USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 456 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= 0.847 K(o=1.9,f=-2.6!) USER MOD Set 1.2: A 13 THR OG1 : rot 85:sc= 1.11 USER MOD Set 1.3: A 15 LYS NZ :NH3+ -138:sc= -0.0293 (180deg=0) USER MOD Single : A 1 ARG N :NH3+ -150:sc= 1.26 (180deg=1.09) USER MOD Single : A 4 TYR OH : rot -117:sc= 1.38 USER MOD Single : A 6 HIS : no HD1:sc= -5.45! C(o=-5.5!,f=-5!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot -140:sc= 1.03 USER MOD Single : A 9 THR OG1 : rot -48:sc= 0.542 USER MOD Single : A 10 THR OG1 : rot -28:sc= 0.725 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.107 USER MOD Single : A 16 SER OG : rot 37:sc= 1.29 USER MOD Single : A 22 ASN : amide:sc= -0.159 K(o=-0.16,f=-1.3) USER MOD Single : A 23 SER OG : rot 104:sc= 1.29 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= -0.0562 (180deg=-0.0626) USER MOD Single : A 27 LYS NZ :NH3+ -162:sc= 1.48 (180deg=1.09) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00136) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.0367 X(o=-0.037,f=0) USER MOD Single : A 56 GLN : amide:sc= -0.643 K(o=-0.64,f=-4.9!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -147:sc= -0.333 (180deg=-1.6) USER MOD Single : A 61 ASN : amide:sc= 1.44 K(o=1.4,f=-9.5!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.462 4.663 12.185 1.00 0.76 N ATOM 2 CA ARG A 1 -3.669 5.276 11.101 1.00 0.63 C ATOM 3 C ARG A 1 -4.592 5.499 9.898 1.00 0.49 C ATOM 4 O ARG A 1 -5.695 4.952 9.898 1.00 0.67 O ATOM 5 CB ARG A 1 -2.469 4.363 10.797 1.00 0.82 C ATOM 6 CG ARG A 1 -1.486 4.824 9.717 1.00 1.29 C ATOM 7 CD ARG A 1 -0.741 6.100 10.124 1.00 0.87 C ATOM 8 NE ARG A 1 0.701 5.942 9.907 1.00 0.88 N ATOM 9 CZ ARG A 1 1.661 6.816 10.239 1.00 1.77 C ATOM 10 NH1 ARG A 1 1.359 7.989 10.790 1.00 2.62 N ATOM 11 NH2 ARG A 1 2.922 6.470 9.981 1.00 2.02 N ATOM 0 H1 ARG A 1 -4.073 4.951 13.105 1.00 0.76 H new ATOM 0 H2 ARG A 1 -5.450 4.978 12.113 1.00 0.76 H new ATOM 0 H3 ARG A 1 -4.422 3.627 12.101 1.00 0.76 H new ATOM 0 HA ARG A 1 -3.264 6.249 11.381 1.00 0.63 H new ATOM 0 HB2 ARG A 1 -1.910 4.222 11.722 1.00 0.82 H new ATOM 0 HB3 ARG A 1 -2.855 3.386 10.506 1.00 0.82 H new ATOM 0 HG2 ARG A 1 -0.765 4.030 9.521 1.00 1.29 H new ATOM 0 HG3 ARG A 1 -2.026 5.001 8.787 1.00 1.29 H new ATOM 0 HD2 ARG A 1 -1.112 6.946 9.545 1.00 0.87 H new ATOM 0 HD3 ARG A 1 -0.935 6.323 11.173 1.00 0.87 H new ATOM 0 HE ARG A 1 1.004 5.078 9.457 1.00 0.88 H new ATOM 0 HH11 ARG A 1 0.385 8.234 10.966 1.00 2.62 H new ATOM 0 HH12 ARG A 1 2.102 8.643 11.037 1.00 2.62 H new ATOM 0 HH21 ARG A 1 3.125 5.570 9.547 1.00 2.02 H new ATOM 0 HH22 ARG A 1 3.684 7.106 10.218 1.00 2.02 H new ATOM 25 N ILE A 2 -4.184 6.310 8.916 1.00 0.39 N ATOM 26 CA ILE A 2 -4.921 6.556 7.679 1.00 0.34 C ATOM 27 C ILE A 2 -4.012 6.188 6.511 1.00 0.47 C ATOM 28 O ILE A 2 -2.838 6.564 6.513 1.00 0.63 O ATOM 29 CB ILE A 2 -5.337 8.035 7.572 1.00 0.51 C ATOM 30 CG1 ILE A 2 -6.085 8.565 8.810 1.00 0.68 C ATOM 31 CG2 ILE A 2 -6.173 8.273 6.305 1.00 0.66 C ATOM 32 CD1 ILE A 2 -7.461 7.934 9.047 1.00 1.22 C ATOM 0 H ILE A 2 -3.306 6.827 8.965 1.00 0.39 H new ATOM 0 HA ILE A 2 -5.829 5.954 7.666 1.00 0.34 H new ATOM 0 HB ILE A 2 -4.407 8.600 7.513 1.00 0.51 H new ATOM 0 HG12 ILE A 2 -5.466 8.396 9.691 1.00 0.68 H new ATOM 0 HG13 ILE A 2 -6.208 9.643 8.709 1.00 0.68 H new ATOM 0 HG21 ILE A 2 -6.457 9.324 6.248 1.00 0.66 H new ATOM 0 HG22 ILE A 2 -5.585 8.008 5.426 1.00 0.66 H new ATOM 0 HG23 ILE A 2 -7.071 7.656 6.340 1.00 0.66 H new ATOM 0 HD11 ILE A 2 -7.912 8.368 9.939 1.00 1.22 H new ATOM 0 HD12 ILE A 2 -8.102 8.126 8.187 1.00 1.22 H new ATOM 0 HD13 ILE A 2 -7.349 6.858 9.184 1.00 1.22 H new ATOM 44 N CYS A 3 -4.549 5.490 5.509 1.00 0.46 N ATOM 45 CA CYS A 3 -3.822 5.142 4.295 1.00 0.52 C ATOM 46 C CYS A 3 -4.735 5.378 3.097 1.00 0.45 C ATOM 47 O CYS A 3 -5.950 5.543 3.243 1.00 0.59 O ATOM 48 CB CYS A 3 -3.366 3.675 4.333 1.00 0.65 C ATOM 49 SG CYS A 3 -2.123 3.238 5.575 1.00 1.31 S ATOM 0 H CYS A 3 -5.510 5.149 5.521 1.00 0.46 H new ATOM 0 HA CYS A 3 -2.932 5.766 4.215 1.00 0.52 H new ATOM 0 HB2 CYS A 3 -4.244 3.050 4.497 1.00 0.65 H new ATOM 0 HB3 CYS A 3 -2.970 3.417 3.351 1.00 0.65 H new ATOM 54 N TYR A 4 -4.159 5.368 1.897 1.00 0.41 N ATOM 55 CA TYR A 4 -4.942 5.195 0.692 1.00 0.45 C ATOM 56 C TYR A 4 -5.126 3.710 0.433 1.00 0.46 C ATOM 57 O TYR A 4 -4.195 2.929 0.607 1.00 0.49 O ATOM 58 CB TYR A 4 -4.269 5.887 -0.491 1.00 0.57 C ATOM 59 CG TYR A 4 -4.395 7.398 -0.403 1.00 0.55 C ATOM 60 CD1 TYR A 4 -5.661 7.997 -0.531 1.00 1.76 C ATOM 61 CD2 TYR A 4 -3.262 8.211 -0.225 1.00 1.77 C ATOM 62 CE1 TYR A 4 -5.778 9.388 -0.673 1.00 1.90 C ATOM 63 CE2 TYR A 4 -3.398 9.609 -0.257 1.00 1.71 C ATOM 64 CZ TYR A 4 -4.648 10.198 -0.506 1.00 0.82 C ATOM 65 OH TYR A 4 -4.774 11.553 -0.556 1.00 1.06 O ATOM 0 H TYR A 4 -3.157 5.478 1.741 1.00 0.41 H new ATOM 0 HA TYR A 4 -5.921 5.656 0.820 1.00 0.45 H new ATOM 0 HB2 TYR A 4 -3.215 5.611 -0.523 1.00 0.57 H new ATOM 0 HB3 TYR A 4 -4.718 5.538 -1.421 1.00 0.57 H new ATOM 0 HD1 TYR A 4 -6.549 7.382 -0.520 1.00 1.76 H new ATOM 0 HD2 TYR A 4 -2.292 7.763 -0.065 1.00 1.77 H new ATOM 0 HE1 TYR A 4 -6.734 9.831 -0.910 1.00 1.90 H new ATOM 0 HE2 TYR A 4 -2.534 10.235 -0.089 1.00 1.71 H new ATOM 0 HH TYR A 4 -4.265 11.901 -1.318 1.00 1.06 H new ATOM 75 N ASN A 5 -6.324 3.339 -0.012 1.00 0.54 N ATOM 76 CA ASN A 5 -6.606 2.006 -0.527 1.00 0.53 C ATOM 77 C ASN A 5 -7.046 2.095 -1.988 1.00 0.65 C ATOM 78 O ASN A 5 -7.683 1.175 -2.493 1.00 0.96 O ATOM 79 CB ASN A 5 -7.672 1.331 0.339 1.00 0.56 C ATOM 80 CG ASN A 5 -9.044 1.967 0.137 1.00 0.82 C ATOM 81 OD1 ASN A 5 -9.180 3.187 0.105 1.00 1.66 O ATOM 82 ND2 ASN A 5 -10.081 1.146 0.000 1.00 2.13 N ATOM 0 H ASN A 5 -7.132 3.962 -0.024 1.00 0.54 H new ATOM 0 HA ASN A 5 -5.702 1.398 -0.485 1.00 0.53 H new ATOM 0 HB2 ASN A 5 -7.722 0.270 0.094 1.00 0.56 H new ATOM 0 HB3 ASN A 5 -7.388 1.403 1.389 1.00 0.56 H new ATOM 0 HD21 ASN A 5 -11.018 1.526 -0.136 1.00 2.13 H new ATOM 0 HD22 ASN A 5 -9.940 0.136 0.031 1.00 2.13 H new ATOM 89 N HIS A 6 -6.738 3.208 -2.663 1.00 0.69 N ATOM 90 CA HIS A 6 -7.116 3.380 -4.050 1.00 0.81 C ATOM 91 C HIS A 6 -6.328 2.425 -4.950 1.00 0.74 C ATOM 92 O HIS A 6 -5.103 2.373 -4.896 1.00 0.83 O ATOM 93 CB HIS A 6 -7.068 4.852 -4.488 1.00 0.98 C ATOM 94 CG HIS A 6 -5.893 5.710 -4.048 1.00 1.11 C ATOM 95 ND1 HIS A 6 -5.958 6.959 -3.447 1.00 2.41 N ATOM 96 CD2 HIS A 6 -4.581 5.476 -4.334 1.00 1.42 C ATOM 97 CE1 HIS A 6 -4.717 7.482 -3.424 1.00 1.98 C ATOM 98 NE2 HIS A 6 -3.857 6.579 -3.919 1.00 1.11 N ATOM 0 H HIS A 6 -6.229 3.996 -2.263 1.00 0.69 H new ATOM 0 HA HIS A 6 -8.164 3.101 -4.160 1.00 0.81 H new ATOM 0 HB2 HIS A 6 -7.102 4.873 -5.577 1.00 0.98 H new ATOM 0 HB3 HIS A 6 -7.979 5.332 -4.131 1.00 0.98 H new ATOM 0 HD2 HIS A 6 -4.179 4.589 -4.801 1.00 1.42 H new ATOM 0 HE1 HIS A 6 -4.457 8.467 -3.066 1.00 1.98 H new ATOM 0 HE2 HIS A 6 -2.845 6.687 -3.979 1.00 1.11 H new ATOM 107 N GLN A 7 -7.065 1.682 -5.773 1.00 0.73 N ATOM 108 CA GLN A 7 -6.590 0.673 -6.712 1.00 0.70 C ATOM 109 C GLN A 7 -6.702 1.261 -8.124 1.00 0.73 C ATOM 110 O GLN A 7 -7.246 2.354 -8.286 1.00 1.14 O ATOM 111 CB GLN A 7 -7.466 -0.577 -6.478 1.00 1.30 C ATOM 112 CG GLN A 7 -7.315 -1.747 -7.463 1.00 1.57 C ATOM 113 CD GLN A 7 -8.142 -2.957 -7.038 1.00 1.97 C ATOM 114 OE1 GLN A 7 -7.614 -4.050 -6.864 1.00 2.96 O ATOM 115 NE2 GLN A 7 -9.452 -2.782 -6.875 1.00 2.60 N ATOM 0 H GLN A 7 -8.080 1.777 -5.802 1.00 0.73 H new ATOM 0 HA GLN A 7 -5.547 0.386 -6.577 1.00 0.70 H new ATOM 0 HB2 GLN A 7 -7.255 -0.952 -5.476 1.00 1.30 H new ATOM 0 HB3 GLN A 7 -8.510 -0.262 -6.488 1.00 1.30 H new ATOM 0 HG2 GLN A 7 -7.625 -1.427 -8.458 1.00 1.57 H new ATOM 0 HG3 GLN A 7 -6.265 -2.031 -7.532 1.00 1.57 H new ATOM 0 HE21 GLN A 7 -9.866 -1.862 -7.026 1.00 2.60 H new ATOM 0 HE22 GLN A 7 -10.041 -3.568 -6.599 1.00 2.60 H new ATOM 124 N SER A 8 -6.204 0.566 -9.152 1.00 0.82 N ATOM 125 CA SER A 8 -6.416 0.962 -10.540 1.00 1.22 C ATOM 126 C SER A 8 -7.912 0.886 -10.900 1.00 1.84 C ATOM 127 O SER A 8 -8.333 -0.052 -11.572 1.00 2.19 O ATOM 128 CB SER A 8 -5.654 0.063 -11.516 1.00 1.18 C ATOM 129 OG SER A 8 -4.316 0.486 -11.605 1.00 1.56 O ATOM 0 H SER A 8 -5.647 -0.281 -9.042 1.00 0.82 H new ATOM 0 HA SER A 8 -6.047 1.984 -10.630 1.00 1.22 H new ATOM 0 HB2 SER A 8 -5.696 -0.973 -11.180 1.00 1.18 H new ATOM 0 HB3 SER A 8 -6.123 0.098 -12.499 1.00 1.18 H new ATOM 0 HG SER A 8 -4.016 0.428 -12.536 1.00 1.56 H new ATOM 135 N THR A 9 -8.721 1.848 -10.463 1.00 2.47 N ATOM 136 CA THR A 9 -10.154 1.867 -10.729 1.00 3.19 C ATOM 137 C THR A 9 -10.692 3.293 -10.613 1.00 2.16 C ATOM 138 O THR A 9 -11.647 3.542 -9.881 1.00 2.94 O ATOM 139 CB THR A 9 -10.891 0.849 -9.832 1.00 4.60 C ATOM 140 OG1 THR A 9 -12.282 0.916 -10.058 1.00 5.62 O ATOM 141 CG2 THR A 9 -10.631 1.040 -8.333 1.00 6.01 C ATOM 0 H THR A 9 -8.396 2.641 -9.910 1.00 2.47 H new ATOM 0 HA THR A 9 -10.342 1.549 -11.754 1.00 3.19 H new ATOM 0 HB THR A 9 -10.493 -0.127 -10.110 1.00 4.60 H new ATOM 0 HG1 THR A 9 -12.573 1.851 -10.029 1.00 5.62 H new ATOM 0 HG21 THR A 9 -11.183 0.288 -7.769 1.00 6.01 H new ATOM 0 HG22 THR A 9 -9.565 0.934 -8.132 1.00 6.01 H new ATOM 0 HG23 THR A 9 -10.960 2.034 -8.030 1.00 6.01 H new ATOM 149 N THR A 10 -10.088 4.215 -11.367 1.00 1.47 N ATOM 150 CA THR A 10 -10.539 5.595 -11.446 1.00 1.83 C ATOM 151 C THR A 10 -10.584 6.253 -10.067 1.00 1.34 C ATOM 152 O THR A 10 -9.622 6.188 -9.301 1.00 1.06 O ATOM 153 CB THR A 10 -11.785 5.736 -12.356 1.00 3.55 C ATOM 154 OG1 THR A 10 -12.988 5.412 -11.694 1.00 4.44 O ATOM 155 CG2 THR A 10 -11.662 4.886 -13.626 1.00 3.87 C ATOM 0 H THR A 10 -9.268 4.018 -11.941 1.00 1.47 H new ATOM 0 HA THR A 10 -9.798 6.200 -11.968 1.00 1.83 H new ATOM 0 HB THR A 10 -11.823 6.790 -12.631 1.00 3.55 H new ATOM 0 HG1 THR A 10 -12.805 4.767 -10.979 1.00 4.44 H new ATOM 0 HG21 THR A 10 -12.556 5.013 -14.237 1.00 3.87 H new ATOM 0 HG22 THR A 10 -10.787 5.204 -14.193 1.00 3.87 H new ATOM 0 HG23 THR A 10 -11.556 3.836 -13.352 1.00 3.87 H new ATOM 163 N ARG A 11 -11.673 6.962 -9.818 1.00 1.51 N ATOM 164 CA ARG A 11 -11.863 7.851 -8.681 1.00 1.40 C ATOM 165 C ARG A 11 -11.533 7.155 -7.350 1.00 1.40 C ATOM 166 O ARG A 11 -11.995 6.049 -7.078 1.00 1.75 O ATOM 167 CB ARG A 11 -13.276 8.445 -8.692 1.00 1.89 C ATOM 168 CG ARG A 11 -13.284 9.764 -7.905 1.00 2.09 C ATOM 169 CD ARG A 11 -14.702 10.318 -7.721 1.00 2.50 C ATOM 170 NE ARG A 11 -15.538 9.452 -6.869 1.00 3.36 N ATOM 171 CZ ARG A 11 -15.416 9.309 -5.537 1.00 4.33 C ATOM 172 NH1 ARG A 11 -14.450 9.960 -4.881 1.00 4.52 N ATOM 173 NH2 ARG A 11 -16.263 8.517 -4.870 1.00 5.95 N ATOM 0 H ARG A 11 -12.487 6.933 -10.431 1.00 1.51 H new ATOM 0 HA ARG A 11 -11.158 8.677 -8.775 1.00 1.40 H new ATOM 0 HB2 ARG A 11 -13.601 8.619 -9.718 1.00 1.89 H new ATOM 0 HB3 ARG A 11 -13.981 7.741 -8.250 1.00 1.89 H new ATOM 0 HG2 ARG A 11 -12.828 9.605 -6.928 1.00 2.09 H new ATOM 0 HG3 ARG A 11 -12.673 10.500 -8.426 1.00 2.09 H new ATOM 0 HD2 ARG A 11 -14.646 11.313 -7.279 1.00 2.50 H new ATOM 0 HD3 ARG A 11 -15.175 10.429 -8.697 1.00 2.50 H new ATOM 0 HE ARG A 11 -16.273 8.915 -7.330 1.00 3.36 H new ATOM 0 HH11 ARG A 11 -13.806 10.565 -5.390 1.00 4.52 H new ATOM 0 HH12 ARG A 11 -14.357 9.852 -3.871 1.00 4.52 H new ATOM 0 HH21 ARG A 11 -17.001 8.022 -5.371 1.00 5.95 H new ATOM 0 HH22 ARG A 11 -16.171 8.408 -3.860 1.00 5.95 H new ATOM 187 N ALA A 12 -10.714 7.819 -6.532 1.00 1.26 N ATOM 188 CA ALA A 12 -9.970 7.208 -5.440 1.00 1.44 C ATOM 189 C ALA A 12 -10.563 7.497 -4.052 1.00 1.08 C ATOM 190 O ALA A 12 -11.375 8.408 -3.896 1.00 1.29 O ATOM 191 CB ALA A 12 -8.538 7.736 -5.542 1.00 1.76 C ATOM 0 H ALA A 12 -10.549 8.822 -6.617 1.00 1.26 H new ATOM 0 HA ALA A 12 -10.015 6.123 -5.538 1.00 1.44 H new ATOM 0 HB1 ALA A 12 -7.934 7.307 -4.742 1.00 1.76 H new ATOM 0 HB2 ALA A 12 -8.115 7.456 -6.507 1.00 1.76 H new ATOM 0 HB3 ALA A 12 -8.543 8.822 -5.450 1.00 1.76 H new ATOM 197 N THR A 13 -10.128 6.722 -3.045 1.00 0.75 N ATOM 198 CA THR A 13 -10.585 6.772 -1.661 1.00 0.61 C ATOM 199 C THR A 13 -9.397 6.674 -0.695 1.00 0.56 C ATOM 200 O THR A 13 -8.427 5.970 -0.986 1.00 0.60 O ATOM 201 CB THR A 13 -11.503 5.566 -1.414 1.00 0.82 C ATOM 202 OG1 THR A 13 -10.842 4.368 -1.782 1.00 1.00 O ATOM 203 CG2 THR A 13 -12.788 5.673 -2.237 1.00 0.95 C ATOM 0 H THR A 13 -9.412 6.010 -3.190 1.00 0.75 H new ATOM 0 HA THR A 13 -11.107 7.714 -1.492 1.00 0.61 H new ATOM 0 HB THR A 13 -11.751 5.555 -0.353 1.00 0.82 H new ATOM 0 HG1 THR A 13 -10.289 4.057 -1.035 1.00 1.00 H new ATOM 0 HG21 THR A 13 -13.418 4.805 -2.042 1.00 0.95 H new ATOM 0 HG22 THR A 13 -13.324 6.581 -1.959 1.00 0.95 H new ATOM 0 HG23 THR A 13 -12.539 5.709 -3.298 1.00 0.95 H new ATOM 211 N THR A 14 -9.511 7.318 0.471 1.00 0.74 N ATOM 212 CA THR A 14 -8.777 6.982 1.681 1.00 0.63 C ATOM 213 C THR A 14 -9.509 5.853 2.421 1.00 0.63 C ATOM 214 O THR A 14 -10.687 5.607 2.163 1.00 0.85 O ATOM 215 CB THR A 14 -8.719 8.231 2.578 1.00 0.68 C ATOM 216 OG1 THR A 14 -9.972 8.888 2.525 1.00 0.75 O ATOM 217 CG2 THR A 14 -7.643 9.214 2.120 1.00 0.88 C ATOM 0 H THR A 14 -10.139 8.112 0.596 1.00 0.74 H new ATOM 0 HA THR A 14 -7.768 6.653 1.432 1.00 0.63 H new ATOM 0 HB THR A 14 -8.479 7.906 3.590 1.00 0.68 H new ATOM 0 HG1 THR A 14 -9.948 9.685 3.095 1.00 0.75 H new ATOM 0 HG21 THR A 14 -7.637 10.081 2.781 1.00 0.88 H new ATOM 0 HG22 THR A 14 -6.668 8.727 2.151 1.00 0.88 H new ATOM 0 HG23 THR A 14 -7.855 9.537 1.101 1.00 0.88 H new ATOM 225 N LYS A 15 -8.820 5.186 3.353 1.00 0.57 N ATOM 226 CA LYS A 15 -9.405 4.292 4.345 1.00 0.62 C ATOM 227 C LYS A 15 -8.478 4.305 5.567 1.00 0.53 C ATOM 228 O LYS A 15 -7.378 4.859 5.509 1.00 0.49 O ATOM 229 CB LYS A 15 -9.615 2.876 3.765 1.00 0.82 C ATOM 230 CG LYS A 15 -11.027 2.667 3.182 1.00 1.84 C ATOM 231 CD LYS A 15 -11.830 1.572 3.910 1.00 2.18 C ATOM 232 CE LYS A 15 -11.256 0.145 3.831 1.00 2.82 C ATOM 233 NZ LYS A 15 -11.144 -0.342 2.444 1.00 4.18 N ATOM 0 H LYS A 15 -7.806 5.259 3.436 1.00 0.57 H new ATOM 0 HA LYS A 15 -10.398 4.629 4.641 1.00 0.62 H new ATOM 0 HB2 LYS A 15 -8.875 2.696 2.985 1.00 0.82 H new ATOM 0 HB3 LYS A 15 -9.438 2.139 4.548 1.00 0.82 H new ATOM 0 HG2 LYS A 15 -11.577 3.607 3.234 1.00 1.84 H new ATOM 0 HG3 LYS A 15 -10.942 2.405 2.127 1.00 1.84 H new ATOM 0 HD2 LYS A 15 -11.915 1.850 4.961 1.00 2.18 H new ATOM 0 HD3 LYS A 15 -12.840 1.558 3.501 1.00 2.18 H new ATOM 0 HE2 LYS A 15 -10.272 0.126 4.300 1.00 2.82 H new ATOM 0 HE3 LYS A 15 -11.893 -0.532 4.400 1.00 2.82 H new ATOM 0 HZ1 LYS A 15 -11.454 -1.334 2.398 1.00 4.18 H new ATOM 0 HZ2 LYS A 15 -11.745 0.237 1.823 1.00 4.18 H new ATOM 0 HZ3 LYS A 15 -10.155 -0.273 2.131 1.00 4.18 H new ATOM 247 N SER A 16 -8.933 3.741 6.689 1.00 0.61 N ATOM 248 CA SER A 16 -8.113 3.697 7.895 1.00 0.55 C ATOM 249 C SER A 16 -7.144 2.516 7.837 1.00 0.67 C ATOM 250 O SER A 16 -7.187 1.705 6.912 1.00 1.15 O ATOM 251 CB SER A 16 -8.967 3.710 9.170 1.00 0.72 C ATOM 252 OG SER A 16 -8.147 3.933 10.305 1.00 0.73 O ATOM 0 H SER A 16 -9.854 3.314 6.784 1.00 0.61 H new ATOM 0 HA SER A 16 -7.513 4.606 7.937 1.00 0.55 H new ATOM 0 HB2 SER A 16 -9.725 4.490 9.101 1.00 0.72 H new ATOM 0 HB3 SER A 16 -9.494 2.761 9.273 1.00 0.72 H new ATOM 0 HG SER A 16 -7.433 4.564 10.074 1.00 0.73 H new ATOM 258 N CYS A 17 -6.257 2.451 8.826 1.00 0.45 N ATOM 259 CA CYS A 17 -5.179 1.487 8.922 1.00 0.79 C ATOM 260 C CYS A 17 -4.821 1.252 10.385 1.00 0.56 C ATOM 261 O CYS A 17 -4.854 2.189 11.190 1.00 0.53 O ATOM 262 CB CYS A 17 -3.977 2.000 8.139 1.00 1.29 C ATOM 263 SG CYS A 17 -2.483 0.987 8.289 1.00 2.52 S ATOM 0 H CYS A 17 -6.276 3.099 9.613 1.00 0.45 H new ATOM 0 HA CYS A 17 -5.494 0.535 8.496 1.00 0.79 H new ATOM 0 HB2 CYS A 17 -4.249 2.067 7.086 1.00 1.29 H new ATOM 0 HB3 CYS A 17 -3.748 3.012 8.474 1.00 1.29 H new ATOM 268 N GLU A 20 -4.523 -0.006 10.711 1.00 0.85 N ATOM 269 CA GLU A 20 -4.151 -0.487 12.029 1.00 0.98 C ATOM 270 C GLU A 20 -2.638 -0.386 12.238 1.00 0.80 C ATOM 271 O GLU A 20 -2.197 0.119 13.269 1.00 0.98 O ATOM 272 CB GLU A 20 -4.693 -1.913 12.200 1.00 1.49 C ATOM 273 CG GLU A 20 -4.252 -2.916 11.119 1.00 1.73 C ATOM 274 CD GLU A 20 -4.955 -4.262 11.272 1.00 2.52 C ATOM 275 OE1 GLU A 20 -5.801 -4.372 12.184 1.00 2.90 O ATOM 276 OE2 GLU A 20 -4.636 -5.150 10.456 1.00 3.80 O ATOM 0 H GLU A 20 -4.538 -0.754 10.018 1.00 0.85 H new ATOM 0 HA GLU A 20 -4.596 0.137 12.804 1.00 0.98 H new ATOM 0 HB2 GLU A 20 -4.378 -2.290 13.173 1.00 1.49 H new ATOM 0 HB3 GLU A 20 -5.782 -1.872 12.212 1.00 1.49 H new ATOM 0 HG2 GLU A 20 -4.466 -2.504 10.133 1.00 1.73 H new ATOM 0 HG3 GLU A 20 -3.173 -3.061 11.177 1.00 1.73 H new ATOM 283 N GLU A 21 -1.847 -0.834 11.252 1.00 0.64 N ATOM 284 CA GLU A 21 -0.407 -0.632 11.268 1.00 0.45 C ATOM 285 C GLU A 21 -0.080 0.860 11.271 1.00 0.37 C ATOM 286 O GLU A 21 -0.932 1.720 11.049 1.00 0.54 O ATOM 287 CB GLU A 21 0.280 -1.272 10.049 1.00 0.58 C ATOM 288 CG GLU A 21 1.201 -2.476 10.348 1.00 1.69 C ATOM 289 CD GLU A 21 2.396 -2.503 9.395 1.00 3.25 C ATOM 290 OE1 GLU A 21 3.110 -1.475 9.415 1.00 4.35 O ATOM 291 OE2 GLU A 21 2.528 -3.464 8.603 1.00 3.94 O ATOM 0 H GLU A 21 -2.190 -1.339 10.435 1.00 0.64 H new ATOM 0 HA GLU A 21 -0.034 -1.109 12.174 1.00 0.45 H new ATOM 0 HB2 GLU A 21 -0.491 -1.594 9.349 1.00 0.58 H new ATOM 0 HB3 GLU A 21 0.868 -0.506 9.544 1.00 0.58 H new ATOM 0 HG2 GLU A 21 1.554 -2.421 11.378 1.00 1.69 H new ATOM 0 HG3 GLU A 21 0.635 -3.403 10.254 1.00 1.69 H new ATOM 298 N ASN A 22 1.209 1.141 11.431 1.00 0.40 N ATOM 299 CA ASN A 22 1.745 2.478 11.270 1.00 0.45 C ATOM 300 C ASN A 22 2.195 2.738 9.822 1.00 0.38 C ATOM 301 O ASN A 22 2.393 3.900 9.453 1.00 0.44 O ATOM 302 CB ASN A 22 2.880 2.688 12.270 1.00 0.67 C ATOM 303 CG ASN A 22 3.262 4.162 12.331 1.00 1.86 C ATOM 304 OD1 ASN A 22 2.405 5.021 12.510 1.00 3.39 O ATOM 305 ND2 ASN A 22 4.540 4.481 12.170 1.00 2.02 N ATOM 0 H ASN A 22 1.910 0.442 11.677 1.00 0.40 H new ATOM 0 HA ASN A 22 0.959 3.205 11.477 1.00 0.45 H new ATOM 0 HB2 ASN A 22 2.573 2.343 13.257 1.00 0.67 H new ATOM 0 HB3 ASN A 22 3.745 2.092 11.979 1.00 0.67 H new ATOM 0 HD21 ASN A 22 4.828 5.459 12.194 1.00 2.02 H new ATOM 0 HD22 ASN A 22 5.234 3.748 12.023 1.00 2.02 H new ATOM 312 N SER A 23 2.361 1.693 9.005 1.00 0.36 N ATOM 313 CA SER A 23 2.845 1.814 7.638 1.00 0.40 C ATOM 314 C SER A 23 1.681 1.789 6.645 1.00 0.40 C ATOM 315 O SER A 23 0.563 1.418 7.003 1.00 0.41 O ATOM 316 CB SER A 23 3.852 0.690 7.371 1.00 0.50 C ATOM 317 OG SER A 23 4.635 0.437 8.519 1.00 1.35 O ATOM 0 H SER A 23 2.159 0.732 9.283 1.00 0.36 H new ATOM 0 HA SER A 23 3.347 2.772 7.504 1.00 0.40 H new ATOM 0 HB2 SER A 23 3.323 -0.217 7.079 1.00 0.50 H new ATOM 0 HB3 SER A 23 4.498 0.965 6.537 1.00 0.50 H new ATOM 0 HG SER A 23 4.323 -0.384 8.953 1.00 1.35 H new ATOM 323 N CYS A 24 1.952 2.163 5.394 1.00 0.44 N ATOM 324 CA CYS A 24 1.034 2.023 4.271 1.00 0.50 C ATOM 325 C CYS A 24 1.847 1.472 3.099 1.00 0.45 C ATOM 326 O CYS A 24 3.064 1.681 3.075 1.00 0.46 O ATOM 327 CB CYS A 24 0.434 3.376 3.873 1.00 0.62 C ATOM 328 SG CYS A 24 -0.448 4.369 5.105 1.00 0.94 S ATOM 0 H CYS A 24 2.843 2.584 5.130 1.00 0.44 H new ATOM 0 HA CYS A 24 0.211 1.362 4.544 1.00 0.50 H new ATOM 0 HB2 CYS A 24 1.246 3.989 3.482 1.00 0.62 H new ATOM 0 HB3 CYS A 24 -0.255 3.196 3.048 1.00 0.62 H new ATOM 333 N TYR A 25 1.195 0.816 2.125 1.00 0.48 N ATOM 334 CA TYR A 25 1.857 0.224 0.969 1.00 0.46 C ATOM 335 C TYR A 25 1.171 0.526 -0.360 1.00 0.43 C ATOM 336 O TYR A 25 -0.021 0.838 -0.413 1.00 0.46 O ATOM 337 CB TYR A 25 2.010 -1.294 1.136 1.00 0.55 C ATOM 338 CG TYR A 25 0.724 -2.106 1.076 1.00 0.66 C ATOM 339 CD1 TYR A 25 0.207 -2.534 -0.157 1.00 1.79 C ATOM 340 CD2 TYR A 25 0.137 -2.583 2.260 1.00 2.12 C ATOM 341 CE1 TYR A 25 -0.686 -3.618 -0.198 1.00 1.66 C ATOM 342 CE2 TYR A 25 -0.833 -3.600 2.210 1.00 2.24 C ATOM 343 CZ TYR A 25 -1.221 -4.142 0.980 1.00 0.84 C ATOM 344 OH TYR A 25 -1.962 -5.281 0.946 1.00 1.18 O ATOM 0 H TYR A 25 0.183 0.685 2.125 1.00 0.48 H new ATOM 0 HA TYR A 25 2.840 0.694 0.931 1.00 0.46 H new ATOM 0 HB2 TYR A 25 2.683 -1.659 0.360 1.00 0.55 H new ATOM 0 HB3 TYR A 25 2.494 -1.487 2.094 1.00 0.55 H new ATOM 0 HD1 TYR A 25 0.494 -2.033 -1.069 1.00 1.79 H new ATOM 0 HD2 TYR A 25 0.432 -2.167 3.212 1.00 2.12 H new ATOM 0 HE1 TYR A 25 -0.961 -4.050 -1.149 1.00 1.66 H new ATOM 0 HE2 TYR A 25 -1.280 -3.964 3.124 1.00 2.24 H new ATOM 0 HH TYR A 25 -2.256 -5.507 1.853 1.00 1.18 H new ATOM 354 N LYS A 26 1.950 0.356 -1.433 1.00 0.39 N ATOM 355 CA LYS A 26 1.518 0.212 -2.812 1.00 0.31 C ATOM 356 C LYS A 26 1.993 -1.166 -3.286 1.00 0.36 C ATOM 357 O LYS A 26 3.100 -1.578 -2.930 1.00 0.57 O ATOM 358 CB LYS A 26 2.156 1.326 -3.657 1.00 0.56 C ATOM 359 CG LYS A 26 1.552 1.435 -5.065 1.00 1.06 C ATOM 360 CD LYS A 26 2.502 2.216 -5.986 1.00 1.52 C ATOM 361 CE LYS A 26 1.941 2.348 -7.409 1.00 1.78 C ATOM 362 NZ LYS A 26 0.915 3.402 -7.510 1.00 2.47 N ATOM 0 H LYS A 26 2.965 0.314 -1.347 1.00 0.39 H new ATOM 0 HA LYS A 26 0.435 0.292 -2.908 1.00 0.31 H new ATOM 0 HB2 LYS A 26 2.036 2.279 -3.142 1.00 0.56 H new ATOM 0 HB3 LYS A 26 3.227 1.142 -3.741 1.00 0.56 H new ATOM 0 HG2 LYS A 26 1.375 0.439 -5.472 1.00 1.06 H new ATOM 0 HG3 LYS A 26 0.585 1.936 -5.017 1.00 1.06 H new ATOM 0 HD2 LYS A 26 2.675 3.209 -5.571 1.00 1.52 H new ATOM 0 HD3 LYS A 26 3.468 1.712 -6.022 1.00 1.52 H new ATOM 0 HE2 LYS A 26 2.755 2.569 -8.099 1.00 1.78 H new ATOM 0 HE3 LYS A 26 1.511 1.395 -7.718 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 0.578 3.466 -8.492 1.00 2.47 H new ATOM 0 HZ2 LYS A 26 0.117 3.171 -6.884 1.00 2.47 H new ATOM 0 HZ3 LYS A 26 1.325 4.314 -7.225 1.00 2.47 H new ATOM 376 N LYS A 27 1.175 -1.858 -4.082 1.00 0.39 N ATOM 377 CA LYS A 27 1.539 -3.049 -4.842 1.00 0.41 C ATOM 378 C LYS A 27 1.183 -2.766 -6.300 1.00 0.38 C ATOM 379 O LYS A 27 0.253 -1.999 -6.555 1.00 0.46 O ATOM 380 CB LYS A 27 0.734 -4.254 -4.349 1.00 0.58 C ATOM 381 CG LYS A 27 1.023 -4.683 -2.912 1.00 1.88 C ATOM 382 CD LYS A 27 2.322 -5.474 -2.769 1.00 2.63 C ATOM 383 CE LYS A 27 2.473 -6.050 -1.348 1.00 4.52 C ATOM 384 NZ LYS A 27 2.537 -5.024 -0.287 1.00 6.23 N ATOM 0 H LYS A 27 0.200 -1.590 -4.218 1.00 0.39 H new ATOM 0 HA LYS A 27 2.599 -3.274 -4.725 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -0.328 -4.022 -4.436 1.00 0.58 H new ATOM 0 HB3 LYS A 27 0.931 -5.098 -5.010 1.00 0.58 H new ATOM 0 HG2 LYS A 27 1.073 -3.797 -2.279 1.00 1.88 H new ATOM 0 HG3 LYS A 27 0.194 -5.289 -2.547 1.00 1.88 H new ATOM 0 HD2 LYS A 27 2.338 -6.286 -3.496 1.00 2.63 H new ATOM 0 HD3 LYS A 27 3.170 -4.828 -2.994 1.00 2.63 H new ATOM 0 HE2 LYS A 27 1.634 -6.715 -1.146 1.00 4.52 H new ATOM 0 HE3 LYS A 27 3.378 -6.657 -1.307 1.00 4.52 H new ATOM 0 HZ1 LYS A 27 2.936 -5.443 0.577 1.00 6.23 H new ATOM 0 HZ2 LYS A 27 3.141 -4.237 -0.601 1.00 6.23 H new ATOM 0 HZ3 LYS A 27 1.580 -4.668 -0.090 1.00 6.23 H new ATOM 398 N TYR A 28 1.928 -3.307 -7.267 1.00 0.47 N ATOM 399 CA TYR A 28 1.676 -3.016 -8.658 1.00 0.53 C ATOM 400 C TYR A 28 2.232 -4.105 -9.576 1.00 0.61 C ATOM 401 O TYR A 28 3.271 -4.691 -9.271 1.00 0.72 O ATOM 402 CB TYR A 28 2.276 -1.651 -8.987 1.00 0.58 C ATOM 403 CG TYR A 28 3.686 -1.372 -8.489 1.00 0.60 C ATOM 404 CD1 TYR A 28 3.892 -0.938 -7.165 1.00 1.98 C ATOM 405 CD2 TYR A 28 4.772 -1.402 -9.384 1.00 1.99 C ATOM 406 CE1 TYR A 28 5.174 -0.557 -6.734 1.00 1.99 C ATOM 407 CE2 TYR A 28 6.048 -0.987 -8.962 1.00 2.03 C ATOM 408 CZ TYR A 28 6.248 -0.568 -7.637 1.00 0.78 C ATOM 409 OH TYR A 28 7.477 -0.158 -7.221 1.00 1.01 O ATOM 0 H TYR A 28 2.706 -3.946 -7.101 1.00 0.47 H new ATOM 0 HA TYR A 28 0.600 -2.993 -8.829 1.00 0.53 H new ATOM 0 HB2 TYR A 28 2.271 -1.532 -10.071 1.00 0.58 H new ATOM 0 HB3 TYR A 28 1.616 -0.885 -8.579 1.00 0.58 H new ATOM 0 HD1 TYR A 28 3.060 -0.898 -6.477 1.00 1.98 H new ATOM 0 HD2 TYR A 28 4.625 -1.745 -10.398 1.00 1.99 H new ATOM 0 HE1 TYR A 28 5.333 -0.256 -5.709 1.00 1.99 H new ATOM 0 HE2 TYR A 28 6.874 -0.991 -9.658 1.00 2.03 H new ATOM 0 HH TYR A 28 8.113 -0.226 -7.963 1.00 1.01 H new ATOM 419 N TRP A 29 1.546 -4.379 -10.692 1.00 0.60 N ATOM 420 CA TRP A 29 1.929 -5.419 -11.636 1.00 0.77 C ATOM 421 C TRP A 29 1.323 -5.144 -13.011 1.00 0.87 C ATOM 422 O TRP A 29 0.288 -4.494 -13.110 1.00 0.99 O ATOM 423 CB TRP A 29 1.458 -6.778 -11.119 1.00 0.87 C ATOM 424 CG TRP A 29 -0.017 -6.918 -10.890 1.00 0.89 C ATOM 425 CD1 TRP A 29 -0.903 -7.376 -11.802 1.00 1.10 C ATOM 426 CD2 TRP A 29 -0.802 -6.608 -9.698 1.00 0.86 C ATOM 427 NE1 TRP A 29 -2.171 -7.388 -11.262 1.00 1.21 N ATOM 428 CE2 TRP A 29 -2.168 -6.929 -9.960 1.00 1.06 C ATOM 429 CE3 TRP A 29 -0.498 -6.101 -8.414 1.00 0.82 C ATOM 430 CZ2 TRP A 29 -3.175 -6.764 -8.999 1.00 1.16 C ATOM 431 CZ3 TRP A 29 -1.502 -5.926 -7.446 1.00 0.96 C ATOM 432 CH2 TRP A 29 -2.837 -6.257 -7.733 1.00 1.08 C ATOM 0 H TRP A 29 0.701 -3.876 -10.962 1.00 0.60 H new ATOM 0 HA TRP A 29 3.015 -5.425 -11.733 1.00 0.77 H new ATOM 0 HB2 TRP A 29 1.770 -7.543 -11.830 1.00 0.87 H new ATOM 0 HB3 TRP A 29 1.973 -6.986 -10.181 1.00 0.87 H new ATOM 0 HD1 TRP A 29 -0.654 -7.687 -12.806 1.00 1.10 H new ATOM 0 HE1 TRP A 29 -3.005 -7.697 -11.761 1.00 1.21 H new ATOM 0 HE3 TRP A 29 0.523 -5.844 -8.173 1.00 0.82 H new ATOM 0 HZ2 TRP A 29 -4.198 -7.023 -9.229 1.00 1.16 H new ATOM 0 HZ3 TRP A 29 -1.245 -5.534 -6.473 1.00 0.96 H new ATOM 0 HH2 TRP A 29 -3.602 -6.122 -6.982 1.00 1.08 H new ATOM 443 N ARG A 30 1.965 -5.650 -14.067 1.00 0.92 N ATOM 444 CA ARG A 30 1.525 -5.503 -15.448 1.00 1.04 C ATOM 445 C ARG A 30 0.502 -6.600 -15.775 1.00 1.25 C ATOM 446 O ARG A 30 0.839 -7.780 -15.642 1.00 1.39 O ATOM 447 CB ARG A 30 2.736 -5.503 -16.413 1.00 1.21 C ATOM 448 CG ARG A 30 4.151 -5.675 -15.808 1.00 2.40 C ATOM 449 CD ARG A 30 4.600 -7.128 -15.551 1.00 3.92 C ATOM 450 NE ARG A 30 3.463 -8.016 -15.285 1.00 5.44 N ATOM 451 CZ ARG A 30 3.447 -9.250 -14.767 1.00 6.98 C ATOM 452 NH1 ARG A 30 4.567 -9.824 -14.321 1.00 7.14 N ATOM 453 NH2 ARG A 30 2.269 -9.880 -14.717 1.00 8.76 N ATOM 0 H ARG A 30 2.828 -6.187 -13.978 1.00 0.92 H new ATOM 0 HA ARG A 30 1.032 -4.540 -15.580 1.00 1.04 H new ATOM 0 HB2 ARG A 30 2.584 -6.302 -17.138 1.00 1.21 H new ATOM 0 HB3 ARG A 30 2.722 -4.564 -16.966 1.00 1.21 H new ATOM 0 HG2 ARG A 30 4.871 -5.205 -16.478 1.00 2.40 H new ATOM 0 HG3 ARG A 30 4.191 -5.130 -14.865 1.00 2.40 H new ATOM 0 HD2 ARG A 30 5.152 -7.495 -16.416 1.00 3.92 H new ATOM 0 HD3 ARG A 30 5.284 -7.151 -14.703 1.00 3.92 H new ATOM 0 HE ARG A 30 2.549 -7.637 -15.531 1.00 5.44 H new ATOM 0 HH11 ARG A 30 5.453 -9.321 -14.372 1.00 7.14 H new ATOM 0 HH12 ARG A 30 4.537 -10.765 -13.929 1.00 7.14 H new ATOM 0 HH21 ARG A 30 1.429 -9.419 -15.066 1.00 8.76 H new ATOM 0 HH22 ARG A 30 2.210 -10.822 -14.330 1.00 8.76 H new ATOM 467 N ASP A 31 -0.716 -6.238 -16.183 1.00 1.62 N ATOM 468 CA ASP A 31 -1.807 -7.173 -16.437 1.00 2.09 C ATOM 469 C ASP A 31 -2.978 -6.413 -17.069 1.00 3.00 C ATOM 470 O ASP A 31 -2.994 -5.183 -17.060 1.00 4.02 O ATOM 471 CB ASP A 31 -2.215 -7.835 -15.109 1.00 2.97 C ATOM 472 CG ASP A 31 -3.478 -8.674 -15.205 1.00 3.88 C ATOM 473 OD1 ASP A 31 -3.621 -9.360 -16.242 1.00 4.17 O ATOM 474 OD2 ASP A 31 -4.297 -8.564 -14.269 1.00 4.97 O ATOM 0 H ASP A 31 -0.974 -5.265 -16.349 1.00 1.62 H new ATOM 0 HA ASP A 31 -1.495 -7.956 -17.129 1.00 2.09 H new ATOM 0 HB2 ASP A 31 -1.397 -8.466 -14.762 1.00 2.97 H new ATOM 0 HB3 ASP A 31 -2.361 -7.060 -14.357 1.00 2.97 H new ATOM 479 N HIS A 32 -3.972 -7.131 -17.597 1.00 3.63 N ATOM 480 CA HIS A 32 -5.284 -6.618 -17.963 1.00 4.87 C ATOM 481 C HIS A 32 -5.223 -5.627 -19.127 1.00 4.70 C ATOM 482 O HIS A 32 -5.631 -5.966 -20.235 1.00 5.62 O ATOM 483 CB HIS A 32 -5.971 -6.048 -16.711 1.00 5.69 C ATOM 484 CG HIS A 32 -7.329 -5.441 -16.940 1.00 6.27 C ATOM 485 ND1 HIS A 32 -7.697 -4.154 -16.591 1.00 7.42 N ATOM 486 CD2 HIS A 32 -8.440 -6.095 -17.396 1.00 6.52 C ATOM 487 CE1 HIS A 32 -9.014 -4.027 -16.834 1.00 8.16 C ATOM 488 NE2 HIS A 32 -9.485 -5.193 -17.324 1.00 7.58 N ATOM 0 H HIS A 32 -3.875 -8.128 -17.787 1.00 3.63 H new ATOM 0 HA HIS A 32 -5.894 -7.439 -18.339 1.00 4.87 H new ATOM 0 HB2 HIS A 32 -6.068 -6.846 -15.975 1.00 5.69 H new ATOM 0 HB3 HIS A 32 -5.321 -5.289 -16.274 1.00 5.69 H new ATOM 0 HD2 HIS A 32 -8.491 -7.116 -17.744 1.00 6.52 H new ATOM 0 HE1 HIS A 32 -9.600 -3.136 -16.664 1.00 8.16 H new ATOM 0 HE2 HIS A 32 -10.451 -5.378 -17.596 1.00 7.58 H new ATOM 497 N ARG A 33 -4.763 -4.399 -18.873 1.00 4.19 N ATOM 498 CA ARG A 33 -4.560 -3.365 -19.881 1.00 3.99 C ATOM 499 C ARG A 33 -3.383 -2.437 -19.535 1.00 2.90 C ATOM 500 O ARG A 33 -3.284 -1.359 -20.116 1.00 2.82 O ATOM 501 CB ARG A 33 -5.852 -2.548 -20.083 1.00 4.72 C ATOM 502 CG ARG A 33 -7.004 -3.377 -20.669 1.00 5.78 C ATOM 503 CD ARG A 33 -8.153 -2.487 -21.154 1.00 6.79 C ATOM 504 NE ARG A 33 -9.165 -3.288 -21.864 1.00 7.95 N ATOM 505 CZ ARG A 33 -10.254 -2.787 -22.470 1.00 9.03 C ATOM 506 NH1 ARG A 33 -10.497 -1.473 -22.419 1.00 9.17 N ATOM 507 NH2 ARG A 33 -11.091 -3.600 -23.123 1.00 10.35 N ATOM 0 H ARG A 33 -4.516 -4.092 -17.932 1.00 4.19 H new ATOM 0 HA ARG A 33 -4.308 -3.869 -20.814 1.00 3.99 H new ATOM 0 HB2 ARG A 33 -6.164 -2.130 -19.126 1.00 4.72 H new ATOM 0 HB3 ARG A 33 -5.644 -1.708 -20.745 1.00 4.72 H new ATOM 0 HG2 ARG A 33 -6.634 -3.978 -21.499 1.00 5.78 H new ATOM 0 HG3 ARG A 33 -7.374 -4.070 -19.914 1.00 5.78 H new ATOM 0 HD2 ARG A 33 -8.612 -1.981 -20.304 1.00 6.79 H new ATOM 0 HD3 ARG A 33 -7.766 -1.712 -21.815 1.00 6.79 H new ATOM 0 HE ARG A 33 -9.029 -4.298 -21.898 1.00 7.95 H new ATOM 0 HH11 ARG A 33 -9.856 -0.855 -21.921 1.00 9.17 H new ATOM 0 HH12 ARG A 33 -11.323 -1.089 -22.878 1.00 9.17 H new ATOM 0 HH21 ARG A 33 -10.903 -4.602 -23.161 1.00 10.35 H new ATOM 0 HH22 ARG A 33 -11.918 -3.218 -23.583 1.00 10.35 H new ATOM 521 N GLY A 34 -2.491 -2.805 -18.603 1.00 2.34 N ATOM 522 CA GLY A 34 -1.397 -1.922 -18.211 1.00 1.73 C ATOM 523 C GLY A 34 -0.853 -2.306 -16.843 1.00 1.38 C ATOM 524 O GLY A 34 -1.070 -3.419 -16.373 1.00 1.87 O ATOM 0 H GLY A 34 -2.510 -3.700 -18.114 1.00 2.34 H new ATOM 0 HA2 GLY A 34 -0.599 -1.974 -18.952 1.00 1.73 H new ATOM 0 HA3 GLY A 34 -1.747 -0.890 -18.191 1.00 1.73 H new ATOM 528 N THR A 35 -0.154 -1.383 -16.187 1.00 1.20 N ATOM 529 CA THR A 35 0.216 -1.555 -14.795 1.00 0.90 C ATOM 530 C THR A 35 -1.026 -1.376 -13.920 1.00 0.74 C ATOM 531 O THR A 35 -1.514 -0.258 -13.773 1.00 1.04 O ATOM 532 CB THR A 35 1.333 -0.579 -14.420 1.00 1.06 C ATOM 533 OG1 THR A 35 2.327 -0.589 -15.429 1.00 1.96 O ATOM 534 CG2 THR A 35 1.968 -0.965 -13.078 1.00 2.14 C ATOM 0 H THR A 35 0.166 -0.508 -16.603 1.00 1.20 H new ATOM 0 HA THR A 35 0.604 -2.560 -14.631 1.00 0.90 H new ATOM 0 HB THR A 35 0.904 0.419 -14.328 1.00 1.06 H new ATOM 0 HG1 THR A 35 3.042 0.037 -15.190 1.00 1.96 H new ATOM 0 HG21 THR A 35 2.759 -0.257 -12.833 1.00 2.14 H new ATOM 0 HG22 THR A 35 1.208 -0.945 -12.297 1.00 2.14 H new ATOM 0 HG23 THR A 35 2.388 -1.968 -13.150 1.00 2.14 H new ATOM 542 N ILE A 36 -1.531 -2.461 -13.332 1.00 0.49 N ATOM 543 CA ILE A 36 -2.491 -2.378 -12.246 1.00 0.50 C ATOM 544 C ILE A 36 -1.753 -1.869 -11.007 1.00 0.44 C ATOM 545 O ILE A 36 -0.655 -2.334 -10.697 1.00 0.48 O ATOM 546 CB ILE A 36 -3.169 -3.741 -12.012 1.00 0.59 C ATOM 547 CG1 ILE A 36 -4.172 -3.977 -13.155 1.00 1.03 C ATOM 548 CG2 ILE A 36 -3.879 -3.788 -10.648 1.00 0.90 C ATOM 549 CD1 ILE A 36 -4.842 -5.353 -13.095 1.00 1.78 C ATOM 0 H ILE A 36 -1.284 -3.414 -13.598 1.00 0.49 H new ATOM 0 HA ILE A 36 -3.294 -1.683 -12.490 1.00 0.50 H new ATOM 0 HB ILE A 36 -2.414 -4.527 -12.003 1.00 0.59 H new ATOM 0 HG12 ILE A 36 -4.940 -3.204 -13.121 1.00 1.03 H new ATOM 0 HG13 ILE A 36 -3.656 -3.872 -14.110 1.00 1.03 H new ATOM 0 HG21 ILE A 36 -4.347 -4.763 -10.515 1.00 0.90 H new ATOM 0 HG22 ILE A 36 -3.152 -3.623 -9.853 1.00 0.90 H new ATOM 0 HG23 ILE A 36 -4.642 -3.011 -10.608 1.00 0.90 H new ATOM 0 HD11 ILE A 36 -5.537 -5.456 -13.928 1.00 1.78 H new ATOM 0 HD12 ILE A 36 -4.081 -6.131 -13.159 1.00 1.78 H new ATOM 0 HD13 ILE A 36 -5.385 -5.453 -12.155 1.00 1.78 H new ATOM 561 N ILE A 37 -2.375 -0.907 -10.321 1.00 0.46 N ATOM 562 CA ILE A 37 -2.025 -0.372 -9.023 1.00 0.46 C ATOM 563 C ILE A 37 -2.978 -1.024 -8.025 1.00 0.49 C ATOM 564 O ILE A 37 -4.176 -1.101 -8.291 1.00 0.81 O ATOM 565 CB ILE A 37 -2.234 1.165 -9.022 1.00 0.71 C ATOM 566 CG1 ILE A 37 -1.134 1.918 -9.799 1.00 0.88 C ATOM 567 CG2 ILE A 37 -2.154 1.703 -7.582 1.00 1.03 C ATOM 568 CD1 ILE A 37 -1.072 1.647 -11.301 1.00 1.43 C ATOM 0 H ILE A 37 -3.205 -0.451 -10.700 1.00 0.46 H new ATOM 0 HA ILE A 37 -0.984 -0.574 -8.771 1.00 0.46 H new ATOM 0 HB ILE A 37 -3.205 1.331 -9.488 1.00 0.71 H new ATOM 0 HG12 ILE A 37 -1.278 2.988 -9.648 1.00 0.88 H new ATOM 0 HG13 ILE A 37 -0.168 1.662 -9.363 1.00 0.88 H new ATOM 0 HG21 ILE A 37 -2.302 2.783 -7.588 1.00 1.03 H new ATOM 0 HG22 ILE A 37 -2.929 1.234 -6.975 1.00 1.03 H new ATOM 0 HG23 ILE A 37 -1.175 1.473 -7.162 1.00 1.03 H new ATOM 0 HD11 ILE A 37 -0.263 2.229 -11.743 1.00 1.43 H new ATOM 0 HD12 ILE A 37 -0.891 0.586 -11.472 1.00 1.43 H new ATOM 0 HD13 ILE A 37 -2.018 1.933 -11.762 1.00 1.43 H new ATOM 580 N GLU A 38 -2.466 -1.425 -6.866 1.00 0.37 N ATOM 581 CA GLU A 38 -3.230 -1.696 -5.664 1.00 0.42 C ATOM 582 C GLU A 38 -2.527 -0.917 -4.547 1.00 0.43 C ATOM 583 O GLU A 38 -1.341 -0.587 -4.673 1.00 0.49 O ATOM 584 CB GLU A 38 -3.300 -3.216 -5.448 1.00 0.55 C ATOM 585 CG GLU A 38 -4.121 -3.657 -4.225 1.00 0.90 C ATOM 586 CD GLU A 38 -3.341 -3.605 -2.915 1.00 2.45 C ATOM 587 OE1 GLU A 38 -2.161 -3.198 -2.969 1.00 3.49 O ATOM 588 OE2 GLU A 38 -3.934 -3.966 -1.879 1.00 3.56 O ATOM 0 H GLU A 38 -1.465 -1.575 -6.738 1.00 0.37 H new ATOM 0 HA GLU A 38 -4.270 -1.371 -5.709 1.00 0.42 H new ATOM 0 HB2 GLU A 38 -3.727 -3.676 -6.339 1.00 0.55 H new ATOM 0 HB3 GLU A 38 -2.286 -3.601 -5.345 1.00 0.55 H new ATOM 0 HG2 GLU A 38 -5.001 -3.020 -4.140 1.00 0.90 H new ATOM 0 HG3 GLU A 38 -4.478 -4.674 -4.385 1.00 0.90 H new ATOM 595 N ARG A 39 -3.260 -0.544 -3.496 1.00 0.60 N ATOM 596 CA ARG A 39 -2.700 0.068 -2.321 1.00 0.53 C ATOM 597 C ARG A 39 -3.393 -0.486 -1.094 1.00 0.63 C ATOM 598 O ARG A 39 -4.583 -0.795 -1.157 1.00 0.95 O ATOM 599 CB ARG A 39 -2.938 1.563 -2.400 1.00 0.71 C ATOM 600 CG ARG A 39 -2.109 2.206 -3.507 1.00 1.24 C ATOM 601 CD ARG A 39 -1.974 3.676 -3.145 1.00 1.36 C ATOM 602 NE ARG A 39 -1.486 4.479 -4.277 1.00 1.41 N ATOM 603 CZ ARG A 39 -0.249 4.934 -4.497 1.00 2.56 C ATOM 604 NH1 ARG A 39 0.746 4.712 -3.645 1.00 4.45 N ATOM 605 NH2 ARG A 39 -0.005 5.651 -5.596 1.00 2.66 N ATOM 0 H ARG A 39 -4.272 -0.666 -3.451 1.00 0.60 H new ATOM 0 HA ARG A 39 -1.632 -0.139 -2.259 1.00 0.53 H new ATOM 0 HB2 ARG A 39 -3.996 1.755 -2.579 1.00 0.71 H new ATOM 0 HB3 ARG A 39 -2.688 2.023 -1.444 1.00 0.71 H new ATOM 0 HG2 ARG A 39 -1.130 1.733 -3.583 1.00 1.24 H new ATOM 0 HG3 ARG A 39 -2.596 2.088 -4.475 1.00 1.24 H new ATOM 0 HD2 ARG A 39 -2.941 4.059 -2.818 1.00 1.36 H new ATOM 0 HD3 ARG A 39 -1.289 3.781 -2.304 1.00 1.36 H new ATOM 0 HE ARG A 39 -2.181 4.719 -4.984 1.00 1.41 H new ATOM 0 HH11 ARG A 39 0.577 4.179 -2.792 1.00 4.45 H new ATOM 0 HH12 ARG A 39 1.678 5.074 -3.844 1.00 4.45 H new ATOM 0 HH21 ARG A 39 -0.758 5.846 -6.256 1.00 2.66 H new ATOM 0 HH22 ARG A 39 0.935 6.004 -5.776 1.00 2.66 H new ATOM 619 N GLY A 40 -2.672 -0.542 0.026 1.00 0.45 N ATOM 620 CA GLY A 40 -3.224 -1.067 1.256 1.00 0.43 C ATOM 621 C GLY A 40 -2.423 -0.583 2.456 1.00 0.40 C ATOM 622 O GLY A 40 -1.575 0.302 2.340 1.00 0.44 O ATOM 0 H GLY A 40 -1.704 -0.228 0.098 1.00 0.45 H new ATOM 0 HA2 GLY A 40 -4.263 -0.754 1.356 1.00 0.43 H new ATOM 0 HA3 GLY A 40 -3.220 -2.157 1.226 1.00 0.43 H new ATOM 626 N CYS A 41 -2.729 -1.164 3.614 1.00 0.44 N ATOM 627 CA CYS A 41 -2.237 -0.735 4.912 1.00 0.37 C ATOM 628 C CYS A 41 -1.182 -1.676 5.448 1.00 0.37 C ATOM 629 O CYS A 41 -1.183 -2.871 5.170 1.00 0.51 O ATOM 630 CB CYS A 41 -3.400 -0.644 5.890 1.00 0.41 C ATOM 631 SG CYS A 41 -3.097 -0.890 7.655 1.00 1.07 S ATOM 0 H CYS A 41 -3.347 -1.973 3.671 1.00 0.44 H new ATOM 0 HA CYS A 41 -1.775 0.245 4.794 1.00 0.37 H new ATOM 0 HB2 CYS A 41 -3.852 0.341 5.770 1.00 0.41 H new ATOM 0 HB3 CYS A 41 -4.145 -1.377 5.581 1.00 0.41 H new ATOM 636 N GLY A 42 -0.290 -1.103 6.237 1.00 0.42 N ATOM 637 CA GLY A 42 0.841 -1.818 6.796 1.00 0.55 C ATOM 638 C GLY A 42 1.899 -2.085 5.726 1.00 0.42 C ATOM 639 O GLY A 42 2.079 -1.253 4.833 1.00 0.43 O ATOM 0 H GLY A 42 -0.332 -0.121 6.509 1.00 0.42 H new ATOM 0 HA2 GLY A 42 1.278 -1.238 7.609 1.00 0.55 H new ATOM 0 HA3 GLY A 42 0.504 -2.762 7.224 1.00 0.55 H new ATOM 643 N CYS A 43 2.609 -3.219 5.793 1.00 0.42 N ATOM 644 CA CYS A 43 3.633 -3.544 4.801 1.00 0.43 C ATOM 645 C CYS A 43 3.837 -5.057 4.623 1.00 0.44 C ATOM 646 O CYS A 43 4.830 -5.606 5.099 1.00 0.50 O ATOM 647 CB CYS A 43 4.950 -2.853 5.171 1.00 0.47 C ATOM 648 SG CYS A 43 6.225 -3.066 3.908 1.00 0.96 S ATOM 0 H CYS A 43 2.491 -3.922 6.522 1.00 0.42 H new ATOM 0 HA CYS A 43 3.284 -3.171 3.838 1.00 0.43 H new ATOM 0 HB2 CYS A 43 4.768 -1.789 5.322 1.00 0.47 H new ATOM 0 HB3 CYS A 43 5.312 -3.252 6.118 1.00 0.47 H new ATOM 653 N PRO A 44 2.931 -5.755 3.916 1.00 0.45 N ATOM 654 CA PRO A 44 3.076 -7.168 3.622 1.00 0.45 C ATOM 655 C PRO A 44 3.894 -7.386 2.335 1.00 0.56 C ATOM 656 O PRO A 44 3.906 -6.527 1.449 1.00 0.91 O ATOM 657 CB PRO A 44 1.646 -7.679 3.453 1.00 0.48 C ATOM 658 CG PRO A 44 0.928 -6.476 2.838 1.00 0.56 C ATOM 659 CD PRO A 44 1.653 -5.265 3.435 1.00 0.50 C ATOM 0 HA PRO A 44 3.612 -7.696 4.411 1.00 0.45 H new ATOM 0 HB2 PRO A 44 1.603 -8.552 2.802 1.00 0.48 H new ATOM 0 HB3 PRO A 44 1.205 -7.970 4.406 1.00 0.48 H new ATOM 0 HG2 PRO A 44 0.995 -6.485 1.750 1.00 0.56 H new ATOM 0 HG3 PRO A 44 -0.132 -6.471 3.092 1.00 0.56 H new ATOM 0 HD2 PRO A 44 1.792 -4.486 2.685 1.00 0.50 H new ATOM 0 HD3 PRO A 44 1.074 -4.826 4.247 1.00 0.50 H new ATOM 667 N LYS A 45 4.547 -8.550 2.227 1.00 0.54 N ATOM 668 CA LYS A 45 5.339 -8.994 1.080 1.00 0.55 C ATOM 669 C LYS A 45 4.439 -9.665 0.031 1.00 0.57 C ATOM 670 O LYS A 45 3.294 -10.007 0.313 1.00 0.74 O ATOM 671 CB LYS A 45 6.440 -9.937 1.610 1.00 0.70 C ATOM 672 CG LYS A 45 7.320 -10.647 0.565 1.00 0.71 C ATOM 673 CD LYS A 45 8.399 -11.548 1.189 1.00 1.52 C ATOM 674 CE LYS A 45 9.507 -10.824 1.972 1.00 2.56 C ATOM 675 NZ LYS A 45 10.297 -9.908 1.122 1.00 3.42 N ATOM 0 H LYS A 45 4.535 -9.241 2.977 1.00 0.54 H new ATOM 0 HA LYS A 45 5.809 -8.150 0.575 1.00 0.55 H new ATOM 0 HB2 LYS A 45 7.092 -9.360 2.265 1.00 0.70 H new ATOM 0 HB3 LYS A 45 5.964 -10.700 2.226 1.00 0.70 H new ATOM 0 HG2 LYS A 45 6.685 -11.249 -0.085 1.00 0.71 H new ATOM 0 HG3 LYS A 45 7.801 -9.898 -0.064 1.00 0.71 H new ATOM 0 HD2 LYS A 45 7.911 -12.256 1.859 1.00 1.52 H new ATOM 0 HD3 LYS A 45 8.864 -12.130 0.393 1.00 1.52 H new ATOM 0 HE2 LYS A 45 9.059 -10.260 2.790 1.00 2.56 H new ATOM 0 HE3 LYS A 45 10.172 -11.562 2.420 1.00 2.56 H new ATOM 0 HZ1 LYS A 45 11.040 -9.458 1.694 1.00 3.42 H new ATOM 0 HZ2 LYS A 45 10.734 -10.445 0.346 1.00 3.42 H new ATOM 0 HZ3 LYS A 45 9.673 -9.175 0.728 1.00 3.42 H new ATOM 689 N VAL A 46 4.984 -9.860 -1.174 1.00 0.56 N ATOM 690 CA VAL A 46 4.387 -10.604 -2.283 1.00 0.79 C ATOM 691 C VAL A 46 5.463 -11.444 -2.978 1.00 0.74 C ATOM 692 O VAL A 46 6.632 -11.401 -2.589 1.00 0.72 O ATOM 693 CB VAL A 46 3.696 -9.650 -3.280 1.00 1.09 C ATOM 694 CG1 VAL A 46 2.324 -9.237 -2.748 1.00 1.83 C ATOM 695 CG2 VAL A 46 4.564 -8.432 -3.623 1.00 1.00 C ATOM 0 H VAL A 46 5.901 -9.483 -1.412 1.00 0.56 H new ATOM 0 HA VAL A 46 3.621 -11.272 -1.888 1.00 0.79 H new ATOM 0 HB VAL A 46 3.555 -10.191 -4.216 1.00 1.09 H new ATOM 0 HG11 VAL A 46 1.845 -8.564 -3.459 1.00 1.83 H new ATOM 0 HG12 VAL A 46 1.704 -10.123 -2.614 1.00 1.83 H new ATOM 0 HG13 VAL A 46 2.443 -8.729 -1.791 1.00 1.83 H new ATOM 0 HG21 VAL A 46 4.032 -7.793 -4.328 1.00 1.00 H new ATOM 0 HG22 VAL A 46 4.778 -7.870 -2.714 1.00 1.00 H new ATOM 0 HG23 VAL A 46 5.499 -8.767 -4.072 1.00 1.00 H new ATOM 705 N LYS A 47 5.057 -12.214 -3.995 1.00 0.98 N ATOM 706 CA LYS A 47 5.946 -12.981 -4.861 1.00 1.08 C ATOM 707 C LYS A 47 6.741 -12.030 -5.770 1.00 0.82 C ATOM 708 O LYS A 47 6.452 -10.834 -5.823 1.00 0.65 O ATOM 709 CB LYS A 47 5.108 -13.979 -5.687 1.00 1.42 C ATOM 710 CG LYS A 47 5.243 -15.445 -5.248 1.00 2.84 C ATOM 711 CD LYS A 47 4.591 -15.692 -3.878 1.00 3.50 C ATOM 712 CE LYS A 47 4.805 -17.129 -3.373 1.00 4.83 C ATOM 713 NZ LYS A 47 4.166 -18.152 -4.232 1.00 4.91 N ATOM 0 H LYS A 47 4.073 -12.320 -4.241 1.00 0.98 H new ATOM 0 HA LYS A 47 6.662 -13.542 -4.260 1.00 1.08 H new ATOM 0 HB2 LYS A 47 4.059 -13.690 -5.625 1.00 1.42 H new ATOM 0 HB3 LYS A 47 5.400 -13.899 -6.734 1.00 1.42 H new ATOM 0 HG2 LYS A 47 4.780 -16.092 -5.993 1.00 2.84 H new ATOM 0 HG3 LYS A 47 6.298 -15.715 -5.203 1.00 2.84 H new ATOM 0 HD2 LYS A 47 5.002 -14.990 -3.152 1.00 3.50 H new ATOM 0 HD3 LYS A 47 3.522 -15.490 -3.946 1.00 3.50 H new ATOM 0 HE2 LYS A 47 5.875 -17.331 -3.314 1.00 4.83 H new ATOM 0 HE3 LYS A 47 4.408 -17.214 -2.361 1.00 4.83 H new ATOM 0 HZ1 LYS A 47 4.347 -19.098 -3.839 1.00 4.91 H new ATOM 0 HZ2 LYS A 47 3.141 -17.983 -4.269 1.00 4.91 H new ATOM 0 HZ3 LYS A 47 4.562 -18.095 -5.192 1.00 4.91 H new ATOM 727 N PRO A 48 7.746 -12.548 -6.491 1.00 0.91 N ATOM 728 CA PRO A 48 8.574 -11.750 -7.373 1.00 0.81 C ATOM 729 C PRO A 48 7.800 -11.433 -8.655 1.00 0.66 C ATOM 730 O PRO A 48 6.756 -12.022 -8.929 1.00 0.72 O ATOM 731 CB PRO A 48 9.822 -12.601 -7.617 1.00 1.11 C ATOM 732 CG PRO A 48 9.306 -14.037 -7.519 1.00 1.31 C ATOM 733 CD PRO A 48 8.118 -13.951 -6.555 1.00 1.20 C ATOM 0 HA PRO A 48 8.855 -10.783 -6.956 1.00 0.81 H new ATOM 0 HB2 PRO A 48 10.260 -12.399 -8.594 1.00 1.11 H new ATOM 0 HB3 PRO A 48 10.594 -12.401 -6.874 1.00 1.11 H new ATOM 0 HG2 PRO A 48 9.000 -14.416 -8.494 1.00 1.31 H new ATOM 0 HG3 PRO A 48 10.075 -14.711 -7.142 1.00 1.31 H new ATOM 0 HD2 PRO A 48 7.285 -14.558 -6.909 1.00 1.20 H new ATOM 0 HD3 PRO A 48 8.390 -14.327 -5.569 1.00 1.20 H new ATOM 741 N GLY A 49 8.296 -10.469 -9.433 1.00 0.57 N ATOM 742 CA GLY A 49 7.628 -9.990 -10.629 1.00 0.48 C ATOM 743 C GLY A 49 6.322 -9.243 -10.329 1.00 0.49 C ATOM 744 O GLY A 49 5.529 -9.005 -11.240 1.00 0.98 O ATOM 0 H GLY A 49 9.181 -9.999 -9.243 1.00 0.57 H new ATOM 0 HA2 GLY A 49 8.301 -9.328 -11.174 1.00 0.48 H new ATOM 0 HA3 GLY A 49 7.414 -10.836 -11.282 1.00 0.48 H new ATOM 748 N VAL A 50 6.124 -8.845 -9.065 1.00 0.45 N ATOM 749 CA VAL A 50 5.059 -7.977 -8.592 1.00 0.51 C ATOM 750 C VAL A 50 5.762 -6.870 -7.809 1.00 0.48 C ATOM 751 O VAL A 50 6.475 -7.161 -6.849 1.00 0.56 O ATOM 752 CB VAL A 50 4.088 -8.776 -7.702 1.00 0.65 C ATOM 753 CG1 VAL A 50 2.987 -7.867 -7.139 1.00 0.77 C ATOM 754 CG2 VAL A 50 3.435 -9.916 -8.494 1.00 0.83 C ATOM 0 H VAL A 50 6.742 -9.142 -8.310 1.00 0.45 H new ATOM 0 HA VAL A 50 4.462 -7.562 -9.404 1.00 0.51 H new ATOM 0 HB VAL A 50 4.669 -9.192 -6.879 1.00 0.65 H new ATOM 0 HG11 VAL A 50 2.314 -8.454 -6.514 1.00 0.77 H new ATOM 0 HG12 VAL A 50 3.439 -7.075 -6.541 1.00 0.77 H new ATOM 0 HG13 VAL A 50 2.425 -7.425 -7.961 1.00 0.77 H new ATOM 0 HG21 VAL A 50 2.754 -10.466 -7.845 1.00 0.83 H new ATOM 0 HG22 VAL A 50 2.880 -9.503 -9.336 1.00 0.83 H new ATOM 0 HG23 VAL A 50 4.207 -10.590 -8.865 1.00 0.83 H new ATOM 764 N GLY A 51 5.623 -5.615 -8.238 1.00 0.52 N ATOM 765 CA GLY A 51 6.249 -4.496 -7.583 1.00 0.55 C ATOM 766 C GLY A 51 5.518 -4.139 -6.304 1.00 0.44 C ATOM 767 O GLY A 51 4.343 -4.459 -6.116 1.00 0.46 O ATOM 0 H GLY A 51 5.068 -5.359 -9.054 1.00 0.52 H new ATOM 0 HA2 GLY A 51 7.288 -4.736 -7.358 1.00 0.55 H new ATOM 0 HA3 GLY A 51 6.259 -3.636 -8.253 1.00 0.55 H new ATOM 771 N ILE A 52 6.246 -3.449 -5.434 1.00 0.42 N ATOM 772 CA ILE A 52 5.846 -3.158 -4.071 1.00 0.30 C ATOM 773 C ILE A 52 6.589 -1.918 -3.588 1.00 0.35 C ATOM 774 O ILE A 52 7.732 -1.697 -3.982 1.00 0.46 O ATOM 775 CB ILE A 52 6.111 -4.391 -3.181 1.00 0.32 C ATOM 776 CG1 ILE A 52 5.510 -4.260 -1.768 1.00 0.41 C ATOM 777 CG2 ILE A 52 7.589 -4.806 -3.145 1.00 0.49 C ATOM 778 CD1 ILE A 52 6.420 -3.740 -0.653 1.00 1.66 C ATOM 0 H ILE A 52 7.161 -3.066 -5.670 1.00 0.42 H new ATOM 0 HA ILE A 52 4.778 -2.946 -4.018 1.00 0.30 H new ATOM 0 HB ILE A 52 5.577 -5.208 -3.666 1.00 0.32 H new ATOM 0 HG12 ILE A 52 4.646 -3.599 -1.831 1.00 0.41 H new ATOM 0 HG13 ILE A 52 5.140 -5.241 -1.469 1.00 0.41 H new ATOM 0 HG21 ILE A 52 7.706 -5.678 -2.502 1.00 0.49 H new ATOM 0 HG22 ILE A 52 7.923 -5.051 -4.153 1.00 0.49 H new ATOM 0 HG23 ILE A 52 8.188 -3.984 -2.754 1.00 0.49 H new ATOM 0 HD11 ILE A 52 5.863 -3.701 0.283 1.00 1.66 H new ATOM 0 HD12 ILE A 52 7.274 -4.408 -0.539 1.00 1.66 H new ATOM 0 HD13 ILE A 52 6.772 -2.740 -0.907 1.00 1.66 H new ATOM 790 N HIS A 53 5.953 -1.111 -2.736 1.00 0.32 N ATOM 791 CA HIS A 53 6.626 -0.052 -1.998 1.00 0.35 C ATOM 792 C HIS A 53 5.849 0.169 -0.702 1.00 0.34 C ATOM 793 O HIS A 53 4.637 -0.039 -0.692 1.00 0.41 O ATOM 794 CB HIS A 53 6.704 1.215 -2.865 1.00 0.44 C ATOM 795 CG HIS A 53 7.496 2.368 -2.285 1.00 0.95 C ATOM 796 ND1 HIS A 53 7.274 3.708 -2.560 1.00 2.32 N ATOM 797 CD2 HIS A 53 8.623 2.279 -1.511 1.00 1.94 C ATOM 798 CE1 HIS A 53 8.234 4.419 -1.939 1.00 2.54 C ATOM 799 NE2 HIS A 53 9.057 3.572 -1.288 1.00 2.28 N ATOM 0 H HIS A 53 4.954 -1.178 -2.541 1.00 0.32 H new ATOM 0 HA HIS A 53 7.653 -0.321 -1.750 1.00 0.35 H new ATOM 0 HB2 HIS A 53 7.142 0.947 -3.827 1.00 0.44 H new ATOM 0 HB3 HIS A 53 5.689 1.560 -3.062 1.00 0.44 H new ATOM 0 HD2 HIS A 53 9.083 1.373 -1.146 1.00 1.94 H new ATOM 0 HE1 HIS A 53 8.330 5.495 -1.959 1.00 2.54 H new ATOM 0 HE2 HIS A 53 9.864 3.841 -0.725 1.00 2.28 H new ATOM 808 N CYS A 54 6.534 0.557 0.377 1.00 0.45 N ATOM 809 CA CYS A 54 5.948 0.831 1.682 1.00 0.40 C ATOM 810 C CYS A 54 6.511 2.145 2.201 1.00 0.38 C ATOM 811 O CYS A 54 7.566 2.578 1.730 1.00 0.42 O ATOM 812 CB CYS A 54 6.280 -0.284 2.677 1.00 0.52 C ATOM 813 SG CYS A 54 5.556 -1.895 2.329 1.00 1.38 S ATOM 0 H CYS A 54 7.545 0.692 0.361 1.00 0.45 H new ATOM 0 HA CYS A 54 4.865 0.888 1.578 1.00 0.40 H new ATOM 0 HB2 CYS A 54 7.363 -0.396 2.718 1.00 0.52 H new ATOM 0 HB3 CYS A 54 5.954 0.032 3.668 1.00 0.52 H new ATOM 818 N CYS A 55 5.822 2.763 3.163 1.00 0.36 N ATOM 819 CA CYS A 55 6.258 3.978 3.830 1.00 0.41 C ATOM 820 C CYS A 55 5.460 4.164 5.117 1.00 0.36 C ATOM 821 O CYS A 55 4.427 3.518 5.303 1.00 0.36 O ATOM 822 CB CYS A 55 6.118 5.182 2.897 1.00 0.61 C ATOM 823 SG CYS A 55 4.533 5.345 2.032 1.00 0.69 S ATOM 0 H CYS A 55 4.924 2.419 3.503 1.00 0.36 H new ATOM 0 HA CYS A 55 7.313 3.894 4.090 1.00 0.41 H new ATOM 0 HB2 CYS A 55 6.285 6.088 3.480 1.00 0.61 H new ATOM 0 HB3 CYS A 55 6.912 5.132 2.151 1.00 0.61 H new ATOM 828 N GLN A 56 5.981 5.008 6.014 1.00 0.48 N ATOM 829 CA GLN A 56 5.551 5.124 7.405 1.00 0.44 C ATOM 830 C GLN A 56 4.988 6.510 7.737 1.00 0.46 C ATOM 831 O GLN A 56 5.280 7.062 8.800 1.00 0.66 O ATOM 832 CB GLN A 56 6.712 4.762 8.351 1.00 0.60 C ATOM 833 CG GLN A 56 7.424 3.441 8.016 1.00 1.64 C ATOM 834 CD GLN A 56 8.580 3.607 7.026 1.00 2.53 C ATOM 835 OE1 GLN A 56 8.639 4.567 6.261 1.00 3.54 O ATOM 836 NE2 GLN A 56 9.527 2.671 7.034 1.00 3.56 N ATOM 0 H GLN A 56 6.739 5.649 5.780 1.00 0.48 H new ATOM 0 HA GLN A 56 4.735 4.416 7.551 1.00 0.44 H new ATOM 0 HB2 GLN A 56 7.444 5.569 8.331 1.00 0.60 H new ATOM 0 HB3 GLN A 56 6.329 4.704 9.370 1.00 0.60 H new ATOM 0 HG2 GLN A 56 7.805 2.998 8.937 1.00 1.64 H new ATOM 0 HG3 GLN A 56 6.699 2.741 7.602 1.00 1.64 H new ATOM 0 HE21 GLN A 56 9.459 1.882 7.677 1.00 3.56 H new ATOM 0 HE22 GLN A 56 10.320 2.743 6.397 1.00 3.56 H new ATOM 845 N SER A 57 4.129 7.065 6.880 1.00 0.42 N ATOM 846 CA SER A 57 3.427 8.320 7.150 1.00 0.41 C ATOM 847 C SER A 57 1.951 8.173 6.778 1.00 0.44 C ATOM 848 O SER A 57 1.593 7.366 5.918 1.00 0.50 O ATOM 849 CB SER A 57 4.086 9.511 6.431 1.00 0.44 C ATOM 850 OG SER A 57 5.291 9.133 5.789 1.00 1.14 O ATOM 0 H SER A 57 3.900 6.654 5.975 1.00 0.42 H new ATOM 0 HA SER A 57 3.495 8.535 8.216 1.00 0.41 H new ATOM 0 HB2 SER A 57 3.394 9.920 5.695 1.00 0.44 H new ATOM 0 HB3 SER A 57 4.290 10.303 7.151 1.00 0.44 H new ATOM 0 HG SER A 57 5.682 9.912 5.341 1.00 1.14 H new ATOM 856 N ASP A 58 1.092 8.944 7.439 1.00 0.49 N ATOM 857 CA ASP A 58 -0.341 8.943 7.193 1.00 0.58 C ATOM 858 C ASP A 58 -0.565 9.290 5.725 1.00 0.59 C ATOM 859 O ASP A 58 -0.009 10.277 5.247 1.00 0.66 O ATOM 860 CB ASP A 58 -1.033 9.961 8.113 1.00 0.65 C ATOM 861 CG ASP A 58 -0.450 9.909 9.514 1.00 2.01 C ATOM 862 OD1 ASP A 58 0.682 10.424 9.658 1.00 3.31 O ATOM 863 OD2 ASP A 58 -1.000 9.180 10.367 1.00 3.04 O ATOM 0 H ASP A 58 1.379 9.595 8.170 1.00 0.49 H new ATOM 0 HA ASP A 58 -0.768 7.963 7.407 1.00 0.58 H new ATOM 0 HB2 ASP A 58 -0.917 10.965 7.704 1.00 0.65 H new ATOM 0 HB3 ASP A 58 -2.102 9.754 8.152 1.00 0.65 H new ATOM 868 N LYS A 59 -1.337 8.473 5.004 1.00 0.61 N ATOM 869 CA LYS A 59 -1.639 8.697 3.590 1.00 0.64 C ATOM 870 C LYS A 59 -0.375 8.724 2.709 1.00 0.59 C ATOM 871 O LYS A 59 -0.444 9.225 1.588 1.00 0.72 O ATOM 872 CB LYS A 59 -2.417 10.019 3.428 1.00 0.73 C ATOM 873 CG LYS A 59 -3.733 10.075 4.212 1.00 0.94 C ATOM 874 CD LYS A 59 -4.185 11.513 4.529 1.00 1.10 C ATOM 875 CE LYS A 59 -4.220 12.482 3.330 1.00 1.75 C ATOM 876 NZ LYS A 59 -2.894 13.058 3.008 1.00 3.24 N ATOM 0 H LYS A 59 -1.772 7.634 5.388 1.00 0.61 H new ATOM 0 HA LYS A 59 -2.247 7.857 3.253 1.00 0.64 H new ATOM 0 HB2 LYS A 59 -1.781 10.844 3.749 1.00 0.73 H new ATOM 0 HB3 LYS A 59 -2.630 10.174 2.370 1.00 0.73 H new ATOM 0 HG2 LYS A 59 -4.513 9.573 3.639 1.00 0.94 H new ATOM 0 HG3 LYS A 59 -3.618 9.523 5.145 1.00 0.94 H new ATOM 0 HD2 LYS A 59 -5.181 11.472 4.969 1.00 1.10 H new ATOM 0 HD3 LYS A 59 -3.518 11.925 5.287 1.00 1.10 H new ATOM 0 HE2 LYS A 59 -4.602 11.955 2.456 1.00 1.75 H new ATOM 0 HE3 LYS A 59 -4.918 13.291 3.545 1.00 1.75 H new ATOM 0 HZ1 LYS A 59 -3.014 14.025 2.646 1.00 3.24 H new ATOM 0 HZ2 LYS A 59 -2.308 13.080 3.867 1.00 3.24 H new ATOM 0 HZ3 LYS A 59 -2.428 12.473 2.285 1.00 3.24 H new ATOM 890 N CYS A 60 0.770 8.210 3.179 1.00 0.58 N ATOM 891 CA CYS A 60 2.025 8.307 2.431 1.00 0.59 C ATOM 892 C CYS A 60 1.948 7.571 1.098 1.00 0.63 C ATOM 893 O CYS A 60 2.566 7.982 0.118 1.00 0.79 O ATOM 894 CB CYS A 60 3.197 7.785 3.263 1.00 0.53 C ATOM 895 SG CYS A 60 3.227 5.995 3.501 1.00 0.45 S ATOM 0 H CYS A 60 0.850 7.724 4.072 1.00 0.58 H new ATOM 0 HA CYS A 60 2.192 9.363 2.217 1.00 0.59 H new ATOM 0 HB2 CYS A 60 4.127 8.088 2.783 1.00 0.53 H new ATOM 0 HB3 CYS A 60 3.172 8.266 4.241 1.00 0.53 H new ATOM 900 N ASN A 61 1.172 6.488 1.038 1.00 0.55 N ATOM 901 CA ASN A 61 0.990 5.698 -0.164 1.00 0.62 C ATOM 902 C ASN A 61 0.033 6.390 -1.135 1.00 0.93 C ATOM 903 O ASN A 61 -0.991 5.836 -1.514 1.00 1.29 O ATOM 904 CB ASN A 61 0.551 4.270 0.198 1.00 0.51 C ATOM 905 CG ASN A 61 -0.854 4.172 0.791 1.00 0.45 C ATOM 906 OD1 ASN A 61 -1.373 5.117 1.381 1.00 0.52 O ATOM 907 ND2 ASN A 61 -1.465 3.001 0.659 1.00 0.43 N ATOM 0 H ASN A 61 0.648 6.136 1.839 1.00 0.55 H new ATOM 0 HA ASN A 61 1.944 5.615 -0.685 1.00 0.62 H new ATOM 0 HB2 ASN A 61 0.598 3.651 -0.698 1.00 0.51 H new ATOM 0 HB3 ASN A 61 1.263 3.854 0.911 1.00 0.51 H new ATOM 0 HD21 ASN A 61 -2.395 2.864 1.054 1.00 0.43 H new ATOM 0 HD22 ASN A 61 -1.004 2.238 0.163 1.00 0.43 H new ATOM 914 N TYR A 62 0.396 7.570 -1.614 1.00 0.95 N ATOM 915 CA TYR A 62 -0.240 8.191 -2.770 1.00 1.20 C ATOM 916 C TYR A 62 0.691 8.029 -3.978 1.00 1.98 C ATOM 917 O TYR A 62 1.549 7.146 -3.905 1.00 2.56 O ATOM 918 CB TYR A 62 -0.533 9.659 -2.420 1.00 1.26 C ATOM 919 CG TYR A 62 -1.690 10.384 -3.088 1.00 1.38 C ATOM 920 CD1 TYR A 62 -2.397 9.855 -4.185 1.00 1.71 C ATOM 921 CD2 TYR A 62 -2.057 11.641 -2.573 1.00 2.51 C ATOM 922 CE1 TYR A 62 -3.543 10.512 -4.664 1.00 2.08 C ATOM 923 CE2 TYR A 62 -3.162 12.333 -3.097 1.00 2.72 C ATOM 924 CZ TYR A 62 -3.919 11.756 -4.131 1.00 2.09 C ATOM 925 OH TYR A 62 -5.045 12.371 -4.587 1.00 2.56 O ATOM 0 H TYR A 62 1.146 8.130 -1.209 1.00 0.95 H new ATOM 0 HA TYR A 62 -1.188 7.720 -3.029 1.00 1.20 H new ATOM 0 HB2 TYR A 62 -0.698 9.709 -1.344 1.00 1.26 H new ATOM 0 HB3 TYR A 62 0.372 10.229 -2.631 1.00 1.26 H new ATOM 0 HD1 TYR A 62 -2.059 8.945 -4.658 1.00 1.71 H new ATOM 0 HD2 TYR A 62 -1.484 12.078 -1.768 1.00 2.51 H new ATOM 0 HE1 TYR A 62 -4.137 10.059 -5.444 1.00 2.08 H new ATOM 0 HE2 TYR A 62 -3.428 13.304 -2.707 1.00 2.72 H new ATOM 0 HH TYR A 62 -5.166 13.222 -4.117 1.00 2.56 H new TER 935 TYR A 62