USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 325 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 5 ASN : amide:sc= 0.493 K(o=1.1,f=-7.1!) USER MOD Set 1.2: A 45 LYS NZ :NH3+ 166:sc= 0.568 (180deg=-0.0061) USER MOD Single : A 2 THR OG1 : rot -26:sc= 0.371 USER MOD Single : A 9 THR OG1 : rot -34:sc= 0.248 USER MOD Single : A 10 TYR OH : rot -149:sc= 0.415 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -56:sc= 0.0274 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HE2:sc= -3.24 K(o=-3.2,f=-4.8!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 1.1 K(o=1.1,f=-0.0039) USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= -0.0233 (180deg=-0.17) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= -0.198 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.975! C(o=-0.97!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 9.060 10.079 2.444 1.00 0.00 N ATOM 26 CA THR A 2 8.229 9.028 1.964 1.00 0.00 C ATOM 27 C THR A 2 7.195 9.554 0.981 1.00 0.00 C ATOM 28 O THR A 2 6.719 10.693 1.106 1.00 0.00 O ATOM 29 CB THR A 2 7.539 8.343 3.137 1.00 0.00 C ATOM 30 OG1 THR A 2 7.058 9.338 4.060 1.00 0.00 O ATOM 31 CG2 THR A 2 8.493 7.420 3.838 1.00 0.00 C ATOM 0 HA THR A 2 8.854 8.305 1.439 1.00 0.00 H new ATOM 0 HB THR A 2 6.700 7.758 2.761 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.599 10.151 3.976 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.985 6.938 4.674 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.844 6.660 3.140 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.344 7.991 4.211 1.00 0.00 H new ATOM 39 N CYS A 3 6.879 8.755 0.007 1.00 0.00 N ATOM 40 CA CYS A 3 5.891 9.094 -0.978 1.00 0.00 C ATOM 41 C CYS A 3 4.757 8.099 -0.881 1.00 0.00 C ATOM 42 O CYS A 3 4.974 6.883 -1.030 1.00 0.00 O ATOM 43 CB CYS A 3 6.499 9.047 -2.380 1.00 0.00 C ATOM 44 SG CYS A 3 7.982 10.083 -2.598 1.00 0.00 S ATOM 0 H CYS A 3 7.304 7.838 -0.130 1.00 0.00 H new ATOM 0 HA CYS A 3 5.524 10.104 -0.796 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.755 8.014 -2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.743 9.361 -3.100 1.00 0.00 H new ATOM 49 N GLU A 4 3.582 8.583 -0.581 1.00 0.00 N ATOM 50 CA GLU A 4 2.422 7.742 -0.469 1.00 0.00 C ATOM 51 C GLU A 4 1.590 7.898 -1.736 1.00 0.00 C ATOM 52 O GLU A 4 1.008 8.953 -1.987 1.00 0.00 O ATOM 53 CB GLU A 4 1.626 8.125 0.780 1.00 0.00 C ATOM 54 CG GLU A 4 0.493 7.184 1.118 1.00 0.00 C ATOM 55 CD GLU A 4 -0.238 7.596 2.366 1.00 0.00 C ATOM 56 OE1 GLU A 4 -1.355 8.128 2.266 1.00 0.00 O ATOM 57 OE2 GLU A 4 0.308 7.410 3.479 1.00 0.00 O ATOM 0 H GLU A 4 3.402 9.572 -0.407 1.00 0.00 H new ATOM 0 HA GLU A 4 2.711 6.696 -0.365 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.308 8.171 1.629 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.220 9.127 0.643 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.208 7.148 0.284 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.887 6.176 1.246 1.00 0.00 H new ATOM 64 N ASN A 5 1.565 6.871 -2.535 1.00 0.00 N ATOM 65 CA ASN A 5 0.893 6.894 -3.823 1.00 0.00 C ATOM 66 C ASN A 5 0.142 5.605 -4.027 1.00 0.00 C ATOM 67 O ASN A 5 0.318 4.669 -3.276 1.00 0.00 O ATOM 68 CB ASN A 5 1.900 7.134 -4.968 1.00 0.00 C ATOM 69 CG ASN A 5 2.964 6.053 -5.095 1.00 0.00 C ATOM 70 OD1 ASN A 5 4.011 6.108 -4.438 1.00 0.00 O ATOM 71 ND2 ASN A 5 2.744 5.102 -5.965 1.00 0.00 N ATOM 0 H ASN A 5 2.012 5.980 -2.318 1.00 0.00 H new ATOM 0 HA ASN A 5 0.182 7.720 -3.834 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.354 7.204 -5.909 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.390 8.095 -4.811 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.446 4.378 -6.117 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.870 5.084 -6.491 1.00 0.00 H new ATOM 78 N LEU A 6 -0.672 5.552 -5.039 1.00 0.00 N ATOM 79 CA LEU A 6 -1.533 4.407 -5.271 1.00 0.00 C ATOM 80 C LEU A 6 -0.801 3.132 -5.638 1.00 0.00 C ATOM 81 O LEU A 6 0.272 3.155 -6.267 1.00 0.00 O ATOM 82 CB LEU A 6 -2.582 4.719 -6.319 1.00 0.00 C ATOM 83 CG LEU A 6 -3.628 5.743 -5.922 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.602 5.955 -7.040 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.368 5.273 -4.710 1.00 0.00 C ATOM 0 H LEU A 6 -0.766 6.295 -5.732 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.010 4.216 -4.310 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.077 5.073 -7.217 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.091 3.792 -6.584 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.123 6.684 -5.702 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.346 6.693 -6.739 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.071 6.314 -7.922 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.098 5.013 -7.274 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.117 6.014 -4.431 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.859 4.325 -4.928 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.668 5.138 -3.886 1.00 0.00 H new ATOM 97 N ALA A 7 -1.380 2.035 -5.207 1.00 0.00 N ATOM 98 CA ALA A 7 -0.908 0.713 -5.530 1.00 0.00 C ATOM 99 C ALA A 7 -1.309 0.375 -6.954 1.00 0.00 C ATOM 100 O ALA A 7 -2.440 0.669 -7.373 1.00 0.00 O ATOM 101 CB ALA A 7 -1.505 -0.294 -4.572 1.00 0.00 C ATOM 0 H ALA A 7 -2.208 2.039 -4.611 1.00 0.00 H new ATOM 0 HA ALA A 7 0.178 0.681 -5.441 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.144 -1.292 -4.822 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.210 -0.046 -3.553 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.592 -0.271 -4.651 1.00 0.00 H new ATOM 107 N ASP A 8 -0.412 -0.225 -7.682 1.00 0.00 N ATOM 108 CA ASP A 8 -0.644 -0.550 -9.076 1.00 0.00 C ATOM 109 C ASP A 8 -1.226 -1.943 -9.264 1.00 0.00 C ATOM 110 O ASP A 8 -2.248 -2.109 -9.942 1.00 0.00 O ATOM 111 CB ASP A 8 0.645 -0.418 -9.891 1.00 0.00 C ATOM 112 CG ASP A 8 0.455 -0.828 -11.338 1.00 0.00 C ATOM 113 OD1 ASP A 8 0.692 -2.001 -11.678 1.00 0.00 O ATOM 114 OD2 ASP A 8 0.062 0.017 -12.161 1.00 0.00 O ATOM 0 H ASP A 8 0.504 -0.507 -7.334 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.379 0.168 -9.438 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.994 0.614 -9.851 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.422 -1.035 -9.440 1.00 0.00 H new ATOM 119 N THR A 9 -0.623 -2.944 -8.659 1.00 0.00 N ATOM 120 CA THR A 9 -1.063 -4.296 -8.913 1.00 0.00 C ATOM 121 C THR A 9 -2.144 -4.749 -7.914 1.00 0.00 C ATOM 122 O THR A 9 -2.713 -5.847 -8.045 1.00 0.00 O ATOM 123 CB THR A 9 0.131 -5.308 -8.996 1.00 0.00 C ATOM 124 OG1 THR A 9 -0.312 -6.578 -9.507 1.00 0.00 O ATOM 125 CG2 THR A 9 0.778 -5.522 -7.643 1.00 0.00 C ATOM 0 H THR A 9 0.154 -2.851 -8.004 1.00 0.00 H new ATOM 0 HA THR A 9 -1.529 -4.291 -9.899 1.00 0.00 H new ATOM 0 HB THR A 9 0.867 -4.875 -9.673 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.226 -6.753 -9.200 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.601 -6.230 -7.741 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.159 -4.572 -7.267 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.040 -5.918 -6.945 1.00 0.00 H new ATOM 133 N TYR A 10 -2.464 -3.897 -6.960 1.00 0.00 N ATOM 134 CA TYR A 10 -3.493 -4.215 -5.982 1.00 0.00 C ATOM 135 C TYR A 10 -4.853 -4.153 -6.645 1.00 0.00 C ATOM 136 O TYR A 10 -5.295 -3.084 -7.075 1.00 0.00 O ATOM 137 CB TYR A 10 -3.439 -3.252 -4.785 1.00 0.00 C ATOM 138 CG TYR A 10 -4.403 -3.594 -3.658 1.00 0.00 C ATOM 139 CD1 TYR A 10 -4.053 -4.505 -2.674 1.00 0.00 C ATOM 140 CD2 TYR A 10 -5.652 -3.002 -3.579 1.00 0.00 C ATOM 141 CE1 TYR A 10 -4.917 -4.819 -1.647 1.00 0.00 C ATOM 142 CE2 TYR A 10 -6.519 -3.311 -2.559 1.00 0.00 C ATOM 143 CZ TYR A 10 -6.150 -4.218 -1.598 1.00 0.00 C ATOM 144 OH TYR A 10 -7.017 -4.521 -0.581 1.00 0.00 O ATOM 0 H TYR A 10 -2.030 -2.982 -6.839 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.316 -5.222 -5.605 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.424 -3.242 -4.388 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.654 -2.243 -5.136 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.083 -4.979 -2.713 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.949 -2.286 -4.331 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.627 -5.531 -0.888 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.490 -2.840 -2.514 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.939 -4.445 -0.904 1.00 0.00 H new ATOM 154 N LYS A 11 -5.487 -5.283 -6.769 1.00 0.00 N ATOM 155 CA LYS A 11 -6.766 -5.351 -7.382 1.00 0.00 C ATOM 156 C LYS A 11 -7.852 -5.404 -6.329 1.00 0.00 C ATOM 157 O LYS A 11 -7.817 -6.251 -5.413 1.00 0.00 O ATOM 158 CB LYS A 11 -6.851 -6.555 -8.305 1.00 0.00 C ATOM 159 CG LYS A 11 -8.172 -6.665 -9.030 1.00 0.00 C ATOM 160 CD LYS A 11 -8.209 -7.841 -9.984 1.00 0.00 C ATOM 161 CE LYS A 11 -7.175 -7.713 -11.084 1.00 0.00 C ATOM 162 NZ LYS A 11 -7.360 -8.743 -12.125 1.00 0.00 N ATOM 0 H LYS A 11 -5.125 -6.180 -6.445 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.913 -4.452 -7.981 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.046 -6.499 -9.038 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.688 -7.462 -7.723 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.976 -6.766 -8.301 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.357 -5.745 -9.584 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.036 -8.763 -9.429 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.202 -7.917 -10.427 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.243 -6.723 -11.535 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.176 -7.801 -10.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.636 -8.626 -12.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.271 -9.687 -11.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.304 -8.642 -12.549 1.00 0.00 H new ATOM 176 N GLY A 12 -8.785 -4.505 -6.454 1.00 0.00 N ATOM 177 CA GLY A 12 -9.889 -4.439 -5.557 1.00 0.00 C ATOM 178 C GLY A 12 -9.713 -3.337 -4.552 1.00 0.00 C ATOM 179 O GLY A 12 -8.722 -2.594 -4.608 1.00 0.00 O ATOM 0 H GLY A 12 -8.796 -3.796 -7.187 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.808 -4.277 -6.120 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.997 -5.392 -5.039 1.00 0.00 H new ATOM 183 N PRO A 13 -10.669 -3.152 -3.653 1.00 0.00 N ATOM 184 CA PRO A 13 -10.563 -2.180 -2.596 1.00 0.00 C ATOM 185 C PRO A 13 -9.919 -2.780 -1.348 1.00 0.00 C ATOM 186 O PRO A 13 -9.671 -4.009 -1.270 1.00 0.00 O ATOM 187 CB PRO A 13 -12.023 -1.794 -2.308 1.00 0.00 C ATOM 188 CG PRO A 13 -12.869 -2.728 -3.129 1.00 0.00 C ATOM 189 CD PRO A 13 -11.963 -3.823 -3.616 1.00 0.00 C ATOM 0 HA PRO A 13 -9.938 -1.332 -2.877 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -12.250 -1.893 -1.247 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.213 -0.755 -2.579 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.683 -3.138 -2.531 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -13.323 -2.201 -3.968 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.959 -4.679 -2.942 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.260 -4.192 -4.598 1.00 0.00 H new ATOM 197 N CYS A 14 -9.634 -1.938 -0.404 1.00 0.00 N ATOM 198 CA CYS A 14 -9.060 -2.334 0.850 1.00 0.00 C ATOM 199 C CYS A 14 -10.137 -2.695 1.839 1.00 0.00 C ATOM 200 O CYS A 14 -11.017 -1.884 2.146 1.00 0.00 O ATOM 201 CB CYS A 14 -8.187 -1.220 1.433 1.00 0.00 C ATOM 202 SG CYS A 14 -7.623 -1.543 3.145 1.00 0.00 S ATOM 0 H CYS A 14 -9.796 -0.934 -0.483 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.437 -3.208 0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.315 -1.082 0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.747 -0.285 1.415 1.00 0.00 H new ATOM 207 N PHE A 15 -10.093 -3.915 2.293 1.00 0.00 N ATOM 208 CA PHE A 15 -10.972 -4.371 3.326 1.00 0.00 C ATOM 209 C PHE A 15 -10.159 -4.557 4.600 1.00 0.00 C ATOM 210 O PHE A 15 -10.564 -4.139 5.688 1.00 0.00 O ATOM 211 CB PHE A 15 -11.666 -5.676 2.918 1.00 0.00 C ATOM 212 CG PHE A 15 -12.502 -5.553 1.673 1.00 0.00 C ATOM 213 CD1 PHE A 15 -12.067 -6.082 0.469 1.00 0.00 C ATOM 214 CD2 PHE A 15 -13.721 -4.897 1.709 1.00 0.00 C ATOM 215 CE1 PHE A 15 -12.835 -5.960 -0.671 1.00 0.00 C ATOM 216 CE2 PHE A 15 -14.489 -4.773 0.573 1.00 0.00 C ATOM 217 CZ PHE A 15 -14.048 -5.305 -0.619 1.00 0.00 C ATOM 0 H PHE A 15 -9.442 -4.623 1.954 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.756 -3.633 3.497 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.910 -6.446 2.763 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.300 -6.012 3.739 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -11.118 -6.595 0.422 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -14.074 -4.477 2.640 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -12.486 -6.377 -1.604 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.438 -4.258 0.616 1.00 0.00 H new ATOM 0 HZ PHE A 15 -14.650 -5.209 -1.510 1.00 0.00 H new ATOM 227 N THR A 16 -9.000 -5.145 4.456 1.00 0.00 N ATOM 228 CA THR A 16 -8.108 -5.351 5.556 1.00 0.00 C ATOM 229 C THR A 16 -6.857 -4.501 5.318 1.00 0.00 C ATOM 230 O THR A 16 -6.065 -4.791 4.411 1.00 0.00 O ATOM 231 CB THR A 16 -7.703 -6.828 5.643 1.00 0.00 C ATOM 232 OG1 THR A 16 -8.876 -7.662 5.535 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.007 -7.123 6.965 1.00 0.00 C ATOM 0 H THR A 16 -8.650 -5.495 3.564 1.00 0.00 H new ATOM 0 HA THR A 16 -8.599 -5.068 6.487 1.00 0.00 H new ATOM 0 HB THR A 16 -7.015 -7.040 4.825 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.613 -8.605 5.589 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.730 -8.176 7.003 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.111 -6.508 7.049 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.682 -6.896 7.790 1.00 0.00 H new ATOM 241 N THR A 17 -6.678 -3.474 6.121 1.00 0.00 N ATOM 242 CA THR A 17 -5.572 -2.536 5.961 1.00 0.00 C ATOM 243 C THR A 17 -4.193 -3.237 6.045 1.00 0.00 C ATOM 244 O THR A 17 -3.278 -2.919 5.284 1.00 0.00 O ATOM 245 CB THR A 17 -5.688 -1.401 7.001 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.984 -0.779 6.858 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.600 -0.347 6.805 1.00 0.00 C ATOM 0 H THR A 17 -7.293 -3.260 6.906 1.00 0.00 H new ATOM 0 HA THR A 17 -5.640 -2.106 4.962 1.00 0.00 H new ATOM 0 HB THR A 17 -5.567 -1.827 7.997 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.101 -0.476 5.934 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.713 0.436 7.555 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.620 -0.812 6.911 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.690 0.088 5.810 1.00 0.00 H new ATOM 255 N GLY A 18 -4.093 -4.236 6.902 1.00 0.00 N ATOM 256 CA GLY A 18 -2.864 -4.966 7.072 1.00 0.00 C ATOM 257 C GLY A 18 -2.531 -5.800 5.859 1.00 0.00 C ATOM 258 O GLY A 18 -1.360 -6.030 5.560 1.00 0.00 O ATOM 0 H GLY A 18 -4.859 -4.558 7.493 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.051 -4.267 7.266 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.944 -5.612 7.946 1.00 0.00 H new ATOM 262 N SER A 19 -3.560 -6.223 5.136 1.00 0.00 N ATOM 263 CA SER A 19 -3.372 -6.997 3.931 1.00 0.00 C ATOM 264 C SER A 19 -2.875 -6.062 2.835 1.00 0.00 C ATOM 265 O SER A 19 -2.015 -6.428 2.030 1.00 0.00 O ATOM 266 CB SER A 19 -4.690 -7.681 3.518 1.00 0.00 C ATOM 267 OG SER A 19 -4.514 -8.529 2.396 1.00 0.00 O ATOM 0 H SER A 19 -4.535 -6.038 5.371 1.00 0.00 H new ATOM 0 HA SER A 19 -2.637 -7.784 4.101 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.076 -8.262 4.356 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.437 -6.921 3.286 1.00 0.00 H new ATOM 0 HG SER A 19 -5.370 -8.946 2.164 1.00 0.00 H new ATOM 273 N CYS A 20 -3.392 -4.846 2.849 1.00 0.00 N ATOM 274 CA CYS A 20 -2.992 -3.805 1.922 1.00 0.00 C ATOM 275 C CYS A 20 -1.524 -3.426 2.158 1.00 0.00 C ATOM 276 O CYS A 20 -0.722 -3.390 1.221 1.00 0.00 O ATOM 277 CB CYS A 20 -3.910 -2.594 2.095 1.00 0.00 C ATOM 278 SG CYS A 20 -3.463 -1.144 1.114 1.00 0.00 S ATOM 0 H CYS A 20 -4.109 -4.552 3.512 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.083 -4.168 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.927 -2.889 1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.919 -2.312 3.148 1.00 0.00 H new ATOM 283 N ASP A 21 -1.166 -3.216 3.426 1.00 0.00 N ATOM 284 CA ASP A 21 0.211 -2.884 3.808 1.00 0.00 C ATOM 285 C ASP A 21 1.160 -4.005 3.393 1.00 0.00 C ATOM 286 O ASP A 21 2.237 -3.756 2.836 1.00 0.00 O ATOM 287 CB ASP A 21 0.307 -2.615 5.322 1.00 0.00 C ATOM 288 CG ASP A 21 1.741 -2.402 5.803 1.00 0.00 C ATOM 289 OD1 ASP A 21 2.242 -1.249 5.790 1.00 0.00 O ATOM 290 OD2 ASP A 21 2.380 -3.374 6.231 1.00 0.00 O ATOM 0 H ASP A 21 -1.814 -3.270 4.212 1.00 0.00 H new ATOM 0 HA ASP A 21 0.506 -1.973 3.286 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.287 -1.734 5.567 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.130 -3.454 5.863 1.00 0.00 H new ATOM 295 N ASP A 22 0.721 -5.237 3.617 1.00 0.00 N ATOM 296 CA ASP A 22 1.467 -6.438 3.220 1.00 0.00 C ATOM 297 C ASP A 22 1.662 -6.472 1.710 1.00 0.00 C ATOM 298 O ASP A 22 2.759 -6.761 1.212 1.00 0.00 O ATOM 299 CB ASP A 22 0.705 -7.688 3.646 1.00 0.00 C ATOM 300 CG ASP A 22 1.387 -8.978 3.239 1.00 0.00 C ATOM 301 OD1 ASP A 22 2.364 -9.391 3.904 1.00 0.00 O ATOM 302 OD2 ASP A 22 0.934 -9.620 2.262 1.00 0.00 O ATOM 0 H ASP A 22 -0.165 -5.439 4.080 1.00 0.00 H new ATOM 0 HA ASP A 22 2.441 -6.411 3.709 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.581 -7.677 4.729 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.294 -7.661 3.211 1.00 0.00 H new ATOM 307 N HIS A 23 0.602 -6.147 0.991 1.00 0.00 N ATOM 308 CA HIS A 23 0.609 -6.144 -0.457 1.00 0.00 C ATOM 309 C HIS A 23 1.593 -5.103 -0.968 1.00 0.00 C ATOM 310 O HIS A 23 2.389 -5.381 -1.864 1.00 0.00 O ATOM 311 CB HIS A 23 -0.808 -5.874 -1.000 1.00 0.00 C ATOM 312 CG HIS A 23 -0.934 -5.960 -2.493 1.00 0.00 C ATOM 313 ND1 HIS A 23 -1.497 -7.027 -3.157 1.00 0.00 N ATOM 314 CD2 HIS A 23 -0.573 -5.077 -3.452 1.00 0.00 C ATOM 315 CE1 HIS A 23 -1.459 -6.764 -4.465 1.00 0.00 C ATOM 316 NE2 HIS A 23 -0.906 -5.593 -4.692 1.00 0.00 N ATOM 0 H HIS A 23 -0.292 -5.876 1.400 1.00 0.00 H new ATOM 0 HA HIS A 23 0.926 -7.124 -0.813 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.497 -6.588 -0.549 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.122 -4.881 -0.679 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.876 -7.870 -2.725 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.100 -4.122 -3.278 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.832 -7.424 -5.234 1.00 0.00 H new ATOM 324 N CYS A 24 1.556 -3.927 -0.381 1.00 0.00 N ATOM 325 CA CYS A 24 2.453 -2.853 -0.755 1.00 0.00 C ATOM 326 C CYS A 24 3.927 -3.244 -0.592 1.00 0.00 C ATOM 327 O CYS A 24 4.762 -2.850 -1.385 1.00 0.00 O ATOM 328 CB CYS A 24 2.149 -1.575 0.026 1.00 0.00 C ATOM 329 SG CYS A 24 0.504 -0.852 -0.299 1.00 0.00 S ATOM 0 H CYS A 24 0.905 -3.687 0.367 1.00 0.00 H new ATOM 0 HA CYS A 24 2.280 -2.659 -1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.232 -1.789 1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.910 -0.832 -0.211 1.00 0.00 H new ATOM 334 N LYS A 25 4.237 -4.045 0.407 1.00 0.00 N ATOM 335 CA LYS A 25 5.620 -4.450 0.639 1.00 0.00 C ATOM 336 C LYS A 25 6.054 -5.583 -0.289 1.00 0.00 C ATOM 337 O LYS A 25 7.179 -5.598 -0.788 1.00 0.00 O ATOM 338 CB LYS A 25 5.824 -4.873 2.086 1.00 0.00 C ATOM 339 CG LYS A 25 5.516 -3.785 3.080 1.00 0.00 C ATOM 340 CD LYS A 25 5.762 -4.251 4.492 1.00 0.00 C ATOM 341 CE LYS A 25 5.369 -3.181 5.481 1.00 0.00 C ATOM 342 NZ LYS A 25 5.560 -3.610 6.875 1.00 0.00 N ATOM 0 H LYS A 25 3.562 -4.428 1.069 1.00 0.00 H new ATOM 0 HA LYS A 25 6.240 -3.580 0.423 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.192 -5.736 2.296 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.857 -5.194 2.220 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.133 -2.911 2.870 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.477 -3.474 2.973 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.192 -5.160 4.685 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.815 -4.502 4.619 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.959 -2.284 5.295 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.324 -2.913 5.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.277 -2.842 7.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.977 -4.451 7.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.562 -3.841 7.033 1.00 0.00 H new ATOM 356 N ASN A 26 5.172 -6.519 -0.526 1.00 0.00 N ATOM 357 CA ASN A 26 5.527 -7.694 -1.323 1.00 0.00 C ATOM 358 C ASN A 26 5.271 -7.509 -2.795 1.00 0.00 C ATOM 359 O ASN A 26 6.153 -7.726 -3.612 1.00 0.00 O ATOM 360 CB ASN A 26 4.814 -8.959 -0.840 1.00 0.00 C ATOM 361 CG ASN A 26 5.209 -9.373 0.556 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.185 -10.104 0.750 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.461 -8.938 1.535 1.00 0.00 N ATOM 0 H ASN A 26 4.210 -6.504 -0.189 1.00 0.00 H new ATOM 0 HA ASN A 26 6.601 -7.815 -1.179 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.737 -8.795 -0.871 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.032 -9.775 -1.529 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.676 -9.201 2.497 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.662 -8.335 1.337 1.00 0.00 H new ATOM 370 N LYS A 27 4.078 -7.088 -3.132 1.00 0.00 N ATOM 371 CA LYS A 27 3.660 -7.003 -4.522 1.00 0.00 C ATOM 372 C LYS A 27 4.098 -5.691 -5.153 1.00 0.00 C ATOM 373 O LYS A 27 4.611 -5.675 -6.274 1.00 0.00 O ATOM 374 CB LYS A 27 2.148 -7.173 -4.632 1.00 0.00 C ATOM 375 CG LYS A 27 1.601 -8.481 -4.055 1.00 0.00 C ATOM 376 CD LYS A 27 2.136 -9.694 -4.790 1.00 0.00 C ATOM 377 CE LYS A 27 1.532 -10.989 -4.264 1.00 0.00 C ATOM 378 NZ LYS A 27 0.063 -11.057 -4.459 1.00 0.00 N ATOM 0 H LYS A 27 3.368 -6.795 -2.461 1.00 0.00 H new ATOM 0 HA LYS A 27 4.145 -7.812 -5.069 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.666 -6.339 -4.123 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.866 -7.111 -5.683 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.866 -8.551 -3.000 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.512 -8.474 -4.111 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.919 -9.598 -5.854 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.221 -9.731 -4.688 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.001 -11.834 -4.768 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.758 -11.085 -3.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.265 -12.030 -4.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.406 -10.413 -3.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.171 -10.776 -5.432 1.00 0.00 H new ATOM 392 N GLU A 28 3.900 -4.602 -4.437 1.00 0.00 N ATOM 393 CA GLU A 28 4.320 -3.295 -4.919 1.00 0.00 C ATOM 394 C GLU A 28 5.813 -3.096 -4.675 1.00 0.00 C ATOM 395 O GLU A 28 6.448 -2.272 -5.331 1.00 0.00 O ATOM 396 CB GLU A 28 3.522 -2.187 -4.245 1.00 0.00 C ATOM 397 CG GLU A 28 2.046 -2.166 -4.605 1.00 0.00 C ATOM 398 CD GLU A 28 1.812 -1.731 -6.031 1.00 0.00 C ATOM 399 OE1 GLU A 28 1.481 -2.558 -6.889 1.00 0.00 O ATOM 400 OE2 GLU A 28 1.957 -0.536 -6.322 1.00 0.00 O ATOM 0 H GLU A 28 3.452 -4.593 -3.521 1.00 0.00 H new ATOM 0 HA GLU A 28 4.130 -3.249 -5.991 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.618 -2.293 -3.164 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.962 -1.226 -4.511 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.624 -3.160 -4.456 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.519 -1.491 -3.930 1.00 0.00 H new ATOM 407 N HIS A 29 6.355 -3.881 -3.728 1.00 0.00 N ATOM 408 CA HIS A 29 7.788 -3.864 -3.354 1.00 0.00 C ATOM 409 C HIS A 29 8.187 -2.554 -2.689 1.00 0.00 C ATOM 410 O HIS A 29 9.338 -2.136 -2.773 1.00 0.00 O ATOM 411 CB HIS A 29 8.706 -4.123 -4.567 1.00 0.00 C ATOM 412 CG HIS A 29 8.615 -5.489 -5.166 1.00 0.00 C ATOM 413 ND1 HIS A 29 9.458 -6.525 -4.834 1.00 0.00 N ATOM 414 CD2 HIS A 29 7.790 -5.969 -6.123 1.00 0.00 C ATOM 415 CE1 HIS A 29 9.135 -7.578 -5.584 1.00 0.00 C ATOM 416 NE2 HIS A 29 8.125 -7.294 -6.388 1.00 0.00 N ATOM 0 H HIS A 29 5.808 -4.554 -3.192 1.00 0.00 H new ATOM 0 HA HIS A 29 7.920 -4.675 -2.638 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.472 -3.391 -5.340 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.738 -3.947 -4.263 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.998 -5.414 -6.605 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.632 -8.536 -5.541 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.682 -7.917 -7.063 1.00 0.00 H new ATOM 424 N LEU A 30 7.272 -1.940 -1.995 1.00 0.00 N ATOM 425 CA LEU A 30 7.539 -0.662 -1.384 1.00 0.00 C ATOM 426 C LEU A 30 7.697 -0.797 0.133 1.00 0.00 C ATOM 427 O LEU A 30 7.579 -1.897 0.686 1.00 0.00 O ATOM 428 CB LEU A 30 6.421 0.324 -1.733 1.00 0.00 C ATOM 429 CG LEU A 30 6.124 0.499 -3.233 1.00 0.00 C ATOM 430 CD1 LEU A 30 5.042 1.529 -3.453 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.382 0.849 -4.031 1.00 0.00 C ATOM 0 H LEU A 30 6.332 -2.301 -1.836 1.00 0.00 H new ATOM 0 HA LEU A 30 8.481 -0.279 -1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.507 -0.002 -1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.679 1.298 -1.317 1.00 0.00 H new ATOM 0 HG LEU A 30 5.765 -0.461 -3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.851 1.634 -4.521 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.129 1.210 -2.951 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.364 2.488 -3.046 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.125 0.963 -5.084 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.802 1.783 -3.657 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.116 0.051 -3.921 1.00 0.00 H new ATOM 443 N ARG A 31 7.979 0.324 0.782 1.00 0.00 N ATOM 444 CA ARG A 31 8.171 0.409 2.231 1.00 0.00 C ATOM 445 C ARG A 31 6.949 -0.090 3.017 1.00 0.00 C ATOM 446 O ARG A 31 7.063 -0.984 3.847 1.00 0.00 O ATOM 447 CB ARG A 31 8.492 1.865 2.617 1.00 0.00 C ATOM 448 CG ARG A 31 8.499 2.161 4.110 1.00 0.00 C ATOM 449 CD ARG A 31 8.701 3.642 4.350 1.00 0.00 C ATOM 450 NE ARG A 31 8.569 4.016 5.762 1.00 0.00 N ATOM 451 CZ ARG A 31 9.278 4.978 6.374 1.00 0.00 C ATOM 452 NH1 ARG A 31 10.299 5.567 5.751 1.00 0.00 N ATOM 453 NH2 ARG A 31 8.964 5.346 7.606 1.00 0.00 N ATOM 0 H ARG A 31 8.084 1.222 0.309 1.00 0.00 H new ATOM 0 HA ARG A 31 9.004 -0.243 2.495 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.469 2.124 2.208 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.763 2.519 2.138 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.558 1.838 4.556 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.293 1.595 4.596 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.690 3.931 3.994 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.974 4.202 3.762 1.00 0.00 H new ATOM 0 HE ARG A 31 7.886 3.506 6.322 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.547 5.288 4.802 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.832 6.297 6.224 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.185 4.899 8.089 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.501 6.077 8.073 1.00 0.00 H new ATOM 467 N SER A 32 5.800 0.507 2.782 1.00 0.00 N ATOM 468 CA SER A 32 4.572 0.170 3.504 1.00 0.00 C ATOM 469 C SER A 32 3.368 0.607 2.680 1.00 0.00 C ATOM 470 O SER A 32 3.526 0.949 1.509 1.00 0.00 O ATOM 471 CB SER A 32 4.567 0.871 4.876 1.00 0.00 C ATOM 472 OG SER A 32 5.669 0.431 5.677 1.00 0.00 O ATOM 0 H SER A 32 5.681 1.242 2.085 1.00 0.00 H new ATOM 0 HA SER A 32 4.522 -0.907 3.663 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.621 1.951 4.738 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.630 0.662 5.393 1.00 0.00 H new ATOM 0 HG SER A 32 5.648 0.890 6.543 1.00 0.00 H new ATOM 478 N GLY A 33 2.188 0.578 3.256 1.00 0.00 N ATOM 479 CA GLY A 33 1.019 1.026 2.562 1.00 0.00 C ATOM 480 C GLY A 33 -0.130 1.144 3.493 1.00 0.00 C ATOM 481 O GLY A 33 -0.061 0.649 4.612 1.00 0.00 O ATOM 0 H GLY A 33 2.020 0.247 4.206 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.215 1.991 2.094 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.775 0.327 1.762 1.00 0.00 H new ATOM 485 N ARG A 34 -1.156 1.819 3.081 1.00 0.00 N ATOM 486 CA ARG A 34 -2.312 1.992 3.906 1.00 0.00 C ATOM 487 C ARG A 34 -3.540 2.221 3.047 1.00 0.00 C ATOM 488 O ARG A 34 -3.448 2.341 1.820 1.00 0.00 O ATOM 489 CB ARG A 34 -2.130 3.164 4.865 1.00 0.00 C ATOM 490 CG ARG A 34 -1.951 4.500 4.181 1.00 0.00 C ATOM 491 CD ARG A 34 -2.108 5.632 5.169 1.00 0.00 C ATOM 492 NE ARG A 34 -3.433 5.606 5.828 1.00 0.00 N ATOM 493 CZ ARG A 34 -3.906 6.545 6.649 1.00 0.00 C ATOM 494 NH1 ARG A 34 -3.164 7.593 6.963 1.00 0.00 N ATOM 495 NH2 ARG A 34 -5.115 6.419 7.159 1.00 0.00 N ATOM 0 H ARG A 34 -1.217 2.265 2.166 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.446 1.083 4.492 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.997 3.218 5.524 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.262 2.972 5.496 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.965 4.548 3.719 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.683 4.605 3.381 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.325 5.566 5.924 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.976 6.584 4.655 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.034 4.804 5.639 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.225 7.687 6.577 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -3.531 8.308 7.591 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.685 5.606 6.925 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -5.481 7.135 7.787 1.00 0.00 H new ATOM 509 N CYS A 35 -4.664 2.335 3.688 1.00 0.00 N ATOM 510 CA CYS A 35 -5.908 2.501 3.004 1.00 0.00 C ATOM 511 C CYS A 35 -6.452 3.872 3.321 1.00 0.00 C ATOM 512 O CYS A 35 -6.318 4.356 4.442 1.00 0.00 O ATOM 513 CB CYS A 35 -6.867 1.405 3.460 1.00 0.00 C ATOM 514 SG CYS A 35 -6.098 -0.252 3.422 1.00 0.00 S ATOM 0 H CYS A 35 -4.743 2.315 4.705 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.778 2.420 1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.207 1.622 4.473 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.749 1.408 2.820 1.00 0.00 H new ATOM 519 N ARG A 36 -6.983 4.529 2.336 1.00 0.00 N ATOM 520 CA ARG A 36 -7.536 5.845 2.530 1.00 0.00 C ATOM 521 C ARG A 36 -9.046 5.839 2.409 1.00 0.00 C ATOM 522 O ARG A 36 -9.642 4.788 2.198 1.00 0.00 O ATOM 523 CB ARG A 36 -6.895 6.867 1.605 1.00 0.00 C ATOM 524 CG ARG A 36 -5.445 7.215 1.952 1.00 0.00 C ATOM 525 CD ARG A 36 -5.321 7.790 3.364 1.00 0.00 C ATOM 526 NE ARG A 36 -6.213 8.948 3.575 1.00 0.00 N ATOM 527 CZ ARG A 36 -6.130 9.835 4.577 1.00 0.00 C ATOM 528 NH1 ARG A 36 -5.066 9.861 5.375 1.00 0.00 N ATOM 529 NH2 ARG A 36 -7.097 10.720 4.738 1.00 0.00 N ATOM 0 H ARG A 36 -7.048 4.177 1.381 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.299 6.149 3.550 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.930 6.487 0.584 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.490 7.780 1.625 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.827 6.321 1.868 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.062 7.937 1.231 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.557 7.014 4.092 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.289 8.091 3.542 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.961 9.086 2.896 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.302 9.201 5.228 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.014 10.540 6.134 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.896 10.724 4.104 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.045 11.400 5.497 1.00 0.00 H new ATOM 543 N ASP A 37 -9.641 7.018 2.548 1.00 0.00 N ATOM 544 CA ASP A 37 -11.107 7.256 2.567 1.00 0.00 C ATOM 545 C ASP A 37 -11.830 6.641 1.354 1.00 0.00 C ATOM 546 O ASP A 37 -12.994 6.247 1.447 1.00 0.00 O ATOM 547 CB ASP A 37 -11.382 8.774 2.594 1.00 0.00 C ATOM 548 CG ASP A 37 -10.655 9.511 3.708 1.00 0.00 C ATOM 549 OD1 ASP A 37 -9.410 9.694 3.604 1.00 0.00 O ATOM 550 OD2 ASP A 37 -11.299 9.947 4.696 1.00 0.00 O ATOM 0 H ASP A 37 -9.106 7.880 2.656 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.495 6.771 3.462 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -11.089 9.204 1.636 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -12.454 8.937 2.703 1.00 0.00 H new ATOM 555 N ASP A 38 -11.134 6.559 0.221 1.00 0.00 N ATOM 556 CA ASP A 38 -11.714 5.973 -1.018 1.00 0.00 C ATOM 557 C ASP A 38 -11.695 4.457 -0.981 1.00 0.00 C ATOM 558 O ASP A 38 -12.175 3.812 -1.902 1.00 0.00 O ATOM 559 CB ASP A 38 -10.936 6.392 -2.278 1.00 0.00 C ATOM 560 CG ASP A 38 -10.919 7.861 -2.549 1.00 0.00 C ATOM 561 OD1 ASP A 38 -11.986 8.459 -2.752 1.00 0.00 O ATOM 562 OD2 ASP A 38 -9.823 8.438 -2.624 1.00 0.00 O ATOM 0 H ASP A 38 -10.173 6.885 0.121 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.736 6.349 -1.061 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.908 6.043 -2.185 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -11.368 5.884 -3.140 1.00 0.00 H new ATOM 567 N PHE A 39 -11.091 3.901 0.066 1.00 0.00 N ATOM 568 CA PHE A 39 -10.875 2.449 0.240 1.00 0.00 C ATOM 569 C PHE A 39 -9.826 1.921 -0.719 1.00 0.00 C ATOM 570 O PHE A 39 -9.628 0.723 -0.834 1.00 0.00 O ATOM 571 CB PHE A 39 -12.170 1.615 0.157 1.00 0.00 C ATOM 572 CG PHE A 39 -13.112 1.830 1.300 1.00 0.00 C ATOM 573 CD1 PHE A 39 -14.160 2.724 1.195 1.00 0.00 C ATOM 574 CD2 PHE A 39 -12.948 1.130 2.484 1.00 0.00 C ATOM 575 CE1 PHE A 39 -15.025 2.917 2.247 1.00 0.00 C ATOM 576 CE2 PHE A 39 -13.813 1.320 3.539 1.00 0.00 C ATOM 577 CZ PHE A 39 -14.853 2.216 3.420 1.00 0.00 C ATOM 0 H PHE A 39 -10.725 4.453 0.842 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.503 2.331 1.258 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.685 1.855 -0.773 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -11.906 0.558 0.112 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -14.302 3.277 0.278 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -12.133 0.428 2.581 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -15.840 3.619 2.153 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -13.676 0.768 4.457 1.00 0.00 H new ATOM 0 HZ PHE A 39 -15.532 2.368 4.246 1.00 0.00 H new ATOM 587 N ARG A 40 -9.133 2.818 -1.372 1.00 0.00 N ATOM 588 CA ARG A 40 -8.092 2.436 -2.291 1.00 0.00 C ATOM 589 C ARG A 40 -6.757 2.408 -1.537 1.00 0.00 C ATOM 590 O ARG A 40 -6.588 3.133 -0.533 1.00 0.00 O ATOM 591 CB ARG A 40 -8.046 3.407 -3.492 1.00 0.00 C ATOM 592 CG ARG A 40 -7.032 3.040 -4.565 1.00 0.00 C ATOM 593 CD ARG A 40 -7.355 1.712 -5.222 1.00 0.00 C ATOM 594 NE ARG A 40 -6.310 1.305 -6.153 1.00 0.00 N ATOM 595 CZ ARG A 40 -6.157 0.064 -6.639 1.00 0.00 C ATOM 596 NH1 ARG A 40 -7.019 -0.902 -6.322 1.00 0.00 N ATOM 597 NH2 ARG A 40 -5.138 -0.210 -7.433 1.00 0.00 N ATOM 0 H ARG A 40 -9.272 3.825 -1.283 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.294 1.442 -2.691 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -9.036 3.450 -3.946 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.820 4.408 -3.125 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.007 3.823 -5.323 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.037 2.993 -4.122 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.478 0.947 -4.456 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.305 1.789 -5.751 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.646 2.017 -6.458 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.805 -0.701 -5.704 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.893 -1.842 -6.698 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.469 0.521 -7.675 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.019 -1.153 -7.804 1.00 0.00 H new ATOM 611 N CYS A 41 -5.847 1.577 -1.991 1.00 0.00 N ATOM 612 CA CYS A 41 -4.558 1.429 -1.360 1.00 0.00 C ATOM 613 C CYS A 41 -3.557 2.455 -1.801 1.00 0.00 C ATOM 614 O CYS A 41 -3.293 2.634 -3.003 1.00 0.00 O ATOM 615 CB CYS A 41 -3.999 0.031 -1.542 1.00 0.00 C ATOM 616 SG CYS A 41 -4.750 -1.179 -0.444 1.00 0.00 S ATOM 0 H CYS A 41 -5.981 0.984 -2.810 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.736 1.598 -0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.150 -0.282 -2.575 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.923 0.051 -1.369 1.00 0.00 H new ATOM 621 N TRP A 42 -3.017 3.111 -0.825 1.00 0.00 N ATOM 622 CA TRP A 42 -1.992 4.086 -0.977 1.00 0.00 C ATOM 623 C TRP A 42 -0.731 3.527 -0.336 1.00 0.00 C ATOM 624 O TRP A 42 -0.623 3.452 0.891 1.00 0.00 O ATOM 625 CB TRP A 42 -2.394 5.386 -0.284 1.00 0.00 C ATOM 626 CG TRP A 42 -2.855 6.509 -1.183 1.00 0.00 C ATOM 627 CD1 TRP A 42 -2.072 7.490 -1.707 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.196 6.793 -1.639 1.00 0.00 C ATOM 629 NE1 TRP A 42 -2.828 8.381 -2.418 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.130 7.975 -2.406 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.438 6.174 -1.477 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.256 8.549 -2.995 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.553 6.745 -2.067 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.454 7.921 -2.812 1.00 0.00 C ATOM 0 H TRP A 42 -3.294 2.973 0.147 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.826 4.302 -2.032 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.193 5.164 0.423 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.543 5.741 0.298 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.002 7.556 -1.579 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.474 9.217 -2.883 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.527 5.265 -0.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.183 9.457 -3.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.517 6.272 -1.949 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.345 8.343 -3.253 1.00 0.00 H new ATOM 645 N CYS A 43 0.179 3.108 -1.146 1.00 0.00 N ATOM 646 CA CYS A 43 1.400 2.518 -0.693 1.00 0.00 C ATOM 647 C CYS A 43 2.438 3.602 -0.468 1.00 0.00 C ATOM 648 O CYS A 43 2.457 4.610 -1.161 1.00 0.00 O ATOM 649 CB CYS A 43 1.902 1.494 -1.704 1.00 0.00 C ATOM 650 SG CYS A 43 0.722 0.148 -2.058 1.00 0.00 S ATOM 0 H CYS A 43 0.098 3.165 -2.161 1.00 0.00 H new ATOM 0 HA CYS A 43 1.219 2.002 0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.140 2.007 -2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.830 1.059 -1.333 1.00 0.00 H new ATOM 655 N THR A 44 3.272 3.406 0.491 1.00 0.00 N ATOM 656 CA THR A 44 4.259 4.364 0.853 1.00 0.00 C ATOM 657 C THR A 44 5.641 3.815 0.536 1.00 0.00 C ATOM 658 O THR A 44 5.990 2.719 0.973 1.00 0.00 O ATOM 659 CB THR A 44 4.149 4.641 2.351 1.00 0.00 C ATOM 660 OG1 THR A 44 2.775 4.913 2.655 1.00 0.00 O ATOM 661 CG2 THR A 44 5.003 5.834 2.750 1.00 0.00 C ATOM 0 H THR A 44 3.289 2.558 1.058 1.00 0.00 H new ATOM 0 HA THR A 44 4.104 5.286 0.293 1.00 0.00 H new ATOM 0 HB THR A 44 4.505 3.773 2.905 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.681 5.092 3.614 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.906 6.009 3.821 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.046 5.632 2.508 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.670 6.718 2.206 1.00 0.00 H new ATOM 669 N LYS A 45 6.394 4.540 -0.240 1.00 0.00 N ATOM 670 CA LYS A 45 7.741 4.145 -0.559 1.00 0.00 C ATOM 671 C LYS A 45 8.704 5.223 -0.137 1.00 0.00 C ATOM 672 O LYS A 45 8.298 6.371 0.079 1.00 0.00 O ATOM 673 CB LYS A 45 7.916 3.855 -2.055 1.00 0.00 C ATOM 674 CG LYS A 45 7.646 5.031 -2.990 1.00 0.00 C ATOM 675 CD LYS A 45 8.105 4.703 -4.405 1.00 0.00 C ATOM 676 CE LYS A 45 7.855 5.848 -5.372 1.00 0.00 C ATOM 677 NZ LYS A 45 6.422 6.049 -5.658 1.00 0.00 N ATOM 0 H LYS A 45 6.097 5.417 -0.669 1.00 0.00 H new ATOM 0 HA LYS A 45 7.950 3.224 -0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.935 3.507 -2.223 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.251 3.036 -2.328 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.581 5.265 -2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.167 5.918 -2.629 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.169 4.466 -4.394 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.583 3.813 -4.757 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.271 6.766 -4.957 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.384 5.652 -6.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.286 6.970 -6.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.084 5.292 -6.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.884 6.027 -4.768 1.00 0.00 H new ATOM 691 N ASN A 46 9.948 4.858 0.004 1.00 0.00 N ATOM 692 CA ASN A 46 10.991 5.811 0.314 1.00 0.00 C ATOM 693 C ASN A 46 11.455 6.450 -0.961 1.00 0.00 C ATOM 694 O ASN A 46 11.692 5.763 -1.959 1.00 0.00 O ATOM 695 CB ASN A 46 12.190 5.145 1.013 1.00 0.00 C ATOM 696 CG ASN A 46 11.888 4.668 2.418 1.00 0.00 C ATOM 697 OD1 ASN A 46 11.069 5.243 3.126 1.00 0.00 O ATOM 698 ND2 ASN A 46 12.535 3.615 2.829 1.00 0.00 N ATOM 0 H ASN A 46 10.272 3.896 -0.091 1.00 0.00 H new ATOM 0 HA ASN A 46 10.580 6.555 0.997 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.523 4.297 0.415 1.00 0.00 H new ATOM 0 HB3 ASN A 46 13.017 5.854 1.049 1.00 0.00 H new ATOM 0 HD21 ASN A 46 12.366 3.246 3.765 1.00 0.00 H new ATOM 0 HD22 ASN A 46 13.210 3.159 2.215 1.00 0.00 H new ATOM 705 N CYS A 47 11.536 7.733 -0.957 1.00 0.00 N ATOM 706 CA CYS A 47 12.002 8.463 -2.087 1.00 0.00 C ATOM 707 C CYS A 47 13.303 9.116 -1.722 1.00 0.00 C ATOM 708 O CYS A 47 14.348 8.747 -2.294 1.00 0.00 O ATOM 709 CB CYS A 47 10.963 9.490 -2.544 1.00 0.00 C ATOM 710 SG CYS A 47 9.406 8.747 -3.145 1.00 0.00 S ATOM 711 OXT CYS A 47 13.311 9.939 -0.788 1.00 0.00 O ATOM 0 H CYS A 47 11.278 8.315 -0.160 1.00 0.00 H new ATOM 0 HA CYS A 47 12.160 7.788 -2.928 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.738 10.160 -1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 47 11.394 10.100 -3.338 1.00 0.00 H new