USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=15 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 Set 1.1: A 15 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 17 THR OG1 : rot 180:sc= 0 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 42:sc= 0.519 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 5:sc= 0.161 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 24 GLN : amide:sc= -2.43! C(o=-2.4!,f=-2.5!) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0.3 X(o=0.3,f=-0.046) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -1.91! C(o=-1.9!,f=-6.7!) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.0899 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.93 F(o=-3.7!,f=-0.93) USER MOD Single : A 57 MET CE :methyl 138:sc= -1.2 (180deg=-3.05!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0105) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 64 ASN : amide:sc= -1.87 X(o=-1.9,f=-2.4) USER MOD Single : A 65 ASN :FLIP amide:sc= 0.0255 F(o=-1.5!,f=0.025) USER MOD Single : A 71 GLN :FLIP amide:sc= -0.857 F(o=-3.9!,f=-0.86) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=-0.00029) USER MOD Single : A 77 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.081) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.884 -29.746 -10.089 1.00 0.00 N ATOM 2 CA GLY A 1 8.082 -28.603 -9.695 1.00 0.00 C ATOM 3 C GLY A 1 7.939 -28.485 -8.191 1.00 0.00 C ATOM 4 O GLY A 1 8.901 -28.691 -7.451 1.00 0.00 O ATOM 0 H1 GLY A 1 8.951 -29.782 -11.126 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.837 -29.658 -9.683 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.439 -30.619 -9.741 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.536 -27.693 -10.086 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.093 -28.685 -10.145 1.00 0.00 H new ATOM 8 N SER A 2 6.735 -28.151 -7.737 1.00 0.00 N ATOM 9 CA SER A 2 6.471 -28.000 -6.310 1.00 0.00 C ATOM 10 C SER A 2 5.887 -29.284 -5.728 1.00 0.00 C ATOM 11 O SER A 2 4.680 -29.513 -5.788 1.00 0.00 O ATOM 12 CB SER A 2 5.510 -26.834 -6.069 1.00 0.00 C ATOM 13 OG SER A 2 5.029 -26.838 -4.736 1.00 0.00 O ATOM 0 H SER A 2 5.927 -27.980 -8.336 1.00 0.00 H new ATOM 0 HA SER A 2 7.417 -27.792 -5.810 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.018 -25.891 -6.273 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.671 -26.900 -6.762 1.00 0.00 H new ATOM 0 HG SER A 2 4.418 -26.083 -4.606 1.00 0.00 H new ATOM 19 N SER A 3 6.755 -30.118 -5.163 1.00 0.00 N ATOM 20 CA SER A 3 6.328 -31.381 -4.572 1.00 0.00 C ATOM 21 C SER A 3 6.115 -31.232 -3.069 1.00 0.00 C ATOM 22 O SER A 3 7.071 -31.214 -2.294 1.00 0.00 O ATOM 23 CB SER A 3 7.363 -32.473 -4.847 1.00 0.00 C ATOM 24 OG SER A 3 8.651 -32.077 -4.406 1.00 0.00 O ATOM 0 H SER A 3 7.758 -29.942 -5.102 1.00 0.00 H new ATOM 0 HA SER A 3 5.380 -31.666 -5.029 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.069 -33.393 -4.342 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.392 -32.691 -5.915 1.00 0.00 H new ATOM 0 HG SER A 3 8.576 -31.626 -3.539 1.00 0.00 H new ATOM 30 N GLY A 4 4.853 -31.128 -2.663 1.00 0.00 N ATOM 31 CA GLY A 4 4.536 -30.982 -1.255 1.00 0.00 C ATOM 32 C GLY A 4 4.617 -29.542 -0.788 1.00 0.00 C ATOM 33 O GLY A 4 5.695 -28.948 -0.769 1.00 0.00 O ATOM 0 H GLY A 4 4.045 -31.142 -3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.532 -31.365 -1.070 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.222 -31.591 -0.666 1.00 0.00 H new ATOM 37 N SER A 5 3.473 -28.979 -0.411 1.00 0.00 N ATOM 38 CA SER A 5 3.418 -27.597 0.053 1.00 0.00 C ATOM 39 C SER A 5 3.346 -27.538 1.575 1.00 0.00 C ATOM 40 O SER A 5 2.595 -26.744 2.141 1.00 0.00 O ATOM 41 CB SER A 5 2.211 -26.881 -0.555 1.00 0.00 C ATOM 42 OG SER A 5 0.996 -27.432 -0.076 1.00 0.00 O ATOM 0 H SER A 5 2.573 -29.458 -0.418 1.00 0.00 H new ATOM 0 HA SER A 5 4.330 -27.094 -0.270 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.253 -25.819 -0.311 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.247 -26.960 -1.642 1.00 0.00 H new ATOM 0 HG SER A 5 0.240 -26.956 -0.478 1.00 0.00 H new ATOM 48 N SER A 6 4.132 -28.385 2.232 1.00 0.00 N ATOM 49 CA SER A 6 4.155 -28.432 3.690 1.00 0.00 C ATOM 50 C SER A 6 5.539 -28.824 4.199 1.00 0.00 C ATOM 51 O SER A 6 5.991 -29.950 3.997 1.00 0.00 O ATOM 52 CB SER A 6 3.110 -29.424 4.205 1.00 0.00 C ATOM 53 OG SER A 6 1.797 -28.931 4.006 1.00 0.00 O ATOM 0 H SER A 6 4.761 -29.048 1.778 1.00 0.00 H new ATOM 0 HA SER A 6 3.917 -27.437 4.065 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.225 -30.378 3.691 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.274 -29.612 5.266 1.00 0.00 H new ATOM 0 HG SER A 6 1.836 -28.085 3.513 1.00 0.00 H new ATOM 59 N GLY A 7 6.207 -27.884 4.861 1.00 0.00 N ATOM 60 CA GLY A 7 7.532 -28.149 5.389 1.00 0.00 C ATOM 61 C GLY A 7 8.614 -27.387 4.650 1.00 0.00 C ATOM 62 O GLY A 7 9.131 -26.389 5.151 1.00 0.00 O ATOM 0 H GLY A 7 5.854 -26.944 5.041 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.559 -27.880 6.445 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.737 -29.218 5.327 1.00 0.00 H new ATOM 66 N MET A 8 8.957 -27.858 3.456 1.00 0.00 N ATOM 67 CA MET A 8 9.985 -27.213 2.647 1.00 0.00 C ATOM 68 C MET A 8 9.407 -26.030 1.875 1.00 0.00 C ATOM 69 O MET A 8 8.887 -26.193 0.771 1.00 0.00 O ATOM 70 CB MET A 8 10.604 -28.218 1.674 1.00 0.00 C ATOM 71 CG MET A 8 11.289 -29.388 2.362 1.00 0.00 C ATOM 72 SD MET A 8 11.929 -30.603 1.195 1.00 0.00 S ATOM 73 CE MET A 8 12.318 -31.960 2.297 1.00 0.00 C ATOM 0 H MET A 8 8.539 -28.683 3.027 1.00 0.00 H new ATOM 0 HA MET A 8 10.760 -26.843 3.318 1.00 0.00 H new ATOM 0 HB2 MET A 8 9.825 -28.600 1.015 1.00 0.00 H new ATOM 0 HB3 MET A 8 11.329 -27.702 1.044 1.00 0.00 H new ATOM 0 HG2 MET A 8 12.108 -29.014 2.977 1.00 0.00 H new ATOM 0 HG3 MET A 8 10.582 -29.874 3.034 1.00 0.00 H new ATOM 0 HE1 MET A 8 12.726 -32.791 1.721 1.00 0.00 H new ATOM 0 HE2 MET A 8 13.053 -31.633 3.032 1.00 0.00 H new ATOM 0 HE3 MET A 8 11.412 -32.284 2.810 1.00 0.00 H new ATOM 83 N TRP A 9 9.502 -24.843 2.463 1.00 0.00 N ATOM 84 CA TRP A 9 8.988 -23.634 1.830 1.00 0.00 C ATOM 85 C TRP A 9 9.768 -23.311 0.560 1.00 0.00 C ATOM 86 O TRP A 9 10.990 -23.448 0.519 1.00 0.00 O ATOM 87 CB TRP A 9 9.061 -22.455 2.801 1.00 0.00 C ATOM 88 CG TRP A 9 8.335 -22.701 4.089 1.00 0.00 C ATOM 89 CD1 TRP A 9 8.734 -23.512 5.113 1.00 0.00 C ATOM 90 CD2 TRP A 9 7.083 -22.133 4.490 1.00 0.00 C ATOM 91 NE1 TRP A 9 7.806 -23.482 6.126 1.00 0.00 N ATOM 92 CE2 TRP A 9 6.784 -22.643 5.768 1.00 0.00 C ATOM 93 CE3 TRP A 9 6.187 -21.242 3.894 1.00 0.00 C ATOM 94 CZ2 TRP A 9 5.627 -22.291 6.458 1.00 0.00 C ATOM 95 CZ3 TRP A 9 5.039 -20.894 4.579 1.00 0.00 C ATOM 96 CH2 TRP A 9 4.767 -21.417 5.851 1.00 0.00 C ATOM 0 H TRP A 9 9.930 -24.692 3.376 1.00 0.00 H new ATOM 0 HA TRP A 9 7.947 -23.810 1.560 1.00 0.00 H new ATOM 0 HB2 TRP A 9 10.107 -22.236 3.018 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.643 -21.571 2.320 1.00 0.00 H new ATOM 0 HD1 TRP A 9 9.645 -24.092 5.125 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.868 -24.000 7.002 1.00 0.00 H new ATOM 0 HE3 TRP A 9 6.388 -20.833 2.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 5.416 -22.694 7.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.339 -20.207 4.127 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.861 -21.124 6.361 1.00 0.00 H new ATOM 107 N SER A 10 9.053 -22.881 -0.475 1.00 0.00 N ATOM 108 CA SER A 10 9.678 -22.542 -1.748 1.00 0.00 C ATOM 109 C SER A 10 10.010 -21.054 -1.811 1.00 0.00 C ATOM 110 O SER A 10 9.794 -20.402 -2.832 1.00 0.00 O ATOM 111 CB SER A 10 8.757 -22.920 -2.910 1.00 0.00 C ATOM 112 OG SER A 10 9.504 -23.221 -4.076 1.00 0.00 O ATOM 0 H SER A 10 8.040 -22.759 -0.457 1.00 0.00 H new ATOM 0 HA SER A 10 10.606 -23.108 -1.831 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.149 -23.781 -2.631 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.071 -22.099 -3.116 1.00 0.00 H new ATOM 0 HG SER A 10 8.893 -23.461 -4.803 1.00 0.00 H new ATOM 118 N TRP A 11 10.536 -20.525 -0.712 1.00 0.00 N ATOM 119 CA TRP A 11 10.898 -19.114 -0.641 1.00 0.00 C ATOM 120 C TRP A 11 12.023 -18.791 -1.618 1.00 0.00 C ATOM 121 O TRP A 11 13.149 -19.264 -1.461 1.00 0.00 O ATOM 122 CB TRP A 11 11.320 -18.746 0.782 1.00 0.00 C ATOM 123 CG TRP A 11 12.325 -17.635 0.835 1.00 0.00 C ATOM 124 CD1 TRP A 11 13.685 -17.759 0.818 1.00 0.00 C ATOM 125 CD2 TRP A 11 12.048 -16.232 0.915 1.00 0.00 C ATOM 126 NE1 TRP A 11 14.271 -16.517 0.883 1.00 0.00 N ATOM 127 CE2 TRP A 11 13.288 -15.564 0.942 1.00 0.00 C ATOM 128 CE3 TRP A 11 10.875 -15.476 0.964 1.00 0.00 C ATOM 129 CZ2 TRP A 11 13.385 -14.177 1.017 1.00 0.00 C ATOM 130 CZ3 TRP A 11 10.972 -14.099 1.039 1.00 0.00 C ATOM 131 CH2 TRP A 11 12.220 -13.462 1.064 1.00 0.00 C ATOM 0 H TRP A 11 10.721 -21.052 0.142 1.00 0.00 H new ATOM 0 HA TRP A 11 10.023 -18.525 -0.917 1.00 0.00 H new ATOM 0 HB2 TRP A 11 10.437 -18.455 1.351 1.00 0.00 H new ATOM 0 HB3 TRP A 11 11.737 -19.627 1.269 1.00 0.00 H new ATOM 0 HD1 TRP A 11 14.221 -18.695 0.762 1.00 0.00 H new ATOM 0 HE1 TRP A 11 15.275 -16.335 0.887 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.909 -15.959 0.944 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 14.345 -13.684 1.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 10.071 -13.504 1.079 1.00 0.00 H new ATOM 0 HH2 TRP A 11 12.263 -12.384 1.122 1.00 0.00 H new ATOM 142 N ASP A 12 11.712 -17.984 -2.626 1.00 0.00 N ATOM 143 CA ASP A 12 12.698 -17.596 -3.628 1.00 0.00 C ATOM 144 C ASP A 12 12.897 -16.084 -3.639 1.00 0.00 C ATOM 145 O ASP A 12 12.962 -15.463 -4.700 1.00 0.00 O ATOM 146 CB ASP A 12 12.263 -18.076 -5.014 1.00 0.00 C ATOM 147 CG ASP A 12 12.282 -19.587 -5.136 1.00 0.00 C ATOM 148 OD1 ASP A 12 13.346 -20.190 -4.883 1.00 0.00 O ATOM 149 OD2 ASP A 12 11.232 -20.167 -5.483 1.00 0.00 O ATOM 0 H ASP A 12 10.784 -17.585 -2.771 1.00 0.00 H new ATOM 0 HA ASP A 12 13.647 -18.066 -3.370 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.258 -17.710 -5.223 1.00 0.00 H new ATOM 0 HB3 ASP A 12 12.922 -17.645 -5.768 1.00 0.00 H new ATOM 154 N VAL A 13 12.991 -15.496 -2.450 1.00 0.00 N ATOM 155 CA VAL A 13 13.183 -14.056 -2.322 1.00 0.00 C ATOM 156 C VAL A 13 12.455 -13.305 -3.431 1.00 0.00 C ATOM 157 O VAL A 13 12.989 -12.355 -4.004 1.00 0.00 O ATOM 158 CB VAL A 13 14.677 -13.683 -2.359 1.00 0.00 C ATOM 159 CG1 VAL A 13 15.432 -14.393 -1.245 1.00 0.00 C ATOM 160 CG2 VAL A 13 15.276 -14.017 -3.717 1.00 0.00 C ATOM 0 H VAL A 13 12.937 -15.995 -1.562 1.00 0.00 H new ATOM 0 HA VAL A 13 12.768 -13.766 -1.357 1.00 0.00 H new ATOM 0 HB VAL A 13 14.770 -12.608 -2.201 1.00 0.00 H new ATOM 0 HG11 VAL A 13 16.486 -14.118 -1.287 1.00 0.00 H new ATOM 0 HG12 VAL A 13 15.018 -14.099 -0.280 1.00 0.00 H new ATOM 0 HG13 VAL A 13 15.334 -15.471 -1.369 1.00 0.00 H new ATOM 0 HG21 VAL A 13 16.332 -13.747 -3.725 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.173 -15.085 -3.907 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.753 -13.458 -4.493 1.00 0.00 H new ATOM 170 N GLU A 14 11.234 -13.737 -3.729 1.00 0.00 N ATOM 171 CA GLU A 14 10.433 -13.104 -4.771 1.00 0.00 C ATOM 172 C GLU A 14 9.388 -12.173 -4.163 1.00 0.00 C ATOM 173 O GLU A 14 8.370 -11.874 -4.788 1.00 0.00 O ATOM 174 CB GLU A 14 9.747 -14.165 -5.633 1.00 0.00 C ATOM 175 CG GLU A 14 9.523 -13.729 -7.071 1.00 0.00 C ATOM 176 CD GLU A 14 9.127 -14.880 -7.975 1.00 0.00 C ATOM 177 OE1 GLU A 14 8.591 -15.882 -7.458 1.00 0.00 O ATOM 178 OE2 GLU A 14 9.352 -14.779 -9.199 1.00 0.00 O ATOM 0 H GLU A 14 10.778 -14.522 -3.264 1.00 0.00 H new ATOM 0 HA GLU A 14 11.100 -12.513 -5.398 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.351 -15.072 -5.627 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.786 -14.419 -5.185 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.745 -12.966 -7.098 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.434 -13.269 -7.453 1.00 0.00 H new ATOM 185 N CYS A 15 9.646 -11.720 -2.942 1.00 0.00 N ATOM 186 CA CYS A 15 8.728 -10.824 -2.248 1.00 0.00 C ATOM 187 C CYS A 15 9.453 -9.577 -1.754 1.00 0.00 C ATOM 188 O CYS A 15 10.433 -9.668 -1.014 1.00 0.00 O ATOM 189 CB CYS A 15 8.070 -11.546 -1.071 1.00 0.00 C ATOM 190 SG CYS A 15 6.541 -10.774 -0.493 1.00 0.00 S ATOM 0 H CYS A 15 10.484 -11.958 -2.411 1.00 0.00 H new ATOM 0 HA CYS A 15 7.957 -10.517 -2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.857 -12.575 -1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.778 -11.589 -0.243 1.00 0.00 H new ATOM 0 HG CYS A 15 6.059 -11.458 0.502 1.00 0.00 H new ATOM 196 N ASP A 16 8.967 -8.413 -2.170 1.00 0.00 N ATOM 197 CA ASP A 16 9.569 -7.146 -1.771 1.00 0.00 C ATOM 198 C ASP A 16 8.541 -6.245 -1.094 1.00 0.00 C ATOM 199 O ASP A 16 8.433 -5.060 -1.411 1.00 0.00 O ATOM 200 CB ASP A 16 10.167 -6.435 -2.986 1.00 0.00 C ATOM 201 CG ASP A 16 11.242 -5.437 -2.603 1.00 0.00 C ATOM 202 OD1 ASP A 16 12.293 -5.868 -2.083 1.00 0.00 O ATOM 203 OD2 ASP A 16 11.032 -4.226 -2.821 1.00 0.00 O ATOM 0 H ASP A 16 8.158 -8.320 -2.784 1.00 0.00 H new ATOM 0 HA ASP A 16 10.365 -7.360 -1.057 1.00 0.00 H new ATOM 0 HB2 ASP A 16 10.589 -7.176 -3.665 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.374 -5.920 -3.528 1.00 0.00 H new ATOM 208 N THR A 17 7.787 -6.814 -0.159 1.00 0.00 N ATOM 209 CA THR A 17 6.766 -6.064 0.561 1.00 0.00 C ATOM 210 C THR A 17 7.195 -4.616 0.774 1.00 0.00 C ATOM 211 O THR A 17 8.219 -4.348 1.403 1.00 0.00 O ATOM 212 CB THR A 17 6.459 -6.702 1.929 1.00 0.00 C ATOM 213 OG1 THR A 17 5.735 -7.924 1.748 1.00 0.00 O ATOM 214 CG2 THR A 17 5.652 -5.753 2.801 1.00 0.00 C ATOM 0 H THR A 17 7.864 -7.793 0.117 1.00 0.00 H new ATOM 0 HA THR A 17 5.866 -6.088 -0.053 1.00 0.00 H new ATOM 0 HB THR A 17 7.405 -6.911 2.428 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.545 -8.324 2.622 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.448 -6.226 3.761 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.219 -4.836 2.962 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.710 -5.516 2.306 1.00 0.00 H new ATOM 222 N CYS A 18 6.406 -3.687 0.246 1.00 0.00 N ATOM 223 CA CYS A 18 6.703 -2.266 0.378 1.00 0.00 C ATOM 224 C CYS A 18 6.962 -1.897 1.836 1.00 0.00 C ATOM 225 O CYS A 18 6.074 -2.005 2.681 1.00 0.00 O ATOM 226 CB CYS A 18 5.548 -1.428 -0.174 1.00 0.00 C ATOM 227 SG CYS A 18 5.782 0.370 0.003 1.00 0.00 S ATOM 0 H CYS A 18 5.555 -3.893 -0.278 1.00 0.00 H new ATOM 0 HA CYS A 18 7.604 -2.054 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.414 -1.664 -1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.629 -1.716 0.336 1.00 0.00 H new ATOM 232 N ALA A 19 8.184 -1.462 2.122 1.00 0.00 N ATOM 233 CA ALA A 19 8.560 -1.075 3.477 1.00 0.00 C ATOM 234 C ALA A 19 7.909 0.247 3.871 1.00 0.00 C ATOM 235 O ALA A 19 7.543 0.448 5.029 1.00 0.00 O ATOM 236 CB ALA A 19 10.073 -0.976 3.597 1.00 0.00 C ATOM 0 H ALA A 19 8.931 -1.368 1.434 1.00 0.00 H new ATOM 0 HA ALA A 19 8.202 -1.845 4.161 1.00 0.00 H new ATOM 0 HB1 ALA A 19 10.339 -0.686 4.614 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.520 -1.943 3.366 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.445 -0.228 2.897 1.00 0.00 H new ATOM 242 N ILE A 20 7.767 1.143 2.901 1.00 0.00 N ATOM 243 CA ILE A 20 7.160 2.445 3.147 1.00 0.00 C ATOM 244 C ILE A 20 5.865 2.306 3.940 1.00 0.00 C ATOM 245 O ILE A 20 5.644 3.019 4.920 1.00 0.00 O ATOM 246 CB ILE A 20 6.865 3.187 1.830 1.00 0.00 C ATOM 247 CG1 ILE A 20 8.149 3.357 1.016 1.00 0.00 C ATOM 248 CG2 ILE A 20 6.229 4.540 2.115 1.00 0.00 C ATOM 249 CD1 ILE A 20 7.903 3.628 -0.451 1.00 0.00 C ATOM 0 H ILE A 20 8.064 0.991 1.937 1.00 0.00 H new ATOM 0 HA ILE A 20 7.879 3.024 3.727 1.00 0.00 H new ATOM 0 HB ILE A 20 6.163 2.593 1.245 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.730 4.178 1.436 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.754 2.456 1.114 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.027 5.052 1.174 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.295 4.396 2.658 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.909 5.142 2.717 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.857 3.738 -0.966 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.349 2.797 -0.887 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.325 4.546 -0.560 1.00 0.00 H new ATOM 261 N CYS A 21 5.011 1.383 3.512 1.00 0.00 N ATOM 262 CA CYS A 21 3.738 1.148 4.182 1.00 0.00 C ATOM 263 C CYS A 21 3.683 -0.260 4.768 1.00 0.00 C ATOM 264 O CYS A 21 2.734 -0.616 5.466 1.00 0.00 O ATOM 265 CB CYS A 21 2.578 1.350 3.204 1.00 0.00 C ATOM 266 SG CYS A 21 2.604 0.220 1.776 1.00 0.00 S ATOM 0 H CYS A 21 5.178 0.785 2.703 1.00 0.00 H new ATOM 0 HA CYS A 21 3.647 1.866 4.997 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.638 1.219 3.740 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.598 2.378 2.841 1.00 0.00 H new ATOM 271 N ARG A 22 4.708 -1.055 4.479 1.00 0.00 N ATOM 272 CA ARG A 22 4.777 -2.424 4.977 1.00 0.00 C ATOM 273 C ARG A 22 3.659 -3.276 4.382 1.00 0.00 C ATOM 274 O ARG A 22 3.083 -4.125 5.061 1.00 0.00 O ATOM 275 CB ARG A 22 4.686 -2.439 6.504 1.00 0.00 C ATOM 276 CG ARG A 22 5.759 -1.607 7.186 1.00 0.00 C ATOM 277 CD ARG A 22 7.111 -2.304 7.150 1.00 0.00 C ATOM 278 NE ARG A 22 7.212 -3.355 8.159 1.00 0.00 N ATOM 279 CZ ARG A 22 8.367 -3.831 8.611 1.00 0.00 C ATOM 280 NH1 ARG A 22 9.512 -3.352 8.147 1.00 0.00 N ATOM 281 NH2 ARG A 22 8.377 -4.788 9.530 1.00 0.00 N ATOM 0 H ARG A 22 5.502 -0.775 3.903 1.00 0.00 H new ATOM 0 HA ARG A 22 5.734 -2.847 4.673 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.706 -2.069 6.805 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.759 -3.469 6.854 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.835 -0.637 6.695 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.473 -1.419 8.221 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.271 -2.734 6.161 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.901 -1.571 7.310 1.00 0.00 H new ATOM 0 HE ARG A 22 6.349 -3.745 8.537 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.508 -2.616 7.441 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.397 -3.719 8.496 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.498 -5.159 9.890 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.264 -5.153 9.877 1.00 0.00 H new ATOM 295 N VAL A 23 3.359 -3.042 3.108 1.00 0.00 N ATOM 296 CA VAL A 23 2.311 -3.788 2.421 1.00 0.00 C ATOM 297 C VAL A 23 2.852 -4.465 1.166 1.00 0.00 C ATOM 298 O VAL A 23 3.803 -3.985 0.551 1.00 0.00 O ATOM 299 CB VAL A 23 1.135 -2.873 2.031 1.00 0.00 C ATOM 300 CG1 VAL A 23 0.076 -3.659 1.272 1.00 0.00 C ATOM 301 CG2 VAL A 23 0.540 -2.215 3.266 1.00 0.00 C ATOM 0 H VAL A 23 3.826 -2.342 2.531 1.00 0.00 H new ATOM 0 HA VAL A 23 1.955 -4.548 3.116 1.00 0.00 H new ATOM 0 HB VAL A 23 1.510 -2.088 1.375 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.747 -2.996 1.005 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.514 -4.078 0.366 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.298 -4.467 1.901 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.290 -1.572 2.972 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.179 -2.983 3.949 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.304 -1.617 3.763 1.00 0.00 H new ATOM 311 N GLN A 24 2.237 -5.583 0.793 1.00 0.00 N ATOM 312 CA GLN A 24 2.657 -6.327 -0.389 1.00 0.00 C ATOM 313 C GLN A 24 2.785 -5.404 -1.596 1.00 0.00 C ATOM 314 O GLN A 24 1.785 -4.989 -2.182 1.00 0.00 O ATOM 315 CB GLN A 24 1.662 -7.448 -0.692 1.00 0.00 C ATOM 316 CG GLN A 24 1.652 -8.552 0.353 1.00 0.00 C ATOM 317 CD GLN A 24 1.092 -8.090 1.684 1.00 0.00 C ATOM 318 OE1 GLN A 24 -0.089 -7.759 1.793 1.00 0.00 O ATOM 319 NE2 GLN A 24 1.939 -8.065 2.707 1.00 0.00 N ATOM 0 H GLN A 24 1.447 -5.993 1.292 1.00 0.00 H new ATOM 0 HA GLN A 24 3.634 -6.764 -0.184 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.661 -7.023 -0.769 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.900 -7.881 -1.664 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.060 -9.390 -0.015 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.668 -8.919 0.498 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.910 -8.348 2.572 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.619 -7.763 3.627 1.00 0.00 H new ATOM 328 N VAL A 25 4.022 -5.085 -1.963 1.00 0.00 N ATOM 329 CA VAL A 25 4.281 -4.211 -3.101 1.00 0.00 C ATOM 330 C VAL A 25 3.411 -4.590 -4.294 1.00 0.00 C ATOM 331 O VAL A 25 2.790 -3.732 -4.920 1.00 0.00 O ATOM 332 CB VAL A 25 5.762 -4.262 -3.522 1.00 0.00 C ATOM 333 CG1 VAL A 25 6.169 -5.685 -3.870 1.00 0.00 C ATOM 334 CG2 VAL A 25 6.014 -3.325 -4.694 1.00 0.00 C ATOM 0 H VAL A 25 4.861 -5.419 -1.489 1.00 0.00 H new ATOM 0 HA VAL A 25 4.036 -3.197 -2.784 1.00 0.00 H new ATOM 0 HB VAL A 25 6.373 -3.930 -2.682 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.218 -5.702 -4.165 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.026 -6.327 -3.001 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.555 -6.048 -4.694 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.065 -3.373 -4.979 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.395 -3.625 -5.539 1.00 0.00 H new ATOM 0 HG23 VAL A 25 5.763 -2.305 -4.405 1.00 0.00 H new ATOM 344 N MET A 26 3.371 -5.882 -4.603 1.00 0.00 N ATOM 345 CA MET A 26 2.574 -6.376 -5.720 1.00 0.00 C ATOM 346 C MET A 26 1.109 -5.984 -5.559 1.00 0.00 C ATOM 347 O MET A 26 0.420 -5.703 -6.539 1.00 0.00 O ATOM 348 CB MET A 26 2.699 -7.896 -5.831 1.00 0.00 C ATOM 349 CG MET A 26 4.137 -8.384 -5.907 1.00 0.00 C ATOM 350 SD MET A 26 4.296 -9.941 -6.803 1.00 0.00 S ATOM 351 CE MET A 26 4.739 -9.349 -8.434 1.00 0.00 C ATOM 0 H MET A 26 3.881 -6.605 -4.096 1.00 0.00 H new ATOM 0 HA MET A 26 2.954 -5.920 -6.634 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.213 -8.356 -4.971 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.162 -8.233 -6.718 1.00 0.00 H new ATOM 0 HG2 MET A 26 4.749 -7.625 -6.394 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.528 -8.509 -4.897 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.872 -10.197 -9.105 1.00 0.00 H new ATOM 0 HE2 MET A 26 3.946 -8.706 -8.815 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.669 -8.783 -8.376 1.00 0.00 H new ATOM 361 N ASP A 27 0.639 -5.970 -4.316 1.00 0.00 N ATOM 362 CA ASP A 27 -0.745 -5.612 -4.026 1.00 0.00 C ATOM 363 C ASP A 27 -0.860 -4.134 -3.667 1.00 0.00 C ATOM 364 O ASP A 27 0.145 -3.454 -3.463 1.00 0.00 O ATOM 365 CB ASP A 27 -1.287 -6.472 -2.884 1.00 0.00 C ATOM 366 CG ASP A 27 -2.782 -6.701 -2.990 1.00 0.00 C ATOM 367 OD1 ASP A 27 -3.294 -6.757 -4.128 1.00 0.00 O ATOM 368 OD2 ASP A 27 -3.440 -6.825 -1.936 1.00 0.00 O ATOM 0 H ASP A 27 1.196 -6.202 -3.494 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.338 -5.796 -4.922 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.774 -7.434 -2.883 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.063 -5.990 -1.932 1.00 0.00 H new ATOM 373 N ALA A 28 -2.093 -3.643 -3.592 1.00 0.00 N ATOM 374 CA ALA A 28 -2.340 -2.247 -3.257 1.00 0.00 C ATOM 375 C ALA A 28 -2.046 -1.975 -1.785 1.00 0.00 C ATOM 376 O ALA A 28 -2.159 -2.867 -0.944 1.00 0.00 O ATOM 377 CB ALA A 28 -3.777 -1.871 -3.588 1.00 0.00 C ATOM 0 H ALA A 28 -2.936 -4.192 -3.759 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.668 -1.631 -3.855 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.948 -0.825 -3.333 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.955 -2.018 -4.653 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.459 -2.500 -3.016 1.00 0.00 H new ATOM 383 N CYS A 29 -1.667 -0.738 -1.481 1.00 0.00 N ATOM 384 CA CYS A 29 -1.354 -0.349 -0.112 1.00 0.00 C ATOM 385 C CYS A 29 -2.630 -0.158 0.704 1.00 0.00 C ATOM 386 O CYS A 29 -3.735 -0.158 0.159 1.00 0.00 O ATOM 387 CB CYS A 29 -0.532 0.941 -0.101 1.00 0.00 C ATOM 388 SG CYS A 29 -1.409 2.388 -0.776 1.00 0.00 S ATOM 0 H CYS A 29 -1.569 0.012 -2.165 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.769 -1.149 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.230 1.158 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.381 0.782 -0.675 1.00 0.00 H new ATOM 393 N LEU A 30 -2.470 0.004 2.013 1.00 0.00 N ATOM 394 CA LEU A 30 -3.608 0.196 2.905 1.00 0.00 C ATOM 395 C LEU A 30 -4.334 1.499 2.588 1.00 0.00 C ATOM 396 O LEU A 30 -5.459 1.720 3.038 1.00 0.00 O ATOM 397 CB LEU A 30 -3.144 0.198 4.362 1.00 0.00 C ATOM 398 CG LEU A 30 -2.970 -1.174 5.014 1.00 0.00 C ATOM 399 CD1 LEU A 30 -2.261 -1.043 6.353 1.00 0.00 C ATOM 400 CD2 LEU A 30 -4.319 -1.857 5.187 1.00 0.00 C ATOM 0 H LEU A 30 -1.563 0.006 2.480 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.302 -0.631 2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.193 0.728 4.419 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.863 0.769 4.950 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.354 -1.791 4.359 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.146 -2.030 6.802 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.278 -0.596 6.202 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.850 -0.409 7.016 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.176 -2.832 5.652 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.959 -1.243 5.820 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.789 -1.986 4.212 1.00 0.00 H new ATOM 412 N ARG A 31 -3.685 2.358 1.809 1.00 0.00 N ATOM 413 CA ARG A 31 -4.269 3.639 1.431 1.00 0.00 C ATOM 414 C ARG A 31 -5.073 3.510 0.140 1.00 0.00 C ATOM 415 O ARG A 31 -6.049 4.231 -0.071 1.00 0.00 O ATOM 416 CB ARG A 31 -3.174 4.693 1.260 1.00 0.00 C ATOM 417 CG ARG A 31 -2.296 4.864 2.489 1.00 0.00 C ATOM 418 CD ARG A 31 -3.099 5.353 3.684 1.00 0.00 C ATOM 419 NE ARG A 31 -3.713 6.654 3.435 1.00 0.00 N ATOM 420 CZ ARG A 31 -4.116 7.473 4.400 1.00 0.00 C ATOM 421 NH1 ARG A 31 -3.970 7.127 5.672 1.00 0.00 N ATOM 422 NH2 ARG A 31 -4.666 8.641 4.094 1.00 0.00 N ATOM 0 H ARG A 31 -2.754 2.190 1.427 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.943 3.952 2.229 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.547 4.419 0.411 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.637 5.650 1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.821 3.914 2.733 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.497 5.573 2.271 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.875 4.625 3.922 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.448 5.420 4.555 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.839 6.950 2.467 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.547 6.230 5.911 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.280 7.758 6.411 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.780 8.911 3.117 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.975 9.269 4.836 1.00 0.00 H new ATOM 436 N CYS A 32 -4.655 2.589 -0.721 1.00 0.00 N ATOM 437 CA CYS A 32 -5.333 2.366 -1.992 1.00 0.00 C ATOM 438 C CYS A 32 -6.376 1.259 -1.865 1.00 0.00 C ATOM 439 O CYS A 32 -7.361 1.234 -2.601 1.00 0.00 O ATOM 440 CB CYS A 32 -4.319 2.004 -3.079 1.00 0.00 C ATOM 441 SG CYS A 32 -3.285 3.400 -3.626 1.00 0.00 S ATOM 0 H CYS A 32 -3.849 1.984 -0.562 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.840 3.289 -2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.671 1.210 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.853 1.602 -3.940 1.00 0.00 H new ATOM 446 N GLN A 33 -6.150 0.346 -0.926 1.00 0.00 N ATOM 447 CA GLN A 33 -7.070 -0.764 -0.703 1.00 0.00 C ATOM 448 C GLN A 33 -8.371 -0.274 -0.076 1.00 0.00 C ATOM 449 O GLN A 33 -9.438 -0.838 -0.317 1.00 0.00 O ATOM 450 CB GLN A 33 -6.422 -1.818 0.196 1.00 0.00 C ATOM 451 CG GLN A 33 -5.372 -2.659 -0.512 1.00 0.00 C ATOM 452 CD GLN A 33 -5.253 -4.054 0.069 1.00 0.00 C ATOM 453 OE1 GLN A 33 -6.207 -4.832 0.049 1.00 0.00 O ATOM 454 NE2 GLN A 33 -4.076 -4.379 0.592 1.00 0.00 N ATOM 0 H GLN A 33 -5.339 0.353 -0.308 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.300 -1.213 -1.669 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -5.962 -1.322 1.051 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -7.198 -2.475 0.589 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.622 -2.730 -1.570 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.406 -2.158 -0.446 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.312 -3.703 0.588 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.936 -5.304 0.998 1.00 0.00 H new ATOM 463 N ALA A 34 -8.275 0.779 0.729 1.00 0.00 N ATOM 464 CA ALA A 34 -9.444 1.345 1.389 1.00 0.00 C ATOM 465 C ALA A 34 -10.132 2.376 0.500 1.00 0.00 C ATOM 466 O ALA A 34 -11.352 2.531 0.543 1.00 0.00 O ATOM 467 CB ALA A 34 -9.049 1.972 2.718 1.00 0.00 C ATOM 0 H ALA A 34 -7.399 1.257 0.940 1.00 0.00 H new ATOM 0 HA ALA A 34 -10.150 0.536 1.577 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -9.933 2.391 3.200 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.610 1.211 3.363 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -8.321 2.764 2.544 1.00 0.00 H new ATOM 473 N GLU A 35 -9.340 3.078 -0.305 1.00 0.00 N ATOM 474 CA GLU A 35 -9.874 4.094 -1.204 1.00 0.00 C ATOM 475 C GLU A 35 -10.205 3.496 -2.568 1.00 0.00 C ATOM 476 O GLU A 35 -10.631 4.202 -3.481 1.00 0.00 O ATOM 477 CB GLU A 35 -8.873 5.240 -1.366 1.00 0.00 C ATOM 478 CG GLU A 35 -8.645 6.034 -0.092 1.00 0.00 C ATOM 479 CD GLU A 35 -7.854 7.306 -0.330 1.00 0.00 C ATOM 480 OE1 GLU A 35 -7.967 7.875 -1.437 1.00 0.00 O ATOM 481 OE2 GLU A 35 -7.123 7.732 0.587 1.00 0.00 O ATOM 0 H GLU A 35 -8.328 2.962 -0.353 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.793 4.483 -0.766 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.920 4.834 -1.706 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.228 5.914 -2.145 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.608 6.287 0.351 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.116 5.412 0.630 1.00 0.00 H new ATOM 488 N ASN A 36 -10.005 2.188 -2.698 1.00 0.00 N ATOM 489 CA ASN A 36 -10.280 1.494 -3.951 1.00 0.00 C ATOM 490 C ASN A 36 -9.522 2.138 -5.108 1.00 0.00 C ATOM 491 O ASN A 36 -10.077 2.353 -6.185 1.00 0.00 O ATOM 492 CB ASN A 36 -11.782 1.502 -4.243 1.00 0.00 C ATOM 493 CG ASN A 36 -12.492 0.299 -3.654 1.00 0.00 C ATOM 494 OD1 ASN A 36 -12.935 0.326 -2.506 1.00 0.00 O ATOM 495 ND2 ASN A 36 -12.603 -0.766 -4.440 1.00 0.00 N ATOM 0 H ASN A 36 -9.654 1.588 -1.952 1.00 0.00 H new ATOM 0 HA ASN A 36 -9.942 0.463 -3.848 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -12.223 2.414 -3.840 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -11.940 1.521 -5.321 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -13.071 -1.606 -4.098 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -12.221 -0.744 -5.385 1.00 0.00 H new ATOM 502 N LYS A 37 -8.249 2.442 -4.877 1.00 0.00 N ATOM 503 CA LYS A 37 -7.412 3.059 -5.899 1.00 0.00 C ATOM 504 C LYS A 37 -6.349 2.084 -6.394 1.00 0.00 C ATOM 505 O LYS A 37 -5.371 2.485 -7.023 1.00 0.00 O ATOM 506 CB LYS A 37 -6.745 4.321 -5.347 1.00 0.00 C ATOM 507 CG LYS A 37 -7.723 5.309 -4.735 1.00 0.00 C ATOM 508 CD LYS A 37 -7.187 6.730 -4.788 1.00 0.00 C ATOM 509 CE LYS A 37 -7.223 7.286 -6.204 1.00 0.00 C ATOM 510 NZ LYS A 37 -6.729 8.690 -6.260 1.00 0.00 N ATOM 0 H LYS A 37 -7.774 2.271 -3.990 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.050 3.331 -6.740 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.012 4.034 -4.593 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.199 4.814 -6.151 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.674 5.258 -5.266 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.921 5.032 -3.699 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.778 7.368 -4.130 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.163 6.748 -4.415 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.614 6.660 -6.856 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.243 7.244 -6.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.769 9.033 -7.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.326 9.292 -5.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.747 8.726 -5.920 1.00 0.00 H new ATOM 524 N GLN A 38 -6.549 0.802 -6.106 1.00 0.00 N ATOM 525 CA GLN A 38 -5.607 -0.230 -6.524 1.00 0.00 C ATOM 526 C GLN A 38 -5.180 -0.023 -7.973 1.00 0.00 C ATOM 527 O GLN A 38 -3.992 0.110 -8.266 1.00 0.00 O ATOM 528 CB GLN A 38 -6.231 -1.617 -6.356 1.00 0.00 C ATOM 529 CG GLN A 38 -6.763 -1.880 -4.957 1.00 0.00 C ATOM 530 CD GLN A 38 -8.198 -1.426 -4.783 1.00 0.00 C ATOM 531 OE1 GLN A 38 -8.764 -0.769 -5.658 1.00 0.00 O ATOM 532 NE2 GLN A 38 -8.797 -1.773 -3.650 1.00 0.00 N ATOM 0 H GLN A 38 -7.354 0.453 -5.586 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.723 -0.158 -5.891 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.045 -1.729 -7.072 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.485 -2.374 -6.600 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -6.695 -2.946 -4.741 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -6.133 -1.367 -4.231 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.291 -2.318 -2.952 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.763 -1.495 -3.478 1.00 0.00 H new ATOM 541 N GLU A 39 -6.156 0.002 -8.875 1.00 0.00 N ATOM 542 CA GLU A 39 -5.880 0.191 -10.294 1.00 0.00 C ATOM 543 C GLU A 39 -4.721 1.163 -10.497 1.00 0.00 C ATOM 544 O GLU A 39 -3.960 1.047 -11.459 1.00 0.00 O ATOM 545 CB GLU A 39 -7.126 0.709 -11.015 1.00 0.00 C ATOM 546 CG GLU A 39 -7.571 2.085 -10.549 1.00 0.00 C ATOM 547 CD GLU A 39 -8.743 2.621 -11.348 1.00 0.00 C ATOM 548 OE1 GLU A 39 -8.722 2.494 -12.590 1.00 0.00 O ATOM 549 OE2 GLU A 39 -9.681 3.168 -10.731 1.00 0.00 O ATOM 0 H GLU A 39 -7.145 -0.106 -8.648 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.601 -0.775 -10.715 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -6.927 0.744 -12.086 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.942 0.002 -10.865 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.846 2.036 -9.495 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.734 2.779 -10.628 1.00 0.00 H new ATOM 556 N ASP A 40 -4.593 2.121 -9.586 1.00 0.00 N ATOM 557 CA ASP A 40 -3.527 3.113 -9.664 1.00 0.00 C ATOM 558 C ASP A 40 -2.275 2.623 -8.943 1.00 0.00 C ATOM 559 O ASP A 40 -1.154 2.842 -9.405 1.00 0.00 O ATOM 560 CB ASP A 40 -3.991 4.440 -9.061 1.00 0.00 C ATOM 561 CG ASP A 40 -3.074 5.592 -9.420 1.00 0.00 C ATOM 562 OD1 ASP A 40 -3.256 6.179 -10.508 1.00 0.00 O ATOM 563 OD2 ASP A 40 -2.174 5.907 -8.614 1.00 0.00 O ATOM 0 H ASP A 40 -5.214 2.232 -8.785 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.283 3.266 -10.715 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.000 4.661 -9.409 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.042 4.345 -7.976 1.00 0.00 H new ATOM 568 N CYS A 41 -2.472 1.960 -7.809 1.00 0.00 N ATOM 569 CA CYS A 41 -1.360 1.440 -7.023 1.00 0.00 C ATOM 570 C CYS A 41 -0.573 0.400 -7.815 1.00 0.00 C ATOM 571 O CYS A 41 -0.786 -0.803 -7.664 1.00 0.00 O ATOM 572 CB CYS A 41 -1.873 0.824 -5.720 1.00 0.00 C ATOM 573 SG CYS A 41 -0.672 0.872 -4.351 1.00 0.00 S ATOM 0 H CYS A 41 -3.393 1.770 -7.413 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.695 2.271 -6.787 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.778 1.349 -5.414 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.154 -0.213 -5.907 1.00 0.00 H new ATOM 578 N VAL A 42 0.337 0.873 -8.661 1.00 0.00 N ATOM 579 CA VAL A 42 1.157 -0.015 -9.477 1.00 0.00 C ATOM 580 C VAL A 42 2.468 -0.350 -8.776 1.00 0.00 C ATOM 581 O VAL A 42 2.713 0.087 -7.651 1.00 0.00 O ATOM 582 CB VAL A 42 1.466 0.610 -10.850 1.00 0.00 C ATOM 583 CG1 VAL A 42 0.180 0.875 -11.618 1.00 0.00 C ATOM 584 CG2 VAL A 42 2.270 1.890 -10.683 1.00 0.00 C ATOM 0 H VAL A 42 0.525 1.866 -8.799 1.00 0.00 H new ATOM 0 HA VAL A 42 0.583 -0.930 -9.624 1.00 0.00 H new ATOM 0 HB VAL A 42 2.065 -0.096 -11.425 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.418 1.317 -12.586 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.354 -0.063 -11.769 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.448 1.562 -11.050 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.480 2.318 -11.663 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.699 2.604 -10.090 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.209 1.666 -10.176 1.00 0.00 H new ATOM 594 N VAL A 43 3.311 -1.129 -9.448 1.00 0.00 N ATOM 595 CA VAL A 43 4.599 -1.521 -8.891 1.00 0.00 C ATOM 596 C VAL A 43 5.746 -0.821 -9.612 1.00 0.00 C ATOM 597 O VAL A 43 5.981 -1.052 -10.798 1.00 0.00 O ATOM 598 CB VAL A 43 4.807 -3.045 -8.977 1.00 0.00 C ATOM 599 CG1 VAL A 43 6.169 -3.431 -8.421 1.00 0.00 C ATOM 600 CG2 VAL A 43 3.695 -3.777 -8.241 1.00 0.00 C ATOM 0 H VAL A 43 3.124 -1.501 -10.379 1.00 0.00 H new ATOM 0 HA VAL A 43 4.595 -1.221 -7.843 1.00 0.00 H new ATOM 0 HB VAL A 43 4.773 -3.340 -10.026 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.297 -4.511 -8.490 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.951 -2.935 -8.996 1.00 0.00 H new ATOM 0 HG13 VAL A 43 6.236 -3.124 -7.377 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.858 -4.852 -8.312 1.00 0.00 H new ATOM 0 HG22 VAL A 43 3.695 -3.479 -7.193 1.00 0.00 H new ATOM 0 HG23 VAL A 43 2.734 -3.525 -8.690 1.00 0.00 H new ATOM 610 N VAL A 44 6.458 0.035 -8.886 1.00 0.00 N ATOM 611 CA VAL A 44 7.582 0.769 -9.456 1.00 0.00 C ATOM 612 C VAL A 44 8.911 0.150 -9.036 1.00 0.00 C ATOM 613 O VAL A 44 9.279 0.183 -7.862 1.00 0.00 O ATOM 614 CB VAL A 44 7.560 2.249 -9.029 1.00 0.00 C ATOM 615 CG1 VAL A 44 7.589 2.369 -7.513 1.00 0.00 C ATOM 616 CG2 VAL A 44 8.727 3.000 -9.654 1.00 0.00 C ATOM 0 H VAL A 44 6.277 0.237 -7.903 1.00 0.00 H new ATOM 0 HA VAL A 44 7.483 0.710 -10.540 1.00 0.00 H new ATOM 0 HB VAL A 44 6.634 2.699 -9.387 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.573 3.422 -7.231 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.718 1.867 -7.092 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.497 1.904 -7.129 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.697 4.044 -9.342 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.665 2.551 -9.328 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.656 2.944 -10.740 1.00 0.00 H new ATOM 626 N TRP A 45 9.626 -0.413 -10.003 1.00 0.00 N ATOM 627 CA TRP A 45 10.916 -1.039 -9.734 1.00 0.00 C ATOM 628 C TRP A 45 12.042 -0.013 -9.792 1.00 0.00 C ATOM 629 O TRP A 45 12.061 0.853 -10.666 1.00 0.00 O ATOM 630 CB TRP A 45 11.180 -2.162 -10.739 1.00 0.00 C ATOM 631 CG TRP A 45 10.270 -3.340 -10.566 1.00 0.00 C ATOM 632 CD1 TRP A 45 10.527 -4.477 -9.855 1.00 0.00 C ATOM 633 CD2 TRP A 45 8.957 -3.497 -11.116 1.00 0.00 C ATOM 634 NE1 TRP A 45 9.454 -5.332 -9.930 1.00 0.00 N ATOM 635 CE2 TRP A 45 8.477 -4.753 -10.697 1.00 0.00 C ATOM 636 CE3 TRP A 45 8.140 -2.697 -11.920 1.00 0.00 C ATOM 637 CZ2 TRP A 45 7.218 -5.226 -11.057 1.00 0.00 C ATOM 638 CZ3 TRP A 45 6.891 -3.169 -12.276 1.00 0.00 C ATOM 639 CH2 TRP A 45 6.439 -4.423 -11.844 1.00 0.00 C ATOM 0 H TRP A 45 9.335 -0.449 -10.980 1.00 0.00 H new ATOM 0 HA TRP A 45 10.885 -1.460 -8.729 1.00 0.00 H new ATOM 0 HB2 TRP A 45 11.066 -1.770 -11.750 1.00 0.00 H new ATOM 0 HB3 TRP A 45 12.214 -2.493 -10.640 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.440 -4.675 -9.313 1.00 0.00 H new ATOM 0 HE1 TRP A 45 9.394 -6.249 -9.487 1.00 0.00 H new ATOM 0 HE3 TRP A 45 8.479 -1.728 -12.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.869 -6.193 -10.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 6.252 -2.560 -12.898 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.457 -4.762 -12.138 1.00 0.00 H new ATOM 650 N GLY A 46 12.980 -0.116 -8.855 1.00 0.00 N ATOM 651 CA GLY A 46 14.097 0.810 -8.818 1.00 0.00 C ATOM 652 C GLY A 46 15.367 0.208 -9.385 1.00 0.00 C ATOM 653 O GLY A 46 15.420 -0.987 -9.674 1.00 0.00 O ATOM 0 H GLY A 46 12.986 -0.824 -8.121 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.840 1.707 -9.382 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.274 1.120 -7.788 1.00 0.00 H new ATOM 657 N GLU A 47 16.392 1.039 -9.547 1.00 0.00 N ATOM 658 CA GLU A 47 17.668 0.582 -10.087 1.00 0.00 C ATOM 659 C GLU A 47 18.332 -0.415 -9.141 1.00 0.00 C ATOM 660 O GLU A 47 19.090 -1.285 -9.571 1.00 0.00 O ATOM 661 CB GLU A 47 18.600 1.770 -10.330 1.00 0.00 C ATOM 662 CG GLU A 47 18.289 2.537 -11.604 1.00 0.00 C ATOM 663 CD GLU A 47 19.031 1.992 -12.809 1.00 0.00 C ATOM 664 OE1 GLU A 47 18.783 0.827 -13.182 1.00 0.00 O ATOM 665 OE2 GLU A 47 19.860 2.732 -13.378 1.00 0.00 O ATOM 0 H GLU A 47 16.364 2.031 -9.312 1.00 0.00 H new ATOM 0 HA GLU A 47 17.474 0.083 -11.036 1.00 0.00 H new ATOM 0 HB2 GLU A 47 18.536 2.451 -9.481 1.00 0.00 H new ATOM 0 HB3 GLU A 47 19.628 1.411 -10.374 1.00 0.00 H new ATOM 0 HG2 GLU A 47 17.216 2.498 -11.794 1.00 0.00 H new ATOM 0 HG3 GLU A 47 18.550 3.586 -11.465 1.00 0.00 H new ATOM 672 N CYS A 48 18.043 -0.281 -7.851 1.00 0.00 N ATOM 673 CA CYS A 48 18.612 -1.167 -6.843 1.00 0.00 C ATOM 674 C CYS A 48 17.848 -2.486 -6.785 1.00 0.00 C ATOM 675 O CYS A 48 17.992 -3.257 -5.837 1.00 0.00 O ATOM 676 CB CYS A 48 18.592 -0.492 -5.470 1.00 0.00 C ATOM 677 SG CYS A 48 16.974 0.206 -5.008 1.00 0.00 S ATOM 0 H CYS A 48 17.417 0.434 -7.479 1.00 0.00 H new ATOM 0 HA CYS A 48 19.645 -1.377 -7.121 1.00 0.00 H new ATOM 0 HB2 CYS A 48 18.891 -1.219 -4.715 1.00 0.00 H new ATOM 0 HB3 CYS A 48 19.336 0.304 -5.458 1.00 0.00 H new ATOM 682 N ASN A 49 17.034 -2.738 -7.805 1.00 0.00 N ATOM 683 CA ASN A 49 16.246 -3.963 -7.870 1.00 0.00 C ATOM 684 C ASN A 49 15.242 -4.026 -6.724 1.00 0.00 C ATOM 685 O ASN A 49 14.996 -5.091 -6.157 1.00 0.00 O ATOM 686 CB ASN A 49 17.164 -5.187 -7.827 1.00 0.00 C ATOM 687 CG ASN A 49 17.599 -5.633 -9.209 1.00 0.00 C ATOM 688 OD1 ASN A 49 16.957 -6.479 -9.832 1.00 0.00 O ATOM 689 ND2 ASN A 49 18.696 -5.064 -9.696 1.00 0.00 N ATOM 0 H ASN A 49 16.903 -2.110 -8.598 1.00 0.00 H new ATOM 0 HA ASN A 49 15.696 -3.962 -8.811 1.00 0.00 H new ATOM 0 HB2 ASN A 49 18.045 -4.956 -7.229 1.00 0.00 H new ATOM 0 HB3 ASN A 49 16.647 -6.008 -7.329 1.00 0.00 H new ATOM 0 HD21 ASN A 49 19.038 -5.324 -10.621 1.00 0.00 H new ATOM 0 HD22 ASN A 49 19.197 -4.367 -9.145 1.00 0.00 H new ATOM 696 N HIS A 50 14.663 -2.877 -6.388 1.00 0.00 N ATOM 697 CA HIS A 50 13.684 -2.801 -5.310 1.00 0.00 C ATOM 698 C HIS A 50 12.366 -2.219 -5.813 1.00 0.00 C ATOM 699 O HIS A 50 12.325 -1.098 -6.321 1.00 0.00 O ATOM 700 CB HIS A 50 14.225 -1.950 -4.160 1.00 0.00 C ATOM 701 CG HIS A 50 15.277 -2.641 -3.348 1.00 0.00 C ATOM 702 ND1 HIS A 50 16.157 -1.967 -2.527 1.00 0.00 N ATOM 703 CD2 HIS A 50 15.587 -3.953 -3.233 1.00 0.00 C ATOM 704 CE1 HIS A 50 16.963 -2.835 -1.943 1.00 0.00 C ATOM 705 NE2 HIS A 50 16.638 -4.048 -2.354 1.00 0.00 N ATOM 0 H HIS A 50 14.855 -1.987 -6.847 1.00 0.00 H new ATOM 0 HA HIS A 50 13.500 -3.812 -4.948 1.00 0.00 H new ATOM 0 HB2 HIS A 50 14.639 -1.027 -4.565 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.399 -1.669 -3.506 1.00 0.00 H new ATOM 0 HD2 HIS A 50 15.099 -4.773 -3.738 1.00 0.00 H new ATOM 0 HE1 HIS A 50 17.753 -2.594 -1.248 1.00 0.00 H new ATOM 0 HE2 HIS A 50 17.093 -4.914 -2.065 1.00 0.00 H new ATOM 713 N SER A 51 11.292 -2.987 -5.668 1.00 0.00 N ATOM 714 CA SER A 51 9.973 -2.550 -6.112 1.00 0.00 C ATOM 715 C SER A 51 9.201 -1.904 -4.966 1.00 0.00 C ATOM 716 O SER A 51 9.290 -2.341 -3.818 1.00 0.00 O ATOM 717 CB SER A 51 9.182 -3.733 -6.673 1.00 0.00 C ATOM 718 OG SER A 51 9.038 -4.755 -5.702 1.00 0.00 O ATOM 0 H SER A 51 11.309 -3.916 -5.246 1.00 0.00 H new ATOM 0 HA SER A 51 10.109 -1.808 -6.899 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.198 -3.395 -6.999 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.690 -4.130 -7.552 1.00 0.00 H new ATOM 0 HG SER A 51 8.528 -5.499 -6.084 1.00 0.00 H new ATOM 724 N PHE A 52 8.443 -0.860 -5.285 1.00 0.00 N ATOM 725 CA PHE A 52 7.655 -0.152 -4.283 1.00 0.00 C ATOM 726 C PHE A 52 6.322 0.310 -4.866 1.00 0.00 C ATOM 727 O PHE A 52 6.032 0.078 -6.040 1.00 0.00 O ATOM 728 CB PHE A 52 8.434 1.050 -3.747 1.00 0.00 C ATOM 729 CG PHE A 52 9.716 0.676 -3.059 1.00 0.00 C ATOM 730 CD1 PHE A 52 9.719 0.316 -1.721 1.00 0.00 C ATOM 731 CD2 PHE A 52 10.917 0.683 -3.750 1.00 0.00 C ATOM 732 CE1 PHE A 52 10.897 -0.028 -1.085 1.00 0.00 C ATOM 733 CE2 PHE A 52 12.098 0.340 -3.120 1.00 0.00 C ATOM 734 CZ PHE A 52 12.088 -0.018 -1.786 1.00 0.00 C ATOM 0 H PHE A 52 8.358 -0.486 -6.230 1.00 0.00 H new ATOM 0 HA PHE A 52 7.453 -0.841 -3.462 1.00 0.00 H new ATOM 0 HB2 PHE A 52 8.658 1.725 -4.573 1.00 0.00 H new ATOM 0 HB3 PHE A 52 7.803 1.599 -3.048 1.00 0.00 H new ATOM 0 HD1 PHE A 52 8.791 0.304 -1.169 1.00 0.00 H new ATOM 0 HD2 PHE A 52 10.930 0.960 -4.794 1.00 0.00 H new ATOM 0 HE1 PHE A 52 10.887 -0.304 -0.041 1.00 0.00 H new ATOM 0 HE2 PHE A 52 13.027 0.352 -3.670 1.00 0.00 H new ATOM 0 HZ PHE A 52 13.009 -0.290 -1.292 1.00 0.00 H new ATOM 744 N HIS A 53 5.515 0.964 -4.036 1.00 0.00 N ATOM 745 CA HIS A 53 4.213 1.458 -4.468 1.00 0.00 C ATOM 746 C HIS A 53 4.336 2.853 -5.075 1.00 0.00 C ATOM 747 O HIS A 53 4.610 3.824 -4.372 1.00 0.00 O ATOM 748 CB HIS A 53 3.238 1.486 -3.291 1.00 0.00 C ATOM 749 CG HIS A 53 2.828 0.125 -2.820 1.00 0.00 C ATOM 750 ND1 HIS A 53 2.891 -0.266 -1.499 1.00 0.00 N ATOM 751 CD2 HIS A 53 2.346 -0.940 -3.503 1.00 0.00 C ATOM 752 CE1 HIS A 53 2.467 -1.512 -1.390 1.00 0.00 C ATOM 753 NE2 HIS A 53 2.130 -1.944 -2.592 1.00 0.00 N ATOM 0 H HIS A 53 5.740 1.164 -3.061 1.00 0.00 H new ATOM 0 HA HIS A 53 3.830 0.781 -5.231 1.00 0.00 H new ATOM 0 HB2 HIS A 53 3.697 2.025 -2.462 1.00 0.00 H new ATOM 0 HB3 HIS A 53 2.348 2.045 -3.580 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.165 -0.990 -4.567 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.406 -2.081 -0.474 1.00 0.00 H new ATOM 0 HE2 HIS A 53 1.768 -2.873 -2.808 1.00 0.00 H new ATOM 761 N ASN A 54 4.131 2.943 -6.385 1.00 0.00 N ATOM 762 CA ASN A 54 4.220 4.218 -7.087 1.00 0.00 C ATOM 763 C ASN A 54 3.645 5.348 -6.238 1.00 0.00 C ATOM 764 O ASN A 54 4.160 6.466 -6.242 1.00 0.00 O ATOM 765 CB ASN A 54 3.479 4.141 -8.423 1.00 0.00 C ATOM 766 CG ASN A 54 2.004 4.465 -8.286 1.00 0.00 C ATOM 767 OD1 ASN A 54 1.242 3.528 -7.734 1.00 0.00 O flip ATOM 768 ND2 ASN A 54 1.555 5.545 -8.671 1.00 0.00 N flip ATOM 0 H ASN A 54 3.902 2.148 -6.982 1.00 0.00 H new ATOM 0 HA ASN A 54 5.273 4.428 -7.275 1.00 0.00 H new ATOM 0 HB2 ASN A 54 3.936 4.834 -9.129 1.00 0.00 H new ATOM 0 HB3 ASN A 54 3.591 3.140 -8.840 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.178 6.236 -9.090 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.561 5.749 -8.571 1.00 0.00 H new ATOM 775 N CYS A 55 2.575 5.047 -5.509 1.00 0.00 N ATOM 776 CA CYS A 55 1.929 6.036 -4.655 1.00 0.00 C ATOM 777 C CYS A 55 2.792 6.347 -3.435 1.00 0.00 C ATOM 778 O CYS A 55 3.013 7.510 -3.097 1.00 0.00 O ATOM 779 CB CYS A 55 0.556 5.533 -4.206 1.00 0.00 C ATOM 780 SG CYS A 55 0.609 3.997 -3.228 1.00 0.00 S ATOM 0 H CYS A 55 2.137 4.126 -5.493 1.00 0.00 H new ATOM 0 HA CYS A 55 1.803 6.952 -5.233 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.072 6.310 -3.615 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.065 5.369 -5.087 1.00 0.00 H new ATOM 785 N CYS A 56 3.278 5.299 -2.778 1.00 0.00 N ATOM 786 CA CYS A 56 4.117 5.459 -1.596 1.00 0.00 C ATOM 787 C CYS A 56 5.397 6.217 -1.936 1.00 0.00 C ATOM 788 O CYS A 56 5.629 7.318 -1.437 1.00 0.00 O ATOM 789 CB CYS A 56 4.463 4.092 -1.002 1.00 0.00 C ATOM 790 SG CYS A 56 3.043 3.221 -0.265 1.00 0.00 S ATOM 0 H CYS A 56 3.105 4.330 -3.044 1.00 0.00 H new ATOM 0 HA CYS A 56 3.558 6.037 -0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.893 3.466 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.231 4.223 -0.240 1.00 0.00 H new ATOM 795 N MET A 57 6.224 5.619 -2.787 1.00 0.00 N ATOM 796 CA MET A 57 7.480 6.238 -3.195 1.00 0.00 C ATOM 797 C MET A 57 7.331 7.753 -3.297 1.00 0.00 C ATOM 798 O MET A 57 8.111 8.504 -2.712 1.00 0.00 O ATOM 799 CB MET A 57 7.942 5.668 -4.537 1.00 0.00 C ATOM 800 CG MET A 57 9.088 6.446 -5.165 1.00 0.00 C ATOM 801 SD MET A 57 10.293 7.010 -3.949 1.00 0.00 S ATOM 802 CE MET A 57 10.679 5.472 -3.116 1.00 0.00 C ATOM 0 H MET A 57 6.047 4.707 -3.207 1.00 0.00 H new ATOM 0 HA MET A 57 8.230 6.014 -2.436 1.00 0.00 H new ATOM 0 HB2 MET A 57 8.251 4.632 -4.396 1.00 0.00 H new ATOM 0 HB3 MET A 57 7.099 5.658 -5.228 1.00 0.00 H new ATOM 0 HG2 MET A 57 9.588 5.817 -5.902 1.00 0.00 H new ATOM 0 HG3 MET A 57 8.687 7.307 -5.700 1.00 0.00 H new ATOM 0 HE1 MET A 57 11.753 5.413 -2.940 1.00 0.00 H new ATOM 0 HE2 MET A 57 10.152 5.432 -2.163 1.00 0.00 H new ATOM 0 HE3 MET A 57 10.367 4.633 -3.738 1.00 0.00 H new ATOM 812 N SER A 58 6.324 8.195 -4.044 1.00 0.00 N ATOM 813 CA SER A 58 6.076 9.621 -4.226 1.00 0.00 C ATOM 814 C SER A 58 5.991 10.334 -2.880 1.00 0.00 C ATOM 815 O SER A 58 6.519 11.434 -2.712 1.00 0.00 O ATOM 816 CB SER A 58 4.782 9.838 -5.013 1.00 0.00 C ATOM 817 OG SER A 58 4.652 11.190 -5.417 1.00 0.00 O ATOM 0 H SER A 58 5.667 7.587 -4.533 1.00 0.00 H new ATOM 0 HA SER A 58 6.910 10.041 -4.788 1.00 0.00 H new ATOM 0 HB2 SER A 58 4.773 9.191 -5.890 1.00 0.00 H new ATOM 0 HB3 SER A 58 3.927 9.555 -4.399 1.00 0.00 H new ATOM 0 HG SER A 58 3.818 11.303 -5.919 1.00 0.00 H new ATOM 823 N LEU A 59 5.325 9.699 -1.922 1.00 0.00 N ATOM 824 CA LEU A 59 5.170 10.271 -0.589 1.00 0.00 C ATOM 825 C LEU A 59 6.445 10.094 0.230 1.00 0.00 C ATOM 826 O LEU A 59 6.766 10.923 1.082 1.00 0.00 O ATOM 827 CB LEU A 59 3.991 9.618 0.134 1.00 0.00 C ATOM 828 CG LEU A 59 2.643 9.683 -0.585 1.00 0.00 C ATOM 829 CD1 LEU A 59 1.616 8.815 0.126 1.00 0.00 C ATOM 830 CD2 LEU A 59 2.157 11.122 -0.677 1.00 0.00 C ATOM 0 H LEU A 59 4.884 8.788 -2.043 1.00 0.00 H new ATOM 0 HA LEU A 59 4.975 11.338 -0.698 1.00 0.00 H new ATOM 0 HB2 LEU A 59 4.235 8.571 0.312 1.00 0.00 H new ATOM 0 HB3 LEU A 59 3.883 10.091 1.110 1.00 0.00 H new ATOM 0 HG LEU A 59 2.773 9.299 -1.597 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.663 8.874 -0.400 1.00 0.00 H new ATOM 0 HD12 LEU A 59 1.960 7.781 0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.488 9.167 1.149 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.196 11.149 -1.192 1.00 0.00 H new ATOM 0 HD22 LEU A 59 2.043 11.532 0.326 1.00 0.00 H new ATOM 0 HD23 LEU A 59 2.883 11.716 -1.232 1.00 0.00 H new ATOM 842 N TRP A 60 7.167 9.012 -0.035 1.00 0.00 N ATOM 843 CA TRP A 60 8.408 8.728 0.677 1.00 0.00 C ATOM 844 C TRP A 60 9.476 9.764 0.343 1.00 0.00 C ATOM 845 O TRP A 60 10.267 10.154 1.202 1.00 0.00 O ATOM 846 CB TRP A 60 8.912 7.327 0.327 1.00 0.00 C ATOM 847 CG TRP A 60 10.348 7.103 0.693 1.00 0.00 C ATOM 848 CD1 TRP A 60 11.433 7.238 -0.126 1.00 0.00 C ATOM 849 CD2 TRP A 60 10.855 6.704 1.971 1.00 0.00 C ATOM 850 NE1 TRP A 60 12.583 6.946 0.566 1.00 0.00 N ATOM 851 CE2 TRP A 60 12.256 6.617 1.855 1.00 0.00 C ATOM 852 CE3 TRP A 60 10.261 6.413 3.202 1.00 0.00 C ATOM 853 CZ2 TRP A 60 13.069 6.250 2.924 1.00 0.00 C ATOM 854 CZ3 TRP A 60 11.070 6.049 4.262 1.00 0.00 C ATOM 855 CH2 TRP A 60 12.462 5.971 4.118 1.00 0.00 C ATOM 0 H TRP A 60 6.915 8.317 -0.737 1.00 0.00 H new ATOM 0 HA TRP A 60 8.203 8.776 1.747 1.00 0.00 H new ATOM 0 HB2 TRP A 60 8.295 6.588 0.839 1.00 0.00 H new ATOM 0 HB3 TRP A 60 8.787 7.161 -0.743 1.00 0.00 H new ATOM 0 HD1 TRP A 60 11.393 7.531 -1.165 1.00 0.00 H new ATOM 0 HE1 TRP A 60 13.528 6.970 0.182 1.00 0.00 H new ATOM 0 HE3 TRP A 60 9.189 6.471 3.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 14.142 6.188 2.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 10.622 5.821 5.218 1.00 0.00 H new ATOM 0 HH2 TRP A 60 13.067 5.685 4.966 1.00 0.00 H new ATOM 866 N VAL A 61 9.494 10.206 -0.910 1.00 0.00 N ATOM 867 CA VAL A 61 10.464 11.198 -1.357 1.00 0.00 C ATOM 868 C VAL A 61 10.201 12.554 -0.712 1.00 0.00 C ATOM 869 O VAL A 61 11.094 13.396 -0.623 1.00 0.00 O ATOM 870 CB VAL A 61 10.440 11.357 -2.889 1.00 0.00 C ATOM 871 CG1 VAL A 61 10.974 10.103 -3.564 1.00 0.00 C ATOM 872 CG2 VAL A 61 9.032 11.673 -3.369 1.00 0.00 C ATOM 0 H VAL A 61 8.847 9.893 -1.634 1.00 0.00 H new ATOM 0 HA VAL A 61 11.447 10.839 -1.052 1.00 0.00 H new ATOM 0 HB VAL A 61 11.087 12.191 -3.161 1.00 0.00 H new ATOM 0 HG11 VAL A 61 10.949 10.234 -4.646 1.00 0.00 H new ATOM 0 HG12 VAL A 61 12.001 9.926 -3.243 1.00 0.00 H new ATOM 0 HG13 VAL A 61 10.355 9.249 -3.288 1.00 0.00 H new ATOM 0 HG21 VAL A 61 9.033 11.782 -4.454 1.00 0.00 H new ATOM 0 HG22 VAL A 61 8.361 10.862 -3.087 1.00 0.00 H new ATOM 0 HG23 VAL A 61 8.691 12.602 -2.911 1.00 0.00 H new ATOM 882 N LYS A 62 8.967 12.759 -0.263 1.00 0.00 N ATOM 883 CA LYS A 62 8.584 14.013 0.376 1.00 0.00 C ATOM 884 C LYS A 62 9.473 14.303 1.582 1.00 0.00 C ATOM 885 O LYS A 62 9.714 15.461 1.921 1.00 0.00 O ATOM 886 CB LYS A 62 7.118 13.960 0.811 1.00 0.00 C ATOM 887 CG LYS A 62 6.140 13.912 -0.350 1.00 0.00 C ATOM 888 CD LYS A 62 5.754 15.308 -0.811 1.00 0.00 C ATOM 889 CE LYS A 62 4.735 15.942 0.124 1.00 0.00 C ATOM 890 NZ LYS A 62 3.366 15.401 -0.100 1.00 0.00 N ATOM 0 H LYS A 62 8.215 12.073 -0.330 1.00 0.00 H new ATOM 0 HA LYS A 62 8.713 14.816 -0.350 1.00 0.00 H new ATOM 0 HB2 LYS A 62 6.966 13.083 1.440 1.00 0.00 H new ATOM 0 HB3 LYS A 62 6.898 14.834 1.424 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.586 13.364 -1.180 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.245 13.366 -0.051 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.644 15.935 -0.860 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.343 15.259 -1.819 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.031 15.765 1.158 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.728 17.022 -0.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 2.687 15.917 0.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.107 15.516 -1.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.347 14.391 0.148 1.00 0.00 H new ATOM 904 N GLN A 63 9.957 13.244 2.223 1.00 0.00 N ATOM 905 CA GLN A 63 10.820 13.386 3.390 1.00 0.00 C ATOM 906 C GLN A 63 12.195 12.782 3.127 1.00 0.00 C ATOM 907 O GLN A 63 13.216 13.340 3.527 1.00 0.00 O ATOM 908 CB GLN A 63 10.180 12.719 4.608 1.00 0.00 C ATOM 909 CG GLN A 63 10.026 11.213 4.466 1.00 0.00 C ATOM 910 CD GLN A 63 9.256 10.594 5.615 1.00 0.00 C ATOM 911 OE1 GLN A 63 9.412 10.994 6.769 1.00 0.00 O ATOM 912 NE2 GLN A 63 8.418 9.611 5.305 1.00 0.00 N ATOM 0 H GLN A 63 9.766 12.279 1.954 1.00 0.00 H new ATOM 0 HA GLN A 63 10.944 14.450 3.592 1.00 0.00 H new ATOM 0 HB2 GLN A 63 10.786 12.933 5.489 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.199 13.162 4.781 1.00 0.00 H new ATOM 0 HG2 GLN A 63 9.515 10.991 3.529 1.00 0.00 H new ATOM 0 HG3 GLN A 63 11.013 10.755 4.407 1.00 0.00 H new ATOM 0 HE21 GLN A 63 8.320 9.311 4.335 1.00 0.00 H new ATOM 0 HE22 GLN A 63 7.873 9.156 6.037 1.00 0.00 H new ATOM 921 N ASN A 64 12.213 11.636 2.453 1.00 0.00 N ATOM 922 CA ASN A 64 13.464 10.955 2.138 1.00 0.00 C ATOM 923 C ASN A 64 13.463 10.455 0.697 1.00 0.00 C ATOM 924 O ASN A 64 12.716 9.543 0.346 1.00 0.00 O ATOM 925 CB ASN A 64 13.685 9.782 3.096 1.00 0.00 C ATOM 926 CG ASN A 64 13.486 10.175 4.547 1.00 0.00 C ATOM 927 OD1 ASN A 64 13.862 11.271 4.962 1.00 0.00 O ATOM 928 ND2 ASN A 64 12.891 9.279 5.326 1.00 0.00 N ATOM 0 H ASN A 64 11.377 11.160 2.115 1.00 0.00 H new ATOM 0 HA ASN A 64 14.278 11.670 2.255 1.00 0.00 H new ATOM 0 HB2 ASN A 64 12.997 8.975 2.843 1.00 0.00 H new ATOM 0 HB3 ASN A 64 14.695 9.393 2.963 1.00 0.00 H new ATOM 0 HD21 ASN A 64 12.729 9.487 6.311 1.00 0.00 H new ATOM 0 HD22 ASN A 64 12.596 8.383 4.939 1.00 0.00 H new ATOM 935 N ASN A 65 14.306 11.060 -0.134 1.00 0.00 N ATOM 936 CA ASN A 65 14.402 10.677 -1.538 1.00 0.00 C ATOM 937 C ASN A 65 15.448 9.582 -1.732 1.00 0.00 C ATOM 938 O ASN A 65 16.248 9.633 -2.666 1.00 0.00 O ATOM 939 CB ASN A 65 14.755 11.893 -2.397 1.00 0.00 C ATOM 940 CG ASN A 65 15.769 12.800 -1.726 1.00 0.00 C ATOM 941 OD1 ASN A 65 15.299 13.634 -0.806 1.00 0.00 O flip ATOM 942 ND2 ASN A 65 16.960 12.751 -2.032 1.00 0.00 N flip ATOM 0 H ASN A 65 14.932 11.817 0.141 1.00 0.00 H new ATOM 0 HA ASN A 65 13.433 10.289 -1.851 1.00 0.00 H new ATOM 0 HB2 ASN A 65 15.151 11.555 -3.355 1.00 0.00 H new ATOM 0 HB3 ASN A 65 13.849 12.460 -2.609 1.00 0.00 H new ATOM 0 HD21 ASN A 65 17.277 12.094 -2.745 1.00 0.00 H new ATOM 0 HD22 ASN A 65 17.630 13.367 -1.573 1.00 0.00 H new ATOM 949 N ARG A 66 15.433 8.594 -0.844 1.00 0.00 N ATOM 950 CA ARG A 66 16.380 7.487 -0.917 1.00 0.00 C ATOM 951 C ARG A 66 15.703 6.168 -0.556 1.00 0.00 C ATOM 952 O ARG A 66 15.012 6.070 0.459 1.00 0.00 O ATOM 953 CB ARG A 66 17.564 7.739 0.018 1.00 0.00 C ATOM 954 CG ARG A 66 18.264 9.065 -0.229 1.00 0.00 C ATOM 955 CD ARG A 66 19.318 9.344 0.831 1.00 0.00 C ATOM 956 NE ARG A 66 19.592 10.772 0.968 1.00 0.00 N ATOM 957 CZ ARG A 66 20.766 11.262 1.352 1.00 0.00 C ATOM 958 NH1 ARG A 66 21.769 10.442 1.634 1.00 0.00 N ATOM 959 NH2 ARG A 66 20.938 12.573 1.453 1.00 0.00 N ATOM 0 H ARG A 66 14.776 8.537 -0.066 1.00 0.00 H new ATOM 0 HA ARG A 66 16.744 7.419 -1.942 1.00 0.00 H new ATOM 0 HB2 ARG A 66 17.214 7.709 1.050 1.00 0.00 H new ATOM 0 HB3 ARG A 66 18.285 6.930 -0.097 1.00 0.00 H new ATOM 0 HG2 ARG A 66 18.731 9.053 -1.214 1.00 0.00 H new ATOM 0 HG3 ARG A 66 17.529 9.870 -0.234 1.00 0.00 H new ATOM 0 HD2 ARG A 66 18.983 8.946 1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 66 20.239 8.821 0.573 1.00 0.00 H new ATOM 0 HE ARG A 66 18.841 11.429 0.757 1.00 0.00 H new ATOM 0 HH11 ARG A 66 21.640 9.433 1.556 1.00 0.00 H new ATOM 0 HH12 ARG A 66 22.669 10.820 1.929 1.00 0.00 H new ATOM 0 HH21 ARG A 66 20.169 13.207 1.236 1.00 0.00 H new ATOM 0 HH22 ARG A 66 21.840 12.948 1.748 1.00 0.00 H new ATOM 973 N CYS A 67 15.906 5.156 -1.392 1.00 0.00 N ATOM 974 CA CYS A 67 15.316 3.843 -1.163 1.00 0.00 C ATOM 975 C CYS A 67 15.353 3.482 0.319 1.00 0.00 C ATOM 976 O CYS A 67 16.413 3.423 0.943 1.00 0.00 O ATOM 977 CB CYS A 67 16.054 2.779 -1.977 1.00 0.00 C ATOM 978 SG CYS A 67 15.193 1.176 -2.061 1.00 0.00 S ATOM 0 H CYS A 67 16.476 5.220 -2.236 1.00 0.00 H new ATOM 0 HA CYS A 67 14.275 3.879 -1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 67 16.205 3.152 -2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 67 17.042 2.626 -1.543 1.00 0.00 H new ATOM 983 N PRO A 68 14.169 3.233 0.898 1.00 0.00 N ATOM 984 CA PRO A 68 14.039 2.872 2.313 1.00 0.00 C ATOM 985 C PRO A 68 14.586 1.480 2.608 1.00 0.00 C ATOM 986 O PRO A 68 14.494 0.992 3.736 1.00 0.00 O ATOM 987 CB PRO A 68 12.528 2.914 2.552 1.00 0.00 C ATOM 988 CG PRO A 68 11.925 2.667 1.213 1.00 0.00 C ATOM 989 CD PRO A 68 12.865 3.284 0.215 1.00 0.00 C ATOM 0 HA PRO A 68 14.605 3.543 2.959 1.00 0.00 H new ATOM 0 HB2 PRO A 68 12.220 2.155 3.271 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.218 3.878 2.954 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.807 1.599 1.029 1.00 0.00 H new ATOM 0 HG3 PRO A 68 10.933 3.114 1.143 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.880 2.726 -0.721 1.00 0.00 H new ATOM 0 HD3 PRO A 68 12.578 4.307 -0.028 1.00 0.00 H new ATOM 997 N LEU A 69 15.157 0.845 1.590 1.00 0.00 N ATOM 998 CA LEU A 69 15.720 -0.492 1.742 1.00 0.00 C ATOM 999 C LEU A 69 17.245 -0.442 1.759 1.00 0.00 C ATOM 1000 O LEU A 69 17.887 -1.054 2.613 1.00 0.00 O ATOM 1001 CB LEU A 69 15.241 -1.400 0.607 1.00 0.00 C ATOM 1002 CG LEU A 69 13.791 -1.876 0.696 1.00 0.00 C ATOM 1003 CD1 LEU A 69 13.471 -2.826 -0.448 1.00 0.00 C ATOM 1004 CD2 LEU A 69 13.531 -2.546 2.037 1.00 0.00 C ATOM 0 H LEU A 69 15.242 1.234 0.651 1.00 0.00 H new ATOM 0 HA LEU A 69 15.377 -0.898 2.694 1.00 0.00 H new ATOM 0 HB2 LEU A 69 15.371 -0.869 -0.336 1.00 0.00 H new ATOM 0 HB3 LEU A 69 15.889 -2.276 0.571 1.00 0.00 H new ATOM 0 HG LEU A 69 13.137 -1.008 0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 69 12.435 -3.155 -0.369 1.00 0.00 H new ATOM 0 HD12 LEU A 69 13.617 -2.313 -1.399 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.131 -3.692 -0.398 1.00 0.00 H new ATOM 0 HD21 LEU A 69 12.494 -2.878 2.083 1.00 0.00 H new ATOM 0 HD22 LEU A 69 14.193 -3.405 2.149 1.00 0.00 H new ATOM 0 HD23 LEU A 69 13.720 -1.835 2.842 1.00 0.00 H new ATOM 1016 N CYS A 70 17.818 0.293 0.812 1.00 0.00 N ATOM 1017 CA CYS A 70 19.267 0.426 0.719 1.00 0.00 C ATOM 1018 C CYS A 70 19.682 1.894 0.756 1.00 0.00 C ATOM 1019 O CYS A 70 20.766 2.254 0.297 1.00 0.00 O ATOM 1020 CB CYS A 70 19.778 -0.227 -0.567 1.00 0.00 C ATOM 1021 SG CYS A 70 18.992 0.404 -2.085 1.00 0.00 S ATOM 0 H CYS A 70 17.301 0.806 0.098 1.00 0.00 H new ATOM 0 HA CYS A 70 19.709 -0.080 1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 70 20.855 -0.073 -0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 70 19.614 -1.303 -0.506 1.00 0.00 H new ATOM 1026 N GLN A 71 18.813 2.735 1.306 1.00 0.00 N ATOM 1027 CA GLN A 71 19.089 4.164 1.403 1.00 0.00 C ATOM 1028 C GLN A 71 19.958 4.630 0.240 1.00 0.00 C ATOM 1029 O GLN A 71 20.887 5.416 0.423 1.00 0.00 O ATOM 1030 CB GLN A 71 19.780 4.482 2.731 1.00 0.00 C ATOM 1031 CG GLN A 71 20.698 3.373 3.220 1.00 0.00 C ATOM 1032 CD GLN A 71 19.977 2.359 4.086 1.00 0.00 C ATOM 1033 OE1 GLN A 71 18.654 2.318 3.974 1.00 0.00 O flip ATOM 1034 NE2 GLN A 71 20.601 1.619 4.847 1.00 0.00 N flip ATOM 0 H GLN A 71 17.912 2.452 1.691 1.00 0.00 H new ATOM 0 HA GLN A 71 18.139 4.696 1.359 1.00 0.00 H new ATOM 0 HB2 GLN A 71 20.359 5.399 2.619 1.00 0.00 H new ATOM 0 HB3 GLN A 71 19.021 4.675 3.489 1.00 0.00 H new ATOM 0 HG2 GLN A 71 21.137 2.865 2.361 1.00 0.00 H new ATOM 0 HG3 GLN A 71 21.520 3.810 3.787 1.00 0.00 H new ATOM 0 HE21 GLN A 71 21.617 1.684 4.902 1.00 0.00 H new ATOM 0 HE22 GLN A 71 20.101 0.941 5.423 1.00 0.00 H new ATOM 1043 N GLN A 72 19.649 4.140 -0.956 1.00 0.00 N ATOM 1044 CA GLN A 72 20.402 4.507 -2.150 1.00 0.00 C ATOM 1045 C GLN A 72 19.625 5.508 -2.998 1.00 0.00 C ATOM 1046 O GLN A 72 18.410 5.645 -2.857 1.00 0.00 O ATOM 1047 CB GLN A 72 20.726 3.262 -2.977 1.00 0.00 C ATOM 1048 CG GLN A 72 21.800 2.382 -2.357 1.00 0.00 C ATOM 1049 CD GLN A 72 22.632 1.658 -3.397 1.00 0.00 C ATOM 1050 OE1 GLN A 72 22.101 1.111 -4.364 1.00 0.00 O ATOM 1051 NE2 GLN A 72 23.946 1.651 -3.203 1.00 0.00 N ATOM 0 H GLN A 72 18.883 3.488 -1.124 1.00 0.00 H new ATOM 0 HA GLN A 72 21.333 4.975 -1.832 1.00 0.00 H new ATOM 0 HB2 GLN A 72 19.817 2.675 -3.106 1.00 0.00 H new ATOM 0 HB3 GLN A 72 21.050 3.570 -3.971 1.00 0.00 H new ATOM 0 HG2 GLN A 72 22.454 2.995 -1.737 1.00 0.00 H new ATOM 0 HG3 GLN A 72 21.330 1.651 -1.699 1.00 0.00 H new ATOM 0 HE21 GLN A 72 24.344 2.117 -2.388 1.00 0.00 H new ATOM 0 HE22 GLN A 72 24.557 1.179 -3.870 1.00 0.00 H new ATOM 1060 N ASP A 73 20.334 6.206 -3.879 1.00 0.00 N ATOM 1061 CA ASP A 73 19.711 7.194 -4.751 1.00 0.00 C ATOM 1062 C ASP A 73 18.548 6.580 -5.524 1.00 0.00 C ATOM 1063 O ASP A 73 18.735 6.017 -6.602 1.00 0.00 O ATOM 1064 CB ASP A 73 20.741 7.768 -5.725 1.00 0.00 C ATOM 1065 CG ASP A 73 20.352 9.141 -6.237 1.00 0.00 C ATOM 1066 OD1 ASP A 73 19.154 9.350 -6.521 1.00 0.00 O ATOM 1067 OD2 ASP A 73 21.245 10.006 -6.355 1.00 0.00 O ATOM 0 H ASP A 73 21.341 6.105 -4.008 1.00 0.00 H new ATOM 0 HA ASP A 73 19.324 8.000 -4.128 1.00 0.00 H new ATOM 0 HB2 ASP A 73 21.710 7.829 -5.230 1.00 0.00 H new ATOM 0 HB3 ASP A 73 20.857 7.088 -6.569 1.00 0.00 H new ATOM 1072 N TRP A 74 17.348 6.692 -4.965 1.00 0.00 N ATOM 1073 CA TRP A 74 16.155 6.147 -5.602 1.00 0.00 C ATOM 1074 C TRP A 74 16.104 6.525 -7.078 1.00 0.00 C ATOM 1075 O TRP A 74 16.070 7.705 -7.426 1.00 0.00 O ATOM 1076 CB TRP A 74 14.897 6.649 -4.891 1.00 0.00 C ATOM 1077 CG TRP A 74 13.626 6.234 -5.568 1.00 0.00 C ATOM 1078 CD1 TRP A 74 12.672 7.057 -6.094 1.00 0.00 C ATOM 1079 CD2 TRP A 74 13.171 4.895 -5.789 1.00 0.00 C ATOM 1080 NE1 TRP A 74 11.650 6.310 -6.629 1.00 0.00 N ATOM 1081 CE2 TRP A 74 11.933 4.981 -6.455 1.00 0.00 C ATOM 1082 CE3 TRP A 74 13.689 3.632 -5.490 1.00 0.00 C ATOM 1083 CZ2 TRP A 74 11.207 3.851 -6.826 1.00 0.00 C ATOM 1084 CZ3 TRP A 74 12.967 2.512 -5.858 1.00 0.00 C ATOM 1085 CH2 TRP A 74 11.738 2.628 -6.521 1.00 0.00 C ATOM 0 H TRP A 74 17.176 7.155 -4.073 1.00 0.00 H new ATOM 0 HA TRP A 74 16.198 5.061 -5.526 1.00 0.00 H new ATOM 0 HB2 TRP A 74 14.894 6.275 -3.867 1.00 0.00 H new ATOM 0 HB3 TRP A 74 14.931 7.737 -4.833 1.00 0.00 H new ATOM 0 HD1 TRP A 74 12.714 8.136 -6.090 1.00 0.00 H new ATOM 0 HE1 TRP A 74 10.816 6.684 -7.082 1.00 0.00 H new ATOM 0 HE3 TRP A 74 14.636 3.533 -4.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 74 10.259 3.938 -7.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 74 13.357 1.531 -5.631 1.00 0.00 H new ATOM 0 HH2 TRP A 74 11.199 1.734 -6.797 1.00 0.00 H new ATOM 1096 N VAL A 75 16.100 5.516 -7.943 1.00 0.00 N ATOM 1097 CA VAL A 75 16.053 5.743 -9.383 1.00 0.00 C ATOM 1098 C VAL A 75 15.010 4.850 -10.046 1.00 0.00 C ATOM 1099 O VAL A 75 15.256 3.670 -10.297 1.00 0.00 O ATOM 1100 CB VAL A 75 17.423 5.487 -10.037 1.00 0.00 C ATOM 1101 CG1 VAL A 75 17.339 5.677 -11.544 1.00 0.00 C ATOM 1102 CG2 VAL A 75 18.480 6.399 -9.434 1.00 0.00 C ATOM 0 H VAL A 75 16.129 4.533 -7.672 1.00 0.00 H new ATOM 0 HA VAL A 75 15.779 6.788 -9.530 1.00 0.00 H new ATOM 0 HB VAL A 75 17.713 4.455 -9.841 1.00 0.00 H new ATOM 0 HG11 VAL A 75 18.317 5.492 -11.989 1.00 0.00 H new ATOM 0 HG12 VAL A 75 16.613 4.978 -11.959 1.00 0.00 H new ATOM 0 HG13 VAL A 75 17.027 6.698 -11.765 1.00 0.00 H new ATOM 0 HG21 VAL A 75 19.442 6.204 -9.908 1.00 0.00 H new ATOM 0 HG22 VAL A 75 18.199 7.439 -9.597 1.00 0.00 H new ATOM 0 HG23 VAL A 75 18.558 6.208 -8.364 1.00 0.00 H new ATOM 1112 N VAL A 76 13.843 5.421 -10.328 1.00 0.00 N ATOM 1113 CA VAL A 76 12.762 4.678 -10.964 1.00 0.00 C ATOM 1114 C VAL A 76 13.249 3.968 -12.222 1.00 0.00 C ATOM 1115 O VAL A 76 13.481 4.600 -13.253 1.00 0.00 O ATOM 1116 CB VAL A 76 11.586 5.602 -11.332 1.00 0.00 C ATOM 1117 CG1 VAL A 76 10.488 4.816 -12.032 1.00 0.00 C ATOM 1118 CG2 VAL A 76 11.047 6.297 -10.091 1.00 0.00 C ATOM 0 H VAL A 76 13.622 6.396 -10.126 1.00 0.00 H new ATOM 0 HA VAL A 76 12.420 3.937 -10.241 1.00 0.00 H new ATOM 0 HB VAL A 76 11.948 6.366 -12.020 1.00 0.00 H new ATOM 0 HG11 VAL A 76 9.666 5.485 -12.284 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.885 4.369 -12.944 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.125 4.029 -11.370 1.00 0.00 H new ATOM 0 HG21 VAL A 76 10.217 6.946 -10.369 1.00 0.00 H new ATOM 0 HG22 VAL A 76 10.700 5.550 -9.377 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.837 6.894 -9.636 1.00 0.00 H new ATOM 1128 N GLN A 77 13.402 2.651 -12.130 1.00 0.00 N ATOM 1129 CA GLN A 77 13.862 1.855 -13.262 1.00 0.00 C ATOM 1130 C GLN A 77 12.722 1.590 -14.240 1.00 0.00 C ATOM 1131 O GLN A 77 12.828 1.894 -15.429 1.00 0.00 O ATOM 1132 CB GLN A 77 14.451 0.530 -12.775 1.00 0.00 C ATOM 1133 CG GLN A 77 14.837 -0.415 -13.902 1.00 0.00 C ATOM 1134 CD GLN A 77 15.960 -1.357 -13.515 1.00 0.00 C ATOM 1135 OE1 GLN A 77 17.011 -1.384 -14.156 1.00 0.00 O ATOM 1136 NE2 GLN A 77 15.744 -2.136 -12.461 1.00 0.00 N ATOM 0 H GLN A 77 13.214 2.113 -11.284 1.00 0.00 H new ATOM 0 HA GLN A 77 14.637 2.420 -13.780 1.00 0.00 H new ATOM 0 HB2 GLN A 77 15.332 0.735 -12.166 1.00 0.00 H new ATOM 0 HB3 GLN A 77 13.726 0.035 -12.129 1.00 0.00 H new ATOM 0 HG2 GLN A 77 13.964 -0.998 -14.197 1.00 0.00 H new ATOM 0 HG3 GLN A 77 15.140 0.168 -14.772 1.00 0.00 H new ATOM 0 HE21 GLN A 77 14.858 -2.081 -11.959 1.00 0.00 H new ATOM 0 HE22 GLN A 77 16.464 -2.790 -12.154 1.00 0.00 H new ATOM 1145 N ARG A 78 11.634 1.020 -13.733 1.00 0.00 N ATOM 1146 CA ARG A 78 10.475 0.712 -14.562 1.00 0.00 C ATOM 1147 C ARG A 78 9.198 0.696 -13.727 1.00 0.00 C ATOM 1148 O ARG A 78 9.247 0.576 -12.502 1.00 0.00 O ATOM 1149 CB ARG A 78 10.662 -0.638 -15.255 1.00 0.00 C ATOM 1150 CG ARG A 78 10.960 -1.779 -14.296 1.00 0.00 C ATOM 1151 CD ARG A 78 11.216 -3.080 -15.040 1.00 0.00 C ATOM 1152 NE ARG A 78 12.551 -3.119 -15.631 1.00 0.00 N ATOM 1153 CZ ARG A 78 13.154 -4.240 -16.012 1.00 0.00 C ATOM 1154 NH1 ARG A 78 12.544 -5.408 -15.865 1.00 0.00 N ATOM 1155 NH2 ARG A 78 14.370 -4.194 -16.542 1.00 0.00 N ATOM 0 H ARG A 78 11.531 0.762 -12.752 1.00 0.00 H new ATOM 0 HA ARG A 78 10.383 1.491 -15.319 1.00 0.00 H new ATOM 0 HB2 ARG A 78 9.760 -0.875 -15.819 1.00 0.00 H new ATOM 0 HB3 ARG A 78 11.477 -0.558 -15.975 1.00 0.00 H new ATOM 0 HG2 ARG A 78 11.830 -1.528 -13.690 1.00 0.00 H new ATOM 0 HG3 ARG A 78 10.122 -1.909 -13.612 1.00 0.00 H new ATOM 0 HD2 ARG A 78 11.099 -3.919 -14.354 1.00 0.00 H new ATOM 0 HD3 ARG A 78 10.469 -3.202 -15.824 1.00 0.00 H new ATOM 0 HE ARG A 78 13.048 -2.237 -15.758 1.00 0.00 H new ATOM 0 HH11 ARG A 78 11.609 -5.448 -15.459 1.00 0.00 H new ATOM 0 HH12 ARG A 78 13.009 -6.267 -16.158 1.00 0.00 H new ATOM 0 HH21 ARG A 78 14.843 -3.297 -16.657 1.00 0.00 H new ATOM 0 HH22 ARG A 78 14.832 -5.055 -16.834 1.00 0.00 H new ATOM 1169 N ILE A 79 8.058 0.816 -14.397 1.00 0.00 N ATOM 1170 CA ILE A 79 6.768 0.814 -13.717 1.00 0.00 C ATOM 1171 C ILE A 79 5.761 -0.065 -14.450 1.00 0.00 C ATOM 1172 O ILE A 79 5.861 -0.265 -15.660 1.00 0.00 O ATOM 1173 CB ILE A 79 6.195 2.238 -13.594 1.00 0.00 C ATOM 1174 CG1 ILE A 79 7.111 3.108 -12.730 1.00 0.00 C ATOM 1175 CG2 ILE A 79 4.791 2.195 -13.009 1.00 0.00 C ATOM 1176 CD1 ILE A 79 6.942 4.591 -12.973 1.00 0.00 C ATOM 0 H ILE A 79 8.000 0.916 -15.410 1.00 0.00 H new ATOM 0 HA ILE A 79 6.938 0.412 -12.718 1.00 0.00 H new ATOM 0 HB ILE A 79 6.140 2.679 -14.590 1.00 0.00 H new ATOM 0 HG12 ILE A 79 6.915 2.896 -11.679 1.00 0.00 H new ATOM 0 HG13 ILE A 79 8.148 2.832 -12.923 1.00 0.00 H new ATOM 0 HG21 ILE A 79 4.399 3.209 -12.928 1.00 0.00 H new ATOM 0 HG22 ILE A 79 4.144 1.607 -13.659 1.00 0.00 H new ATOM 0 HG23 ILE A 79 4.823 1.738 -12.020 1.00 0.00 H new ATOM 0 HD11 ILE A 79 7.622 5.145 -12.327 1.00 0.00 H new ATOM 0 HD12 ILE A 79 7.167 4.817 -14.015 1.00 0.00 H new ATOM 0 HD13 ILE A 79 5.915 4.881 -12.752 1.00 0.00 H new ATOM 1188 N GLY A 80 4.790 -0.589 -13.708 1.00 0.00 N ATOM 1189 CA GLY A 80 3.778 -1.440 -14.305 1.00 0.00 C ATOM 1190 C GLY A 80 3.358 -2.572 -13.388 1.00 0.00 C ATOM 1191 O GLY A 80 3.906 -2.733 -12.297 1.00 0.00 O ATOM 0 H GLY A 80 4.686 -0.439 -12.704 1.00 0.00 H new ATOM 0 HA2 GLY A 80 2.905 -0.838 -14.558 1.00 0.00 H new ATOM 0 HA3 GLY A 80 4.160 -1.855 -15.238 1.00 0.00 H new ATOM 1195 N LYS A 81 2.382 -3.358 -13.830 1.00 0.00 N ATOM 1196 CA LYS A 81 1.888 -4.482 -13.042 1.00 0.00 C ATOM 1197 C LYS A 81 2.712 -5.737 -13.308 1.00 0.00 C ATOM 1198 O LYS A 81 2.640 -6.282 -14.408 1.00 0.00 O ATOM 1199 CB LYS A 81 0.416 -4.748 -13.363 1.00 0.00 C ATOM 1200 CG LYS A 81 -0.483 -3.545 -13.135 1.00 0.00 C ATOM 1201 CD LYS A 81 -0.802 -3.358 -11.661 1.00 0.00 C ATOM 1202 CE LYS A 81 -1.991 -4.206 -11.237 1.00 0.00 C ATOM 1203 NZ LYS A 81 -3.278 -3.647 -11.737 1.00 0.00 N ATOM 0 H LYS A 81 1.917 -3.238 -14.730 1.00 0.00 H new ATOM 0 HA LYS A 81 1.983 -4.224 -11.987 1.00 0.00 H new ATOM 0 HB2 LYS A 81 0.331 -5.063 -14.403 1.00 0.00 H new ATOM 0 HB3 LYS A 81 0.063 -5.577 -12.749 1.00 0.00 H new ATOM 0 HG2 LYS A 81 0.003 -2.648 -13.519 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -1.409 -3.671 -13.696 1.00 0.00 H new ATOM 0 HD2 LYS A 81 0.069 -3.625 -11.062 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -1.014 -2.307 -11.464 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -1.866 -5.221 -11.613 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -2.021 -4.271 -10.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -4.070 -4.103 -11.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -3.303 -2.622 -11.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -3.360 -3.825 -12.758 1.00 0.00 H new TER 1217 LYS A 81 HETATM 1218 ZN ZN A 201 3.503 1.094 -0.020 1.00 0.00 ZN HETATM 1219 ZN ZN A 401 -1.139 2.675 -3.087 1.00 0.00 ZN HETATM 1220 ZN ZN A 601 16.974 -0.259 -2.662 1.00 0.00 ZN