM 1383 OD1 ASP A 86 1.602 17.674 -16.795 1.00 0.00 O ATOM 1384 OD2 ASP A 86 3.718 17.114 -16.802 1.00 0.00 O ATOM 0 H ASP A 86 1.115 14.037 -17.666 1.00 0.00 H new ATOM 0 HA ASP A 86 0.244 16.636 -18.694 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.928 15.220 -18.402 1.00 0.00 H new ATOM 0 HB3 ASP A 86 2.764 16.660 -19.387 1.00 0.00 H new ATOM 1389 N ALA A 87 1.130 14.089 -20.620 1.00 0.00 N ATOM 1390 CA ALA A 87 1.212 13.565 -21.988 1.00 0.00 C ATOM 1391 C ALA A 87 0.005 12.699 -22.402 1.00 0.00 C ATOM 1392 O ALA A 87 -0.299 12.600 -23.594 1.00 0.00 O ATOM 1393 CB ALA A 87 2.526 12.778 -22.110 1.00 0.00 C ATOM 0 H ALA A 87 1.402 13.402 -19.917 1.00 0.00 H new ATOM 0 HA ALA A 87 1.192 14.410 -22.677 1.00 0.00 H new ATOM 0 HB1 ALA A 87 2.616 12.375 -23.119 1.00 0.00 H new ATOM 0 HB2 ALA A 87 3.367 13.441 -21.908 1.00 0.00 H new ATOM 0 HB3 ALA A 87 2.528 11.959 -21.390 1.00 0.00 H new ATOM 1399 N HIS A 88 -0.680 12.071 -21.438 1.00 0.00 N ATOM 1400 CA HIS A 88 -1.725 11.061 -21.663 1.00 0.00 C ATOM 1401 C HIS A 88 -3.004 11.312 -20.832 1.00 0.00 C ATOM 1402 O HIS A 88 -3.684 10.367 -20.420 1.00 0.00 O ATOM 1403 CB HIS A 88 -1.132 9.674 -21.379 1.00 0.00 C ATOM 1404 CG HIS A 88 0.179 9.372 -22.061 1.00 0.00 C ATOM 1405 ND1 HIS A 88 0.438 9.391 -23.412 1.00 0.00 N ATOM 1406 CD2 HIS A 88 1.333 9.000 -21.434 1.00 0.00 C ATOM 1407 CE1 HIS A 88 1.718 9.036 -23.603 1.00 0.00 C ATOM 1408 NE2 HIS A 88 2.315 8.763 -22.419 1.00 0.00 N ATOM 0 H HIS A 88 -0.518 12.257 -20.448 1.00 0.00 H new ATOM 0 HA HIS A 88 -2.045 11.126 -22.703 1.00 0.00 H new ATOM 0 HB2 HIS A 88 -0.993 9.572 -20.303 1.00 0.00 H new ATOM 0 HB3 HIS A 88 -1.859 8.920 -21.679 1.00 0.00 H new ATOM 0 HD2 HIS A 88 1.471 8.904 -20.367 1.00 0.00 H new ATOM 0 HE1 HIS A 88 2.204 8.976 -24.566 1.00 0.00 H new ATOM 0 HE2 HIS A 88 3.275 8.451 -22.270 1.00 0.00 H new