USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 249 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 24 ASN : amide:sc= 1.16 K(o=2.1,f=-2.7!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.935 K(o=2.1,f=-5!) USER MOD Single : A 9 GLN : amide:sc= -0.0226 X(o=-0.023,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.975 X(o=-0.98,f=-1.1) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.392 K(o=0.39,f=-3.5!) USER MOD Single : A 22 ASN : amide:sc= 0.312 X(o=0.31,f=-0.064) USER MOD Single : A 29 ASN : amide:sc= 0.877 K(o=0.88,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00217) USER MOD Single : A 33 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0616) USER MOD Single : A 34 SER OG : rot 69:sc= 0.826 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -4.993 9.691 -1.372 1.00 0.00 N ATOM 55 CA GLN A 9 -4.518 8.684 -2.309 1.00 0.00 C ATOM 56 C GLN A 9 -3.575 7.703 -1.608 1.00 0.00 C ATOM 57 O GLN A 9 -3.722 6.494 -1.764 1.00 0.00 O ATOM 58 CB GLN A 9 -3.840 9.359 -3.508 1.00 0.00 C ATOM 59 CG GLN A 9 -3.674 8.372 -4.670 1.00 0.00 C ATOM 60 CD GLN A 9 -2.865 8.984 -5.809 1.00 0.00 C ATOM 61 OE1 GLN A 9 -3.429 9.477 -6.782 1.00 0.00 O ATOM 62 NE2 GLN A 9 -1.536 8.950 -5.693 1.00 0.00 N ATOM 0 HA GLN A 9 -5.369 8.113 -2.681 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.434 10.213 -3.833 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.865 9.744 -3.210 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.178 7.469 -4.314 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.655 8.073 -5.038 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.107 8.531 -4.868 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.950 9.343 -6.429 1.00 0.00 H new ATOM 71 N CYS A 10 -2.612 8.219 -0.835 1.00 0.00 N ATOM 72 CA CYS A 10 -1.630 7.395 -0.143 1.00 0.00 C ATOM 73 C CYS A 10 -2.302 6.453 0.859 1.00 0.00 C ATOM 74 O CYS A 10 -2.029 5.256 0.839 1.00 0.00 O ATOM 75 CB CYS A 10 -0.567 8.272 0.523 1.00 0.00 C ATOM 76 SG CYS A 10 0.309 9.370 -0.622 1.00 0.00 S ATOM 0 H CYS A 10 -2.497 9.220 -0.676 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.128 6.768 -0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.042 8.875 1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.159 7.629 1.021 1.00 0.00 H new ATOM 81 N GLN A 11 -3.182 6.974 1.725 1.00 0.00 N ATOM 82 CA GLN A 11 -3.841 6.161 2.742 1.00 0.00 C ATOM 83 C GLN A 11 -4.814 5.145 2.134 1.00 0.00 C ATOM 84 O GLN A 11 -4.920 4.026 2.634 1.00 0.00 O ATOM 85 CB GLN A 11 -4.440 7.029 3.860 1.00 0.00 C ATOM 86 CG GLN A 11 -5.680 7.855 3.487 1.00 0.00 C ATOM 87 CD GLN A 11 -6.970 7.040 3.386 1.00 0.00 C ATOM 88 OE1 GLN A 11 -7.663 7.091 2.374 1.00 0.00 O ATOM 89 NE2 GLN A 11 -7.307 6.288 4.435 1.00 0.00 N ATOM 0 H GLN A 11 -3.451 7.958 1.737 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.080 5.551 3.229 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.700 6.380 4.696 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.668 7.712 4.215 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.817 8.640 4.231 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.500 8.349 2.532 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.709 6.268 5.261 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.163 5.733 4.411 1.00 0.00 H new ATOM 98 N ARG A 12 -5.506 5.519 1.050 1.00 0.00 N ATOM 99 CA ARG A 12 -6.402 4.628 0.327 1.00 0.00 C ATOM 100 C ARG A 12 -5.606 3.459 -0.252 1.00 0.00 C ATOM 101 O ARG A 12 -5.971 2.302 -0.048 1.00 0.00 O ATOM 102 CB ARG A 12 -7.137 5.417 -0.764 1.00 0.00 C ATOM 103 CG ARG A 12 -8.140 4.545 -1.530 1.00 0.00 C ATOM 104 CD ARG A 12 -8.871 5.361 -2.601 1.00 0.00 C ATOM 105 NE ARG A 12 -9.675 6.443 -2.016 1.00 0.00 N ATOM 106 CZ ARG A 12 -10.885 6.294 -1.449 1.00 0.00 C ATOM 107 NH1 ARG A 12 -11.457 5.086 -1.347 1.00 0.00 N ATOM 108 NH2 ARG A 12 -11.530 7.369 -0.979 1.00 0.00 N ATOM 0 H ARG A 12 -5.454 6.457 0.653 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.151 4.216 1.003 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.661 6.259 -0.311 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.410 5.832 -1.463 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.619 3.710 -1.997 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.864 4.120 -0.834 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.143 5.784 -3.294 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.517 4.702 -3.181 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.283 7.384 -2.042 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.974 4.261 -1.703 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -12.376 4.992 -0.914 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.103 8.292 -1.053 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.448 7.265 -0.547 1.00 0.00 H new ATOM 122 N ARG A 13 -4.514 3.770 -0.961 1.00 0.00 N ATOM 123 CA ARG A 13 -3.620 2.775 -1.531 1.00 0.00 C ATOM 124 C ARG A 13 -3.043 1.861 -0.446 1.00 0.00 C ATOM 125 O ARG A 13 -3.007 0.649 -0.649 1.00 0.00 O ATOM 126 CB ARG A 13 -2.510 3.445 -2.346 1.00 0.00 C ATOM 127 CG ARG A 13 -3.026 3.994 -3.682 1.00 0.00 C ATOM 128 CD ARG A 13 -1.868 4.577 -4.498 1.00 0.00 C ATOM 129 NE ARG A 13 -1.229 5.699 -3.799 1.00 0.00 N ATOM 130 CZ ARG A 13 -0.006 6.184 -4.077 1.00 0.00 C ATOM 131 NH1 ARG A 13 0.763 5.624 -5.021 1.00 0.00 N ATOM 132 NH2 ARG A 13 0.451 7.242 -3.397 1.00 0.00 N ATOM 0 H ARG A 13 -4.230 4.731 -1.153 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.200 2.149 -2.209 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.074 4.258 -1.765 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.714 2.725 -2.534 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.514 3.199 -4.246 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.777 4.763 -3.502 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.129 3.799 -4.691 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.237 4.913 -5.467 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.752 6.144 -3.045 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.423 4.816 -5.543 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.688 6.006 -5.218 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.127 7.673 -2.675 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.377 7.618 -3.600 1.00 0.00 H new ATOM 146 N PHE A 14 -2.604 2.414 0.697 1.00 0.00 N ATOM 147 CA PHE A 14 -2.110 1.607 1.810 1.00 0.00 C ATOM 148 C PHE A 14 -3.163 0.583 2.230 1.00 0.00 C ATOM 149 O PHE A 14 -2.864 -0.605 2.289 1.00 0.00 O ATOM 150 CB PHE A 14 -1.742 2.459 3.037 1.00 0.00 C ATOM 151 CG PHE A 14 -0.523 3.362 2.967 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.665 2.940 2.339 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.492 4.508 3.786 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.841 3.699 2.469 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.672 5.287 3.881 1.00 0.00 C ATOM 156 CZ PHE A 14 1.841 4.885 3.218 1.00 0.00 C ATOM 0 H PHE A 14 -2.584 3.419 0.868 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.208 1.108 1.455 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.602 3.085 3.273 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.601 1.781 3.879 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.672 2.031 1.756 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.372 4.790 4.346 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.750 3.367 1.989 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.667 6.196 4.465 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.736 5.485 3.284 1.00 0.00 H new ATOM 166 N TYR A 15 -4.382 1.051 2.525 1.00 0.00 N ATOM 167 CA TYR A 15 -5.474 0.228 3.023 1.00 0.00 C ATOM 168 C TYR A 15 -5.738 -0.966 2.102 1.00 0.00 C ATOM 169 O TYR A 15 -5.647 -2.112 2.539 1.00 0.00 O ATOM 170 CB TYR A 15 -6.714 1.113 3.205 1.00 0.00 C ATOM 171 CG TYR A 15 -7.942 0.398 3.734 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.036 0.076 5.101 1.00 0.00 C ATOM 173 CD2 TYR A 15 -9.019 0.113 2.874 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.218 -0.487 5.613 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.192 -0.471 3.382 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.294 -0.768 4.752 1.00 0.00 C ATOM 177 OH TYR A 15 -11.435 -1.332 5.242 1.00 0.00 O ATOM 0 H TYR A 15 -4.635 2.034 2.420 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.204 -0.197 3.990 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.464 1.926 3.887 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.962 1.566 2.245 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.199 0.262 5.758 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.944 0.344 1.822 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.300 -0.704 6.668 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.016 -0.692 2.719 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.077 -1.458 4.512 1.00 0.00 H new ATOM 187 N GLU A 16 -6.053 -0.704 0.827 1.00 0.00 N ATOM 188 CA GLU A 16 -6.374 -1.759 -0.126 1.00 0.00 C ATOM 189 C GLU A 16 -5.189 -2.707 -0.355 1.00 0.00 C ATOM 190 O GLU A 16 -5.392 -3.916 -0.444 1.00 0.00 O ATOM 191 CB GLU A 16 -6.928 -1.167 -1.430 1.00 0.00 C ATOM 192 CG GLU A 16 -5.885 -0.386 -2.236 1.00 0.00 C ATOM 193 CD GLU A 16 -6.532 0.392 -3.377 1.00 0.00 C ATOM 194 OE1 GLU A 16 -6.828 -0.252 -4.407 1.00 0.00 O ATOM 195 OE2 GLU A 16 -6.722 1.615 -3.201 1.00 0.00 O ATOM 0 H GLU A 16 -6.091 0.237 0.436 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.164 -2.374 0.305 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.323 -1.974 -2.047 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.763 -0.507 -1.195 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.356 0.303 -1.578 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.143 -1.076 -2.639 1.00 0.00 H new ATOM 202 N ALA A 17 -3.961 -2.172 -0.435 1.00 0.00 N ATOM 203 CA ALA A 17 -2.752 -2.969 -0.617 1.00 0.00 C ATOM 204 C ALA A 17 -2.526 -3.915 0.563 1.00 0.00 C ATOM 205 O ALA A 17 -2.152 -5.068 0.359 1.00 0.00 O ATOM 206 CB ALA A 17 -1.542 -2.054 -0.816 1.00 0.00 C ATOM 0 H ALA A 17 -3.785 -1.169 -0.374 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.880 -3.581 -1.510 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.646 -2.660 -0.951 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.696 -1.433 -1.699 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.420 -1.416 0.059 1.00 0.00 H new ATOM 212 N LEU A 18 -2.760 -3.432 1.791 1.00 0.00 N ATOM 213 CA LEU A 18 -2.676 -4.238 3.001 1.00 0.00 C ATOM 214 C LEU A 18 -3.647 -5.414 2.874 1.00 0.00 C ATOM 215 O LEU A 18 -3.259 -6.567 3.053 1.00 0.00 O ATOM 216 CB LEU A 18 -2.988 -3.365 4.232 1.00 0.00 C ATOM 217 CG LEU A 18 -2.384 -3.833 5.568 1.00 0.00 C ATOM 218 CD1 LEU A 18 -2.755 -5.271 5.943 1.00 0.00 C ATOM 219 CD2 LEU A 18 -0.860 -3.655 5.601 1.00 0.00 C ATOM 0 H LEU A 18 -3.015 -2.460 1.966 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.669 -4.634 3.131 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.635 -2.353 4.033 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.071 -3.309 4.347 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.832 -3.184 6.321 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.293 -5.529 6.896 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.838 -5.356 6.030 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.398 -5.952 5.170 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.474 -3.997 6.561 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.408 -4.239 4.799 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.614 -2.602 5.466 1.00 0.00 H new ATOM 231 N HIS A 19 -4.906 -5.117 2.533 1.00 0.00 N ATOM 232 CA HIS A 19 -5.974 -6.104 2.456 1.00 0.00 C ATOM 233 C HIS A 19 -6.039 -6.716 1.052 1.00 0.00 C ATOM 234 O HIS A 19 -7.115 -6.796 0.460 1.00 0.00 O ATOM 235 CB HIS A 19 -7.302 -5.434 2.841 1.00 0.00 C ATOM 236 CG HIS A 19 -7.233 -4.597 4.093 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.557 -4.992 5.239 1.00 0.00 N ATOM 238 CD2 HIS A 19 -7.706 -3.339 4.369 1.00 0.00 C ATOM 239 CE1 HIS A 19 -6.632 -3.973 6.113 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.322 -2.937 5.642 1.00 0.00 N ATOM 0 H HIS A 19 -5.209 -4.171 2.301 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.777 -6.918 3.154 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.631 -4.804 2.014 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.060 -6.206 2.975 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.296 -2.743 3.689 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.180 -3.993 7.094 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.523 -2.052 6.108 1.00 0.00 H new ATOM 248 N ASP A 20 -4.885 -7.153 0.527 1.00 0.00 N ATOM 249 CA ASP A 20 -4.758 -7.761 -0.790 1.00 0.00 C ATOM 250 C ASP A 20 -4.251 -9.199 -0.618 1.00 0.00 C ATOM 251 O ASP A 20 -3.048 -9.393 -0.449 1.00 0.00 O ATOM 252 CB ASP A 20 -3.810 -6.920 -1.658 1.00 0.00 C ATOM 253 CG ASP A 20 -3.845 -7.318 -3.133 1.00 0.00 C ATOM 254 OD1 ASP A 20 -4.215 -8.477 -3.420 1.00 0.00 O ATOM 255 OD2 ASP A 20 -3.499 -6.445 -3.958 1.00 0.00 O ATOM 0 H ASP A 20 -3.997 -7.088 1.025 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.723 -7.792 -1.296 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.077 -5.867 -1.564 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.792 -7.025 -1.282 1.00 0.00 H new ATOM 260 N PRO A 21 -5.133 -10.213 -0.657 1.00 0.00 N ATOM 261 CA PRO A 21 -4.752 -11.606 -0.468 1.00 0.00 C ATOM 262 C PRO A 21 -4.033 -12.177 -1.696 1.00 0.00 C ATOM 263 O PRO A 21 -3.278 -13.137 -1.564 1.00 0.00 O ATOM 264 CB PRO A 21 -6.064 -12.344 -0.193 1.00 0.00 C ATOM 265 CG PRO A 21 -7.085 -11.537 -0.991 1.00 0.00 C ATOM 266 CD PRO A 21 -6.570 -10.103 -0.862 1.00 0.00 C ATOM 0 HA PRO A 21 -4.042 -11.717 0.352 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.021 -13.381 -0.525 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.303 -12.359 0.870 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.128 -11.858 -2.032 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.090 -11.643 -0.583 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.794 -9.525 -1.759 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.046 -9.591 -0.026 1.00 0.00 H new ATOM 274 N ASN A 22 -4.263 -11.596 -2.882 1.00 0.00 N ATOM 275 CA ASN A 22 -3.640 -12.022 -4.132 1.00 0.00 C ATOM 276 C ASN A 22 -2.119 -11.879 -4.053 1.00 0.00 C ATOM 277 O ASN A 22 -1.391 -12.717 -4.580 1.00 0.00 O ATOM 278 CB ASN A 22 -4.182 -11.212 -5.318 1.00 0.00 C ATOM 279 CG ASN A 22 -5.708 -11.164 -5.348 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.352 -12.069 -5.873 1.00 0.00 O ATOM 281 ND2 ASN A 22 -6.291 -10.102 -4.784 1.00 0.00 N ATOM 0 H ASN A 22 -4.897 -10.805 -2.996 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.887 -13.072 -4.287 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.791 -10.196 -5.268 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.818 -11.648 -6.248 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.308 -10.021 -4.779 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.719 -9.372 -4.359 1.00 0.00 H new ATOM 288 N LEU A 23 -1.652 -10.819 -3.383 1.00 0.00 N ATOM 289 CA LEU A 23 -0.241 -10.555 -3.153 1.00 0.00 C ATOM 290 C LEU A 23 0.180 -11.234 -1.851 1.00 0.00 C ATOM 291 O LEU A 23 -0.617 -11.314 -0.917 1.00 0.00 O ATOM 292 CB LEU A 23 -0.023 -9.039 -3.044 1.00 0.00 C ATOM 293 CG LEU A 23 -0.466 -8.243 -4.283 1.00 0.00 C ATOM 294 CD1 LEU A 23 -0.202 -6.754 -4.033 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.262 -8.682 -5.559 1.00 0.00 C ATOM 0 H LEU A 23 -2.264 -10.110 -2.980 1.00 0.00 H new ATOM 0 HA LEU A 23 0.355 -10.945 -3.978 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.566 -8.668 -2.175 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.035 -8.848 -2.864 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.528 -8.433 -4.438 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.512 -6.178 -4.905 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.768 -6.426 -3.161 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.862 -6.598 -3.855 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.090 -8.087 -6.402 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.335 -8.536 -5.434 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.059 -9.736 -5.749 1.00 0.00 H new ATOM 307 N ASN A 24 1.431 -11.708 -1.781 1.00 0.00 N ATOM 308 CA ASN A 24 1.981 -12.286 -0.557 1.00 0.00 C ATOM 309 C ASN A 24 2.630 -11.184 0.284 1.00 0.00 C ATOM 310 O ASN A 24 2.587 -10.014 -0.086 1.00 0.00 O ATOM 311 CB ASN A 24 2.952 -13.436 -0.876 1.00 0.00 C ATOM 312 CG ASN A 24 4.377 -12.974 -1.184 1.00 0.00 C ATOM 313 OD1 ASN A 24 5.246 -13.019 -0.316 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.629 -12.534 -2.415 1.00 0.00 N ATOM 0 H ASN A 24 2.082 -11.700 -2.566 1.00 0.00 H new ATOM 0 HA ASN A 24 1.175 -12.723 0.032 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.978 -14.123 -0.030 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.569 -13.996 -1.729 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.568 -12.221 -2.662 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.883 -12.510 -3.111 1.00 0.00 H new ATOM 321 N GLU A 25 3.232 -11.560 1.416 1.00 0.00 N ATOM 322 CA GLU A 25 3.840 -10.635 2.363 1.00 0.00 C ATOM 323 C GLU A 25 4.926 -9.784 1.697 1.00 0.00 C ATOM 324 O GLU A 25 4.954 -8.572 1.895 1.00 0.00 O ATOM 325 CB GLU A 25 4.411 -11.407 3.563 1.00 0.00 C ATOM 326 CG GLU A 25 3.328 -11.966 4.500 1.00 0.00 C ATOM 327 CD GLU A 25 2.424 -13.005 3.839 1.00 0.00 C ATOM 328 OE1 GLU A 25 2.984 -13.954 3.247 1.00 0.00 O ATOM 329 OE2 GLU A 25 1.190 -12.829 3.926 1.00 0.00 O ATOM 0 H GLU A 25 3.309 -12.536 1.701 1.00 0.00 H new ATOM 0 HA GLU A 25 3.065 -9.955 2.718 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.025 -12.230 3.197 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.067 -10.748 4.131 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.808 -12.415 5.369 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.714 -11.142 4.865 1.00 0.00 H new ATOM 336 N GLU A 26 5.813 -10.408 0.911 1.00 0.00 N ATOM 337 CA GLU A 26 6.896 -9.719 0.221 1.00 0.00 C ATOM 338 C GLU A 26 6.333 -8.627 -0.693 1.00 0.00 C ATOM 339 O GLU A 26 6.680 -7.456 -0.546 1.00 0.00 O ATOM 340 CB GLU A 26 7.746 -10.750 -0.542 1.00 0.00 C ATOM 341 CG GLU A 26 8.982 -10.149 -1.230 1.00 0.00 C ATOM 342 CD GLU A 26 8.645 -9.364 -2.498 1.00 0.00 C ATOM 343 OE1 GLU A 26 8.025 -9.971 -3.398 1.00 0.00 O ATOM 344 OE2 GLU A 26 9.012 -8.170 -2.546 1.00 0.00 O ATOM 0 H GLU A 26 5.794 -11.413 0.739 1.00 0.00 H new ATOM 0 HA GLU A 26 7.545 -9.220 0.941 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.070 -11.525 0.152 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.123 -11.235 -1.294 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.496 -9.491 -0.529 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.676 -10.951 -1.481 1.00 0.00 H new ATOM 351 N GLN A 27 5.461 -9.023 -1.628 1.00 0.00 N ATOM 352 CA GLN A 27 4.820 -8.126 -2.580 1.00 0.00 C ATOM 353 C GLN A 27 4.089 -6.994 -1.857 1.00 0.00 C ATOM 354 O GLN A 27 4.240 -5.833 -2.225 1.00 0.00 O ATOM 355 CB GLN A 27 3.831 -8.918 -3.438 1.00 0.00 C ATOM 356 CG GLN A 27 4.527 -9.829 -4.452 1.00 0.00 C ATOM 357 CD GLN A 27 3.508 -10.737 -5.139 1.00 0.00 C ATOM 358 OE1 GLN A 27 2.888 -11.577 -4.488 1.00 0.00 O ATOM 359 NE2 GLN A 27 3.325 -10.573 -6.450 1.00 0.00 N ATOM 0 H GLN A 27 5.180 -9.997 -1.741 1.00 0.00 H new ATOM 0 HA GLN A 27 5.588 -7.685 -3.215 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.196 -9.521 -2.790 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.178 -8.224 -3.967 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.046 -9.225 -5.197 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.282 -10.434 -3.949 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.859 -9.865 -6.955 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.651 -11.155 -6.948 1.00 0.00 H new ATOM 368 N ARG A 28 3.300 -7.341 -0.834 1.00 0.00 N ATOM 369 CA ARG A 28 2.526 -6.409 -0.031 1.00 0.00 C ATOM 370 C ARG A 28 3.431 -5.327 0.554 1.00 0.00 C ATOM 371 O ARG A 28 3.204 -4.147 0.305 1.00 0.00 O ATOM 372 CB ARG A 28 1.787 -7.193 1.059 1.00 0.00 C ATOM 373 CG ARG A 28 0.907 -6.309 1.951 1.00 0.00 C ATOM 374 CD ARG A 28 0.213 -7.169 3.012 1.00 0.00 C ATOM 375 NE ARG A 28 -0.650 -8.184 2.388 1.00 0.00 N ATOM 376 CZ ARG A 28 -0.542 -9.520 2.499 1.00 0.00 C ATOM 377 NH1 ARG A 28 0.362 -10.094 3.306 1.00 0.00 N ATOM 378 NH2 ARG A 28 -1.360 -10.301 1.782 1.00 0.00 N ATOM 0 H ARG A 28 3.184 -8.311 -0.539 1.00 0.00 H new ATOM 0 HA ARG A 28 1.789 -5.900 -0.652 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.166 -7.956 0.590 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.516 -7.713 1.681 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.515 -5.543 2.432 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.163 -5.792 1.345 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.962 -7.657 3.636 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.383 -6.534 3.667 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.414 -7.837 1.808 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.994 -9.514 3.858 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.418 -11.111 3.367 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.053 -9.881 1.162 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.290 -11.316 1.855 1.00 0.00 H new ATOM 392 N ASN A 29 4.457 -5.722 1.317 1.00 0.00 N ATOM 393 CA ASN A 29 5.386 -4.788 1.942 1.00 0.00 C ATOM 394 C ASN A 29 6.094 -3.917 0.902 1.00 0.00 C ATOM 395 O ASN A 29 6.280 -2.725 1.139 1.00 0.00 O ATOM 396 CB ASN A 29 6.397 -5.534 2.823 1.00 0.00 C ATOM 397 CG ASN A 29 5.807 -5.886 4.188 1.00 0.00 C ATOM 398 OD1 ASN A 29 6.083 -5.209 5.175 1.00 0.00 O ATOM 399 ND2 ASN A 29 4.994 -6.940 4.258 1.00 0.00 N ATOM 0 H ASN A 29 4.662 -6.701 1.516 1.00 0.00 H new ATOM 0 HA ASN A 29 4.807 -4.121 2.581 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.716 -6.446 2.318 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.286 -4.918 2.959 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.580 -7.206 5.151 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.786 -7.480 3.418 1.00 0.00 H new ATOM 406 N ALA A 30 6.476 -4.488 -0.248 1.00 0.00 N ATOM 407 CA ALA A 30 7.061 -3.728 -1.347 1.00 0.00 C ATOM 408 C ALA A 30 6.081 -2.673 -1.877 1.00 0.00 C ATOM 409 O ALA A 30 6.488 -1.556 -2.191 1.00 0.00 O ATOM 410 CB ALA A 30 7.512 -4.679 -2.458 1.00 0.00 C ATOM 0 H ALA A 30 6.386 -5.486 -0.437 1.00 0.00 H new ATOM 0 HA ALA A 30 7.935 -3.194 -0.974 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.948 -4.104 -3.275 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.256 -5.371 -2.064 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.654 -5.240 -2.827 1.00 0.00 H new ATOM 416 N LYS A 31 4.792 -3.019 -1.969 1.00 0.00 N ATOM 417 CA LYS A 31 3.737 -2.121 -2.421 1.00 0.00 C ATOM 418 C LYS A 31 3.573 -0.965 -1.424 1.00 0.00 C ATOM 419 O LYS A 31 3.555 0.196 -1.828 1.00 0.00 O ATOM 420 CB LYS A 31 2.438 -2.924 -2.626 1.00 0.00 C ATOM 421 CG LYS A 31 1.587 -2.442 -3.807 1.00 0.00 C ATOM 422 CD LYS A 31 1.023 -1.035 -3.591 1.00 0.00 C ATOM 423 CE LYS A 31 -0.044 -0.683 -4.633 1.00 0.00 C ATOM 424 NZ LYS A 31 0.516 -0.628 -5.994 1.00 0.00 N ATOM 0 H LYS A 31 4.452 -3.949 -1.726 1.00 0.00 H new ATOM 0 HA LYS A 31 3.999 -1.675 -3.380 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.692 -3.973 -2.778 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.842 -2.869 -1.715 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.192 -2.452 -4.714 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.764 -3.139 -3.965 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.592 -0.966 -2.592 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.833 -0.307 -3.640 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.843 -1.423 -4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.490 0.280 -4.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.233 -0.370 -6.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.273 0.084 -6.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.904 -1.559 -6.248 1.00 0.00 H new ATOM 438 N ILE A 32 3.481 -1.276 -0.123 1.00 0.00 N ATOM 439 CA ILE A 32 3.427 -0.281 0.945 1.00 0.00 C ATOM 440 C ILE A 32 4.640 0.652 0.859 1.00 0.00 C ATOM 441 O ILE A 32 4.480 1.867 0.940 1.00 0.00 O ATOM 442 CB ILE A 32 3.316 -0.964 2.324 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.030 -1.802 2.490 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.424 0.059 3.465 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.721 -1.009 2.434 1.00 0.00 C ATOM 0 H ILE A 32 3.442 -2.237 0.216 1.00 0.00 H new ATOM 0 HA ILE A 32 2.532 0.328 0.819 1.00 0.00 H new ATOM 0 HB ILE A 32 4.158 -1.654 2.377 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.008 -2.563 1.710 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.078 -2.326 3.445 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.342 -0.454 4.423 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.386 0.568 3.407 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.621 0.790 3.375 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.122 -1.689 2.561 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.711 -0.266 3.232 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.641 -0.507 1.470 1.00 0.00 H new ATOM 457 N LYS A 33 5.845 0.095 0.683 1.00 0.00 N ATOM 458 CA LYS A 33 7.068 0.871 0.527 1.00 0.00 C ATOM 459 C LYS A 33 6.966 1.823 -0.669 1.00 0.00 C ATOM 460 O LYS A 33 7.360 2.981 -0.555 1.00 0.00 O ATOM 461 CB LYS A 33 8.271 -0.076 0.414 1.00 0.00 C ATOM 462 CG LYS A 33 9.591 0.691 0.271 1.00 0.00 C ATOM 463 CD LYS A 33 10.776 -0.282 0.292 1.00 0.00 C ATOM 464 CE LYS A 33 12.117 0.453 0.197 1.00 0.00 C ATOM 465 NZ LYS A 33 12.271 1.160 -1.087 1.00 0.00 N ATOM 0 H LYS A 33 5.993 -0.914 0.646 1.00 0.00 H new ATOM 0 HA LYS A 33 7.213 1.495 1.409 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.315 -0.713 1.297 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.137 -0.732 -0.446 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.592 1.256 -0.661 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.690 1.413 1.082 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.748 -0.870 1.210 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.686 -0.983 -0.538 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.197 1.168 1.016 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.931 -0.262 0.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.240 1.529 -1.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.086 0.501 -1.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.595 1.949 -1.132 1.00 0.00 H new ATOM 479 N SER A 34 6.437 1.350 -1.805 1.00 0.00 N ATOM 480 CA SER A 34 6.265 2.168 -3.000 1.00 0.00 C ATOM 481 C SER A 34 5.346 3.362 -2.726 1.00 0.00 C ATOM 482 O SER A 34 5.691 4.488 -3.071 1.00 0.00 O ATOM 483 CB SER A 34 5.738 1.321 -4.164 1.00 0.00 C ATOM 484 OG SER A 34 6.613 0.244 -4.428 1.00 0.00 O ATOM 0 H SER A 34 6.118 0.388 -1.916 1.00 0.00 H new ATOM 0 HA SER A 34 7.241 2.562 -3.282 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.745 0.940 -3.924 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.635 1.941 -5.055 1.00 0.00 H new ATOM 0 HG SER A 34 6.579 -0.394 -3.685 1.00 0.00 H new ATOM 490 N ILE A 35 4.188 3.124 -2.099 1.00 0.00 N ATOM 491 CA ILE A 35 3.235 4.174 -1.747 1.00 0.00 C ATOM 492 C ILE A 35 3.887 5.182 -0.794 1.00 0.00 C ATOM 493 O ILE A 35 3.765 6.390 -0.986 1.00 0.00 O ATOM 494 CB ILE A 35 1.976 3.549 -1.123 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.239 2.647 -2.128 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.016 4.646 -0.634 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.393 1.602 -1.395 1.00 0.00 C ATOM 0 H ILE A 35 3.887 2.190 -1.821 1.00 0.00 H new ATOM 0 HA ILE A 35 2.938 4.710 -2.649 1.00 0.00 H new ATOM 0 HB ILE A 35 2.301 2.941 -0.279 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.601 3.254 -2.770 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.961 2.149 -2.775 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.131 4.186 -0.195 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.516 5.259 0.116 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.720 5.272 -1.476 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.120 0.974 -2.123 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.039 0.983 -0.773 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.342 2.105 -0.767 1.00 0.00 H new ATOM 509 N ARG A 36 4.581 4.682 0.233 1.00 0.00 N ATOM 510 CA ARG A 36 5.288 5.489 1.216 1.00 0.00 C ATOM 511 C ARG A 36 6.408 6.308 0.569 1.00 0.00 C ATOM 512 O ARG A 36 6.694 7.409 1.033 1.00 0.00 O ATOM 513 CB ARG A 36 5.809 4.565 2.324 1.00 0.00 C ATOM 514 CG ARG A 36 6.570 5.317 3.421 1.00 0.00 C ATOM 515 CD ARG A 36 6.755 4.430 4.658 1.00 0.00 C ATOM 516 NE ARG A 36 7.312 3.111 4.323 1.00 0.00 N ATOM 517 CZ ARG A 36 8.599 2.853 4.038 1.00 0.00 C ATOM 518 NH1 ARG A 36 9.511 3.835 4.005 1.00 0.00 N ATOM 519 NH2 ARG A 36 8.976 1.593 3.785 1.00 0.00 N ATOM 0 H ARG A 36 4.665 3.680 0.403 1.00 0.00 H new ATOM 0 HA ARG A 36 4.604 6.216 1.655 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.969 4.033 2.771 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.465 3.813 1.884 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.543 5.632 3.045 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.026 6.221 3.694 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.415 4.931 5.366 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.794 4.300 5.156 1.00 0.00 H new ATOM 0 HE ARG A 36 6.664 2.323 4.306 1.00 0.00 H new ATOM 0 HH11 ARG A 36 9.232 4.797 4.198 1.00 0.00 H new ATOM 0 HH12 ARG A 36 10.484 3.620 3.787 1.00 0.00 H new ATOM 0 HH21 ARG A 36 8.288 0.840 3.810 1.00 0.00 H new ATOM 0 HH22 ARG A 36 9.951 1.386 3.567 1.00 0.00 H new ATOM 533 N ASP A 37 7.029 5.793 -0.498 1.00 0.00 N ATOM 534 CA ASP A 37 8.040 6.512 -1.257 1.00 0.00 C ATOM 535 C ASP A 37 7.383 7.627 -2.076 1.00 0.00 C ATOM 536 O ASP A 37 7.888 8.747 -2.101 1.00 0.00 O ATOM 537 CB ASP A 37 8.817 5.534 -2.147 1.00 0.00 C ATOM 538 CG ASP A 37 9.919 6.243 -2.928 1.00 0.00 C ATOM 539 OD1 ASP A 37 10.998 6.446 -2.331 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.663 6.570 -4.107 1.00 0.00 O ATOM 0 H ASP A 37 6.837 4.857 -0.856 1.00 0.00 H new ATOM 0 HA ASP A 37 8.751 6.977 -0.574 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.254 4.748 -1.531 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.131 5.049 -2.842 1.00 0.00 H new ATOM 545 N ASP A 38 6.256 7.318 -2.733 1.00 0.00 N ATOM 546 CA ASP A 38 5.489 8.265 -3.533 1.00 0.00 C ATOM 547 C ASP A 38 5.056 9.463 -2.684 1.00 0.00 C ATOM 548 O ASP A 38 5.297 10.606 -3.071 1.00 0.00 O ATOM 549 CB ASP A 38 4.263 7.578 -4.153 1.00 0.00 C ATOM 550 CG ASP A 38 4.604 6.439 -5.112 1.00 0.00 C ATOM 551 OD1 ASP A 38 5.718 6.464 -5.681 1.00 0.00 O ATOM 552 OD2 ASP A 38 3.731 5.556 -5.264 1.00 0.00 O ATOM 0 H ASP A 38 5.850 6.383 -2.719 1.00 0.00 H new ATOM 0 HA ASP A 38 6.128 8.627 -4.339 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.635 7.188 -3.352 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.673 8.324 -4.687 1.00 0.00 H new ATOM 557 N CYS A 39 4.427 9.205 -1.530 1.00 0.00 N ATOM 558 CA CYS A 39 4.039 10.251 -0.591 1.00 0.00 C ATOM 559 C CYS A 39 5.273 10.933 0.003 1.00 0.00 C ATOM 560 O CYS A 39 5.368 12.158 0.007 1.00 0.00 O ATOM 561 CB CYS A 39 3.123 9.701 0.516 1.00 0.00 C ATOM 562 SG CYS A 39 1.501 10.507 0.589 1.00 0.00 S ATOM 0 H CYS A 39 4.176 8.264 -1.227 1.00 0.00 H new ATOM 0 HA CYS A 39 3.471 11.000 -1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.981 8.632 0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.621 9.819 1.479 1.00 0.00 H new