USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 581 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 NoAdj-H: A 50 HIS HD1 : A 50 HIS ND1 : A 601 ZNZN :(H bumps) USER MOD NoAdj-H: A 53 HIS HD1 : A 53 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 7:sc= 0.0795 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 29:sc= 0.224 USER MOD Single : A 17 THR OG1 : rot 28:sc= -0.0677 USER MOD Single : A 24 GLN : amide:sc= -3.83! C(o=-3.8!,f=-4.6!) USER MOD Single : A 26 MET CE :methyl 164:sc=-0.00803 (180deg=-0.4) USER MOD Single : A 33 GLN : amide:sc= 0.14 X(o=0.14,f=-0.24) USER MOD Single : A 36 ASN :FLIP amide:sc= 0.647 F(o=0,f=0.65) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.028 X(o=-0.028,f=-0.056) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0.0058) USER MOD Single : A 51 SER OG : rot 180:sc= -0.304 USER MOD Single : A 54 ASN :FLIP amide:sc= -1.1 F(o=-4.9!,f=-1.1) USER MOD Single : A 57 MET CE :methyl -117:sc= -0.408 (180deg=-1.1) USER MOD Single : A 58 SER OG : rot 5:sc= 0.823 USER MOD Single : A 62 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.0885) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 ASN : amide:sc= -2.76! C(o=-2.8!,f=-9.1!) USER MOD Single : A 65 ASN :FLIP amide:sc= -0.318 F(o=-1.1,f=-0.32) USER MOD Single : A 71 GLN :FLIP amide:sc= -1.05 F(o=-4.4!,f=-1.1) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 77 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 LYS NZ :NH3+ 162:sc= -0.0177 (180deg=-0.234) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.310 -31.095 11.149 1.00 0.00 N ATOM 2 CA GLY A 1 -14.509 -30.645 11.832 1.00 0.00 C ATOM 3 C GLY A 1 -14.248 -29.463 12.744 1.00 0.00 C ATOM 4 O GLY A 1 -13.660 -28.466 12.326 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.541 -31.904 10.538 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.930 -30.320 10.568 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.598 -31.383 11.850 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.263 -30.371 11.094 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.920 -31.467 12.417 1.00 0.00 H new ATOM 8 N SER A 2 -14.688 -29.574 13.994 1.00 0.00 N ATOM 9 CA SER A 2 -14.504 -28.503 14.966 1.00 0.00 C ATOM 10 C SER A 2 -13.150 -27.825 14.778 1.00 0.00 C ATOM 11 O SER A 2 -13.066 -26.602 14.665 1.00 0.00 O ATOM 12 CB SER A 2 -14.618 -29.053 16.389 1.00 0.00 C ATOM 13 OG SER A 2 -15.957 -29.002 16.850 1.00 0.00 O ATOM 0 H SER A 2 -15.174 -30.394 14.357 1.00 0.00 H new ATOM 0 HA SER A 2 -15.287 -27.762 14.806 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.261 -30.082 16.414 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.978 -28.477 17.057 1.00 0.00 H new ATOM 0 HG SER A 2 -16.003 -29.361 17.761 1.00 0.00 H new ATOM 19 N SER A 3 -12.092 -28.629 14.745 1.00 0.00 N ATOM 20 CA SER A 3 -10.741 -28.108 14.574 1.00 0.00 C ATOM 21 C SER A 3 -9.896 -29.056 13.729 1.00 0.00 C ATOM 22 O SER A 3 -10.110 -30.268 13.732 1.00 0.00 O ATOM 23 CB SER A 3 -10.079 -27.893 15.936 1.00 0.00 C ATOM 24 OG SER A 3 -10.581 -26.729 16.569 1.00 0.00 O ATOM 0 H SER A 3 -12.144 -29.644 14.834 1.00 0.00 H new ATOM 0 HA SER A 3 -10.810 -27.151 14.056 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.256 -28.761 16.571 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.000 -27.805 15.810 1.00 0.00 H new ATOM 0 HG SER A 3 -11.331 -26.372 16.050 1.00 0.00 H new ATOM 30 N GLY A 4 -8.932 -28.494 13.005 1.00 0.00 N ATOM 31 CA GLY A 4 -8.069 -29.303 12.164 1.00 0.00 C ATOM 32 C GLY A 4 -6.641 -28.796 12.142 1.00 0.00 C ATOM 33 O GLY A 4 -6.201 -28.117 13.071 1.00 0.00 O ATOM 0 H GLY A 4 -8.734 -27.494 12.986 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.080 -30.333 12.521 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.463 -29.314 11.148 1.00 0.00 H new ATOM 37 N SER A 5 -5.913 -29.126 11.080 1.00 0.00 N ATOM 38 CA SER A 5 -4.524 -28.704 10.944 1.00 0.00 C ATOM 39 C SER A 5 -4.329 -27.881 9.674 1.00 0.00 C ATOM 40 O SER A 5 -4.199 -28.429 8.580 1.00 0.00 O ATOM 41 CB SER A 5 -3.598 -29.922 10.923 1.00 0.00 C ATOM 42 OG SER A 5 -3.854 -30.775 12.025 1.00 0.00 O ATOM 0 H SER A 5 -6.262 -29.684 10.301 1.00 0.00 H new ATOM 0 HA SER A 5 -4.273 -28.081 11.803 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.737 -30.473 9.993 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.559 -29.594 10.947 1.00 0.00 H new ATOM 0 HG SER A 5 -3.251 -31.547 11.988 1.00 0.00 H new ATOM 48 N SER A 6 -4.308 -26.561 9.830 1.00 0.00 N ATOM 49 CA SER A 6 -4.133 -25.660 8.696 1.00 0.00 C ATOM 50 C SER A 6 -3.183 -24.520 9.050 1.00 0.00 C ATOM 51 O SER A 6 -3.184 -24.023 10.176 1.00 0.00 O ATOM 52 CB SER A 6 -5.484 -25.095 8.253 1.00 0.00 C ATOM 53 OG SER A 6 -6.088 -24.345 9.292 1.00 0.00 O ATOM 0 H SER A 6 -4.410 -26.092 10.730 1.00 0.00 H new ATOM 0 HA SER A 6 -3.699 -26.230 7.874 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.347 -24.463 7.376 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.144 -25.911 7.958 1.00 0.00 H new ATOM 0 HG SER A 6 -6.949 -23.993 8.984 1.00 0.00 H new ATOM 59 N GLY A 7 -2.372 -24.110 8.080 1.00 0.00 N ATOM 60 CA GLY A 7 -1.428 -23.032 8.307 1.00 0.00 C ATOM 61 C GLY A 7 -2.103 -21.762 8.788 1.00 0.00 C ATOM 62 O GLY A 7 -3.260 -21.504 8.459 1.00 0.00 O ATOM 0 H GLY A 7 -2.352 -24.506 7.140 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.690 -23.349 9.044 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.888 -22.825 7.383 1.00 0.00 H new ATOM 66 N MET A 8 -1.378 -20.969 9.571 1.00 0.00 N ATOM 67 CA MET A 8 -1.915 -19.719 10.098 1.00 0.00 C ATOM 68 C MET A 8 -2.188 -18.727 8.972 1.00 0.00 C ATOM 69 O MET A 8 -1.411 -18.622 8.023 1.00 0.00 O ATOM 70 CB MET A 8 -0.942 -19.108 11.108 1.00 0.00 C ATOM 71 CG MET A 8 0.328 -18.562 10.475 1.00 0.00 C ATOM 72 SD MET A 8 1.448 -17.831 11.684 1.00 0.00 S ATOM 73 CE MET A 8 2.447 -19.252 12.121 1.00 0.00 C ATOM 0 H MET A 8 -0.419 -21.169 9.854 1.00 0.00 H new ATOM 0 HA MET A 8 -2.857 -19.939 10.600 1.00 0.00 H new ATOM 0 HB2 MET A 8 -1.446 -18.304 11.644 1.00 0.00 H new ATOM 0 HB3 MET A 8 -0.674 -19.864 11.846 1.00 0.00 H new ATOM 0 HG2 MET A 8 0.842 -19.367 9.949 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.064 -17.812 9.730 1.00 0.00 H new ATOM 0 HE1 MET A 8 3.190 -18.960 12.863 1.00 0.00 H new ATOM 0 HE2 MET A 8 1.808 -20.033 12.534 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.952 -19.629 11.232 1.00 0.00 H new ATOM 83 N TRP A 9 -3.295 -18.002 9.085 1.00 0.00 N ATOM 84 CA TRP A 9 -3.670 -17.018 8.075 1.00 0.00 C ATOM 85 C TRP A 9 -2.456 -16.217 7.619 1.00 0.00 C ATOM 86 O TRP A 9 -2.113 -16.211 6.437 1.00 0.00 O ATOM 87 CB TRP A 9 -4.742 -16.076 8.625 1.00 0.00 C ATOM 88 CG TRP A 9 -6.079 -16.731 8.795 1.00 0.00 C ATOM 89 CD1 TRP A 9 -6.399 -17.725 9.674 1.00 0.00 C ATOM 90 CD2 TRP A 9 -7.275 -16.440 8.063 1.00 0.00 C ATOM 91 NE1 TRP A 9 -7.722 -18.069 9.534 1.00 0.00 N ATOM 92 CE2 TRP A 9 -8.282 -17.295 8.553 1.00 0.00 C ATOM 93 CE3 TRP A 9 -7.594 -15.538 7.044 1.00 0.00 C ATOM 94 CZ2 TRP A 9 -9.582 -17.274 8.056 1.00 0.00 C ATOM 95 CZ3 TRP A 9 -8.885 -15.519 6.552 1.00 0.00 C ATOM 96 CH2 TRP A 9 -9.866 -16.382 7.058 1.00 0.00 C ATOM 0 H TRP A 9 -3.948 -18.076 9.865 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.073 -17.552 7.214 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.412 -15.685 9.587 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -4.846 -15.224 7.953 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -5.713 -18.175 10.376 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -8.208 -18.785 10.074 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -6.845 -14.868 6.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -10.340 -17.938 8.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -9.142 -14.827 5.764 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -10.866 -16.342 6.652 1.00 0.00 H new ATOM 107 N SER A 10 -1.810 -15.541 8.563 1.00 0.00 N ATOM 108 CA SER A 10 -0.635 -14.732 8.257 1.00 0.00 C ATOM 109 C SER A 10 0.432 -15.568 7.558 1.00 0.00 C ATOM 110 O SER A 10 0.774 -16.662 8.010 1.00 0.00 O ATOM 111 CB SER A 10 -0.063 -14.120 9.537 1.00 0.00 C ATOM 112 OG SER A 10 0.682 -12.949 9.253 1.00 0.00 O ATOM 0 H SER A 10 -2.080 -15.537 9.547 1.00 0.00 H new ATOM 0 HA SER A 10 -0.941 -13.930 7.586 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.875 -13.881 10.224 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.575 -14.848 10.039 1.00 0.00 H new ATOM 0 HG SER A 10 1.036 -12.576 10.087 1.00 0.00 H new ATOM 118 N TRP A 11 0.955 -15.047 6.454 1.00 0.00 N ATOM 119 CA TRP A 11 1.984 -15.744 5.692 1.00 0.00 C ATOM 120 C TRP A 11 3.337 -15.059 5.849 1.00 0.00 C ATOM 121 O TRP A 11 3.481 -14.124 6.637 1.00 0.00 O ATOM 122 CB TRP A 11 1.598 -15.806 4.213 1.00 0.00 C ATOM 123 CG TRP A 11 0.706 -14.681 3.785 1.00 0.00 C ATOM 124 CD1 TRP A 11 1.061 -13.374 3.610 1.00 0.00 C ATOM 125 CD2 TRP A 11 -0.691 -14.764 3.479 1.00 0.00 C ATOM 126 NE1 TRP A 11 -0.031 -12.639 3.214 1.00 0.00 N ATOM 127 CE2 TRP A 11 -1.117 -13.469 3.125 1.00 0.00 C ATOM 128 CE3 TRP A 11 -1.621 -15.807 3.467 1.00 0.00 C ATOM 129 CZ2 TRP A 11 -2.433 -13.192 2.766 1.00 0.00 C ATOM 130 CZ3 TRP A 11 -2.927 -15.529 3.110 1.00 0.00 C ATOM 131 CH2 TRP A 11 -3.323 -14.231 2.763 1.00 0.00 C ATOM 0 H TRP A 11 0.683 -14.144 6.066 1.00 0.00 H new ATOM 0 HA TRP A 11 2.065 -16.759 6.082 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.504 -15.792 3.607 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.097 -16.753 4.015 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.054 -12.976 3.761 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.032 -11.638 3.018 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.325 -16.811 3.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.741 -12.192 2.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.655 -16.327 3.098 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.351 -14.047 2.488 1.00 0.00 H new ATOM 142 N ASP A 12 4.324 -15.529 5.096 1.00 0.00 N ATOM 143 CA ASP A 12 5.666 -14.959 5.151 1.00 0.00 C ATOM 144 C ASP A 12 6.005 -14.240 3.849 1.00 0.00 C ATOM 145 O ASP A 12 7.128 -14.331 3.352 1.00 0.00 O ATOM 146 CB ASP A 12 6.697 -16.054 5.427 1.00 0.00 C ATOM 147 CG ASP A 12 7.103 -16.797 4.169 1.00 0.00 C ATOM 148 OD1 ASP A 12 6.291 -17.600 3.665 1.00 0.00 O ATOM 149 OD2 ASP A 12 8.234 -16.574 3.688 1.00 0.00 O ATOM 0 H ASP A 12 4.221 -16.303 4.440 1.00 0.00 H new ATOM 0 HA ASP A 12 5.693 -14.233 5.963 1.00 0.00 H new ATOM 0 HB2 ASP A 12 7.581 -15.610 5.884 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.287 -16.762 6.147 1.00 0.00 H new ATOM 154 N VAL A 13 5.026 -13.527 3.300 1.00 0.00 N ATOM 155 CA VAL A 13 5.221 -12.792 2.056 1.00 0.00 C ATOM 156 C VAL A 13 5.944 -11.473 2.304 1.00 0.00 C ATOM 157 O VAL A 13 5.506 -10.419 1.845 1.00 0.00 O ATOM 158 CB VAL A 13 3.878 -12.506 1.358 1.00 0.00 C ATOM 159 CG1 VAL A 13 3.083 -13.790 1.182 1.00 0.00 C ATOM 160 CG2 VAL A 13 3.079 -11.477 2.143 1.00 0.00 C ATOM 0 H VAL A 13 4.090 -13.443 3.697 1.00 0.00 H new ATOM 0 HA VAL A 13 5.832 -13.421 1.409 1.00 0.00 H new ATOM 0 HB VAL A 13 4.082 -12.096 0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.138 -13.568 0.687 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.655 -14.491 0.574 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.886 -14.233 2.158 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.133 -11.287 1.636 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.883 -11.856 3.146 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.647 -10.549 2.211 1.00 0.00 H new ATOM 170 N GLU A 14 7.054 -11.541 3.032 1.00 0.00 N ATOM 171 CA GLU A 14 7.838 -10.350 3.341 1.00 0.00 C ATOM 172 C GLU A 14 8.846 -10.061 2.233 1.00 0.00 C ATOM 173 O GLU A 14 9.846 -9.375 2.453 1.00 0.00 O ATOM 174 CB GLU A 14 8.565 -10.524 4.676 1.00 0.00 C ATOM 175 CG GLU A 14 8.821 -9.215 5.404 1.00 0.00 C ATOM 176 CD GLU A 14 9.748 -9.381 6.593 1.00 0.00 C ATOM 177 OE1 GLU A 14 10.921 -9.754 6.382 1.00 0.00 O ATOM 178 OE2 GLU A 14 9.301 -9.138 7.733 1.00 0.00 O ATOM 0 H GLU A 14 7.431 -12.407 3.418 1.00 0.00 H new ATOM 0 HA GLU A 14 7.154 -9.504 3.416 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.976 -11.178 5.319 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.517 -11.024 4.499 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.253 -8.495 4.709 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.872 -8.800 5.743 1.00 0.00 H new ATOM 185 N CYS A 15 8.577 -10.587 1.044 1.00 0.00 N ATOM 186 CA CYS A 15 9.461 -10.387 -0.099 1.00 0.00 C ATOM 187 C CYS A 15 9.256 -9.004 -0.709 1.00 0.00 C ATOM 188 O CYS A 15 8.133 -8.617 -1.031 1.00 0.00 O ATOM 189 CB CYS A 15 9.216 -11.465 -1.155 1.00 0.00 C ATOM 190 SG CYS A 15 7.536 -11.475 -1.824 1.00 0.00 S ATOM 0 H CYS A 15 7.754 -11.155 0.846 1.00 0.00 H new ATOM 0 HA CYS A 15 10.490 -10.461 0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.921 -11.323 -1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.427 -12.441 -0.718 1.00 0.00 H new ATOM 0 HG CYS A 15 7.045 -10.272 -1.782 1.00 0.00 H new ATOM 196 N ASP A 16 10.348 -8.264 -0.863 1.00 0.00 N ATOM 197 CA ASP A 16 10.288 -6.923 -1.434 1.00 0.00 C ATOM 198 C ASP A 16 9.007 -6.210 -1.013 1.00 0.00 C ATOM 199 O ASP A 16 8.409 -5.471 -1.796 1.00 0.00 O ATOM 200 CB ASP A 16 10.371 -6.991 -2.960 1.00 0.00 C ATOM 201 CG ASP A 16 9.499 -8.089 -3.538 1.00 0.00 C ATOM 202 OD1 ASP A 16 8.267 -7.897 -3.599 1.00 0.00 O ATOM 203 OD2 ASP A 16 10.049 -9.140 -3.930 1.00 0.00 O ATOM 0 H ASP A 16 11.285 -8.569 -0.601 1.00 0.00 H new ATOM 0 HA ASP A 16 11.139 -6.356 -1.057 1.00 0.00 H new ATOM 0 HB2 ASP A 16 10.069 -6.032 -3.381 1.00 0.00 H new ATOM 0 HB3 ASP A 16 11.406 -7.158 -3.258 1.00 0.00 H new ATOM 208 N THR A 17 8.591 -6.436 0.229 1.00 0.00 N ATOM 209 CA THR A 17 7.380 -5.818 0.754 1.00 0.00 C ATOM 210 C THR A 17 7.595 -4.333 1.027 1.00 0.00 C ATOM 211 O THR A 17 8.420 -3.958 1.860 1.00 0.00 O ATOM 212 CB THR A 17 6.915 -6.505 2.051 1.00 0.00 C ATOM 213 OG1 THR A 17 6.392 -7.805 1.757 1.00 0.00 O ATOM 214 CG2 THR A 17 5.853 -5.672 2.754 1.00 0.00 C ATOM 0 H THR A 17 9.075 -7.043 0.890 1.00 0.00 H new ATOM 0 HA THR A 17 6.609 -5.937 -0.007 1.00 0.00 H new ATOM 0 HB THR A 17 7.775 -6.602 2.713 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.824 -8.157 0.951 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.540 -6.177 3.668 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.264 -4.694 3.003 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.993 -5.547 2.095 1.00 0.00 H new ATOM 222 N CYS A 18 6.848 -3.492 0.320 1.00 0.00 N ATOM 223 CA CYS A 18 6.956 -2.048 0.486 1.00 0.00 C ATOM 224 C CYS A 18 7.088 -1.678 1.961 1.00 0.00 C ATOM 225 O CYS A 18 6.134 -1.798 2.729 1.00 0.00 O ATOM 226 CB CYS A 18 5.735 -1.351 -0.118 1.00 0.00 C ATOM 227 SG CYS A 18 5.723 0.457 0.109 1.00 0.00 S ATOM 0 H CYS A 18 6.161 -3.786 -0.374 1.00 0.00 H new ATOM 0 HA CYS A 18 7.852 -1.714 -0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.694 -1.573 -1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.833 -1.769 0.330 1.00 0.00 H new ATOM 232 N ALA A 19 8.277 -1.228 2.348 1.00 0.00 N ATOM 233 CA ALA A 19 8.534 -0.839 3.729 1.00 0.00 C ATOM 234 C ALA A 19 7.823 0.466 4.073 1.00 0.00 C ATOM 235 O ALA A 19 7.472 0.707 5.228 1.00 0.00 O ATOM 236 CB ALA A 19 10.030 -0.707 3.971 1.00 0.00 C ATOM 0 H ALA A 19 9.077 -1.124 1.724 1.00 0.00 H new ATOM 0 HA ALA A 19 8.140 -1.620 4.380 1.00 0.00 H new ATOM 0 HB1 ALA A 19 10.207 -0.416 5.006 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.516 -1.663 3.775 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.441 0.052 3.306 1.00 0.00 H new ATOM 242 N ILE A 20 7.616 1.305 3.064 1.00 0.00 N ATOM 243 CA ILE A 20 6.947 2.585 3.260 1.00 0.00 C ATOM 244 C ILE A 20 5.598 2.401 3.947 1.00 0.00 C ATOM 245 O ILE A 20 5.281 3.096 4.913 1.00 0.00 O ATOM 246 CB ILE A 20 6.733 3.319 1.923 1.00 0.00 C ATOM 247 CG1 ILE A 20 8.062 3.469 1.180 1.00 0.00 C ATOM 248 CG2 ILE A 20 6.097 4.681 2.163 1.00 0.00 C ATOM 249 CD1 ILE A 20 7.909 3.550 -0.322 1.00 0.00 C ATOM 0 H ILE A 20 7.902 1.121 2.102 1.00 0.00 H new ATOM 0 HA ILE A 20 7.597 3.186 3.896 1.00 0.00 H new ATOM 0 HB ILE A 20 6.058 2.728 1.305 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.568 4.367 1.534 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.704 2.623 1.427 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.952 5.188 1.209 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.133 4.551 2.655 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.750 5.281 2.797 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.891 3.655 -0.783 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.432 2.641 -0.689 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.293 4.412 -0.579 1.00 0.00 H new ATOM 261 N CYS A 21 4.808 1.458 3.445 1.00 0.00 N ATOM 262 CA CYS A 21 3.493 1.180 4.010 1.00 0.00 C ATOM 263 C CYS A 21 3.447 -0.220 4.616 1.00 0.00 C ATOM 264 O CYS A 21 2.501 -0.571 5.321 1.00 0.00 O ATOM 265 CB CYS A 21 2.413 1.318 2.936 1.00 0.00 C ATOM 266 SG CYS A 21 2.519 0.073 1.610 1.00 0.00 S ATOM 0 H CYS A 21 5.056 0.873 2.647 1.00 0.00 H new ATOM 0 HA CYS A 21 3.304 1.906 4.801 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.434 1.246 3.409 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.481 2.312 2.493 1.00 0.00 H new ATOM 271 N ARG A 22 4.475 -1.014 4.336 1.00 0.00 N ATOM 272 CA ARG A 22 4.552 -2.376 4.852 1.00 0.00 C ATOM 273 C ARG A 22 3.458 -3.250 4.245 1.00 0.00 C ATOM 274 O ARG A 22 2.840 -4.059 4.937 1.00 0.00 O ATOM 275 CB ARG A 22 4.430 -2.373 6.377 1.00 0.00 C ATOM 276 CG ARG A 22 5.428 -1.458 7.066 1.00 0.00 C ATOM 277 CD ARG A 22 6.782 -2.131 7.228 1.00 0.00 C ATOM 278 NE ARG A 22 7.573 -1.521 8.294 1.00 0.00 N ATOM 279 CZ ARG A 22 8.467 -2.185 9.017 1.00 0.00 C ATOM 280 NH1 ARG A 22 8.684 -3.473 8.791 1.00 0.00 N ATOM 281 NH2 ARG A 22 9.148 -1.560 9.970 1.00 0.00 N ATOM 0 H ARG A 22 5.266 -0.738 3.755 1.00 0.00 H new ATOM 0 HA ARG A 22 5.521 -2.790 4.572 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.420 -2.068 6.652 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.567 -3.389 6.746 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.543 -0.542 6.487 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.044 -1.170 8.045 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.637 -3.189 7.445 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.332 -2.070 6.289 1.00 0.00 H new ATOM 0 HE ARG A 22 7.431 -0.531 8.494 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.163 -3.957 8.060 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.372 -3.980 9.348 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.985 -0.569 10.147 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.835 -2.071 10.525 1.00 0.00 H new ATOM 295 N VAL A 23 3.223 -3.080 2.948 1.00 0.00 N ATOM 296 CA VAL A 23 2.204 -3.853 2.248 1.00 0.00 C ATOM 297 C VAL A 23 2.782 -4.529 1.010 1.00 0.00 C ATOM 298 O VAL A 23 3.605 -3.949 0.301 1.00 0.00 O ATOM 299 CB VAL A 23 1.017 -2.966 1.828 1.00 0.00 C ATOM 300 CG1 VAL A 23 -0.051 -3.797 1.134 1.00 0.00 C ATOM 301 CG2 VAL A 23 0.440 -2.242 3.035 1.00 0.00 C ATOM 0 H VAL A 23 3.724 -2.414 2.361 1.00 0.00 H new ATOM 0 HA VAL A 23 1.851 -4.615 2.943 1.00 0.00 H new ATOM 0 HB VAL A 23 1.377 -2.218 1.122 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.882 -3.153 0.845 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.372 -4.265 0.245 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.410 -4.569 1.814 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.398 -1.620 2.720 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.095 -2.972 3.767 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.209 -1.614 3.485 1.00 0.00 H new ATOM 311 N GLN A 24 2.346 -5.758 0.755 1.00 0.00 N ATOM 312 CA GLN A 24 2.820 -6.514 -0.398 1.00 0.00 C ATOM 313 C GLN A 24 2.940 -5.616 -1.625 1.00 0.00 C ATOM 314 O GLN A 24 1.936 -5.226 -2.222 1.00 0.00 O ATOM 315 CB GLN A 24 1.876 -7.680 -0.694 1.00 0.00 C ATOM 316 CG GLN A 24 1.998 -8.828 0.295 1.00 0.00 C ATOM 317 CD GLN A 24 1.860 -8.375 1.735 1.00 0.00 C ATOM 318 OE1 GLN A 24 2.800 -8.479 2.523 1.00 0.00 O ATOM 319 NE2 GLN A 24 0.684 -7.867 2.086 1.00 0.00 N ATOM 0 H GLN A 24 1.665 -6.252 1.332 1.00 0.00 H new ATOM 0 HA GLN A 24 3.808 -6.908 -0.161 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.849 -7.315 -0.689 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.077 -8.054 -1.698 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.232 -9.573 0.077 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.964 -9.316 0.162 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.068 -7.800 1.400 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.533 -7.544 3.042 1.00 0.00 H new ATOM 328 N VAL A 25 4.174 -5.291 -1.997 1.00 0.00 N ATOM 329 CA VAL A 25 4.424 -4.440 -3.154 1.00 0.00 C ATOM 330 C VAL A 25 3.593 -4.883 -4.353 1.00 0.00 C ATOM 331 O VAL A 25 3.132 -4.057 -5.140 1.00 0.00 O ATOM 332 CB VAL A 25 5.914 -4.449 -3.545 1.00 0.00 C ATOM 333 CG1 VAL A 25 6.410 -5.875 -3.730 1.00 0.00 C ATOM 334 CG2 VAL A 25 6.138 -3.630 -4.807 1.00 0.00 C ATOM 0 H VAL A 25 5.016 -5.604 -1.514 1.00 0.00 H new ATOM 0 HA VAL A 25 4.136 -3.428 -2.870 1.00 0.00 H new ATOM 0 HB VAL A 25 6.486 -3.993 -2.737 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.464 -5.861 -4.006 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.286 -6.427 -2.798 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.835 -6.361 -4.519 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.196 -3.647 -5.069 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.555 -4.054 -5.624 1.00 0.00 H new ATOM 0 HG23 VAL A 25 5.824 -2.601 -4.633 1.00 0.00 H new ATOM 344 N MET A 26 3.405 -6.192 -4.484 1.00 0.00 N ATOM 345 CA MET A 26 2.627 -6.745 -5.587 1.00 0.00 C ATOM 346 C MET A 26 1.179 -6.270 -5.522 1.00 0.00 C ATOM 347 O MET A 26 0.555 -6.009 -6.551 1.00 0.00 O ATOM 348 CB MET A 26 2.677 -8.273 -5.558 1.00 0.00 C ATOM 349 CG MET A 26 3.976 -8.849 -6.098 1.00 0.00 C ATOM 350 SD MET A 26 3.828 -9.416 -7.804 1.00 0.00 S ATOM 351 CE MET A 26 4.260 -7.924 -8.695 1.00 0.00 C ATOM 0 H MET A 26 3.780 -6.889 -3.841 1.00 0.00 H new ATOM 0 HA MET A 26 3.065 -6.392 -6.521 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.537 -8.614 -4.532 1.00 0.00 H new ATOM 0 HB3 MET A 26 1.844 -8.667 -6.141 1.00 0.00 H new ATOM 0 HG2 MET A 26 4.758 -8.092 -6.037 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.289 -9.682 -5.468 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.492 -8.173 -9.731 1.00 0.00 H new ATOM 0 HE2 MET A 26 3.421 -7.228 -8.668 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.130 -7.461 -8.230 1.00 0.00 H new ATOM 361 N ASP A 27 0.651 -6.161 -4.308 1.00 0.00 N ATOM 362 CA ASP A 27 -0.724 -5.717 -4.110 1.00 0.00 C ATOM 363 C ASP A 27 -0.769 -4.239 -3.735 1.00 0.00 C ATOM 364 O ASP A 27 0.257 -3.636 -3.423 1.00 0.00 O ATOM 365 CB ASP A 27 -1.400 -6.553 -3.021 1.00 0.00 C ATOM 366 CG ASP A 27 -1.437 -8.029 -3.364 1.00 0.00 C ATOM 367 OD1 ASP A 27 -2.399 -8.458 -4.035 1.00 0.00 O ATOM 368 OD2 ASP A 27 -0.505 -8.756 -2.960 1.00 0.00 O ATOM 0 H ASP A 27 1.154 -6.374 -3.446 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.262 -5.852 -5.048 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.869 -6.415 -2.079 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.417 -6.193 -2.869 1.00 0.00 H new ATOM 373 N ALA A 28 -1.965 -3.661 -3.769 1.00 0.00 N ATOM 374 CA ALA A 28 -2.144 -2.255 -3.433 1.00 0.00 C ATOM 375 C ALA A 28 -1.891 -2.008 -1.949 1.00 0.00 C ATOM 376 O ALA A 28 -2.117 -2.887 -1.116 1.00 0.00 O ATOM 377 CB ALA A 28 -3.543 -1.794 -3.815 1.00 0.00 C ATOM 0 H ALA A 28 -2.825 -4.146 -4.026 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.415 -1.677 -4.001 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.662 -0.741 -3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.689 -1.924 -4.887 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.281 -2.385 -3.274 1.00 0.00 H new ATOM 383 N CYS A 29 -1.421 -0.809 -1.625 1.00 0.00 N ATOM 384 CA CYS A 29 -1.136 -0.447 -0.242 1.00 0.00 C ATOM 385 C CYS A 29 -2.425 -0.317 0.563 1.00 0.00 C ATOM 386 O CYS A 29 -3.522 -0.303 0.003 1.00 0.00 O ATOM 387 CB CYS A 29 -0.353 0.867 -0.188 1.00 0.00 C ATOM 388 SG CYS A 29 -1.250 2.296 -0.874 1.00 0.00 S ATOM 0 H CYS A 29 -1.229 -0.071 -2.302 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.532 -1.241 0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.092 1.079 0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.582 0.743 -0.734 1.00 0.00 H new ATOM 393 N LEU A 30 -2.286 -0.222 1.881 1.00 0.00 N ATOM 394 CA LEU A 30 -3.439 -0.093 2.765 1.00 0.00 C ATOM 395 C LEU A 30 -4.165 1.227 2.525 1.00 0.00 C ATOM 396 O LEU A 30 -5.299 1.412 2.965 1.00 0.00 O ATOM 397 CB LEU A 30 -2.999 -0.188 4.227 1.00 0.00 C ATOM 398 CG LEU A 30 -2.927 -1.596 4.817 1.00 0.00 C ATOM 399 CD1 LEU A 30 -2.225 -1.575 6.166 1.00 0.00 C ATOM 400 CD2 LEU A 30 -4.322 -2.191 4.949 1.00 0.00 C ATOM 0 H LEU A 30 -1.386 -0.232 2.361 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.127 -0.909 2.545 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.016 0.274 4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.687 0.403 4.832 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.348 -2.224 4.139 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.183 -2.586 6.570 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.212 -1.191 6.043 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.776 -0.932 6.853 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.251 -3.194 5.371 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.925 -1.563 5.605 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.790 -2.243 3.966 1.00 0.00 H new ATOM 412 N ARG A 31 -3.503 2.140 1.821 1.00 0.00 N ATOM 413 CA ARG A 31 -4.085 3.442 1.521 1.00 0.00 C ATOM 414 C ARG A 31 -4.933 3.380 0.254 1.00 0.00 C ATOM 415 O ARG A 31 -5.925 4.096 0.122 1.00 0.00 O ATOM 416 CB ARG A 31 -2.984 4.492 1.360 1.00 0.00 C ATOM 417 CG ARG A 31 -2.088 4.627 2.580 1.00 0.00 C ATOM 418 CD ARG A 31 -2.873 5.078 3.801 1.00 0.00 C ATOM 419 NE ARG A 31 -3.361 6.448 3.663 1.00 0.00 N ATOM 420 CZ ARG A 31 -2.573 7.516 3.707 1.00 0.00 C ATOM 421 NH1 ARG A 31 -1.267 7.374 3.884 1.00 0.00 N ATOM 422 NH2 ARG A 31 -3.092 8.730 3.573 1.00 0.00 N ATOM 0 H ARG A 31 -2.564 2.002 1.448 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.728 3.725 2.354 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.371 4.234 0.496 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.443 5.458 1.148 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.608 3.671 2.788 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.294 5.344 2.372 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.717 4.407 3.957 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.240 5.006 4.686 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.361 6.592 3.525 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.865 6.442 3.987 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.664 8.196 3.917 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.096 8.843 3.436 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.486 9.550 3.607 1.00 0.00 H new ATOM 436 N CYS A 32 -4.534 2.519 -0.677 1.00 0.00 N ATOM 437 CA CYS A 32 -5.255 2.363 -1.934 1.00 0.00 C ATOM 438 C CYS A 32 -6.324 1.280 -1.817 1.00 0.00 C ATOM 439 O CYS A 32 -7.405 1.398 -2.393 1.00 0.00 O ATOM 440 CB CYS A 32 -4.283 2.016 -3.064 1.00 0.00 C ATOM 441 SG CYS A 32 -3.243 3.410 -3.604 1.00 0.00 S ATOM 0 H CYS A 32 -3.715 1.919 -0.584 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.745 3.309 -2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.638 1.201 -2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.852 1.649 -3.918 1.00 0.00 H new ATOM 446 N GLN A 33 -6.012 0.227 -1.068 1.00 0.00 N ATOM 447 CA GLN A 33 -6.946 -0.877 -0.877 1.00 0.00 C ATOM 448 C GLN A 33 -8.199 -0.408 -0.144 1.00 0.00 C ATOM 449 O GLN A 33 -9.300 -0.894 -0.404 1.00 0.00 O ATOM 450 CB GLN A 33 -6.277 -2.009 -0.095 1.00 0.00 C ATOM 451 CG GLN A 33 -5.209 -2.746 -0.887 1.00 0.00 C ATOM 452 CD GLN A 33 -4.978 -4.157 -0.382 1.00 0.00 C ATOM 453 OE1 GLN A 33 -5.824 -5.036 -0.552 1.00 0.00 O ATOM 454 NE2 GLN A 33 -3.829 -4.381 0.243 1.00 0.00 N ATOM 0 H GLN A 33 -5.121 0.115 -0.584 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.239 -1.247 -1.860 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -5.829 -1.599 0.810 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -7.039 -2.721 0.221 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.501 -2.783 -1.937 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.274 -2.188 -0.836 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.157 -3.623 0.362 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.618 -5.311 0.605 1.00 0.00 H new ATOM 463 N ALA A 34 -8.024 0.537 0.773 1.00 0.00 N ATOM 464 CA ALA A 34 -9.141 1.072 1.542 1.00 0.00 C ATOM 465 C ALA A 34 -9.844 2.191 0.782 1.00 0.00 C ATOM 466 O ALA A 34 -11.065 2.328 0.853 1.00 0.00 O ATOM 467 CB ALA A 34 -8.658 1.572 2.896 1.00 0.00 C ATOM 0 H ALA A 34 -7.119 0.948 1.002 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.860 0.268 1.700 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -9.502 1.969 3.460 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.208 0.747 3.449 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.917 2.358 2.750 1.00 0.00 H new ATOM 473 N GLU A 35 -9.066 2.988 0.057 1.00 0.00 N ATOM 474 CA GLU A 35 -9.617 4.097 -0.714 1.00 0.00 C ATOM 475 C GLU A 35 -10.182 3.606 -2.044 1.00 0.00 C ATOM 476 O GLU A 35 -10.805 4.366 -2.783 1.00 0.00 O ATOM 477 CB GLU A 35 -8.542 5.157 -0.964 1.00 0.00 C ATOM 478 CG GLU A 35 -8.216 5.994 0.261 1.00 0.00 C ATOM 479 CD GLU A 35 -7.384 7.217 -0.072 1.00 0.00 C ATOM 480 OE1 GLU A 35 -6.688 7.198 -1.109 1.00 0.00 O ATOM 481 OE2 GLU A 35 -7.430 8.195 0.704 1.00 0.00 O ATOM 0 H GLU A 35 -8.053 2.887 -0.013 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.427 4.541 -0.136 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.633 4.666 -1.310 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.873 5.816 -1.766 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.144 6.309 0.738 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.679 5.380 0.984 1.00 0.00 H new ATOM 488 N ASN A 36 -9.958 2.330 -2.341 1.00 0.00 N ATOM 489 CA ASN A 36 -10.444 1.737 -3.582 1.00 0.00 C ATOM 490 C ASN A 36 -9.764 2.373 -4.790 1.00 0.00 C ATOM 491 O ASN A 36 -10.406 2.650 -5.804 1.00 0.00 O ATOM 492 CB ASN A 36 -11.961 1.902 -3.690 1.00 0.00 C ATOM 493 CG ASN A 36 -12.606 0.793 -4.499 1.00 0.00 C ATOM 494 OD1 ASN A 36 -13.333 -0.087 -3.821 1.00 0.00 O flip ATOM 495 ND2 ASN A 36 -12.453 0.730 -5.719 1.00 0.00 N flip ATOM 0 H ASN A 36 -9.443 1.687 -1.740 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.201 0.674 -3.568 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -12.394 1.918 -2.690 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -12.187 2.863 -4.151 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -11.885 1.429 -6.199 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -12.894 -0.021 -6.250 1.00 0.00 H new ATOM 502 N LYS A 37 -8.460 2.603 -4.676 1.00 0.00 N ATOM 503 CA LYS A 37 -7.691 3.204 -5.759 1.00 0.00 C ATOM 504 C LYS A 37 -6.573 2.272 -6.216 1.00 0.00 C ATOM 505 O LYS A 37 -5.562 2.719 -6.756 1.00 0.00 O ATOM 506 CB LYS A 37 -7.101 4.543 -5.311 1.00 0.00 C ATOM 507 CG LYS A 37 -8.147 5.551 -4.867 1.00 0.00 C ATOM 508 CD LYS A 37 -9.048 5.964 -6.019 1.00 0.00 C ATOM 509 CE LYS A 37 -8.299 6.816 -7.033 1.00 0.00 C ATOM 510 NZ LYS A 37 -9.211 7.373 -8.070 1.00 0.00 N ATOM 0 H LYS A 37 -7.914 2.382 -3.844 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.365 3.373 -6.599 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.406 4.368 -4.490 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.524 4.969 -6.132 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.751 5.122 -4.067 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.654 6.432 -4.456 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.443 5.075 -6.510 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.902 6.521 -5.633 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.793 7.632 -6.518 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.527 6.215 -7.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.663 7.947 -8.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.675 6.594 -8.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.933 7.968 -7.615 1.00 0.00 H new ATOM 524 N GLN A 38 -6.765 0.975 -5.997 1.00 0.00 N ATOM 525 CA GLN A 38 -5.772 -0.020 -6.388 1.00 0.00 C ATOM 526 C GLN A 38 -5.423 0.111 -7.867 1.00 0.00 C ATOM 527 O GLN A 38 -4.250 0.101 -8.240 1.00 0.00 O ATOM 528 CB GLN A 38 -6.290 -1.429 -6.097 1.00 0.00 C ATOM 529 CG GLN A 38 -6.778 -1.616 -4.669 1.00 0.00 C ATOM 530 CD GLN A 38 -7.888 -2.642 -4.561 1.00 0.00 C ATOM 531 OE1 GLN A 38 -7.857 -3.680 -5.223 1.00 0.00 O ATOM 532 NE2 GLN A 38 -8.877 -2.359 -3.722 1.00 0.00 N ATOM 0 H GLN A 38 -7.597 0.589 -5.552 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.869 0.156 -5.804 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.106 -1.656 -6.783 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.495 -2.148 -6.297 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -5.942 -1.923 -4.041 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.133 -0.661 -4.282 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.863 -1.487 -3.193 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.651 -3.013 -3.607 1.00 0.00 H new ATOM 541 N GLU A 39 -6.449 0.233 -8.703 1.00 0.00 N ATOM 542 CA GLU A 39 -6.249 0.365 -10.142 1.00 0.00 C ATOM 543 C GLU A 39 -5.044 1.252 -10.445 1.00 0.00 C ATOM 544 O GLU A 39 -4.285 0.989 -11.378 1.00 0.00 O ATOM 545 CB GLU A 39 -7.501 0.944 -10.802 1.00 0.00 C ATOM 546 CG GLU A 39 -7.845 2.347 -10.331 1.00 0.00 C ATOM 547 CD GLU A 39 -9.100 2.891 -10.985 1.00 0.00 C ATOM 548 OE1 GLU A 39 -9.062 3.173 -12.201 1.00 0.00 O ATOM 549 OE2 GLU A 39 -10.121 3.036 -10.280 1.00 0.00 O ATOM 0 H GLU A 39 -7.426 0.243 -8.410 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.059 -0.628 -10.549 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.358 0.958 -11.883 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.345 0.285 -10.600 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.977 2.341 -9.249 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.010 3.013 -10.546 1.00 0.00 H new ATOM 556 N ASP A 40 -4.877 2.303 -9.650 1.00 0.00 N ATOM 557 CA ASP A 40 -3.765 3.230 -9.832 1.00 0.00 C ATOM 558 C ASP A 40 -2.507 2.711 -9.142 1.00 0.00 C ATOM 559 O ASP A 40 -1.398 2.859 -9.657 1.00 0.00 O ATOM 560 CB ASP A 40 -4.129 4.611 -9.285 1.00 0.00 C ATOM 561 CG ASP A 40 -3.195 5.696 -9.783 1.00 0.00 C ATOM 562 OD1 ASP A 40 -2.832 5.665 -10.978 1.00 0.00 O ATOM 563 OD2 ASP A 40 -2.827 6.576 -8.978 1.00 0.00 O ATOM 0 H ASP A 40 -5.497 2.535 -8.874 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.564 3.313 -10.900 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.151 4.855 -9.574 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.103 4.585 -8.196 1.00 0.00 H new ATOM 568 N CYS A 41 -2.687 2.103 -7.975 1.00 0.00 N ATOM 569 CA CYS A 41 -1.567 1.564 -7.213 1.00 0.00 C ATOM 570 C CYS A 41 -0.772 0.564 -8.048 1.00 0.00 C ATOM 571 O CYS A 41 -1.106 -0.620 -8.104 1.00 0.00 O ATOM 572 CB CYS A 41 -2.071 0.890 -5.934 1.00 0.00 C ATOM 573 SG CYS A 41 -0.876 0.918 -4.559 1.00 0.00 S ATOM 0 H CYS A 41 -3.598 1.971 -7.536 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.910 2.391 -6.946 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.989 1.383 -5.614 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.327 -0.146 -6.158 1.00 0.00 H new ATOM 578 N VAL A 42 0.282 1.049 -8.696 1.00 0.00 N ATOM 579 CA VAL A 42 1.126 0.199 -9.527 1.00 0.00 C ATOM 580 C VAL A 42 2.445 -0.115 -8.830 1.00 0.00 C ATOM 581 O VAL A 42 2.721 0.390 -7.742 1.00 0.00 O ATOM 582 CB VAL A 42 1.421 0.860 -10.887 1.00 0.00 C ATOM 583 CG1 VAL A 42 0.138 1.040 -11.683 1.00 0.00 C ATOM 584 CG2 VAL A 42 2.128 2.192 -10.689 1.00 0.00 C ATOM 0 H VAL A 42 0.572 2.026 -8.662 1.00 0.00 H new ATOM 0 HA VAL A 42 0.577 -0.728 -9.693 1.00 0.00 H new ATOM 0 HB VAL A 42 2.082 0.205 -11.454 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.366 1.508 -12.640 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.323 0.067 -11.856 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.551 1.674 -11.124 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.329 2.645 -11.660 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.494 2.857 -10.102 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.069 2.030 -10.163 1.00 0.00 H new ATOM 594 N VAL A 43 3.258 -0.954 -9.465 1.00 0.00 N ATOM 595 CA VAL A 43 4.550 -1.335 -8.907 1.00 0.00 C ATOM 596 C VAL A 43 5.688 -0.586 -9.592 1.00 0.00 C ATOM 597 O VAL A 43 5.885 -0.707 -10.801 1.00 0.00 O ATOM 598 CB VAL A 43 4.794 -2.850 -9.040 1.00 0.00 C ATOM 599 CG1 VAL A 43 6.169 -3.219 -8.504 1.00 0.00 C ATOM 600 CG2 VAL A 43 3.705 -3.630 -8.319 1.00 0.00 C ATOM 0 H VAL A 43 3.045 -1.382 -10.366 1.00 0.00 H new ATOM 0 HA VAL A 43 4.529 -1.069 -7.850 1.00 0.00 H new ATOM 0 HB VAL A 43 4.760 -3.114 -10.097 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.323 -4.293 -8.606 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.935 -2.687 -9.069 1.00 0.00 H new ATOM 0 HG13 VAL A 43 6.236 -2.942 -7.452 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.893 -4.699 -8.423 1.00 0.00 H new ATOM 0 HG22 VAL A 43 3.705 -3.363 -7.262 1.00 0.00 H new ATOM 0 HG23 VAL A 43 2.735 -3.388 -8.754 1.00 0.00 H new ATOM 610 N VAL A 44 6.434 0.189 -8.812 1.00 0.00 N ATOM 611 CA VAL A 44 7.554 0.957 -9.343 1.00 0.00 C ATOM 612 C VAL A 44 8.886 0.369 -8.892 1.00 0.00 C ATOM 613 O VAL A 44 9.232 0.420 -7.712 1.00 0.00 O ATOM 614 CB VAL A 44 7.481 2.431 -8.903 1.00 0.00 C ATOM 615 CG1 VAL A 44 7.599 2.545 -7.391 1.00 0.00 C ATOM 616 CG2 VAL A 44 8.565 3.246 -9.593 1.00 0.00 C ATOM 0 H VAL A 44 6.283 0.302 -7.810 1.00 0.00 H new ATOM 0 HA VAL A 44 7.487 0.906 -10.430 1.00 0.00 H new ATOM 0 HB VAL A 44 6.511 2.832 -9.198 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.545 3.594 -7.100 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.784 1.995 -6.920 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.553 2.127 -7.068 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.499 4.285 -9.271 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.544 2.846 -9.330 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.429 3.192 -10.673 1.00 0.00 H new ATOM 626 N TRP A 45 9.630 -0.189 -9.840 1.00 0.00 N ATOM 627 CA TRP A 45 10.927 -0.787 -9.541 1.00 0.00 C ATOM 628 C TRP A 45 12.031 0.264 -9.571 1.00 0.00 C ATOM 629 O TRP A 45 11.947 1.245 -10.309 1.00 0.00 O ATOM 630 CB TRP A 45 11.240 -1.902 -10.540 1.00 0.00 C ATOM 631 CG TRP A 45 10.329 -3.086 -10.414 1.00 0.00 C ATOM 632 CD1 TRP A 45 10.528 -4.194 -9.640 1.00 0.00 C ATOM 633 CD2 TRP A 45 9.078 -3.280 -11.082 1.00 0.00 C ATOM 634 NE1 TRP A 45 9.476 -5.065 -9.788 1.00 0.00 N ATOM 635 CE2 TRP A 45 8.573 -4.528 -10.666 1.00 0.00 C ATOM 636 CE3 TRP A 45 8.334 -2.521 -11.989 1.00 0.00 C ATOM 637 CZ2 TRP A 45 7.360 -5.031 -11.128 1.00 0.00 C ATOM 638 CZ3 TRP A 45 7.131 -3.022 -12.448 1.00 0.00 C ATOM 639 CH2 TRP A 45 6.652 -4.267 -12.016 1.00 0.00 C ATOM 0 H TRP A 45 9.358 -0.240 -10.822 1.00 0.00 H new ATOM 0 HA TRP A 45 10.881 -1.210 -8.538 1.00 0.00 H new ATOM 0 HB2 TRP A 45 11.168 -1.504 -11.552 1.00 0.00 H new ATOM 0 HB3 TRP A 45 12.270 -2.229 -10.398 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.386 -4.361 -9.005 1.00 0.00 H new ATOM 0 HE1 TRP A 45 9.383 -5.966 -9.319 1.00 0.00 H new ATOM 0 HE3 TRP A 45 8.693 -1.560 -12.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.991 -5.990 -10.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 6.550 -2.445 -13.152 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.706 -4.630 -12.391 1.00 0.00 H new ATOM 650 N GLY A 46 13.066 0.052 -8.764 1.00 0.00 N ATOM 651 CA GLY A 46 14.172 0.990 -8.714 1.00 0.00 C ATOM 652 C GLY A 46 15.475 0.376 -9.187 1.00 0.00 C ATOM 653 O GLY A 46 15.592 -0.845 -9.289 1.00 0.00 O ATOM 0 H GLY A 46 13.158 -0.753 -8.144 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.937 1.857 -9.332 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.293 1.350 -7.692 1.00 0.00 H new ATOM 657 N GLU A 47 16.457 1.224 -9.477 1.00 0.00 N ATOM 658 CA GLU A 47 17.757 0.756 -9.944 1.00 0.00 C ATOM 659 C GLU A 47 18.390 -0.192 -8.930 1.00 0.00 C ATOM 660 O GLU A 47 19.114 -1.118 -9.297 1.00 0.00 O ATOM 661 CB GLU A 47 18.688 1.943 -10.200 1.00 0.00 C ATOM 662 CG GLU A 47 18.521 2.562 -11.577 1.00 0.00 C ATOM 663 CD GLU A 47 19.367 1.876 -12.632 1.00 0.00 C ATOM 664 OE1 GLU A 47 19.658 0.673 -12.470 1.00 0.00 O ATOM 665 OE2 GLU A 47 19.739 2.544 -13.620 1.00 0.00 O ATOM 0 H GLU A 47 16.377 2.238 -9.397 1.00 0.00 H new ATOM 0 HA GLU A 47 17.606 0.213 -10.877 1.00 0.00 H new ATOM 0 HB2 GLU A 47 18.506 2.706 -9.443 1.00 0.00 H new ATOM 0 HB3 GLU A 47 19.721 1.616 -10.081 1.00 0.00 H new ATOM 0 HG2 GLU A 47 17.472 2.512 -11.869 1.00 0.00 H new ATOM 0 HG3 GLU A 47 18.789 3.618 -11.532 1.00 0.00 H new ATOM 672 N CYS A 48 18.111 0.045 -7.653 1.00 0.00 N ATOM 673 CA CYS A 48 18.653 -0.786 -6.584 1.00 0.00 C ATOM 674 C CYS A 48 18.037 -2.182 -6.616 1.00 0.00 C ATOM 675 O CYS A 48 18.410 -3.054 -5.832 1.00 0.00 O ATOM 676 CB CYS A 48 18.398 -0.135 -5.224 1.00 0.00 C ATOM 677 SG CYS A 48 16.634 0.081 -4.822 1.00 0.00 S ATOM 0 H CYS A 48 17.512 0.806 -7.333 1.00 0.00 H new ATOM 0 HA CYS A 48 19.728 -0.878 -6.739 1.00 0.00 H new ATOM 0 HB2 CYS A 48 18.864 -0.743 -4.449 1.00 0.00 H new ATOM 0 HB3 CYS A 48 18.887 0.839 -5.202 1.00 0.00 H new ATOM 682 N ASN A 49 17.092 -2.386 -7.528 1.00 0.00 N ATOM 683 CA ASN A 49 16.424 -3.675 -7.662 1.00 0.00 C ATOM 684 C ASN A 49 15.421 -3.888 -6.533 1.00 0.00 C ATOM 685 O ASN A 49 15.393 -4.947 -5.905 1.00 0.00 O ATOM 686 CB ASN A 49 17.453 -4.808 -7.666 1.00 0.00 C ATOM 687 CG ASN A 49 16.971 -6.024 -8.433 1.00 0.00 C ATOM 688 OD1 ASN A 49 16.418 -6.959 -7.853 1.00 0.00 O ATOM 689 ND2 ASN A 49 17.180 -6.017 -9.745 1.00 0.00 N ATOM 0 H ASN A 49 16.772 -1.675 -8.185 1.00 0.00 H new ATOM 0 HA ASN A 49 15.884 -3.680 -8.609 1.00 0.00 H new ATOM 0 HB2 ASN A 49 18.383 -4.449 -8.107 1.00 0.00 H new ATOM 0 HB3 ASN A 49 17.677 -5.095 -6.639 1.00 0.00 H new ATOM 0 HD21 ASN A 49 16.878 -6.808 -10.314 1.00 0.00 H new ATOM 0 HD22 ASN A 49 17.642 -5.221 -10.184 1.00 0.00 H new ATOM 696 N HIS A 50 14.599 -2.875 -6.280 1.00 0.00 N ATOM 697 CA HIS A 50 13.593 -2.951 -5.227 1.00 0.00 C ATOM 698 C HIS A 50 12.259 -2.387 -5.708 1.00 0.00 C ATOM 699 O HIS A 50 12.177 -1.232 -6.127 1.00 0.00 O ATOM 700 CB HIS A 50 14.063 -2.191 -3.986 1.00 0.00 C ATOM 701 CG HIS A 50 15.119 -2.913 -3.207 1.00 0.00 C ATOM 702 ND1 HIS A 50 15.965 -2.280 -2.321 1.00 0.00 N ATOM 703 CD2 HIS A 50 15.462 -4.222 -3.182 1.00 0.00 C ATOM 704 CE1 HIS A 50 16.784 -3.168 -1.786 1.00 0.00 C ATOM 705 NE2 HIS A 50 16.499 -4.355 -2.292 1.00 0.00 N ATOM 0 H HIS A 50 14.610 -1.992 -6.790 1.00 0.00 H new ATOM 0 HA HIS A 50 13.452 -4.001 -4.969 1.00 0.00 H new ATOM 0 HB2 HIS A 50 14.449 -1.218 -4.290 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.207 -2.006 -3.337 1.00 0.00 H new ATOM 0 HD2 HIS A 50 15.005 -5.015 -3.756 1.00 0.00 H new ATOM 0 HE1 HIS A 50 17.555 -2.959 -1.059 1.00 0.00 H new ATOM 0 HE2 HIS A 50 16.972 -5.228 -2.059 1.00 0.00 H new ATOM 713 N SER A 51 11.217 -3.210 -5.645 1.00 0.00 N ATOM 714 CA SER A 51 9.888 -2.794 -6.079 1.00 0.00 C ATOM 715 C SER A 51 9.153 -2.068 -4.956 1.00 0.00 C ATOM 716 O SER A 51 9.251 -2.445 -3.788 1.00 0.00 O ATOM 717 CB SER A 51 9.075 -4.007 -6.535 1.00 0.00 C ATOM 718 OG SER A 51 9.113 -5.040 -5.565 1.00 0.00 O ATOM 0 H SER A 51 11.267 -4.168 -5.298 1.00 0.00 H new ATOM 0 HA SER A 51 10.004 -2.107 -6.917 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.042 -3.710 -6.714 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.469 -4.378 -7.481 1.00 0.00 H new ATOM 0 HG SER A 51 8.585 -5.803 -5.879 1.00 0.00 H new ATOM 724 N PHE A 52 8.416 -1.023 -5.320 1.00 0.00 N ATOM 725 CA PHE A 52 7.664 -0.242 -4.344 1.00 0.00 C ATOM 726 C PHE A 52 6.336 0.228 -4.931 1.00 0.00 C ATOM 727 O PHE A 52 6.017 -0.062 -6.085 1.00 0.00 O ATOM 728 CB PHE A 52 8.486 0.964 -3.883 1.00 0.00 C ATOM 729 CG PHE A 52 9.665 0.594 -3.029 1.00 0.00 C ATOM 730 CD1 PHE A 52 9.519 0.418 -1.663 1.00 0.00 C ATOM 731 CD2 PHE A 52 10.919 0.423 -3.593 1.00 0.00 C ATOM 732 CE1 PHE A 52 10.603 0.079 -0.875 1.00 0.00 C ATOM 733 CE2 PHE A 52 12.006 0.083 -2.810 1.00 0.00 C ATOM 734 CZ PHE A 52 11.847 -0.090 -1.449 1.00 0.00 C ATOM 0 H PHE A 52 8.324 -0.698 -6.282 1.00 0.00 H new ATOM 0 HA PHE A 52 7.456 -0.881 -3.486 1.00 0.00 H new ATOM 0 HB2 PHE A 52 8.838 1.510 -4.758 1.00 0.00 H new ATOM 0 HB3 PHE A 52 7.841 1.641 -3.324 1.00 0.00 H new ATOM 0 HD1 PHE A 52 8.548 0.547 -1.209 1.00 0.00 H new ATOM 0 HD2 PHE A 52 11.049 0.557 -4.657 1.00 0.00 H new ATOM 0 HE1 PHE A 52 10.477 -0.054 0.189 1.00 0.00 H new ATOM 0 HE2 PHE A 52 12.978 -0.047 -3.262 1.00 0.00 H new ATOM 0 HZ PHE A 52 12.694 -0.357 -0.835 1.00 0.00 H new ATOM 744 N HIS A 53 5.565 0.954 -4.128 1.00 0.00 N ATOM 745 CA HIS A 53 4.271 1.464 -4.566 1.00 0.00 C ATOM 746 C HIS A 53 4.401 2.888 -5.100 1.00 0.00 C ATOM 747 O HIS A 53 4.572 3.835 -4.334 1.00 0.00 O ATOM 748 CB HIS A 53 3.268 1.429 -3.413 1.00 0.00 C ATOM 749 CG HIS A 53 2.911 0.043 -2.972 1.00 0.00 C ATOM 750 ND1 HIS A 53 2.953 -0.361 -1.654 1.00 0.00 N ATOM 751 CD2 HIS A 53 2.502 -1.034 -3.681 1.00 0.00 C ATOM 752 CE1 HIS A 53 2.587 -1.628 -1.573 1.00 0.00 C ATOM 753 NE2 HIS A 53 2.308 -2.060 -2.789 1.00 0.00 N ATOM 0 H HIS A 53 5.814 1.202 -3.171 1.00 0.00 H new ATOM 0 HA HIS A 53 3.910 0.824 -5.371 1.00 0.00 H new ATOM 0 HB2 HIS A 53 3.682 1.976 -2.566 1.00 0.00 H new ATOM 0 HB3 HIS A 53 2.360 1.950 -3.716 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.355 -1.079 -4.750 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.526 -2.211 -0.666 1.00 0.00 H new ATOM 0 HE2 HIS A 53 1.999 -3.002 -3.027 1.00 0.00 H new ATOM 761 N ASN A 54 4.319 3.030 -6.419 1.00 0.00 N ATOM 762 CA ASN A 54 4.429 4.337 -7.055 1.00 0.00 C ATOM 763 C ASN A 54 3.823 5.424 -6.173 1.00 0.00 C ATOM 764 O ASN A 54 4.343 6.538 -6.096 1.00 0.00 O ATOM 765 CB ASN A 54 3.732 4.325 -8.418 1.00 0.00 C ATOM 766 CG ASN A 54 2.233 4.517 -8.303 1.00 0.00 C ATOM 767 OD1 ASN A 54 1.541 3.495 -7.812 1.00 0.00 O flip ATOM 768 ND2 ASN A 54 1.702 5.572 -8.650 1.00 0.00 N flip ATOM 0 H ASN A 54 4.177 2.256 -7.068 1.00 0.00 H new ATOM 0 HA ASN A 54 5.487 4.556 -7.197 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.150 5.114 -9.043 1.00 0.00 H new ATOM 0 HB3 ASN A 54 3.937 3.379 -8.919 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.272 6.332 -9.022 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.692 5.687 -8.565 1.00 0.00 H new ATOM 775 N CYS A 55 2.722 5.093 -5.507 1.00 0.00 N ATOM 776 CA CYS A 55 2.044 6.040 -4.629 1.00 0.00 C ATOM 777 C CYS A 55 2.865 6.294 -3.368 1.00 0.00 C ATOM 778 O CYS A 55 3.079 7.441 -2.974 1.00 0.00 O ATOM 779 CB CYS A 55 0.658 5.515 -4.251 1.00 0.00 C ATOM 780 SG CYS A 55 0.680 3.910 -3.389 1.00 0.00 S ATOM 0 H CYS A 55 2.280 4.175 -5.558 1.00 0.00 H new ATOM 0 HA CYS A 55 1.934 6.982 -5.167 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.164 6.250 -3.615 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.058 5.421 -5.156 1.00 0.00 H new ATOM 785 N CYS A 56 3.322 5.217 -2.739 1.00 0.00 N ATOM 786 CA CYS A 56 4.119 5.322 -1.522 1.00 0.00 C ATOM 787 C CYS A 56 5.448 6.018 -1.801 1.00 0.00 C ATOM 788 O CYS A 56 5.896 6.858 -1.021 1.00 0.00 O ATOM 789 CB CYS A 56 4.372 3.934 -0.932 1.00 0.00 C ATOM 790 SG CYS A 56 2.864 3.076 -0.375 1.00 0.00 S ATOM 0 H CYS A 56 3.154 4.261 -3.052 1.00 0.00 H new ATOM 0 HA CYS A 56 3.560 5.919 -0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.872 3.319 -1.680 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.056 4.029 -0.088 1.00 0.00 H new ATOM 795 N MET A 57 6.073 5.662 -2.918 1.00 0.00 N ATOM 796 CA MET A 57 7.350 6.253 -3.301 1.00 0.00 C ATOM 797 C MET A 57 7.215 7.760 -3.496 1.00 0.00 C ATOM 798 O MET A 57 7.955 8.542 -2.900 1.00 0.00 O ATOM 799 CB MET A 57 7.872 5.606 -4.585 1.00 0.00 C ATOM 800 CG MET A 57 9.389 5.602 -4.690 1.00 0.00 C ATOM 801 SD MET A 57 10.150 4.297 -3.707 1.00 0.00 S ATOM 802 CE MET A 57 11.286 5.250 -2.702 1.00 0.00 C ATOM 0 H MET A 57 5.716 4.967 -3.574 1.00 0.00 H new ATOM 0 HA MET A 57 8.062 6.071 -2.496 1.00 0.00 H new ATOM 0 HB2 MET A 57 7.510 4.579 -4.638 1.00 0.00 H new ATOM 0 HB3 MET A 57 7.458 6.135 -5.443 1.00 0.00 H new ATOM 0 HG2 MET A 57 9.677 5.479 -5.734 1.00 0.00 H new ATOM 0 HG3 MET A 57 9.774 6.568 -4.364 1.00 0.00 H new ATOM 0 HE1 MET A 57 12.310 4.950 -2.927 1.00 0.00 H new ATOM 0 HE2 MET A 57 11.162 6.311 -2.920 1.00 0.00 H new ATOM 0 HE3 MET A 57 11.078 5.069 -1.647 1.00 0.00 H new ATOM 812 N SER A 58 6.265 8.161 -4.335 1.00 0.00 N ATOM 813 CA SER A 58 6.036 9.574 -4.612 1.00 0.00 C ATOM 814 C SER A 58 5.870 10.362 -3.316 1.00 0.00 C ATOM 815 O SER A 58 6.260 11.527 -3.230 1.00 0.00 O ATOM 816 CB SER A 58 4.795 9.749 -5.490 1.00 0.00 C ATOM 817 OG SER A 58 3.688 9.042 -4.956 1.00 0.00 O ATOM 0 H SER A 58 5.642 7.527 -4.835 1.00 0.00 H new ATOM 0 HA SER A 58 6.906 9.960 -5.143 1.00 0.00 H new ATOM 0 HB2 SER A 58 4.549 10.808 -5.571 1.00 0.00 H new ATOM 0 HB3 SER A 58 5.006 9.393 -6.498 1.00 0.00 H new ATOM 0 HG SER A 58 3.934 8.654 -4.091 1.00 0.00 H new ATOM 823 N LEU A 59 5.290 9.717 -2.310 1.00 0.00 N ATOM 824 CA LEU A 59 5.072 10.356 -1.016 1.00 0.00 C ATOM 825 C LEU A 59 6.299 10.207 -0.122 1.00 0.00 C ATOM 826 O LEU A 59 6.593 11.079 0.696 1.00 0.00 O ATOM 827 CB LEU A 59 3.848 9.752 -0.326 1.00 0.00 C ATOM 828 CG LEU A 59 2.539 9.808 -1.114 1.00 0.00 C ATOM 829 CD1 LEU A 59 1.484 8.931 -0.458 1.00 0.00 C ATOM 830 CD2 LEU A 59 2.046 11.243 -1.228 1.00 0.00 C ATOM 0 H LEU A 59 4.962 8.753 -2.365 1.00 0.00 H new ATOM 0 HA LEU A 59 4.897 11.418 -1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 59 4.064 8.709 -0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 59 3.700 10.267 0.623 1.00 0.00 H new ATOM 0 HG LEU A 59 2.725 9.428 -2.119 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.559 8.983 -1.032 1.00 0.00 H new ATOM 0 HD12 LEU A 59 1.835 7.900 -0.429 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.300 9.281 0.558 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.113 11.264 -1.792 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.876 11.650 -0.231 1.00 0.00 H new ATOM 0 HD23 LEU A 59 2.795 11.845 -1.743 1.00 0.00 H new ATOM 842 N TRP A 60 7.012 9.098 -0.285 1.00 0.00 N ATOM 843 CA TRP A 60 8.209 8.836 0.507 1.00 0.00 C ATOM 844 C TRP A 60 9.344 9.771 0.103 1.00 0.00 C ATOM 845 O TRP A 60 10.145 10.188 0.940 1.00 0.00 O ATOM 846 CB TRP A 60 8.647 7.380 0.340 1.00 0.00 C ATOM 847 CG TRP A 60 10.013 7.104 0.890 1.00 0.00 C ATOM 848 CD1 TRP A 60 11.201 7.207 0.224 1.00 0.00 C ATOM 849 CD2 TRP A 60 10.332 6.678 2.219 1.00 0.00 C ATOM 850 NE1 TRP A 60 12.239 6.871 1.060 1.00 0.00 N ATOM 851 CE2 TRP A 60 11.732 6.543 2.289 1.00 0.00 C ATOM 852 CE3 TRP A 60 9.571 6.400 3.358 1.00 0.00 C ATOM 853 CZ2 TRP A 60 12.384 6.141 3.452 1.00 0.00 C ATOM 854 CZ3 TRP A 60 10.219 6.000 4.511 1.00 0.00 C ATOM 855 CH2 TRP A 60 11.614 5.874 4.552 1.00 0.00 C ATOM 0 H TRP A 60 6.783 8.366 -0.958 1.00 0.00 H new ATOM 0 HA TRP A 60 7.969 9.018 1.555 1.00 0.00 H new ATOM 0 HB2 TRP A 60 7.925 6.732 0.837 1.00 0.00 H new ATOM 0 HB3 TRP A 60 8.631 7.122 -0.719 1.00 0.00 H new ATOM 0 HD1 TRP A 60 11.309 7.508 -0.808 1.00 0.00 H new ATOM 0 HE1 TRP A 60 13.227 6.867 0.806 1.00 0.00 H new ATOM 0 HE3 TRP A 60 8.495 6.496 3.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 13.459 6.043 3.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 9.640 5.781 5.396 1.00 0.00 H new ATOM 0 HH2 TRP A 60 12.091 5.560 5.469 1.00 0.00 H new ATOM 866 N VAL A 61 9.407 10.098 -1.184 1.00 0.00 N ATOM 867 CA VAL A 61 10.443 10.985 -1.697 1.00 0.00 C ATOM 868 C VAL A 61 10.303 12.388 -1.117 1.00 0.00 C ATOM 869 O VAL A 61 11.274 13.141 -1.043 1.00 0.00 O ATOM 870 CB VAL A 61 10.398 11.070 -3.235 1.00 0.00 C ATOM 871 CG1 VAL A 61 10.823 9.749 -3.856 1.00 0.00 C ATOM 872 CG2 VAL A 61 9.006 11.467 -3.705 1.00 0.00 C ATOM 0 H VAL A 61 8.752 9.762 -1.890 1.00 0.00 H new ATOM 0 HA VAL A 61 11.400 10.563 -1.391 1.00 0.00 H new ATOM 0 HB VAL A 61 11.100 11.838 -3.560 1.00 0.00 H new ATOM 0 HG11 VAL A 61 10.785 9.829 -4.942 1.00 0.00 H new ATOM 0 HG12 VAL A 61 11.840 9.511 -3.545 1.00 0.00 H new ATOM 0 HG13 VAL A 61 10.149 8.958 -3.526 1.00 0.00 H new ATOM 0 HG21 VAL A 61 8.992 11.523 -4.793 1.00 0.00 H new ATOM 0 HG22 VAL A 61 8.283 10.723 -3.370 1.00 0.00 H new ATOM 0 HG23 VAL A 61 8.745 12.440 -3.289 1.00 0.00 H new ATOM 882 N LYS A 62 9.088 12.733 -0.705 1.00 0.00 N ATOM 883 CA LYS A 62 8.819 14.045 -0.129 1.00 0.00 C ATOM 884 C LYS A 62 9.703 14.296 1.089 1.00 0.00 C ATOM 885 O LYS A 62 10.231 15.393 1.268 1.00 0.00 O ATOM 886 CB LYS A 62 7.345 14.159 0.266 1.00 0.00 C ATOM 887 CG LYS A 62 6.407 14.297 -0.921 1.00 0.00 C ATOM 888 CD LYS A 62 5.218 15.185 -0.592 1.00 0.00 C ATOM 889 CE LYS A 62 4.129 14.411 0.134 1.00 0.00 C ATOM 890 NZ LYS A 62 4.352 14.388 1.606 1.00 0.00 N ATOM 0 H LYS A 62 8.273 12.122 -0.759 1.00 0.00 H new ATOM 0 HA LYS A 62 9.046 14.799 -0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 62 7.062 13.277 0.841 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.218 15.021 0.921 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.950 14.714 -1.769 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.053 13.311 -1.223 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.546 16.020 0.027 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.814 15.609 -1.511 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.160 14.861 -0.079 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.096 13.389 -0.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.382 13.403 1.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.254 14.856 1.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.576 14.890 2.083 1.00 0.00 H new ATOM 904 N GLN A 63 9.859 13.272 1.922 1.00 0.00 N ATOM 905 CA GLN A 63 10.680 13.383 3.122 1.00 0.00 C ATOM 906 C GLN A 63 12.056 12.764 2.899 1.00 0.00 C ATOM 907 O GLN A 63 13.071 13.316 3.324 1.00 0.00 O ATOM 908 CB GLN A 63 9.987 12.702 4.304 1.00 0.00 C ATOM 909 CG GLN A 63 8.596 13.245 4.589 1.00 0.00 C ATOM 910 CD GLN A 63 8.163 13.015 6.024 1.00 0.00 C ATOM 911 OE1 GLN A 63 8.522 13.776 6.923 1.00 0.00 O ATOM 912 NE2 GLN A 63 7.386 11.961 6.246 1.00 0.00 N ATOM 0 H GLN A 63 9.428 12.357 1.788 1.00 0.00 H new ATOM 0 HA GLN A 63 10.810 14.442 3.347 1.00 0.00 H new ATOM 0 HB2 GLN A 63 9.917 11.632 4.106 1.00 0.00 H new ATOM 0 HB3 GLN A 63 10.604 12.822 5.194 1.00 0.00 H new ATOM 0 HG2 GLN A 63 8.576 14.313 4.374 1.00 0.00 H new ATOM 0 HG3 GLN A 63 7.880 12.771 3.917 1.00 0.00 H new ATOM 0 HE21 GLN A 63 7.113 11.357 5.471 1.00 0.00 H new ATOM 0 HE22 GLN A 63 7.063 11.756 7.191 1.00 0.00 H new ATOM 921 N ASN A 64 12.082 11.616 2.232 1.00 0.00 N ATOM 922 CA ASN A 64 13.335 10.922 1.953 1.00 0.00 C ATOM 923 C ASN A 64 13.362 10.404 0.518 1.00 0.00 C ATOM 924 O ASN A 64 12.563 9.549 0.141 1.00 0.00 O ATOM 925 CB ASN A 64 13.526 9.760 2.930 1.00 0.00 C ATOM 926 CG ASN A 64 13.761 10.232 4.352 1.00 0.00 C ATOM 927 OD1 ASN A 64 13.324 11.317 4.737 1.00 0.00 O ATOM 928 ND2 ASN A 64 14.454 9.418 5.139 1.00 0.00 N ATOM 0 H ASN A 64 11.251 11.146 1.874 1.00 0.00 H new ATOM 0 HA ASN A 64 14.152 11.633 2.079 1.00 0.00 H new ATOM 0 HB2 ASN A 64 12.645 9.119 2.904 1.00 0.00 H new ATOM 0 HB3 ASN A 64 14.372 9.153 2.607 1.00 0.00 H new ATOM 0 HD21 ASN A 64 14.644 9.682 6.106 1.00 0.00 H new ATOM 0 HD22 ASN A 64 14.797 8.528 4.777 1.00 0.00 H new ATOM 935 N ASN A 65 14.290 10.929 -0.276 1.00 0.00 N ATOM 936 CA ASN A 65 14.422 10.520 -1.670 1.00 0.00 C ATOM 937 C ASN A 65 15.421 9.375 -1.808 1.00 0.00 C ATOM 938 O ASN A 65 16.240 9.360 -2.727 1.00 0.00 O ATOM 939 CB ASN A 65 14.865 11.705 -2.531 1.00 0.00 C ATOM 940 CG ASN A 65 16.226 12.237 -2.126 1.00 0.00 C ATOM 941 OD1 ASN A 65 16.256 13.050 -1.076 1.00 0.00 O flip ATOM 942 ND2 ASN A 65 17.240 11.920 -2.749 1.00 0.00 N flip ATOM 0 H ASN A 65 14.961 11.637 0.022 1.00 0.00 H new ATOM 0 HA ASN A 65 13.448 10.173 -2.015 1.00 0.00 H new ATOM 0 HB2 ASN A 65 14.894 11.400 -3.577 1.00 0.00 H new ATOM 0 HB3 ASN A 65 14.128 12.504 -2.452 1.00 0.00 H new ATOM 0 HD21 ASN A 65 17.171 11.292 -3.550 1.00 0.00 H new ATOM 0 HD22 ASN A 65 18.149 12.285 -2.464 1.00 0.00 H new ATOM 949 N ARG A 66 15.346 8.418 -0.890 1.00 0.00 N ATOM 950 CA ARG A 66 16.243 7.269 -0.909 1.00 0.00 C ATOM 951 C ARG A 66 15.498 5.991 -0.534 1.00 0.00 C ATOM 952 O ARG A 66 14.696 5.979 0.400 1.00 0.00 O ATOM 953 CB ARG A 66 17.412 7.491 0.053 1.00 0.00 C ATOM 954 CG ARG A 66 18.253 8.712 -0.283 1.00 0.00 C ATOM 955 CD ARG A 66 19.125 9.128 0.891 1.00 0.00 C ATOM 956 NE ARG A 66 19.485 10.542 0.832 1.00 0.00 N ATOM 957 CZ ARG A 66 19.770 11.274 1.904 1.00 0.00 C ATOM 958 NH1 ARG A 66 19.738 10.727 3.111 1.00 0.00 N ATOM 959 NH2 ARG A 66 20.089 12.555 1.768 1.00 0.00 N ATOM 0 H ARG A 66 14.673 8.415 -0.123 1.00 0.00 H new ATOM 0 HA ARG A 66 16.630 7.160 -1.922 1.00 0.00 H new ATOM 0 HB2 ARG A 66 17.023 7.595 1.066 1.00 0.00 H new ATOM 0 HB3 ARG A 66 18.050 6.607 0.046 1.00 0.00 H new ATOM 0 HG2 ARG A 66 18.882 8.495 -1.146 1.00 0.00 H new ATOM 0 HG3 ARG A 66 17.600 9.539 -0.564 1.00 0.00 H new ATOM 0 HD2 ARG A 66 18.597 8.927 1.823 1.00 0.00 H new ATOM 0 HD3 ARG A 66 20.032 8.523 0.901 1.00 0.00 H new ATOM 0 HE ARG A 66 19.520 10.993 -0.082 1.00 0.00 H new ATOM 0 HH11 ARG A 66 19.494 9.742 3.218 1.00 0.00 H new ATOM 0 HH12 ARG A 66 19.957 11.291 3.932 1.00 0.00 H new ATOM 0 HH21 ARG A 66 20.116 12.978 0.840 1.00 0.00 H new ATOM 0 HH22 ARG A 66 20.308 13.116 2.591 1.00 0.00 H new ATOM 973 N CYS A 67 15.769 4.917 -1.269 1.00 0.00 N ATOM 974 CA CYS A 67 15.124 3.634 -1.015 1.00 0.00 C ATOM 975 C CYS A 67 15.154 3.295 0.472 1.00 0.00 C ATOM 976 O CYS A 67 16.213 3.212 1.095 1.00 0.00 O ATOM 977 CB CYS A 67 15.813 2.527 -1.816 1.00 0.00 C ATOM 978 SG CYS A 67 14.906 0.948 -1.833 1.00 0.00 S ATOM 0 H CYS A 67 16.431 4.910 -2.045 1.00 0.00 H new ATOM 0 HA CYS A 67 14.084 3.709 -1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 67 15.949 2.867 -2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 67 16.807 2.358 -1.402 1.00 0.00 H new ATOM 983 N PRO A 68 13.963 3.095 1.057 1.00 0.00 N ATOM 984 CA PRO A 68 13.826 2.761 2.478 1.00 0.00 C ATOM 985 C PRO A 68 14.328 1.356 2.795 1.00 0.00 C ATOM 986 O PRO A 68 14.191 0.876 3.921 1.00 0.00 O ATOM 987 CB PRO A 68 12.317 2.857 2.720 1.00 0.00 C ATOM 988 CG PRO A 68 11.703 2.609 1.386 1.00 0.00 C ATOM 989 CD PRO A 68 12.661 3.178 0.376 1.00 0.00 C ATOM 0 HA PRO A 68 14.417 3.423 3.111 1.00 0.00 H new ATOM 0 HB2 PRO A 68 11.986 2.120 3.451 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.040 3.837 3.107 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.549 1.543 1.220 1.00 0.00 H new ATOM 0 HG3 PRO A 68 10.727 3.088 1.311 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.655 2.605 -0.551 1.00 0.00 H new ATOM 0 HD3 PRO A 68 12.408 4.206 0.117 1.00 0.00 H new ATOM 997 N LEU A 69 14.910 0.702 1.796 1.00 0.00 N ATOM 998 CA LEU A 69 15.433 -0.649 1.968 1.00 0.00 C ATOM 999 C LEU A 69 16.958 -0.646 1.961 1.00 0.00 C ATOM 1000 O LEU A 69 17.595 -1.268 2.813 1.00 0.00 O ATOM 1001 CB LEU A 69 14.908 -1.565 0.862 1.00 0.00 C ATOM 1002 CG LEU A 69 13.435 -1.964 0.963 1.00 0.00 C ATOM 1003 CD1 LEU A 69 12.990 -2.685 -0.300 1.00 0.00 C ATOM 1004 CD2 LEU A 69 13.202 -2.836 2.187 1.00 0.00 C ATOM 0 H LEU A 69 15.032 1.085 0.859 1.00 0.00 H new ATOM 0 HA LEU A 69 15.093 -1.024 2.933 1.00 0.00 H new ATOM 0 HB2 LEU A 69 15.065 -1.070 -0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 69 15.510 -2.474 0.854 1.00 0.00 H new ATOM 0 HG LEU A 69 12.839 -1.058 1.069 1.00 0.00 H new ATOM 0 HD11 LEU A 69 11.939 -2.961 -0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 69 13.120 -2.027 -1.159 1.00 0.00 H new ATOM 0 HD13 LEU A 69 13.591 -3.584 -0.437 1.00 0.00 H new ATOM 0 HD21 LEU A 69 12.149 -3.110 2.243 1.00 0.00 H new ATOM 0 HD22 LEU A 69 13.809 -3.738 2.112 1.00 0.00 H new ATOM 0 HD23 LEU A 69 13.482 -2.285 3.085 1.00 0.00 H new ATOM 1016 N CYS A 70 17.540 0.058 0.996 1.00 0.00 N ATOM 1017 CA CYS A 70 18.990 0.144 0.879 1.00 0.00 C ATOM 1018 C CYS A 70 19.449 1.599 0.854 1.00 0.00 C ATOM 1019 O CYS A 70 20.556 1.903 0.410 1.00 0.00 O ATOM 1020 CB CYS A 70 19.464 -0.574 -0.387 1.00 0.00 C ATOM 1021 SG CYS A 70 18.692 0.037 -1.920 1.00 0.00 S ATOM 0 H CYS A 70 17.028 0.578 0.283 1.00 0.00 H new ATOM 0 HA CYS A 70 19.429 -0.342 1.750 1.00 0.00 H new ATOM 0 HB2 CYS A 70 20.546 -0.467 -0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 70 19.256 -1.639 -0.287 1.00 0.00 H new ATOM 1026 N GLN A 71 18.590 2.493 1.333 1.00 0.00 N ATOM 1027 CA GLN A 71 18.907 3.916 1.365 1.00 0.00 C ATOM 1028 C GLN A 71 19.833 4.293 0.214 1.00 0.00 C ATOM 1029 O GLN A 71 20.773 5.068 0.390 1.00 0.00 O ATOM 1030 CB GLN A 71 19.557 4.285 2.700 1.00 0.00 C ATOM 1031 CG GLN A 71 20.598 3.281 3.168 1.00 0.00 C ATOM 1032 CD GLN A 71 20.007 2.193 4.043 1.00 0.00 C ATOM 1033 OE1 GLN A 71 18.695 2.011 3.957 1.00 0.00 O flip ATOM 1034 NE2 GLN A 71 20.722 1.523 4.789 1.00 0.00 N flip ATOM 0 H GLN A 71 17.670 2.257 1.704 1.00 0.00 H new ATOM 0 HA GLN A 71 17.976 4.473 1.256 1.00 0.00 H new ATOM 0 HB2 GLN A 71 20.025 5.265 2.608 1.00 0.00 H new ATOM 0 HB3 GLN A 71 18.781 4.372 3.461 1.00 0.00 H new ATOM 0 HG2 GLN A 71 21.074 2.825 2.300 1.00 0.00 H new ATOM 0 HG3 GLN A 71 21.378 3.803 3.722 1.00 0.00 H new ATOM 0 HE21 GLN A 71 21.727 1.696 4.824 1.00 0.00 H new ATOM 0 HE22 GLN A 71 20.310 0.795 5.372 1.00 0.00 H new ATOM 1043 N GLN A 72 19.562 3.739 -0.963 1.00 0.00 N ATOM 1044 CA GLN A 72 20.372 4.017 -2.143 1.00 0.00 C ATOM 1045 C GLN A 72 19.694 5.049 -3.038 1.00 0.00 C ATOM 1046 O GLN A 72 18.471 5.191 -3.023 1.00 0.00 O ATOM 1047 CB GLN A 72 20.624 2.730 -2.930 1.00 0.00 C ATOM 1048 CG GLN A 72 21.693 1.841 -2.315 1.00 0.00 C ATOM 1049 CD GLN A 72 22.355 0.934 -3.333 1.00 0.00 C ATOM 1050 OE1 GLN A 72 21.696 0.392 -4.221 1.00 0.00 O ATOM 1051 NE2 GLN A 72 23.666 0.764 -3.210 1.00 0.00 N ATOM 0 H GLN A 72 18.788 3.095 -1.125 1.00 0.00 H new ATOM 0 HA GLN A 72 21.327 4.423 -1.809 1.00 0.00 H new ATOM 0 HB2 GLN A 72 19.692 2.169 -3.000 1.00 0.00 H new ATOM 0 HB3 GLN A 72 20.918 2.988 -3.947 1.00 0.00 H new ATOM 0 HG2 GLN A 72 22.452 2.465 -1.843 1.00 0.00 H new ATOM 0 HG3 GLN A 72 21.246 1.233 -1.529 1.00 0.00 H new ATOM 0 HE21 GLN A 72 24.173 1.233 -2.459 1.00 0.00 H new ATOM 0 HE22 GLN A 72 24.166 0.165 -3.867 1.00 0.00 H new ATOM 1060 N ASP A 73 20.495 5.767 -3.817 1.00 0.00 N ATOM 1061 CA ASP A 73 19.972 6.786 -4.720 1.00 0.00 C ATOM 1062 C ASP A 73 18.752 6.268 -5.476 1.00 0.00 C ATOM 1063 O ASP A 73 18.882 5.573 -6.483 1.00 0.00 O ATOM 1064 CB ASP A 73 21.052 7.224 -5.710 1.00 0.00 C ATOM 1065 CG ASP A 73 21.866 6.056 -6.233 1.00 0.00 C ATOM 1066 OD1 ASP A 73 21.398 5.381 -7.175 1.00 0.00 O ATOM 1067 OD2 ASP A 73 22.970 5.817 -5.702 1.00 0.00 O ATOM 0 H ASP A 73 21.509 5.662 -3.842 1.00 0.00 H new ATOM 0 HA ASP A 73 19.669 7.645 -4.121 1.00 0.00 H new ATOM 0 HB2 ASP A 73 20.585 7.741 -6.548 1.00 0.00 H new ATOM 0 HB3 ASP A 73 21.717 7.939 -5.225 1.00 0.00 H new ATOM 1072 N TRP A 74 17.568 6.611 -4.981 1.00 0.00 N ATOM 1073 CA TRP A 74 16.324 6.180 -5.609 1.00 0.00 C ATOM 1074 C TRP A 74 16.269 6.621 -7.068 1.00 0.00 C ATOM 1075 O TRP A 74 16.247 7.815 -7.365 1.00 0.00 O ATOM 1076 CB TRP A 74 15.122 6.742 -4.848 1.00 0.00 C ATOM 1077 CG TRP A 74 13.804 6.297 -5.406 1.00 0.00 C ATOM 1078 CD1 TRP A 74 12.791 7.096 -5.850 1.00 0.00 C ATOM 1079 CD2 TRP A 74 13.358 4.947 -5.576 1.00 0.00 C ATOM 1080 NE1 TRP A 74 11.741 6.325 -6.287 1.00 0.00 N ATOM 1081 CE2 TRP A 74 12.064 5.003 -6.130 1.00 0.00 C ATOM 1082 CE3 TRP A 74 13.926 3.697 -5.317 1.00 0.00 C ATOM 1083 CZ2 TRP A 74 11.331 3.857 -6.427 1.00 0.00 C ATOM 1084 CZ3 TRP A 74 13.197 2.560 -5.611 1.00 0.00 C ATOM 1085 CH2 TRP A 74 11.911 2.646 -6.162 1.00 0.00 C ATOM 0 H TRP A 74 17.443 7.186 -4.148 1.00 0.00 H new ATOM 0 HA TRP A 74 16.289 5.091 -5.576 1.00 0.00 H new ATOM 0 HB2 TRP A 74 15.188 6.437 -3.804 1.00 0.00 H new ATOM 0 HB3 TRP A 74 15.167 7.831 -4.866 1.00 0.00 H new ATOM 0 HD1 TRP A 74 12.811 8.176 -5.857 1.00 0.00 H new ATOM 0 HE1 TRP A 74 10.863 6.680 -6.667 1.00 0.00 H new ATOM 0 HE3 TRP A 74 14.917 3.621 -4.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 74 10.340 3.921 -6.851 1.00 0.00 H new ATOM 0 HZ3 TRP A 74 13.626 1.589 -5.413 1.00 0.00 H new ATOM 0 HH2 TRP A 74 11.367 1.739 -6.382 1.00 0.00 H new ATOM 1096 N VAL A 75 16.246 5.650 -7.975 1.00 0.00 N ATOM 1097 CA VAL A 75 16.192 5.939 -9.403 1.00 0.00 C ATOM 1098 C VAL A 75 15.126 5.096 -10.094 1.00 0.00 C ATOM 1099 O VAL A 75 15.352 3.929 -10.414 1.00 0.00 O ATOM 1100 CB VAL A 75 17.551 5.682 -10.080 1.00 0.00 C ATOM 1101 CG1 VAL A 75 17.456 5.924 -11.578 1.00 0.00 C ATOM 1102 CG2 VAL A 75 18.629 6.557 -9.457 1.00 0.00 C ATOM 0 H VAL A 75 16.264 4.656 -7.746 1.00 0.00 H new ATOM 0 HA VAL A 75 15.939 6.994 -9.503 1.00 0.00 H new ATOM 0 HB VAL A 75 17.825 4.639 -9.922 1.00 0.00 H new ATOM 0 HG11 VAL A 75 18.426 5.737 -12.039 1.00 0.00 H new ATOM 0 HG12 VAL A 75 16.714 5.252 -12.009 1.00 0.00 H new ATOM 0 HG13 VAL A 75 17.160 6.957 -11.762 1.00 0.00 H new ATOM 0 HG21 VAL A 75 19.583 6.363 -9.947 1.00 0.00 H new ATOM 0 HG22 VAL A 75 18.363 7.607 -9.583 1.00 0.00 H new ATOM 0 HG23 VAL A 75 18.714 6.329 -8.394 1.00 0.00 H new ATOM 1112 N VAL A 76 13.961 5.696 -10.323 1.00 0.00 N ATOM 1113 CA VAL A 76 12.859 5.002 -10.978 1.00 0.00 C ATOM 1114 C VAL A 76 13.325 4.315 -12.257 1.00 0.00 C ATOM 1115 O VAL A 76 13.522 4.963 -13.284 1.00 0.00 O ATOM 1116 CB VAL A 76 11.709 5.968 -11.317 1.00 0.00 C ATOM 1117 CG1 VAL A 76 10.597 5.238 -12.053 1.00 0.00 C ATOM 1118 CG2 VAL A 76 11.179 6.629 -10.053 1.00 0.00 C ATOM 0 H VAL A 76 13.757 6.661 -10.064 1.00 0.00 H new ATOM 0 HA VAL A 76 12.497 4.251 -10.276 1.00 0.00 H new ATOM 0 HB VAL A 76 12.095 6.748 -11.974 1.00 0.00 H new ATOM 0 HG11 VAL A 76 9.793 5.937 -12.284 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.989 4.817 -12.979 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.210 4.436 -11.425 1.00 0.00 H new ATOM 0 HG21 VAL A 76 10.367 7.309 -10.311 1.00 0.00 H new ATOM 0 HG22 VAL A 76 10.809 5.864 -9.370 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.981 7.188 -9.571 1.00 0.00 H new ATOM 1128 N GLN A 77 13.499 2.999 -12.186 1.00 0.00 N ATOM 1129 CA GLN A 77 13.942 2.224 -13.339 1.00 0.00 C ATOM 1130 C GLN A 77 12.785 1.966 -14.298 1.00 0.00 C ATOM 1131 O GLN A 77 12.845 2.336 -15.471 1.00 0.00 O ATOM 1132 CB GLN A 77 14.549 0.896 -12.884 1.00 0.00 C ATOM 1133 CG GLN A 77 14.971 -0.005 -14.034 1.00 0.00 C ATOM 1134 CD GLN A 77 16.071 -0.973 -13.643 1.00 0.00 C ATOM 1135 OE1 GLN A 77 17.119 -1.033 -14.287 1.00 0.00 O ATOM 1136 NE2 GLN A 77 15.837 -1.738 -12.583 1.00 0.00 N ATOM 0 H GLN A 77 13.340 2.448 -11.343 1.00 0.00 H new ATOM 0 HA GLN A 77 14.703 2.802 -13.864 1.00 0.00 H new ATOM 0 HB2 GLN A 77 15.416 1.099 -12.255 1.00 0.00 H new ATOM 0 HB3 GLN A 77 13.823 0.367 -12.266 1.00 0.00 H new ATOM 0 HG2 GLN A 77 14.106 -0.567 -14.387 1.00 0.00 H new ATOM 0 HG3 GLN A 77 15.312 0.610 -14.866 1.00 0.00 H new ATOM 0 HE21 GLN A 77 14.954 -1.655 -12.079 1.00 0.00 H new ATOM 0 HE22 GLN A 77 16.540 -2.409 -12.273 1.00 0.00 H new ATOM 1145 N ARG A 78 11.734 1.330 -13.793 1.00 0.00 N ATOM 1146 CA ARG A 78 10.564 1.022 -14.606 1.00 0.00 C ATOM 1147 C ARG A 78 9.304 0.967 -13.747 1.00 0.00 C ATOM 1148 O ARG A 78 9.376 0.758 -12.535 1.00 0.00 O ATOM 1149 CB ARG A 78 10.758 -0.311 -15.331 1.00 0.00 C ATOM 1150 CG ARG A 78 10.893 -1.500 -14.394 1.00 0.00 C ATOM 1151 CD ARG A 78 11.341 -2.748 -15.139 1.00 0.00 C ATOM 1152 NE ARG A 78 10.989 -3.970 -14.422 1.00 0.00 N ATOM 1153 CZ ARG A 78 10.849 -5.153 -15.010 1.00 0.00 C ATOM 1154 NH1 ARG A 78 11.031 -5.273 -16.318 1.00 0.00 N ATOM 1155 NH2 ARG A 78 10.526 -6.220 -14.289 1.00 0.00 N ATOM 0 H ARG A 78 11.668 1.018 -12.824 1.00 0.00 H new ATOM 0 HA ARG A 78 10.446 1.816 -15.344 1.00 0.00 H new ATOM 0 HB2 ARG A 78 9.912 -0.479 -15.998 1.00 0.00 H new ATOM 0 HB3 ARG A 78 11.649 -0.249 -15.956 1.00 0.00 H new ATOM 0 HG2 ARG A 78 11.612 -1.266 -13.609 1.00 0.00 H new ATOM 0 HG3 ARG A 78 9.937 -1.690 -13.905 1.00 0.00 H new ATOM 0 HD2 ARG A 78 10.883 -2.764 -16.128 1.00 0.00 H new ATOM 0 HD3 ARG A 78 12.420 -2.713 -15.288 1.00 0.00 H new ATOM 0 HE ARG A 78 10.843 -3.912 -13.414 1.00 0.00 H new ATOM 0 HH11 ARG A 78 11.279 -4.456 -16.875 1.00 0.00 H new ATOM 0 HH12 ARG A 78 10.923 -6.183 -16.767 1.00 0.00 H new ATOM 0 HH21 ARG A 78 10.385 -6.132 -13.283 1.00 0.00 H new ATOM 0 HH22 ARG A 78 10.419 -7.128 -14.741 1.00 0.00 H new ATOM 1169 N ILE A 79 8.152 1.156 -14.382 1.00 0.00 N ATOM 1170 CA ILE A 79 6.877 1.128 -13.676 1.00 0.00 C ATOM 1171 C ILE A 79 5.865 0.250 -14.404 1.00 0.00 C ATOM 1172 O ILE A 79 5.891 0.140 -15.629 1.00 0.00 O ATOM 1173 CB ILE A 79 6.291 2.543 -13.515 1.00 0.00 C ATOM 1174 CG1 ILE A 79 7.276 3.444 -12.768 1.00 0.00 C ATOM 1175 CG2 ILE A 79 4.958 2.484 -12.784 1.00 0.00 C ATOM 1176 CD1 ILE A 79 6.948 4.917 -12.876 1.00 0.00 C ATOM 0 H ILE A 79 8.076 1.330 -15.384 1.00 0.00 H new ATOM 0 HA ILE A 79 7.072 0.711 -12.688 1.00 0.00 H new ATOM 0 HB ILE A 79 6.121 2.965 -14.505 1.00 0.00 H new ATOM 0 HG12 ILE A 79 7.290 3.159 -11.716 1.00 0.00 H new ATOM 0 HG13 ILE A 79 8.279 3.274 -13.158 1.00 0.00 H new ATOM 0 HG21 ILE A 79 4.556 3.492 -12.678 1.00 0.00 H new ATOM 0 HG22 ILE A 79 4.258 1.872 -13.353 1.00 0.00 H new ATOM 0 HG23 ILE A 79 5.104 2.046 -11.797 1.00 0.00 H new ATOM 0 HD11 ILE A 79 7.688 5.496 -12.323 1.00 0.00 H new ATOM 0 HD12 ILE A 79 6.962 5.217 -13.924 1.00 0.00 H new ATOM 0 HD13 ILE A 79 5.958 5.101 -12.459 1.00 0.00 H new ATOM 1188 N GLY A 80 4.973 -0.373 -13.640 1.00 0.00 N ATOM 1189 CA GLY A 80 3.963 -1.232 -14.230 1.00 0.00 C ATOM 1190 C GLY A 80 3.786 -2.529 -13.466 1.00 0.00 C ATOM 1191 O GLY A 80 4.474 -2.773 -12.474 1.00 0.00 O ATOM 0 H GLY A 80 4.932 -0.298 -12.624 1.00 0.00 H new ATOM 0 HA2 GLY A 80 3.012 -0.700 -14.262 1.00 0.00 H new ATOM 0 HA3 GLY A 80 4.238 -1.456 -15.261 1.00 0.00 H new ATOM 1195 N LYS A 81 2.860 -3.364 -13.925 1.00 0.00 N ATOM 1196 CA LYS A 81 2.593 -4.643 -13.279 1.00 0.00 C ATOM 1197 C LYS A 81 2.983 -5.804 -14.188 1.00 0.00 C ATOM 1198 O LYS A 81 2.715 -5.745 -15.387 1.00 0.00 O ATOM 1199 CB LYS A 81 1.113 -4.749 -12.903 1.00 0.00 C ATOM 1200 CG LYS A 81 0.699 -3.806 -11.788 1.00 0.00 C ATOM 1201 CD LYS A 81 0.386 -2.417 -12.320 1.00 0.00 C ATOM 1202 CE LYS A 81 -0.949 -2.387 -13.047 1.00 0.00 C ATOM 1203 NZ LYS A 81 -2.094 -2.576 -12.113 1.00 0.00 N ATOM 0 H LYS A 81 2.281 -3.177 -14.744 1.00 0.00 H new ATOM 0 HA LYS A 81 3.196 -4.697 -12.373 1.00 0.00 H new ATOM 0 HB2 LYS A 81 0.507 -4.543 -13.785 1.00 0.00 H new ATOM 0 HB3 LYS A 81 0.896 -5.773 -12.600 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -0.177 -4.207 -11.277 1.00 0.00 H new ATOM 0 HG3 LYS A 81 1.498 -3.742 -11.049 1.00 0.00 H new ATOM 0 HD2 LYS A 81 0.368 -1.705 -11.494 1.00 0.00 H new ATOM 0 HD3 LYS A 81 1.178 -2.099 -12.998 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -1.058 -1.435 -13.567 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -0.967 -3.169 -13.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -2.971 -2.253 -12.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -2.181 -3.583 -11.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -1.930 -2.024 -11.247 1.00 0.00 H new TER 1217 LYS A 81 HETATM 1218 ZN ZN A 201 3.409 0.918 -0.199 1.00 0.00 ZN HETATM 1219 ZN ZN A 401 -1.111 2.704 -3.085 1.00 0.00 ZN HETATM 1220 ZN ZN A 601 16.663 -0.527 -2.507 1.00 0.00 ZN