USER MOD reduce.3.24.130724 H: found=0, std=0, add=636, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 638 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 53 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 77 TYR OH : rot -49:sc= 0.0687 USER MOD Set 2.1: A 41 LYS NZ :NH3+ -142:sc= -2.49 (180deg=-0.192) USER MOD Set 2.2: A 80 MET CE :methyl 163:sc= -2.74 (180deg=-2.49!) USER MOD Set 3.1: A 25 THR OG1 : rot -141:sc= 0.366 USER MOD Set 3.2: A 67 HIS : no HD1:sc= 0.53 K(o=0.9,f=-0.81) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 110:sc= -0.33 USER MOD Single : A 18 LYS NZ :NH3+ -143:sc= -4.47! (180deg=-7.41!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.217 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 CYS SG : rot 29:sc= -1.06 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -157:sc= -0.0837 (180deg=-0.471) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0155 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0.582 K(o=0.58,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 CYS SG : rot 130:sc= -0.118 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 70 SER OG : rot 34:sc= 0.713 USER MOD Single : A 78 SER OG : rot 180:sc= 0 USER MOD Single : A 79 CYS SG : rot 180:sc= -0.633 USER MOD Single : A 81 CYS SG : rot 140:sc= -0.295 USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 86 THR OG1 : rot 140:sc= 0.0109 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 89 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N ALA A 9 11.625 23.752 -2.908 1.00 0.00 N ATOM 81 CA ALA A 9 11.261 23.307 -1.569 1.00 0.00 C ATOM 82 C ALA A 9 12.122 22.127 -1.129 1.00 0.00 C ATOM 83 O ALA A 9 12.789 21.495 -1.948 1.00 0.00 O ATOM 84 CB ALA A 9 9.787 22.934 -1.519 1.00 0.00 C ATOM 0 HA ALA A 9 11.440 24.131 -0.878 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.529 22.603 -0.513 1.00 0.00 H new ATOM 0 HB2 ALA A 9 9.183 23.802 -1.782 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.591 22.128 -2.227 1.00 0.00 H new ATOM 90 N ARG A 10 12.102 21.837 0.168 1.00 0.00 N ATOM 91 CA ARG A 10 12.883 20.735 0.716 1.00 0.00 C ATOM 92 C ARG A 10 12.045 19.904 1.683 1.00 0.00 C ATOM 93 O ARG A 10 10.858 20.169 1.879 1.00 0.00 O ATOM 94 CB ARG A 10 14.127 21.268 1.429 1.00 0.00 C ATOM 95 CG ARG A 10 13.823 21.961 2.747 1.00 0.00 C ATOM 96 CD ARG A 10 15.009 22.780 3.232 1.00 0.00 C ATOM 97 NE ARG A 10 15.903 21.997 4.082 1.00 0.00 N ATOM 98 CZ ARG A 10 16.851 21.196 3.609 1.00 0.00 C ATOM 99 NH1 ARG A 10 17.029 21.073 2.301 1.00 0.00 N ATOM 100 NH2 ARG A 10 17.625 20.517 4.446 1.00 0.00 N ATOM 0 H ARG A 10 11.554 22.350 0.858 1.00 0.00 H new ATOM 0 HA ARG A 10 13.193 20.096 -0.111 1.00 0.00 H new ATOM 0 HB2 ARG A 10 14.813 20.441 1.613 1.00 0.00 H new ATOM 0 HB3 ARG A 10 14.641 21.968 0.770 1.00 0.00 H new ATOM 0 HG2 ARG A 10 12.956 22.610 2.626 1.00 0.00 H new ATOM 0 HG3 ARG A 10 13.562 21.217 3.499 1.00 0.00 H new ATOM 0 HD2 ARG A 10 15.564 23.158 2.373 1.00 0.00 H new ATOM 0 HD3 ARG A 10 14.649 23.647 3.786 1.00 0.00 H new ATOM 0 HE ARG A 10 15.793 22.069 5.093 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.437 21.594 1.654 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.758 20.457 1.941 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.492 20.610 5.453 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.353 19.902 4.082 1.00 0.00 H new ATOM 114 N PHE A 11 12.670 18.898 2.286 1.00 0.00 N ATOM 115 CA PHE A 11 11.982 18.028 3.232 1.00 0.00 C ATOM 116 C PHE A 11 12.392 18.351 4.666 1.00 0.00 C ATOM 117 O PHE A 11 13.563 18.608 4.947 1.00 0.00 O ATOM 118 CB PHE A 11 12.286 16.560 2.922 1.00 0.00 C ATOM 119 CG PHE A 11 11.644 16.070 1.656 1.00 0.00 C ATOM 120 CD1 PHE A 11 12.289 16.210 0.437 1.00 0.00 C ATOM 121 CD2 PHE A 11 10.397 15.468 1.684 1.00 0.00 C ATOM 122 CE1 PHE A 11 11.700 15.761 -0.729 1.00 0.00 C ATOM 123 CE2 PHE A 11 9.803 15.016 0.520 1.00 0.00 C ATOM 124 CZ PHE A 11 10.456 15.162 -0.688 1.00 0.00 C ATOM 0 H PHE A 11 13.652 18.665 2.136 1.00 0.00 H new ATOM 0 HA PHE A 11 10.910 18.200 3.131 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.365 16.429 2.847 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.947 15.943 3.754 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.263 16.675 0.398 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.882 15.350 2.626 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.212 15.878 -1.673 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.830 14.549 0.556 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.995 14.809 -1.599 1.00 0.00 H new ATOM 134 N THR A 12 11.417 18.337 5.571 1.00 0.00 N ATOM 135 CA THR A 12 11.674 18.631 6.975 1.00 0.00 C ATOM 136 C THR A 12 11.444 17.400 7.845 1.00 0.00 C ATOM 137 O THR A 12 11.968 17.307 8.955 1.00 0.00 O ATOM 138 CB THR A 12 10.781 19.778 7.482 1.00 0.00 C ATOM 139 OG1 THR A 12 9.405 19.381 7.446 1.00 0.00 O ATOM 140 CG2 THR A 12 10.975 21.029 6.638 1.00 0.00 C ATOM 0 H THR A 12 10.443 18.125 5.356 1.00 0.00 H new ATOM 0 HA THR A 12 12.718 18.935 7.048 1.00 0.00 H new ATOM 0 HB THR A 12 11.067 20.004 8.509 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.844 20.116 7.772 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.334 21.826 7.015 1.00 0.00 H new ATOM 0 HG22 THR A 12 12.017 21.346 6.691 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.714 20.813 5.602 1.00 0.00 H new ATOM 148 N GLN A 13 10.658 16.458 7.334 1.00 0.00 N ATOM 149 CA GLN A 13 10.359 15.233 8.065 1.00 0.00 C ATOM 150 C GLN A 13 10.602 14.005 7.194 1.00 0.00 C ATOM 151 O GLN A 13 9.861 13.751 6.243 1.00 0.00 O ATOM 152 CB GLN A 13 8.911 15.247 8.556 1.00 0.00 C ATOM 153 CG GLN A 13 8.738 15.882 9.926 1.00 0.00 C ATOM 154 CD GLN A 13 7.457 15.450 10.612 1.00 0.00 C ATOM 155 OE1 GLN A 13 6.486 15.070 9.957 1.00 0.00 O ATOM 156 NE2 GLN A 13 7.447 15.507 11.939 1.00 0.00 N ATOM 0 H GLN A 13 10.217 16.520 6.416 1.00 0.00 H new ATOM 0 HA GLN A 13 11.026 15.182 8.926 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.297 15.786 7.835 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.538 14.223 8.590 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.589 15.619 10.554 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.742 16.967 9.822 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.274 15.828 12.442 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.612 15.230 12.455 1.00 0.00 H new ATOM 165 N ASP A 14 11.642 13.248 7.523 1.00 0.00 N ATOM 166 CA ASP A 14 11.982 12.046 6.770 1.00 0.00 C ATOM 167 C ASP A 14 10.726 11.268 6.393 1.00 0.00 C ATOM 168 O ASP A 14 9.835 11.067 7.220 1.00 0.00 O ATOM 169 CB ASP A 14 12.922 11.157 7.585 1.00 0.00 C ATOM 170 CG ASP A 14 14.025 11.947 8.262 1.00 0.00 C ATOM 171 OD1 ASP A 14 13.803 12.426 9.394 1.00 0.00 O ATOM 172 OD2 ASP A 14 15.110 12.086 7.660 1.00 0.00 O ATOM 0 H ASP A 14 12.265 13.445 8.306 1.00 0.00 H new ATOM 0 HA ASP A 14 12.487 12.352 5.854 1.00 0.00 H new ATOM 0 HB2 ASP A 14 12.347 10.621 8.340 1.00 0.00 H new ATOM 0 HB3 ASP A 14 13.366 10.407 6.931 1.00 0.00 H new ATOM 177 N LEU A 15 10.659 10.833 5.139 1.00 0.00 N ATOM 178 CA LEU A 15 9.511 10.078 4.651 1.00 0.00 C ATOM 179 C LEU A 15 9.094 9.010 5.658 1.00 0.00 C ATOM 180 O LEU A 15 9.931 8.443 6.361 1.00 0.00 O ATOM 181 CB LEU A 15 9.838 9.427 3.306 1.00 0.00 C ATOM 182 CG LEU A 15 8.658 9.217 2.357 1.00 0.00 C ATOM 183 CD1 LEU A 15 9.151 8.884 0.957 1.00 0.00 C ATOM 184 CD2 LEU A 15 7.743 8.118 2.878 1.00 0.00 C ATOM 0 H LEU A 15 11.387 10.991 4.442 1.00 0.00 H new ATOM 0 HA LEU A 15 8.680 10.771 4.519 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.581 10.042 2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.302 8.459 3.497 1.00 0.00 H new ATOM 0 HG LEU A 15 8.087 10.144 2.308 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.297 8.738 0.296 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.764 9.704 0.583 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.746 7.971 0.988 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.909 7.982 2.190 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.303 7.186 2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.361 8.397 3.860 1.00 0.00 H new ATOM 196 N LYS A 16 7.795 8.739 5.721 1.00 0.00 N ATOM 197 CA LYS A 16 7.265 7.737 6.638 1.00 0.00 C ATOM 198 C LYS A 16 6.588 6.604 5.874 1.00 0.00 C ATOM 199 O LYS A 16 6.103 6.795 4.759 1.00 0.00 O ATOM 200 CB LYS A 16 6.270 8.379 7.608 1.00 0.00 C ATOM 201 CG LYS A 16 5.722 7.413 8.644 1.00 0.00 C ATOM 202 CD LYS A 16 4.458 6.727 8.154 1.00 0.00 C ATOM 203 CE LYS A 16 3.275 7.683 8.138 1.00 0.00 C ATOM 204 NZ LYS A 16 2.571 7.716 9.450 1.00 0.00 N ATOM 0 H LYS A 16 7.089 9.200 5.147 1.00 0.00 H new ATOM 0 HA LYS A 16 8.099 7.322 7.204 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.758 9.209 8.119 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.440 8.798 7.039 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.477 6.662 8.878 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.510 7.951 9.568 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.622 6.333 7.151 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.231 5.877 8.797 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.621 8.685 7.886 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.576 7.382 7.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.771 8.379 9.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.218 6.765 9.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.231 8.027 10.191 1.00 0.00 H new ATOM 218 N THR A 17 6.557 5.422 6.482 1.00 0.00 N ATOM 219 CA THR A 17 5.939 4.258 5.860 1.00 0.00 C ATOM 220 C THR A 17 5.381 3.304 6.910 1.00 0.00 C ATOM 221 O THR A 17 5.503 3.546 8.111 1.00 0.00 O ATOM 222 CB THR A 17 6.942 3.497 4.972 1.00 0.00 C ATOM 223 OG1 THR A 17 6.315 2.341 4.405 1.00 0.00 O ATOM 224 CG2 THR A 17 8.163 3.075 5.775 1.00 0.00 C ATOM 0 H THR A 17 6.953 5.246 7.405 1.00 0.00 H new ATOM 0 HA THR A 17 5.123 4.628 5.239 1.00 0.00 H new ATOM 0 HB THR A 17 7.265 4.164 4.172 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.190 2.476 3.442 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.857 2.539 5.127 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.654 3.959 6.181 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.854 2.424 6.592 1.00 0.00 H new ATOM 232 N LYS A 18 4.769 2.218 6.450 1.00 0.00 N ATOM 233 CA LYS A 18 4.193 1.225 7.349 1.00 0.00 C ATOM 234 C LYS A 18 4.305 -0.176 6.756 1.00 0.00 C ATOM 235 O LYS A 18 4.439 -0.337 5.544 1.00 0.00 O ATOM 236 CB LYS A 18 2.726 1.555 7.634 1.00 0.00 C ATOM 237 CG LYS A 18 1.790 1.199 6.491 1.00 0.00 C ATOM 238 CD LYS A 18 1.331 -0.247 6.575 1.00 0.00 C ATOM 239 CE LYS A 18 -0.050 -0.430 5.965 1.00 0.00 C ATOM 240 NZ LYS A 18 -0.741 -1.632 6.508 1.00 0.00 N ATOM 0 H LYS A 18 4.659 2.003 5.459 1.00 0.00 H new ATOM 0 HA LYS A 18 4.753 1.250 8.284 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.410 1.022 8.531 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.637 2.620 7.848 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.923 1.859 6.511 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.296 1.366 5.540 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.046 -0.887 6.058 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.314 -0.565 7.618 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.654 0.456 6.161 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.040 -0.521 4.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.289 -2.089 5.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.035 -2.301 6.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.382 -1.347 7.275 1.00 0.00 H new ATOM 254 N GLU A 19 4.247 -1.185 7.620 1.00 0.00 N ATOM 255 CA GLU A 19 4.342 -2.572 7.179 1.00 0.00 C ATOM 256 C GLU A 19 2.954 -3.186 7.016 1.00 0.00 C ATOM 257 O GLU A 19 2.138 -3.155 7.935 1.00 0.00 O ATOM 258 CB GLU A 19 5.160 -3.393 8.178 1.00 0.00 C ATOM 259 CG GLU A 19 4.841 -4.878 8.152 1.00 0.00 C ATOM 260 CD GLU A 19 3.729 -5.252 9.112 1.00 0.00 C ATOM 261 OE1 GLU A 19 3.821 -4.883 10.301 1.00 0.00 O ATOM 262 OE2 GLU A 19 2.765 -5.916 8.673 1.00 0.00 O ATOM 0 H GLU A 19 4.135 -1.068 8.627 1.00 0.00 H new ATOM 0 HA GLU A 19 4.844 -2.586 6.211 1.00 0.00 H new ATOM 0 HB2 GLU A 19 6.220 -3.254 7.967 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.982 -3.009 9.183 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.555 -5.167 7.141 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.738 -5.443 8.403 1.00 0.00 H new ATOM 269 N ALA A 20 2.696 -3.744 5.837 1.00 0.00 N ATOM 270 CA ALA A 20 1.409 -4.367 5.553 1.00 0.00 C ATOM 271 C ALA A 20 1.591 -5.695 4.825 1.00 0.00 C ATOM 272 O ALA A 20 2.684 -6.012 4.356 1.00 0.00 O ATOM 273 CB ALA A 20 0.539 -3.428 4.731 1.00 0.00 C ATOM 0 H ALA A 20 3.361 -3.777 5.064 1.00 0.00 H new ATOM 0 HA ALA A 20 0.913 -4.568 6.502 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.419 -3.906 4.526 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.373 -2.505 5.287 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.039 -3.199 3.790 1.00 0.00 H new ATOM 279 N SER A 21 0.513 -6.468 4.736 1.00 0.00 N ATOM 280 CA SER A 21 0.556 -7.764 4.070 1.00 0.00 C ATOM 281 C SER A 21 0.054 -7.653 2.633 1.00 0.00 C ATOM 282 O SER A 21 -0.516 -6.636 2.241 1.00 0.00 O ATOM 283 CB SER A 21 -0.287 -8.784 4.839 1.00 0.00 C ATOM 284 OG SER A 21 0.240 -9.007 6.135 1.00 0.00 O ATOM 0 H SER A 21 -0.400 -6.219 5.117 1.00 0.00 H new ATOM 0 HA SER A 21 1.593 -8.101 4.050 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.314 -8.427 4.917 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.317 -9.724 4.289 1.00 0.00 H new ATOM 0 HG SER A 21 -0.317 -9.661 6.607 1.00 0.00 H new ATOM 290 N GLU A 22 0.273 -8.708 1.854 1.00 0.00 N ATOM 291 CA GLU A 22 -0.156 -8.729 0.460 1.00 0.00 C ATOM 292 C GLU A 22 -1.618 -8.311 0.335 1.00 0.00 C ATOM 293 O GLU A 22 -2.458 -8.701 1.145 1.00 0.00 O ATOM 294 CB GLU A 22 0.040 -10.124 -0.136 1.00 0.00 C ATOM 295 CG GLU A 22 1.406 -10.328 -0.771 1.00 0.00 C ATOM 296 CD GLU A 22 1.515 -11.649 -1.507 1.00 0.00 C ATOM 297 OE1 GLU A 22 1.051 -11.723 -2.664 1.00 0.00 O ATOM 298 OE2 GLU A 22 2.064 -12.608 -0.926 1.00 0.00 O ATOM 0 H GLU A 22 0.744 -9.558 2.164 1.00 0.00 H new ATOM 0 HA GLU A 22 0.456 -8.017 -0.093 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.102 -10.868 0.648 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.730 -10.301 -0.887 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.605 -9.512 -1.465 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.173 -10.283 0.003 1.00 0.00 H new ATOM 305 N GLY A 23 -1.915 -7.515 -0.688 1.00 0.00 N ATOM 306 CA GLY A 23 -3.275 -7.056 -0.901 1.00 0.00 C ATOM 307 C GLY A 23 -3.601 -5.814 -0.097 1.00 0.00 C ATOM 308 O GLY A 23 -4.461 -5.023 -0.485 1.00 0.00 O ATOM 0 H GLY A 23 -1.238 -7.180 -1.373 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.423 -6.848 -1.961 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.970 -7.852 -0.632 1.00 0.00 H new ATOM 312 N ALA A 24 -2.914 -5.641 1.027 1.00 0.00 N ATOM 313 CA ALA A 24 -3.135 -4.486 1.888 1.00 0.00 C ATOM 314 C ALA A 24 -2.748 -3.192 1.180 1.00 0.00 C ATOM 315 O ALA A 24 -2.325 -3.207 0.024 1.00 0.00 O ATOM 316 CB ALA A 24 -2.352 -4.636 3.184 1.00 0.00 C ATOM 0 H ALA A 24 -2.199 -6.287 1.363 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.198 -4.437 2.123 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.527 -3.766 3.817 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.680 -5.536 3.705 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.288 -4.714 2.959 1.00 0.00 H new ATOM 322 N THR A 25 -2.895 -2.072 1.882 1.00 0.00 N ATOM 323 CA THR A 25 -2.562 -0.769 1.320 1.00 0.00 C ATOM 324 C THR A 25 -1.567 -0.027 2.204 1.00 0.00 C ATOM 325 O THR A 25 -1.836 0.228 3.378 1.00 0.00 O ATOM 326 CB THR A 25 -3.820 0.102 1.138 1.00 0.00 C ATOM 327 OG1 THR A 25 -4.704 -0.507 0.190 1.00 0.00 O ATOM 328 CG2 THR A 25 -3.447 1.499 0.667 1.00 0.00 C ATOM 0 H THR A 25 -3.242 -2.042 2.841 1.00 0.00 H new ATOM 0 HA THR A 25 -2.111 -0.951 0.345 1.00 0.00 H new ATOM 0 HB THR A 25 -4.322 0.183 2.102 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.108 0.186 -0.372 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.351 2.096 0.546 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.798 1.970 1.405 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.924 1.434 -0.287 1.00 0.00 H new ATOM 336 N ALA A 26 -0.418 0.318 1.634 1.00 0.00 N ATOM 337 CA ALA A 26 0.617 1.034 2.370 1.00 0.00 C ATOM 338 C ALA A 26 0.396 2.541 2.301 1.00 0.00 C ATOM 339 O ALA A 26 0.121 3.091 1.233 1.00 0.00 O ATOM 340 CB ALA A 26 1.993 0.674 1.831 1.00 0.00 C ATOM 0 H ALA A 26 -0.180 0.113 0.664 1.00 0.00 H new ATOM 0 HA ALA A 26 0.559 0.733 3.416 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.756 1.216 2.390 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.157 -0.398 1.939 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.054 0.946 0.777 1.00 0.00 H new ATOM 346 N THR A 27 0.518 3.206 3.446 1.00 0.00 N ATOM 347 CA THR A 27 0.330 4.649 3.515 1.00 0.00 C ATOM 348 C THR A 27 1.603 5.348 3.978 1.00 0.00 C ATOM 349 O THR A 27 2.095 5.099 5.080 1.00 0.00 O ATOM 350 CB THR A 27 -0.821 5.021 4.468 1.00 0.00 C ATOM 351 OG1 THR A 27 -2.029 4.373 4.053 1.00 0.00 O ATOM 352 CG2 THR A 27 -1.033 6.527 4.500 1.00 0.00 C ATOM 0 H THR A 27 0.746 2.767 4.338 1.00 0.00 H new ATOM 0 HA THR A 27 0.081 4.983 2.508 1.00 0.00 H new ATOM 0 HB THR A 27 -0.555 4.687 5.471 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.756 4.613 4.665 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.851 6.765 5.180 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.121 7.016 4.844 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.279 6.881 3.499 1.00 0.00 H new ATOM 360 N LEU A 28 2.134 6.223 3.131 1.00 0.00 N ATOM 361 CA LEU A 28 3.351 6.959 3.454 1.00 0.00 C ATOM 362 C LEU A 28 3.078 8.458 3.529 1.00 0.00 C ATOM 363 O LEU A 28 2.365 9.010 2.691 1.00 0.00 O ATOM 364 CB LEU A 28 4.433 6.678 2.410 1.00 0.00 C ATOM 365 CG LEU A 28 4.768 5.206 2.170 1.00 0.00 C ATOM 366 CD1 LEU A 28 3.895 4.633 1.064 1.00 0.00 C ATOM 367 CD2 LEU A 28 6.242 5.043 1.827 1.00 0.00 C ATOM 0 H LEU A 28 1.741 6.440 2.215 1.00 0.00 H new ATOM 0 HA LEU A 28 3.700 6.623 4.430 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.119 7.117 1.463 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.345 7.193 2.713 1.00 0.00 H new ATOM 0 HG LEU A 28 4.566 4.653 3.087 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.148 3.584 0.907 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.846 4.715 1.349 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.065 5.189 0.142 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.462 3.989 1.659 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.470 5.609 0.924 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.851 5.414 2.652 1.00 0.00 H new ATOM 379 N GLN A 29 3.651 9.109 4.536 1.00 0.00 N ATOM 380 CA GLN A 29 3.469 10.544 4.719 1.00 0.00 C ATOM 381 C GLN A 29 4.815 11.252 4.841 1.00 0.00 C ATOM 382 O GLN A 29 5.731 10.754 5.496 1.00 0.00 O ATOM 383 CB GLN A 29 2.620 10.818 5.961 1.00 0.00 C ATOM 384 CG GLN A 29 1.124 10.773 5.698 1.00 0.00 C ATOM 385 CD GLN A 29 0.309 11.282 6.870 1.00 0.00 C ATOM 386 OE1 GLN A 29 0.184 12.489 7.077 1.00 0.00 O ATOM 387 NE2 GLN A 29 -0.251 10.361 7.647 1.00 0.00 N ATOM 0 H GLN A 29 4.245 8.666 5.237 1.00 0.00 H new ATOM 0 HA GLN A 29 2.952 10.934 3.842 1.00 0.00 H new ATOM 0 HB2 GLN A 29 2.868 10.085 6.729 1.00 0.00 H new ATOM 0 HB3 GLN A 29 2.881 11.798 6.360 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.896 11.371 4.815 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.829 9.748 5.474 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.122 9.371 7.439 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.810 10.644 8.452 1.00 0.00 H new ATOM 396 N CYS A 30 4.926 12.414 4.208 1.00 0.00 N ATOM 397 CA CYS A 30 6.161 13.190 4.245 1.00 0.00 C ATOM 398 C CYS A 30 5.862 14.685 4.292 1.00 0.00 C ATOM 399 O CYS A 30 4.948 15.165 3.624 1.00 0.00 O ATOM 400 CB CYS A 30 7.027 12.868 3.026 1.00 0.00 C ATOM 401 SG CYS A 30 6.298 13.371 1.450 1.00 0.00 S ATOM 0 H CYS A 30 4.176 12.840 3.663 1.00 0.00 H new ATOM 0 HA CYS A 30 6.705 12.918 5.149 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.993 13.359 3.140 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.216 11.795 3.001 1.00 0.00 H new ATOM 0 HG CYS A 30 5.527 14.401 1.637 1.00 0.00 H new ATOM 407 N GLU A 31 6.640 15.413 5.087 1.00 0.00 N ATOM 408 CA GLU A 31 6.456 16.854 5.223 1.00 0.00 C ATOM 409 C GLU A 31 7.442 17.613 4.340 1.00 0.00 C ATOM 410 O GLU A 31 8.446 17.058 3.891 1.00 0.00 O ATOM 411 CB GLU A 31 6.630 17.277 6.683 1.00 0.00 C ATOM 412 CG GLU A 31 5.823 18.509 7.059 1.00 0.00 C ATOM 413 CD GLU A 31 6.096 18.973 8.477 1.00 0.00 C ATOM 414 OE1 GLU A 31 5.901 18.170 9.413 1.00 0.00 O ATOM 415 OE2 GLU A 31 6.503 20.141 8.650 1.00 0.00 O ATOM 0 H GLU A 31 7.402 15.030 5.646 1.00 0.00 H new ATOM 0 HA GLU A 31 5.444 17.098 4.900 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.337 16.450 7.330 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.685 17.472 6.873 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.055 19.317 6.365 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.761 18.290 6.950 1.00 0.00 H new ATOM 422 N LEU A 32 7.150 18.886 4.096 1.00 0.00 N ATOM 423 CA LEU A 32 8.010 19.723 3.267 1.00 0.00 C ATOM 424 C LEU A 32 8.194 21.102 3.893 1.00 0.00 C ATOM 425 O LEU A 32 7.392 21.531 4.721 1.00 0.00 O ATOM 426 CB LEU A 32 7.419 19.862 1.863 1.00 0.00 C ATOM 427 CG LEU A 32 7.356 18.581 1.031 1.00 0.00 C ATOM 428 CD1 LEU A 32 6.372 18.738 -0.118 1.00 0.00 C ATOM 429 CD2 LEU A 32 8.737 18.217 0.507 1.00 0.00 C ATOM 0 H LEU A 32 6.324 19.361 4.461 1.00 0.00 H new ATOM 0 HA LEU A 32 8.986 19.243 3.198 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.409 20.262 1.954 1.00 0.00 H new ATOM 0 HB3 LEU A 32 8.006 20.599 1.315 1.00 0.00 H new ATOM 0 HG LEU A 32 7.008 17.771 1.672 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.341 17.816 -0.699 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.379 18.950 0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.690 19.560 -0.759 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.673 17.303 -0.083 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.114 19.026 -0.118 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.415 18.061 1.346 1.00 0.00 H new ATOM 441 N SER A 33 9.255 21.793 3.488 1.00 0.00 N ATOM 442 CA SER A 33 9.546 23.123 4.010 1.00 0.00 C ATOM 443 C SER A 33 8.472 24.120 3.586 1.00 0.00 C ATOM 444 O SER A 33 8.220 25.110 4.273 1.00 0.00 O ATOM 445 CB SER A 33 10.918 23.596 3.525 1.00 0.00 C ATOM 446 OG SER A 33 11.041 25.003 3.636 1.00 0.00 O ATOM 0 H SER A 33 9.927 21.454 2.800 1.00 0.00 H new ATOM 0 HA SER A 33 9.554 23.065 5.098 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.700 23.112 4.110 1.00 0.00 H new ATOM 0 HB3 SER A 33 11.064 23.296 2.487 1.00 0.00 H new ATOM 0 HG SER A 33 11.927 25.280 3.321 1.00 0.00 H new ATOM 452 N LYS A 34 7.842 23.851 2.447 1.00 0.00 N ATOM 453 CA LYS A 34 6.794 24.722 1.929 1.00 0.00 C ATOM 454 C LYS A 34 5.989 24.017 0.841 1.00 0.00 C ATOM 455 O LYS A 34 6.459 23.056 0.232 1.00 0.00 O ATOM 456 CB LYS A 34 7.402 26.011 1.373 1.00 0.00 C ATOM 457 CG LYS A 34 8.166 25.813 0.075 1.00 0.00 C ATOM 458 CD LYS A 34 8.315 27.118 -0.689 1.00 0.00 C ATOM 459 CE LYS A 34 9.582 27.857 -0.289 1.00 0.00 C ATOM 460 NZ LYS A 34 9.552 29.283 -0.718 1.00 0.00 N ATOM 0 H LYS A 34 8.039 23.037 1.865 1.00 0.00 H new ATOM 0 HA LYS A 34 6.123 24.969 2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.606 26.737 1.209 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.073 26.437 2.119 1.00 0.00 H new ATOM 0 HG2 LYS A 34 9.152 25.402 0.291 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.646 25.084 -0.547 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.334 26.914 -1.760 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.448 27.752 -0.501 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.706 27.806 0.793 1.00 0.00 H new ATOM 0 HE3 LYS A 34 10.446 27.362 -0.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.433 29.752 -0.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.459 29.332 -1.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.742 29.762 -0.275 1.00 0.00 H new ATOM 474 N VAL A 35 4.774 24.502 0.602 1.00 0.00 N ATOM 475 CA VAL A 35 3.906 23.919 -0.414 1.00 0.00 C ATOM 476 C VAL A 35 4.599 23.878 -1.771 1.00 0.00 C ATOM 477 O VAL A 35 4.876 24.916 -2.370 1.00 0.00 O ATOM 478 CB VAL A 35 2.589 24.708 -0.546 1.00 0.00 C ATOM 479 CG1 VAL A 35 1.699 24.087 -1.611 1.00 0.00 C ATOM 480 CG2 VAL A 35 1.870 24.771 0.793 1.00 0.00 C ATOM 0 H VAL A 35 4.369 25.296 1.098 1.00 0.00 H new ATOM 0 HA VAL A 35 3.681 22.902 -0.093 1.00 0.00 H new ATOM 0 HB VAL A 35 2.825 25.727 -0.854 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.774 24.658 -1.690 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.216 24.100 -2.570 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.468 23.058 -1.337 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.942 25.332 0.682 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.645 23.760 1.133 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.508 25.266 1.525 1.00 0.00 H new ATOM 490 N ALA A 36 4.875 22.670 -2.251 1.00 0.00 N ATOM 491 CA ALA A 36 5.533 22.492 -3.540 1.00 0.00 C ATOM 492 C ALA A 36 5.163 21.151 -4.165 1.00 0.00 C ATOM 493 O ALA A 36 4.812 20.193 -3.475 1.00 0.00 O ATOM 494 CB ALA A 36 7.042 22.604 -3.381 1.00 0.00 C ATOM 0 H ALA A 36 4.653 21.800 -1.767 1.00 0.00 H new ATOM 0 HA ALA A 36 5.189 23.281 -4.208 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.521 22.469 -4.351 1.00 0.00 H new ATOM 0 HB2 ALA A 36 7.294 23.588 -2.985 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.393 21.835 -2.693 1.00 0.00 H new ATOM 500 N PRO A 37 5.243 21.078 -5.502 1.00 0.00 N ATOM 501 CA PRO A 37 4.920 19.859 -6.249 1.00 0.00 C ATOM 502 C PRO A 37 5.949 18.756 -6.030 1.00 0.00 C ATOM 503 O PRO A 37 7.146 19.022 -5.922 1.00 0.00 O ATOM 504 CB PRO A 37 4.935 20.323 -7.708 1.00 0.00 C ATOM 505 CG PRO A 37 5.838 21.508 -7.719 1.00 0.00 C ATOM 506 CD PRO A 37 5.655 22.181 -6.387 1.00 0.00 C ATOM 0 HA PRO A 37 3.970 19.427 -5.935 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.303 19.539 -8.369 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.934 20.585 -8.051 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.875 21.207 -7.865 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.585 22.184 -8.536 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.577 22.649 -6.043 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.898 22.964 -6.433 1.00 0.00 H new ATOM 514 N VAL A 38 5.475 17.515 -5.966 1.00 0.00 N ATOM 515 CA VAL A 38 6.355 16.371 -5.762 1.00 0.00 C ATOM 516 C VAL A 38 6.047 15.256 -6.755 1.00 0.00 C ATOM 517 O VAL A 38 5.130 15.372 -7.568 1.00 0.00 O ATOM 518 CB VAL A 38 6.230 15.816 -4.330 1.00 0.00 C ATOM 519 CG1 VAL A 38 6.425 16.926 -3.308 1.00 0.00 C ATOM 520 CG2 VAL A 38 4.884 15.133 -4.139 1.00 0.00 C ATOM 0 H VAL A 38 4.487 17.277 -6.053 1.00 0.00 H new ATOM 0 HA VAL A 38 7.374 16.724 -5.921 1.00 0.00 H new ATOM 0 HB VAL A 38 7.013 15.073 -4.177 1.00 0.00 H new ATOM 0 HG11 VAL A 38 6.333 16.515 -2.303 1.00 0.00 H new ATOM 0 HG12 VAL A 38 7.415 17.365 -3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 38 5.667 17.695 -3.456 1.00 0.00 H new ATOM 0 HG21 VAL A 38 4.813 14.747 -3.122 1.00 0.00 H new ATOM 0 HG22 VAL A 38 4.083 15.852 -4.311 1.00 0.00 H new ATOM 0 HG23 VAL A 38 4.790 14.310 -4.847 1.00 0.00 H new ATOM 530 N GLU A 39 6.819 14.177 -6.684 1.00 0.00 N ATOM 531 CA GLU A 39 6.628 13.041 -7.578 1.00 0.00 C ATOM 532 C GLU A 39 7.235 11.773 -6.985 1.00 0.00 C ATOM 533 O GLU A 39 8.455 11.647 -6.879 1.00 0.00 O ATOM 534 CB GLU A 39 7.254 13.328 -8.945 1.00 0.00 C ATOM 535 CG GLU A 39 6.805 12.369 -10.034 1.00 0.00 C ATOM 536 CD GLU A 39 7.143 12.867 -11.426 1.00 0.00 C ATOM 537 OE1 GLU A 39 8.239 13.439 -11.602 1.00 0.00 O ATOM 538 OE2 GLU A 39 6.311 12.685 -12.339 1.00 0.00 O ATOM 0 H GLU A 39 7.583 14.065 -6.017 1.00 0.00 H new ATOM 0 HA GLU A 39 5.556 12.886 -7.702 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.003 14.346 -9.243 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.339 13.280 -8.855 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.276 11.399 -9.875 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.728 12.217 -9.958 1.00 0.00 H new ATOM 545 N TRP A 40 6.375 10.837 -6.600 1.00 0.00 N ATOM 546 CA TRP A 40 6.826 9.579 -6.016 1.00 0.00 C ATOM 547 C TRP A 40 7.486 8.696 -7.070 1.00 0.00 C ATOM 548 O TRP A 40 7.073 8.681 -8.230 1.00 0.00 O ATOM 549 CB TRP A 40 5.650 8.839 -5.377 1.00 0.00 C ATOM 550 CG TRP A 40 4.901 9.666 -4.377 1.00 0.00 C ATOM 551 CD1 TRP A 40 3.980 10.639 -4.643 1.00 0.00 C ATOM 552 CD2 TRP A 40 5.010 9.594 -2.951 1.00 0.00 C ATOM 553 NE1 TRP A 40 3.511 11.177 -3.469 1.00 0.00 N ATOM 554 CE2 TRP A 40 4.126 10.552 -2.416 1.00 0.00 C ATOM 555 CE3 TRP A 40 5.767 8.812 -2.074 1.00 0.00 C ATOM 556 CZ2 TRP A 40 3.982 10.747 -1.045 1.00 0.00 C ATOM 557 CZ3 TRP A 40 5.622 9.008 -0.714 1.00 0.00 C ATOM 558 CH2 TRP A 40 4.735 9.968 -0.210 1.00 0.00 C ATOM 0 H TRP A 40 5.362 10.925 -6.682 1.00 0.00 H new ATOM 0 HA TRP A 40 7.563 9.808 -5.246 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.963 8.518 -6.160 1.00 0.00 H new ATOM 0 HB3 TRP A 40 6.020 7.937 -4.888 1.00 0.00 H new ATOM 0 HD1 TRP A 40 3.666 10.941 -5.631 1.00 0.00 H new ATOM 0 HE1 TRP A 40 2.817 11.921 -3.393 1.00 0.00 H new ATOM 0 HE3 TRP A 40 6.453 8.068 -2.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.300 11.487 -0.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.203 8.410 -0.027 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.644 10.096 0.859 1.00 0.00 H new ATOM 569 N LYS A 41 8.513 7.960 -6.660 1.00 0.00 N ATOM 570 CA LYS A 41 9.230 7.072 -7.568 1.00 0.00 C ATOM 571 C LYS A 41 9.550 5.744 -6.890 1.00 0.00 C ATOM 572 O LYS A 41 9.772 5.690 -5.680 1.00 0.00 O ATOM 573 CB LYS A 41 10.522 7.736 -8.048 1.00 0.00 C ATOM 574 CG LYS A 41 10.337 8.610 -9.277 1.00 0.00 C ATOM 575 CD LYS A 41 11.597 8.654 -10.125 1.00 0.00 C ATOM 576 CE LYS A 41 11.541 9.778 -11.148 1.00 0.00 C ATOM 577 NZ LYS A 41 11.866 11.098 -10.541 1.00 0.00 N ATOM 0 H LYS A 41 8.868 7.961 -5.704 1.00 0.00 H new ATOM 0 HA LYS A 41 8.588 6.876 -8.427 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.931 8.342 -7.240 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.257 6.963 -8.270 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.509 8.229 -9.874 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.069 9.621 -8.969 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.466 8.790 -9.481 1.00 0.00 H new ATOM 0 HD3 LYS A 41 11.726 7.700 -10.637 1.00 0.00 H new ATOM 0 HE2 LYS A 41 12.241 9.568 -11.957 1.00 0.00 H new ATOM 0 HE3 LYS A 41 10.546 9.817 -11.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 11.259 11.832 -10.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 11.702 11.058 -9.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 12.864 11.328 -10.724 1.00 0.00 H new ATOM 591 N LYS A 42 9.575 4.674 -7.677 1.00 0.00 N ATOM 592 CA LYS A 42 9.870 3.345 -7.155 1.00 0.00 C ATOM 593 C LYS A 42 11.107 2.759 -7.828 1.00 0.00 C ATOM 594 O LYS A 42 11.198 1.550 -8.037 1.00 0.00 O ATOM 595 CB LYS A 42 8.674 2.415 -7.363 1.00 0.00 C ATOM 596 CG LYS A 42 8.815 1.075 -6.661 1.00 0.00 C ATOM 597 CD LYS A 42 7.470 0.389 -6.493 1.00 0.00 C ATOM 598 CE LYS A 42 7.628 -1.116 -6.335 1.00 0.00 C ATOM 599 NZ LYS A 42 8.149 -1.752 -7.576 1.00 0.00 N ATOM 0 H LYS A 42 9.394 4.701 -8.680 1.00 0.00 H new ATOM 0 HA LYS A 42 10.068 3.437 -6.087 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.772 2.911 -7.003 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.539 2.244 -8.431 1.00 0.00 H new ATOM 0 HG2 LYS A 42 9.483 0.432 -7.234 1.00 0.00 H new ATOM 0 HG3 LYS A 42 9.274 1.222 -5.683 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.959 0.796 -5.620 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.842 0.601 -7.358 1.00 0.00 H new ATOM 0 HE2 LYS A 42 8.306 -1.325 -5.508 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.665 -1.557 -6.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 7.886 -2.758 -7.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.741 -1.278 -8.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 9.185 -1.665 -7.602 1.00 0.00 H new ATOM 613 N GLY A 43 12.059 3.624 -8.165 1.00 0.00 N ATOM 614 CA GLY A 43 13.278 3.173 -8.809 1.00 0.00 C ATOM 615 C GLY A 43 13.629 3.999 -10.031 1.00 0.00 C ATOM 616 O GLY A 43 13.387 5.205 -10.081 1.00 0.00 O ATOM 0 H GLY A 43 12.007 4.630 -8.003 1.00 0.00 H new ATOM 0 HA2 GLY A 43 14.100 3.219 -8.095 1.00 0.00 H new ATOM 0 HA3 GLY A 43 13.166 2.129 -9.100 1.00 0.00 H new ATOM 620 N PRO A 44 14.214 3.345 -11.045 1.00 0.00 N ATOM 621 CA PRO A 44 14.612 4.008 -12.290 1.00 0.00 C ATOM 622 C PRO A 44 13.412 4.435 -13.129 1.00 0.00 C ATOM 623 O PRO A 44 13.569 4.955 -14.233 1.00 0.00 O ATOM 624 CB PRO A 44 15.420 2.933 -13.021 1.00 0.00 C ATOM 625 CG PRO A 44 14.905 1.642 -12.486 1.00 0.00 C ATOM 626 CD PRO A 44 14.531 1.907 -11.054 1.00 0.00 C ATOM 0 HA PRO A 44 15.169 4.926 -12.103 1.00 0.00 H new ATOM 0 HB2 PRO A 44 15.280 2.998 -14.100 1.00 0.00 H new ATOM 0 HB3 PRO A 44 16.488 3.043 -12.831 1.00 0.00 H new ATOM 0 HG2 PRO A 44 14.043 1.299 -13.058 1.00 0.00 H new ATOM 0 HG3 PRO A 44 15.663 0.862 -12.553 1.00 0.00 H new ATOM 0 HD2 PRO A 44 13.677 1.305 -10.744 1.00 0.00 H new ATOM 0 HD3 PRO A 44 15.350 1.672 -10.375 1.00 0.00 H new ATOM 634 N GLU A 45 12.214 4.211 -12.597 1.00 0.00 N ATOM 635 CA GLU A 45 10.988 4.573 -13.298 1.00 0.00 C ATOM 636 C GLU A 45 10.215 5.640 -12.527 1.00 0.00 C ATOM 637 O GLU A 45 10.567 5.985 -11.399 1.00 0.00 O ATOM 638 CB GLU A 45 10.108 3.338 -13.503 1.00 0.00 C ATOM 639 CG GLU A 45 10.452 2.547 -14.754 1.00 0.00 C ATOM 640 CD GLU A 45 9.931 3.201 -16.019 1.00 0.00 C ATOM 641 OE1 GLU A 45 8.881 3.873 -15.950 1.00 0.00 O ATOM 642 OE2 GLU A 45 10.574 3.041 -17.078 1.00 0.00 O ATOM 0 H GLU A 45 12.067 3.781 -11.684 1.00 0.00 H new ATOM 0 HA GLU A 45 11.263 4.980 -14.271 1.00 0.00 H new ATOM 0 HB2 GLU A 45 10.202 2.687 -12.634 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.065 3.650 -13.556 1.00 0.00 H new ATOM 0 HG2 GLU A 45 11.534 2.439 -14.825 1.00 0.00 H new ATOM 0 HG3 GLU A 45 10.036 1.543 -14.671 1.00 0.00 H new ATOM 649 N THR A 46 9.159 6.160 -13.146 1.00 0.00 N ATOM 650 CA THR A 46 8.337 7.188 -12.520 1.00 0.00 C ATOM 651 C THR A 46 6.900 6.710 -12.343 1.00 0.00 C ATOM 652 O THR A 46 6.353 6.022 -13.206 1.00 0.00 O ATOM 653 CB THR A 46 8.336 8.487 -13.348 1.00 0.00 C ATOM 654 OG1 THR A 46 9.672 8.817 -13.744 1.00 0.00 O ATOM 655 CG2 THR A 46 7.740 9.637 -12.550 1.00 0.00 C ATOM 0 H THR A 46 8.853 5.886 -14.080 1.00 0.00 H new ATOM 0 HA THR A 46 8.773 7.390 -11.542 1.00 0.00 H new ATOM 0 HB THR A 46 7.724 8.325 -14.235 1.00 0.00 H new ATOM 0 HG1 THR A 46 9.662 9.643 -14.271 1.00 0.00 H new ATOM 0 HG21 THR A 46 7.750 10.543 -13.155 1.00 0.00 H new ATOM 0 HG22 THR A 46 6.713 9.395 -12.275 1.00 0.00 H new ATOM 0 HG23 THR A 46 8.329 9.797 -11.647 1.00 0.00 H new ATOM 663 N LEU A 47 6.293 7.080 -11.221 1.00 0.00 N ATOM 664 CA LEU A 47 4.918 6.690 -10.931 1.00 0.00 C ATOM 665 C LEU A 47 3.985 7.895 -10.993 1.00 0.00 C ATOM 666 O LEU A 47 4.435 9.036 -11.098 1.00 0.00 O ATOM 667 CB LEU A 47 4.833 6.036 -9.551 1.00 0.00 C ATOM 668 CG LEU A 47 5.660 4.764 -9.358 1.00 0.00 C ATOM 669 CD1 LEU A 47 7.046 5.103 -8.834 1.00 0.00 C ATOM 670 CD2 LEU A 47 4.950 3.805 -8.414 1.00 0.00 C ATOM 0 H LEU A 47 6.731 7.650 -10.497 1.00 0.00 H new ATOM 0 HA LEU A 47 4.603 5.971 -11.687 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.147 6.766 -8.805 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.789 5.801 -9.346 1.00 0.00 H new ATOM 0 HG LEU A 47 5.770 4.275 -10.326 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.620 4.186 -8.703 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.556 5.751 -9.547 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.958 5.616 -7.876 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.553 2.905 -8.288 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.809 4.285 -7.446 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.979 3.536 -8.831 1.00 0.00 H new ATOM 682 N ARG A 48 2.684 7.634 -10.926 1.00 0.00 N ATOM 683 CA ARG A 48 1.687 8.698 -10.974 1.00 0.00 C ATOM 684 C ARG A 48 0.462 8.333 -10.141 1.00 0.00 C ATOM 685 O ARG A 48 0.429 7.287 -9.492 1.00 0.00 O ATOM 686 CB ARG A 48 1.271 8.971 -12.421 1.00 0.00 C ATOM 687 CG ARG A 48 2.314 9.734 -13.221 1.00 0.00 C ATOM 688 CD ARG A 48 1.817 10.054 -14.622 1.00 0.00 C ATOM 689 NE ARG A 48 0.979 11.250 -14.646 1.00 0.00 N ATOM 690 CZ ARG A 48 1.425 12.465 -14.348 1.00 0.00 C ATOM 691 NH1 ARG A 48 2.693 12.645 -14.006 1.00 0.00 N ATOM 692 NH2 ARG A 48 0.601 13.504 -14.393 1.00 0.00 N ATOM 0 H ARG A 48 2.295 6.695 -10.838 1.00 0.00 H new ATOM 0 HA ARG A 48 2.134 9.600 -10.555 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.068 8.022 -12.917 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.339 9.537 -12.422 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.566 10.659 -12.703 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.229 9.145 -13.284 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.670 10.196 -15.286 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.250 9.207 -15.008 1.00 0.00 H new ATOM 0 HE ARG A 48 -0.002 11.147 -14.906 1.00 0.00 H new ATOM 0 HH11 ARG A 48 3.330 11.849 -13.971 1.00 0.00 H new ATOM 0 HH12 ARG A 48 3.032 13.580 -13.778 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.375 13.370 -14.656 1.00 0.00 H new ATOM 0 HH22 ARG A 48 0.944 14.437 -14.164 1.00 0.00 H new ATOM 706 N ASP A 49 -0.543 9.201 -10.165 1.00 0.00 N ATOM 707 CA ASP A 49 -1.771 8.970 -9.413 1.00 0.00 C ATOM 708 C ASP A 49 -2.909 8.560 -10.343 1.00 0.00 C ATOM 709 O ASP A 49 -3.331 9.333 -11.202 1.00 0.00 O ATOM 710 CB ASP A 49 -2.160 10.227 -8.634 1.00 0.00 C ATOM 711 CG ASP A 49 -2.656 11.339 -9.537 1.00 0.00 C ATOM 712 OD1 ASP A 49 -1.847 11.864 -10.329 1.00 0.00 O ATOM 713 OD2 ASP A 49 -3.854 11.683 -9.452 1.00 0.00 O ATOM 0 H ASP A 49 -0.532 10.071 -10.697 1.00 0.00 H new ATOM 0 HA ASP A 49 -1.590 8.157 -8.710 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.936 9.977 -7.911 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.299 10.580 -8.067 1.00 0.00 H new ATOM 756 N TYR A 53 -2.494 3.086 -7.656 1.00 0.00 N ATOM 757 CA TYR A 53 -1.831 4.042 -6.778 1.00 0.00 C ATOM 758 C TYR A 53 -2.705 5.272 -6.552 1.00 0.00 C ATOM 759 O TYR A 53 -3.336 5.777 -7.480 1.00 0.00 O ATOM 760 CB TYR A 53 -0.484 4.462 -7.371 1.00 0.00 C ATOM 761 CG TYR A 53 0.627 3.471 -7.111 1.00 0.00 C ATOM 762 CD1 TYR A 53 0.451 2.116 -7.363 1.00 0.00 C ATOM 763 CD2 TYR A 53 1.855 3.890 -6.613 1.00 0.00 C ATOM 764 CE1 TYR A 53 1.464 1.207 -7.125 1.00 0.00 C ATOM 765 CE2 TYR A 53 2.874 2.988 -6.374 1.00 0.00 C ATOM 766 CZ TYR A 53 2.673 1.648 -6.631 1.00 0.00 C ATOM 767 OH TYR A 53 3.685 0.746 -6.395 1.00 0.00 O ATOM 0 HA TYR A 53 -1.662 3.557 -5.817 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.596 4.596 -8.447 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.200 5.430 -6.958 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.494 1.767 -7.752 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.015 4.938 -6.409 1.00 0.00 H new ATOM 0 HE1 TYR A 53 1.309 0.157 -7.325 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.823 3.330 -5.988 1.00 0.00 H new ATOM 0 HH TYR A 53 4.471 1.219 -6.049 1.00 0.00 H new ATOM 777 N SER A 54 -2.736 5.748 -5.312 1.00 0.00 N ATOM 778 CA SER A 54 -3.535 6.916 -4.961 1.00 0.00 C ATOM 779 C SER A 54 -2.793 7.802 -3.965 1.00 0.00 C ATOM 780 O SER A 54 -2.496 7.383 -2.845 1.00 0.00 O ATOM 781 CB SER A 54 -4.880 6.483 -4.374 1.00 0.00 C ATOM 782 OG SER A 54 -5.862 6.356 -5.387 1.00 0.00 O ATOM 0 H SER A 54 -2.217 5.343 -4.533 1.00 0.00 H new ATOM 0 HA SER A 54 -3.712 7.491 -5.870 1.00 0.00 H new ATOM 0 HB2 SER A 54 -4.764 5.532 -3.854 1.00 0.00 H new ATOM 0 HB3 SER A 54 -5.209 7.212 -3.634 1.00 0.00 H new ATOM 0 HG SER A 54 -6.711 6.077 -4.986 1.00 0.00 H new ATOM 788 N LEU A 55 -2.497 9.029 -4.380 1.00 0.00 N ATOM 789 CA LEU A 55 -1.790 9.976 -3.525 1.00 0.00 C ATOM 790 C LEU A 55 -2.517 11.316 -3.479 1.00 0.00 C ATOM 791 O LEU A 55 -3.125 11.739 -4.463 1.00 0.00 O ATOM 792 CB LEU A 55 -0.359 10.176 -4.026 1.00 0.00 C ATOM 793 CG LEU A 55 -0.146 10.015 -5.532 1.00 0.00 C ATOM 794 CD1 LEU A 55 0.996 10.899 -6.008 1.00 0.00 C ATOM 795 CD2 LEU A 55 0.124 8.558 -5.880 1.00 0.00 C ATOM 0 H LEU A 55 -2.736 9.391 -5.303 1.00 0.00 H new ATOM 0 HA LEU A 55 -1.761 9.565 -2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -0.031 11.175 -3.738 1.00 0.00 H new ATOM 0 HB3 LEU A 55 0.288 9.466 -3.510 1.00 0.00 H new ATOM 0 HG LEU A 55 -1.057 10.327 -6.043 1.00 0.00 H new ATOM 0 HD11 LEU A 55 1.132 10.771 -7.082 1.00 0.00 H new ATOM 0 HD12 LEU A 55 0.762 11.942 -5.794 1.00 0.00 H new ATOM 0 HD13 LEU A 55 1.913 10.619 -5.490 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.273 8.462 -6.956 1.00 0.00 H new ATOM 0 HD22 LEU A 55 1.019 8.219 -5.358 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -0.726 7.948 -5.576 1.00 0.00 H new ATOM 807 N LYS A 56 -2.448 11.982 -2.331 1.00 0.00 N ATOM 808 CA LYS A 56 -3.096 13.276 -2.157 1.00 0.00 C ATOM 809 C LYS A 56 -2.130 14.292 -1.555 1.00 0.00 C ATOM 810 O LYS A 56 -1.288 13.944 -0.727 1.00 0.00 O ATOM 811 CB LYS A 56 -4.329 13.136 -1.262 1.00 0.00 C ATOM 812 CG LYS A 56 -5.083 14.439 -1.057 1.00 0.00 C ATOM 813 CD LYS A 56 -6.030 14.355 0.129 1.00 0.00 C ATOM 814 CE LYS A 56 -7.366 13.744 -0.266 1.00 0.00 C ATOM 815 NZ LYS A 56 -8.160 13.330 0.923 1.00 0.00 N ATOM 0 H LYS A 56 -1.949 11.646 -1.507 1.00 0.00 H new ATOM 0 HA LYS A 56 -3.406 13.634 -3.139 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -5.004 12.400 -1.700 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.021 12.748 -0.291 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.373 15.251 -0.900 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -5.647 14.679 -1.958 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -5.574 13.757 0.918 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -6.192 15.352 0.538 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -7.937 14.466 -0.850 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -7.194 12.879 -0.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -9.063 12.919 0.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -7.627 12.622 1.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -8.346 14.159 1.522 1.00 0.00 H new ATOM 829 N GLN A 57 -2.259 15.546 -1.975 1.00 0.00 N ATOM 830 CA GLN A 57 -1.397 16.611 -1.475 1.00 0.00 C ATOM 831 C GLN A 57 -2.153 17.511 -0.503 1.00 0.00 C ATOM 832 O GLN A 57 -3.256 17.971 -0.797 1.00 0.00 O ATOM 833 CB GLN A 57 -0.850 17.441 -2.638 1.00 0.00 C ATOM 834 CG GLN A 57 -0.141 18.711 -2.198 1.00 0.00 C ATOM 835 CD GLN A 57 0.951 19.133 -3.160 1.00 0.00 C ATOM 836 OE1 GLN A 57 0.734 19.208 -4.370 1.00 0.00 O ATOM 837 NE2 GLN A 57 2.135 19.411 -2.627 1.00 0.00 N ATOM 0 H GLN A 57 -2.951 15.850 -2.660 1.00 0.00 H new ATOM 0 HA GLN A 57 -0.564 16.151 -0.943 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -0.157 16.829 -3.216 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -1.672 17.705 -3.303 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -0.870 19.516 -2.106 1.00 0.00 H new ATOM 0 HG3 GLN A 57 0.291 18.557 -1.209 1.00 0.00 H new ATOM 0 HE21 GLN A 57 2.271 19.336 -1.619 1.00 0.00 H new ATOM 0 HE22 GLN A 57 2.909 19.700 -3.226 1.00 0.00 H new ATOM 846 N ASP A 58 -1.551 17.758 0.655 1.00 0.00 N ATOM 847 CA ASP A 58 -2.167 18.605 1.671 1.00 0.00 C ATOM 848 C ASP A 58 -1.197 19.686 2.138 1.00 0.00 C ATOM 849 O ASP A 58 -0.397 19.466 3.046 1.00 0.00 O ATOM 850 CB ASP A 58 -2.620 17.760 2.863 1.00 0.00 C ATOM 851 CG ASP A 58 -3.819 18.358 3.573 1.00 0.00 C ATOM 852 OD1 ASP A 58 -3.652 19.398 4.243 1.00 0.00 O ATOM 853 OD2 ASP A 58 -4.923 17.785 3.460 1.00 0.00 O ATOM 0 H ASP A 58 -0.638 17.384 0.914 1.00 0.00 H new ATOM 0 HA ASP A 58 -3.037 19.089 1.227 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -2.868 16.756 2.520 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -1.795 17.661 3.569 1.00 0.00 H new ATOM 858 N GLY A 59 -1.274 20.855 1.509 1.00 0.00 N ATOM 859 CA GLY A 59 -0.398 21.952 1.872 1.00 0.00 C ATOM 860 C GLY A 59 1.065 21.554 1.861 1.00 0.00 C ATOM 861 O GLY A 59 1.692 21.491 0.803 1.00 0.00 O ATOM 0 H GLY A 59 -1.928 21.061 0.754 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -0.551 22.780 1.180 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -0.666 22.313 2.865 1.00 0.00 H new ATOM 865 N THR A 60 1.613 21.286 3.043 1.00 0.00 N ATOM 866 CA THR A 60 3.011 20.895 3.166 1.00 0.00 C ATOM 867 C THR A 60 3.139 19.426 3.553 1.00 0.00 C ATOM 868 O THR A 60 4.054 19.045 4.283 1.00 0.00 O ATOM 869 CB THR A 60 3.745 21.756 4.212 1.00 0.00 C ATOM 870 OG1 THR A 60 3.153 21.569 5.502 1.00 0.00 O ATOM 871 CG2 THR A 60 3.695 23.228 3.833 1.00 0.00 C ATOM 0 H THR A 60 1.109 21.333 3.928 1.00 0.00 H new ATOM 0 HA THR A 60 3.470 21.052 2.190 1.00 0.00 H new ATOM 0 HB THR A 60 4.788 21.441 4.242 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.626 22.118 6.162 1.00 0.00 H new ATOM 0 HG21 THR A 60 4.220 23.816 4.586 1.00 0.00 H new ATOM 0 HG22 THR A 60 4.173 23.371 2.864 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.656 23.554 3.777 1.00 0.00 H new ATOM 879 N ARG A 61 2.218 18.606 3.057 1.00 0.00 N ATOM 880 CA ARG A 61 2.229 17.178 3.352 1.00 0.00 C ATOM 881 C ARG A 61 1.787 16.369 2.136 1.00 0.00 C ATOM 882 O ARG A 61 0.983 16.834 1.327 1.00 0.00 O ATOM 883 CB ARG A 61 1.314 16.875 4.540 1.00 0.00 C ATOM 884 CG ARG A 61 1.986 17.062 5.890 1.00 0.00 C ATOM 885 CD ARG A 61 0.965 17.143 7.014 1.00 0.00 C ATOM 886 NE ARG A 61 0.439 18.495 7.180 1.00 0.00 N ATOM 887 CZ ARG A 61 -0.532 18.807 8.031 1.00 0.00 C ATOM 888 NH1 ARG A 61 -1.079 17.868 8.790 1.00 0.00 N ATOM 889 NH2 ARG A 61 -0.957 20.061 8.124 1.00 0.00 N ATOM 0 H ARG A 61 1.455 18.906 2.450 1.00 0.00 H new ATOM 0 HA ARG A 61 3.250 16.892 3.606 1.00 0.00 H new ATOM 0 HB2 ARG A 61 0.438 17.522 4.487 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.957 15.848 4.460 1.00 0.00 H new ATOM 0 HG2 ARG A 61 2.668 16.233 6.076 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.586 17.972 5.876 1.00 0.00 H new ATOM 0 HD2 ARG A 61 0.143 16.457 6.807 1.00 0.00 H new ATOM 0 HD3 ARG A 61 1.426 16.816 7.946 1.00 0.00 H new ATOM 0 HE ARG A 61 0.839 19.241 6.611 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -0.754 16.903 8.721 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -1.824 18.110 9.443 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -0.538 20.786 7.542 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -1.703 20.300 8.778 1.00 0.00 H new ATOM 903 N CYS A 62 2.317 15.158 2.014 1.00 0.00 N ATOM 904 CA CYS A 62 1.979 14.284 0.896 1.00 0.00 C ATOM 905 C CYS A 62 1.713 12.862 1.379 1.00 0.00 C ATOM 906 O CYS A 62 2.584 12.223 1.969 1.00 0.00 O ATOM 907 CB CYS A 62 3.108 14.282 -0.136 1.00 0.00 C ATOM 908 SG CYS A 62 3.569 15.927 -0.728 1.00 0.00 S ATOM 0 H CYS A 62 2.983 14.758 2.675 1.00 0.00 H new ATOM 0 HA CYS A 62 1.071 14.666 0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 62 3.985 13.806 0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 62 2.806 13.672 -0.988 1.00 0.00 H new ATOM 0 HG CYS A 62 4.858 16.073 -0.644 1.00 0.00 H new ATOM 914 N GLU A 63 0.503 12.373 1.125 1.00 0.00 N ATOM 915 CA GLU A 63 0.121 11.027 1.536 1.00 0.00 C ATOM 916 C GLU A 63 0.045 10.092 0.333 1.00 0.00 C ATOM 917 O GLU A 63 -0.684 10.352 -0.625 1.00 0.00 O ATOM 918 CB GLU A 63 -1.226 11.054 2.261 1.00 0.00 C ATOM 919 CG GLU A 63 -1.766 9.673 2.592 1.00 0.00 C ATOM 920 CD GLU A 63 -3.124 9.724 3.266 1.00 0.00 C ATOM 921 OE1 GLU A 63 -4.106 10.103 2.594 1.00 0.00 O ATOM 922 OE2 GLU A 63 -3.204 9.384 4.465 1.00 0.00 O ATOM 0 H GLU A 63 -0.229 12.889 0.637 1.00 0.00 H new ATOM 0 HA GLU A 63 0.885 10.652 2.218 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.121 11.625 3.184 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -1.952 11.580 1.641 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.841 9.087 1.676 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.060 9.157 3.243 1.00 0.00 H new ATOM 929 N LEU A 64 0.803 9.002 0.390 1.00 0.00 N ATOM 930 CA LEU A 64 0.823 8.027 -0.695 1.00 0.00 C ATOM 931 C LEU A 64 0.177 6.715 -0.260 1.00 0.00 C ATOM 932 O LEU A 64 0.655 6.052 0.660 1.00 0.00 O ATOM 933 CB LEU A 64 2.260 7.773 -1.152 1.00 0.00 C ATOM 934 CG LEU A 64 2.468 6.573 -2.078 1.00 0.00 C ATOM 935 CD1 LEU A 64 1.671 6.746 -3.362 1.00 0.00 C ATOM 936 CD2 LEU A 64 3.947 6.388 -2.387 1.00 0.00 C ATOM 0 H LEU A 64 1.411 8.771 1.176 1.00 0.00 H new ATOM 0 HA LEU A 64 0.250 8.435 -1.528 1.00 0.00 H new ATOM 0 HB2 LEU A 64 2.621 8.666 -1.661 1.00 0.00 H new ATOM 0 HB3 LEU A 64 2.882 7.636 -0.268 1.00 0.00 H new ATOM 0 HG LEU A 64 2.109 5.679 -1.569 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.831 5.883 -4.009 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.611 6.829 -3.124 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.999 7.650 -3.875 1.00 0.00 H new ATOM 0 HD21 LEU A 64 4.076 5.530 -3.047 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.331 7.283 -2.876 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.494 6.218 -1.460 1.00 0.00 H new ATOM 948 N GLN A 65 -0.911 6.348 -0.929 1.00 0.00 N ATOM 949 CA GLN A 65 -1.622 5.114 -0.612 1.00 0.00 C ATOM 950 C GLN A 65 -1.581 4.145 -1.788 1.00 0.00 C ATOM 951 O GLN A 65 -2.195 4.389 -2.827 1.00 0.00 O ATOM 952 CB GLN A 65 -3.073 5.419 -0.237 1.00 0.00 C ATOM 953 CG GLN A 65 -3.259 5.792 1.225 1.00 0.00 C ATOM 954 CD GLN A 65 -4.715 5.799 1.646 1.00 0.00 C ATOM 955 OE1 GLN A 65 -5.374 4.759 1.660 1.00 0.00 O ATOM 956 NE2 GLN A 65 -5.226 6.974 1.992 1.00 0.00 N ATOM 0 H GLN A 65 -1.319 6.886 -1.693 1.00 0.00 H new ATOM 0 HA GLN A 65 -1.125 4.646 0.238 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.437 6.236 -0.861 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -3.688 4.548 -0.462 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -2.708 5.088 1.848 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -2.829 6.778 1.402 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -4.644 7.811 1.966 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -6.201 7.040 2.284 1.00 0.00 H new ATOM 965 N ILE A 66 -0.855 3.045 -1.617 1.00 0.00 N ATOM 966 CA ILE A 66 -0.735 2.039 -2.665 1.00 0.00 C ATOM 967 C ILE A 66 -1.719 0.895 -2.443 1.00 0.00 C ATOM 968 O ILE A 66 -1.526 0.059 -1.560 1.00 0.00 O ATOM 969 CB ILE A 66 0.693 1.467 -2.736 1.00 0.00 C ATOM 970 CG1 ILE A 66 1.715 2.600 -2.848 1.00 0.00 C ATOM 971 CG2 ILE A 66 0.823 0.511 -3.912 1.00 0.00 C ATOM 972 CD1 ILE A 66 3.069 2.252 -2.272 1.00 0.00 C ATOM 0 H ILE A 66 -0.341 2.828 -0.763 1.00 0.00 H new ATOM 0 HA ILE A 66 -0.965 2.536 -3.608 1.00 0.00 H new ATOM 0 HB ILE A 66 0.892 0.913 -1.819 1.00 0.00 H new ATOM 0 HG12 ILE A 66 1.834 2.868 -3.898 1.00 0.00 H new ATOM 0 HG13 ILE A 66 1.327 3.480 -2.336 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.838 0.115 -3.949 1.00 0.00 H new ATOM 0 HG22 ILE A 66 0.117 -0.311 -3.793 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.607 1.043 -4.839 1.00 0.00 H new ATOM 0 HD11 ILE A 66 3.742 3.102 -2.386 1.00 0.00 H new ATOM 0 HD12 ILE A 66 2.964 2.012 -1.214 1.00 0.00 H new ATOM 0 HD13 ILE A 66 3.479 1.391 -2.800 1.00 0.00 H new ATOM 984 N HIS A 67 -2.773 0.863 -3.252 1.00 0.00 N ATOM 985 CA HIS A 67 -3.786 -0.181 -3.146 1.00 0.00 C ATOM 986 C HIS A 67 -3.336 -1.450 -3.863 1.00 0.00 C ATOM 987 O HIS A 67 -2.709 -1.388 -4.920 1.00 0.00 O ATOM 988 CB HIS A 67 -5.113 0.305 -3.731 1.00 0.00 C ATOM 989 CG HIS A 67 -5.670 1.508 -3.033 1.00 0.00 C ATOM 990 ND1 HIS A 67 -6.124 1.480 -1.732 1.00 0.00 N ATOM 991 CD2 HIS A 67 -5.842 2.780 -3.463 1.00 0.00 C ATOM 992 CE1 HIS A 67 -6.554 2.682 -1.392 1.00 0.00 C ATOM 993 NE2 HIS A 67 -6.394 3.490 -2.425 1.00 0.00 N ATOM 0 H HIS A 67 -2.948 1.547 -3.988 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.925 -0.411 -2.090 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -4.971 0.540 -4.786 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -5.841 -0.504 -3.680 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -5.592 3.165 -4.441 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -6.966 2.957 -0.433 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -6.640 4.480 -2.448 1.00 0.00 H new ATOM 1002 N ASP A 68 -3.659 -2.599 -3.280 1.00 0.00 N ATOM 1003 CA ASP A 68 -3.288 -3.884 -3.862 1.00 0.00 C ATOM 1004 C ASP A 68 -1.789 -4.132 -3.721 1.00 0.00 C ATOM 1005 O ASP A 68 -1.096 -4.389 -4.706 1.00 0.00 O ATOM 1006 CB ASP A 68 -3.688 -3.933 -5.338 1.00 0.00 C ATOM 1007 CG ASP A 68 -3.879 -5.351 -5.839 1.00 0.00 C ATOM 1008 OD1 ASP A 68 -4.114 -6.248 -5.003 1.00 0.00 O ATOM 1009 OD2 ASP A 68 -3.791 -5.563 -7.067 1.00 0.00 O ATOM 0 H ASP A 68 -4.177 -2.667 -2.404 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.820 -4.667 -3.322 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -4.612 -3.373 -5.480 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -2.922 -3.440 -5.936 1.00 0.00 H new ATOM 1014 N LEU A 69 -1.296 -4.053 -2.490 1.00 0.00 N ATOM 1015 CA LEU A 69 0.121 -4.268 -2.219 1.00 0.00 C ATOM 1016 C LEU A 69 0.563 -5.649 -2.694 1.00 0.00 C ATOM 1017 O LEU A 69 -0.266 -6.505 -3.001 1.00 0.00 O ATOM 1018 CB LEU A 69 0.403 -4.118 -0.723 1.00 0.00 C ATOM 1019 CG LEU A 69 0.686 -2.697 -0.233 1.00 0.00 C ATOM 1020 CD1 LEU A 69 0.815 -2.671 1.282 1.00 0.00 C ATOM 1021 CD2 LEU A 69 1.945 -2.148 -0.887 1.00 0.00 C ATOM 0 H LEU A 69 -1.856 -3.842 -1.664 1.00 0.00 H new ATOM 0 HA LEU A 69 0.688 -3.516 -2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -0.453 -4.508 -0.171 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.258 -4.745 -0.470 1.00 0.00 H new ATOM 0 HG LEU A 69 -0.153 -2.061 -0.517 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.016 -1.652 1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.114 -3.022 1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 69 1.635 -3.320 1.589 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.131 -1.136 -0.527 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.793 -2.784 -0.635 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.814 -2.129 -1.969 1.00 0.00 H new ATOM 1033 N SER A 70 1.875 -5.857 -2.752 1.00 0.00 N ATOM 1034 CA SER A 70 2.427 -7.133 -3.192 1.00 0.00 C ATOM 1035 C SER A 70 3.874 -7.286 -2.731 1.00 0.00 C ATOM 1036 O SER A 70 4.595 -6.301 -2.575 1.00 0.00 O ATOM 1037 CB SER A 70 2.350 -7.248 -4.715 1.00 0.00 C ATOM 1038 OG SER A 70 1.110 -7.800 -5.123 1.00 0.00 O ATOM 0 H SER A 70 2.575 -5.159 -2.500 1.00 0.00 H new ATOM 0 HA SER A 70 1.835 -7.931 -2.745 1.00 0.00 H new ATOM 0 HB2 SER A 70 2.479 -6.263 -5.164 1.00 0.00 H new ATOM 0 HB3 SER A 70 3.166 -7.873 -5.077 1.00 0.00 H new ATOM 0 HG SER A 70 0.404 -7.509 -4.508 1.00 0.00 H new ATOM 1044 N VAL A 71 4.291 -8.530 -2.516 1.00 0.00 N ATOM 1045 CA VAL A 71 5.651 -8.814 -2.075 1.00 0.00 C ATOM 1046 C VAL A 71 6.676 -8.246 -3.050 1.00 0.00 C ATOM 1047 O VAL A 71 7.835 -8.034 -2.695 1.00 0.00 O ATOM 1048 CB VAL A 71 5.887 -10.329 -1.924 1.00 0.00 C ATOM 1049 CG1 VAL A 71 5.149 -10.866 -0.707 1.00 0.00 C ATOM 1050 CG2 VAL A 71 5.457 -11.063 -3.185 1.00 0.00 C ATOM 0 H VAL A 71 3.706 -9.357 -2.640 1.00 0.00 H new ATOM 0 HA VAL A 71 5.775 -8.335 -1.104 1.00 0.00 H new ATOM 0 HB VAL A 71 6.953 -10.500 -1.777 1.00 0.00 H new ATOM 0 HG11 VAL A 71 5.328 -11.937 -0.617 1.00 0.00 H new ATOM 0 HG12 VAL A 71 5.510 -10.361 0.189 1.00 0.00 H new ATOM 0 HG13 VAL A 71 4.080 -10.685 -0.820 1.00 0.00 H new ATOM 0 HG21 VAL A 71 5.631 -12.132 -3.061 1.00 0.00 H new ATOM 0 HG22 VAL A 71 4.397 -10.886 -3.365 1.00 0.00 H new ATOM 0 HG23 VAL A 71 6.035 -10.698 -4.034 1.00 0.00 H new ATOM 1060 N ALA A 72 6.239 -8.001 -4.281 1.00 0.00 N ATOM 1061 CA ALA A 72 7.118 -7.454 -5.308 1.00 0.00 C ATOM 1062 C ALA A 72 7.230 -5.939 -5.185 1.00 0.00 C ATOM 1063 O ALA A 72 8.220 -5.343 -5.611 1.00 0.00 O ATOM 1064 CB ALA A 72 6.614 -7.838 -6.692 1.00 0.00 C ATOM 0 H ALA A 72 5.283 -8.172 -4.591 1.00 0.00 H new ATOM 0 HA ALA A 72 8.112 -7.878 -5.164 1.00 0.00 H new ATOM 0 HB1 ALA A 72 7.279 -7.423 -7.449 1.00 0.00 H new ATOM 0 HB2 ALA A 72 6.593 -8.924 -6.783 1.00 0.00 H new ATOM 0 HB3 ALA A 72 5.609 -7.442 -6.836 1.00 0.00 H new ATOM 1070 N ASP A 73 6.209 -5.320 -4.601 1.00 0.00 N ATOM 1071 CA ASP A 73 6.194 -3.873 -4.422 1.00 0.00 C ATOM 1072 C ASP A 73 7.125 -3.456 -3.288 1.00 0.00 C ATOM 1073 O ASP A 73 7.650 -2.343 -3.281 1.00 0.00 O ATOM 1074 CB ASP A 73 4.772 -3.388 -4.135 1.00 0.00 C ATOM 1075 CG ASP A 73 3.937 -3.266 -5.394 1.00 0.00 C ATOM 1076 OD1 ASP A 73 4.359 -2.539 -6.318 1.00 0.00 O ATOM 1077 OD2 ASP A 73 2.861 -3.897 -5.457 1.00 0.00 O ATOM 0 H ASP A 73 5.382 -5.798 -4.244 1.00 0.00 H new ATOM 0 HA ASP A 73 6.547 -3.414 -5.345 1.00 0.00 H new ATOM 0 HB2 ASP A 73 4.287 -4.080 -3.447 1.00 0.00 H new ATOM 0 HB3 ASP A 73 4.815 -2.420 -3.636 1.00 0.00 H new ATOM 1082 N ALA A 74 7.324 -4.357 -2.331 1.00 0.00 N ATOM 1083 CA ALA A 74 8.193 -4.082 -1.193 1.00 0.00 C ATOM 1084 C ALA A 74 9.606 -3.738 -1.651 1.00 0.00 C ATOM 1085 O ALA A 74 10.374 -4.616 -2.039 1.00 0.00 O ATOM 1086 CB ALA A 74 8.218 -5.276 -0.249 1.00 0.00 C ATOM 0 H ALA A 74 6.896 -5.283 -2.321 1.00 0.00 H new ATOM 0 HA ALA A 74 7.792 -3.219 -0.661 1.00 0.00 H new ATOM 0 HB1 ALA A 74 8.870 -5.058 0.596 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.209 -5.475 0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 74 8.592 -6.152 -0.780 1.00 0.00 H new ATOM 1092 N GLY A 75 9.941 -2.452 -1.603 1.00 0.00 N ATOM 1093 CA GLY A 75 11.262 -2.014 -2.017 1.00 0.00 C ATOM 1094 C GLY A 75 11.651 -0.685 -1.401 1.00 0.00 C ATOM 1095 O GLY A 75 11.650 -0.536 -0.180 1.00 0.00 O ATOM 0 H GLY A 75 9.322 -1.706 -1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 75 11.996 -2.769 -1.737 1.00 0.00 H new ATOM 0 HA3 GLY A 75 11.290 -1.929 -3.103 1.00 0.00 H new ATOM 1099 N GLU A 76 11.987 0.282 -2.249 1.00 0.00 N ATOM 1100 CA GLU A 76 12.383 1.605 -1.780 1.00 0.00 C ATOM 1101 C GLU A 76 11.658 2.698 -2.559 1.00 0.00 C ATOM 1102 O GLU A 76 11.889 2.883 -3.754 1.00 0.00 O ATOM 1103 CB GLU A 76 13.897 1.786 -1.915 1.00 0.00 C ATOM 1104 CG GLU A 76 14.372 3.194 -1.595 1.00 0.00 C ATOM 1105 CD GLU A 76 15.881 3.326 -1.650 1.00 0.00 C ATOM 1106 OE1 GLU A 76 16.544 2.973 -0.652 1.00 0.00 O ATOM 1107 OE2 GLU A 76 16.400 3.783 -2.690 1.00 0.00 O ATOM 0 H GLU A 76 11.993 0.174 -3.263 1.00 0.00 H new ATOM 0 HA GLU A 76 12.106 1.688 -0.729 1.00 0.00 H new ATOM 0 HB2 GLU A 76 14.399 1.082 -1.251 1.00 0.00 H new ATOM 0 HB3 GLU A 76 14.196 1.533 -2.932 1.00 0.00 H new ATOM 0 HG2 GLU A 76 13.924 3.894 -2.300 1.00 0.00 H new ATOM 0 HG3 GLU A 76 14.022 3.475 -0.601 1.00 0.00 H new ATOM 1114 N TYR A 77 10.778 3.420 -1.873 1.00 0.00 N ATOM 1115 CA TYR A 77 10.016 4.493 -2.500 1.00 0.00 C ATOM 1116 C TYR A 77 10.661 5.849 -2.231 1.00 0.00 C ATOM 1117 O TYR A 77 10.745 6.293 -1.086 1.00 0.00 O ATOM 1118 CB TYR A 77 8.575 4.491 -1.986 1.00 0.00 C ATOM 1119 CG TYR A 77 7.771 3.294 -2.443 1.00 0.00 C ATOM 1120 CD1 TYR A 77 7.848 2.083 -1.768 1.00 0.00 C ATOM 1121 CD2 TYR A 77 6.936 3.375 -3.550 1.00 0.00 C ATOM 1122 CE1 TYR A 77 7.116 0.986 -2.182 1.00 0.00 C ATOM 1123 CE2 TYR A 77 6.199 2.285 -3.970 1.00 0.00 C ATOM 1124 CZ TYR A 77 6.293 1.093 -3.283 1.00 0.00 C ATOM 1125 OH TYR A 77 5.562 0.004 -3.700 1.00 0.00 O ATOM 0 H TYR A 77 10.575 3.281 -0.883 1.00 0.00 H new ATOM 0 HA TYR A 77 10.012 4.320 -3.576 1.00 0.00 H new ATOM 0 HB2 TYR A 77 8.587 4.516 -0.896 1.00 0.00 H new ATOM 0 HB3 TYR A 77 8.078 5.401 -2.320 1.00 0.00 H new ATOM 0 HD1 TYR A 77 8.491 1.997 -0.905 1.00 0.00 H new ATOM 0 HD2 TYR A 77 6.862 4.306 -4.092 1.00 0.00 H new ATOM 0 HE1 TYR A 77 7.188 0.051 -1.646 1.00 0.00 H new ATOM 0 HE2 TYR A 77 5.553 2.366 -4.832 1.00 0.00 H new ATOM 0 HH TYR A 77 6.147 -0.780 -3.756 1.00 0.00 H new ATOM 1135 N SER A 78 11.116 6.502 -3.296 1.00 0.00 N ATOM 1136 CA SER A 78 11.757 7.807 -3.176 1.00 0.00 C ATOM 1137 C SER A 78 10.885 8.899 -3.787 1.00 0.00 C ATOM 1138 O SER A 78 10.262 8.700 -4.831 1.00 0.00 O ATOM 1139 CB SER A 78 13.126 7.790 -3.858 1.00 0.00 C ATOM 1140 OG SER A 78 13.706 6.498 -3.807 1.00 0.00 O ATOM 0 H SER A 78 11.053 6.149 -4.251 1.00 0.00 H new ATOM 0 HA SER A 78 11.890 8.023 -2.116 1.00 0.00 H new ATOM 0 HB2 SER A 78 13.022 8.105 -4.896 1.00 0.00 H new ATOM 0 HB3 SER A 78 13.787 8.508 -3.372 1.00 0.00 H new ATOM 0 HG SER A 78 14.579 6.514 -4.251 1.00 0.00 H new ATOM 1146 N CYS A 79 10.845 10.052 -3.130 1.00 0.00 N ATOM 1147 CA CYS A 79 10.049 11.177 -3.607 1.00 0.00 C ATOM 1148 C CYS A 79 10.934 12.386 -3.895 1.00 0.00 C ATOM 1149 O CYS A 79 11.645 12.870 -3.016 1.00 0.00 O ATOM 1150 CB CYS A 79 8.980 11.546 -2.577 1.00 0.00 C ATOM 1151 SG CYS A 79 7.673 12.617 -3.221 1.00 0.00 S ATOM 0 H CYS A 79 11.355 10.233 -2.265 1.00 0.00 H new ATOM 0 HA CYS A 79 9.561 10.877 -4.534 1.00 0.00 H new ATOM 0 HB2 CYS A 79 8.529 10.631 -2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 79 9.459 12.043 -1.734 1.00 0.00 H new ATOM 0 HG CYS A 79 6.816 12.871 -2.277 1.00 0.00 H new ATOM 1157 N MET A 80 10.884 12.867 -5.133 1.00 0.00 N ATOM 1158 CA MET A 80 11.682 14.019 -5.537 1.00 0.00 C ATOM 1159 C MET A 80 10.851 15.298 -5.493 1.00 0.00 C ATOM 1160 O MET A 80 9.755 15.356 -6.052 1.00 0.00 O ATOM 1161 CB MET A 80 12.243 13.810 -6.945 1.00 0.00 C ATOM 1162 CG MET A 80 13.205 12.638 -7.048 1.00 0.00 C ATOM 1163 SD MET A 80 13.808 12.379 -8.727 1.00 0.00 S ATOM 1164 CE MET A 80 14.106 10.613 -8.712 1.00 0.00 C ATOM 0 H MET A 80 10.300 12.477 -5.873 1.00 0.00 H new ATOM 0 HA MET A 80 12.510 14.120 -4.835 1.00 0.00 H new ATOM 0 HB2 MET A 80 11.416 13.652 -7.637 1.00 0.00 H new ATOM 0 HB3 MET A 80 12.755 14.719 -7.262 1.00 0.00 H new ATOM 0 HG2 MET A 80 14.052 12.809 -6.384 1.00 0.00 H new ATOM 0 HG3 MET A 80 12.707 11.733 -6.701 1.00 0.00 H new ATOM 0 HE1 MET A 80 14.188 10.249 -9.736 1.00 0.00 H new ATOM 0 HE2 MET A 80 15.033 10.405 -8.177 1.00 0.00 H new ATOM 0 HE3 MET A 80 13.278 10.109 -8.213 1.00 0.00 H new ATOM 1174 N CYS A 81 11.379 16.319 -4.827 1.00 0.00 N ATOM 1175 CA CYS A 81 10.685 17.596 -4.710 1.00 0.00 C ATOM 1176 C CYS A 81 11.624 18.756 -5.026 1.00 0.00 C ATOM 1177 O CYS A 81 12.376 19.212 -4.165 1.00 0.00 O ATOM 1178 CB CYS A 81 10.109 17.760 -3.302 1.00 0.00 C ATOM 1179 SG CYS A 81 9.398 19.391 -2.981 1.00 0.00 S ATOM 0 H CYS A 81 12.285 16.287 -4.360 1.00 0.00 H new ATOM 0 HA CYS A 81 9.869 17.605 -5.432 1.00 0.00 H new ATOM 0 HB2 CYS A 81 9.340 17.003 -3.145 1.00 0.00 H new ATOM 0 HB3 CYS A 81 10.898 17.569 -2.574 1.00 0.00 H new ATOM 0 HG CYS A 81 8.304 19.259 -2.291 1.00 0.00 H new ATOM 1185 N GLY A 82 11.576 19.228 -6.268 1.00 0.00 N ATOM 1186 CA GLY A 82 12.428 20.329 -6.677 1.00 0.00 C ATOM 1187 C GLY A 82 13.878 19.915 -6.827 1.00 0.00 C ATOM 1188 O GLY A 82 14.343 19.652 -7.936 1.00 0.00 O ATOM 0 H GLY A 82 10.962 18.867 -6.998 1.00 0.00 H new ATOM 0 HA2 GLY A 82 12.068 20.730 -7.624 1.00 0.00 H new ATOM 0 HA3 GLY A 82 12.357 21.132 -5.943 1.00 0.00 H new ATOM 1192 N GLN A 83 14.595 19.859 -5.709 1.00 0.00 N ATOM 1193 CA GLN A 83 16.002 19.476 -5.723 1.00 0.00 C ATOM 1194 C GLN A 83 16.272 18.361 -4.719 1.00 0.00 C ATOM 1195 O GLN A 83 16.971 17.395 -5.024 1.00 0.00 O ATOM 1196 CB GLN A 83 16.884 20.686 -5.409 1.00 0.00 C ATOM 1197 CG GLN A 83 18.367 20.429 -5.624 1.00 0.00 C ATOM 1198 CD GLN A 83 19.244 21.393 -4.850 1.00 0.00 C ATOM 1199 OE1 GLN A 83 19.612 21.131 -3.704 1.00 0.00 O ATOM 1200 NE2 GLN A 83 19.585 22.515 -5.473 1.00 0.00 N ATOM 0 H GLN A 83 14.225 20.074 -4.783 1.00 0.00 H new ATOM 0 HA GLN A 83 16.243 19.108 -6.720 1.00 0.00 H new ATOM 0 HB2 GLN A 83 16.574 21.523 -6.034 1.00 0.00 H new ATOM 0 HB3 GLN A 83 16.722 20.985 -4.373 1.00 0.00 H new ATOM 0 HG2 GLN A 83 18.602 19.408 -5.323 1.00 0.00 H new ATOM 0 HG3 GLN A 83 18.595 20.509 -6.687 1.00 0.00 H new ATOM 0 HE21 GLN A 83 19.257 22.691 -6.423 1.00 0.00 H new ATOM 0 HE22 GLN A 83 20.175 23.201 -5.002 1.00 0.00 H new ATOM 1209 N GLU A 84 15.714 18.502 -3.520 1.00 0.00 N ATOM 1210 CA GLU A 84 15.897 17.505 -2.471 1.00 0.00 C ATOM 1211 C GLU A 84 15.196 16.199 -2.833 1.00 0.00 C ATOM 1212 O GLU A 84 14.483 16.122 -3.834 1.00 0.00 O ATOM 1213 CB GLU A 84 15.362 18.032 -1.138 1.00 0.00 C ATOM 1214 CG GLU A 84 16.390 18.808 -0.333 1.00 0.00 C ATOM 1215 CD GLU A 84 17.651 18.007 -0.070 1.00 0.00 C ATOM 1216 OE1 GLU A 84 17.534 16.804 0.246 1.00 0.00 O ATOM 1217 OE2 GLU A 84 18.754 18.582 -0.180 1.00 0.00 O ATOM 0 H GLU A 84 15.132 19.296 -3.251 1.00 0.00 H new ATOM 0 HA GLU A 84 16.965 17.309 -2.374 1.00 0.00 H new ATOM 0 HB2 GLU A 84 14.503 18.675 -1.330 1.00 0.00 H new ATOM 0 HB3 GLU A 84 15.005 17.192 -0.542 1.00 0.00 H new ATOM 0 HG2 GLU A 84 16.649 19.722 -0.867 1.00 0.00 H new ATOM 0 HG3 GLU A 84 15.950 19.108 0.618 1.00 0.00 H new ATOM 1224 N ARG A 85 15.406 15.175 -2.012 1.00 0.00 N ATOM 1225 CA ARG A 85 14.796 13.871 -2.246 1.00 0.00 C ATOM 1226 C ARG A 85 14.833 13.019 -0.981 1.00 0.00 C ATOM 1227 O ARG A 85 15.793 13.071 -0.212 1.00 0.00 O ATOM 1228 CB ARG A 85 15.515 13.145 -3.385 1.00 0.00 C ATOM 1229 CG ARG A 85 14.958 11.761 -3.672 1.00 0.00 C ATOM 1230 CD ARG A 85 15.650 11.118 -4.864 1.00 0.00 C ATOM 1231 NE ARG A 85 16.853 10.390 -4.471 1.00 0.00 N ATOM 1232 CZ ARG A 85 17.804 10.027 -5.325 1.00 0.00 C ATOM 1233 NH1 ARG A 85 17.692 10.323 -6.612 1.00 0.00 N ATOM 1234 NH2 ARG A 85 18.870 9.368 -4.891 1.00 0.00 N ATOM 0 H ARG A 85 15.993 15.223 -1.179 1.00 0.00 H new ATOM 0 HA ARG A 85 13.755 14.030 -2.526 1.00 0.00 H new ATOM 0 HB2 ARG A 85 15.448 13.749 -4.290 1.00 0.00 H new ATOM 0 HB3 ARG A 85 16.573 13.058 -3.138 1.00 0.00 H new ATOM 0 HG2 ARG A 85 15.082 11.128 -2.793 1.00 0.00 H new ATOM 0 HG3 ARG A 85 13.888 11.831 -3.866 1.00 0.00 H new ATOM 0 HD2 ARG A 85 14.959 10.436 -5.360 1.00 0.00 H new ATOM 0 HD3 ARG A 85 15.913 11.888 -5.589 1.00 0.00 H new ATOM 0 HE ARG A 85 16.970 10.147 -3.487 1.00 0.00 H new ATOM 0 HH11 ARG A 85 16.874 10.831 -6.949 1.00 0.00 H new ATOM 0 HH12 ARG A 85 18.424 10.043 -7.265 1.00 0.00 H new ATOM 0 HH21 ARG A 85 18.960 9.139 -3.901 1.00 0.00 H new ATOM 0 HH22 ARG A 85 19.600 9.090 -5.547 1.00 0.00 H new ATOM 1248 N THR A 86 13.781 12.234 -0.772 1.00 0.00 N ATOM 1249 CA THR A 86 13.692 11.371 0.400 1.00 0.00 C ATOM 1250 C THR A 86 13.269 9.959 0.012 1.00 0.00 C ATOM 1251 O THR A 86 12.517 9.766 -0.943 1.00 0.00 O ATOM 1252 CB THR A 86 12.694 11.928 1.433 1.00 0.00 C ATOM 1253 OG1 THR A 86 12.914 11.313 2.707 1.00 0.00 O ATOM 1254 CG2 THR A 86 11.261 11.685 0.986 1.00 0.00 C ATOM 0 H THR A 86 12.978 12.178 -1.399 1.00 0.00 H new ATOM 0 HA THR A 86 14.686 11.340 0.846 1.00 0.00 H new ATOM 0 HB THR A 86 12.853 13.003 1.517 1.00 0.00 H new ATOM 0 HG1 THR A 86 12.824 11.985 3.415 1.00 0.00 H new ATOM 0 HG21 THR A 86 10.574 12.087 1.731 1.00 0.00 H new ATOM 0 HG22 THR A 86 11.089 12.180 0.030 1.00 0.00 H new ATOM 0 HG23 THR A 86 11.091 10.614 0.876 1.00 0.00 H new ATOM 1262 N SER A 87 13.758 8.974 0.759 1.00 0.00 N ATOM 1263 CA SER A 87 13.432 7.578 0.492 1.00 0.00 C ATOM 1264 C SER A 87 12.902 6.893 1.748 1.00 0.00 C ATOM 1265 O SER A 87 13.322 7.204 2.862 1.00 0.00 O ATOM 1266 CB SER A 87 14.665 6.835 -0.026 1.00 0.00 C ATOM 1267 OG SER A 87 15.770 7.013 0.843 1.00 0.00 O ATOM 0 H SER A 87 14.381 9.117 1.554 1.00 0.00 H new ATOM 0 HA SER A 87 12.653 7.552 -0.270 1.00 0.00 H new ATOM 0 HB2 SER A 87 14.440 5.773 -0.121 1.00 0.00 H new ATOM 0 HB3 SER A 87 14.920 7.197 -1.022 1.00 0.00 H new ATOM 0 HG SER A 87 16.545 6.527 0.491 1.00 0.00 H new ATOM 1273 N ALA A 88 11.977 5.958 1.559 1.00 0.00 N ATOM 1274 CA ALA A 88 11.390 5.227 2.675 1.00 0.00 C ATOM 1275 C ALA A 88 11.143 3.768 2.306 1.00 0.00 C ATOM 1276 O ALA A 88 10.243 3.458 1.524 1.00 0.00 O ATOM 1277 CB ALA A 88 10.093 5.889 3.116 1.00 0.00 C ATOM 0 H ALA A 88 11.618 5.689 0.643 1.00 0.00 H new ATOM 0 HA ALA A 88 12.097 5.250 3.504 1.00 0.00 H new ATOM 0 HB1 ALA A 88 9.666 5.332 3.950 1.00 0.00 H new ATOM 0 HB2 ALA A 88 10.295 6.913 3.429 1.00 0.00 H new ATOM 0 HB3 ALA A 88 9.387 5.896 2.285 1.00 0.00 H new ATOM 1283 N THR A 89 11.947 2.875 2.873 1.00 0.00 N ATOM 1284 CA THR A 89 11.817 1.449 2.603 1.00 0.00 C ATOM 1285 C THR A 89 10.524 0.893 3.190 1.00 0.00 C ATOM 1286 O THR A 89 10.273 1.015 4.390 1.00 0.00 O ATOM 1287 CB THR A 89 13.008 0.657 3.174 1.00 0.00 C ATOM 1288 OG1 THR A 89 14.236 1.166 2.640 1.00 0.00 O ATOM 1289 CG2 THR A 89 12.882 -0.823 2.846 1.00 0.00 C ATOM 0 H THR A 89 12.696 3.114 3.523 1.00 0.00 H new ATOM 0 HA THR A 89 11.800 1.334 1.519 1.00 0.00 H new ATOM 0 HB THR A 89 13.007 0.774 4.258 1.00 0.00 H new ATOM 0 HG1 THR A 89 14.989 0.658 3.009 1.00 0.00 H new ATOM 0 HG21 THR A 89 13.735 -1.361 3.260 1.00 0.00 H new ATOM 0 HG22 THR A 89 11.961 -1.214 3.279 1.00 0.00 H new ATOM 0 HG23 THR A 89 12.860 -0.955 1.764 1.00 0.00 H new ATOM 1297 N LEU A 90 9.707 0.284 2.339 1.00 0.00 N ATOM 1298 CA LEU A 90 8.439 -0.292 2.774 1.00 0.00 C ATOM 1299 C LEU A 90 8.549 -1.806 2.917 1.00 0.00 C ATOM 1300 O LEU A 90 9.251 -2.464 2.148 1.00 0.00 O ATOM 1301 CB LEU A 90 7.329 0.060 1.782 1.00 0.00 C ATOM 1302 CG LEU A 90 6.027 -0.729 1.924 1.00 0.00 C ATOM 1303 CD1 LEU A 90 5.078 -0.025 2.881 1.00 0.00 C ATOM 1304 CD2 LEU A 90 5.371 -0.924 0.565 1.00 0.00 C ATOM 0 H LEU A 90 9.899 0.176 1.343 1.00 0.00 H new ATOM 0 HA LEU A 90 8.193 0.129 3.749 1.00 0.00 H new ATOM 0 HB2 LEU A 90 7.101 1.121 1.885 1.00 0.00 H new ATOM 0 HB3 LEU A 90 7.712 -0.088 0.772 1.00 0.00 H new ATOM 0 HG LEU A 90 6.262 -1.711 2.335 1.00 0.00 H new ATOM 0 HD11 LEU A 90 4.157 -0.601 2.969 1.00 0.00 H new ATOM 0 HD12 LEU A 90 5.547 0.062 3.861 1.00 0.00 H new ATOM 0 HD13 LEU A 90 4.848 0.970 2.500 1.00 0.00 H new ATOM 0 HD21 LEU A 90 4.446 -1.487 0.685 1.00 0.00 H new ATOM 0 HD22 LEU A 90 5.149 0.048 0.125 1.00 0.00 H new ATOM 0 HD23 LEU A 90 6.048 -1.473 -0.090 1.00 0.00 H new ATOM 1316 N THR A 91 7.848 -2.355 3.905 1.00 0.00 N ATOM 1317 CA THR A 91 7.866 -3.792 4.148 1.00 0.00 C ATOM 1318 C THR A 91 6.535 -4.430 3.768 1.00 0.00 C ATOM 1319 O THR A 91 5.470 -3.865 4.021 1.00 0.00 O ATOM 1320 CB THR A 91 8.172 -4.109 5.624 1.00 0.00 C ATOM 1321 OG1 THR A 91 9.360 -3.423 6.036 1.00 0.00 O ATOM 1322 CG2 THR A 91 8.346 -5.606 5.831 1.00 0.00 C ATOM 0 H THR A 91 7.261 -1.826 4.550 1.00 0.00 H new ATOM 0 HA THR A 91 8.657 -4.208 3.524 1.00 0.00 H new ATOM 0 HB THR A 91 7.330 -3.771 6.228 1.00 0.00 H new ATOM 0 HG1 THR A 91 9.547 -3.628 6.976 1.00 0.00 H new ATOM 0 HG21 THR A 91 8.561 -5.806 6.881 1.00 0.00 H new ATOM 0 HG22 THR A 91 7.430 -6.122 5.544 1.00 0.00 H new ATOM 0 HG23 THR A 91 9.172 -5.965 5.217 1.00 0.00 H new ATOM 1330 N VAL A 92 6.601 -5.611 3.162 1.00 0.00 N ATOM 1331 CA VAL A 92 5.400 -6.327 2.749 1.00 0.00 C ATOM 1332 C VAL A 92 5.427 -7.772 3.235 1.00 0.00 C ATOM 1333 O VAL A 92 6.444 -8.456 3.122 1.00 0.00 O ATOM 1334 CB VAL A 92 5.237 -6.315 1.218 1.00 0.00 C ATOM 1335 CG1 VAL A 92 4.027 -7.138 0.802 1.00 0.00 C ATOM 1336 CG2 VAL A 92 5.122 -4.887 0.706 1.00 0.00 C ATOM 0 H VAL A 92 7.474 -6.092 2.946 1.00 0.00 H new ATOM 0 HA VAL A 92 4.553 -5.810 3.201 1.00 0.00 H new ATOM 0 HB VAL A 92 6.123 -6.767 0.773 1.00 0.00 H new ATOM 0 HG11 VAL A 92 3.929 -7.117 -0.283 1.00 0.00 H new ATOM 0 HG12 VAL A 92 4.155 -8.168 1.135 1.00 0.00 H new ATOM 0 HG13 VAL A 92 3.129 -6.719 1.256 1.00 0.00 H new ATOM 0 HG21 VAL A 92 5.007 -4.897 -0.378 1.00 0.00 H new ATOM 0 HG22 VAL A 92 4.254 -4.407 1.158 1.00 0.00 H new ATOM 0 HG23 VAL A 92 6.022 -4.332 0.970 1.00 0.00 H new ATOM 1346 N ARG A 93 4.303 -8.230 3.775 1.00 0.00 N ATOM 1347 CA ARG A 93 4.198 -9.594 4.279 1.00 0.00 C ATOM 1348 C ARG A 93 3.383 -10.464 3.327 1.00 0.00 C ATOM 1349 O ARG A 93 2.248 -10.134 2.987 1.00 0.00 O ATOM 1350 CB ARG A 93 3.557 -9.599 5.668 1.00 0.00 C ATOM 1351 CG ARG A 93 4.538 -9.317 6.794 1.00 0.00 C ATOM 1352 CD ARG A 93 5.232 -10.588 7.259 1.00 0.00 C ATOM 1353 NE ARG A 93 4.288 -11.557 7.809 1.00 0.00 N ATOM 1354 CZ ARG A 93 4.657 -12.685 8.406 1.00 0.00 C ATOM 1355 NH1 ARG A 93 5.943 -12.983 8.530 1.00 0.00 N ATOM 1356 NH2 ARG A 93 3.739 -13.517 8.881 1.00 0.00 N ATOM 0 H ARG A 93 3.452 -7.677 3.875 1.00 0.00 H new ATOM 0 HA ARG A 93 5.204 -10.007 4.349 1.00 0.00 H new ATOM 0 HB2 ARG A 93 2.763 -8.853 5.695 1.00 0.00 H new ATOM 0 HB3 ARG A 93 3.090 -10.569 5.839 1.00 0.00 H new ATOM 0 HG2 ARG A 93 5.283 -8.597 6.457 1.00 0.00 H new ATOM 0 HG3 ARG A 93 4.011 -8.862 7.632 1.00 0.00 H new ATOM 0 HD2 ARG A 93 5.766 -11.037 6.421 1.00 0.00 H new ATOM 0 HD3 ARG A 93 5.977 -10.339 8.015 1.00 0.00 H new ATOM 0 HE ARG A 93 3.291 -11.357 7.731 1.00 0.00 H new ATOM 0 HH11 ARG A 93 6.652 -12.346 8.167 1.00 0.00 H new ATOM 0 HH12 ARG A 93 6.224 -13.850 8.989 1.00 0.00 H new ATOM 0 HH21 ARG A 93 2.749 -13.291 8.788 1.00 0.00 H new ATOM 0 HH22 ARG A 93 4.024 -14.383 9.339 1.00 0.00 H new ATOM 1370 N ALA A 94 3.971 -11.577 2.901 1.00 0.00 N ATOM 1371 CA ALA A 94 3.299 -12.495 1.990 1.00 0.00 C ATOM 1372 C ALA A 94 2.127 -13.190 2.676 1.00 0.00 C ATOM 1373 O ALA A 94 2.160 -13.440 3.881 1.00 0.00 O ATOM 1374 CB ALA A 94 4.285 -13.523 1.455 1.00 0.00 C ATOM 0 H ALA A 94 4.911 -11.865 3.172 1.00 0.00 H new ATOM 0 HA ALA A 94 2.905 -11.916 1.155 1.00 0.00 H new ATOM 0 HB1 ALA A 94 3.770 -14.202 0.776 1.00 0.00 H new ATOM 0 HB2 ALA A 94 5.087 -13.014 0.920 1.00 0.00 H new ATOM 0 HB3 ALA A 94 4.706 -14.090 2.285 1.00 0.00 H new ATOM 1380 N LEU A 95 1.093 -13.499 1.901 1.00 0.00 N ATOM 1381 CA LEU A 95 -0.090 -14.165 2.434 1.00 0.00 C ATOM 1382 C LEU A 95 0.284 -15.480 3.112 1.00 0.00 C ATOM 1383 O LEU A 95 1.306 -16.095 2.807 1.00 0.00 O ATOM 1384 CB LEU A 95 -1.101 -14.424 1.316 1.00 0.00 C ATOM 1385 CG LEU A 95 -1.838 -13.196 0.780 1.00 0.00 C ATOM 1386 CD1 LEU A 95 -3.145 -13.604 0.119 1.00 0.00 C ATOM 1387 CD2 LEU A 95 -2.092 -12.196 1.898 1.00 0.00 C ATOM 0 H LEU A 95 1.050 -13.299 0.902 1.00 0.00 H new ATOM 0 HA LEU A 95 -0.541 -13.509 3.179 1.00 0.00 H new ATOM 0 HB2 LEU A 95 -0.580 -14.901 0.486 1.00 0.00 H new ATOM 0 HB3 LEU A 95 -1.841 -15.137 1.680 1.00 0.00 H new ATOM 0 HG LEU A 95 -1.209 -12.718 0.029 1.00 0.00 H new ATOM 0 HD11 LEU A 95 -3.655 -12.717 -0.256 1.00 0.00 H new ATOM 0 HD12 LEU A 95 -2.938 -14.281 -0.710 1.00 0.00 H new ATOM 0 HD13 LEU A 95 -3.780 -14.107 0.848 1.00 0.00 H new ATOM 0 HD21 LEU A 95 -2.617 -11.329 1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 95 -2.700 -12.663 2.673 1.00 0.00 H new ATOM 0 HD23 LEU A 95 -1.141 -11.879 2.325 1.00 0.00 H new