USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 454 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 23 GLN : amide:sc= 0.579 K(o=2.3,f=0.98) USER MOD Set 1.2: A 27 TYR OH : rot -143:sc= 1.69 USER MOD Set 2.1: A 19 TYR OH : rot -118:sc= 0.825 USER MOD Set 2.2: A 35 ASN : amide:sc= 0.726 K(o=1.6,f=-0.26!) USER MOD Single : A 21 GLN : amide:sc= -0.0497 X(o=-0.05,f=-0.19) USER MOD Single : A 24 ASN : amide:sc= -0.127 K(o=-0.13,f=-1.2) USER MOD Single : A 28 SER OG : rot 180:sc= 0.592 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.162 K(o=-0.16,f=-0.81) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0.864 K(o=0.86,f=-0.74) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 TYR OH : rot 155:sc= 0.854 USER MOD ----------------------------------------------------------------- ATOM 8 N ALA A 12 1.454 2.322 -0.512 1.00 0.00 N ATOM 9 CA ALA A 12 1.825 3.725 -0.646 1.00 0.00 C ATOM 10 C ALA A 12 1.982 4.386 0.717 1.00 0.00 C ATOM 11 O ALA A 12 2.919 5.154 0.940 1.00 0.00 O ATOM 12 CB ALA A 12 0.795 4.467 -1.485 1.00 0.00 C ATOM 0 HA ALA A 12 2.789 3.773 -1.153 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.086 5.514 -1.576 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.741 4.018 -2.477 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.181 4.402 -1.004 1.00 0.00 H new ATOM 18 N PRO A 13 1.060 4.086 1.625 1.00 0.00 N ATOM 19 CA PRO A 13 1.112 4.627 2.977 1.00 0.00 C ATOM 20 C PRO A 13 2.437 4.296 3.652 1.00 0.00 C ATOM 21 O PRO A 13 3.020 5.134 4.341 1.00 0.00 O ATOM 22 CB PRO A 13 -0.077 3.971 3.688 1.00 0.00 C ATOM 23 CG PRO A 13 -1.034 3.650 2.592 1.00 0.00 C ATOM 24 CD PRO A 13 -0.179 3.229 1.426 1.00 0.00 C ATOM 0 HA PRO A 13 1.050 5.715 2.999 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.228 3.073 4.225 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.523 4.644 4.420 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.716 2.853 2.887 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.646 4.516 2.338 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.052 2.164 1.452 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.664 3.427 0.470 1.00 0.00 H new ATOM 32 N GLY A 14 2.908 3.071 3.451 1.00 0.00 N ATOM 33 CA GLY A 14 4.176 2.633 4.023 1.00 0.00 C ATOM 34 C GLY A 14 5.350 3.368 3.388 1.00 0.00 C ATOM 35 O GLY A 14 6.299 3.750 4.071 1.00 0.00 O ATOM 0 H GLY A 14 2.430 2.362 2.895 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.173 2.808 5.099 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.293 1.559 3.876 1.00 0.00 H new ATOM 39 N ILE A 15 5.278 3.563 2.075 1.00 0.00 N ATOM 40 CA ILE A 15 6.318 4.284 1.351 1.00 0.00 C ATOM 41 C ILE A 15 6.401 5.735 1.805 1.00 0.00 C ATOM 42 O ILE A 15 7.489 6.264 2.031 1.00 0.00 O ATOM 43 CB ILE A 15 6.077 4.245 -0.170 1.00 0.00 C ATOM 44 CG1 ILE A 15 6.273 2.824 -0.705 1.00 0.00 C ATOM 45 CG2 ILE A 15 7.006 5.217 -0.881 1.00 0.00 C ATOM 46 CD1 ILE A 15 5.770 2.628 -2.117 1.00 0.00 C ATOM 0 H ILE A 15 4.510 3.232 1.491 1.00 0.00 H new ATOM 0 HA ILE A 15 7.260 3.783 1.574 1.00 0.00 H new ATOM 0 HB ILE A 15 5.048 4.548 -0.366 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.334 2.576 -0.670 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.760 2.124 -0.046 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.822 5.177 -1.955 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.821 6.228 -0.519 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.042 4.944 -0.680 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.944 1.597 -2.425 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.702 2.843 -2.156 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.301 3.302 -2.789 1.00 0.00 H new ATOM 58 N ILE A 16 5.244 6.376 1.937 1.00 0.00 N ATOM 59 CA ILE A 16 5.186 7.788 2.296 1.00 0.00 C ATOM 60 C ILE A 16 5.578 8.004 3.752 1.00 0.00 C ATOM 61 O ILE A 16 6.273 8.964 4.082 1.00 0.00 O ATOM 62 CB ILE A 16 3.783 8.374 2.059 1.00 0.00 C ATOM 63 CG1 ILE A 16 3.473 8.428 0.560 1.00 0.00 C ATOM 64 CG2 ILE A 16 3.673 9.759 2.677 1.00 0.00 C ATOM 65 CD1 ILE A 16 2.028 8.743 0.246 1.00 0.00 C ATOM 0 H ILE A 16 4.333 5.939 1.800 1.00 0.00 H new ATOM 0 HA ILE A 16 5.898 8.304 1.652 1.00 0.00 H new ATOM 0 HB ILE A 16 3.051 7.725 2.539 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.109 9.181 0.094 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.732 7.470 0.110 1.00 0.00 H new ATOM 0 HG21 ILE A 16 2.674 10.158 2.500 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.853 9.694 3.750 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.413 10.419 2.225 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.887 8.764 -0.835 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.386 7.977 0.681 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.768 9.715 0.665 1.00 0.00 H new ATOM 77 N LEU A 17 5.127 7.105 4.620 1.00 0.00 N ATOM 78 CA LEU A 17 5.457 7.175 6.038 1.00 0.00 C ATOM 79 C LEU A 17 6.962 7.071 6.258 1.00 0.00 C ATOM 80 O LEU A 17 7.543 7.845 7.017 1.00 0.00 O ATOM 81 CB LEU A 17 4.727 6.068 6.808 1.00 0.00 C ATOM 82 CG LEU A 17 5.006 6.030 8.317 1.00 0.00 C ATOM 83 CD1 LEU A 17 4.611 7.355 8.955 1.00 0.00 C ATOM 84 CD2 LEU A 17 4.237 4.878 8.946 1.00 0.00 C ATOM 0 H LEU A 17 4.531 6.318 4.365 1.00 0.00 H new ATOM 0 HA LEU A 17 5.128 8.143 6.415 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.654 6.188 6.656 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.004 5.105 6.379 1.00 0.00 H new ATOM 0 HG LEU A 17 6.072 5.875 8.486 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.813 7.318 10.026 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.189 8.162 8.505 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.548 7.535 8.792 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.435 4.851 10.018 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.169 5.018 8.778 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.555 3.938 8.494 1.00 0.00 H new ATOM 96 N ARG A 18 7.587 6.108 5.589 1.00 0.00 N ATOM 97 CA ARG A 18 9.038 5.970 5.622 1.00 0.00 C ATOM 98 C ARG A 18 9.720 7.168 4.973 1.00 0.00 C ATOM 99 O ARG A 18 10.743 7.649 5.460 1.00 0.00 O ATOM 100 CB ARG A 18 9.504 4.660 5.003 1.00 0.00 C ATOM 101 CG ARG A 18 11.009 4.444 5.022 1.00 0.00 C ATOM 102 CD ARG A 18 11.444 3.123 4.502 1.00 0.00 C ATOM 103 NE ARG A 18 12.886 2.939 4.453 1.00 0.00 N ATOM 104 CZ ARG A 18 13.501 1.832 3.995 1.00 0.00 C ATOM 105 NH1 ARG A 18 12.809 0.794 3.580 1.00 0.00 N ATOM 106 NH2 ARG A 18 14.822 1.806 3.995 1.00 0.00 N ATOM 0 H ARG A 18 7.111 5.411 5.017 1.00 0.00 H new ATOM 0 HA ARG A 18 9.334 5.945 6.671 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.026 3.835 5.531 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.159 4.620 3.970 1.00 0.00 H new ATOM 0 HG2 ARG A 18 11.484 5.228 4.432 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.367 4.554 6.046 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.012 2.341 5.126 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.039 2.990 3.499 1.00 0.00 H new ATOM 0 HE ARG A 18 13.473 3.702 4.789 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.790 0.819 3.602 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.292 -0.036 3.236 1.00 0.00 H new ATOM 0 HH21 ARG A 18 15.348 2.611 4.336 1.00 0.00 H new ATOM 0 HH22 ARG A 18 15.316 0.981 3.654 1.00 0.00 H new ATOM 120 N TYR A 19 9.148 7.643 3.873 1.00 0.00 N ATOM 121 CA TYR A 19 9.676 8.811 3.178 1.00 0.00 C ATOM 122 C TYR A 19 9.776 10.010 4.112 1.00 0.00 C ATOM 123 O TYR A 19 10.830 10.636 4.223 1.00 0.00 O ATOM 124 CB TYR A 19 8.800 9.159 1.972 1.00 0.00 C ATOM 125 CG TYR A 19 9.160 10.470 1.310 1.00 0.00 C ATOM 126 CD1 TYR A 19 10.265 10.567 0.475 1.00 0.00 C ATOM 127 CD2 TYR A 19 8.394 11.606 1.520 1.00 0.00 C ATOM 128 CE1 TYR A 19 10.599 11.763 -0.132 1.00 0.00 C ATOM 129 CE2 TYR A 19 8.718 12.806 0.918 1.00 0.00 C ATOM 130 CZ TYR A 19 9.822 12.881 0.092 1.00 0.00 C ATOM 131 OH TYR A 19 10.148 14.074 -0.510 1.00 0.00 O ATOM 0 H TYR A 19 8.317 7.237 3.443 1.00 0.00 H new ATOM 0 HA TYR A 19 10.679 8.565 2.829 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.878 8.359 1.236 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.759 9.199 2.291 1.00 0.00 H new ATOM 0 HD1 TYR A 19 10.874 9.693 0.297 1.00 0.00 H new ATOM 0 HD2 TYR A 19 7.529 11.552 2.165 1.00 0.00 H new ATOM 0 HE1 TYR A 19 11.463 11.822 -0.778 1.00 0.00 H new ATOM 0 HE2 TYR A 19 8.111 13.682 1.092 1.00 0.00 H new ATOM 0 HH TYR A 19 10.354 14.742 0.177 1.00 0.00 H new ATOM 141 N LEU A 20 8.674 10.324 4.785 1.00 0.00 N ATOM 142 CA LEU A 20 8.619 11.482 5.668 1.00 0.00 C ATOM 143 C LEU A 20 9.456 11.258 6.922 1.00 0.00 C ATOM 144 O LEU A 20 10.022 12.200 7.478 1.00 0.00 O ATOM 145 CB LEU A 20 7.165 11.791 6.047 1.00 0.00 C ATOM 146 CG LEU A 20 6.289 12.315 4.901 1.00 0.00 C ATOM 147 CD1 LEU A 20 4.841 12.422 5.356 1.00 0.00 C ATOM 148 CD2 LEU A 20 6.811 13.668 4.439 1.00 0.00 C ATOM 0 H LEU A 20 7.806 9.791 4.735 1.00 0.00 H new ATOM 0 HA LEU A 20 9.035 12.336 5.133 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.710 10.885 6.446 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.164 12.528 6.850 1.00 0.00 H new ATOM 0 HG LEU A 20 6.332 11.618 4.064 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.228 12.795 4.535 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.481 11.439 5.660 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.774 13.109 6.199 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.188 14.040 3.625 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.781 14.373 5.270 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.838 13.562 4.091 1.00 0.00 H new ATOM 160 N GLN A 21 9.530 10.007 7.363 1.00 0.00 N ATOM 161 CA GLN A 21 10.297 9.659 8.553 1.00 0.00 C ATOM 162 C GLN A 21 11.787 9.879 8.332 1.00 0.00 C ATOM 163 O GLN A 21 12.477 10.432 9.190 1.00 0.00 O ATOM 164 CB GLN A 21 10.043 8.201 8.946 1.00 0.00 C ATOM 165 CG GLN A 21 10.758 7.764 10.213 1.00 0.00 C ATOM 166 CD GLN A 21 10.290 8.531 11.435 1.00 0.00 C ATOM 167 OE1 GLN A 21 9.087 8.700 11.656 1.00 0.00 O ATOM 168 NE2 GLN A 21 11.238 9.005 12.235 1.00 0.00 N ATOM 0 H GLN A 21 9.068 9.217 6.914 1.00 0.00 H new ATOM 0 HA GLN A 21 9.968 10.312 9.362 1.00 0.00 H new ATOM 0 HB2 GLN A 21 8.971 8.053 9.078 1.00 0.00 H new ATOM 0 HB3 GLN A 21 10.355 7.555 8.125 1.00 0.00 H new ATOM 0 HG2 GLN A 21 10.593 6.698 10.371 1.00 0.00 H new ATOM 0 HG3 GLN A 21 11.832 7.905 10.088 1.00 0.00 H new ATOM 0 HE21 GLN A 21 12.220 8.842 12.014 1.00 0.00 H new ATOM 0 HE22 GLN A 21 10.984 9.532 13.070 1.00 0.00 H new ATOM 177 N GLU A 22 12.281 9.445 7.177 1.00 0.00 N ATOM 178 CA GLU A 22 13.700 9.552 6.861 1.00 0.00 C ATOM 179 C GLU A 22 14.075 10.979 6.488 1.00 0.00 C ATOM 180 O GLU A 22 15.155 11.459 6.833 1.00 0.00 O ATOM 181 CB GLU A 22 14.069 8.596 5.725 1.00 0.00 C ATOM 182 CG GLU A 22 14.050 7.123 6.109 1.00 0.00 C ATOM 183 CD GLU A 22 14.439 6.250 4.949 1.00 0.00 C ATOM 184 OE1 GLU A 22 14.599 6.767 3.870 1.00 0.00 O ATOM 185 OE2 GLU A 22 14.685 5.087 5.163 1.00 0.00 O ATOM 0 H GLU A 22 11.718 9.015 6.443 1.00 0.00 H new ATOM 0 HA GLU A 22 14.262 9.275 7.753 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.377 8.752 4.897 1.00 0.00 H new ATOM 0 HB3 GLU A 22 15.064 8.851 5.361 1.00 0.00 H new ATOM 0 HG2 GLU A 22 14.734 6.953 6.940 1.00 0.00 H new ATOM 0 HG3 GLU A 22 13.054 6.848 6.455 1.00 0.00 H new ATOM 192 N GLN A 23 13.177 11.655 5.779 1.00 0.00 N ATOM 193 CA GLN A 23 13.412 13.031 5.357 1.00 0.00 C ATOM 194 C GLN A 23 13.356 13.988 6.541 1.00 0.00 C ATOM 195 O GLN A 23 14.139 14.934 6.624 1.00 0.00 O ATOM 196 CB GLN A 23 12.383 13.452 4.303 1.00 0.00 C ATOM 197 CG GLN A 23 12.570 12.786 2.950 1.00 0.00 C ATOM 198 CD GLN A 23 13.864 13.199 2.276 1.00 0.00 C ATOM 199 OE1 GLN A 23 14.182 14.388 2.187 1.00 0.00 O ATOM 200 NE2 GLN A 23 14.618 12.218 1.794 1.00 0.00 N ATOM 0 H GLN A 23 12.279 11.272 5.484 1.00 0.00 H new ATOM 0 HA GLN A 23 14.410 13.078 4.922 1.00 0.00 H new ATOM 0 HB2 GLN A 23 11.384 13.222 4.674 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.433 14.533 4.173 1.00 0.00 H new ATOM 0 HG2 GLN A 23 12.559 11.703 3.076 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.730 13.040 2.304 1.00 0.00 H new ATOM 0 HE21 GLN A 23 14.316 11.248 1.890 1.00 0.00 H new ATOM 0 HE22 GLN A 23 15.499 12.434 1.328 1.00 0.00 H new ATOM 209 N ASN A 24 12.425 13.736 7.455 1.00 0.00 N ATOM 210 CA ASN A 24 12.215 14.618 8.597 1.00 0.00 C ATOM 211 C ASN A 24 11.961 16.051 8.148 1.00 0.00 C ATOM 212 O ASN A 24 12.505 16.996 8.719 1.00 0.00 O ATOM 213 CB ASN A 24 13.388 14.569 9.559 1.00 0.00 C ATOM 214 CG ASN A 24 13.071 15.107 10.927 1.00 0.00 C ATOM 215 OD1 ASN A 24 11.925 15.057 11.386 1.00 0.00 O ATOM 216 ND2 ASN A 24 14.063 15.696 11.546 1.00 0.00 N ATOM 0 H ASN A 24 11.804 12.928 7.427 1.00 0.00 H new ATOM 0 HA ASN A 24 11.329 14.259 9.121 1.00 0.00 H new ATOM 0 HB2 ASN A 24 13.726 13.537 9.654 1.00 0.00 H new ATOM 0 HB3 ASN A 24 14.216 15.138 9.137 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.907 16.141 12.450 1.00 0.00 H new ATOM 0 HD22 ASN A 24 14.991 15.710 11.124 1.00 0.00 H new ATOM 223 N ARG A 25 11.133 16.206 7.121 1.00 0.00 N ATOM 224 CA ARG A 25 10.836 17.521 6.567 1.00 0.00 C ATOM 225 C ARG A 25 9.463 17.546 5.909 1.00 0.00 C ATOM 226 O ARG A 25 9.124 16.661 5.123 1.00 0.00 O ATOM 227 CB ARG A 25 11.921 18.000 5.612 1.00 0.00 C ATOM 228 CG ARG A 25 11.676 19.371 5.002 1.00 0.00 C ATOM 229 CD ARG A 25 12.854 19.951 4.309 1.00 0.00 C ATOM 230 NE ARG A 25 13.285 19.214 3.132 1.00 0.00 N ATOM 231 CZ ARG A 25 14.366 19.521 2.389 1.00 0.00 C ATOM 232 NH1 ARG A 25 15.107 20.571 2.673 1.00 0.00 N ATOM 233 NH2 ARG A 25 14.650 18.754 1.352 1.00 0.00 N ATOM 0 H ARG A 25 10.655 15.435 6.655 1.00 0.00 H new ATOM 0 HA ARG A 25 10.818 18.223 7.401 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.871 18.020 6.145 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.023 17.273 4.806 1.00 0.00 H new ATOM 0 HG2 ARG A 25 10.852 19.298 4.293 1.00 0.00 H new ATOM 0 HG3 ARG A 25 11.359 20.055 5.790 1.00 0.00 H new ATOM 0 HD2 ARG A 25 12.619 20.974 4.016 1.00 0.00 H new ATOM 0 HD3 ARG A 25 13.684 20.004 5.013 1.00 0.00 H new ATOM 0 HE ARG A 25 12.729 18.407 2.849 1.00 0.00 H new ATOM 0 HH11 ARG A 25 14.866 21.166 3.466 1.00 0.00 H new ATOM 0 HH12 ARG A 25 15.922 20.790 2.100 1.00 0.00 H new ATOM 0 HH21 ARG A 25 14.057 17.954 1.132 1.00 0.00 H new ATOM 0 HH22 ARG A 25 15.462 18.962 0.771 1.00 0.00 H new ATOM 247 N PRO A 26 8.674 18.565 6.235 1.00 0.00 N ATOM 248 CA PRO A 26 7.347 18.722 5.654 1.00 0.00 C ATOM 249 C PRO A 26 7.416 18.806 4.135 1.00 0.00 C ATOM 250 O PRO A 26 8.228 19.548 3.581 1.00 0.00 O ATOM 251 CB PRO A 26 6.816 20.016 6.280 1.00 0.00 C ATOM 252 CG PRO A 26 7.579 20.154 7.552 1.00 0.00 C ATOM 253 CD PRO A 26 8.956 19.627 7.251 1.00 0.00 C ATOM 0 HA PRO A 26 6.694 17.873 5.858 1.00 0.00 H new ATOM 0 HB2 PRO A 26 6.980 20.871 5.624 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.743 19.957 6.465 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.618 21.194 7.876 1.00 0.00 H new ATOM 0 HG3 PRO A 26 7.109 19.588 8.356 1.00 0.00 H new ATOM 0 HD2 PRO A 26 9.612 20.403 6.857 1.00 0.00 H new ATOM 0 HD3 PRO A 26 9.440 19.222 8.140 1.00 0.00 H new ATOM 261 N TYR A 27 6.561 18.042 3.465 1.00 0.00 N ATOM 262 CA TYR A 27 6.396 18.159 2.021 1.00 0.00 C ATOM 263 C TYR A 27 4.926 18.300 1.645 1.00 0.00 C ATOM 264 O TYR A 27 4.049 17.755 2.314 1.00 0.00 O ATOM 265 CB TYR A 27 7.005 16.949 1.312 1.00 0.00 C ATOM 266 CG TYR A 27 8.514 16.883 1.398 1.00 0.00 C ATOM 267 CD1 TYR A 27 9.308 17.615 0.528 1.00 0.00 C ATOM 268 CD2 TYR A 27 9.140 16.088 2.346 1.00 0.00 C ATOM 269 CE1 TYR A 27 10.686 17.560 0.602 1.00 0.00 C ATOM 270 CE2 TYR A 27 10.518 16.025 2.430 1.00 0.00 C ATOM 271 CZ TYR A 27 11.287 16.763 1.555 1.00 0.00 C ATOM 272 OH TYR A 27 12.661 16.704 1.631 1.00 0.00 O ATOM 0 H TYR A 27 5.970 17.333 3.900 1.00 0.00 H new ATOM 0 HA TYR A 27 6.919 19.059 1.698 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.586 16.039 1.743 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.711 16.969 0.263 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.841 18.239 -0.220 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.540 15.508 3.031 1.00 0.00 H new ATOM 0 HE1 TYR A 27 11.290 18.138 -0.082 1.00 0.00 H new ATOM 0 HE2 TYR A 27 10.989 15.402 3.176 1.00 0.00 H new ATOM 0 HH TYR A 27 12.937 15.790 1.853 1.00 0.00 H new ATOM 282 N SER A 28 4.664 19.035 0.569 1.00 0.00 N ATOM 283 CA SER A 28 3.307 19.186 0.057 1.00 0.00 C ATOM 284 C SER A 28 2.814 17.895 -0.584 1.00 0.00 C ATOM 285 O SER A 28 3.601 16.997 -0.881 1.00 0.00 O ATOM 286 CB SER A 28 3.251 20.326 -0.942 1.00 0.00 C ATOM 287 OG SER A 28 3.874 19.996 -2.153 1.00 0.00 O ATOM 0 H SER A 28 5.374 19.536 0.035 1.00 0.00 H new ATOM 0 HA SER A 28 2.650 19.416 0.896 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.211 20.592 -1.130 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.732 21.206 -0.515 1.00 0.00 H new ATOM 0 HG SER A 28 3.815 20.756 -2.769 1.00 0.00 H new ATOM 293 N ALA A 29 1.504 17.808 -0.792 1.00 0.00 N ATOM 294 CA ALA A 29 0.918 16.693 -1.529 1.00 0.00 C ATOM 295 C ALA A 29 1.581 16.524 -2.890 1.00 0.00 C ATOM 296 O ALA A 29 1.740 15.406 -3.379 1.00 0.00 O ATOM 297 CB ALA A 29 -0.582 16.892 -1.686 1.00 0.00 C ATOM 0 H ALA A 29 0.828 18.496 -0.461 1.00 0.00 H new ATOM 0 HA ALA A 29 1.092 15.781 -0.957 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.005 16.052 -2.238 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.046 16.950 -0.702 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.771 17.817 -2.231 1.00 0.00 H new ATOM 303 N GLN A 30 1.964 17.641 -3.498 1.00 0.00 N ATOM 304 CA GLN A 30 2.591 17.621 -4.814 1.00 0.00 C ATOM 305 C GLN A 30 4.053 17.204 -4.723 1.00 0.00 C ATOM 306 O GLN A 30 4.556 16.477 -5.579 1.00 0.00 O ATOM 307 CB GLN A 30 2.486 18.996 -5.480 1.00 0.00 C ATOM 308 CG GLN A 30 1.075 19.388 -5.884 1.00 0.00 C ATOM 309 CD GLN A 30 1.018 20.757 -6.533 1.00 0.00 C ATOM 310 OE1 GLN A 30 2.024 21.469 -6.605 1.00 0.00 O ATOM 311 NE2 GLN A 30 -0.164 21.137 -7.006 1.00 0.00 N ATOM 0 H GLN A 30 1.851 18.573 -3.100 1.00 0.00 H new ATOM 0 HA GLN A 30 2.060 16.887 -5.421 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.878 19.749 -4.796 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.122 19.007 -6.365 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.678 18.645 -6.575 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.432 19.379 -5.004 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.969 20.516 -6.925 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.266 22.050 -7.450 1.00 0.00 H new ATOM 320 N ASP A 31 4.731 17.669 -3.679 1.00 0.00 N ATOM 321 CA ASP A 31 6.133 17.334 -3.465 1.00 0.00 C ATOM 322 C ASP A 31 6.309 15.845 -3.195 1.00 0.00 C ATOM 323 O ASP A 31 7.236 15.216 -3.706 1.00 0.00 O ATOM 324 CB ASP A 31 6.709 18.150 -2.306 1.00 0.00 C ATOM 325 CG ASP A 31 6.947 19.620 -2.628 1.00 0.00 C ATOM 326 OD1 ASP A 31 6.923 19.965 -3.785 1.00 0.00 O ATOM 327 OD2 ASP A 31 6.993 20.407 -1.713 1.00 0.00 O ATOM 0 H ASP A 31 4.331 18.280 -2.967 1.00 0.00 H new ATOM 0 HA ASP A 31 6.677 17.582 -4.377 1.00 0.00 H new ATOM 0 HB2 ASP A 31 6.029 18.082 -1.457 1.00 0.00 H new ATOM 0 HB3 ASP A 31 7.653 17.701 -1.995 1.00 0.00 H new ATOM 332 N VAL A 32 5.413 15.286 -2.388 1.00 0.00 N ATOM 333 CA VAL A 32 5.454 13.865 -2.066 1.00 0.00 C ATOM 334 C VAL A 32 5.202 13.012 -3.303 1.00 0.00 C ATOM 335 O VAL A 32 5.937 12.062 -3.574 1.00 0.00 O ATOM 336 CB VAL A 32 4.420 13.500 -0.984 1.00 0.00 C ATOM 337 CG1 VAL A 32 4.338 11.991 -0.813 1.00 0.00 C ATOM 338 CG2 VAL A 32 4.775 14.166 0.338 1.00 0.00 C ATOM 0 H VAL A 32 4.649 15.796 -1.945 1.00 0.00 H new ATOM 0 HA VAL A 32 6.454 13.659 -1.684 1.00 0.00 H new ATOM 0 HB VAL A 32 3.444 13.865 -1.304 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.603 11.751 -0.045 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.039 11.534 -1.756 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.313 11.605 -0.515 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.034 13.898 1.091 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.760 13.830 0.662 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.785 15.248 0.209 1.00 0.00 H new ATOM 348 N PHE A 33 4.159 13.356 -4.050 1.00 0.00 N ATOM 349 CA PHE A 33 3.839 12.656 -5.288 1.00 0.00 C ATOM 350 C PHE A 33 4.988 12.744 -6.283 1.00 0.00 C ATOM 351 O PHE A 33 5.438 11.730 -6.818 1.00 0.00 O ATOM 352 CB PHE A 33 2.561 13.224 -5.909 1.00 0.00 C ATOM 353 CG PHE A 33 2.328 12.783 -7.325 1.00 0.00 C ATOM 354 CD1 PHE A 33 1.995 11.467 -7.612 1.00 0.00 C ATOM 355 CD2 PHE A 33 2.440 13.682 -8.375 1.00 0.00 C ATOM 356 CE1 PHE A 33 1.781 11.060 -8.915 1.00 0.00 C ATOM 357 CE2 PHE A 33 2.224 13.279 -9.678 1.00 0.00 C ATOM 358 CZ PHE A 33 1.894 11.965 -9.948 1.00 0.00 C ATOM 0 H PHE A 33 3.520 14.117 -3.819 1.00 0.00 H new ATOM 0 HA PHE A 33 3.678 11.606 -5.045 1.00 0.00 H new ATOM 0 HB2 PHE A 33 1.708 12.925 -5.300 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.607 14.313 -5.880 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.902 10.752 -6.808 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.699 14.710 -8.171 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.525 10.032 -9.124 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.313 13.991 -10.485 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.725 11.648 -10.966 1.00 0.00 H new ATOM 368 N GLY A 34 5.461 13.961 -6.528 1.00 0.00 N ATOM 369 CA GLY A 34 6.450 14.204 -7.572 1.00 0.00 C ATOM 370 C GLY A 34 7.678 13.323 -7.383 1.00 0.00 C ATOM 371 O GLY A 34 8.189 12.740 -8.338 1.00 0.00 O ATOM 0 H GLY A 34 5.175 14.796 -6.017 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.007 14.010 -8.549 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.746 15.253 -7.559 1.00 0.00 H new ATOM 375 N ASN A 35 8.148 13.231 -6.143 1.00 0.00 N ATOM 376 CA ASN A 35 9.355 12.473 -5.835 1.00 0.00 C ATOM 377 C ASN A 35 9.100 10.974 -5.918 1.00 0.00 C ATOM 378 O ASN A 35 9.934 10.219 -6.418 1.00 0.00 O ATOM 379 CB ASN A 35 9.907 12.838 -4.470 1.00 0.00 C ATOM 380 CG ASN A 35 10.567 14.188 -4.424 1.00 0.00 C ATOM 381 OD1 ASN A 35 10.969 14.741 -5.454 1.00 0.00 O ATOM 382 ND2 ASN A 35 10.753 14.686 -3.228 1.00 0.00 N ATOM 0 H ASN A 35 7.710 13.673 -5.334 1.00 0.00 H new ATOM 0 HA ASN A 35 10.101 12.738 -6.584 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.096 12.815 -3.742 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.629 12.080 -4.166 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.250 15.570 -3.115 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.401 14.190 -2.409 1.00 0.00 H new ATOM 389 N LEU A 36 7.942 10.549 -5.423 1.00 0.00 N ATOM 390 CA LEU A 36 7.608 9.131 -5.369 1.00 0.00 C ATOM 391 C LEU A 36 7.010 8.654 -6.686 1.00 0.00 C ATOM 392 O LEU A 36 6.806 7.457 -6.888 1.00 0.00 O ATOM 393 CB LEU A 36 6.636 8.860 -4.212 1.00 0.00 C ATOM 394 CG LEU A 36 7.164 9.220 -2.818 1.00 0.00 C ATOM 395 CD1 LEU A 36 6.092 8.956 -1.769 1.00 0.00 C ATOM 396 CD2 LEU A 36 8.417 8.409 -2.523 1.00 0.00 C ATOM 0 H LEU A 36 7.219 11.167 -5.054 1.00 0.00 H new ATOM 0 HA LEU A 36 8.529 8.573 -5.198 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.718 9.420 -4.391 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.371 7.803 -4.221 1.00 0.00 H new ATOM 0 HG LEU A 36 7.417 10.280 -2.788 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.477 9.215 -0.783 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.213 9.563 -1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.818 7.901 -1.786 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.792 8.666 -1.532 1.00 0.00 H new ATOM 0 HD22 LEU A 36 8.179 7.346 -2.557 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.180 8.634 -3.269 1.00 0.00 H new ATOM 408 N GLN A 37 6.732 9.597 -7.579 1.00 0.00 N ATOM 409 CA GLN A 37 6.213 9.271 -8.902 1.00 0.00 C ATOM 410 C GLN A 37 7.236 8.489 -9.717 1.00 0.00 C ATOM 411 O GLN A 37 6.881 7.585 -10.473 1.00 0.00 O ATOM 412 CB GLN A 37 5.821 10.546 -9.653 1.00 0.00 C ATOM 413 CG GLN A 37 5.254 10.300 -11.041 1.00 0.00 C ATOM 414 CD GLN A 37 4.943 11.590 -11.776 1.00 0.00 C ATOM 415 OE1 GLN A 37 5.236 12.685 -11.288 1.00 0.00 O ATOM 416 NE2 GLN A 37 4.341 11.469 -12.954 1.00 0.00 N ATOM 0 H GLN A 37 6.858 10.595 -7.410 1.00 0.00 H new ATOM 0 HA GLN A 37 5.329 8.648 -8.767 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.084 11.090 -9.063 1.00 0.00 H new ATOM 0 HB3 GLN A 37 6.698 11.188 -9.739 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.967 9.716 -11.623 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.345 9.704 -10.959 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.117 10.543 -13.320 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.103 12.302 -13.493 1.00 0.00 H new ATOM 425 N LYS A 38 8.507 8.841 -9.557 1.00 0.00 N ATOM 426 CA LYS A 38 9.577 8.223 -10.332 1.00 0.00 C ATOM 427 C LYS A 38 10.343 7.205 -9.499 1.00 0.00 C ATOM 428 O LYS A 38 10.807 6.189 -10.015 1.00 0.00 O ATOM 429 CB LYS A 38 10.533 9.289 -10.870 1.00 0.00 C ATOM 430 CG LYS A 38 9.913 10.229 -11.896 1.00 0.00 C ATOM 431 CD LYS A 38 10.922 11.259 -12.383 1.00 0.00 C ATOM 432 CE LYS A 38 10.286 12.241 -13.356 1.00 0.00 C ATOM 433 NZ LYS A 38 11.212 13.348 -13.715 1.00 0.00 N ATOM 0 H LYS A 38 8.822 9.552 -8.897 1.00 0.00 H new ATOM 0 HA LYS A 38 9.121 7.700 -11.173 1.00 0.00 H new ATOM 0 HB2 LYS A 38 10.908 9.879 -10.034 1.00 0.00 H new ATOM 0 HB3 LYS A 38 11.393 8.794 -11.321 1.00 0.00 H new ATOM 0 HG2 LYS A 38 9.541 9.652 -12.743 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.055 10.737 -11.455 1.00 0.00 H new ATOM 0 HD2 LYS A 38 11.331 11.802 -11.531 1.00 0.00 H new ATOM 0 HD3 LYS A 38 11.756 10.752 -12.868 1.00 0.00 H new ATOM 0 HE2 LYS A 38 9.985 11.712 -14.260 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.380 12.655 -12.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.740 13.994 -14.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.479 13.869 -12.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.065 12.956 -14.161 1.00 0.00 H new ATOM 447 N GLU A 39 10.474 7.484 -8.206 1.00 0.00 N ATOM 448 CA GLU A 39 11.277 6.650 -7.320 1.00 0.00 C ATOM 449 C GLU A 39 10.576 5.330 -7.021 1.00 0.00 C ATOM 450 O GLU A 39 11.197 4.268 -7.047 1.00 0.00 O ATOM 451 CB GLU A 39 11.581 7.391 -6.017 1.00 0.00 C ATOM 452 CG GLU A 39 12.577 8.533 -6.160 1.00 0.00 C ATOM 453 CD GLU A 39 12.779 9.250 -4.854 1.00 0.00 C ATOM 454 OE1 GLU A 39 12.126 8.902 -3.900 1.00 0.00 O ATOM 455 OE2 GLU A 39 13.662 10.072 -4.780 1.00 0.00 O ATOM 0 H GLU A 39 10.034 8.282 -7.748 1.00 0.00 H new ATOM 0 HA GLU A 39 12.215 6.430 -7.829 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.649 7.786 -5.612 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.967 6.677 -5.289 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.531 8.144 -6.515 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.221 9.237 -6.912 1.00 0.00 H new ATOM 462 N HIS A 40 9.281 5.406 -6.736 1.00 0.00 N ATOM 463 CA HIS A 40 8.518 4.234 -6.321 1.00 0.00 C ATOM 464 C HIS A 40 7.392 3.935 -7.303 1.00 0.00 C ATOM 465 O HIS A 40 6.882 2.816 -7.354 1.00 0.00 O ATOM 466 CB HIS A 40 7.948 4.430 -4.913 1.00 0.00 C ATOM 467 CG HIS A 40 8.992 4.455 -3.839 1.00 0.00 C ATOM 468 ND1 HIS A 40 9.762 5.569 -3.578 1.00 0.00 N ATOM 469 CD2 HIS A 40 9.392 3.505 -2.963 1.00 0.00 C ATOM 470 CE1 HIS A 40 10.593 5.301 -2.585 1.00 0.00 C ATOM 471 NE2 HIS A 40 10.388 4.057 -2.194 1.00 0.00 N ATOM 0 H HIS A 40 8.737 6.267 -6.785 1.00 0.00 H new ATOM 0 HA HIS A 40 9.199 3.383 -6.310 1.00 0.00 H new ATOM 0 HB2 HIS A 40 7.387 5.364 -4.884 1.00 0.00 H new ATOM 0 HB3 HIS A 40 7.241 3.628 -4.702 1.00 0.00 H new ATOM 0 HD2 HIS A 40 9.002 2.501 -2.883 1.00 0.00 H new ATOM 0 HE1 HIS A 40 11.317 5.984 -2.165 1.00 0.00 H new ATOM 0 HE2 HIS A 40 10.888 3.582 -1.442 1.00 0.00 H new ATOM 479 N GLY A 41 7.009 4.942 -8.079 1.00 0.00 N ATOM 480 CA GLY A 41 6.050 4.753 -9.162 1.00 0.00 C ATOM 481 C GLY A 41 4.617 4.848 -8.652 1.00 0.00 C ATOM 482 O GLY A 41 3.716 4.195 -9.178 1.00 0.00 O ATOM 0 H GLY A 41 7.348 5.899 -7.979 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.215 5.506 -9.933 1.00 0.00 H new ATOM 0 HA3 GLY A 41 6.210 3.780 -9.627 1.00 0.00 H new ATOM 486 N LEU A 42 4.413 5.666 -7.625 1.00 0.00 N ATOM 487 CA LEU A 42 3.090 5.847 -7.041 1.00 0.00 C ATOM 488 C LEU A 42 2.255 6.823 -7.858 1.00 0.00 C ATOM 489 O LEU A 42 2.776 7.800 -8.398 1.00 0.00 O ATOM 490 CB LEU A 42 3.212 6.333 -5.592 1.00 0.00 C ATOM 491 CG LEU A 42 3.916 5.364 -4.634 1.00 0.00 C ATOM 492 CD1 LEU A 42 4.012 5.979 -3.245 1.00 0.00 C ATOM 493 CD2 LEU A 42 3.153 4.048 -4.590 1.00 0.00 C ATOM 0 H LEU A 42 5.148 6.215 -7.180 1.00 0.00 H new ATOM 0 HA LEU A 42 2.582 4.882 -7.050 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.753 7.279 -5.588 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.212 6.535 -5.208 1.00 0.00 H new ATOM 0 HG LEU A 42 4.928 5.171 -4.991 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.513 5.283 -2.573 1.00 0.00 H new ATOM 0 HD12 LEU A 42 4.581 6.907 -3.297 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.010 6.188 -2.870 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.654 3.360 -3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.136 4.228 -4.241 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.122 3.612 -5.589 1.00 0.00 H new ATOM 505 N GLY A 43 0.956 6.553 -7.949 1.00 0.00 N ATOM 506 CA GLY A 43 0.056 7.378 -8.746 1.00 0.00 C ATOM 507 C GLY A 43 -0.478 8.552 -7.936 1.00 0.00 C ATOM 508 O GLY A 43 -0.204 8.671 -6.741 1.00 0.00 O ATOM 0 H GLY A 43 0.504 5.768 -7.480 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.582 7.749 -9.626 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.776 6.772 -9.104 1.00 0.00 H new ATOM 512 N LYS A 44 -1.242 9.418 -8.592 1.00 0.00 N ATOM 513 CA LYS A 44 -1.783 10.607 -7.944 1.00 0.00 C ATOM 514 C LYS A 44 -2.770 10.236 -6.845 1.00 0.00 C ATOM 515 O LYS A 44 -2.685 10.738 -5.725 1.00 0.00 O ATOM 516 CB LYS A 44 -2.458 11.517 -8.972 1.00 0.00 C ATOM 517 CG LYS A 44 -1.496 12.200 -9.935 1.00 0.00 C ATOM 518 CD LYS A 44 -2.241 13.066 -10.940 1.00 0.00 C ATOM 519 CE LYS A 44 -1.283 13.726 -11.922 1.00 0.00 C ATOM 520 NZ LYS A 44 -2.000 14.552 -12.930 1.00 0.00 N ATOM 0 H LYS A 44 -1.501 9.319 -9.574 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.952 11.144 -7.487 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.172 10.928 -9.548 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.028 12.281 -8.444 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.792 12.814 -9.374 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.911 11.447 -10.464 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.961 12.456 -11.486 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.809 13.832 -10.412 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.578 14.352 -11.375 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -0.700 12.959 -12.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -1.311 14.983 -13.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -2.654 13.950 -13.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -2.536 15.301 -12.447 1.00 0.00 H new ATOM 534 N ALA A 45 -3.708 9.352 -7.173 1.00 0.00 N ATOM 535 CA ALA A 45 -4.694 8.888 -6.207 1.00 0.00 C ATOM 536 C ALA A 45 -4.036 8.101 -5.081 1.00 0.00 C ATOM 537 O ALA A 45 -4.409 8.234 -3.916 1.00 0.00 O ATOM 538 CB ALA A 45 -5.757 8.045 -6.897 1.00 0.00 C ATOM 0 H ALA A 45 -3.805 8.943 -8.102 1.00 0.00 H new ATOM 0 HA ALA A 45 -5.172 9.763 -5.768 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -6.486 7.706 -6.161 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -6.259 8.644 -7.657 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -5.287 7.181 -7.367 1.00 0.00 H new ATOM 544 N ALA A 46 -3.055 7.278 -5.436 1.00 0.00 N ATOM 545 CA ALA A 46 -2.358 6.449 -4.460 1.00 0.00 C ATOM 546 C ALA A 46 -1.692 7.303 -3.388 1.00 0.00 C ATOM 547 O ALA A 46 -1.820 7.028 -2.195 1.00 0.00 O ATOM 548 CB ALA A 46 -1.331 5.566 -5.152 1.00 0.00 C ATOM 0 H ALA A 46 -2.724 7.167 -6.395 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.095 5.812 -3.971 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -0.819 4.953 -4.410 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.833 4.920 -5.872 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.604 6.191 -5.670 1.00 0.00 H new ATOM 554 N VAL A 47 -0.981 8.338 -3.821 1.00 0.00 N ATOM 555 CA VAL A 47 -0.239 9.195 -2.903 1.00 0.00 C ATOM 556 C VAL A 47 -1.182 10.035 -2.051 1.00 0.00 C ATOM 557 O VAL A 47 -1.055 10.080 -0.827 1.00 0.00 O ATOM 558 CB VAL A 47 0.726 10.129 -3.656 1.00 0.00 C ATOM 559 CG1 VAL A 47 1.303 11.173 -2.712 1.00 0.00 C ATOM 560 CG2 VAL A 47 1.842 9.327 -4.309 1.00 0.00 C ATOM 0 H VAL A 47 -0.903 8.604 -4.803 1.00 0.00 H new ATOM 0 HA VAL A 47 0.340 8.535 -2.257 1.00 0.00 H new ATOM 0 HB VAL A 47 0.167 10.643 -4.438 1.00 0.00 H new ATOM 0 HG11 VAL A 47 1.983 11.824 -3.261 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.494 11.768 -2.289 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.847 10.676 -1.909 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.515 10.003 -4.837 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.398 8.787 -3.543 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.414 8.616 -5.016 1.00 0.00 H new ATOM 570 N VAL A 48 -2.128 10.701 -2.705 1.00 0.00 N ATOM 571 CA VAL A 48 -3.024 11.627 -2.023 1.00 0.00 C ATOM 572 C VAL A 48 -3.888 10.902 -0.999 1.00 0.00 C ATOM 573 O VAL A 48 -4.075 11.381 0.121 1.00 0.00 O ATOM 574 CB VAL A 48 -3.937 12.366 -3.019 1.00 0.00 C ATOM 575 CG1 VAL A 48 -5.013 13.146 -2.277 1.00 0.00 C ATOM 576 CG2 VAL A 48 -3.119 13.297 -3.901 1.00 0.00 C ATOM 0 H VAL A 48 -2.294 10.616 -3.708 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.394 12.356 -1.512 1.00 0.00 H new ATOM 0 HB VAL A 48 -4.423 11.626 -3.655 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.649 13.662 -2.996 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.618 12.459 -1.685 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -4.544 13.876 -1.618 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -3.780 13.811 -4.599 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -2.607 14.031 -3.279 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -2.383 12.717 -4.458 1.00 0.00 H new ATOM 586 N LYS A 49 -4.415 9.746 -1.387 1.00 0.00 N ATOM 587 CA LYS A 49 -5.247 8.946 -0.498 1.00 0.00 C ATOM 588 C LYS A 49 -4.428 8.361 0.646 1.00 0.00 C ATOM 589 O LYS A 49 -4.910 8.248 1.773 1.00 0.00 O ATOM 590 CB LYS A 49 -5.938 7.824 -1.275 1.00 0.00 C ATOM 591 CG LYS A 49 -7.030 8.298 -2.227 1.00 0.00 C ATOM 592 CD LYS A 49 -7.654 7.131 -2.976 1.00 0.00 C ATOM 593 CE LYS A 49 -8.730 7.605 -3.943 1.00 0.00 C ATOM 594 NZ LYS A 49 -9.354 6.474 -4.680 1.00 0.00 N ATOM 0 H LYS A 49 -4.280 9.342 -2.314 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.006 9.603 -0.073 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.187 7.278 -1.846 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.372 7.121 -0.565 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -7.801 8.827 -1.666 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.611 9.008 -2.940 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.881 6.593 -3.525 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -8.086 6.429 -2.264 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -9.499 8.147 -3.392 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -8.294 8.305 -4.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -10.081 6.840 -5.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -8.625 5.971 -5.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -9.793 5.818 -4.003 1.00 0.00 H new ATOM 608 N ALA A 50 -3.186 7.993 0.349 1.00 0.00 N ATOM 609 CA ALA A 50 -2.287 7.448 1.359 1.00 0.00 C ATOM 610 C ALA A 50 -1.871 8.517 2.362 1.00 0.00 C ATOM 611 O ALA A 50 -1.683 8.234 3.545 1.00 0.00 O ATOM 612 CB ALA A 50 -1.062 6.831 0.701 1.00 0.00 C ATOM 0 H ALA A 50 -2.779 8.062 -0.584 1.00 0.00 H new ATOM 0 HA ALA A 50 -2.823 6.670 1.902 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -0.401 6.429 1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -1.373 6.028 0.033 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -0.533 7.594 0.130 1.00 0.00 H new ATOM 618 N LEU A 51 -1.729 9.748 1.881 1.00 0.00 N ATOM 619 CA LEU A 51 -1.391 10.874 2.745 1.00 0.00 C ATOM 620 C LEU A 51 -2.461 11.094 3.808 1.00 0.00 C ATOM 621 O LEU A 51 -2.152 11.271 4.986 1.00 0.00 O ATOM 622 CB LEU A 51 -1.200 12.145 1.909 1.00 0.00 C ATOM 623 CG LEU A 51 0.113 12.216 1.119 1.00 0.00 C ATOM 624 CD1 LEU A 51 0.057 13.358 0.114 1.00 0.00 C ATOM 625 CD2 LEU A 51 1.276 12.402 2.082 1.00 0.00 C ATOM 0 H LEU A 51 -1.843 9.991 0.897 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.456 10.641 3.254 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.031 12.229 1.209 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.254 13.008 2.572 1.00 0.00 H new ATOM 0 HG LEU A 51 0.257 11.286 0.570 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.994 13.400 -0.442 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.769 13.193 -0.578 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.094 14.300 0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.209 12.452 1.520 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.140 13.327 2.643 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.314 11.560 2.774 1.00 0.00 H new ATOM 637 N ASP A 52 -3.720 11.081 3.383 1.00 0.00 N ATOM 638 CA ASP A 52 -4.841 11.207 4.308 1.00 0.00 C ATOM 639 C ASP A 52 -5.007 9.947 5.147 1.00 0.00 C ATOM 640 O ASP A 52 -5.356 10.016 6.325 1.00 0.00 O ATOM 641 CB ASP A 52 -6.134 11.506 3.546 1.00 0.00 C ATOM 642 CG ASP A 52 -6.247 12.935 3.033 1.00 0.00 C ATOM 643 OD1 ASP A 52 -5.500 13.769 3.488 1.00 0.00 O ATOM 644 OD2 ASP A 52 -6.966 13.151 2.087 1.00 0.00 O ATOM 0 H ASP A 52 -3.990 10.985 2.404 1.00 0.00 H new ATOM 0 HA ASP A 52 -4.626 12.038 4.980 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -6.209 10.823 2.700 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.982 11.299 4.199 1.00 0.00 H new ATOM 649 N GLN A 53 -4.756 8.796 4.533 1.00 0.00 N ATOM 650 CA GLN A 53 -4.822 7.521 5.237 1.00 0.00 C ATOM 651 C GLN A 53 -3.909 7.518 6.458 1.00 0.00 C ATOM 652 O GLN A 53 -4.316 7.118 7.549 1.00 0.00 O ATOM 653 CB GLN A 53 -4.439 6.371 4.303 1.00 0.00 C ATOM 654 CG GLN A 53 -4.540 4.994 4.935 1.00 0.00 C ATOM 655 CD GLN A 53 -5.972 4.608 5.256 1.00 0.00 C ATOM 656 OE1 GLN A 53 -6.905 4.983 4.541 1.00 0.00 O ATOM 657 NE2 GLN A 53 -6.153 3.858 6.336 1.00 0.00 N ATOM 0 H GLN A 53 -4.505 8.720 3.547 1.00 0.00 H new ATOM 0 HA GLN A 53 -5.850 7.382 5.573 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.082 6.403 3.424 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -3.417 6.525 3.956 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -4.110 4.255 4.259 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.947 4.973 5.849 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -5.352 3.571 6.898 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -7.094 3.568 6.604 1.00 0.00 H new ATOM 666 N LEU A 54 -2.673 7.965 6.266 1.00 0.00 N ATOM 667 CA LEU A 54 -1.700 8.016 7.351 1.00 0.00 C ATOM 668 C LEU A 54 -2.129 9.003 8.429 1.00 0.00 C ATOM 669 O LEU A 54 -2.017 8.722 9.622 1.00 0.00 O ATOM 670 CB LEU A 54 -0.316 8.390 6.805 1.00 0.00 C ATOM 671 CG LEU A 54 0.336 7.335 5.901 1.00 0.00 C ATOM 672 CD1 LEU A 54 1.562 7.922 5.215 1.00 0.00 C ATOM 673 CD2 LEU A 54 0.713 6.117 6.730 1.00 0.00 C ATOM 0 H LEU A 54 -2.321 8.298 5.368 1.00 0.00 H new ATOM 0 HA LEU A 54 -1.646 7.026 7.804 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -0.403 9.321 6.245 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.349 8.585 7.647 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.372 7.028 5.131 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.018 7.166 4.576 1.00 0.00 H new ATOM 0 HD12 LEU A 54 1.265 8.778 4.609 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.282 8.242 5.968 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.176 5.368 6.087 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.416 6.411 7.509 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.183 5.698 7.189 1.00 0.00 H new ATOM 685 N ALA A 55 -2.620 10.162 8.002 1.00 0.00 N ATOM 686 CA ALA A 55 -3.015 11.215 8.929 1.00 0.00 C ATOM 687 C ALA A 55 -4.186 10.773 9.798 1.00 0.00 C ATOM 688 O ALA A 55 -4.264 11.123 10.975 1.00 0.00 O ATOM 689 CB ALA A 55 -3.364 12.486 8.170 1.00 0.00 C ATOM 0 H ALA A 55 -2.754 10.395 7.018 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.170 11.421 9.586 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.657 13.263 8.876 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.496 12.821 7.602 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.190 12.287 7.487 1.00 0.00 H new ATOM 695 N GLN A 56 -5.094 10.002 9.210 1.00 0.00 N ATOM 696 CA GLN A 56 -6.253 9.495 9.935 1.00 0.00 C ATOM 697 C GLN A 56 -5.862 8.369 10.883 1.00 0.00 C ATOM 698 O GLN A 56 -6.422 8.238 11.972 1.00 0.00 O ATOM 699 CB GLN A 56 -7.322 8.999 8.957 1.00 0.00 C ATOM 700 CG GLN A 56 -8.042 10.107 8.208 1.00 0.00 C ATOM 701 CD GLN A 56 -8.997 9.571 7.158 1.00 0.00 C ATOM 702 OE1 GLN A 56 -9.090 8.358 6.946 1.00 0.00 O ATOM 703 NE2 GLN A 56 -9.710 10.471 6.491 1.00 0.00 N ATOM 0 H GLN A 56 -5.050 9.714 8.232 1.00 0.00 H new ATOM 0 HA GLN A 56 -6.659 10.317 10.525 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -6.855 8.331 8.234 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -8.056 8.410 9.507 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -8.595 10.722 8.918 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -7.308 10.755 7.730 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -9.601 11.464 6.699 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -10.366 10.170 5.771 1.00 0.00 H new ATOM 712 N GLU A 57 -4.897 7.559 10.464 1.00 0.00 N ATOM 713 CA GLU A 57 -4.377 6.486 11.304 1.00 0.00 C ATOM 714 C GLU A 57 -3.576 7.043 12.474 1.00 0.00 C ATOM 715 O GLU A 57 -3.474 6.413 13.526 1.00 0.00 O ATOM 716 CB GLU A 57 -3.511 5.532 10.481 1.00 0.00 C ATOM 717 CG GLU A 57 -4.291 4.632 9.533 1.00 0.00 C ATOM 718 CD GLU A 57 -3.371 3.841 8.647 1.00 0.00 C ATOM 719 OE1 GLU A 57 -2.179 3.967 8.798 1.00 0.00 O ATOM 720 OE2 GLU A 57 -3.854 3.026 7.897 1.00 0.00 O ATOM 0 H GLU A 57 -4.458 7.625 9.546 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.228 5.934 11.704 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.797 6.117 9.901 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.933 4.907 11.162 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -4.918 3.951 10.109 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.958 5.238 8.919 1.00 0.00 H new ATOM 727 N GLY A 58 -3.007 8.230 12.283 1.00 0.00 N ATOM 728 CA GLY A 58 -2.197 8.866 13.316 1.00 0.00 C ATOM 729 C GLY A 58 -0.718 8.563 13.119 1.00 0.00 C ATOM 730 O GLY A 58 0.057 8.551 14.077 1.00 0.00 O ATOM 0 H GLY A 58 -3.092 8.770 11.422 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -2.356 9.944 13.295 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -2.515 8.516 14.298 1.00 0.00 H new ATOM 734 N LYS A 59 -0.329 8.320 11.872 1.00 0.00 N ATOM 735 CA LYS A 59 1.062 8.031 11.545 1.00 0.00 C ATOM 736 C LYS A 59 1.827 9.306 11.216 1.00 0.00 C ATOM 737 O LYS A 59 3.013 9.426 11.523 1.00 0.00 O ATOM 738 CB LYS A 59 1.145 7.050 10.374 1.00 0.00 C ATOM 739 CG LYS A 59 0.333 5.775 10.562 1.00 0.00 C ATOM 740 CD LYS A 59 0.833 4.972 11.755 1.00 0.00 C ATOM 741 CE LYS A 59 0.008 3.710 11.958 1.00 0.00 C ATOM 742 NZ LYS A 59 0.456 2.939 13.149 1.00 0.00 N ATOM 0 H LYS A 59 -0.959 8.318 11.070 1.00 0.00 H new ATOM 0 HA LYS A 59 1.522 7.575 12.421 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.804 7.553 9.469 1.00 0.00 H new ATOM 0 HB3 LYS A 59 2.189 6.781 10.215 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -0.717 6.028 10.706 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.394 5.166 9.660 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.879 4.705 11.603 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.788 5.587 12.654 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -1.042 3.978 12.073 1.00 0.00 H new ATOM 0 HE3 LYS A 59 0.081 3.082 11.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -0.131 2.087 13.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.451 2.661 13.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.362 3.529 14.000 1.00 0.00 H new ATOM 756 N ILE A 60 1.142 10.256 10.590 1.00 0.00 N ATOM 757 CA ILE A 60 1.737 11.550 10.277 1.00 0.00 C ATOM 758 C ILE A 60 0.795 12.691 10.638 1.00 0.00 C ATOM 759 O ILE A 60 -0.380 12.469 10.934 1.00 0.00 O ATOM 760 CB ILE A 60 2.108 11.655 8.787 1.00 0.00 C ATOM 761 CG1 ILE A 60 0.852 11.572 7.917 1.00 0.00 C ATOM 762 CG2 ILE A 60 3.097 10.563 8.408 1.00 0.00 C ATOM 763 CD1 ILE A 60 1.112 11.808 6.446 1.00 0.00 C ATOM 0 H ILE A 60 0.173 10.154 10.289 1.00 0.00 H new ATOM 0 HA ILE A 60 2.645 11.631 10.874 1.00 0.00 H new ATOM 0 HB ILE A 60 2.582 12.621 8.614 1.00 0.00 H new ATOM 0 HG12 ILE A 60 0.398 10.589 8.043 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.127 12.305 8.271 1.00 0.00 H new ATOM 0 HG21 ILE A 60 3.349 10.651 7.351 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.002 10.668 9.007 1.00 0.00 H new ATOM 0 HG23 ILE A 60 2.650 9.587 8.594 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.175 11.733 5.894 1.00 0.00 H new ATOM 0 HD12 ILE A 60 1.537 12.802 6.307 1.00 0.00 H new ATOM 0 HD13 ILE A 60 1.812 11.059 6.075 1.00 0.00 H new ATOM 775 N LYS A 61 1.316 13.912 10.613 1.00 0.00 N ATOM 776 CA LYS A 61 0.501 15.099 10.843 1.00 0.00 C ATOM 777 C LYS A 61 0.289 15.881 9.553 1.00 0.00 C ATOM 778 O LYS A 61 1.038 15.722 8.590 1.00 0.00 O ATOM 779 CB LYS A 61 1.145 15.995 11.901 1.00 0.00 C ATOM 780 CG LYS A 61 1.189 15.389 13.297 1.00 0.00 C ATOM 781 CD LYS A 61 1.780 16.363 14.306 1.00 0.00 C ATOM 782 CE LYS A 61 1.740 15.792 15.716 1.00 0.00 C ATOM 783 NZ LYS A 61 2.398 16.695 16.700 1.00 0.00 N ATOM 0 H LYS A 61 2.301 14.106 10.435 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.473 14.769 11.205 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.162 16.232 11.589 1.00 0.00 H new ATOM 0 HB3 LYS A 61 0.598 16.937 11.944 1.00 0.00 H new ATOM 0 HG2 LYS A 61 0.182 15.109 13.606 1.00 0.00 H new ATOM 0 HG3 LYS A 61 1.783 14.475 13.280 1.00 0.00 H new ATOM 0 HD2 LYS A 61 2.810 16.592 14.033 1.00 0.00 H new ATOM 0 HD3 LYS A 61 1.226 17.301 14.276 1.00 0.00 H new ATOM 0 HE2 LYS A 61 0.704 15.627 16.011 1.00 0.00 H new ATOM 0 HE3 LYS A 61 2.234 14.820 15.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 2.349 16.270 17.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 3.394 16.833 16.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 1.911 17.614 16.707 1.00 0.00 H new ATOM 797 N GLU A 62 -0.736 16.726 9.540 1.00 0.00 N ATOM 798 CA GLU A 62 -1.109 17.461 8.338 1.00 0.00 C ATOM 799 C GLU A 62 -1.499 18.896 8.667 1.00 0.00 C ATOM 800 O GLU A 62 -2.004 19.177 9.754 1.00 0.00 O ATOM 801 CB GLU A 62 -2.258 16.755 7.613 1.00 0.00 C ATOM 802 CG GLU A 62 -3.567 16.731 8.387 1.00 0.00 C ATOM 803 CD GLU A 62 -4.648 16.033 7.609 1.00 0.00 C ATOM 804 OE1 GLU A 62 -4.377 15.585 6.522 1.00 0.00 O ATOM 805 OE2 GLU A 62 -5.714 15.847 8.147 1.00 0.00 O ATOM 0 H GLU A 62 -1.324 16.919 10.351 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.240 17.488 7.681 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.425 17.248 6.655 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.959 15.729 7.396 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -3.419 16.226 9.341 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -3.878 17.751 8.611 1.00 0.00 H new ATOM 915 N LYS A 69 -1.874 21.315 0.580 1.00 0.00 N ATOM 916 CA LYS A 69 -1.802 20.624 1.860 1.00 0.00 C ATOM 917 C LYS A 69 -0.386 20.140 2.146 1.00 0.00 C ATOM 918 O LYS A 69 0.284 19.597 1.268 1.00 0.00 O ATOM 919 CB LYS A 69 -2.775 19.445 1.889 1.00 0.00 C ATOM 920 CG LYS A 69 -4.246 19.842 1.863 1.00 0.00 C ATOM 921 CD LYS A 69 -5.150 18.622 1.958 1.00 0.00 C ATOM 922 CE LYS A 69 -6.619 19.018 1.930 1.00 0.00 C ATOM 923 NZ LYS A 69 -7.516 17.835 2.030 1.00 0.00 N ATOM 0 HA LYS A 69 -2.084 21.334 2.637 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -2.570 18.800 1.035 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -2.586 18.856 2.786 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.457 20.519 2.691 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -4.462 20.386 0.944 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -4.938 17.945 1.131 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -4.935 18.079 2.878 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -6.826 19.701 2.754 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -6.832 19.558 1.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -8.507 18.148 2.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -7.337 17.195 1.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -7.332 17.334 2.922 1.00 0.00 H new ATOM 937 N ILE A 70 0.065 20.341 3.380 1.00 0.00 N ATOM 938 CA ILE A 70 1.406 19.932 3.782 1.00 0.00 C ATOM 939 C ILE A 70 1.356 18.750 4.743 1.00 0.00 C ATOM 940 O ILE A 70 0.592 18.755 5.709 1.00 0.00 O ATOM 941 CB ILE A 70 2.174 21.089 4.445 1.00 0.00 C ATOM 942 CG1 ILE A 70 2.158 22.326 3.545 1.00 0.00 C ATOM 943 CG2 ILE A 70 3.604 20.669 4.753 1.00 0.00 C ATOM 944 CD1 ILE A 70 2.796 22.107 2.193 1.00 0.00 C ATOM 0 H ILE A 70 -0.479 20.785 4.120 1.00 0.00 H new ATOM 0 HA ILE A 70 1.930 19.635 2.874 1.00 0.00 H new ATOM 0 HB ILE A 70 1.680 21.341 5.383 1.00 0.00 H new ATOM 0 HG12 ILE A 70 1.126 22.646 3.401 1.00 0.00 H new ATOM 0 HG13 ILE A 70 2.676 23.140 4.053 1.00 0.00 H new ATOM 0 HG21 ILE A 70 4.134 21.498 5.222 1.00 0.00 H new ATOM 0 HG22 ILE A 70 3.595 19.815 5.431 1.00 0.00 H new ATOM 0 HG23 ILE A 70 4.109 20.392 3.828 1.00 0.00 H new ATOM 0 HD11 ILE A 70 2.746 23.029 1.613 1.00 0.00 H new ATOM 0 HD12 ILE A 70 3.839 21.818 2.325 1.00 0.00 H new ATOM 0 HD13 ILE A 70 2.264 21.316 1.664 1.00 0.00 H new ATOM 956 N TYR A 71 2.173 17.739 4.472 1.00 0.00 N ATOM 957 CA TYR A 71 2.218 16.545 5.307 1.00 0.00 C ATOM 958 C TYR A 71 3.623 16.299 5.843 1.00 0.00 C ATOM 959 O TYR A 71 4.610 16.496 5.134 1.00 0.00 O ATOM 960 CB TYR A 71 1.734 15.324 4.522 1.00 0.00 C ATOM 961 CG TYR A 71 0.309 15.437 4.029 1.00 0.00 C ATOM 962 CD1 TYR A 71 0.016 16.082 2.837 1.00 0.00 C ATOM 963 CD2 TYR A 71 -0.740 14.895 4.757 1.00 0.00 C ATOM 964 CE1 TYR A 71 -1.285 16.189 2.383 1.00 0.00 C ATOM 965 CE2 TYR A 71 -2.044 14.994 4.312 1.00 0.00 C ATOM 966 CZ TYR A 71 -2.313 15.642 3.123 1.00 0.00 C ATOM 967 OH TYR A 71 -3.610 15.743 2.676 1.00 0.00 O ATOM 0 H TYR A 71 2.814 17.723 3.679 1.00 0.00 H new ATOM 0 HA TYR A 71 1.553 16.707 6.156 1.00 0.00 H new ATOM 0 HB2 TYR A 71 2.392 15.170 3.667 1.00 0.00 H new ATOM 0 HB3 TYR A 71 1.820 14.440 5.154 1.00 0.00 H new ATOM 0 HD1 TYR A 71 0.818 16.508 2.253 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -0.534 14.387 5.687 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -1.496 16.698 1.454 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -2.849 14.567 4.891 1.00 0.00 H new ATOM 0 HH TYR A 71 -4.142 15.008 3.047 1.00 0.00 H new ATOM 977 N PHE A 72 3.705 15.868 7.097 1.00 0.00 N ATOM 978 CA PHE A 72 4.991 15.617 7.738 1.00 0.00 C ATOM 979 C PHE A 72 4.856 14.601 8.864 1.00 0.00 C ATOM 980 O PHE A 72 3.809 14.504 9.504 1.00 0.00 O ATOM 981 CB PHE A 72 5.583 16.922 8.274 1.00 0.00 C ATOM 982 CG PHE A 72 4.733 17.591 9.316 1.00 0.00 C ATOM 983 CD1 PHE A 72 3.707 18.448 8.949 1.00 0.00 C ATOM 984 CD2 PHE A 72 4.957 17.363 10.665 1.00 0.00 C ATOM 985 CE1 PHE A 72 2.924 19.065 9.905 1.00 0.00 C ATOM 986 CE2 PHE A 72 4.175 17.978 11.625 1.00 0.00 C ATOM 987 CZ PHE A 72 3.158 18.828 11.246 1.00 0.00 C ATOM 0 H PHE A 72 2.896 15.685 7.690 1.00 0.00 H new ATOM 0 HA PHE A 72 5.665 15.204 6.987 1.00 0.00 H new ATOM 0 HB2 PHE A 72 6.566 16.717 8.698 1.00 0.00 H new ATOM 0 HB3 PHE A 72 5.732 17.611 7.443 1.00 0.00 H new ATOM 0 HD1 PHE A 72 3.518 18.636 7.902 1.00 0.00 H new ATOM 0 HD2 PHE A 72 5.751 16.698 10.969 1.00 0.00 H new ATOM 0 HE1 PHE A 72 2.130 19.732 9.605 1.00 0.00 H new ATOM 0 HE2 PHE A 72 4.361 17.792 12.673 1.00 0.00 H new ATOM 0 HZ PHE A 72 2.546 19.307 11.995 1.00 0.00 H new ATOM 997 N ALA A 73 5.923 13.844 9.102 1.00 0.00 N ATOM 998 CA ALA A 73 5.936 12.854 10.172 1.00 0.00 C ATOM 999 C ALA A 73 6.286 13.494 11.509 1.00 0.00 C ATOM 1000 O ALA A 73 7.087 14.425 11.572 1.00 0.00 O ATOM 1001 CB ALA A 73 6.912 11.734 9.845 1.00 0.00 C ATOM 0 H ALA A 73 6.790 13.898 8.567 1.00 0.00 H new ATOM 0 HA ALA A 73 4.934 12.432 10.255 1.00 0.00 H new ATOM 0 HB1 ALA A 73 6.911 11.003 10.653 1.00 0.00 H new ATOM 0 HB2 ALA A 73 6.611 11.249 8.916 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.914 12.147 9.731 1.00 0.00 H new