USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=17 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 46 HIS : no HD1:sc= -0.176 X(o=-0.18,f=-0.0012) USER MOD Set 1.2: A 48 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 39 HIS : no HE2:sc= -0.988 X(o=0.12,f=-0.29) USER MOD Set 2.2: A 44 HIS : no HE2:sc= 1.1 K(o=0.12,f=-6.2!) USER MOD Single : A 1 ALA N :NH3+ 164:sc= 1.23 (180deg=1.01) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0951 X(o=-0.095,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= -0.0366 (180deg=-0.255) USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= -0.067 (180deg=-0.477) USER MOD Single : A 21 LYS NZ :NH3+ 174:sc= 0.986 (180deg=0.91) USER MOD Single : A 22 SER OG : rot -87:sc= 1.21 USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= 1.2 (180deg=1.08) USER MOD Single : A 27 HIS :FLIP no HD1:sc=-0.00483 F(o=-0.66,f=-0.0048) USER MOD Single : A 28 TYR OH : rot -171:sc= -1.78! USER MOD Single : A 29 HIS :FLIP no HE2:sc= 0.157 F(o=-0.69,f=0.16) USER MOD Single : A 30 HIS : no HE2:sc= 0.741 K(o=0.74,f=-2.3!) USER MOD Single : A 33 LYS NZ :NH3+ -166:sc= 0.83 (180deg=0.51) USER MOD Single : A 38 TYR OH : rot 23:sc= -0.633 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -0.0763 X(o=-0.076,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.866 -12.043 -9.518 1.00 0.00 N ATOM 2 CA ALA A 1 -3.827 -11.399 -10.401 1.00 0.00 C ATOM 3 C ALA A 1 -3.578 -9.912 -10.389 1.00 0.00 C ATOM 4 O ALA A 1 -2.611 -9.455 -9.773 1.00 0.00 O ATOM 5 CB ALA A 1 -5.242 -11.707 -9.939 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.185 -13.009 -9.303 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.937 -12.081 -9.984 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.788 -11.500 -8.634 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.710 -11.776 -11.417 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.956 -11.222 -10.605 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.404 -12.785 -9.957 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.382 -11.336 -8.924 1.00 0.00 H new ATOM 11 N HIS A 2 -4.414 -9.158 -11.082 1.00 0.00 N ATOM 12 CA HIS A 2 -4.301 -7.710 -11.100 1.00 0.00 C ATOM 13 C HIS A 2 -4.791 -7.159 -9.779 1.00 0.00 C ATOM 14 O HIS A 2 -5.979 -7.264 -9.456 1.00 0.00 O ATOM 15 CB HIS A 2 -5.096 -7.098 -12.262 1.00 0.00 C ATOM 16 CG HIS A 2 -4.583 -7.455 -13.619 1.00 0.00 C ATOM 17 ND1 HIS A 2 -5.014 -8.544 -14.342 1.00 0.00 N ATOM 18 CD2 HIS A 2 -3.650 -6.847 -14.382 1.00 0.00 C ATOM 19 CE1 HIS A 2 -4.345 -8.577 -15.490 1.00 0.00 C ATOM 20 NE2 HIS A 2 -3.499 -7.563 -15.567 1.00 0.00 N ATOM 0 H HIS A 2 -5.182 -9.527 -11.642 1.00 0.00 H new ATOM 0 HA HIS A 2 -3.254 -7.444 -11.246 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -6.135 -7.419 -12.184 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -5.089 -6.013 -12.159 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -3.109 -5.951 -14.117 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -4.474 -9.328 -16.255 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -2.865 -7.349 -16.337 1.00 0.00 H new ATOM 28 N CYS A 3 -3.880 -6.599 -9.034 1.00 0.00 N ATOM 29 CA CYS A 3 -4.126 -6.076 -7.715 1.00 0.00 C ATOM 30 C CYS A 3 -5.226 -5.024 -7.697 1.00 0.00 C ATOM 31 O CYS A 3 -5.142 -4.008 -8.393 1.00 0.00 O ATOM 32 CB CYS A 3 -2.836 -5.507 -7.171 1.00 0.00 C ATOM 33 SG CYS A 3 -1.502 -6.742 -7.052 1.00 0.00 S ATOM 0 H CYS A 3 -2.912 -6.489 -9.336 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.476 -6.893 -7.084 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.509 -4.688 -7.812 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.021 -5.084 -6.183 1.00 0.00 H new ATOM 38 N ASP A 4 -6.249 -5.293 -6.911 1.00 0.00 N ATOM 39 CA ASP A 4 -7.391 -4.384 -6.755 1.00 0.00 C ATOM 40 C ASP A 4 -8.030 -4.553 -5.396 1.00 0.00 C ATOM 41 O ASP A 4 -8.521 -3.598 -4.803 1.00 0.00 O ATOM 42 CB ASP A 4 -8.449 -4.607 -7.840 1.00 0.00 C ATOM 43 CG ASP A 4 -9.646 -3.682 -7.686 1.00 0.00 C ATOM 44 OD1 ASP A 4 -10.714 -4.130 -7.229 1.00 0.00 O ATOM 45 OD2 ASP A 4 -9.529 -2.480 -8.016 1.00 0.00 O ATOM 0 H ASP A 4 -6.322 -6.146 -6.357 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.003 -3.370 -6.853 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.998 -4.452 -8.820 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.787 -5.643 -7.805 1.00 0.00 H new ATOM 50 N HIS A 5 -8.016 -5.766 -4.896 1.00 0.00 N ATOM 51 CA HIS A 5 -8.598 -6.048 -3.612 1.00 0.00 C ATOM 52 C HIS A 5 -7.699 -5.540 -2.522 1.00 0.00 C ATOM 53 O HIS A 5 -6.500 -5.855 -2.489 1.00 0.00 O ATOM 54 CB HIS A 5 -8.890 -7.549 -3.435 1.00 0.00 C ATOM 55 CG HIS A 5 -9.992 -8.077 -4.322 1.00 0.00 C ATOM 56 ND1 HIS A 5 -10.763 -9.172 -4.017 1.00 0.00 N ATOM 57 CD2 HIS A 5 -10.425 -7.646 -5.527 1.00 0.00 C ATOM 58 CE1 HIS A 5 -11.620 -9.377 -5.019 1.00 0.00 C ATOM 59 NE2 HIS A 5 -11.454 -8.472 -5.971 1.00 0.00 N ATOM 0 H HIS A 5 -7.605 -6.574 -5.364 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.555 -5.530 -3.551 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -7.978 -8.111 -3.636 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.157 -7.735 -2.395 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.034 -6.794 -6.062 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.350 -10.173 -5.049 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.972 -8.396 -6.847 1.00 0.00 H new ATOM 67 N PHE A 6 -8.260 -4.705 -1.692 1.00 0.00 N ATOM 68 CA PHE A 6 -7.574 -4.132 -0.557 1.00 0.00 C ATOM 69 C PHE A 6 -7.188 -5.233 0.417 1.00 0.00 C ATOM 70 O PHE A 6 -8.042 -5.969 0.911 1.00 0.00 O ATOM 71 CB PHE A 6 -8.479 -3.082 0.111 1.00 0.00 C ATOM 72 CG PHE A 6 -7.974 -2.521 1.410 1.00 0.00 C ATOM 73 CD1 PHE A 6 -8.479 -2.997 2.609 1.00 0.00 C ATOM 74 CD2 PHE A 6 -7.015 -1.522 1.440 1.00 0.00 C ATOM 75 CE1 PHE A 6 -8.042 -2.495 3.808 1.00 0.00 C ATOM 76 CE2 PHE A 6 -6.575 -1.018 2.646 1.00 0.00 C ATOM 77 CZ PHE A 6 -7.091 -1.504 3.827 1.00 0.00 C ATOM 0 H PHE A 6 -9.227 -4.394 -1.784 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.660 -3.636 -0.884 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.626 -2.258 -0.587 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.457 -3.530 0.285 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.228 -3.775 2.599 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.610 -1.136 0.516 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.444 -2.878 4.734 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.825 -0.241 2.664 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.747 -1.105 4.770 1.00 0.00 H new ATOM 87 N LEU A 7 -5.920 -5.364 0.651 1.00 0.00 N ATOM 88 CA LEU A 7 -5.411 -6.386 1.524 1.00 0.00 C ATOM 89 C LEU A 7 -5.180 -5.834 2.910 1.00 0.00 C ATOM 90 O LEU A 7 -5.738 -6.328 3.894 1.00 0.00 O ATOM 91 CB LEU A 7 -4.115 -6.968 0.952 1.00 0.00 C ATOM 92 CG LEU A 7 -4.239 -7.693 -0.395 1.00 0.00 C ATOM 93 CD1 LEU A 7 -2.891 -8.195 -0.854 1.00 0.00 C ATOM 94 CD2 LEU A 7 -5.232 -8.841 -0.313 1.00 0.00 C ATOM 0 H LEU A 7 -5.202 -4.765 0.243 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.150 -7.184 1.596 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.394 -6.158 0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.701 -7.665 1.680 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.612 -6.976 -1.126 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.000 -8.706 -1.811 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.209 -7.353 -0.968 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.490 -8.889 -0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.298 -9.335 -1.282 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.898 -9.558 0.438 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.213 -8.455 -0.035 1.00 0.00 H new ATOM 106 N GLY A 8 -4.400 -4.792 2.992 1.00 0.00 N ATOM 107 CA GLY A 8 -4.081 -4.248 4.269 1.00 0.00 C ATOM 108 C GLY A 8 -3.498 -2.882 4.166 1.00 0.00 C ATOM 109 O GLY A 8 -3.433 -2.303 3.064 1.00 0.00 O ATOM 0 H GLY A 8 -3.981 -4.312 2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.981 -4.212 4.882 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.375 -4.906 4.777 1.00 0.00 H new ATOM 113 N GLU A 9 -3.049 -2.379 5.281 1.00 0.00 N ATOM 114 CA GLU A 9 -2.544 -1.036 5.385 1.00 0.00 C ATOM 115 C GLU A 9 -1.097 -1.075 5.798 1.00 0.00 C ATOM 116 O GLU A 9 -0.732 -1.787 6.740 1.00 0.00 O ATOM 117 CB GLU A 9 -3.355 -0.282 6.435 1.00 0.00 C ATOM 118 CG GLU A 9 -4.839 -0.284 6.148 1.00 0.00 C ATOM 119 CD GLU A 9 -5.656 0.274 7.265 1.00 0.00 C ATOM 120 OE1 GLU A 9 -5.991 -0.482 8.207 1.00 0.00 O ATOM 121 OE2 GLU A 9 -6.007 1.455 7.221 1.00 0.00 O ATOM 0 H GLU A 9 -3.022 -2.898 6.159 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.629 -0.533 4.422 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.179 -0.730 7.413 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.002 0.748 6.488 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.028 0.295 5.244 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.162 -1.305 5.946 1.00 0.00 H new ATOM 128 N ALA A 10 -0.282 -0.348 5.106 1.00 0.00 N ATOM 129 CA ALA A 10 1.114 -0.272 5.429 1.00 0.00 C ATOM 130 C ALA A 10 1.471 1.138 5.883 1.00 0.00 C ATOM 131 O ALA A 10 0.952 2.129 5.338 1.00 0.00 O ATOM 132 CB ALA A 10 1.966 -0.684 4.235 1.00 0.00 C ATOM 0 H ALA A 10 -0.560 0.212 4.300 1.00 0.00 H new ATOM 0 HA ALA A 10 1.320 -0.964 6.246 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.021 -0.619 4.501 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.725 -1.709 3.953 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.762 -0.019 3.396 1.00 0.00 H new ATOM 138 N PRO A 11 2.304 1.264 6.919 1.00 0.00 N ATOM 139 CA PRO A 11 2.791 2.553 7.365 1.00 0.00 C ATOM 140 C PRO A 11 3.966 3.011 6.492 1.00 0.00 C ATOM 141 O PRO A 11 5.109 2.598 6.696 1.00 0.00 O ATOM 142 CB PRO A 11 3.244 2.285 8.804 1.00 0.00 C ATOM 143 CG PRO A 11 3.624 0.839 8.829 1.00 0.00 C ATOM 144 CD PRO A 11 2.807 0.154 7.762 1.00 0.00 C ATOM 0 HA PRO A 11 2.043 3.343 7.301 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.088 2.919 9.076 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.445 2.495 9.515 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.690 0.716 8.638 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.424 0.404 9.808 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.413 -0.543 7.183 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.988 -0.420 8.195 1.00 0.00 H new ATOM 152 N VAL A 12 3.677 3.791 5.481 1.00 0.00 N ATOM 153 CA VAL A 12 4.709 4.233 4.561 1.00 0.00 C ATOM 154 C VAL A 12 4.873 5.734 4.622 1.00 0.00 C ATOM 155 O VAL A 12 4.054 6.480 4.084 1.00 0.00 O ATOM 156 CB VAL A 12 4.409 3.803 3.092 1.00 0.00 C ATOM 157 CG1 VAL A 12 5.528 4.237 2.152 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.202 2.302 3.000 1.00 0.00 C ATOM 0 H VAL A 12 2.740 4.135 5.270 1.00 0.00 H new ATOM 0 HA VAL A 12 5.636 3.751 4.873 1.00 0.00 H new ATOM 0 HB VAL A 12 3.490 4.301 2.784 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.291 3.924 1.135 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.629 5.322 2.183 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.465 3.776 2.465 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.994 2.026 1.966 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.102 1.789 3.339 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.361 2.012 3.629 1.00 0.00 H new ATOM 168 N TYR A 13 5.902 6.175 5.299 1.00 0.00 N ATOM 169 CA TYR A 13 6.187 7.575 5.401 1.00 0.00 C ATOM 170 C TYR A 13 7.701 7.746 5.426 1.00 0.00 C ATOM 171 O TYR A 13 8.381 6.970 6.096 1.00 0.00 O ATOM 172 CB TYR A 13 5.544 8.172 6.664 1.00 0.00 C ATOM 173 CG TYR A 13 5.550 9.685 6.694 1.00 0.00 C ATOM 174 CD1 TYR A 13 6.480 10.391 7.438 1.00 0.00 C ATOM 175 CD2 TYR A 13 4.616 10.407 5.966 1.00 0.00 C ATOM 176 CE1 TYR A 13 6.474 11.770 7.456 1.00 0.00 C ATOM 177 CE2 TYR A 13 4.607 11.779 5.978 1.00 0.00 C ATOM 178 CZ TYR A 13 5.534 12.455 6.724 1.00 0.00 C ATOM 179 OH TYR A 13 5.519 13.826 6.742 1.00 0.00 O ATOM 0 H TYR A 13 6.561 5.573 5.792 1.00 0.00 H new ATOM 0 HA TYR A 13 5.767 8.107 4.547 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.515 7.820 6.738 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.072 7.798 7.541 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.221 9.854 8.012 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.881 9.878 5.378 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.204 12.309 8.042 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.873 12.322 5.402 1.00 0.00 H new ATOM 0 HH TYR A 13 4.793 14.153 6.171 1.00 0.00 H new ATOM 189 N PRO A 14 8.270 8.714 4.671 1.00 0.00 N ATOM 190 CA PRO A 14 7.511 9.618 3.787 1.00 0.00 C ATOM 191 C PRO A 14 6.842 8.865 2.634 1.00 0.00 C ATOM 192 O PRO A 14 7.332 7.804 2.192 1.00 0.00 O ATOM 193 CB PRO A 14 8.571 10.591 3.267 1.00 0.00 C ATOM 194 CG PRO A 14 9.862 9.869 3.418 1.00 0.00 C ATOM 195 CD PRO A 14 9.712 9.005 4.636 1.00 0.00 C ATOM 0 HA PRO A 14 6.694 10.115 4.310 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.387 10.856 2.226 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.569 11.519 3.838 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.077 9.266 2.536 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.689 10.569 3.535 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.304 8.093 4.558 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.040 9.521 5.538 1.00 0.00 H new ATOM 203 N CYS A 15 5.751 9.393 2.169 1.00 0.00 N ATOM 204 CA CYS A 15 4.958 8.737 1.171 1.00 0.00 C ATOM 205 C CYS A 15 5.467 8.923 -0.236 1.00 0.00 C ATOM 206 O CYS A 15 5.460 10.030 -0.797 1.00 0.00 O ATOM 207 CB CYS A 15 3.500 9.145 1.247 1.00 0.00 C ATOM 208 SG CYS A 15 2.532 8.598 -0.195 1.00 0.00 S ATOM 0 H CYS A 15 5.383 10.295 2.472 1.00 0.00 H new ATOM 0 HA CYS A 15 5.047 7.676 1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.059 8.729 2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.436 10.230 1.330 1.00 0.00 H new ATOM 213 N LYS A 16 5.924 7.840 -0.790 1.00 0.00 N ATOM 214 CA LYS A 16 6.283 7.760 -2.170 1.00 0.00 C ATOM 215 C LYS A 16 5.528 6.617 -2.764 1.00 0.00 C ATOM 216 O LYS A 16 5.292 5.600 -2.088 1.00 0.00 O ATOM 217 CB LYS A 16 7.792 7.546 -2.413 1.00 0.00 C ATOM 218 CG LYS A 16 8.687 8.769 -2.260 1.00 0.00 C ATOM 219 CD LYS A 16 8.786 9.261 -0.841 1.00 0.00 C ATOM 220 CE LYS A 16 9.686 10.486 -0.739 1.00 0.00 C ATOM 221 NZ LYS A 16 11.068 10.224 -1.210 1.00 0.00 N ATOM 0 H LYS A 16 6.060 6.967 -0.280 1.00 0.00 H new ATOM 0 HA LYS A 16 6.034 8.715 -2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.143 6.779 -1.723 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.922 7.152 -3.421 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.686 8.527 -2.624 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.304 9.572 -2.890 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.791 9.507 -0.469 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.177 8.467 -0.205 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.255 11.298 -1.325 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.718 10.823 0.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.688 11.007 -0.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.414 9.336 -0.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.072 10.146 -2.247 1.00 0.00 H new ATOM 235 N GLU A 17 5.163 6.757 -4.001 1.00 0.00 N ATOM 236 CA GLU A 17 4.439 5.717 -4.711 1.00 0.00 C ATOM 237 C GLU A 17 5.382 4.557 -4.925 1.00 0.00 C ATOM 238 O GLU A 17 5.009 3.398 -4.771 1.00 0.00 O ATOM 239 CB GLU A 17 3.914 6.192 -6.074 1.00 0.00 C ATOM 240 CG GLU A 17 2.983 7.408 -6.064 1.00 0.00 C ATOM 241 CD GLU A 17 3.678 8.683 -5.671 1.00 0.00 C ATOM 242 OE1 GLU A 17 4.714 9.021 -6.292 1.00 0.00 O ATOM 243 OE2 GLU A 17 3.219 9.372 -4.757 1.00 0.00 O ATOM 0 H GLU A 17 5.353 7.590 -4.558 1.00 0.00 H new ATOM 0 HA GLU A 17 3.574 5.432 -4.112 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.770 6.424 -6.707 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.386 5.362 -6.544 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.546 7.531 -7.055 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.161 7.222 -5.373 1.00 0.00 H new ATOM 250 N LYS A 18 6.627 4.903 -5.248 1.00 0.00 N ATOM 251 CA LYS A 18 7.711 3.940 -5.406 1.00 0.00 C ATOM 252 C LYS A 18 7.903 3.147 -4.130 1.00 0.00 C ATOM 253 O LYS A 18 8.186 1.945 -4.167 1.00 0.00 O ATOM 254 CB LYS A 18 9.016 4.650 -5.756 1.00 0.00 C ATOM 255 CG LYS A 18 9.081 5.203 -7.160 1.00 0.00 C ATOM 256 CD LYS A 18 10.392 5.933 -7.389 1.00 0.00 C ATOM 257 CE LYS A 18 10.583 6.284 -8.850 1.00 0.00 C ATOM 258 NZ LYS A 18 10.664 5.076 -9.696 1.00 0.00 N ATOM 0 H LYS A 18 6.912 5.869 -5.408 1.00 0.00 H new ATOM 0 HA LYS A 18 7.443 3.263 -6.217 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.168 5.468 -5.051 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.841 3.952 -5.617 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.980 4.392 -7.881 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.246 5.883 -7.327 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.413 6.843 -6.789 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.220 5.310 -7.052 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.755 6.908 -9.186 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.493 6.872 -8.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.059 5.328 -10.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.278 4.372 -9.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.712 4.676 -9.821 1.00 0.00 H new ATOM 272 N ALA A 19 7.736 3.824 -3.011 1.00 0.00 N ATOM 273 CA ALA A 19 7.856 3.204 -1.724 1.00 0.00 C ATOM 274 C ALA A 19 6.685 2.274 -1.497 1.00 0.00 C ATOM 275 O ALA A 19 6.882 1.097 -1.316 1.00 0.00 O ATOM 276 CB ALA A 19 7.947 4.246 -0.624 1.00 0.00 C ATOM 0 H ALA A 19 7.514 4.819 -2.978 1.00 0.00 H new ATOM 0 HA ALA A 19 8.777 2.622 -1.697 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.037 3.749 0.342 1.00 0.00 H new ATOM 0 HB2 ALA A 19 8.821 4.876 -0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.048 4.863 -0.632 1.00 0.00 H new ATOM 282 N CYS A 20 5.470 2.802 -1.573 1.00 0.00 N ATOM 283 CA CYS A 20 4.251 2.006 -1.368 1.00 0.00 C ATOM 284 C CYS A 20 4.166 0.773 -2.256 1.00 0.00 C ATOM 285 O CYS A 20 3.901 -0.333 -1.769 1.00 0.00 O ATOM 286 CB CYS A 20 2.997 2.850 -1.528 1.00 0.00 C ATOM 287 SG CYS A 20 2.425 3.642 -0.008 1.00 0.00 S ATOM 0 H CYS A 20 5.295 3.786 -1.777 1.00 0.00 H new ATOM 0 HA CYS A 20 4.315 1.650 -0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.187 3.621 -2.275 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.197 2.219 -1.917 1.00 0.00 H new ATOM 292 N LYS A 21 4.449 0.939 -3.536 1.00 0.00 N ATOM 293 CA LYS A 21 4.349 -0.155 -4.485 1.00 0.00 C ATOM 294 C LYS A 21 5.399 -1.250 -4.178 1.00 0.00 C ATOM 295 O LYS A 21 5.223 -2.422 -4.556 1.00 0.00 O ATOM 296 CB LYS A 21 4.466 0.387 -5.917 1.00 0.00 C ATOM 297 CG LYS A 21 4.092 -0.596 -7.016 1.00 0.00 C ATOM 298 CD LYS A 21 4.071 0.093 -8.371 1.00 0.00 C ATOM 299 CE LYS A 21 3.728 -0.867 -9.502 1.00 0.00 C ATOM 300 NZ LYS A 21 2.399 -1.516 -9.338 1.00 0.00 N ATOM 0 H LYS A 21 4.751 1.824 -3.943 1.00 0.00 H new ATOM 0 HA LYS A 21 3.372 -0.629 -4.390 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.830 1.268 -6.008 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.492 0.717 -6.081 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.806 -1.419 -7.032 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.113 -1.027 -6.807 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.343 0.904 -8.352 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.045 0.543 -8.562 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.746 -0.325 -10.448 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.497 -1.638 -9.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.180 -2.077 -10.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.417 -2.139 -8.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.670 -0.786 -9.208 1.00 0.00 H new ATOM 314 N SER A 22 6.458 -0.873 -3.474 1.00 0.00 N ATOM 315 CA SER A 22 7.474 -1.807 -3.044 1.00 0.00 C ATOM 316 C SER A 22 7.091 -2.391 -1.676 1.00 0.00 C ATOM 317 O SER A 22 6.975 -3.610 -1.523 1.00 0.00 O ATOM 318 CB SER A 22 8.853 -1.108 -2.954 1.00 0.00 C ATOM 319 OG SER A 22 9.878 -2.008 -2.512 1.00 0.00 O ATOM 0 H SER A 22 6.631 0.091 -3.188 1.00 0.00 H new ATOM 0 HA SER A 22 7.543 -2.612 -3.775 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.120 -0.704 -3.930 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.789 -0.264 -2.267 1.00 0.00 H new ATOM 0 HG SER A 22 9.904 -2.018 -1.532 1.00 0.00 H new ATOM 325 N VAL A 23 6.856 -1.502 -0.708 1.00 0.00 N ATOM 326 CA VAL A 23 6.569 -1.855 0.683 1.00 0.00 C ATOM 327 C VAL A 23 5.358 -2.777 0.795 1.00 0.00 C ATOM 328 O VAL A 23 5.362 -3.725 1.583 1.00 0.00 O ATOM 329 CB VAL A 23 6.396 -0.580 1.579 1.00 0.00 C ATOM 330 CG1 VAL A 23 6.034 -0.942 3.003 1.00 0.00 C ATOM 331 CG2 VAL A 23 7.669 0.245 1.587 1.00 0.00 C ATOM 0 H VAL A 23 6.860 -0.496 -0.874 1.00 0.00 H new ATOM 0 HA VAL A 23 7.433 -2.405 1.056 1.00 0.00 H new ATOM 0 HB VAL A 23 5.582 0.003 1.149 1.00 0.00 H new ATOM 0 HG11 VAL A 23 5.923 -0.032 3.593 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.095 -1.496 3.010 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.823 -1.559 3.433 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.528 1.125 2.214 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.489 -0.355 1.982 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.906 0.558 0.570 1.00 0.00 H new ATOM 341 N CYS A 24 4.355 -2.546 -0.020 1.00 0.00 N ATOM 342 CA CYS A 24 3.193 -3.411 -0.025 1.00 0.00 C ATOM 343 C CYS A 24 3.527 -4.840 -0.447 1.00 0.00 C ATOM 344 O CYS A 24 2.903 -5.767 0.028 1.00 0.00 O ATOM 345 CB CYS A 24 2.045 -2.829 -0.839 1.00 0.00 C ATOM 346 SG CYS A 24 1.275 -1.378 -0.057 1.00 0.00 S ATOM 0 H CYS A 24 4.317 -1.773 -0.684 1.00 0.00 H new ATOM 0 HA CYS A 24 2.851 -3.467 1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.413 -2.549 -1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.287 -3.598 -0.988 1.00 0.00 H new ATOM 351 N LYS A 25 4.563 -5.021 -1.282 1.00 0.00 N ATOM 352 CA LYS A 25 4.976 -6.369 -1.707 1.00 0.00 C ATOM 353 C LYS A 25 5.786 -7.023 -0.600 1.00 0.00 C ATOM 354 O LYS A 25 5.930 -8.246 -0.548 1.00 0.00 O ATOM 355 CB LYS A 25 5.854 -6.350 -2.967 1.00 0.00 C ATOM 356 CG LYS A 25 5.236 -5.751 -4.208 1.00 0.00 C ATOM 357 CD LYS A 25 6.105 -6.070 -5.418 1.00 0.00 C ATOM 358 CE LYS A 25 5.548 -5.482 -6.697 1.00 0.00 C ATOM 359 NZ LYS A 25 5.710 -4.013 -6.766 1.00 0.00 N ATOM 0 H LYS A 25 5.123 -4.263 -1.672 1.00 0.00 H new ATOM 0 HA LYS A 25 4.062 -6.921 -1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.766 -5.798 -2.739 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.149 -7.375 -3.193 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.232 -6.148 -4.354 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.138 -4.672 -4.093 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.111 -5.685 -5.252 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.191 -7.151 -5.525 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.048 -5.939 -7.551 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.490 -5.731 -6.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.224 -3.649 -7.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.299 -3.578 -5.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.721 -3.777 -6.821 1.00 0.00 H new ATOM 373 N GLU A 26 6.342 -6.192 0.246 1.00 0.00 N ATOM 374 CA GLU A 26 7.159 -6.623 1.351 1.00 0.00 C ATOM 375 C GLU A 26 6.268 -7.068 2.506 1.00 0.00 C ATOM 376 O GLU A 26 6.545 -8.071 3.176 1.00 0.00 O ATOM 377 CB GLU A 26 8.102 -5.482 1.747 1.00 0.00 C ATOM 378 CG GLU A 26 9.057 -5.113 0.615 1.00 0.00 C ATOM 379 CD GLU A 26 9.820 -3.828 0.829 1.00 0.00 C ATOM 380 OE1 GLU A 26 9.674 -2.894 0.007 1.00 0.00 O ATOM 381 OE2 GLU A 26 10.593 -3.730 1.795 1.00 0.00 O ATOM 0 H GLU A 26 6.237 -5.179 0.184 1.00 0.00 H new ATOM 0 HA GLU A 26 7.770 -7.480 1.068 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.515 -4.607 2.027 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.677 -5.775 2.626 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.771 -5.926 0.480 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.488 -5.032 -0.311 1.00 0.00 H new ATOM 388 N HIS A 27 5.194 -6.338 2.723 1.00 0.00 N ATOM 389 CA HIS A 27 4.212 -6.706 3.735 1.00 0.00 C ATOM 390 C HIS A 27 3.352 -7.858 3.256 1.00 0.00 C ATOM 391 O HIS A 27 3.155 -8.843 3.973 1.00 0.00 O ATOM 392 CB HIS A 27 3.312 -5.522 4.123 1.00 0.00 C ATOM 393 CG HIS A 27 3.949 -4.506 5.014 1.00 0.00 C ATOM 394 ND1 HIS A 27 4.854 -3.559 4.739 1.00 0.00 N flip ATOM 395 CD2 HIS A 27 3.644 -4.361 6.348 1.00 0.00 C flip ATOM 396 CE1 HIS A 27 5.117 -2.822 5.893 1.00 0.00 C flip ATOM 397 NE2 HIS A 27 4.359 -3.351 6.833 1.00 0.00 N flip ATOM 0 H HIS A 27 4.974 -5.483 2.213 1.00 0.00 H new ATOM 0 HA HIS A 27 4.771 -7.012 4.619 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.979 -5.025 3.212 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.422 -5.910 4.618 1.00 0.00 H new ATOM 0 HD2 HIS A 27 2.943 -4.965 6.906 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.799 -1.991 5.995 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.326 -3.029 7.800 1.00 0.00 H new ATOM 405 N TYR A 28 2.869 -7.751 2.039 1.00 0.00 N ATOM 406 CA TYR A 28 1.987 -8.736 1.485 1.00 0.00 C ATOM 407 C TYR A 28 2.553 -9.230 0.177 1.00 0.00 C ATOM 408 O TYR A 28 2.686 -8.467 -0.774 1.00 0.00 O ATOM 409 CB TYR A 28 0.592 -8.127 1.230 1.00 0.00 C ATOM 410 CG TYR A 28 -0.016 -7.430 2.423 1.00 0.00 C ATOM 411 CD1 TYR A 28 -0.756 -8.127 3.360 1.00 0.00 C ATOM 412 CD2 TYR A 28 0.166 -6.066 2.615 1.00 0.00 C ATOM 413 CE1 TYR A 28 -1.294 -7.489 4.453 1.00 0.00 C ATOM 414 CE2 TYR A 28 -0.367 -5.422 3.702 1.00 0.00 C ATOM 415 CZ TYR A 28 -1.094 -6.138 4.619 1.00 0.00 C ATOM 416 OH TYR A 28 -1.622 -5.505 5.704 1.00 0.00 O ATOM 0 H TYR A 28 3.080 -6.976 1.410 1.00 0.00 H new ATOM 0 HA TYR A 28 1.892 -9.561 2.191 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.665 -7.415 0.408 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.082 -8.920 0.906 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.914 -9.188 3.232 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.739 -5.502 1.894 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.870 -8.046 5.177 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.216 -4.361 3.835 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.514 -4.536 5.602 1.00 0.00 H new ATOM 426 N HIS A 29 2.858 -10.496 0.106 1.00 0.00 N ATOM 427 CA HIS A 29 3.395 -11.074 -1.121 1.00 0.00 C ATOM 428 C HIS A 29 2.323 -11.150 -2.210 1.00 0.00 C ATOM 429 O HIS A 29 2.624 -11.328 -3.384 1.00 0.00 O ATOM 430 CB HIS A 29 4.051 -12.445 -0.870 1.00 0.00 C ATOM 431 CG HIS A 29 5.288 -12.377 -0.006 1.00 0.00 C ATOM 432 ND1 HIS A 29 6.121 -11.331 0.245 1.00 0.00 N flip ATOM 433 CD2 HIS A 29 5.815 -13.449 0.678 1.00 0.00 C flip ATOM 434 CE1 HIS A 29 7.155 -11.755 1.076 1.00 0.00 C flip ATOM 435 NE2 HIS A 29 6.923 -13.043 1.306 1.00 0.00 N flip ATOM 0 H HIS A 29 2.749 -11.157 0.875 1.00 0.00 H new ATOM 0 HA HIS A 29 4.181 -10.409 -1.479 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.324 -13.105 -0.397 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.312 -12.894 -1.828 1.00 0.00 H new ATOM 0 HD1 HIS A 29 6.006 -10.385 -0.118 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.404 -14.447 0.703 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.974 -11.161 1.454 1.00 0.00 H new ATOM 443 N HIS A 30 1.077 -10.985 -1.810 1.00 0.00 N ATOM 444 CA HIS A 30 -0.037 -10.953 -2.753 1.00 0.00 C ATOM 445 C HIS A 30 -0.346 -9.532 -3.219 1.00 0.00 C ATOM 446 O HIS A 30 -1.232 -9.329 -4.054 1.00 0.00 O ATOM 447 CB HIS A 30 -1.300 -11.589 -2.159 1.00 0.00 C ATOM 448 CG HIS A 30 -1.299 -13.092 -2.127 1.00 0.00 C ATOM 449 ND1 HIS A 30 -2.361 -13.857 -2.557 1.00 0.00 N ATOM 450 CD2 HIS A 30 -0.365 -13.967 -1.684 1.00 0.00 C ATOM 451 CE1 HIS A 30 -2.055 -15.146 -2.369 1.00 0.00 C ATOM 452 NE2 HIS A 30 -0.845 -15.270 -1.839 1.00 0.00 N ATOM 0 H HIS A 30 0.804 -10.870 -0.834 1.00 0.00 H new ATOM 0 HA HIS A 30 0.275 -11.539 -3.617 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.431 -11.219 -1.142 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.163 -11.253 -2.734 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -3.232 -13.501 -2.951 1.00 0.00 H new ATOM 0 HD2 HIS A 30 0.598 -13.700 -1.276 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.705 -15.973 -2.615 1.00 0.00 H new ATOM 460 N ALA A 31 0.381 -8.553 -2.703 1.00 0.00 N ATOM 461 CA ALA A 31 0.147 -7.169 -3.073 1.00 0.00 C ATOM 462 C ALA A 31 1.154 -6.725 -4.101 1.00 0.00 C ATOM 463 O ALA A 31 2.320 -7.117 -4.041 1.00 0.00 O ATOM 464 CB ALA A 31 0.216 -6.255 -1.861 1.00 0.00 C ATOM 0 H ALA A 31 1.135 -8.692 -2.030 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.855 -7.104 -3.497 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.037 -5.226 -2.171 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.542 -6.553 -1.137 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.203 -6.330 -1.405 1.00 0.00 H new ATOM 470 N CYS A 32 0.712 -5.938 -5.046 1.00 0.00 N ATOM 471 CA CYS A 32 1.610 -5.407 -6.066 1.00 0.00 C ATOM 472 C CYS A 32 1.317 -3.921 -6.334 1.00 0.00 C ATOM 473 O CYS A 32 2.057 -3.237 -7.066 1.00 0.00 O ATOM 474 CB CYS A 32 1.501 -6.219 -7.375 1.00 0.00 C ATOM 475 SG CYS A 32 -0.078 -6.022 -8.289 1.00 0.00 S ATOM 0 H CYS A 32 -0.260 -5.645 -5.140 1.00 0.00 H new ATOM 0 HA CYS A 32 2.629 -5.496 -5.691 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.321 -5.930 -8.032 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.637 -7.275 -7.141 1.00 0.00 H new ATOM 480 N LYS A 33 0.270 -3.413 -5.713 1.00 0.00 N ATOM 481 CA LYS A 33 -0.165 -2.049 -5.920 1.00 0.00 C ATOM 482 C LYS A 33 -0.370 -1.421 -4.563 1.00 0.00 C ATOM 483 O LYS A 33 -1.000 -2.023 -3.706 1.00 0.00 O ATOM 484 CB LYS A 33 -1.468 -2.068 -6.744 1.00 0.00 C ATOM 485 CG LYS A 33 -2.017 -0.713 -7.179 1.00 0.00 C ATOM 486 CD LYS A 33 -3.207 -0.910 -8.117 1.00 0.00 C ATOM 487 CE LYS A 33 -3.698 0.390 -8.758 1.00 0.00 C ATOM 488 NZ LYS A 33 -4.297 1.337 -7.797 1.00 0.00 N ATOM 0 H LYS A 33 -0.302 -3.936 -5.050 1.00 0.00 H new ATOM 0 HA LYS A 33 0.572 -1.465 -6.470 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.299 -2.670 -7.637 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.235 -2.575 -6.158 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.323 -0.138 -6.305 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.238 -0.140 -7.681 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.928 -1.611 -8.903 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.027 -1.364 -7.561 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.861 0.876 -9.260 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.434 0.151 -9.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.815 2.076 -8.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.954 0.828 -7.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.545 1.775 -7.227 1.00 0.00 H new ATOM 502 N GLY A 34 0.191 -0.266 -4.352 1.00 0.00 N ATOM 503 CA GLY A 34 0.081 0.371 -3.067 1.00 0.00 C ATOM 504 C GLY A 34 0.090 1.856 -3.205 1.00 0.00 C ATOM 505 O GLY A 34 0.881 2.399 -3.990 1.00 0.00 O ATOM 0 H GLY A 34 0.727 0.254 -5.047 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.839 0.053 -2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.907 0.056 -2.429 1.00 0.00 H new ATOM 509 N GLU A 35 -0.772 2.517 -2.478 1.00 0.00 N ATOM 510 CA GLU A 35 -0.877 3.963 -2.549 1.00 0.00 C ATOM 511 C GLU A 35 -1.342 4.559 -1.227 1.00 0.00 C ATOM 512 O GLU A 35 -2.141 3.960 -0.507 1.00 0.00 O ATOM 513 CB GLU A 35 -1.766 4.369 -3.723 1.00 0.00 C ATOM 514 CG GLU A 35 -3.097 3.652 -3.759 1.00 0.00 C ATOM 515 CD GLU A 35 -3.814 3.875 -5.048 1.00 0.00 C ATOM 516 OE1 GLU A 35 -4.632 4.812 -5.135 1.00 0.00 O ATOM 517 OE2 GLU A 35 -3.558 3.127 -6.010 1.00 0.00 O ATOM 0 H GLU A 35 -1.419 2.079 -1.823 1.00 0.00 H new ATOM 0 HA GLU A 35 0.115 4.376 -2.730 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.944 5.443 -3.677 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.234 4.174 -4.654 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.938 2.584 -3.612 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -3.718 3.998 -2.933 1.00 0.00 H new ATOM 524 N CYS A 36 -0.837 5.727 -0.918 1.00 0.00 N ATOM 525 CA CYS A 36 -1.083 6.370 0.358 1.00 0.00 C ATOM 526 C CYS A 36 -2.436 7.041 0.435 1.00 0.00 C ATOM 527 O CYS A 36 -3.011 7.462 -0.578 1.00 0.00 O ATOM 528 CB CYS A 36 -0.042 7.430 0.618 1.00 0.00 C ATOM 529 SG CYS A 36 1.662 6.897 0.427 1.00 0.00 S ATOM 0 H CYS A 36 -0.239 6.265 -1.545 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.044 5.574 1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.222 8.266 -0.058 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.176 7.806 1.632 1.00 0.00 H new ATOM 534 N GLU A 37 -2.926 7.110 1.644 1.00 0.00 N ATOM 535 CA GLU A 37 -4.095 7.828 2.020 1.00 0.00 C ATOM 536 C GLU A 37 -3.783 8.646 3.260 1.00 0.00 C ATOM 537 O GLU A 37 -3.546 8.092 4.348 1.00 0.00 O ATOM 538 CB GLU A 37 -5.260 6.872 2.262 1.00 0.00 C ATOM 539 CG GLU A 37 -5.866 6.324 0.986 1.00 0.00 C ATOM 540 CD GLU A 37 -6.627 7.382 0.217 1.00 0.00 C ATOM 541 OE1 GLU A 37 -6.034 8.390 -0.215 1.00 0.00 O ATOM 542 OE2 GLU A 37 -7.854 7.213 0.012 1.00 0.00 O ATOM 0 H GLU A 37 -2.487 6.635 2.433 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.394 8.499 1.215 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.916 6.041 2.878 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.033 7.390 2.829 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.076 5.917 0.356 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.537 5.500 1.229 1.00 0.00 H new ATOM 549 N TYR A 38 -3.677 9.941 3.079 1.00 0.00 N ATOM 550 CA TYR A 38 -3.420 10.848 4.176 1.00 0.00 C ATOM 551 C TYR A 38 -4.700 11.213 4.870 1.00 0.00 C ATOM 552 O TYR A 38 -5.506 11.999 4.354 1.00 0.00 O ATOM 553 CB TYR A 38 -2.680 12.118 3.734 1.00 0.00 C ATOM 554 CG TYR A 38 -1.196 11.957 3.524 1.00 0.00 C ATOM 555 CD1 TYR A 38 -0.330 12.039 4.603 1.00 0.00 C ATOM 556 CD2 TYR A 38 -0.654 11.753 2.262 1.00 0.00 C ATOM 557 CE1 TYR A 38 1.025 11.921 4.442 1.00 0.00 C ATOM 558 CE2 TYR A 38 0.711 11.629 2.092 1.00 0.00 C ATOM 559 CZ TYR A 38 1.543 11.715 3.190 1.00 0.00 C ATOM 560 OH TYR A 38 2.893 11.613 3.036 1.00 0.00 O ATOM 0 H TYR A 38 -3.766 10.396 2.171 1.00 0.00 H new ATOM 0 HA TYR A 38 -2.767 10.320 4.871 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.126 12.474 2.805 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.843 12.893 4.483 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.732 12.199 5.592 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.307 11.691 1.404 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.682 11.990 5.297 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.124 11.466 1.108 1.00 0.00 H new ATOM 0 HH TYR A 38 3.300 11.343 3.886 1.00 0.00 H new ATOM 570 N HIS A 39 -4.901 10.618 6.001 1.00 0.00 N ATOM 571 CA HIS A 39 -6.048 10.868 6.819 1.00 0.00 C ATOM 572 C HIS A 39 -5.690 10.688 8.283 1.00 0.00 C ATOM 573 O HIS A 39 -5.322 9.602 8.717 1.00 0.00 O ATOM 574 CB HIS A 39 -7.285 10.013 6.385 1.00 0.00 C ATOM 575 CG HIS A 39 -7.057 8.527 6.176 1.00 0.00 C ATOM 576 ND1 HIS A 39 -7.311 7.874 4.988 1.00 0.00 N ATOM 577 CD2 HIS A 39 -6.649 7.571 7.034 1.00 0.00 C ATOM 578 CE1 HIS A 39 -7.058 6.578 5.161 1.00 0.00 C ATOM 579 NE2 HIS A 39 -6.653 6.339 6.392 1.00 0.00 N ATOM 0 H HIS A 39 -4.259 9.929 6.392 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.353 11.905 6.676 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -8.062 10.134 7.140 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -7.676 10.430 5.457 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -7.637 8.309 4.125 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -6.363 7.737 8.062 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.170 5.824 4.396 1.00 0.00 H new ATOM 587 N GLY A 40 -5.718 11.763 9.011 1.00 0.00 N ATOM 588 CA GLY A 40 -5.390 11.719 10.411 1.00 0.00 C ATOM 589 C GLY A 40 -3.944 12.071 10.606 1.00 0.00 C ATOM 590 O GLY A 40 -3.363 12.750 9.757 1.00 0.00 O ATOM 0 H GLY A 40 -5.966 12.688 8.660 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.021 12.415 10.964 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.588 10.724 10.809 1.00 0.00 H new ATOM 594 N ARG A 41 -3.342 11.616 11.688 1.00 0.00 N ATOM 595 CA ARG A 41 -1.939 11.907 11.919 1.00 0.00 C ATOM 596 C ARG A 41 -1.097 10.965 11.079 1.00 0.00 C ATOM 597 O ARG A 41 -0.076 11.353 10.509 1.00 0.00 O ATOM 598 CB ARG A 41 -1.550 11.718 13.393 1.00 0.00 C ATOM 599 CG ARG A 41 -0.116 12.149 13.683 1.00 0.00 C ATOM 600 CD ARG A 41 0.429 11.567 14.976 1.00 0.00 C ATOM 601 NE ARG A 41 -0.314 11.957 16.180 1.00 0.00 N ATOM 602 CZ ARG A 41 -0.032 11.489 17.409 1.00 0.00 C ATOM 603 NH1 ARG A 41 0.980 10.631 17.579 1.00 0.00 N ATOM 604 NH2 ARG A 41 -0.743 11.881 18.466 1.00 0.00 N ATOM 0 H ARG A 41 -3.792 11.053 12.410 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.764 12.948 11.647 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.232 12.292 14.021 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.672 10.670 13.665 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.524 11.843 12.855 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.073 13.237 13.734 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.427 10.480 14.899 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.468 11.877 15.089 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.085 12.618 16.080 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.536 10.333 16.778 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.196 10.275 18.510 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -1.510 12.543 18.348 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -0.520 11.519 19.393 1.00 0.00 H new ATOM 618 N GLU A 42 -1.557 9.738 10.979 1.00 0.00 N ATOM 619 CA GLU A 42 -0.817 8.703 10.308 1.00 0.00 C ATOM 620 C GLU A 42 -1.227 8.621 8.854 1.00 0.00 C ATOM 621 O GLU A 42 -2.347 9.009 8.489 1.00 0.00 O ATOM 622 CB GLU A 42 -1.075 7.348 10.972 1.00 0.00 C ATOM 623 CG GLU A 42 -0.837 7.311 12.474 1.00 0.00 C ATOM 624 CD GLU A 42 0.530 7.808 12.883 1.00 0.00 C ATOM 625 OE1 GLU A 42 1.543 7.344 12.328 1.00 0.00 O ATOM 626 OE2 GLU A 42 0.609 8.628 13.815 1.00 0.00 O ATOM 0 H GLU A 42 -2.453 9.434 11.361 1.00 0.00 H new ATOM 0 HA GLU A 42 0.243 8.947 10.376 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.106 7.055 10.776 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.436 6.602 10.500 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.597 7.916 12.969 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.963 6.288 12.828 1.00 0.00 H new ATOM 633 N VAL A 43 -0.342 8.142 8.032 1.00 0.00 N ATOM 634 CA VAL A 43 -0.654 7.926 6.649 1.00 0.00 C ATOM 635 C VAL A 43 -0.898 6.438 6.433 1.00 0.00 C ATOM 636 O VAL A 43 -0.132 5.584 6.902 1.00 0.00 O ATOM 637 CB VAL A 43 0.447 8.474 5.680 1.00 0.00 C ATOM 638 CG1 VAL A 43 1.801 7.844 5.935 1.00 0.00 C ATOM 639 CG2 VAL A 43 0.039 8.286 4.223 1.00 0.00 C ATOM 0 H VAL A 43 0.610 7.891 8.297 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.555 8.490 6.408 1.00 0.00 H new ATOM 0 HB VAL A 43 0.539 9.541 5.882 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.531 8.256 5.238 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.115 8.057 6.957 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.733 6.765 5.793 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.822 8.676 3.573 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.107 7.225 4.020 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.890 8.823 4.033 1.00 0.00 H new ATOM 649 N HIS A 44 -1.975 6.115 5.797 1.00 0.00 N ATOM 650 CA HIS A 44 -2.308 4.735 5.567 1.00 0.00 C ATOM 651 C HIS A 44 -2.085 4.403 4.132 1.00 0.00 C ATOM 652 O HIS A 44 -2.700 4.976 3.262 1.00 0.00 O ATOM 653 CB HIS A 44 -3.754 4.431 5.967 1.00 0.00 C ATOM 654 CG HIS A 44 -4.032 4.505 7.452 1.00 0.00 C ATOM 655 ND1 HIS A 44 -4.634 3.499 8.159 1.00 0.00 N ATOM 656 CD2 HIS A 44 -3.779 5.489 8.356 1.00 0.00 C ATOM 657 CE1 HIS A 44 -4.727 3.864 9.429 1.00 0.00 C ATOM 658 NE2 HIS A 44 -4.219 5.074 9.612 1.00 0.00 N ATOM 0 H HIS A 44 -2.647 6.786 5.423 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.661 4.117 6.190 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.413 5.131 5.453 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -4.012 3.433 5.613 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.958 2.613 7.771 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -3.313 6.438 8.136 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -5.159 3.257 10.211 1.00 0.00 H new ATOM 666 N CYS A 45 -1.183 3.534 3.883 1.00 0.00 N ATOM 667 CA CYS A 45 -0.927 3.111 2.541 1.00 0.00 C ATOM 668 C CYS A 45 -1.742 1.875 2.273 1.00 0.00 C ATOM 669 O CYS A 45 -1.647 0.888 3.008 1.00 0.00 O ATOM 670 CB CYS A 45 0.567 2.870 2.297 1.00 0.00 C ATOM 671 SG CYS A 45 0.972 2.357 0.601 1.00 0.00 S ATOM 0 H CYS A 45 -0.598 3.091 4.591 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.220 3.899 1.847 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.114 3.784 2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.918 2.105 2.990 1.00 0.00 H new ATOM 676 N HIS A 46 -2.590 1.963 1.285 1.00 0.00 N ATOM 677 CA HIS A 46 -3.463 0.891 0.921 1.00 0.00 C ATOM 678 C HIS A 46 -2.758 -0.042 -0.002 1.00 0.00 C ATOM 679 O HIS A 46 -2.312 0.354 -1.095 1.00 0.00 O ATOM 680 CB HIS A 46 -4.756 1.416 0.277 1.00 0.00 C ATOM 681 CG HIS A 46 -5.676 2.131 1.226 1.00 0.00 C ATOM 682 ND1 HIS A 46 -7.001 2.386 0.962 1.00 0.00 N ATOM 683 CD2 HIS A 46 -5.435 2.642 2.457 1.00 0.00 C ATOM 684 CE1 HIS A 46 -7.519 3.034 2.012 1.00 0.00 C ATOM 685 NE2 HIS A 46 -6.602 3.215 2.955 1.00 0.00 N ATOM 0 H HIS A 46 -2.692 2.795 0.704 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.743 0.353 1.827 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.494 2.094 -0.535 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.292 0.578 -0.168 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.486 2.610 2.972 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -8.545 3.365 2.083 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.726 3.677 3.856 1.00 0.00 H new ATOM 693 N CYS A 47 -2.615 -1.244 0.451 1.00 0.00 N ATOM 694 CA CYS A 47 -1.985 -2.283 -0.307 1.00 0.00 C ATOM 695 C CYS A 47 -3.037 -3.127 -0.987 1.00 0.00 C ATOM 696 O CYS A 47 -3.869 -3.767 -0.327 1.00 0.00 O ATOM 697 CB CYS A 47 -1.115 -3.139 0.602 1.00 0.00 C ATOM 698 SG CYS A 47 0.189 -2.192 1.461 1.00 0.00 S ATOM 0 H CYS A 47 -2.937 -1.540 1.373 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.348 -1.836 -1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.747 -3.627 1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.651 -3.928 0.010 1.00 0.00 H new ATOM 703 N TYR A 48 -3.021 -3.111 -2.290 1.00 0.00 N ATOM 704 CA TYR A 48 -3.968 -3.838 -3.082 1.00 0.00 C ATOM 705 C TYR A 48 -3.301 -5.053 -3.678 1.00 0.00 C ATOM 706 O TYR A 48 -2.111 -5.009 -4.062 1.00 0.00 O ATOM 707 CB TYR A 48 -4.526 -2.966 -4.213 1.00 0.00 C ATOM 708 CG TYR A 48 -5.219 -1.706 -3.758 1.00 0.00 C ATOM 709 CD1 TYR A 48 -4.571 -0.479 -3.796 1.00 0.00 C ATOM 710 CD2 TYR A 48 -6.523 -1.742 -3.295 1.00 0.00 C ATOM 711 CE1 TYR A 48 -5.211 0.672 -3.383 1.00 0.00 C ATOM 712 CE2 TYR A 48 -7.166 -0.599 -2.882 1.00 0.00 C ATOM 713 CZ TYR A 48 -6.509 0.603 -2.927 1.00 0.00 C ATOM 714 OH TYR A 48 -7.153 1.740 -2.513 1.00 0.00 O ATOM 0 H TYR A 48 -2.340 -2.585 -2.838 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.792 -4.140 -2.436 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.708 -2.693 -4.880 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.229 -3.560 -4.797 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -3.553 -0.424 -4.153 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.046 -2.686 -3.257 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -4.697 1.621 -3.417 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -8.184 -0.648 -2.524 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.062 1.514 -2.223 1.00 0.00 H new ATOM 724 N GLY A 49 -4.046 -6.112 -3.760 1.00 0.00 N ATOM 725 CA GLY A 49 -3.576 -7.331 -4.335 1.00 0.00 C ATOM 726 C GLY A 49 -4.730 -8.208 -4.694 1.00 0.00 C ATOM 727 O GLY A 49 -5.801 -7.699 -5.091 1.00 0.00 O ATOM 0 H GLY A 49 -5.009 -6.153 -3.425 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.981 -7.118 -5.223 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.923 -7.846 -3.631 1.00 0.00 H new ATOM 731 N ASP A 50 -4.531 -9.487 -4.587 1.00 0.00 N ATOM 732 CA ASP A 50 -5.570 -10.452 -4.794 1.00 0.00 C ATOM 733 C ASP A 50 -5.405 -11.533 -3.759 1.00 0.00 C ATOM 734 O ASP A 50 -4.285 -11.982 -3.495 1.00 0.00 O ATOM 735 CB ASP A 50 -5.553 -11.046 -6.220 1.00 0.00 C ATOM 736 CG ASP A 50 -4.368 -11.949 -6.537 1.00 0.00 C ATOM 737 OD1 ASP A 50 -4.496 -13.186 -6.424 1.00 0.00 O ATOM 738 OD2 ASP A 50 -3.314 -11.449 -6.975 1.00 0.00 O ATOM 0 H ASP A 50 -3.628 -9.897 -4.350 1.00 0.00 H new ATOM 0 HA ASP A 50 -6.538 -9.961 -4.690 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.471 -11.614 -6.370 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.565 -10.225 -6.937 1.00 0.00 H new ATOM 743 N TYR A 51 -6.477 -11.906 -3.138 1.00 0.00 N ATOM 744 CA TYR A 51 -6.445 -12.896 -2.101 1.00 0.00 C ATOM 745 C TYR A 51 -7.596 -13.843 -2.311 1.00 0.00 C ATOM 746 O TYR A 51 -8.759 -13.439 -2.265 1.00 0.00 O ATOM 747 CB TYR A 51 -6.547 -12.201 -0.739 1.00 0.00 C ATOM 748 CG TYR A 51 -6.447 -13.104 0.468 1.00 0.00 C ATOM 749 CD1 TYR A 51 -5.221 -13.468 0.977 1.00 0.00 C ATOM 750 CD2 TYR A 51 -7.582 -13.560 1.112 1.00 0.00 C ATOM 751 CE1 TYR A 51 -5.124 -14.262 2.094 1.00 0.00 C ATOM 752 CE2 TYR A 51 -7.497 -14.356 2.223 1.00 0.00 C ATOM 753 CZ TYR A 51 -6.266 -14.704 2.714 1.00 0.00 C ATOM 754 OH TYR A 51 -6.176 -15.491 3.833 1.00 0.00 O ATOM 0 H TYR A 51 -7.406 -11.533 -3.334 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.512 -13.459 -2.130 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -5.759 -11.451 -0.675 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -7.497 -11.669 -0.694 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -4.320 -13.124 0.490 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -8.554 -13.283 0.732 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.154 -14.537 2.482 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.395 -14.707 2.709 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.076 -15.716 4.148 1.00 0.00 H new ATOM 764 N HIS A 52 -7.295 -15.063 -2.590 1.00 0.00 N ATOM 765 CA HIS A 52 -8.318 -16.045 -2.827 1.00 0.00 C ATOM 766 C HIS A 52 -8.139 -17.173 -1.849 1.00 0.00 C ATOM 767 O HIS A 52 -7.308 -18.071 -2.110 1.00 0.00 O ATOM 768 CB HIS A 52 -8.246 -16.562 -4.269 1.00 0.00 C ATOM 769 CG HIS A 52 -8.351 -15.485 -5.314 1.00 0.00 C ATOM 770 ND1 HIS A 52 -7.270 -14.975 -5.994 1.00 0.00 N ATOM 771 CD2 HIS A 52 -9.432 -14.839 -5.800 1.00 0.00 C ATOM 772 CE1 HIS A 52 -7.704 -14.061 -6.856 1.00 0.00 C ATOM 773 NE2 HIS A 52 -9.021 -13.934 -6.785 1.00 0.00 N ATOM 774 OXT HIS A 52 -8.774 -17.147 -0.775 1.00 0.00 O ATOM 0 H HIS A 52 -6.341 -15.416 -2.662 1.00 0.00 H new ATOM 0 HA HIS A 52 -9.300 -15.593 -2.687 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.305 -17.095 -4.406 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.047 -17.284 -4.425 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -10.451 -14.996 -5.480 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -7.069 -13.498 -7.524 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -9.611 -13.308 -7.333 1.00 0.00 H new TER 782 HIS A 52