USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 14 TYR OH : rot 130:sc= 0.281 USER MOD Set 1.2: A 30 LYS NZ :NH3+ -178:sc= 0.0512 (180deg=-0.313) USER MOD Single : A 1 VAL N :NH3+ -112:sc= -0.0829 (180deg=-0.261) USER MOD Single : A 5 TYR OH : rot 166:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0.857 K(o=0.86,f=0) USER MOD Single : A 11 ASN : amide:sc= 0.123 K(o=0.12,f=-5.9!) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 170:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.123 USER MOD Single : A 25 THR OG1 : rot 67:sc= 1.38 USER MOD Single : A 28 LYS NZ :NH3+ -175:sc= -0.0016 (180deg=-0.0683) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0727 USER MOD Single : A 34 SER OG : rot 7:sc= 1.16 USER MOD Single : A 36 HIS :FLIP no HE2:sc= -0.077 F(o=-0.71,f=-0.077) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HE2:sc= -1.2 X(o=-1.2,f=-1.1) USER MOD Single : A 50 ASN : amide:sc= 1.07 K(o=1.1,f=-4.2!) USER MOD Single : A 55 ASN : amide:sc= 0.104 K(o=0.1,f=-2.5) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HD1:sc= -0.0865 X(o=-0.086,f=-0.059) USER MOD Single : A 67 SER OG : rot 9:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.772 12.090 5.197 1.00 0.00 N ATOM 2 CA VAL A 1 6.487 10.714 4.707 1.00 0.00 C ATOM 3 C VAL A 1 5.433 10.046 5.556 1.00 0.00 C ATOM 4 O VAL A 1 5.055 10.550 6.615 1.00 0.00 O ATOM 5 CB VAL A 1 7.758 9.851 4.663 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.737 10.397 3.599 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.429 9.728 6.050 1.00 0.00 C ATOM 0 H1 VAL A 1 6.438 12.784 4.498 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.281 12.245 6.101 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.796 12.204 5.336 1.00 0.00 H new ATOM 0 HA VAL A 1 6.109 10.808 3.689 1.00 0.00 H new ATOM 0 HB VAL A 1 7.467 8.841 4.376 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.633 9.777 3.577 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.258 10.377 2.620 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.011 11.422 3.848 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.323 9.109 5.968 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.706 10.719 6.410 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.733 9.269 6.752 1.00 0.00 H new ATOM 19 N ARG A 2 4.944 8.867 5.100 1.00 0.00 N ATOM 20 CA ARG A 2 4.094 8.001 5.877 1.00 0.00 C ATOM 21 C ARG A 2 4.778 6.665 5.897 1.00 0.00 C ATOM 22 O ARG A 2 5.684 6.405 5.099 1.00 0.00 O ATOM 23 CB ARG A 2 2.651 7.821 5.315 1.00 0.00 C ATOM 24 CG ARG A 2 2.552 7.336 3.850 1.00 0.00 C ATOM 25 CD ARG A 2 2.315 8.437 2.797 1.00 0.00 C ATOM 26 NE ARG A 2 0.842 8.685 2.623 1.00 0.00 N ATOM 27 CZ ARG A 2 0.141 9.684 3.243 1.00 0.00 C ATOM 28 NH1 ARG A 2 0.755 10.594 4.053 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.207 9.769 3.049 1.00 0.00 N ATOM 0 H ARG A 2 5.145 8.507 4.167 1.00 0.00 H new ATOM 0 HA ARG A 2 3.961 8.450 6.861 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.121 7.110 5.949 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.128 8.774 5.398 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.472 6.809 3.598 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.741 6.611 3.780 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.812 9.357 3.105 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.756 8.140 1.845 1.00 0.00 H new ATOM 0 HE ARG A 2 0.328 8.064 1.998 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.762 10.540 4.209 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.208 11.328 4.502 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.679 9.093 2.448 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.742 10.508 3.505 1.00 0.00 H new ATOM 43 N ASP A 3 4.319 5.769 6.800 1.00 0.00 N ATOM 44 CA ASP A 3 4.633 4.367 6.786 1.00 0.00 C ATOM 45 C ASP A 3 3.218 3.911 6.910 1.00 0.00 C ATOM 46 O ASP A 3 2.482 4.494 7.709 1.00 0.00 O ATOM 47 CB ASP A 3 5.425 3.829 8.011 1.00 0.00 C ATOM 48 CG ASP A 3 6.673 4.672 8.275 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.538 4.763 7.365 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.780 5.240 9.394 1.00 0.00 O ATOM 0 H ASP A 3 3.705 6.033 7.570 1.00 0.00 H new ATOM 0 HA ASP A 3 5.259 4.059 5.948 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.785 3.836 8.893 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.713 2.793 7.835 1.00 0.00 H new ATOM 55 N GLY A 4 2.751 2.958 6.084 1.00 0.00 N ATOM 56 CA GLY A 4 1.401 2.505 6.238 1.00 0.00 C ATOM 57 C GLY A 4 1.368 1.213 5.525 1.00 0.00 C ATOM 58 O GLY A 4 2.390 0.782 4.990 1.00 0.00 O ATOM 0 H GLY A 4 3.283 2.514 5.336 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.138 2.386 7.289 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.692 3.214 5.810 1.00 0.00 H new ATOM 62 N TYR A 5 0.155 0.626 5.396 1.00 0.00 N ATOM 63 CA TYR A 5 -0.101 -0.347 4.363 1.00 0.00 C ATOM 64 C TYR A 5 -0.336 0.525 3.157 1.00 0.00 C ATOM 65 O TYR A 5 -1.055 1.511 3.269 1.00 0.00 O ATOM 66 CB TYR A 5 -1.367 -1.212 4.588 1.00 0.00 C ATOM 67 CG TYR A 5 -1.128 -2.363 5.530 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.535 -3.553 5.070 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.578 -2.304 6.861 1.00 0.00 C ATOM 70 CE1 TYR A 5 -0.402 -4.661 5.918 1.00 0.00 C ATOM 71 CE2 TYR A 5 -1.470 -3.419 7.704 1.00 0.00 C ATOM 72 CZ TYR A 5 -0.886 -4.606 7.234 1.00 0.00 C ATOM 73 OH TYR A 5 -0.800 -5.747 8.068 1.00 0.00 O ATOM 0 H TYR A 5 -0.643 0.822 6.001 1.00 0.00 H new ATOM 0 HA TYR A 5 0.718 -1.063 4.300 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.165 -0.584 4.984 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.712 -1.599 3.629 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.178 -3.613 4.052 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.012 -1.390 7.238 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.075 -5.560 5.557 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.837 -3.365 8.718 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.965 -5.486 8.998 1.00 0.00 H new ATOM 83 N ILE A 6 0.309 0.227 2.009 1.00 0.00 N ATOM 84 CA ILE A 6 0.216 0.994 0.788 1.00 0.00 C ATOM 85 C ILE A 6 -0.926 0.386 0.016 1.00 0.00 C ATOM 86 O ILE A 6 -1.168 -0.832 0.078 1.00 0.00 O ATOM 87 CB ILE A 6 1.517 1.087 -0.032 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.416 2.067 -1.234 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.983 -0.310 -0.468 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.585 2.029 -2.217 1.00 0.00 C ATOM 0 H ILE A 6 0.923 -0.583 1.923 1.00 0.00 H new ATOM 0 HA ILE A 6 0.035 2.042 1.027 1.00 0.00 H new ATOM 0 HB ILE A 6 2.276 1.512 0.625 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.498 1.850 -1.780 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.324 3.081 -0.846 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.903 -0.223 -1.046 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.165 -0.924 0.414 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.212 -0.776 -1.082 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.413 2.751 -3.015 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.508 2.280 -1.694 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.669 1.029 -2.643 1.00 0.00 H new ATOM 102 N ALA A 7 -1.650 1.264 -0.714 1.00 0.00 N ATOM 103 CA ALA A 7 -2.774 0.952 -1.531 1.00 0.00 C ATOM 104 C ALA A 7 -2.486 1.504 -2.888 1.00 0.00 C ATOM 105 O ALA A 7 -1.439 2.104 -3.126 1.00 0.00 O ATOM 106 CB ALA A 7 -4.035 1.710 -1.072 1.00 0.00 C ATOM 0 H ALA A 7 -1.427 2.259 -0.728 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.937 -0.125 -1.494 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.873 1.448 -1.718 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.270 1.436 -0.044 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.855 2.784 -1.129 1.00 0.00 H new ATOM 112 N GLN A 8 -3.484 1.372 -3.782 1.00 0.00 N ATOM 113 CA GLN A 8 -3.641 2.195 -4.949 1.00 0.00 C ATOM 114 C GLN A 8 -4.348 3.443 -4.444 1.00 0.00 C ATOM 115 O GLN A 8 -5.150 3.291 -3.518 1.00 0.00 O ATOM 116 CB GLN A 8 -4.519 1.491 -6.007 1.00 0.00 C ATOM 117 CG GLN A 8 -3.859 0.196 -6.521 1.00 0.00 C ATOM 118 CD GLN A 8 -4.898 -0.696 -7.198 1.00 0.00 C ATOM 119 OE1 GLN A 8 -5.005 -0.723 -8.427 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.676 -1.447 -6.365 1.00 0.00 N ATOM 0 H GLN A 8 -4.212 0.664 -3.690 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.684 2.410 -5.425 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.493 1.258 -5.576 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.695 2.167 -6.843 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.064 0.440 -7.226 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.396 -0.338 -5.691 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.547 -1.387 -5.355 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.387 -2.068 -6.753 1.00 0.00 H new ATOM 129 N PRO A 9 -4.111 4.665 -4.943 1.00 0.00 N ATOM 130 CA PRO A 9 -4.237 5.859 -4.115 1.00 0.00 C ATOM 131 C PRO A 9 -5.624 6.207 -3.656 1.00 0.00 C ATOM 132 O PRO A 9 -5.748 6.944 -2.680 1.00 0.00 O ATOM 133 CB PRO A 9 -3.727 6.999 -5.007 1.00 0.00 C ATOM 134 CG PRO A 9 -2.655 6.335 -5.868 1.00 0.00 C ATOM 135 CD PRO A 9 -3.205 4.918 -6.076 1.00 0.00 C ATOM 0 HA PRO A 9 -3.684 5.688 -3.191 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.527 7.418 -5.617 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.315 7.817 -4.415 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.518 6.857 -6.815 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.687 6.322 -5.368 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.736 4.841 -7.025 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.398 4.186 -6.101 1.00 0.00 H new ATOM 143 N GLU A 10 -6.679 5.728 -4.352 1.00 0.00 N ATOM 144 CA GLU A 10 -8.038 6.171 -4.192 1.00 0.00 C ATOM 145 C GLU A 10 -8.708 5.441 -3.058 1.00 0.00 C ATOM 146 O GLU A 10 -9.892 5.112 -3.143 1.00 0.00 O ATOM 147 CB GLU A 10 -8.857 5.899 -5.478 1.00 0.00 C ATOM 148 CG GLU A 10 -8.249 6.446 -6.783 1.00 0.00 C ATOM 149 CD GLU A 10 -8.147 7.969 -6.737 1.00 0.00 C ATOM 150 OE1 GLU A 10 -7.120 8.487 -6.222 1.00 0.00 O ATOM 151 OE2 GLU A 10 -9.096 8.639 -7.227 1.00 0.00 O ATOM 0 H GLU A 10 -6.580 4.999 -5.058 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.006 7.240 -3.984 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.988 4.822 -5.583 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.850 6.330 -5.353 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.260 6.015 -6.937 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.864 6.144 -7.631 1.00 0.00 H new ATOM 158 N ASN A 11 -7.944 5.202 -1.966 1.00 0.00 N ATOM 159 CA ASN A 11 -8.319 4.500 -0.757 1.00 0.00 C ATOM 160 C ASN A 11 -8.632 3.061 -1.069 1.00 0.00 C ATOM 161 O ASN A 11 -9.659 2.522 -0.665 1.00 0.00 O ATOM 162 CB ASN A 11 -9.482 5.168 0.024 1.00 0.00 C ATOM 163 CG ASN A 11 -9.689 4.512 1.396 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.838 3.761 1.897 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.857 4.815 2.016 1.00 0.00 N ATOM 0 H ASN A 11 -6.978 5.528 -1.924 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.457 4.550 -0.091 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.271 6.229 0.155 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.401 5.095 -0.557 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.065 4.420 2.933 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.527 5.438 1.565 1.00 0.00 H new ATOM 172 N CYS A 12 -7.740 2.399 -1.821 1.00 0.00 N ATOM 173 CA CYS A 12 -7.972 1.030 -2.218 1.00 0.00 C ATOM 174 C CYS A 12 -7.081 0.197 -1.341 1.00 0.00 C ATOM 175 O CYS A 12 -6.849 0.538 -0.185 1.00 0.00 O ATOM 176 CB CYS A 12 -7.796 0.859 -3.756 1.00 0.00 C ATOM 177 SG CYS A 12 -9.352 0.482 -4.629 1.00 0.00 S ATOM 0 H CYS A 12 -6.863 2.798 -2.157 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.998 0.694 -2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.369 1.773 -4.169 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.080 0.059 -3.945 1.00 0.00 H new ATOM 182 N VAL A 13 -6.562 -0.924 -1.859 1.00 0.00 N ATOM 183 CA VAL A 13 -5.466 -1.658 -1.301 1.00 0.00 C ATOM 184 C VAL A 13 -4.683 -1.841 -2.567 1.00 0.00 C ATOM 185 O VAL A 13 -4.988 -1.180 -3.564 1.00 0.00 O ATOM 186 CB VAL A 13 -5.833 -2.981 -0.639 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.427 -2.686 0.751 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.814 -3.789 -1.510 1.00 0.00 C ATOM 0 H VAL A 13 -6.924 -1.345 -2.715 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.963 -1.162 -0.471 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.938 -3.594 -0.528 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.695 -3.623 1.238 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.690 -2.160 1.357 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.317 -2.066 0.642 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.056 -4.727 -1.011 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.726 -3.212 -1.661 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.354 -4.000 -2.475 1.00 0.00 H new ATOM 198 N TYR A 14 -3.685 -2.734 -2.581 1.00 0.00 N ATOM 199 CA TYR A 14 -2.976 -3.152 -3.754 1.00 0.00 C ATOM 200 C TYR A 14 -3.326 -4.596 -3.632 1.00 0.00 C ATOM 201 O TYR A 14 -3.626 -5.018 -2.520 1.00 0.00 O ATOM 202 CB TYR A 14 -1.433 -2.987 -3.635 1.00 0.00 C ATOM 203 CG TYR A 14 -0.920 -2.025 -4.670 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.034 -2.333 -6.037 1.00 0.00 C ATOM 205 CD2 TYR A 14 -0.331 -0.805 -4.297 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.617 -1.420 -7.012 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.093 0.109 -5.269 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.068 -0.190 -6.628 1.00 0.00 C ATOM 209 OH TYR A 14 0.286 0.765 -7.604 1.00 0.00 O ATOM 0 H TYR A 14 -3.351 -3.191 -1.732 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.222 -2.616 -4.671 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.177 -2.628 -2.638 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.948 -3.955 -3.759 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.448 -3.284 -6.338 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.204 -0.570 -3.250 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.718 -1.663 -8.059 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.544 1.044 -4.971 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.100 1.634 -7.366 1.00 0.00 H new ATOM 219 N HIS A 15 -3.331 -5.386 -4.726 1.00 0.00 N ATOM 220 CA HIS A 15 -3.563 -6.800 -4.612 1.00 0.00 C ATOM 221 C HIS A 15 -2.190 -7.349 -4.460 1.00 0.00 C ATOM 222 O HIS A 15 -1.460 -7.471 -5.438 1.00 0.00 O ATOM 223 CB HIS A 15 -4.273 -7.437 -5.829 1.00 0.00 C ATOM 224 CG HIS A 15 -5.761 -7.186 -5.817 1.00 0.00 C ATOM 225 ND1 HIS A 15 -6.319 -5.945 -5.981 1.00 0.00 N ATOM 226 CD2 HIS A 15 -6.777 -8.049 -5.573 1.00 0.00 C ATOM 227 CE1 HIS A 15 -7.637 -6.057 -5.847 1.00 0.00 C ATOM 228 NE2 HIS A 15 -7.939 -7.325 -5.600 1.00 0.00 N ATOM 0 H HIS A 15 -3.177 -5.053 -5.678 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.240 -7.019 -3.786 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.846 -7.035 -6.748 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.088 -8.511 -5.834 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.687 -9.110 -5.391 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.347 -5.247 -5.926 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.877 -7.697 -5.455 1.00 0.00 H new ATOM 237 N CYS A 16 -1.803 -7.637 -3.199 1.00 0.00 N ATOM 238 CA CYS A 16 -0.542 -8.274 -2.947 1.00 0.00 C ATOM 239 C CYS A 16 -0.903 -9.688 -2.613 1.00 0.00 C ATOM 240 O CYS A 16 -2.054 -10.109 -2.726 1.00 0.00 O ATOM 241 CB CYS A 16 0.332 -7.600 -1.855 1.00 0.00 C ATOM 242 SG CYS A 16 2.090 -8.093 -1.973 1.00 0.00 S ATOM 0 H CYS A 16 -2.354 -7.432 -2.366 1.00 0.00 H new ATOM 0 HA CYS A 16 0.106 -8.197 -3.820 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.254 -6.517 -1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.052 -7.865 -0.870 1.00 0.00 H new ATOM 247 N PHE A 17 0.121 -10.467 -2.255 1.00 0.00 N ATOM 248 CA PHE A 17 0.150 -11.883 -2.309 1.00 0.00 C ATOM 249 C PHE A 17 0.823 -12.158 -0.997 1.00 0.00 C ATOM 250 O PHE A 17 1.416 -11.209 -0.477 1.00 0.00 O ATOM 251 CB PHE A 17 1.072 -12.373 -3.474 1.00 0.00 C ATOM 252 CG PHE A 17 1.217 -11.346 -4.588 1.00 0.00 C ATOM 253 CD1 PHE A 17 0.181 -11.128 -5.515 1.00 0.00 C ATOM 254 CD2 PHE A 17 2.362 -10.525 -4.659 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.292 -10.130 -6.490 1.00 0.00 C ATOM 256 CE2 PHE A 17 2.479 -9.531 -5.637 1.00 0.00 C ATOM 257 CZ PHE A 17 1.442 -9.334 -6.556 1.00 0.00 C ATOM 0 H PHE A 17 0.994 -10.075 -1.901 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.817 -12.360 -2.469 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.058 -12.610 -3.075 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.666 -13.296 -3.888 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.710 -11.738 -5.474 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.162 -10.666 -3.947 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.512 -9.973 -7.194 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.367 -8.918 -5.682 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.529 -8.570 -7.314 1.00 0.00 H new ATOM 267 N PRO A 18 0.836 -13.344 -0.414 1.00 0.00 N ATOM 268 CA PRO A 18 1.631 -13.644 0.770 1.00 0.00 C ATOM 269 C PRO A 18 3.104 -13.775 0.420 1.00 0.00 C ATOM 270 O PRO A 18 3.717 -14.796 0.723 1.00 0.00 O ATOM 271 CB PRO A 18 1.038 -14.975 1.259 1.00 0.00 C ATOM 272 CG PRO A 18 0.525 -15.660 -0.015 1.00 0.00 C ATOM 273 CD PRO A 18 0.021 -14.479 -0.846 1.00 0.00 C ATOM 0 HA PRO A 18 1.591 -12.862 1.529 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.790 -15.584 1.761 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.231 -14.811 1.974 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.315 -16.209 -0.527 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -0.270 -16.374 0.200 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.139 -14.667 -1.913 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.039 -14.295 -0.670 1.00 0.00 H new ATOM 281 N GLY A 19 3.702 -12.749 -0.202 1.00 0.00 N ATOM 282 CA GLY A 19 5.092 -12.723 -0.494 1.00 0.00 C ATOM 283 C GLY A 19 5.210 -11.341 -1.006 1.00 0.00 C ATOM 284 O GLY A 19 4.278 -10.825 -1.619 1.00 0.00 O ATOM 0 H GLY A 19 3.202 -11.915 -0.510 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.708 -12.897 0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.378 -13.470 -1.235 1.00 0.00 H new ATOM 288 N SER A 20 6.357 -10.691 -0.753 1.00 0.00 N ATOM 289 CA SER A 20 6.583 -9.308 -1.074 1.00 0.00 C ATOM 290 C SER A 20 7.231 -9.183 -2.422 1.00 0.00 C ATOM 291 O SER A 20 7.671 -8.099 -2.800 1.00 0.00 O ATOM 292 CB SER A 20 7.557 -8.696 -0.045 1.00 0.00 C ATOM 293 OG SER A 20 7.154 -9.062 1.273 1.00 0.00 O ATOM 0 H SER A 20 7.159 -11.139 -0.309 1.00 0.00 H new ATOM 0 HA SER A 20 5.621 -8.796 -1.065 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.571 -9.046 -0.236 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.571 -7.611 -0.143 1.00 0.00 H new ATOM 0 HG SER A 20 7.855 -8.813 1.911 1.00 0.00 H new ATOM 299 N SER A 21 7.323 -10.301 -3.165 1.00 0.00 N ATOM 300 CA SER A 21 8.140 -10.541 -4.321 1.00 0.00 C ATOM 301 C SER A 21 8.030 -9.476 -5.387 1.00 0.00 C ATOM 302 O SER A 21 9.028 -8.919 -5.837 1.00 0.00 O ATOM 303 CB SER A 21 7.773 -11.939 -4.882 1.00 0.00 C ATOM 304 OG SER A 21 7.356 -12.793 -3.809 1.00 0.00 O ATOM 0 H SER A 21 6.766 -11.123 -2.931 1.00 0.00 H new ATOM 0 HA SER A 21 9.184 -10.506 -4.009 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.975 -11.848 -5.619 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.632 -12.374 -5.394 1.00 0.00 H new ATOM 0 HG SER A 21 7.123 -13.676 -4.165 1.00 0.00 H new ATOM 310 N GLY A 22 6.786 -9.148 -5.798 1.00 0.00 N ATOM 311 CA GLY A 22 6.539 -8.153 -6.816 1.00 0.00 C ATOM 312 C GLY A 22 6.385 -6.793 -6.203 1.00 0.00 C ATOM 313 O GLY A 22 6.564 -5.770 -6.873 1.00 0.00 O ATOM 0 H GLY A 22 5.939 -9.575 -5.423 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.362 -8.144 -7.530 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.638 -8.411 -7.372 1.00 0.00 H new ATOM 317 N CYS A 23 6.038 -6.720 -4.895 1.00 0.00 N ATOM 318 CA CYS A 23 5.720 -5.439 -4.305 1.00 0.00 C ATOM 319 C CYS A 23 6.993 -4.721 -3.940 1.00 0.00 C ATOM 320 O CYS A 23 6.984 -3.516 -3.709 1.00 0.00 O ATOM 321 CB CYS A 23 4.737 -5.455 -3.110 1.00 0.00 C ATOM 322 SG CYS A 23 3.949 -3.812 -2.928 1.00 0.00 S ATOM 0 H CYS A 23 5.978 -7.518 -4.262 1.00 0.00 H new ATOM 0 HA CYS A 23 5.171 -4.903 -5.079 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.975 -6.218 -3.265 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.268 -5.717 -2.195 1.00 0.00 H new ATOM 327 N ASP A 24 8.144 -5.430 -3.958 1.00 0.00 N ATOM 328 CA ASP A 24 9.472 -4.846 -3.917 1.00 0.00 C ATOM 329 C ASP A 24 9.599 -3.782 -4.992 1.00 0.00 C ATOM 330 O ASP A 24 9.864 -2.617 -4.700 1.00 0.00 O ATOM 331 CB ASP A 24 10.565 -5.937 -4.098 1.00 0.00 C ATOM 332 CG ASP A 24 11.970 -5.397 -3.806 1.00 0.00 C ATOM 333 OD1 ASP A 24 12.568 -4.767 -4.718 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.464 -5.618 -2.668 1.00 0.00 O ATOM 0 H ASP A 24 8.158 -6.449 -4.003 1.00 0.00 H new ATOM 0 HA ASP A 24 9.619 -4.385 -2.941 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.354 -6.775 -3.434 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.529 -6.321 -5.118 1.00 0.00 H new ATOM 339 N THR A 25 9.325 -4.150 -6.260 1.00 0.00 N ATOM 340 CA THR A 25 9.300 -3.240 -7.373 1.00 0.00 C ATOM 341 C THR A 25 8.260 -2.153 -7.198 1.00 0.00 C ATOM 342 O THR A 25 8.564 -0.984 -7.428 1.00 0.00 O ATOM 343 CB THR A 25 9.075 -3.979 -8.684 1.00 0.00 C ATOM 344 OG1 THR A 25 8.596 -5.308 -8.458 1.00 0.00 O ATOM 345 CG2 THR A 25 10.432 -4.102 -9.405 1.00 0.00 C ATOM 0 H THR A 25 9.113 -5.113 -6.521 1.00 0.00 H new ATOM 0 HA THR A 25 10.278 -2.760 -7.407 1.00 0.00 H new ATOM 0 HB THR A 25 8.341 -3.425 -9.269 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.696 -5.270 -8.073 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.296 -4.629 -10.349 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.832 -3.107 -9.599 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.129 -4.657 -8.777 1.00 0.00 H new ATOM 353 N LEU A 26 7.017 -2.494 -6.762 1.00 0.00 N ATOM 354 CA LEU A 26 5.953 -1.507 -6.627 1.00 0.00 C ATOM 355 C LEU A 26 6.289 -0.483 -5.574 1.00 0.00 C ATOM 356 O LEU A 26 6.011 0.705 -5.722 1.00 0.00 O ATOM 357 CB LEU A 26 4.565 -2.088 -6.244 1.00 0.00 C ATOM 358 CG LEU A 26 3.698 -2.604 -7.418 1.00 0.00 C ATOM 359 CD1 LEU A 26 3.232 -1.438 -8.317 1.00 0.00 C ATOM 360 CD2 LEU A 26 4.342 -3.741 -8.234 1.00 0.00 C ATOM 0 H LEU A 26 6.746 -3.443 -6.504 1.00 0.00 H new ATOM 0 HA LEU A 26 5.884 -1.072 -7.624 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.718 -2.909 -5.543 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.004 -1.317 -5.715 1.00 0.00 H new ATOM 0 HG LEU A 26 2.820 -3.059 -6.959 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.625 -1.828 -9.134 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.640 -0.738 -7.727 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.102 -0.923 -8.725 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.667 -4.041 -9.035 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.282 -3.394 -8.663 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.533 -4.593 -7.582 1.00 0.00 H new ATOM 372 N CYS A 27 6.902 -0.923 -4.463 1.00 0.00 N ATOM 373 CA CYS A 27 7.247 -0.045 -3.376 1.00 0.00 C ATOM 374 C CYS A 27 8.335 0.902 -3.819 1.00 0.00 C ATOM 375 O CYS A 27 8.265 2.104 -3.556 1.00 0.00 O ATOM 376 CB CYS A 27 7.667 -0.827 -2.104 1.00 0.00 C ATOM 377 SG CYS A 27 7.595 0.152 -0.587 1.00 0.00 S ATOM 0 H CYS A 27 7.164 -1.897 -4.311 1.00 0.00 H new ATOM 0 HA CYS A 27 6.360 0.529 -3.106 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.020 -1.698 -1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.683 -1.199 -2.237 1.00 0.00 H new ATOM 382 N LYS A 28 9.358 0.408 -4.550 1.00 0.00 N ATOM 383 CA LYS A 28 10.490 1.239 -4.894 1.00 0.00 C ATOM 384 C LYS A 28 10.177 2.174 -6.031 1.00 0.00 C ATOM 385 O LYS A 28 10.779 3.240 -6.128 1.00 0.00 O ATOM 386 CB LYS A 28 11.767 0.438 -5.225 1.00 0.00 C ATOM 387 CG LYS A 28 12.271 -0.320 -3.985 1.00 0.00 C ATOM 388 CD LYS A 28 13.620 -1.023 -4.177 1.00 0.00 C ATOM 389 CE LYS A 28 14.052 -1.840 -2.948 1.00 0.00 C ATOM 390 NZ LYS A 28 14.221 -0.979 -1.752 1.00 0.00 N ATOM 0 H LYS A 28 9.407 -0.549 -4.900 1.00 0.00 H new ATOM 0 HA LYS A 28 10.691 1.820 -3.994 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.561 -0.268 -6.030 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.543 1.114 -5.584 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.356 0.381 -3.155 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.525 -1.062 -3.700 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.560 -1.683 -5.042 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.384 -0.277 -4.398 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.307 -2.609 -2.741 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.989 -2.353 -3.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 14.594 -1.547 -0.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.887 -0.210 -1.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.301 -0.575 -1.482 1.00 0.00 H new ATOM 404 N GLU A 29 9.218 1.825 -6.922 1.00 0.00 N ATOM 405 CA GLU A 29 8.870 2.706 -8.023 1.00 0.00 C ATOM 406 C GLU A 29 8.012 3.856 -7.546 1.00 0.00 C ATOM 407 O GLU A 29 7.960 4.902 -8.191 1.00 0.00 O ATOM 408 CB GLU A 29 8.205 1.983 -9.223 1.00 0.00 C ATOM 409 CG GLU A 29 6.777 1.473 -8.974 1.00 0.00 C ATOM 410 CD GLU A 29 6.333 0.550 -10.109 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.967 -0.528 -10.279 1.00 0.00 O ATOM 412 OE2 GLU A 29 5.346 0.902 -10.807 1.00 0.00 O ATOM 0 H GLU A 29 8.690 0.953 -6.888 1.00 0.00 H new ATOM 0 HA GLU A 29 9.816 3.096 -8.398 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.186 2.666 -10.072 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.831 1.137 -9.508 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.736 0.938 -8.025 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.092 2.317 -8.894 1.00 0.00 H new ATOM 419 N LYS A 30 7.336 3.694 -6.381 1.00 0.00 N ATOM 420 CA LYS A 30 6.677 4.787 -5.698 1.00 0.00 C ATOM 421 C LYS A 30 7.705 5.560 -4.937 1.00 0.00 C ATOM 422 O LYS A 30 7.757 6.786 -5.012 1.00 0.00 O ATOM 423 CB LYS A 30 5.631 4.336 -4.655 1.00 0.00 C ATOM 424 CG LYS A 30 4.445 3.592 -5.270 1.00 0.00 C ATOM 425 CD LYS A 30 3.551 4.439 -6.188 1.00 0.00 C ATOM 426 CE LYS A 30 2.357 3.639 -6.720 1.00 0.00 C ATOM 427 NZ LYS A 30 2.828 2.453 -7.472 1.00 0.00 N ATOM 0 H LYS A 30 7.244 2.796 -5.906 1.00 0.00 H new ATOM 0 HA LYS A 30 6.171 5.363 -6.473 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.115 3.691 -3.921 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.263 5.210 -4.118 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.824 2.743 -5.840 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.832 3.187 -4.464 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.190 5.309 -5.640 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.141 4.812 -7.026 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.723 3.324 -5.891 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.747 4.270 -7.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.010 1.938 -7.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.442 2.759 -8.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.363 1.828 -6.835 1.00 0.00 H new ATOM 441 N GLY A 31 8.545 4.838 -4.170 1.00 0.00 N ATOM 442 CA GLY A 31 9.624 5.434 -3.430 1.00 0.00 C ATOM 443 C GLY A 31 9.424 5.127 -1.987 1.00 0.00 C ATOM 444 O GLY A 31 9.508 6.023 -1.152 1.00 0.00 O ATOM 0 H GLY A 31 8.477 3.826 -4.060 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.582 5.042 -3.773 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.645 6.512 -3.590 1.00 0.00 H new ATOM 448 N GLY A 32 9.155 3.847 -1.654 1.00 0.00 N ATOM 449 CA GLY A 32 9.268 3.360 -0.311 1.00 0.00 C ATOM 450 C GLY A 32 10.509 2.536 -0.338 1.00 0.00 C ATOM 451 O GLY A 32 10.786 1.824 -1.304 1.00 0.00 O ATOM 0 H GLY A 32 8.855 3.142 -2.327 1.00 0.00 H new ATOM 0 HA2 GLY A 32 9.345 4.177 0.406 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.399 2.767 -0.026 1.00 0.00 H new ATOM 455 N THR A 33 11.310 2.651 0.735 1.00 0.00 N ATOM 456 CA THR A 33 12.640 2.110 0.814 1.00 0.00 C ATOM 457 C THR A 33 12.609 0.798 1.554 1.00 0.00 C ATOM 458 O THR A 33 13.646 0.172 1.787 1.00 0.00 O ATOM 459 CB THR A 33 13.545 3.110 1.516 1.00 0.00 C ATOM 460 OG1 THR A 33 12.808 3.819 2.511 1.00 0.00 O ATOM 461 CG2 THR A 33 14.056 4.121 0.469 1.00 0.00 C ATOM 0 H THR A 33 11.025 3.139 1.584 1.00 0.00 H new ATOM 0 HA THR A 33 13.031 1.928 -0.187 1.00 0.00 H new ATOM 0 HB THR A 33 14.375 2.584 1.987 1.00 0.00 H new ATOM 0 HG1 THR A 33 13.398 4.460 2.960 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.708 4.848 0.953 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.613 3.593 -0.305 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.209 4.637 0.018 1.00 0.00 H new ATOM 469 N SER A 34 11.414 0.329 1.949 1.00 0.00 N ATOM 470 CA SER A 34 11.232 -1.023 2.378 1.00 0.00 C ATOM 471 C SER A 34 9.773 -1.162 2.219 1.00 0.00 C ATOM 472 O SER A 34 9.076 -0.142 2.187 1.00 0.00 O ATOM 473 CB SER A 34 11.627 -1.296 3.841 1.00 0.00 C ATOM 474 OG SER A 34 13.041 -1.318 3.942 1.00 0.00 O ATOM 0 H SER A 34 10.564 0.893 1.972 1.00 0.00 H new ATOM 0 HA SER A 34 11.857 -1.718 1.818 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.215 -0.525 4.492 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.211 -2.248 4.172 1.00 0.00 H new ATOM 0 HG SER A 34 13.434 -1.050 3.085 1.00 0.00 H new ATOM 480 N GLY A 35 9.290 -2.416 2.119 1.00 0.00 N ATOM 481 CA GLY A 35 7.912 -2.700 1.945 1.00 0.00 C ATOM 482 C GLY A 35 7.871 -4.142 2.248 1.00 0.00 C ATOM 483 O GLY A 35 8.932 -4.750 2.392 1.00 0.00 O ATOM 0 H GLY A 35 9.879 -3.248 2.161 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.285 -2.120 2.622 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.573 -2.483 0.932 1.00 0.00 H new ATOM 487 N HIS A 36 6.653 -4.700 2.381 1.00 0.00 N ATOM 488 CA HIS A 36 6.378 -6.048 2.789 1.00 0.00 C ATOM 489 C HIS A 36 4.979 -6.152 2.283 1.00 0.00 C ATOM 490 O HIS A 36 4.529 -5.211 1.630 1.00 0.00 O ATOM 491 CB HIS A 36 6.350 -6.296 4.321 1.00 0.00 C ATOM 492 CG HIS A 36 7.547 -5.771 5.058 1.00 0.00 C ATOM 493 ND1 HIS A 36 7.645 -4.669 5.837 1.00 0.00 N flip ATOM 494 CD2 HIS A 36 8.793 -6.339 5.001 1.00 0.00 C flip ATOM 495 CE1 HIS A 36 8.946 -4.575 6.240 1.00 0.00 C flip ATOM 496 NE2 HIS A 36 9.619 -5.593 5.723 1.00 0.00 N flip ATOM 0 H HIS A 36 5.801 -4.173 2.190 1.00 0.00 H new ATOM 0 HA HIS A 36 7.132 -6.748 2.430 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.453 -5.835 4.735 1.00 0.00 H new ATOM 0 HB3 HIS A 36 6.269 -7.368 4.501 1.00 0.00 H new ATOM 0 HD1 HIS A 36 6.889 -4.029 6.078 1.00 0.00 H new ATOM 0 HD2 HIS A 36 9.056 -7.237 4.462 1.00 0.00 H new ATOM 0 HE1 HIS A 36 9.357 -3.802 6.873 1.00 0.00 H new ATOM 505 N CYS A 37 4.220 -7.210 2.618 1.00 0.00 N ATOM 506 CA CYS A 37 2.826 -7.308 2.312 1.00 0.00 C ATOM 507 C CYS A 37 2.380 -8.055 3.515 1.00 0.00 C ATOM 508 O CYS A 37 3.234 -8.617 4.205 1.00 0.00 O ATOM 509 CB CYS A 37 2.501 -8.104 1.027 1.00 0.00 C ATOM 510 SG CYS A 37 2.995 -7.159 -0.439 1.00 0.00 S ATOM 0 H CYS A 37 4.586 -8.021 3.116 1.00 0.00 H new ATOM 0 HA CYS A 37 2.355 -6.345 2.116 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.021 -9.062 1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.434 -8.321 0.986 1.00 0.00 H new ATOM 515 N GLY A 38 1.068 -8.059 3.813 1.00 0.00 N ATOM 516 CA GLY A 38 0.575 -8.703 4.985 1.00 0.00 C ATOM 517 C GLY A 38 -0.844 -8.281 4.935 1.00 0.00 C ATOM 518 O GLY A 38 -1.231 -7.564 4.008 1.00 0.00 O ATOM 0 H GLY A 38 0.350 -7.615 3.240 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.689 -9.786 4.944 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.079 -8.363 5.890 1.00 0.00 H new ATOM 522 N PHE A 39 -1.653 -8.713 5.917 1.00 0.00 N ATOM 523 CA PHE A 39 -3.040 -8.393 5.994 1.00 0.00 C ATOM 524 C PHE A 39 -3.145 -8.466 7.473 1.00 0.00 C ATOM 525 O PHE A 39 -2.501 -9.323 8.078 1.00 0.00 O ATOM 526 CB PHE A 39 -3.939 -9.477 5.345 1.00 0.00 C ATOM 527 CG PHE A 39 -5.426 -9.216 5.408 1.00 0.00 C ATOM 528 CD1 PHE A 39 -6.031 -8.262 4.569 1.00 0.00 C ATOM 529 CD2 PHE A 39 -6.252 -9.999 6.235 1.00 0.00 C ATOM 530 CE1 PHE A 39 -7.427 -8.144 4.509 1.00 0.00 C ATOM 531 CE2 PHE A 39 -7.644 -9.882 6.178 1.00 0.00 C ATOM 532 CZ PHE A 39 -8.234 -8.967 5.300 1.00 0.00 C ATOM 0 H PHE A 39 -1.329 -9.305 6.682 1.00 0.00 H new ATOM 0 HA PHE A 39 -3.345 -7.472 5.498 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.651 -9.584 4.299 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.735 -10.431 5.831 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.414 -7.614 3.965 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -5.804 -10.700 6.924 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -7.879 -7.417 3.851 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -8.264 -10.498 6.812 1.00 0.00 H new ATOM 0 HZ PHE A 39 -9.310 -8.897 5.233 1.00 0.00 H new ATOM 542 N LYS A 40 -3.935 -7.558 8.057 1.00 0.00 N ATOM 543 CA LYS A 40 -4.276 -7.538 9.458 1.00 0.00 C ATOM 544 C LYS A 40 -5.528 -6.740 9.363 1.00 0.00 C ATOM 545 O LYS A 40 -5.636 -5.641 9.903 1.00 0.00 O ATOM 546 CB LYS A 40 -3.281 -6.831 10.420 1.00 0.00 C ATOM 547 CG LYS A 40 -2.094 -7.725 10.829 1.00 0.00 C ATOM 548 CD LYS A 40 -1.090 -7.048 11.778 1.00 0.00 C ATOM 549 CE LYS A 40 -0.232 -8.035 12.589 1.00 0.00 C ATOM 550 NZ LYS A 40 0.557 -8.949 11.727 1.00 0.00 N ATOM 0 H LYS A 40 -4.364 -6.794 7.535 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.312 -8.540 9.885 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.900 -5.929 9.940 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.815 -6.514 11.316 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.480 -8.625 11.309 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.568 -8.044 9.929 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.432 -6.404 11.195 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.635 -6.404 12.468 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.445 -7.476 13.235 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.879 -8.624 13.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.116 -9.592 12.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.087 -9.504 11.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.196 -8.392 11.124 1.00 0.00 H new ATOM 564 N VAL A 41 -6.471 -7.287 8.560 1.00 0.00 N ATOM 565 CA VAL A 41 -7.563 -6.609 7.923 1.00 0.00 C ATOM 566 C VAL A 41 -6.931 -5.735 6.853 1.00 0.00 C ATOM 567 O VAL A 41 -5.738 -5.868 6.562 1.00 0.00 O ATOM 568 CB VAL A 41 -8.561 -5.969 8.886 1.00 0.00 C ATOM 569 CG1 VAL A 41 -9.914 -5.662 8.206 1.00 0.00 C ATOM 570 CG2 VAL A 41 -8.817 -6.929 10.073 1.00 0.00 C ATOM 0 H VAL A 41 -6.465 -8.283 8.342 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.254 -7.297 7.435 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.127 -5.029 9.226 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.590 -5.208 8.930 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.756 -4.974 7.376 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.351 -6.588 7.832 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.529 -6.474 10.762 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.223 -7.869 9.700 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.879 -7.121 10.595 1.00 0.00 H new ATOM 580 N GLY A 42 -7.723 -4.872 6.195 1.00 0.00 N ATOM 581 CA GLY A 42 -7.309 -4.096 5.079 1.00 0.00 C ATOM 582 C GLY A 42 -8.590 -4.117 4.336 1.00 0.00 C ATOM 583 O GLY A 42 -9.638 -3.850 4.922 1.00 0.00 O ATOM 0 H GLY A 42 -8.696 -4.711 6.456 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.991 -3.090 5.353 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.487 -4.550 4.525 1.00 0.00 H new ATOM 587 N HIS A 43 -8.541 -4.504 3.054 1.00 0.00 N ATOM 588 CA HIS A 43 -9.702 -4.668 2.212 1.00 0.00 C ATOM 589 C HIS A 43 -9.529 -6.027 1.592 1.00 0.00 C ATOM 590 O HIS A 43 -10.481 -6.787 1.447 1.00 0.00 O ATOM 591 CB HIS A 43 -9.810 -3.638 1.051 1.00 0.00 C ATOM 592 CG HIS A 43 -9.929 -2.183 1.449 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.825 -1.174 0.524 1.00 0.00 N ATOM 594 CD2 HIS A 43 -10.098 -1.593 2.656 1.00 0.00 C ATOM 595 CE1 HIS A 43 -9.910 -0.012 1.157 1.00 0.00 C ATOM 596 NE2 HIS A 43 -10.082 -0.238 2.451 1.00 0.00 N ATOM 0 H HIS A 43 -7.665 -4.713 2.576 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.598 -4.533 2.818 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.931 -3.747 0.415 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -10.677 -3.898 0.444 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -9.703 -1.297 -0.481 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -10.222 -2.096 3.603 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -9.849 0.961 0.693 1.00 0.00 H new ATOM 605 N GLY A 44 -8.279 -6.368 1.225 1.00 0.00 N ATOM 606 CA GLY A 44 -7.868 -7.620 0.682 1.00 0.00 C ATOM 607 C GLY A 44 -6.429 -7.482 1.057 1.00 0.00 C ATOM 608 O GLY A 44 -6.082 -6.480 1.695 1.00 0.00 O ATOM 0 H GLY A 44 -7.501 -5.715 1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.358 -8.477 1.145 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.031 -7.702 -0.393 1.00 0.00 H new ATOM 612 N LEU A 45 -5.565 -8.451 0.682 1.00 0.00 N ATOM 613 CA LEU A 45 -4.186 -8.512 1.129 1.00 0.00 C ATOM 614 C LEU A 45 -3.416 -7.411 0.435 1.00 0.00 C ATOM 615 O LEU A 45 -3.290 -7.399 -0.792 1.00 0.00 O ATOM 616 CB LEU A 45 -3.566 -9.907 0.831 1.00 0.00 C ATOM 617 CG LEU A 45 -2.320 -10.306 1.661 1.00 0.00 C ATOM 618 CD1 LEU A 45 -2.173 -11.838 1.698 1.00 0.00 C ATOM 619 CD2 LEU A 45 -1.015 -9.663 1.173 1.00 0.00 C ATOM 0 H LEU A 45 -5.823 -9.212 0.054 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.138 -8.369 2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.336 -10.662 0.988 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.297 -9.941 -0.225 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.492 -9.920 2.666 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.294 -12.105 2.284 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.060 -12.278 2.154 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.061 -12.217 0.682 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.189 -9.991 1.805 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.825 -9.963 0.142 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.102 -8.578 1.225 1.00 0.00 H new ATOM 631 N ALA A 46 -2.927 -6.439 1.239 1.00 0.00 N ATOM 632 CA ALA A 46 -2.451 -5.157 0.784 1.00 0.00 C ATOM 633 C ALA A 46 -0.969 -5.194 0.875 1.00 0.00 C ATOM 634 O ALA A 46 -0.406 -6.222 1.250 1.00 0.00 O ATOM 635 CB ALA A 46 -2.965 -3.997 1.658 1.00 0.00 C ATOM 0 H ALA A 46 -2.860 -6.551 2.251 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.810 -4.983 -0.231 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.578 -3.053 1.274 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.055 -3.979 1.635 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.626 -4.137 2.684 1.00 0.00 H new ATOM 641 N CYS A 47 -0.271 -4.083 0.544 1.00 0.00 N ATOM 642 CA CYS A 47 1.173 -4.127 0.530 1.00 0.00 C ATOM 643 C CYS A 47 1.534 -3.181 1.627 1.00 0.00 C ATOM 644 O CYS A 47 0.686 -2.396 2.029 1.00 0.00 O ATOM 645 CB CYS A 47 1.751 -3.767 -0.865 1.00 0.00 C ATOM 646 SG CYS A 47 3.561 -3.609 -0.961 1.00 0.00 S ATOM 0 H CYS A 47 -0.684 -3.184 0.294 1.00 0.00 H new ATOM 0 HA CYS A 47 1.598 -5.116 0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.435 -4.531 -1.576 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.306 -2.826 -1.189 1.00 0.00 H new ATOM 651 N TRP A 48 2.767 -3.235 2.162 1.00 0.00 N ATOM 652 CA TRP A 48 3.229 -2.349 3.203 1.00 0.00 C ATOM 653 C TRP A 48 4.358 -1.625 2.547 1.00 0.00 C ATOM 654 O TRP A 48 4.991 -2.193 1.662 1.00 0.00 O ATOM 655 CB TRP A 48 3.721 -3.112 4.471 1.00 0.00 C ATOM 656 CG TRP A 48 4.337 -2.259 5.570 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.630 -1.829 5.681 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.621 -1.669 6.667 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.762 -0.980 6.747 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.538 -0.858 7.369 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.292 -1.758 7.066 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.136 -0.110 8.474 1.00 0.00 C ATOM 663 CZ3 TRP A 48 1.885 -1.007 8.177 1.00 0.00 C ATOM 664 CH2 TRP A 48 2.791 -0.191 8.869 1.00 0.00 C ATOM 0 H TRP A 48 3.469 -3.913 1.866 1.00 0.00 H new ATOM 0 HA TRP A 48 2.436 -1.697 3.570 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.876 -3.657 4.893 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.456 -3.855 4.161 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.434 -2.118 5.021 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.623 -0.515 7.033 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.594 -2.388 6.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.837 0.513 9.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.857 -1.058 8.505 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.450 0.383 9.718 1.00 0.00 H new ATOM 675 N CYS A 49 4.647 -0.373 2.969 1.00 0.00 N ATOM 676 CA CYS A 49 5.816 0.338 2.531 1.00 0.00 C ATOM 677 C CYS A 49 6.168 1.187 3.710 1.00 0.00 C ATOM 678 O CYS A 49 5.279 1.584 4.464 1.00 0.00 O ATOM 679 CB CYS A 49 5.585 1.274 1.333 1.00 0.00 C ATOM 680 SG CYS A 49 5.614 0.437 -0.276 1.00 0.00 S ATOM 0 H CYS A 49 4.063 0.151 3.621 1.00 0.00 H new ATOM 0 HA CYS A 49 6.575 -0.372 2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.623 1.772 1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.349 2.051 1.340 1.00 0.00 H new ATOM 685 N ASN A 50 7.476 1.474 3.879 1.00 0.00 N ATOM 686 CA ASN A 50 7.983 2.412 4.848 1.00 0.00 C ATOM 687 C ASN A 50 8.503 3.546 4.024 1.00 0.00 C ATOM 688 O ASN A 50 9.124 3.319 2.985 1.00 0.00 O ATOM 689 CB ASN A 50 9.204 1.915 5.679 1.00 0.00 C ATOM 690 CG ASN A 50 8.763 1.357 7.038 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.019 0.376 7.119 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.245 1.996 8.150 1.00 0.00 N ATOM 0 H ASN A 50 8.210 1.038 3.321 1.00 0.00 H new ATOM 0 HA ASN A 50 7.183 2.629 5.556 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.736 1.144 5.122 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.903 2.738 5.831 1.00 0.00 H new ATOM 0 HD21 ASN A 50 8.991 1.663 9.080 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.858 2.805 8.048 1.00 0.00 H new ATOM 699 N ALA A 51 8.298 4.784 4.533 1.00 0.00 N ATOM 700 CA ALA A 51 8.895 6.022 4.097 1.00 0.00 C ATOM 701 C ALA A 51 8.446 6.381 2.721 1.00 0.00 C ATOM 702 O ALA A 51 9.263 6.656 1.847 1.00 0.00 O ATOM 703 CB ALA A 51 10.434 6.081 4.204 1.00 0.00 C ATOM 0 H ALA A 51 7.660 4.930 5.316 1.00 0.00 H new ATOM 0 HA ALA A 51 8.533 6.767 4.805 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.786 7.051 3.853 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.732 5.941 5.243 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.872 5.292 3.592 1.00 0.00 H new ATOM 709 N LEU A 52 7.112 6.418 2.519 1.00 0.00 N ATOM 710 CA LEU A 52 6.551 6.806 1.248 1.00 0.00 C ATOM 711 C LEU A 52 6.255 8.267 1.364 1.00 0.00 C ATOM 712 O LEU A 52 5.819 8.683 2.437 1.00 0.00 O ATOM 713 CB LEU A 52 5.188 6.166 0.909 1.00 0.00 C ATOM 714 CG LEU A 52 5.262 4.706 0.443 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.851 4.109 0.494 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.870 4.542 -0.963 1.00 0.00 C ATOM 0 H LEU A 52 6.421 6.181 3.231 1.00 0.00 H new ATOM 0 HA LEU A 52 7.267 6.503 0.484 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.548 6.220 1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.708 6.758 0.130 1.00 0.00 H new ATOM 0 HG LEU A 52 5.933 4.173 1.116 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.883 3.070 0.166 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.473 4.155 1.515 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.192 4.677 -0.163 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.892 3.485 -1.229 1.00 0.00 H new ATOM 0 HD22 LEU A 52 5.264 5.086 -1.687 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.885 4.939 -0.969 1.00 0.00 H new ATOM 728 N PRO A 53 6.435 9.072 0.330 1.00 0.00 N ATOM 729 CA PRO A 53 6.068 10.471 0.358 1.00 0.00 C ATOM 730 C PRO A 53 4.565 10.615 0.322 1.00 0.00 C ATOM 731 O PRO A 53 3.846 9.656 0.050 1.00 0.00 O ATOM 732 CB PRO A 53 6.723 11.046 -0.906 1.00 0.00 C ATOM 733 CG PRO A 53 6.810 9.870 -1.888 1.00 0.00 C ATOM 734 CD PRO A 53 6.923 8.644 -0.984 1.00 0.00 C ATOM 0 HA PRO A 53 6.396 10.988 1.260 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.130 11.861 -1.320 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.712 11.450 -0.688 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.928 9.816 -2.526 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.674 9.962 -2.546 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.329 7.816 -1.371 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.954 8.296 -0.924 1.00 0.00 H new ATOM 742 N ASP A 54 4.061 11.825 0.616 1.00 0.00 N ATOM 743 CA ASP A 54 2.659 12.058 0.883 1.00 0.00 C ATOM 744 C ASP A 54 1.770 11.897 -0.322 1.00 0.00 C ATOM 745 O ASP A 54 0.557 11.750 -0.190 1.00 0.00 O ATOM 746 CB ASP A 54 2.426 13.493 1.387 1.00 0.00 C ATOM 747 CG ASP A 54 3.194 13.724 2.689 1.00 0.00 C ATOM 748 OD1 ASP A 54 2.873 13.042 3.697 1.00 0.00 O ATOM 749 OD2 ASP A 54 4.119 14.581 2.687 1.00 0.00 O ATOM 0 H ASP A 54 4.633 12.668 0.672 1.00 0.00 H new ATOM 0 HA ASP A 54 2.401 11.305 1.628 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.751 14.209 0.632 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.361 13.661 1.549 1.00 0.00 H new ATOM 754 N ASN A 55 2.349 11.913 -1.542 1.00 0.00 N ATOM 755 CA ASN A 55 1.603 11.805 -2.778 1.00 0.00 C ATOM 756 C ASN A 55 1.173 10.385 -3.024 1.00 0.00 C ATOM 757 O ASN A 55 0.434 10.114 -3.969 1.00 0.00 O ATOM 758 CB ASN A 55 2.399 12.291 -4.024 1.00 0.00 C ATOM 759 CG ASN A 55 3.739 11.552 -4.159 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.671 11.869 -3.411 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.819 10.547 -5.080 1.00 0.00 N ATOM 0 H ASN A 55 3.356 12.003 -1.679 1.00 0.00 H new ATOM 0 HA ASN A 55 0.738 12.456 -2.649 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.803 12.133 -4.923 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.580 13.363 -3.946 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.682 10.012 -5.178 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.016 10.331 -5.670 1.00 0.00 H new ATOM 768 N VAL A 56 1.634 9.431 -2.193 1.00 0.00 N ATOM 769 CA VAL A 56 1.246 8.056 -2.326 1.00 0.00 C ATOM 770 C VAL A 56 0.083 7.903 -1.393 1.00 0.00 C ATOM 771 O VAL A 56 0.248 7.930 -0.177 1.00 0.00 O ATOM 772 CB VAL A 56 2.362 7.081 -1.982 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.995 5.700 -2.564 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.683 7.644 -2.551 1.00 0.00 C ATOM 0 H VAL A 56 2.279 9.612 -1.424 1.00 0.00 H new ATOM 0 HA VAL A 56 0.995 7.819 -3.360 1.00 0.00 H new ATOM 0 HB VAL A 56 2.491 6.959 -0.907 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.783 4.985 -2.328 1.00 0.00 H new ATOM 0 HG12 VAL A 56 1.055 5.360 -2.129 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.887 5.778 -3.646 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.500 6.962 -2.317 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.597 7.750 -3.632 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.885 8.618 -2.106 1.00 0.00 H new ATOM 784 N GLY A 57 -1.144 7.766 -1.935 1.00 0.00 N ATOM 785 CA GLY A 57 -2.321 7.589 -1.120 1.00 0.00 C ATOM 786 C GLY A 57 -2.369 6.145 -0.759 1.00 0.00 C ATOM 787 O GLY A 57 -1.880 5.300 -1.509 1.00 0.00 O ATOM 0 H GLY A 57 -1.326 7.777 -2.939 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.272 8.211 -0.226 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.218 7.883 -1.664 1.00 0.00 H new ATOM 791 N ILE A 58 -2.907 5.831 0.431 1.00 0.00 N ATOM 792 CA ILE A 58 -2.725 4.537 1.019 1.00 0.00 C ATOM 793 C ILE A 58 -4.078 4.100 1.495 1.00 0.00 C ATOM 794 O ILE A 58 -5.088 4.622 1.022 1.00 0.00 O ATOM 795 CB ILE A 58 -1.664 4.539 2.113 1.00 0.00 C ATOM 796 CG1 ILE A 58 -1.954 5.482 3.303 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.299 4.867 1.464 1.00 0.00 C ATOM 798 CD1 ILE A 58 -1.027 5.196 4.483 1.00 0.00 C ATOM 0 H ILE A 58 -3.470 6.473 0.989 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.337 3.824 0.292 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.663 3.544 2.559 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -1.832 6.518 2.986 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.991 5.365 3.617 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.476 4.874 2.230 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.062 4.112 0.714 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.348 5.847 0.989 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.259 5.877 5.301 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.168 4.168 4.816 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.009 5.339 4.175 1.00 0.00 H new ATOM 810 N ILE A 59 -4.146 3.122 2.441 1.00 0.00 N ATOM 811 CA ILE A 59 -5.406 2.707 3.010 1.00 0.00 C ATOM 812 C ILE A 59 -5.801 3.830 3.932 1.00 0.00 C ATOM 813 O ILE A 59 -5.048 4.218 4.822 1.00 0.00 O ATOM 814 CB ILE A 59 -5.437 1.391 3.792 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.256 0.428 3.527 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.798 0.718 3.517 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.055 -0.058 2.092 1.00 0.00 C ATOM 0 H ILE A 59 -3.334 2.625 2.807 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.081 2.508 2.177 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.316 1.635 4.847 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.339 0.923 3.847 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.385 -0.447 4.164 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.854 -0.225 4.061 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.602 1.375 3.847 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.901 0.528 2.449 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.194 -0.725 2.051 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.945 -0.594 1.761 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.883 0.797 1.439 1.00 0.00 H new ATOM 829 N VAL A 60 -6.973 4.421 3.674 1.00 0.00 N ATOM 830 CA VAL A 60 -7.388 5.707 4.172 1.00 0.00 C ATOM 831 C VAL A 60 -8.797 5.413 4.664 1.00 0.00 C ATOM 832 O VAL A 60 -9.757 6.179 4.642 1.00 0.00 O ATOM 833 CB VAL A 60 -7.196 6.687 3.009 1.00 0.00 C ATOM 834 CG1 VAL A 60 -8.261 7.777 2.922 1.00 0.00 C ATOM 835 CG2 VAL A 60 -5.776 7.280 3.118 1.00 0.00 C ATOM 0 H VAL A 60 -7.680 3.983 3.083 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.848 6.177 4.994 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.314 6.133 2.078 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -8.049 8.426 2.072 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -9.241 7.318 2.793 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.254 8.366 3.839 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.611 7.983 2.301 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -5.671 7.800 4.070 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -5.041 6.477 3.060 1.00 0.00 H new ATOM 845 N GLU A 61 -8.922 4.188 5.166 1.00 0.00 N ATOM 846 CA GLU A 61 -10.160 3.541 5.514 1.00 0.00 C ATOM 847 C GLU A 61 -10.793 4.116 6.756 1.00 0.00 C ATOM 848 O GLU A 61 -10.519 3.715 7.884 1.00 0.00 O ATOM 849 CB GLU A 61 -10.052 1.998 5.572 1.00 0.00 C ATOM 850 CG GLU A 61 -11.346 1.242 5.954 1.00 0.00 C ATOM 851 CD GLU A 61 -11.153 -0.276 5.872 1.00 0.00 C ATOM 852 OE1 GLU A 61 -10.003 -0.737 5.642 1.00 0.00 O ATOM 853 OE2 GLU A 61 -12.174 -0.996 6.038 1.00 0.00 O ATOM 0 H GLU A 61 -8.111 3.597 5.347 1.00 0.00 H new ATOM 0 HA GLU A 61 -10.838 3.762 4.690 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -9.720 1.640 4.598 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.275 1.735 6.290 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -11.645 1.518 6.965 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.155 1.544 5.289 1.00 0.00 H new ATOM 860 N GLY A 62 -11.708 5.073 6.517 1.00 0.00 N ATOM 861 CA GLY A 62 -12.797 5.439 7.381 1.00 0.00 C ATOM 862 C GLY A 62 -13.883 5.748 6.392 1.00 0.00 C ATOM 863 O GLY A 62 -14.714 6.629 6.594 1.00 0.00 O ATOM 0 H GLY A 62 -11.688 5.630 5.663 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -13.075 4.628 8.054 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -12.554 6.300 8.003 1.00 0.00 H new ATOM 867 N GLU A 63 -13.831 5.023 5.257 1.00 0.00 N ATOM 868 CA GLU A 63 -14.575 5.163 4.041 1.00 0.00 C ATOM 869 C GLU A 63 -13.887 4.023 3.331 1.00 0.00 C ATOM 870 O GLU A 63 -13.016 3.398 3.939 1.00 0.00 O ATOM 871 CB GLU A 63 -14.356 6.517 3.305 1.00 0.00 C ATOM 872 CG GLU A 63 -15.261 6.789 2.082 1.00 0.00 C ATOM 873 CD GLU A 63 -16.736 6.776 2.489 1.00 0.00 C ATOM 874 OE1 GLU A 63 -17.124 7.621 3.340 1.00 0.00 O ATOM 875 OE2 GLU A 63 -17.491 5.919 1.953 1.00 0.00 O ATOM 0 H GLU A 63 -13.182 4.239 5.189 1.00 0.00 H new ATOM 0 HA GLU A 63 -15.661 5.147 4.133 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -14.501 7.324 4.023 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.317 6.564 2.978 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -15.008 7.754 1.643 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -15.083 6.034 1.316 1.00 0.00 H new ATOM 882 N LYS A 64 -14.207 3.709 2.063 1.00 0.00 N ATOM 883 CA LYS A 64 -13.535 2.659 1.335 1.00 0.00 C ATOM 884 C LYS A 64 -13.080 3.302 0.056 1.00 0.00 C ATOM 885 O LYS A 64 -12.876 4.515 0.014 1.00 0.00 O ATOM 886 CB LYS A 64 -14.417 1.409 1.077 1.00 0.00 C ATOM 887 CG LYS A 64 -13.615 0.095 0.987 1.00 0.00 C ATOM 888 CD LYS A 64 -14.475 -1.106 0.567 1.00 0.00 C ATOM 889 CE LYS A 64 -13.703 -2.433 0.624 1.00 0.00 C ATOM 890 NZ LYS A 64 -14.555 -3.563 0.187 1.00 0.00 N ATOM 0 H LYS A 64 -14.937 4.183 1.531 1.00 0.00 H new ATOM 0 HA LYS A 64 -12.704 2.262 1.918 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -15.152 1.322 1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -14.971 1.551 0.149 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.802 0.220 0.272 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.159 -0.113 1.955 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -15.347 -1.169 1.218 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -14.844 -0.948 -0.446 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -12.820 -2.372 -0.012 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.352 -2.610 1.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -14.010 -4.447 0.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.385 -3.633 0.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.869 -3.403 -0.791 1.00 0.00 H new ATOM 904 N CYS A 65 -12.902 2.499 -1.013 1.00 0.00 N ATOM 905 CA CYS A 65 -12.261 2.913 -2.232 1.00 0.00 C ATOM 906 C CYS A 65 -13.267 3.644 -3.063 1.00 0.00 C ATOM 907 O CYS A 65 -14.466 3.397 -2.950 1.00 0.00 O ATOM 908 CB CYS A 65 -11.652 1.702 -3.002 1.00 0.00 C ATOM 909 SG CYS A 65 -10.509 2.133 -4.358 1.00 0.00 S ATOM 0 H CYS A 65 -13.214 1.528 -1.031 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.426 3.574 -2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.122 1.069 -2.290 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.468 1.106 -3.412 1.00 0.00 H new ATOM 914 N HIS A 66 -12.791 4.568 -3.915 1.00 0.00 N ATOM 915 CA HIS A 66 -13.620 5.272 -4.849 1.00 0.00 C ATOM 916 C HIS A 66 -12.835 5.104 -6.101 1.00 0.00 C ATOM 917 O HIS A 66 -11.704 4.626 -6.057 1.00 0.00 O ATOM 918 CB HIS A 66 -13.826 6.778 -4.540 1.00 0.00 C ATOM 919 CG HIS A 66 -12.559 7.563 -4.298 1.00 0.00 C ATOM 920 ND1 HIS A 66 -11.961 7.639 -3.068 1.00 0.00 N ATOM 921 CD2 HIS A 66 -11.804 8.295 -5.152 1.00 0.00 C ATOM 922 CE1 HIS A 66 -10.878 8.394 -3.173 1.00 0.00 C ATOM 923 NE2 HIS A 66 -10.760 8.807 -4.428 1.00 0.00 N ATOM 0 H HIS A 66 -11.807 4.834 -3.958 1.00 0.00 H new ATOM 0 HA HIS A 66 -14.640 4.888 -4.858 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -14.363 7.233 -5.372 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -14.464 6.868 -3.661 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -11.990 8.446 -6.205 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.200 8.635 -2.367 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -10.018 9.404 -4.792 1.00 0.00 H new ATOM 932 N SER A 67 -13.397 5.444 -7.263 1.00 0.00 N ATOM 933 CA SER A 67 -12.737 5.327 -8.519 1.00 0.00 C ATOM 934 C SER A 67 -13.799 6.068 -9.330 1.00 0.00 C ATOM 935 O SER A 67 -14.843 6.389 -8.742 1.00 0.00 O ATOM 936 CB SER A 67 -12.610 3.870 -9.018 1.00 0.00 C ATOM 937 OG SER A 67 -11.592 3.195 -8.289 1.00 0.00 O ATOM 0 H SER A 67 -14.345 5.814 -7.334 1.00 0.00 H new ATOM 0 HA SER A 67 -11.708 5.686 -8.546 1.00 0.00 H new ATOM 0 HB2 SER A 67 -13.561 3.351 -8.897 1.00 0.00 H new ATOM 0 HB3 SER A 67 -12.375 3.860 -10.082 1.00 0.00 H new ATOM 0 HG SER A 67 -11.303 3.754 -7.538 1.00 0.00 H new HETATM 943 N NH2 A 68 -13.547 6.328 -10.638 1.00 0.00 N TER 946 NH2 A 68