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= 0.179 K(o=0.51,f=-6.7!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.334 K(o=0.51,f=-5.1!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -1.32 X(o=-1.3,f=-1.5) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 1.32 K(o=1.3,f=-4.5!) USER MOD Single : A 22 ASN : amide:sc= 0.888 K(o=0.89,f=0) USER MOD Single : A 29 ASN : amide:sc=-0.00799 X(o=-0.008,f=-0.4) USER MOD Single : A 31 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0107) USER MOD Single : A 33 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00414) USER MOD Single : A 34 SER OG : rot 68:sc= 0.877 USER MOD ----------------------------------------------------------------- ATOM 54 N GLN A 9 -5.963 9.269 -1.716 1.00 0.00 N ATOM 55 CA GLN A 9 -5.570 8.258 -2.689 1.00 0.00 C ATOM 56 C GLN A 9 -4.527 7.318 -2.080 1.00 0.00 C ATOM 57 O GLN A 9 -4.662 6.100 -2.165 1.00 0.00 O ATOM 58 CB GLN A 9 -5.018 8.945 -3.946 1.00 0.00 C ATOM 59 CG GLN A 9 -4.767 7.942 -5.078 1.00 0.00 C ATOM 60 CD GLN A 9 -4.076 8.604 -6.267 1.00 0.00 C ATOM 61 OE1 GLN A 9 -4.667 8.747 -7.334 1.00 0.00 O ATOM 62 NE2 GLN A 9 -2.816 9.007 -6.086 1.00 0.00 N ATOM 0 HA GLN A 9 -6.440 7.663 -2.967 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.722 9.706 -4.284 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.088 9.458 -3.701 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.152 7.121 -4.709 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.715 7.510 -5.400 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.361 8.869 -5.183 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.308 9.452 -6.850 1.00 0.00 H new ATOM 71 N CYS A 10 -3.488 7.889 -1.464 1.00 0.00 N ATOM 72 CA CYS A 10 -2.391 7.140 -0.871 1.00 0.00 C ATOM 73 C CYS A 10 -2.841 6.360 0.366 1.00 0.00 C ATOM 74 O CYS A 10 -2.387 5.236 0.570 1.00 0.00 O ATOM 75 CB CYS A 10 -1.215 8.084 -0.622 1.00 0.00 C ATOM 76 SG CYS A 10 -0.535 8.694 -2.189 1.00 0.00 S ATOM 0 H CYS A 10 -3.390 8.899 -1.365 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.048 6.373 -1.565 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.541 8.925 -0.010 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.438 7.564 -0.061 1.00 0.00 H new ATOM 81 N GLN A 11 -3.754 6.928 1.166 1.00 0.00 N ATOM 82 CA GLN A 11 -4.411 6.224 2.262 1.00 0.00 C ATOM 83 C GLN A 11 -5.096 4.959 1.736 1.00 0.00 C ATOM 84 O GLN A 11 -4.857 3.868 2.251 1.00 0.00 O ATOM 85 CB GLN A 11 -5.385 7.177 2.975 1.00 0.00 C ATOM 86 CG GLN A 11 -6.100 6.548 4.181 1.00 0.00 C ATOM 87 CD GLN A 11 -7.252 5.622 3.785 1.00 0.00 C ATOM 88 OE1 GLN A 11 -8.117 5.999 2.999 1.00 0.00 O ATOM 89 NE2 GLN A 11 -7.271 4.404 4.329 1.00 0.00 N ATOM 0 H GLN A 11 -4.056 7.897 1.065 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.675 5.901 2.999 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.837 8.058 3.309 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.133 7.519 2.259 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.377 5.985 4.771 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.485 7.342 4.821 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.536 4.124 4.978 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.021 3.753 4.095 1.00 0.00 H new ATOM 98 N ARG A 12 -5.937 5.111 0.706 1.00 0.00 N ATOM 99 CA ARG A 12 -6.657 4.016 0.069 1.00 0.00 C ATOM 100 C ARG A 12 -5.694 2.967 -0.494 1.00 0.00 C ATOM 101 O ARG A 12 -5.952 1.775 -0.353 1.00 0.00 O ATOM 102 CB ARG A 12 -7.571 4.564 -1.034 1.00 0.00 C ATOM 103 CG ARG A 12 -8.760 5.343 -0.455 1.00 0.00 C ATOM 104 CD ARG A 12 -9.420 6.208 -1.534 1.00 0.00 C ATOM 105 NE ARG A 12 -9.859 5.403 -2.678 1.00 0.00 N ATOM 106 CZ ARG A 12 -10.308 5.906 -3.839 1.00 0.00 C ATOM 107 NH1 ARG A 12 -10.400 7.231 -4.024 1.00 0.00 N ATOM 108 NH2 ARG A 12 -10.670 5.074 -4.824 1.00 0.00 N ATOM 0 H ARG A 12 -6.136 6.020 0.288 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.270 3.523 0.824 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.996 5.215 -1.692 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.939 3.739 -1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.491 4.647 -0.043 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.422 5.974 0.367 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -10.275 6.732 -1.108 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.716 6.968 -1.872 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.821 4.388 -2.585 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.127 7.870 -3.278 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.743 7.599 -4.911 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.604 4.065 -4.690 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.012 5.449 -5.709 1.00 0.00 H new ATOM 122 N ARG A 13 -4.594 3.398 -1.124 1.00 0.00 N ATOM 123 CA ARG A 13 -3.580 2.503 -1.671 1.00 0.00 C ATOM 124 C ARG A 13 -2.941 1.655 -0.565 1.00 0.00 C ATOM 125 O ARG A 13 -2.858 0.437 -0.717 1.00 0.00 O ATOM 126 CB ARG A 13 -2.527 3.301 -2.452 1.00 0.00 C ATOM 127 CG ARG A 13 -3.064 3.766 -3.814 1.00 0.00 C ATOM 128 CD ARG A 13 -2.245 4.924 -4.396 1.00 0.00 C ATOM 129 NE ARG A 13 -0.814 4.610 -4.484 1.00 0.00 N ATOM 130 CZ ARG A 13 0.147 5.511 -4.755 1.00 0.00 C ATOM 131 NH1 ARG A 13 -0.157 6.795 -4.990 1.00 0.00 N ATOM 132 NH2 ARG A 13 1.430 5.129 -4.795 1.00 0.00 N ATOM 0 H ARG A 13 -4.386 4.386 -1.267 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.063 1.816 -2.366 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.219 4.167 -1.867 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.640 2.685 -2.601 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.053 2.929 -4.512 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.103 4.077 -3.706 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.622 5.169 -5.389 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.382 5.810 -3.776 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.529 3.643 -4.329 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.129 7.102 -4.965 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.584 7.465 -5.194 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.678 4.155 -4.620 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.159 5.812 -5.001 1.00 0.00 H new ATOM 146 N PHE A 14 -2.501 2.279 0.540 1.00 0.00 N ATOM 147 CA PHE A 14 -1.942 1.556 1.681 1.00 0.00 C ATOM 148 C PHE A 14 -2.941 0.519 2.196 1.00 0.00 C ATOM 149 O PHE A 14 -2.616 -0.662 2.283 1.00 0.00 O ATOM 150 CB PHE A 14 -1.589 2.506 2.836 1.00 0.00 C ATOM 151 CG PHE A 14 -0.424 3.456 2.634 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.862 2.950 2.364 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.569 4.805 3.010 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.983 3.793 2.443 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.548 5.652 3.069 1.00 0.00 C ATOM 156 CZ PHE A 14 1.825 5.145 2.784 1.00 0.00 C ATOM 0 H PHE A 14 -2.525 3.291 0.662 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.033 1.066 1.334 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.473 3.102 3.063 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.379 1.900 3.717 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.987 1.911 2.096 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.548 5.191 3.255 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.968 3.400 2.241 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.425 6.692 3.333 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.686 5.795 2.827 1.00 0.00 H new ATOM 166 N TYR A 15 -4.149 0.982 2.540 1.00 0.00 N ATOM 167 CA TYR A 15 -5.227 0.180 3.099 1.00 0.00 C ATOM 168 C TYR A 15 -5.520 -1.033 2.215 1.00 0.00 C ATOM 169 O TYR A 15 -5.520 -2.164 2.696 1.00 0.00 O ATOM 170 CB TYR A 15 -6.455 1.084 3.258 1.00 0.00 C ATOM 171 CG TYR A 15 -7.682 0.427 3.855 1.00 0.00 C ATOM 172 CD1 TYR A 15 -7.844 0.379 5.253 1.00 0.00 C ATOM 173 CD2 TYR A 15 -8.714 -0.033 3.016 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.039 -0.109 5.807 1.00 0.00 C ATOM 175 CE2 TYR A 15 -9.902 -0.538 3.571 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.064 -0.578 4.967 1.00 0.00 C ATOM 177 OH TYR A 15 -11.218 -1.073 5.502 1.00 0.00 O ATOM 0 H TYR A 15 -4.405 1.963 2.430 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.941 -0.215 4.074 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.180 1.933 3.884 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.719 1.482 2.278 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.048 0.718 5.900 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.593 0.002 1.943 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.170 -0.124 6.879 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -10.691 -0.895 2.925 1.00 0.00 H new ATOM 0 HH TYR A 15 -11.820 -1.352 4.781 1.00 0.00 H new ATOM 187 N GLU A 16 -5.749 -0.788 0.921 1.00 0.00 N ATOM 188 CA GLU A 16 -6.012 -1.817 -0.070 1.00 0.00 C ATOM 189 C GLU A 16 -4.892 -2.856 -0.065 1.00 0.00 C ATOM 190 O GLU A 16 -5.167 -4.039 0.113 1.00 0.00 O ATOM 191 CB GLU A 16 -6.185 -1.164 -1.450 1.00 0.00 C ATOM 192 CG GLU A 16 -6.457 -2.183 -2.565 1.00 0.00 C ATOM 193 CD GLU A 16 -7.704 -3.020 -2.287 1.00 0.00 C ATOM 194 OE1 GLU A 16 -8.806 -2.434 -2.346 1.00 0.00 O ATOM 195 OE2 GLU A 16 -7.533 -4.229 -2.017 1.00 0.00 O ATOM 0 H GLU A 16 -5.755 0.155 0.532 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.936 -2.340 0.175 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.008 -0.451 -1.408 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.286 -0.598 -1.694 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.577 -1.659 -3.513 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.595 -2.842 -2.672 1.00 0.00 H new ATOM 202 N ALA A 17 -3.640 -2.415 -0.249 1.00 0.00 N ATOM 203 CA ALA A 17 -2.473 -3.288 -0.294 1.00 0.00 C ATOM 204 C ALA A 17 -2.384 -4.184 0.943 1.00 0.00 C ATOM 205 O ALA A 17 -2.121 -5.378 0.812 1.00 0.00 O ATOM 206 CB ALA A 17 -1.205 -2.446 -0.450 1.00 0.00 C ATOM 0 H ALA A 17 -3.413 -1.428 -0.372 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.574 -3.947 -1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.335 -3.102 -0.483 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.262 -1.871 -1.374 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.114 -1.765 0.396 1.00 0.00 H new ATOM 212 N LEU A 18 -2.616 -3.601 2.129 1.00 0.00 N ATOM 213 CA LEU A 18 -2.611 -4.288 3.416 1.00 0.00 C ATOM 214 C LEU A 18 -3.517 -5.526 3.373 1.00 0.00 C ATOM 215 O LEU A 18 -3.127 -6.604 3.816 1.00 0.00 O ATOM 216 CB LEU A 18 -3.061 -3.307 4.517 1.00 0.00 C ATOM 217 CG LEU A 18 -2.484 -3.549 5.924 1.00 0.00 C ATOM 218 CD1 LEU A 18 -2.767 -4.953 6.468 1.00 0.00 C ATOM 219 CD2 LEU A 18 -0.981 -3.248 5.990 1.00 0.00 C ATOM 0 H LEU A 18 -2.818 -2.605 2.214 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.601 -4.631 3.640 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.793 -2.297 4.206 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.148 -3.342 4.583 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.010 -2.845 6.569 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.332 -5.053 7.462 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.844 -5.110 6.526 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.327 -5.696 5.803 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.617 -3.433 7.001 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.450 -3.893 5.290 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.807 -2.205 5.727 1.00 0.00 H new ATOM 231 N HIS A 19 -4.732 -5.364 2.839 1.00 0.00 N ATOM 232 CA HIS A 19 -5.777 -6.377 2.888 1.00 0.00 C ATOM 233 C HIS A 19 -5.734 -7.332 1.691 1.00 0.00 C ATOM 234 O HIS A 19 -6.127 -8.488 1.833 1.00 0.00 O ATOM 235 CB HIS A 19 -7.139 -5.679 2.974 1.00 0.00 C ATOM 236 CG HIS A 19 -7.232 -4.675 4.096 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.660 -4.885 5.343 1.00 0.00 N ATOM 238 CD2 HIS A 19 -7.785 -3.420 4.160 1.00 0.00 C ATOM 239 CE1 HIS A 19 -6.869 -3.774 6.070 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.553 -2.844 5.404 1.00 0.00 N ATOM 0 H HIS A 19 -5.015 -4.512 2.355 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.611 -6.992 3.772 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.340 -5.175 2.029 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -7.916 -6.432 3.106 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.326 -2.945 3.355 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.520 -3.648 7.084 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.840 -1.922 5.732 1.00 0.00 H new ATOM 248 N ASP A 20 -5.284 -6.854 0.523 1.00 0.00 N ATOM 249 CA ASP A 20 -5.372 -7.554 -0.753 1.00 0.00 C ATOM 250 C ASP A 20 -4.692 -8.932 -0.700 1.00 0.00 C ATOM 251 O ASP A 20 -3.467 -8.991 -0.617 1.00 0.00 O ATOM 252 CB ASP A 20 -4.757 -6.669 -1.850 1.00 0.00 C ATOM 253 CG ASP A 20 -4.939 -7.218 -3.266 1.00 0.00 C ATOM 254 OD1 ASP A 20 -5.579 -8.283 -3.409 1.00 0.00 O ATOM 255 OD2 ASP A 20 -4.434 -6.551 -4.194 1.00 0.00 O ATOM 0 H ASP A 20 -4.836 -5.941 0.444 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.422 -7.739 -0.981 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.205 -5.677 -1.796 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.692 -6.549 -1.652 1.00 0.00 H new ATOM 260 N PRO A 21 -5.451 -10.043 -0.761 1.00 0.00 N ATOM 261 CA PRO A 21 -4.902 -11.388 -0.646 1.00 0.00 C ATOM 262 C PRO A 21 -4.113 -11.798 -1.894 1.00 0.00 C ATOM 263 O PRO A 21 -3.259 -12.678 -1.807 1.00 0.00 O ATOM 264 CB PRO A 21 -6.110 -12.300 -0.424 1.00 0.00 C ATOM 265 CG PRO A 21 -7.223 -11.581 -1.182 1.00 0.00 C ATOM 266 CD PRO A 21 -6.896 -10.107 -0.943 1.00 0.00 C ATOM 0 HA PRO A 21 -4.188 -11.453 0.175 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.937 -13.302 -0.815 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.346 -12.407 0.635 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.216 -11.830 -2.243 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.209 -11.844 -0.799 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.211 -9.495 -1.788 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.418 -9.729 -0.064 1.00 0.00 H new ATOM 274 N ASN A 22 -4.381 -11.165 -3.047 1.00 0.00 N ATOM 275 CA ASN A 22 -3.632 -11.396 -4.278 1.00 0.00 C ATOM 276 C ASN A 22 -2.156 -11.028 -4.100 1.00 0.00 C ATOM 277 O ASN A 22 -1.299 -11.604 -4.768 1.00 0.00 O ATOM 278 CB ASN A 22 -4.246 -10.610 -5.443 1.00 0.00 C ATOM 279 CG ASN A 22 -5.689 -11.030 -5.717 1.00 0.00 C ATOM 280 OD1 ASN A 22 -5.930 -11.984 -6.451 1.00 0.00 O ATOM 281 ND2 ASN A 22 -6.655 -10.319 -5.130 1.00 0.00 N ATOM 0 H ASN A 22 -5.128 -10.477 -3.145 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.690 -12.459 -4.511 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.215 -9.544 -5.218 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.647 -10.764 -6.340 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.633 -10.562 -5.285 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.415 -9.533 -4.526 1.00 0.00 H new ATOM 288 N LEU A 23 -1.861 -10.088 -3.191 1.00 0.00 N ATOM 289 CA LEU A 23 -0.503 -9.758 -2.797 1.00 0.00 C ATOM 290 C LEU A 23 -0.124 -10.658 -1.622 1.00 0.00 C ATOM 291 O LEU A 23 -0.892 -10.778 -0.668 1.00 0.00 O ATOM 292 CB LEU A 23 -0.405 -8.280 -2.388 1.00 0.00 C ATOM 293 CG LEU A 23 -1.012 -7.295 -3.400 1.00 0.00 C ATOM 294 CD1 LEU A 23 -0.771 -5.864 -2.905 1.00 0.00 C ATOM 295 CD2 LEU A 23 -0.443 -7.447 -4.816 1.00 0.00 C ATOM 0 H LEU A 23 -2.571 -9.536 -2.710 1.00 0.00 H new ATOM 0 HA LEU A 23 0.179 -9.917 -3.632 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.904 -8.148 -1.428 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.645 -8.027 -2.239 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.077 -7.518 -3.467 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.198 -5.156 -3.616 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.244 -5.731 -1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.301 -5.686 -2.815 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.916 -6.721 -5.478 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.633 -7.273 -4.796 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.641 -8.455 -5.182 1.00 0.00 H new ATOM 307 N ASN A 24 1.062 -11.277 -1.684 1.00 0.00 N ATOM 308 CA ASN A 24 1.632 -12.015 -0.563 1.00 0.00 C ATOM 309 C ASN A 24 2.464 -11.053 0.292 1.00 0.00 C ATOM 310 O ASN A 24 2.471 -9.852 0.033 1.00 0.00 O ATOM 311 CB ASN A 24 2.444 -13.216 -1.078 1.00 0.00 C ATOM 312 CG ASN A 24 3.736 -12.852 -1.814 1.00 0.00 C ATOM 313 OD1 ASN A 24 4.086 -11.684 -1.955 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.458 -13.866 -2.289 1.00 0.00 N ATOM 0 H ASN A 24 1.650 -11.277 -2.517 1.00 0.00 H new ATOM 0 HA ASN A 24 0.844 -12.424 0.069 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.693 -13.857 -0.232 1.00 0.00 H new ATOM 0 HB3 ASN A 24 1.814 -13.802 -1.748 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.329 -13.683 -2.787 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.139 -14.826 -2.155 1.00 0.00 H new ATOM 321 N GLU A 25 3.166 -11.573 1.305 1.00 0.00 N ATOM 322 CA GLU A 25 3.994 -10.777 2.204 1.00 0.00 C ATOM 323 C GLU A 25 5.009 -9.903 1.455 1.00 0.00 C ATOM 324 O GLU A 25 5.176 -8.732 1.793 1.00 0.00 O ATOM 325 CB GLU A 25 4.661 -11.673 3.263 1.00 0.00 C ATOM 326 CG GLU A 25 5.808 -12.567 2.763 1.00 0.00 C ATOM 327 CD GLU A 25 5.390 -13.513 1.639 1.00 0.00 C ATOM 328 OE1 GLU A 25 4.477 -14.329 1.891 1.00 0.00 O ATOM 329 OE2 GLU A 25 5.980 -13.397 0.543 1.00 0.00 O ATOM 0 H GLU A 25 3.172 -12.570 1.522 1.00 0.00 H new ATOM 0 HA GLU A 25 3.336 -10.080 2.724 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.044 -11.036 4.060 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.896 -12.311 3.705 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.625 -11.936 2.413 1.00 0.00 H new ATOM 0 HG3 GLU A 25 6.193 -13.153 3.598 1.00 0.00 H new ATOM 336 N GLU A 26 5.679 -10.470 0.442 1.00 0.00 N ATOM 337 CA GLU A 26 6.708 -9.801 -0.338 1.00 0.00 C ATOM 338 C GLU A 26 6.099 -8.632 -1.111 1.00 0.00 C ATOM 339 O GLU A 26 6.501 -7.484 -0.923 1.00 0.00 O ATOM 340 CB GLU A 26 7.403 -10.829 -1.248 1.00 0.00 C ATOM 341 CG GLU A 26 8.585 -10.251 -2.041 1.00 0.00 C ATOM 342 CD GLU A 26 8.151 -9.365 -3.208 1.00 0.00 C ATOM 343 OE1 GLU A 26 7.419 -9.886 -4.078 1.00 0.00 O ATOM 344 OE2 GLU A 26 8.556 -8.183 -3.210 1.00 0.00 O ATOM 0 H GLU A 26 5.510 -11.430 0.142 1.00 0.00 H new ATOM 0 HA GLU A 26 7.471 -9.378 0.316 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.758 -11.660 -0.638 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.672 -11.236 -1.947 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.217 -9.671 -1.368 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.194 -11.071 -2.422 1.00 0.00 H new ATOM 351 N GLN A 27 5.127 -8.943 -1.975 1.00 0.00 N ATOM 352 CA GLN A 27 4.417 -7.986 -2.810 1.00 0.00 C ATOM 353 C GLN A 27 3.849 -6.849 -1.962 1.00 0.00 C ATOM 354 O GLN A 27 3.991 -5.681 -2.314 1.00 0.00 O ATOM 355 CB GLN A 27 3.272 -8.703 -3.533 1.00 0.00 C ATOM 356 CG GLN A 27 3.742 -9.736 -4.561 1.00 0.00 C ATOM 357 CD GLN A 27 2.563 -10.599 -5.004 1.00 0.00 C ATOM 358 OE1 GLN A 27 2.320 -11.660 -4.433 1.00 0.00 O ATOM 359 NE2 GLN A 27 1.815 -10.143 -6.010 1.00 0.00 N ATOM 0 H GLN A 27 4.807 -9.902 -2.112 1.00 0.00 H new ATOM 0 HA GLN A 27 5.113 -7.565 -3.535 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.643 -9.199 -2.794 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.650 -7.961 -4.035 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.179 -9.232 -5.423 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.522 -10.363 -4.129 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.049 -9.257 -6.459 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.009 -10.680 -6.330 1.00 0.00 H new ATOM 368 N ARG A 28 3.204 -7.205 -0.846 1.00 0.00 N ATOM 369 CA ARG A 28 2.570 -6.272 0.065 1.00 0.00 C ATOM 370 C ARG A 28 3.587 -5.313 0.673 1.00 0.00 C ATOM 371 O ARG A 28 3.418 -4.108 0.529 1.00 0.00 O ATOM 372 CB ARG A 28 1.783 -7.052 1.119 1.00 0.00 C ATOM 373 CG ARG A 28 1.242 -6.174 2.256 1.00 0.00 C ATOM 374 CD ARG A 28 0.100 -6.846 3.032 1.00 0.00 C ATOM 375 NE ARG A 28 0.178 -8.315 3.022 1.00 0.00 N ATOM 376 CZ ARG A 28 -0.490 -9.135 2.190 1.00 0.00 C ATOM 377 NH1 ARG A 28 -1.383 -8.664 1.306 1.00 0.00 N ATOM 378 NH2 ARG A 28 -0.253 -10.452 2.233 1.00 0.00 N ATOM 0 H ARG A 28 3.111 -8.177 -0.552 1.00 0.00 H new ATOM 0 HA ARG A 28 1.866 -5.646 -0.484 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.949 -7.560 0.635 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.425 -7.825 1.542 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.053 -5.937 2.944 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.888 -5.229 1.843 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.115 -6.495 4.064 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.853 -6.536 2.604 1.00 0.00 H new ATOM 0 HE ARG A 28 0.794 -8.751 3.708 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.569 -7.662 1.253 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.876 -9.307 0.687 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.429 -10.826 2.893 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.755 -11.081 1.606 1.00 0.00 H new ATOM 392 N ASN A 29 4.634 -5.809 1.348 1.00 0.00 N ATOM 393 CA ASN A 29 5.581 -4.910 2.000 1.00 0.00 C ATOM 394 C ASN A 29 6.266 -3.997 0.979 1.00 0.00 C ATOM 395 O ASN A 29 6.422 -2.804 1.229 1.00 0.00 O ATOM 396 CB ASN A 29 6.569 -5.666 2.901 1.00 0.00 C ATOM 397 CG ASN A 29 7.803 -6.212 2.188 1.00 0.00 C ATOM 398 OD1 ASN A 29 8.751 -5.477 1.920 1.00 0.00 O ATOM 399 ND2 ASN A 29 7.804 -7.510 1.900 1.00 0.00 N ATOM 0 H ASN A 29 4.839 -6.803 1.453 1.00 0.00 H new ATOM 0 HA ASN A 29 5.019 -4.259 2.670 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.894 -4.998 3.699 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.044 -6.496 3.374 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.612 -7.930 1.440 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.997 -8.086 2.139 1.00 0.00 H new ATOM 406 N ALA A 30 6.642 -4.554 -0.179 1.00 0.00 N ATOM 407 CA ALA A 30 7.202 -3.796 -1.289 1.00 0.00 C ATOM 408 C ALA A 30 6.249 -2.679 -1.728 1.00 0.00 C ATOM 409 O ALA A 30 6.678 -1.542 -1.909 1.00 0.00 O ATOM 410 CB ALA A 30 7.522 -4.741 -2.450 1.00 0.00 C ATOM 0 H ALA A 30 6.563 -5.553 -0.367 1.00 0.00 H new ATOM 0 HA ALA A 30 8.127 -3.322 -0.961 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.941 -4.170 -3.279 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.245 -5.488 -2.122 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.609 -5.238 -2.777 1.00 0.00 H new ATOM 416 N LYS A 31 4.958 -2.999 -1.885 1.00 0.00 N ATOM 417 CA LYS A 31 3.921 -2.048 -2.263 1.00 0.00 C ATOM 418 C LYS A 31 3.801 -0.928 -1.224 1.00 0.00 C ATOM 419 O LYS A 31 3.792 0.242 -1.599 1.00 0.00 O ATOM 420 CB LYS A 31 2.600 -2.804 -2.488 1.00 0.00 C ATOM 421 CG LYS A 31 1.387 -1.914 -2.788 1.00 0.00 C ATOM 422 CD LYS A 31 1.550 -0.971 -3.989 1.00 0.00 C ATOM 423 CE LYS A 31 1.940 -1.680 -5.287 1.00 0.00 C ATOM 424 NZ LYS A 31 0.989 -2.744 -5.650 1.00 0.00 N ATOM 0 H LYS A 31 4.605 -3.946 -1.749 1.00 0.00 H new ATOM 0 HA LYS A 31 4.188 -1.559 -3.200 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.734 -3.501 -3.315 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.384 -3.400 -1.601 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.522 -2.553 -2.963 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.168 -1.316 -1.904 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.614 -0.435 -4.147 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.309 -0.225 -3.752 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.992 -0.951 -6.095 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.937 -2.108 -5.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.276 -3.173 -6.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.983 -3.472 -4.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.036 -2.340 -5.746 1.00 0.00 H new ATOM 438 N ILE A 32 3.726 -1.269 0.070 1.00 0.00 N ATOM 439 CA ILE A 32 3.674 -0.285 1.148 1.00 0.00 C ATOM 440 C ILE A 32 4.870 0.668 1.046 1.00 0.00 C ATOM 441 O ILE A 32 4.677 1.879 1.079 1.00 0.00 O ATOM 442 CB ILE A 32 3.591 -0.971 2.528 1.00 0.00 C ATOM 443 CG1 ILE A 32 2.310 -1.808 2.722 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.720 0.054 3.666 1.00 0.00 C ATOM 445 CD1 ILE A 32 1.000 -1.015 2.733 1.00 0.00 C ATOM 0 H ILE A 32 3.700 -2.236 0.394 1.00 0.00 H new ATOM 0 HA ILE A 32 2.765 0.307 1.041 1.00 0.00 H new ATOM 0 HB ILE A 32 4.433 -1.662 2.562 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.258 -2.551 1.926 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.392 -2.354 3.662 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.658 -0.458 4.626 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.680 0.565 3.589 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.914 0.784 3.591 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.162 -1.698 2.875 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.020 -0.291 3.547 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.884 -0.491 1.784 1.00 0.00 H new ATOM 457 N LYS A 33 6.092 0.137 0.905 1.00 0.00 N ATOM 458 CA LYS A 33 7.296 0.947 0.752 1.00 0.00 C ATOM 459 C LYS A 33 7.226 1.846 -0.489 1.00 0.00 C ATOM 460 O LYS A 33 7.633 3.005 -0.423 1.00 0.00 O ATOM 461 CB LYS A 33 8.541 0.049 0.708 1.00 0.00 C ATOM 462 CG LYS A 33 8.866 -0.623 2.052 1.00 0.00 C ATOM 463 CD LYS A 33 9.223 0.339 3.199 1.00 0.00 C ATOM 464 CE LYS A 33 10.343 1.333 2.866 1.00 0.00 C ATOM 465 NZ LYS A 33 11.574 0.652 2.428 1.00 0.00 N ATOM 0 H LYS A 33 6.268 -0.868 0.895 1.00 0.00 H new ATOM 0 HA LYS A 33 7.367 1.603 1.620 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.395 -0.723 -0.048 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.397 0.645 0.394 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.008 -1.223 2.356 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.699 -1.310 1.904 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.330 0.897 3.480 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.520 -0.247 4.069 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.005 2.010 2.082 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.559 1.943 3.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.310 1.359 2.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.902 0.012 3.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.379 0.104 1.566 1.00 0.00 H new ATOM 479 N SER A 34 6.711 1.331 -1.613 1.00 0.00 N ATOM 480 CA SER A 34 6.564 2.101 -2.843 1.00 0.00 C ATOM 481 C SER A 34 5.643 3.304 -2.625 1.00 0.00 C ATOM 482 O SER A 34 5.982 4.415 -3.029 1.00 0.00 O ATOM 483 CB SER A 34 6.046 1.213 -3.980 1.00 0.00 C ATOM 484 OG SER A 34 6.928 0.134 -4.208 1.00 0.00 O ATOM 0 H SER A 34 6.386 0.367 -1.689 1.00 0.00 H new ATOM 0 HA SER A 34 7.546 2.477 -3.129 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.055 0.834 -3.730 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.941 1.803 -4.891 1.00 0.00 H new ATOM 0 HG SER A 34 6.904 -0.476 -3.441 1.00 0.00 H new ATOM 490 N ILE A 35 4.489 3.087 -1.982 1.00 0.00 N ATOM 491 CA ILE A 35 3.528 4.139 -1.669 1.00 0.00 C ATOM 492 C ILE A 35 4.150 5.132 -0.679 1.00 0.00 C ATOM 493 O ILE A 35 3.968 6.339 -0.830 1.00 0.00 O ATOM 494 CB ILE A 35 2.218 3.525 -1.135 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.572 2.586 -2.173 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.208 4.630 -0.780 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.685 1.532 -1.508 1.00 0.00 C ATOM 0 H ILE A 35 4.198 2.163 -1.663 1.00 0.00 H new ATOM 0 HA ILE A 35 3.277 4.690 -2.576 1.00 0.00 H new ATOM 0 HB ILE A 35 2.473 2.952 -0.244 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.978 3.172 -2.874 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.352 2.092 -2.752 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.290 4.177 -0.405 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.632 5.278 -0.013 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.985 5.219 -1.670 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.248 0.890 -2.272 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.285 0.929 -0.827 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.111 2.026 -0.950 1.00 0.00 H new ATOM 509 N ARG A 36 4.886 4.629 0.322 1.00 0.00 N ATOM 510 CA ARG A 36 5.559 5.439 1.330 1.00 0.00 C ATOM 511 C ARG A 36 6.514 6.433 0.670 1.00 0.00 C ATOM 512 O ARG A 36 6.493 7.618 0.991 1.00 0.00 O ATOM 513 CB ARG A 36 6.292 4.539 2.334 1.00 0.00 C ATOM 514 CG ARG A 36 6.752 5.265 3.609 1.00 0.00 C ATOM 515 CD ARG A 36 5.597 5.714 4.514 1.00 0.00 C ATOM 516 NE ARG A 36 4.730 4.591 4.894 1.00 0.00 N ATOM 517 CZ ARG A 36 3.545 4.714 5.515 1.00 0.00 C ATOM 518 NH1 ARG A 36 3.071 5.919 5.862 1.00 0.00 N ATOM 519 NH2 ARG A 36 2.826 3.616 5.786 1.00 0.00 N ATOM 0 H ARG A 36 5.029 3.627 0.450 1.00 0.00 H new ATOM 0 HA ARG A 36 4.811 6.013 1.877 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.635 3.716 2.615 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.162 4.100 1.845 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.410 4.605 4.175 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.341 6.138 3.327 1.00 0.00 H new ATOM 0 HD2 ARG A 36 6.000 6.181 5.412 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.006 6.471 3.999 1.00 0.00 H new ATOM 0 HE ARG A 36 5.051 3.649 4.670 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.612 6.759 5.655 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.170 5.996 6.333 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.180 2.697 5.521 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.925 3.700 6.257 1.00 0.00 H new ATOM 533 N ASP A 37 7.341 5.943 -0.261 1.00 0.00 N ATOM 534 CA ASP A 37 8.263 6.764 -1.028 1.00 0.00 C ATOM 535 C ASP A 37 7.498 7.762 -1.902 1.00 0.00 C ATOM 536 O ASP A 37 7.708 8.968 -1.786 1.00 0.00 O ATOM 537 CB ASP A 37 9.169 5.856 -1.870 1.00 0.00 C ATOM 538 CG ASP A 37 10.139 6.668 -2.723 1.00 0.00 C ATOM 539 OD1 ASP A 37 11.161 7.112 -2.156 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.841 6.832 -3.926 1.00 0.00 O ATOM 0 H ASP A 37 7.383 4.952 -0.500 1.00 0.00 H new ATOM 0 HA ASP A 37 8.887 7.344 -0.348 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.730 5.191 -1.214 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.556 5.226 -2.515 1.00 0.00 H new ATOM 545 N ASP A 38 6.617 7.249 -2.770 1.00 0.00 N ATOM 546 CA ASP A 38 5.851 8.012 -3.750 1.00 0.00 C ATOM 547 C ASP A 38 5.145 9.213 -3.116 1.00 0.00 C ATOM 548 O ASP A 38 5.338 10.345 -3.553 1.00 0.00 O ATOM 549 CB ASP A 38 4.843 7.074 -4.427 1.00 0.00 C ATOM 550 CG ASP A 38 3.924 7.813 -5.397 1.00 0.00 C ATOM 551 OD1 ASP A 38 4.455 8.337 -6.399 1.00 0.00 O ATOM 552 OD2 ASP A 38 2.705 7.839 -5.118 1.00 0.00 O ATOM 0 H ASP A 38 6.414 6.250 -2.806 1.00 0.00 H new ATOM 0 HA ASP A 38 6.537 8.416 -4.495 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.381 6.293 -4.964 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.241 6.580 -3.664 1.00 0.00 H new ATOM 557 N CYS A 39 4.328 8.952 -2.091 1.00 0.00 N ATOM 558 CA CYS A 39 3.536 9.953 -1.386 1.00 0.00 C ATOM 559 C CYS A 39 4.257 10.540 -0.167 1.00 0.00 C ATOM 560 O CYS A 39 3.640 11.248 0.627 1.00 0.00 O ATOM 561 CB CYS A 39 2.175 9.345 -1.016 1.00 0.00 C ATOM 562 SG CYS A 39 0.732 10.213 -1.673 1.00 0.00 S ATOM 0 H CYS A 39 4.199 8.010 -1.722 1.00 0.00 H new ATOM 0 HA CYS A 39 3.382 10.800 -2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.149 8.314 -1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.094 9.312 0.071 1.00 0.00 H new