USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 360 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 27 TYR OH : rot 30:sc= -0.38 USER MOD Set 1.2: A 39 LYS NZ :NH3+ -122:sc= -2.04! (180deg=-7.01!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0692 X(o=-0.069,f=0.43) USER MOD Single : A 5 THR OG1 : rot -14:sc= 0.156! USER MOD Single : A 7 GLN : amide:sc= -0.0162 X(o=-0.016,f=-0.37) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 60:sc= 0.185 USER MOD Single : A 10 TYR OH : rot 167:sc= -0.462 USER MOD Single : A 19 HIS : no HD1:sc= -16.1! C(o=-16!,f=-23!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.512 X(o=-0.51,f=-0.5) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.065 USER MOD Single : A 38 THR OG1 : rot -170:sc= -0.63 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.736 -5.353 -3.624 1.00 3.40 N ATOM 2 CA GLY A 1 7.002 -6.602 -3.730 1.00 0.03 C ATOM 3 C GLY A 1 5.905 -6.505 -4.792 1.00 64.33 C ATOM 4 O GLY A 1 4.950 -5.747 -4.636 1.00 34.11 O ATOM 0 H1 GLY A 1 8.474 -5.445 -2.897 1.00 3.40 H new ATOM 0 H2 GLY A 1 8.177 -5.131 -4.539 1.00 3.40 H new ATOM 0 H3 GLY A 1 7.083 -4.588 -3.360 1.00 3.40 H new ATOM 0 HA2 GLY A 1 7.688 -7.411 -3.983 1.00 0.03 H new ATOM 0 HA3 GLY A 1 6.559 -6.850 -2.766 1.00 0.03 H new ATOM 8 N ILE A 2 6.080 -7.284 -5.850 1.00 22.23 N ATOM 9 CA ILE A 2 5.117 -7.296 -6.938 1.00 5.10 C ATOM 10 C ILE A 2 3.844 -8.009 -6.479 1.00 21.21 C ATOM 11 O ILE A 2 3.855 -9.217 -6.245 1.00 12.44 O ATOM 12 CB ILE A 2 5.740 -7.900 -8.198 1.00 45.01 C ATOM 13 CG1 ILE A 2 5.017 -7.413 -9.455 1.00 52.11 C ATOM 14 CG2 ILE A 2 5.777 -9.427 -8.113 1.00 64.24 C ATOM 15 CD1 ILE A 2 6.001 -7.202 -10.607 1.00 41.23 C ATOM 0 H ILE A 2 6.874 -7.911 -5.977 1.00 22.23 H new ATOM 0 HA ILE A 2 4.833 -6.278 -7.207 1.00 5.10 H new ATOM 0 HB ILE A 2 6.772 -7.556 -8.267 1.00 45.01 H new ATOM 0 HG12 ILE A 2 4.260 -8.140 -9.748 1.00 52.11 H new ATOM 0 HG13 ILE A 2 4.497 -6.479 -9.241 1.00 52.11 H new ATOM 0 HG21 ILE A 2 6.224 -9.831 -9.021 1.00 64.24 H new ATOM 0 HG22 ILE A 2 6.371 -9.729 -7.250 1.00 64.24 H new ATOM 0 HG23 ILE A 2 4.762 -9.810 -8.007 1.00 64.24 H new ATOM 0 HD11 ILE A 2 5.461 -6.856 -11.488 1.00 41.23 H new ATOM 0 HD12 ILE A 2 6.743 -6.457 -10.320 1.00 41.23 H new ATOM 0 HD13 ILE A 2 6.502 -8.143 -10.835 1.00 41.23 H new ATOM 27 N ILE A 3 2.777 -7.232 -6.364 1.00 43.12 N ATOM 28 CA ILE A 3 1.499 -7.774 -5.937 1.00 74.24 C ATOM 29 C ILE A 3 0.371 -6.883 -6.462 1.00 31.10 C ATOM 30 O ILE A 3 0.449 -5.659 -6.371 1.00 12.13 O ATOM 31 CB ILE A 3 1.477 -7.964 -4.419 1.00 51.04 C ATOM 32 CG1 ILE A 3 0.176 -8.632 -3.969 1.00 2.12 C ATOM 33 CG2 ILE A 3 1.720 -6.637 -3.698 1.00 11.05 C ATOM 34 CD1 ILE A 3 0.125 -10.093 -4.421 1.00 11.24 C ATOM 0 H ILE A 3 2.772 -6.231 -6.559 1.00 43.12 H new ATOM 0 HA ILE A 3 1.346 -8.766 -6.361 1.00 74.24 H new ATOM 0 HB ILE A 3 2.293 -8.633 -4.146 1.00 51.04 H new ATOM 0 HG12 ILE A 3 0.093 -8.580 -2.883 1.00 2.12 H new ATOM 0 HG13 ILE A 3 -0.676 -8.090 -4.380 1.00 2.12 H new ATOM 0 HG21 ILE A 3 1.699 -6.799 -2.620 1.00 11.05 H new ATOM 0 HG22 ILE A 3 2.693 -6.239 -3.987 1.00 11.05 H new ATOM 0 HG23 ILE A 3 0.941 -5.926 -3.973 1.00 11.05 H new ATOM 0 HD11 ILE A 3 -0.810 -10.544 -4.088 1.00 11.24 H new ATOM 0 HD12 ILE A 3 0.184 -10.140 -5.508 1.00 11.24 H new ATOM 0 HD13 ILE A 3 0.965 -10.637 -3.989 1.00 11.24 H new ATOM 46 N ASN A 4 -0.651 -7.532 -7.000 1.00 13.02 N ATOM 47 CA ASN A 4 -1.794 -6.814 -7.539 1.00 45.31 C ATOM 48 C ASN A 4 -1.324 -5.886 -8.662 1.00 23.24 C ATOM 49 O ASN A 4 -1.815 -4.766 -8.793 1.00 32.40 O ATOM 50 CB ASN A 4 -2.461 -5.954 -6.464 1.00 31.01 C ATOM 51 CG ASN A 4 -3.928 -5.686 -6.808 1.00 63.52 C ATOM 52 OD1 ASN A 4 -4.259 -4.809 -7.588 1.00 40.22 O ATOM 53 ND2 ASN A 4 -4.785 -6.490 -6.185 1.00 1.44 N ATOM 0 H ASN A 4 -0.712 -8.547 -7.074 1.00 13.02 H new ATOM 0 HA ASN A 4 -2.510 -7.548 -7.909 1.00 45.31 H new ATOM 0 HB2 ASN A 4 -2.396 -6.457 -5.499 1.00 31.01 H new ATOM 0 HB3 ASN A 4 -1.928 -5.008 -6.367 1.00 31.01 H new ATOM 0 HD21 ASN A 4 -5.787 -6.392 -6.349 1.00 1.44 H new ATOM 0 HD22 ASN A 4 -4.440 -7.204 -5.544 1.00 1.44 H new ATOM 60 N THR A 5 -0.378 -6.387 -9.442 1.00 44.14 N ATOM 61 CA THR A 5 0.164 -5.617 -10.549 1.00 61.24 C ATOM 62 C THR A 5 0.624 -6.549 -11.672 1.00 71.13 C ATOM 63 O THR A 5 1.666 -6.322 -12.285 1.00 11.20 O ATOM 64 CB THR A 5 1.282 -4.726 -10.004 1.00 34.15 C ATOM 65 OG1 THR A 5 0.622 -3.875 -9.070 1.00 22.11 O ATOM 66 CG2 THR A 5 1.833 -3.765 -11.059 1.00 34.10 C ATOM 0 H THR A 5 0.027 -7.316 -9.330 1.00 44.14 H new ATOM 0 HA THR A 5 -0.596 -4.974 -10.993 1.00 61.24 H new ATOM 0 HB THR A 5 2.091 -5.350 -9.625 1.00 34.15 H new ATOM 0 HG1 THR A 5 -0.347 -3.928 -9.207 1.00 22.11 H new ATOM 0 HG21 THR A 5 2.623 -3.156 -10.619 1.00 34.10 H new ATOM 0 HG22 THR A 5 2.237 -4.336 -11.895 1.00 34.10 H new ATOM 0 HG23 THR A 5 1.032 -3.117 -11.415 1.00 34.10 H new ATOM 74 N LEU A 6 -0.176 -7.579 -11.908 1.00 51.41 N ATOM 75 CA LEU A 6 0.136 -8.546 -12.947 1.00 34.04 C ATOM 76 C LEU A 6 -0.702 -9.808 -12.730 1.00 50.10 C ATOM 77 O LEU A 6 -0.631 -10.430 -11.671 1.00 61.45 O ATOM 78 CB LEU A 6 1.642 -8.809 -12.999 1.00 71.20 C ATOM 79 CG LEU A 6 2.062 -10.228 -13.390 1.00 13.33 C ATOM 80 CD1 LEU A 6 1.366 -10.670 -14.678 1.00 74.22 C ATOM 81 CD2 LEU A 6 3.584 -10.340 -13.493 1.00 61.11 C ATOM 0 H LEU A 6 -1.039 -7.765 -11.398 1.00 51.41 H new ATOM 0 HA LEU A 6 -0.129 -8.151 -13.928 1.00 34.04 H new ATOM 0 HB2 LEU A 6 2.088 -8.111 -13.707 1.00 71.20 H new ATOM 0 HB3 LEU A 6 2.064 -8.583 -12.020 1.00 71.20 H new ATOM 0 HG LEU A 6 1.742 -10.909 -12.601 1.00 13.33 H new ATOM 0 HD11 LEU A 6 1.682 -11.681 -14.934 1.00 74.22 H new ATOM 0 HD12 LEU A 6 0.286 -10.653 -14.532 1.00 74.22 H new ATOM 0 HD13 LEU A 6 1.634 -9.991 -15.488 1.00 74.22 H new ATOM 0 HD21 LEU A 6 3.856 -11.358 -13.772 1.00 61.11 H new ATOM 0 HD22 LEU A 6 3.949 -9.646 -14.250 1.00 61.11 H new ATOM 0 HD23 LEU A 6 4.033 -10.096 -12.530 1.00 61.11 H new ATOM 93 N GLN A 7 -1.476 -10.148 -13.750 1.00 14.21 N ATOM 94 CA GLN A 7 -2.327 -11.324 -13.684 1.00 63.24 C ATOM 95 C GLN A 7 -2.585 -11.871 -15.090 1.00 34.12 C ATOM 96 O GLN A 7 -2.130 -12.962 -15.429 1.00 21.23 O ATOM 97 CB GLN A 7 -3.641 -11.011 -12.967 1.00 74.23 C ATOM 98 CG GLN A 7 -3.960 -12.076 -11.916 1.00 62.52 C ATOM 99 CD GLN A 7 -3.551 -11.607 -10.519 1.00 21.15 C ATOM 100 OE1 GLN A 7 -2.428 -11.791 -10.077 1.00 74.14 O ATOM 101 NE2 GLN A 7 -4.522 -10.992 -9.849 1.00 4.01 N ATOM 0 H GLN A 7 -1.532 -9.630 -14.627 1.00 14.21 H new ATOM 0 HA GLN A 7 -1.811 -12.090 -13.106 1.00 63.24 H new ATOM 0 HB2 GLN A 7 -3.575 -10.033 -12.490 1.00 74.23 H new ATOM 0 HB3 GLN A 7 -4.452 -10.958 -13.693 1.00 74.23 H new ATOM 0 HG2 GLN A 7 -5.027 -12.299 -11.931 1.00 62.52 H new ATOM 0 HG3 GLN A 7 -3.438 -13.001 -12.160 1.00 62.52 H new ATOM 0 HE21 GLN A 7 -5.440 -10.871 -10.278 1.00 4.01 H new ATOM 0 HE22 GLN A 7 -4.349 -10.642 -8.907 1.00 4.01 H new ATOM 110 N LYS A 8 -3.316 -11.088 -15.870 1.00 2.23 N ATOM 111 CA LYS A 8 -3.641 -11.480 -17.231 1.00 4.13 C ATOM 112 C LYS A 8 -4.680 -10.513 -17.801 1.00 73.20 C ATOM 113 O LYS A 8 -4.343 -9.619 -18.575 1.00 41.02 O ATOM 114 CB LYS A 8 -4.074 -12.947 -17.277 1.00 1.43 C ATOM 115 CG LYS A 8 -5.006 -13.280 -16.110 1.00 53.32 C ATOM 116 CD LYS A 8 -4.581 -14.578 -15.421 1.00 45.15 C ATOM 117 CE LYS A 8 -4.575 -14.415 -13.900 1.00 45.02 C ATOM 118 NZ LYS A 8 -5.410 -15.458 -13.264 1.00 54.40 N ATOM 0 H LYS A 8 -3.692 -10.184 -15.585 1.00 2.23 H new ATOM 0 HA LYS A 8 -2.759 -11.412 -17.868 1.00 4.13 H new ATOM 0 HB2 LYS A 8 -4.580 -13.151 -18.221 1.00 1.43 H new ATOM 0 HB3 LYS A 8 -3.195 -13.591 -17.240 1.00 1.43 H new ATOM 0 HG2 LYS A 8 -4.998 -12.462 -15.389 1.00 53.32 H new ATOM 0 HG3 LYS A 8 -6.029 -13.375 -16.473 1.00 53.32 H new ATOM 0 HD2 LYS A 8 -5.261 -15.382 -15.701 1.00 45.15 H new ATOM 0 HD3 LYS A 8 -3.587 -14.867 -15.763 1.00 45.15 H new ATOM 0 HE2 LYS A 8 -3.553 -14.480 -13.525 1.00 45.02 H new ATOM 0 HE3 LYS A 8 -4.950 -13.427 -13.633 1.00 45.02 H new ATOM 0 HZ1 LYS A 8 -5.395 -15.333 -12.232 1.00 54.40 H new ATOM 0 HZ2 LYS A 8 -6.388 -15.378 -13.608 1.00 54.40 H new ATOM 0 HZ3 LYS A 8 -5.035 -16.398 -13.504 1.00 54.40 H new ATOM 132 N TYR A 9 -5.924 -10.726 -17.396 1.00 42.22 N ATOM 133 CA TYR A 9 -7.015 -9.884 -17.857 1.00 71.43 C ATOM 134 C TYR A 9 -6.582 -8.419 -17.937 1.00 63.12 C ATOM 135 O TYR A 9 -7.112 -7.654 -18.741 1.00 35.11 O ATOM 136 CB TYR A 9 -8.123 -10.020 -16.811 1.00 11.20 C ATOM 137 CG TYR A 9 -7.813 -9.326 -15.483 1.00 51.21 C ATOM 138 CD1 TYR A 9 -6.656 -9.634 -14.797 1.00 20.31 C ATOM 139 CD2 TYR A 9 -8.690 -8.391 -14.972 1.00 35.55 C ATOM 140 CE1 TYR A 9 -6.364 -8.981 -13.547 1.00 72.11 C ATOM 141 CE2 TYR A 9 -8.399 -7.738 -13.722 1.00 23.42 C ATOM 142 CZ TYR A 9 -7.250 -8.065 -13.071 1.00 70.43 C ATOM 143 OH TYR A 9 -6.974 -7.449 -11.891 1.00 15.50 O ATOM 0 H TYR A 9 -6.200 -11.469 -16.754 1.00 42.22 H new ATOM 0 HA TYR A 9 -7.340 -10.188 -18.852 1.00 71.43 H new ATOM 0 HB2 TYR A 9 -9.046 -9.607 -17.218 1.00 11.20 H new ATOM 0 HB3 TYR A 9 -8.303 -11.078 -16.623 1.00 11.20 H new ATOM 0 HD1 TYR A 9 -5.969 -10.365 -15.198 1.00 20.31 H new ATOM 0 HD2 TYR A 9 -9.595 -8.149 -15.510 1.00 35.55 H new ATOM 0 HE1 TYR A 9 -5.462 -9.213 -13.000 1.00 72.11 H new ATOM 0 HE2 TYR A 9 -9.077 -7.005 -13.311 1.00 23.42 H new ATOM 0 HH TYR A 9 -6.129 -6.959 -11.968 1.00 15.50 H new ATOM 153 N TYR A 10 -5.621 -8.072 -17.093 1.00 35.43 N ATOM 154 CA TYR A 10 -5.111 -6.713 -17.058 1.00 2.54 C ATOM 155 C TYR A 10 -3.604 -6.699 -16.793 1.00 62.41 C ATOM 156 O TYR A 10 -3.032 -5.653 -16.493 1.00 43.31 O ATOM 157 CB TYR A 10 -5.827 -6.023 -15.894 1.00 63.24 C ATOM 158 CG TYR A 10 -5.063 -6.084 -14.570 1.00 32.10 C ATOM 159 CD1 TYR A 10 -4.317 -7.201 -14.254 1.00 61.43 C ATOM 160 CD2 TYR A 10 -5.121 -5.022 -13.691 1.00 4.21 C ATOM 161 CE1 TYR A 10 -3.598 -7.259 -13.008 1.00 13.22 C ATOM 162 CE2 TYR A 10 -4.402 -5.079 -12.444 1.00 60.13 C ATOM 163 CZ TYR A 10 -3.676 -6.195 -12.164 1.00 52.23 C ATOM 164 OH TYR A 10 -2.998 -6.249 -10.987 1.00 45.10 O ATOM 0 H TYR A 10 -5.182 -8.709 -16.428 1.00 35.43 H new ATOM 0 HA TYR A 10 -5.285 -6.214 -18.011 1.00 2.54 H new ATOM 0 HB2 TYR A 10 -5.999 -4.979 -16.155 1.00 63.24 H new ATOM 0 HB3 TYR A 10 -6.806 -6.483 -15.759 1.00 63.24 H new ATOM 0 HD1 TYR A 10 -4.272 -8.032 -14.942 1.00 61.43 H new ATOM 0 HD2 TYR A 10 -5.705 -4.148 -13.938 1.00 4.21 H new ATOM 0 HE1 TYR A 10 -3.010 -8.127 -12.749 1.00 13.22 H new ATOM 0 HE2 TYR A 10 -4.438 -4.255 -11.747 1.00 60.13 H new ATOM 0 HH TYR A 10 -2.971 -5.356 -10.584 1.00 45.10 H new ATOM 174 N CYS A 11 -3.004 -7.875 -16.914 1.00 1.50 N ATOM 175 CA CYS A 11 -1.574 -8.011 -16.692 1.00 35.43 C ATOM 176 C CYS A 11 -0.870 -6.822 -17.347 1.00 53.13 C ATOM 177 O CYS A 11 -1.184 -6.457 -18.480 1.00 23.54 O ATOM 178 CB CYS A 11 -1.046 -9.348 -17.217 1.00 2.23 C ATOM 179 SG CYS A 11 0.700 -9.321 -17.763 1.00 44.14 S ATOM 0 H CYS A 11 -3.482 -8.741 -17.163 1.00 1.50 H new ATOM 0 HA CYS A 11 -1.367 -8.008 -15.622 1.00 35.43 H new ATOM 0 HB2 CYS A 11 -1.156 -10.099 -16.434 1.00 2.23 H new ATOM 0 HB3 CYS A 11 -1.669 -9.666 -18.053 1.00 2.23 H new ATOM 184 N ARG A 12 0.068 -6.249 -16.608 1.00 20.45 N ATOM 185 CA ARG A 12 0.819 -5.108 -17.103 1.00 22.51 C ATOM 186 C ARG A 12 0.035 -3.815 -16.872 1.00 34.52 C ATOM 187 O ARG A 12 -0.256 -3.084 -17.817 1.00 75.52 O ATOM 188 CB ARG A 12 1.121 -5.254 -18.596 1.00 10.13 C ATOM 189 CG ARG A 12 2.335 -4.412 -18.994 1.00 53.13 C ATOM 190 CD ARG A 12 3.637 -5.179 -18.754 1.00 12.30 C ATOM 191 NE ARG A 12 4.794 -4.353 -19.166 1.00 12.12 N ATOM 192 CZ ARG A 12 5.102 -4.074 -20.440 1.00 23.14 C ATOM 193 NH1 ARG A 12 4.342 -4.553 -21.433 1.00 72.14 N ATOM 194 NH2 ARG A 12 6.171 -3.316 -20.720 1.00 24.23 N ATOM 0 H ARG A 12 0.325 -6.554 -15.669 1.00 20.45 H new ATOM 0 HA ARG A 12 1.761 -5.068 -16.555 1.00 22.51 H new ATOM 0 HB2 ARG A 12 1.307 -6.302 -18.832 1.00 10.13 H new ATOM 0 HB3 ARG A 12 0.253 -4.945 -19.178 1.00 10.13 H new ATOM 0 HG2 ARG A 12 2.261 -4.135 -20.046 1.00 53.13 H new ATOM 0 HG3 ARG A 12 2.343 -3.486 -18.420 1.00 53.13 H new ATOM 0 HD2 ARG A 12 3.725 -5.442 -17.700 1.00 12.30 H new ATOM 0 HD3 ARG A 12 3.628 -6.113 -19.316 1.00 12.30 H new ATOM 0 HE ARG A 12 5.394 -3.972 -18.435 1.00 12.12 H new ATOM 0 HH11 ARG A 12 3.529 -5.130 -21.220 1.00 72.14 H new ATOM 0 HH12 ARG A 12 4.577 -4.341 -22.403 1.00 72.14 H new ATOM 0 HH21 ARG A 12 6.750 -2.952 -19.963 1.00 24.23 H new ATOM 0 HH22 ARG A 12 6.406 -3.104 -21.690 1.00 24.23 H new ATOM 208 N VAL A 13 -0.285 -3.573 -15.609 1.00 55.22 N ATOM 209 CA VAL A 13 -1.031 -2.381 -15.242 1.00 3.31 C ATOM 210 C VAL A 13 -0.241 -1.140 -15.665 1.00 73.44 C ATOM 211 O VAL A 13 0.979 -1.197 -15.811 1.00 53.51 O ATOM 212 CB VAL A 13 -1.351 -2.404 -13.746 1.00 3.21 C ATOM 213 CG1 VAL A 13 -1.821 -1.030 -13.265 1.00 10.24 C ATOM 214 CG2 VAL A 13 -2.387 -3.482 -13.424 1.00 30.25 C ATOM 0 H VAL A 13 -0.042 -4.182 -14.828 1.00 55.22 H new ATOM 0 HA VAL A 13 -1.987 -2.352 -15.765 1.00 3.31 H new ATOM 0 HB VAL A 13 -0.434 -2.650 -13.211 1.00 3.21 H new ATOM 0 HG11 VAL A 13 -2.042 -1.074 -12.199 1.00 10.24 H new ATOM 0 HG12 VAL A 13 -1.037 -0.294 -13.443 1.00 10.24 H new ATOM 0 HG13 VAL A 13 -2.720 -0.742 -13.810 1.00 10.24 H new ATOM 0 HG21 VAL A 13 -2.597 -3.477 -12.354 1.00 30.25 H new ATOM 0 HG22 VAL A 13 -3.306 -3.280 -13.975 1.00 30.25 H new ATOM 0 HG23 VAL A 13 -1.998 -4.458 -13.713 1.00 30.25 H new ATOM 224 N ARG A 14 -0.970 -0.049 -15.851 1.00 61.40 N ATOM 225 CA ARG A 14 -0.353 1.203 -16.255 1.00 30.31 C ATOM 226 C ARG A 14 0.111 1.120 -17.710 1.00 44.54 C ATOM 227 O ARG A 14 0.296 0.029 -18.246 1.00 22.31 O ATOM 228 CB ARG A 14 0.844 1.540 -15.363 1.00 73.12 C ATOM 229 CG ARG A 14 0.814 3.009 -14.938 1.00 12.31 C ATOM 230 CD ARG A 14 -0.156 3.224 -13.774 1.00 74.34 C ATOM 231 NE ARG A 14 -1.349 3.965 -14.240 1.00 54.53 N ATOM 232 CZ ARG A 14 -2.339 4.377 -13.437 1.00 34.15 C ATOM 233 NH1 ARG A 14 -2.285 4.122 -12.122 1.00 73.52 N ATOM 234 NH2 ARG A 14 -3.384 5.044 -13.947 1.00 64.21 N ATOM 0 H ARG A 14 -1.982 -0.006 -15.729 1.00 61.40 H new ATOM 0 HA ARG A 14 -1.100 1.990 -16.153 1.00 30.31 H new ATOM 0 HB2 ARG A 14 0.835 0.902 -14.479 1.00 73.12 H new ATOM 0 HB3 ARG A 14 1.771 1.331 -15.897 1.00 73.12 H new ATOM 0 HG2 ARG A 14 1.815 3.327 -14.645 1.00 12.31 H new ATOM 0 HG3 ARG A 14 0.517 3.630 -15.783 1.00 12.31 H new ATOM 0 HD2 ARG A 14 -0.455 2.262 -13.357 1.00 74.34 H new ATOM 0 HD3 ARG A 14 0.338 3.778 -12.976 1.00 74.34 H new ATOM 0 HE ARG A 14 -1.422 4.175 -15.235 1.00 54.53 H new ATOM 0 HH11 ARG A 14 -1.490 3.614 -11.733 1.00 73.52 H new ATOM 0 HH12 ARG A 14 -3.039 4.436 -11.510 1.00 73.52 H new ATOM 0 HH21 ARG A 14 -3.426 5.238 -14.947 1.00 64.21 H new ATOM 0 HH22 ARG A 14 -4.137 5.357 -13.335 1.00 64.21 H new ATOM 248 N GLY A 15 0.287 2.289 -18.309 1.00 53.31 N ATOM 249 CA GLY A 15 0.726 2.363 -19.692 1.00 40.32 C ATOM 250 C GLY A 15 -0.153 1.495 -20.594 1.00 73.30 C ATOM 251 O GLY A 15 -1.364 1.412 -20.393 1.00 50.01 O ATOM 0 H GLY A 15 0.133 3.193 -17.861 1.00 53.31 H new ATOM 0 HA2 GLY A 15 0.693 3.398 -20.033 1.00 40.32 H new ATOM 0 HA3 GLY A 15 1.763 2.036 -19.766 1.00 40.32 H new ATOM 255 N ALA A 16 0.490 0.869 -21.569 1.00 20.14 N ATOM 256 CA ALA A 16 -0.218 0.010 -22.502 1.00 34.40 C ATOM 257 C ALA A 16 0.049 -1.454 -22.145 1.00 12.13 C ATOM 258 O ALA A 16 1.157 -1.951 -22.337 1.00 4.03 O ATOM 259 CB ALA A 16 0.208 0.348 -23.932 1.00 32.11 C ATOM 0 H ALA A 16 1.494 0.940 -21.733 1.00 20.14 H new ATOM 0 HA ALA A 16 -1.293 0.175 -22.434 1.00 34.40 H new ATOM 0 HB1 ALA A 16 -0.323 -0.297 -24.632 1.00 32.11 H new ATOM 0 HB2 ALA A 16 -0.030 1.390 -24.146 1.00 32.11 H new ATOM 0 HB3 ALA A 16 1.282 0.192 -24.038 1.00 32.11 H new ATOM 265 N ILE A 17 -0.986 -2.103 -21.631 1.00 41.22 N ATOM 266 CA ILE A 17 -0.877 -3.499 -21.245 1.00 63.43 C ATOM 267 C ILE A 17 -0.775 -4.365 -22.503 1.00 3.02 C ATOM 268 O ILE A 17 -1.371 -4.046 -23.530 1.00 62.03 O ATOM 269 CB ILE A 17 -2.031 -3.892 -20.321 1.00 10.42 C ATOM 270 CG1 ILE A 17 -3.188 -4.500 -21.116 1.00 21.30 C ATOM 271 CG2 ILE A 17 -2.483 -2.701 -19.472 1.00 65.22 C ATOM 272 CD1 ILE A 17 -4.499 -4.408 -20.333 1.00 73.43 C ATOM 0 H ILE A 17 -1.904 -1.687 -21.473 1.00 41.22 H new ATOM 0 HA ILE A 17 0.033 -3.664 -20.668 1.00 63.43 H new ATOM 0 HB ILE A 17 -1.673 -4.660 -19.635 1.00 10.42 H new ATOM 0 HG12 ILE A 17 -3.292 -3.981 -22.069 1.00 21.30 H new ATOM 0 HG13 ILE A 17 -2.969 -5.543 -21.344 1.00 21.30 H new ATOM 0 HG21 ILE A 17 -3.304 -3.007 -18.824 1.00 65.22 H new ATOM 0 HG22 ILE A 17 -1.650 -2.352 -18.862 1.00 65.22 H new ATOM 0 HG23 ILE A 17 -2.817 -1.895 -20.125 1.00 65.22 H new ATOM 0 HD11 ILE A 17 -5.305 -4.847 -20.920 1.00 73.43 H new ATOM 0 HD12 ILE A 17 -4.399 -4.949 -19.392 1.00 73.43 H new ATOM 0 HD13 ILE A 17 -4.728 -3.362 -20.128 1.00 73.43 H new ATOM 284 N CYS A 18 -0.015 -5.443 -22.380 1.00 63.31 N ATOM 285 CA CYS A 18 0.173 -6.357 -23.494 1.00 62.20 C ATOM 286 C CYS A 18 0.794 -5.578 -24.655 1.00 64.20 C ATOM 287 O CYS A 18 0.663 -4.357 -24.729 1.00 20.42 O ATOM 288 CB CYS A 18 -1.138 -7.034 -23.898 1.00 13.12 C ATOM 289 SG CYS A 18 -2.122 -7.695 -22.503 1.00 41.23 S ATOM 0 H CYS A 18 0.478 -5.704 -21.526 1.00 63.31 H new ATOM 0 HA CYS A 18 0.845 -7.162 -23.197 1.00 62.20 H new ATOM 0 HB2 CYS A 18 -1.748 -6.316 -24.446 1.00 13.12 H new ATOM 0 HB3 CYS A 18 -0.913 -7.850 -24.584 1.00 13.12 H new ATOM 294 N HIS A 19 1.458 -6.316 -25.533 1.00 11.00 N ATOM 295 CA HIS A 19 2.100 -5.710 -26.687 1.00 12.51 C ATOM 296 C HIS A 19 1.144 -4.709 -27.339 1.00 11.51 C ATOM 297 O HIS A 19 -0.045 -4.986 -27.487 1.00 71.25 O ATOM 298 CB HIS A 19 2.591 -6.782 -27.662 1.00 14.15 C ATOM 299 CG HIS A 19 3.319 -6.231 -28.865 1.00 33.54 C ATOM 300 ND1 HIS A 19 2.823 -5.189 -29.629 1.00 23.25 N ATOM 301 CD2 HIS A 19 4.509 -6.588 -29.426 1.00 63.51 C ATOM 302 CE1 HIS A 19 3.685 -4.939 -30.604 1.00 35.23 C ATOM 303 NE2 HIS A 19 4.729 -5.808 -30.477 1.00 14.21 N ATOM 0 H HIS A 19 1.565 -7.328 -25.468 1.00 11.00 H new ATOM 0 HA HIS A 19 2.985 -5.160 -26.368 1.00 12.51 H new ATOM 0 HB2 HIS A 19 3.253 -7.466 -27.131 1.00 14.15 H new ATOM 0 HB3 HIS A 19 1.737 -7.367 -28.003 1.00 14.15 H new ATOM 0 HD2 HIS A 19 5.162 -7.373 -29.075 1.00 63.51 H new ATOM 0 HE1 HIS A 19 3.580 -4.180 -31.365 1.00 35.23 H new ATOM 0 HE2 HIS A 19 5.544 -5.851 -31.089 1.00 14.21 H new ATOM 312 N PRO A 20 1.714 -3.534 -27.720 1.00 62.23 N ATOM 313 CA PRO A 20 0.926 -2.490 -28.353 1.00 21.30 C ATOM 314 C PRO A 20 0.608 -2.848 -29.806 1.00 51.12 C ATOM 315 O PRO A 20 1.465 -3.360 -30.525 1.00 53.21 O ATOM 316 CB PRO A 20 1.765 -1.230 -28.221 1.00 40.34 C ATOM 317 CG PRO A 20 3.183 -1.700 -27.939 1.00 73.01 C ATOM 318 CD PRO A 20 3.119 -3.171 -27.560 1.00 40.42 C ATOM 0 HA PRO A 20 -0.048 -2.355 -27.883 1.00 21.30 H new ATOM 0 HB2 PRO A 20 1.725 -0.637 -29.135 1.00 40.34 H new ATOM 0 HB3 PRO A 20 1.395 -0.598 -27.414 1.00 40.34 H new ATOM 0 HG2 PRO A 20 3.814 -1.559 -28.817 1.00 73.01 H new ATOM 0 HG3 PRO A 20 3.625 -1.116 -27.132 1.00 73.01 H new ATOM 0 HD2 PRO A 20 3.760 -3.774 -28.204 1.00 40.42 H new ATOM 0 HD3 PRO A 20 3.455 -3.331 -26.536 1.00 40.42 H new ATOM 326 N VAL A 21 -0.626 -2.564 -30.195 1.00 53.24 N ATOM 327 CA VAL A 21 -1.068 -2.849 -31.550 1.00 12.11 C ATOM 328 C VAL A 21 -1.479 -4.319 -31.649 1.00 35.32 C ATOM 329 O VAL A 21 -2.600 -4.628 -32.050 1.00 34.41 O ATOM 330 CB VAL A 21 0.026 -2.466 -32.549 1.00 14.32 C ATOM 331 CG1 VAL A 21 -0.557 -2.261 -33.948 1.00 73.14 C ATOM 332 CG2 VAL A 21 0.782 -1.220 -32.082 1.00 61.33 C ATOM 0 H VAL A 21 -1.334 -2.139 -29.596 1.00 53.24 H new ATOM 0 HA VAL A 21 -1.943 -2.249 -31.800 1.00 12.11 H new ATOM 0 HB VAL A 21 0.737 -3.290 -32.600 1.00 14.32 H new ATOM 0 HG11 VAL A 21 0.241 -1.990 -34.639 1.00 73.14 H new ATOM 0 HG12 VAL A 21 -1.029 -3.184 -34.284 1.00 73.14 H new ATOM 0 HG13 VAL A 21 -1.299 -1.463 -33.920 1.00 73.14 H new ATOM 0 HG21 VAL A 21 1.554 -0.969 -32.809 1.00 61.33 H new ATOM 0 HG22 VAL A 21 0.086 -0.386 -31.989 1.00 61.33 H new ATOM 0 HG23 VAL A 21 1.245 -1.416 -31.115 1.00 61.33 H new ATOM 342 N PHE A 22 -0.550 -5.187 -31.276 1.00 51.11 N ATOM 343 CA PHE A 22 -0.802 -6.617 -31.318 1.00 21.43 C ATOM 344 C PHE A 22 0.261 -7.384 -30.528 1.00 35.42 C ATOM 345 O PHE A 22 1.103 -6.781 -29.866 1.00 3.41 O ATOM 346 CB PHE A 22 -0.733 -7.041 -32.786 1.00 74.02 C ATOM 347 CG PHE A 22 0.683 -7.341 -33.282 1.00 33.22 C ATOM 348 CD1 PHE A 22 1.751 -6.738 -32.694 1.00 71.04 C ATOM 349 CD2 PHE A 22 0.873 -8.211 -34.310 1.00 23.14 C ATOM 350 CE1 PHE A 22 3.065 -7.017 -33.154 1.00 40.43 C ATOM 351 CE2 PHE A 22 2.188 -8.490 -34.770 1.00 14.34 C ATOM 352 CZ PHE A 22 3.256 -7.886 -34.182 1.00 73.52 C ATOM 0 H PHE A 22 0.379 -4.927 -30.943 1.00 51.11 H new ATOM 0 HA PHE A 22 -1.774 -6.836 -30.877 1.00 21.43 H new ATOM 0 HB2 PHE A 22 -1.351 -7.927 -32.927 1.00 74.02 H new ATOM 0 HB3 PHE A 22 -1.163 -6.251 -33.402 1.00 74.02 H new ATOM 0 HD1 PHE A 22 1.600 -6.047 -31.878 1.00 71.04 H new ATOM 0 HD2 PHE A 22 0.025 -8.690 -34.776 1.00 23.14 H new ATOM 0 HE1 PHE A 22 3.913 -6.539 -32.687 1.00 40.43 H new ATOM 0 HE2 PHE A 22 2.340 -9.181 -35.586 1.00 14.34 H new ATOM 0 HZ PHE A 22 4.256 -8.097 -34.532 1.00 73.52 H new ATOM 362 N CYS A 23 0.186 -8.704 -30.624 1.00 14.35 N ATOM 363 CA CYS A 23 1.130 -9.560 -29.926 1.00 44.52 C ATOM 364 C CYS A 23 1.811 -10.463 -30.956 1.00 71.22 C ATOM 365 O CYS A 23 1.142 -11.083 -31.782 1.00 1.40 O ATOM 366 CB CYS A 23 0.451 -10.367 -28.819 1.00 30.44 C ATOM 367 SG CYS A 23 1.582 -10.999 -27.526 1.00 14.35 S ATOM 0 H CYS A 23 -0.514 -9.201 -31.175 1.00 14.35 H new ATOM 0 HA CYS A 23 1.881 -8.947 -29.428 1.00 44.52 H new ATOM 0 HB2 CYS A 23 -0.306 -9.742 -28.346 1.00 30.44 H new ATOM 0 HB3 CYS A 23 -0.069 -11.211 -29.271 1.00 30.44 H new ATOM 372 N PRO A 24 3.167 -10.511 -30.872 1.00 24.13 N ATOM 373 CA PRO A 24 3.946 -11.329 -31.786 1.00 52.35 C ATOM 374 C PRO A 24 3.836 -12.811 -31.425 1.00 63.54 C ATOM 375 O PRO A 24 2.825 -13.248 -30.878 1.00 11.30 O ATOM 376 CB PRO A 24 5.365 -10.795 -31.681 1.00 0.22 C ATOM 377 CG PRO A 24 5.421 -10.014 -30.378 1.00 32.23 C ATOM 378 CD PRO A 24 3.993 -9.791 -29.907 1.00 20.04 C ATOM 0 HA PRO A 24 3.588 -11.269 -32.814 1.00 52.35 H new ATOM 0 HB2 PRO A 24 6.090 -11.609 -31.680 1.00 0.22 H new ATOM 0 HB3 PRO A 24 5.606 -10.156 -32.530 1.00 0.22 H new ATOM 0 HG2 PRO A 24 5.989 -10.564 -29.628 1.00 32.23 H new ATOM 0 HG3 PRO A 24 5.928 -9.060 -30.526 1.00 32.23 H new ATOM 0 HD2 PRO A 24 3.845 -10.173 -28.897 1.00 20.04 H new ATOM 0 HD3 PRO A 24 3.744 -8.730 -29.887 1.00 20.04 H new ATOM 386 N ARG A 25 4.892 -13.545 -31.747 1.00 33.34 N ATOM 387 CA ARG A 25 4.927 -14.970 -31.463 1.00 11.02 C ATOM 388 C ARG A 25 6.275 -15.356 -30.850 1.00 53.02 C ATOM 389 O ARG A 25 7.273 -14.666 -31.052 1.00 71.25 O ATOM 390 CB ARG A 25 4.698 -15.790 -32.734 1.00 24.52 C ATOM 391 CG ARG A 25 3.250 -16.274 -32.821 1.00 35.20 C ATOM 392 CD ARG A 25 3.161 -17.608 -33.566 1.00 14.13 C ATOM 393 NE ARG A 25 2.255 -18.530 -32.846 1.00 34.34 N ATOM 394 CZ ARG A 25 0.933 -18.344 -32.726 1.00 1.02 C ATOM 395 NH1 ARG A 25 0.355 -17.268 -33.277 1.00 64.25 N ATOM 396 NH2 ARG A 25 0.189 -19.234 -32.054 1.00 42.41 N ATOM 0 H ARG A 25 5.729 -13.180 -32.201 1.00 33.34 H new ATOM 0 HA ARG A 25 4.127 -15.187 -30.755 1.00 11.02 H new ATOM 0 HB2 ARG A 25 4.936 -15.185 -33.609 1.00 24.52 H new ATOM 0 HB3 ARG A 25 5.373 -16.646 -32.745 1.00 24.52 H new ATOM 0 HG2 ARG A 25 2.839 -16.386 -31.818 1.00 35.20 H new ATOM 0 HG3 ARG A 25 2.643 -15.527 -33.332 1.00 35.20 H new ATOM 0 HD2 ARG A 25 2.796 -17.444 -34.580 1.00 14.13 H new ATOM 0 HD3 ARG A 25 4.152 -18.053 -33.652 1.00 14.13 H new ATOM 0 HE ARG A 25 2.662 -19.359 -32.414 1.00 34.34 H new ATOM 0 HH11 ARG A 25 0.921 -16.590 -33.788 1.00 64.25 H new ATOM 0 HH12 ARG A 25 -0.651 -17.127 -33.186 1.00 64.25 H new ATOM 0 HH21 ARG A 25 0.629 -20.053 -31.634 1.00 42.41 H new ATOM 0 HH22 ARG A 25 -0.817 -19.092 -31.963 1.00 42.41 H new ATOM 410 N ARG A 26 6.260 -16.457 -30.114 1.00 22.14 N ATOM 411 CA ARG A 26 7.469 -16.943 -29.470 1.00 60.12 C ATOM 412 C ARG A 26 7.766 -16.125 -28.212 1.00 22.12 C ATOM 413 O ARG A 26 8.540 -16.553 -27.357 1.00 65.23 O ATOM 414 CB ARG A 26 8.668 -16.862 -30.417 1.00 73.45 C ATOM 415 CG ARG A 26 9.469 -18.166 -30.401 1.00 13.14 C ATOM 416 CD ARG A 26 9.085 -19.061 -31.581 1.00 15.14 C ATOM 417 NE ARG A 26 8.993 -20.470 -31.138 1.00 62.22 N ATOM 418 CZ ARG A 26 8.595 -21.480 -31.924 1.00 11.11 C ATOM 419 NH1 ARG A 26 8.249 -21.242 -33.196 1.00 74.33 N ATOM 420 NH2 ARG A 26 8.543 -22.727 -31.437 1.00 72.41 N ATOM 0 H ARG A 26 5.430 -17.027 -29.949 1.00 22.14 H new ATOM 0 HA ARG A 26 7.304 -17.986 -29.199 1.00 60.12 H new ATOM 0 HB2 ARG A 26 8.322 -16.656 -31.430 1.00 73.45 H new ATOM 0 HB3 ARG A 26 9.311 -16.032 -30.125 1.00 73.45 H new ATOM 0 HG2 ARG A 26 10.535 -17.942 -30.442 1.00 13.14 H new ATOM 0 HG3 ARG A 26 9.290 -18.695 -29.465 1.00 13.14 H new ATOM 0 HD2 ARG A 26 8.130 -18.739 -31.997 1.00 15.14 H new ATOM 0 HD3 ARG A 26 9.826 -18.968 -32.375 1.00 15.14 H new ATOM 0 HE ARG A 26 9.248 -20.686 -30.174 1.00 62.22 H new ATOM 0 HH11 ARG A 26 8.289 -20.292 -33.566 1.00 74.33 H new ATOM 0 HH12 ARG A 26 7.946 -22.010 -33.794 1.00 74.33 H new ATOM 0 HH21 ARG A 26 8.806 -22.908 -30.468 1.00 72.41 H new ATOM 0 HH22 ARG A 26 8.240 -23.496 -32.035 1.00 72.41 H new ATOM 434 N TYR A 27 7.135 -14.963 -28.138 1.00 1.53 N ATOM 435 CA TYR A 27 7.322 -14.081 -26.998 1.00 42.30 C ATOM 436 C TYR A 27 7.399 -14.878 -25.695 1.00 24.24 C ATOM 437 O TYR A 27 8.466 -15.367 -25.324 1.00 74.10 O ATOM 438 CB TYR A 27 6.088 -13.177 -26.957 1.00 21.31 C ATOM 439 CG TYR A 27 4.814 -13.839 -27.486 1.00 23.54 C ATOM 440 CD1 TYR A 27 4.673 -15.211 -27.425 1.00 1.12 C ATOM 441 CD2 TYR A 27 3.806 -13.065 -28.023 1.00 62.25 C ATOM 442 CE1 TYR A 27 3.474 -15.834 -27.922 1.00 62.14 C ATOM 443 CE2 TYR A 27 2.607 -13.688 -28.521 1.00 62.41 C ATOM 444 CZ TYR A 27 2.500 -15.042 -28.446 1.00 64.11 C ATOM 445 OH TYR A 27 1.368 -15.631 -28.916 1.00 40.31 O ATOM 0 H TYR A 27 6.494 -14.611 -28.849 1.00 1.53 H new ATOM 0 HA TYR A 27 8.250 -13.518 -27.097 1.00 42.30 H new ATOM 0 HB2 TYR A 27 5.919 -12.857 -25.929 1.00 21.31 H new ATOM 0 HB3 TYR A 27 6.288 -12.279 -27.542 1.00 21.31 H new ATOM 0 HD1 TYR A 27 5.462 -15.817 -27.005 1.00 1.12 H new ATOM 0 HD2 TYR A 27 3.916 -11.992 -28.070 1.00 62.25 H new ATOM 0 HE1 TYR A 27 3.351 -16.906 -27.880 1.00 62.14 H new ATOM 0 HE2 TYR A 27 1.811 -13.094 -28.944 1.00 62.41 H new ATOM 0 HH TYR A 27 1.193 -16.453 -28.412 1.00 40.31 H new ATOM 455 N LYS A 28 6.255 -14.985 -25.035 1.00 4.22 N ATOM 456 CA LYS A 28 6.180 -15.715 -23.781 1.00 1.45 C ATOM 457 C LYS A 28 4.953 -15.246 -22.996 1.00 72.40 C ATOM 458 O LYS A 28 5.067 -14.418 -22.094 1.00 41.00 O ATOM 459 CB LYS A 28 7.492 -15.584 -23.005 1.00 4.11 C ATOM 460 CG LYS A 28 7.275 -15.841 -21.512 1.00 62.44 C ATOM 461 CD LYS A 28 7.450 -14.555 -20.703 1.00 4.01 C ATOM 462 CE LYS A 28 8.932 -14.224 -20.514 1.00 1.32 C ATOM 463 NZ LYS A 28 9.483 -14.956 -19.352 1.00 34.15 N ATOM 0 H LYS A 28 5.373 -14.578 -25.345 1.00 4.22 H new ATOM 0 HA LYS A 28 6.052 -16.781 -23.968 1.00 1.45 H new ATOM 0 HB2 LYS A 28 8.223 -16.292 -23.397 1.00 4.11 H new ATOM 0 HB3 LYS A 28 7.906 -14.586 -23.149 1.00 4.11 H new ATOM 0 HG2 LYS A 28 6.275 -16.243 -21.350 1.00 62.44 H new ATOM 0 HG3 LYS A 28 7.982 -16.594 -21.162 1.00 62.44 H new ATOM 0 HD2 LYS A 28 6.951 -13.730 -21.212 1.00 4.01 H new ATOM 0 HD3 LYS A 28 6.971 -14.665 -19.730 1.00 4.01 H new ATOM 0 HE2 LYS A 28 9.487 -14.488 -21.414 1.00 1.32 H new ATOM 0 HE3 LYS A 28 9.055 -13.151 -20.367 1.00 1.32 H new ATOM 0 HZ1 LYS A 28 10.489 -14.720 -19.238 1.00 34.15 H new ATOM 0 HZ2 LYS A 28 8.964 -14.684 -18.493 1.00 34.15 H new ATOM 0 HZ3 LYS A 28 9.383 -15.979 -19.507 1.00 34.15 H new ATOM 477 N GLN A 29 3.807 -15.797 -23.368 1.00 73.22 N ATOM 478 CA GLN A 29 2.559 -15.446 -22.711 1.00 24.43 C ATOM 479 C GLN A 29 2.798 -15.189 -21.222 1.00 4.14 C ATOM 480 O GLN A 29 3.250 -16.076 -20.499 1.00 62.23 O ATOM 481 CB GLN A 29 1.506 -16.536 -22.916 1.00 74.34 C ATOM 482 CG GLN A 29 0.105 -15.931 -23.030 1.00 42.33 C ATOM 483 CD GLN A 29 -0.839 -16.532 -21.987 1.00 3.00 C ATOM 484 OE1 GLN A 29 -0.561 -16.552 -20.799 1.00 40.11 O ATOM 485 NE2 GLN A 29 -1.967 -17.020 -22.495 1.00 41.53 N ATOM 0 H GLN A 29 3.716 -16.484 -24.116 1.00 73.22 H new ATOM 0 HA GLN A 29 2.179 -14.530 -23.162 1.00 24.43 H new ATOM 0 HB2 GLN A 29 1.736 -17.103 -23.818 1.00 74.34 H new ATOM 0 HB3 GLN A 29 1.536 -17.237 -22.082 1.00 74.34 H new ATOM 0 HG2 GLN A 29 0.160 -14.851 -22.896 1.00 42.33 H new ATOM 0 HG3 GLN A 29 -0.291 -16.109 -24.030 1.00 42.33 H new ATOM 0 HE21 GLN A 29 -2.137 -16.971 -23.500 1.00 41.53 H new ATOM 0 HE22 GLN A 29 -2.662 -17.443 -21.880 1.00 41.53 H new ATOM 494 N ILE A 30 2.485 -13.970 -20.806 1.00 74.55 N ATOM 495 CA ILE A 30 2.660 -13.585 -19.416 1.00 74.14 C ATOM 496 C ILE A 30 1.294 -13.269 -18.804 1.00 11.44 C ATOM 497 O ILE A 30 1.050 -13.565 -17.635 1.00 3.21 O ATOM 498 CB ILE A 30 3.666 -12.439 -19.301 1.00 2.41 C ATOM 499 CG1 ILE A 30 4.934 -12.739 -20.103 1.00 22.44 C ATOM 500 CG2 ILE A 30 3.975 -12.126 -17.835 1.00 42.14 C ATOM 501 CD1 ILE A 30 6.099 -11.864 -19.635 1.00 52.14 C ATOM 0 H ILE A 30 2.111 -13.236 -21.408 1.00 74.55 H new ATOM 0 HA ILE A 30 3.084 -14.409 -18.842 1.00 74.14 H new ATOM 0 HB ILE A 30 3.216 -11.545 -19.733 1.00 2.41 H new ATOM 0 HG12 ILE A 30 5.198 -13.791 -19.993 1.00 22.44 H new ATOM 0 HG13 ILE A 30 4.748 -12.566 -21.163 1.00 22.44 H new ATOM 0 HG21 ILE A 30 4.693 -11.308 -17.781 1.00 42.14 H new ATOM 0 HG22 ILE A 30 3.057 -11.838 -17.323 1.00 42.14 H new ATOM 0 HG23 ILE A 30 4.396 -13.010 -17.355 1.00 42.14 H new ATOM 0 HD11 ILE A 30 6.988 -12.097 -20.221 1.00 52.14 H new ATOM 0 HD12 ILE A 30 5.842 -10.813 -19.769 1.00 52.14 H new ATOM 0 HD13 ILE A 30 6.299 -12.057 -18.581 1.00 52.14 H new ATOM 513 N GLY A 31 0.439 -12.671 -19.620 1.00 52.12 N ATOM 514 CA GLY A 31 -0.896 -12.311 -19.173 1.00 51.01 C ATOM 515 C GLY A 31 -1.698 -11.665 -20.305 1.00 2.32 C ATOM 516 O GLY A 31 -1.434 -10.525 -20.685 1.00 65.34 O ATOM 0 H GLY A 31 0.645 -12.427 -20.589 1.00 52.12 H new ATOM 0 HA2 GLY A 31 -1.416 -13.200 -18.816 1.00 51.01 H new ATOM 0 HA3 GLY A 31 -0.828 -11.622 -18.331 1.00 51.01 H new ATOM 520 N THR A 32 -2.661 -12.420 -20.811 1.00 32.52 N ATOM 521 CA THR A 32 -3.503 -11.936 -21.891 1.00 51.43 C ATOM 522 C THR A 32 -4.518 -10.921 -21.362 1.00 15.00 C ATOM 523 O THR A 32 -5.089 -11.110 -20.289 1.00 30.32 O ATOM 524 CB THR A 32 -4.150 -13.147 -22.567 1.00 2.34 C ATOM 525 OG1 THR A 32 -4.684 -13.904 -21.484 1.00 53.50 O ATOM 526 CG2 THR A 32 -3.119 -14.082 -23.202 1.00 74.23 C ATOM 0 H THR A 32 -2.877 -13.365 -20.493 1.00 32.52 H new ATOM 0 HA THR A 32 -2.917 -11.403 -22.640 1.00 51.43 H new ATOM 0 HB THR A 32 -4.850 -12.807 -23.330 1.00 2.34 H new ATOM 0 HG1 THR A 32 -5.124 -14.708 -21.832 1.00 53.50 H new ATOM 0 HG21 THR A 32 -3.630 -14.925 -23.668 1.00 74.23 H new ATOM 0 HG22 THR A 32 -2.552 -13.539 -23.958 1.00 74.23 H new ATOM 0 HG23 THR A 32 -2.439 -14.450 -22.433 1.00 74.23 H new ATOM 534 N CYS A 33 -4.713 -9.866 -22.139 1.00 51.04 N ATOM 535 CA CYS A 33 -5.650 -8.821 -21.762 1.00 62.04 C ATOM 536 C CYS A 33 -6.869 -8.914 -22.682 1.00 31.22 C ATOM 537 O CYS A 33 -6.791 -9.491 -23.766 1.00 10.43 O ATOM 538 CB CYS A 33 -5.002 -7.436 -21.812 1.00 41.11 C ATOM 539 SG CYS A 33 -4.014 -7.104 -23.316 1.00 71.35 S ATOM 0 H CYS A 33 -4.238 -9.712 -23.028 1.00 51.04 H new ATOM 0 HA CYS A 33 -5.964 -8.966 -20.728 1.00 62.04 H new ATOM 0 HB2 CYS A 33 -5.785 -6.681 -21.735 1.00 41.11 H new ATOM 0 HB3 CYS A 33 -4.359 -7.319 -20.939 1.00 41.11 H new ATOM 544 N GLY A 34 -7.967 -8.338 -22.215 1.00 74.44 N ATOM 545 CA GLY A 34 -9.202 -8.349 -22.982 1.00 65.33 C ATOM 546 C GLY A 34 -8.916 -8.253 -24.482 1.00 62.34 C ATOM 547 O GLY A 34 -9.478 -9.008 -25.275 1.00 22.25 O ATOM 0 H GLY A 34 -8.028 -7.861 -21.316 1.00 74.44 H new ATOM 0 HA2 GLY A 34 -9.757 -9.263 -22.772 1.00 65.33 H new ATOM 0 HA3 GLY A 34 -9.833 -7.515 -22.674 1.00 65.33 H new ATOM 551 N LEU A 35 -8.043 -7.319 -24.827 1.00 45.44 N ATOM 552 CA LEU A 35 -7.675 -7.114 -26.218 1.00 74.23 C ATOM 553 C LEU A 35 -7.533 -8.472 -26.909 1.00 30.14 C ATOM 554 O LEU A 35 -6.715 -9.296 -26.502 1.00 73.34 O ATOM 555 CB LEU A 35 -6.425 -6.239 -26.319 1.00 44.22 C ATOM 556 CG LEU A 35 -6.665 -4.729 -26.368 1.00 50.41 C ATOM 557 CD1 LEU A 35 -6.422 -4.090 -24.999 1.00 61.22 C ATOM 558 CD2 LEU A 35 -5.821 -4.074 -27.464 1.00 30.23 C ATOM 0 H LEU A 35 -7.579 -6.695 -24.167 1.00 45.44 H new ATOM 0 HA LEU A 35 -8.460 -6.569 -26.743 1.00 74.23 H new ATOM 0 HB2 LEU A 35 -5.783 -6.457 -25.465 1.00 44.22 H new ATOM 0 HB3 LEU A 35 -5.874 -6.529 -27.214 1.00 44.22 H new ATOM 0 HG LEU A 35 -7.711 -4.558 -26.622 1.00 50.41 H new ATOM 0 HD11 LEU A 35 -6.600 -3.016 -25.062 1.00 61.22 H new ATOM 0 HD12 LEU A 35 -7.101 -4.528 -24.267 1.00 61.22 H new ATOM 0 HD13 LEU A 35 -5.392 -4.270 -24.691 1.00 61.22 H new ATOM 0 HD21 LEU A 35 -6.011 -3.001 -27.477 1.00 30.23 H new ATOM 0 HD22 LEU A 35 -4.764 -4.253 -27.265 1.00 30.23 H new ATOM 0 HD23 LEU A 35 -6.086 -4.501 -28.431 1.00 30.23 H new ATOM 570 N PRO A 36 -8.363 -8.668 -27.968 1.00 60.20 N ATOM 571 CA PRO A 36 -8.337 -9.912 -28.719 1.00 34.04 C ATOM 572 C PRO A 36 -7.107 -9.980 -29.626 1.00 11.04 C ATOM 573 O PRO A 36 -7.130 -9.477 -30.748 1.00 74.40 O ATOM 574 CB PRO A 36 -9.647 -9.933 -29.491 1.00 5.43 C ATOM 575 CG PRO A 36 -10.143 -8.496 -29.508 1.00 10.04 C ATOM 576 CD PRO A 36 -9.344 -7.715 -28.477 1.00 51.55 C ATOM 0 HA PRO A 36 -8.254 -10.789 -28.077 1.00 34.04 H new ATOM 0 HB2 PRO A 36 -9.498 -10.307 -30.504 1.00 5.43 H new ATOM 0 HB3 PRO A 36 -10.372 -10.591 -29.012 1.00 5.43 H new ATOM 0 HG2 PRO A 36 -10.017 -8.060 -30.499 1.00 10.04 H new ATOM 0 HG3 PRO A 36 -11.207 -8.457 -29.276 1.00 10.04 H new ATOM 0 HD2 PRO A 36 -8.858 -6.849 -28.926 1.00 51.55 H new ATOM 0 HD3 PRO A 36 -9.985 -7.342 -27.678 1.00 51.55 H new ATOM 584 N GLY A 37 -6.062 -10.606 -29.105 1.00 43.12 N ATOM 585 CA GLY A 37 -4.824 -10.746 -29.854 1.00 74.21 C ATOM 586 C GLY A 37 -3.694 -9.950 -29.199 1.00 42.14 C ATOM 587 O GLY A 37 -2.617 -9.804 -29.776 1.00 74.25 O ATOM 0 H GLY A 37 -6.047 -11.022 -28.174 1.00 43.12 H new ATOM 0 HA2 GLY A 37 -4.546 -11.799 -29.911 1.00 74.21 H new ATOM 0 HA3 GLY A 37 -4.972 -10.399 -30.877 1.00 74.21 H new ATOM 591 N THR A 38 -3.977 -9.455 -28.003 1.00 70.52 N ATOM 592 CA THR A 38 -2.997 -8.678 -27.264 1.00 14.32 C ATOM 593 C THR A 38 -2.800 -9.261 -25.864 1.00 22.54 C ATOM 594 O THR A 38 -3.716 -9.240 -25.043 1.00 70.02 O ATOM 595 CB THR A 38 -3.461 -7.220 -27.254 1.00 42.45 C ATOM 596 OG1 THR A 38 -4.090 -7.047 -28.521 1.00 75.41 O ATOM 597 CG2 THR A 38 -2.291 -6.233 -27.282 1.00 75.35 C ATOM 0 H THR A 38 -4.871 -9.577 -27.528 1.00 70.52 H new ATOM 0 HA THR A 38 -2.018 -8.720 -27.741 1.00 14.32 H new ATOM 0 HB THR A 38 -4.068 -7.039 -26.367 1.00 42.45 H new ATOM 0 HG1 THR A 38 -4.279 -6.096 -28.665 1.00 75.41 H new ATOM 0 HG21 THR A 38 -2.675 -5.213 -27.274 1.00 75.35 H new ATOM 0 HG22 THR A 38 -1.661 -6.391 -26.407 1.00 75.35 H new ATOM 0 HG23 THR A 38 -1.703 -6.392 -28.186 1.00 75.35 H new ATOM 605 N LYS A 39 -1.598 -9.769 -25.633 1.00 60.32 N ATOM 606 CA LYS A 39 -1.268 -10.358 -24.346 1.00 74.03 C ATOM 607 C LYS A 39 0.105 -9.855 -23.897 1.00 13.43 C ATOM 608 O LYS A 39 0.846 -9.273 -24.687 1.00 51.14 O ATOM 609 CB LYS A 39 -1.373 -11.883 -24.412 1.00 70.01 C ATOM 610 CG LYS A 39 -0.729 -12.422 -25.691 1.00 24.12 C ATOM 611 CD LYS A 39 0.539 -13.218 -25.373 1.00 1.54 C ATOM 612 CE LYS A 39 0.609 -14.496 -26.211 1.00 3.42 C ATOM 613 NZ LYS A 39 1.830 -15.265 -25.882 1.00 3.40 N ATOM 0 H LYS A 39 -0.840 -9.785 -26.316 1.00 60.32 H new ATOM 0 HA LYS A 39 -1.986 -10.045 -23.588 1.00 74.03 H new ATOM 0 HB2 LYS A 39 -0.885 -12.323 -23.542 1.00 70.01 H new ATOM 0 HB3 LYS A 39 -2.421 -12.181 -24.375 1.00 70.01 H new ATOM 0 HG2 LYS A 39 -1.439 -13.058 -26.220 1.00 24.12 H new ATOM 0 HG3 LYS A 39 -0.486 -11.594 -26.357 1.00 24.12 H new ATOM 0 HD2 LYS A 39 1.417 -12.603 -25.568 1.00 1.54 H new ATOM 0 HD3 LYS A 39 0.557 -13.472 -24.313 1.00 1.54 H new ATOM 0 HE2 LYS A 39 -0.274 -15.108 -26.026 1.00 3.42 H new ATOM 0 HE3 LYS A 39 0.606 -14.243 -27.271 1.00 3.42 H new ATOM 0 HZ1 LYS A 39 2.399 -15.398 -26.742 1.00 3.40 H new ATOM 0 HZ2 LYS A 39 2.388 -14.745 -25.175 1.00 3.40 H new ATOM 0 HZ3 LYS A 39 1.562 -16.193 -25.497 1.00 3.40 H new ATOM 627 N CYS A 40 0.402 -10.097 -22.629 1.00 2.24 N ATOM 628 CA CYS A 40 1.673 -9.675 -22.064 1.00 62.34 C ATOM 629 C CYS A 40 2.773 -10.575 -22.633 1.00 12.45 C ATOM 630 O CYS A 40 3.076 -11.623 -22.066 1.00 25.31 O ATOM 631 CB CYS A 40 1.649 -9.700 -20.535 1.00 21.23 C ATOM 632 SG CYS A 40 0.393 -8.612 -19.769 1.00 50.43 S ATOM 0 H CYS A 40 -0.215 -10.580 -21.976 1.00 2.24 H new ATOM 0 HA CYS A 40 1.872 -8.640 -22.341 1.00 62.34 H new ATOM 0 HB2 CYS A 40 1.472 -10.724 -20.205 1.00 21.23 H new ATOM 0 HB3 CYS A 40 2.633 -9.412 -20.165 1.00 21.23 H new ATOM 637 N CYS A 41 3.340 -10.131 -23.745 1.00 74.40 N ATOM 638 CA CYS A 41 4.399 -10.883 -24.396 1.00 61.11 C ATOM 639 C CYS A 41 5.707 -10.106 -24.237 1.00 42.21 C ATOM 640 O CYS A 41 5.692 -8.889 -24.059 1.00 5.14 O ATOM 641 CB CYS A 41 4.075 -11.161 -25.865 1.00 50.44 C ATOM 642 SG CYS A 41 2.846 -10.026 -26.608 1.00 2.12 S ATOM 0 H CYS A 41 3.086 -9.260 -24.212 1.00 74.40 H new ATOM 0 HA CYS A 41 4.498 -11.860 -23.923 1.00 61.11 H new ATOM 0 HB2 CYS A 41 4.997 -11.104 -26.443 1.00 50.44 H new ATOM 0 HB3 CYS A 41 3.706 -12.183 -25.954 1.00 50.44 H new ATOM 647 N LYS A 42 6.807 -10.841 -24.308 1.00 3.35 N ATOM 648 CA LYS A 42 8.122 -10.235 -24.174 1.00 35.44 C ATOM 649 C LYS A 42 8.325 -9.214 -25.295 1.00 34.32 C ATOM 650 O LYS A 42 7.938 -9.456 -26.437 1.00 72.31 O ATOM 651 CB LYS A 42 9.205 -11.314 -24.120 1.00 43.04 C ATOM 652 CG LYS A 42 10.528 -10.738 -23.610 1.00 14.11 C ATOM 653 CD LYS A 42 10.619 -10.843 -22.086 1.00 44.42 C ATOM 654 CE LYS A 42 11.219 -9.570 -21.484 1.00 65.44 C ATOM 655 NZ LYS A 42 10.643 -9.308 -20.147 1.00 14.30 N ATOM 0 H LYS A 42 6.815 -11.850 -24.456 1.00 3.35 H new ATOM 0 HA LYS A 42 8.198 -9.692 -23.232 1.00 35.44 H new ATOM 0 HB2 LYS A 42 8.882 -12.126 -23.468 1.00 43.04 H new ATOM 0 HB3 LYS A 42 9.349 -11.740 -25.113 1.00 43.04 H new ATOM 0 HG2 LYS A 42 11.361 -11.273 -24.066 1.00 14.11 H new ATOM 0 HG3 LYS A 42 10.615 -9.694 -23.912 1.00 14.11 H new ATOM 0 HD2 LYS A 42 9.626 -11.014 -21.670 1.00 44.42 H new ATOM 0 HD3 LYS A 42 11.231 -11.702 -21.813 1.00 44.42 H new ATOM 0 HE2 LYS A 42 12.301 -9.672 -21.406 1.00 65.44 H new ATOM 0 HE3 LYS A 42 11.025 -8.723 -22.142 1.00 65.44 H new ATOM 0 HZ1 LYS A 42 11.061 -8.441 -19.753 1.00 14.30 H new ATOM 0 HZ2 LYS A 42 9.613 -9.189 -20.230 1.00 14.30 H new ATOM 0 HZ3 LYS A 42 10.850 -10.109 -19.517 1.00 14.30 H new ATOM 669 N LYS A 43 8.931 -8.094 -24.929 1.00 71.52 N ATOM 670 CA LYS A 43 9.190 -7.036 -25.890 1.00 41.31 C ATOM 671 C LYS A 43 10.583 -6.455 -25.639 1.00 10.41 C ATOM 672 O LYS A 43 10.726 -5.463 -24.926 1.00 5.05 O ATOM 673 CB LYS A 43 8.072 -5.992 -25.851 1.00 42.24 C ATOM 674 CG LYS A 43 7.900 -5.322 -27.216 1.00 74.45 C ATOM 675 CD LYS A 43 8.728 -4.039 -27.306 1.00 55.22 C ATOM 676 CE LYS A 43 7.896 -2.889 -27.877 1.00 54.33 C ATOM 677 NZ LYS A 43 7.181 -2.178 -26.793 1.00 73.35 N ATOM 0 H LYS A 43 9.250 -7.896 -23.980 1.00 71.52 H new ATOM 0 HA LYS A 43 9.188 -7.434 -26.905 1.00 41.31 H new ATOM 0 HB2 LYS A 43 7.137 -6.466 -25.554 1.00 42.24 H new ATOM 0 HB3 LYS A 43 8.300 -5.238 -25.098 1.00 42.24 H new ATOM 0 HG2 LYS A 43 8.204 -6.011 -28.004 1.00 74.45 H new ATOM 0 HG3 LYS A 43 6.848 -5.092 -27.382 1.00 74.45 H new ATOM 0 HD2 LYS A 43 9.097 -3.770 -26.316 1.00 55.22 H new ATOM 0 HD3 LYS A 43 9.601 -4.209 -27.936 1.00 55.22 H new ATOM 0 HE2 LYS A 43 8.544 -2.194 -28.410 1.00 54.33 H new ATOM 0 HE3 LYS A 43 7.179 -3.276 -28.601 1.00 54.33 H new ATOM 0 HZ1 LYS A 43 6.621 -1.401 -27.198 1.00 73.35 H new ATOM 0 HZ2 LYS A 43 6.548 -2.841 -26.302 1.00 73.35 H new ATOM 0 HZ3 LYS A 43 7.871 -1.792 -26.117 1.00 73.35 H new ATOM 691 N PRO A 44 11.600 -7.114 -26.255 1.00 64.00 N ATOM 692 CA PRO A 44 12.977 -6.674 -26.105 1.00 51.54 C ATOM 693 C PRO A 44 13.243 -5.416 -26.935 1.00 44.10 C ATOM 694 O PRO A 44 12.464 -5.078 -27.824 1.00 51.04 O ATOM 695 CB PRO A 44 13.820 -7.861 -26.540 1.00 34.51 C ATOM 696 CG PRO A 44 12.895 -8.753 -27.353 1.00 62.10 C ATOM 697 CD PRO A 44 11.468 -8.292 -27.107 1.00 71.02 C ATOM 0 HA PRO A 44 13.217 -6.386 -25.082 1.00 51.54 H new ATOM 0 HB2 PRO A 44 14.673 -7.537 -27.136 1.00 34.51 H new ATOM 0 HB3 PRO A 44 14.218 -8.395 -25.677 1.00 34.51 H new ATOM 0 HG2 PRO A 44 13.139 -8.690 -28.413 1.00 62.10 H new ATOM 0 HG3 PRO A 44 13.015 -9.796 -27.060 1.00 62.10 H new ATOM 0 HD2 PRO A 44 10.964 -8.050 -28.042 1.00 71.02 H new ATOM 0 HD3 PRO A 44 10.879 -9.069 -26.620 1.00 71.02 H new TER 705 PRO A 44