USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 462 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 27 ASN :FLIP amide:sc= -2.27 F(o=-2.6!,f=-1.6) USER MOD Set 1.2: A 63 SER OG : rot 40:sc= 0.664 USER MOD Set 2.1: A 37 CYS SG : rot 140:sc= 0 USER MOD Set 2.2: A 51 MET CE :methyl -130:sc= -0.476 (180deg=-1.37) 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 180:sc= 0 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.0477 K(o=0.048,f=-2!) USER MOD Single : A 15 SER OG : rot 180:sc= -0.425 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.0509 X(o=-0.051,f=-0.46) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.0042) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -4.38! C(o=-4.4!,f=-6.1!) USER MOD Single : A 36 THR OG1 : rot 59:sc= 0.378 USER MOD Single : A 44 LYS NZ :NH3+ -167:sc=-0.00261 (180deg=-0.128) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc=-0.00811 X(o=-0.0081,f=-0.0081) USER MOD Single : A 48 GLN : amide:sc= -0.887 K(o=-0.89,f=-5.6!) USER MOD Single : A 54 GLN : amide:sc= -0.0795 K(o=-0.08,f=-1.7) USER MOD Single : A 57 GLN : amide:sc= -1.9! C(o=-1.9!,f=-2!) USER MOD Single : A 59 SER OG : rot 33:sc= 0.4 USER MOD Single : A 66 SER OG : rot 180:sc= -0.0842 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -37.093 0.563 4.612 1.00 0.00 N ATOM 2 CA GLY A 1 -36.506 -0.345 5.580 1.00 0.00 C ATOM 3 C GLY A 1 -35.361 -1.150 5.000 1.00 0.00 C ATOM 4 O GLY A 1 -35.569 -2.233 4.453 1.00 0.00 O ATOM 0 H1 GLY A 1 -37.871 1.090 5.058 1.00 0.00 H new ATOM 0 H2 GLY A 1 -36.369 1.231 4.279 1.00 0.00 H new ATOM 0 H3 GLY A 1 -37.460 0.020 3.805 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -36.148 0.225 6.437 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -37.274 -1.025 5.948 1.00 0.00 H new ATOM 8 N SER A 2 -34.148 -0.621 5.118 1.00 0.00 N ATOM 9 CA SER A 2 -32.965 -1.296 4.597 1.00 0.00 C ATOM 10 C SER A 2 -32.005 -1.659 5.726 1.00 0.00 C ATOM 11 O SER A 2 -31.916 -0.955 6.730 1.00 0.00 O ATOM 12 CB SER A 2 -32.254 -0.406 3.574 1.00 0.00 C ATOM 13 OG SER A 2 -32.839 -0.540 2.290 1.00 0.00 O ATOM 0 H SER A 2 -33.958 0.273 5.570 1.00 0.00 H new ATOM 0 HA SER A 2 -33.287 -2.215 4.108 1.00 0.00 H new ATOM 0 HB2 SER A 2 -32.306 0.635 3.894 1.00 0.00 H new ATOM 0 HB3 SER A 2 -31.198 -0.673 3.526 1.00 0.00 H new ATOM 0 HG SER A 2 -32.369 0.039 1.654 1.00 0.00 H new ATOM 19 N SER A 3 -31.288 -2.765 5.550 1.00 0.00 N ATOM 20 CA SER A 3 -30.337 -3.226 6.555 1.00 0.00 C ATOM 21 C SER A 3 -29.177 -3.972 5.903 1.00 0.00 C ATOM 22 O SER A 3 -29.219 -4.291 4.715 1.00 0.00 O ATOM 23 CB SER A 3 -31.035 -4.133 7.570 1.00 0.00 C ATOM 24 OG SER A 3 -31.460 -5.343 6.966 1.00 0.00 O ATOM 0 H SER A 3 -31.348 -3.358 4.722 1.00 0.00 H new ATOM 0 HA SER A 3 -29.940 -2.352 7.072 1.00 0.00 H new ATOM 0 HB2 SER A 3 -30.355 -4.353 8.393 1.00 0.00 H new ATOM 0 HB3 SER A 3 -31.894 -3.614 7.996 1.00 0.00 H new ATOM 0 HG SER A 3 -31.901 -5.906 7.636 1.00 0.00 H new ATOM 30 N GLY A 4 -28.141 -4.247 6.689 1.00 0.00 N ATOM 31 CA GLY A 4 -26.984 -4.954 6.172 1.00 0.00 C ATOM 32 C GLY A 4 -25.749 -4.749 7.027 1.00 0.00 C ATOM 33 O GLY A 4 -24.656 -4.529 6.508 1.00 0.00 O ATOM 0 H GLY A 4 -28.082 -3.993 7.675 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -27.209 -6.019 6.114 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -26.779 -4.615 5.156 1.00 0.00 H new ATOM 37 N SER A 5 -25.925 -4.821 8.343 1.00 0.00 N ATOM 38 CA SER A 5 -24.817 -4.636 9.273 1.00 0.00 C ATOM 39 C SER A 5 -24.164 -5.972 9.612 1.00 0.00 C ATOM 40 O SER A 5 -24.792 -7.026 9.510 1.00 0.00 O ATOM 41 CB SER A 5 -25.305 -3.955 10.553 1.00 0.00 C ATOM 42 OG SER A 5 -25.491 -2.564 10.352 1.00 0.00 O ATOM 0 H SER A 5 -26.824 -5.006 8.789 1.00 0.00 H new ATOM 0 HA SER A 5 -24.074 -3.999 8.792 1.00 0.00 H new ATOM 0 HB2 SER A 5 -26.243 -4.408 10.875 1.00 0.00 H new ATOM 0 HB3 SER A 5 -24.582 -4.117 11.353 1.00 0.00 H new ATOM 0 HG SER A 5 -25.805 -2.152 11.184 1.00 0.00 H new ATOM 48 N SER A 6 -22.898 -5.920 10.016 1.00 0.00 N ATOM 49 CA SER A 6 -22.157 -7.125 10.366 1.00 0.00 C ATOM 50 C SER A 6 -22.515 -7.593 11.773 1.00 0.00 C ATOM 51 O SER A 6 -22.906 -6.796 12.624 1.00 0.00 O ATOM 52 CB SER A 6 -20.651 -6.871 10.268 1.00 0.00 C ATOM 53 OG SER A 6 -19.914 -8.027 10.624 1.00 0.00 O ATOM 0 H SER A 6 -22.365 -5.055 10.109 1.00 0.00 H new ATOM 0 HA SER A 6 -22.432 -7.909 9.660 1.00 0.00 H new ATOM 0 HB2 SER A 6 -20.395 -6.572 9.252 1.00 0.00 H new ATOM 0 HB3 SER A 6 -20.375 -6.044 10.923 1.00 0.00 H new ATOM 0 HG SER A 6 -18.955 -7.839 10.551 1.00 0.00 H new ATOM 59 N GLY A 7 -22.377 -8.894 12.011 1.00 0.00 N ATOM 60 CA GLY A 7 -22.689 -9.448 13.316 1.00 0.00 C ATOM 61 C GLY A 7 -21.454 -9.646 14.172 1.00 0.00 C ATOM 62 O GLY A 7 -20.797 -8.680 14.560 1.00 0.00 O ATOM 0 H GLY A 7 -22.055 -9.574 11.323 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -23.383 -8.785 13.832 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -23.197 -10.404 13.189 1.00 0.00 H new ATOM 66 N VAL A 8 -21.138 -10.902 14.470 1.00 0.00 N ATOM 67 CA VAL A 8 -19.974 -11.225 15.286 1.00 0.00 C ATOM 68 C VAL A 8 -18.939 -12.005 14.483 1.00 0.00 C ATOM 69 O VAL A 8 -18.767 -13.209 14.678 1.00 0.00 O ATOM 70 CB VAL A 8 -20.370 -12.046 16.527 1.00 0.00 C ATOM 71 CG1 VAL A 8 -20.977 -11.144 17.592 1.00 0.00 C ATOM 72 CG2 VAL A 8 -21.334 -13.158 16.145 1.00 0.00 C ATOM 0 H VAL A 8 -21.672 -11.713 14.158 1.00 0.00 H new ATOM 0 HA VAL A 8 -19.541 -10.278 15.609 1.00 0.00 H new ATOM 0 HB VAL A 8 -19.471 -12.503 16.941 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -21.251 -11.741 18.462 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -20.249 -10.387 17.886 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -21.866 -10.656 17.192 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -21.603 -13.728 17.034 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -22.233 -12.725 15.706 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -20.858 -13.819 15.421 1.00 0.00 H new ATOM 82 N GLU A 9 -18.251 -11.312 13.582 1.00 0.00 N ATOM 83 CA GLU A 9 -17.233 -11.941 12.749 1.00 0.00 C ATOM 84 C GLU A 9 -15.922 -11.161 12.810 1.00 0.00 C ATOM 85 O GLU A 9 -15.902 -9.947 13.010 1.00 0.00 O ATOM 86 CB GLU A 9 -17.715 -12.038 11.300 1.00 0.00 C ATOM 87 CG GLU A 9 -18.919 -12.945 11.118 1.00 0.00 C ATOM 88 CD GLU A 9 -18.569 -14.414 11.259 1.00 0.00 C ATOM 89 OE1 GLU A 9 -17.620 -14.865 10.586 1.00 0.00 O ATOM 90 OE2 GLU A 9 -19.246 -15.112 12.043 1.00 0.00 O ATOM 0 H GLU A 9 -18.380 -10.315 13.410 1.00 0.00 H new ATOM 0 HA GLU A 9 -17.056 -12.946 13.133 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -17.966 -11.039 10.942 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -16.898 -12.404 10.678 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -19.680 -12.684 11.854 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -19.354 -12.772 10.134 1.00 0.00 H new ATOM 97 N PRO A 10 -14.800 -11.875 12.633 1.00 0.00 N ATOM 98 CA PRO A 10 -13.465 -11.272 12.664 1.00 0.00 C ATOM 99 C PRO A 10 -13.204 -10.381 11.455 1.00 0.00 C ATOM 100 O PRO A 10 -13.986 -10.364 10.504 1.00 0.00 O ATOM 101 CB PRO A 10 -12.529 -12.483 12.648 1.00 0.00 C ATOM 102 CG PRO A 10 -13.319 -13.564 11.996 1.00 0.00 C ATOM 103 CD PRO A 10 -14.750 -13.327 12.390 1.00 0.00 C ATOM 0 HA PRO A 10 -13.330 -10.623 13.529 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.616 -12.270 12.092 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -12.230 -12.765 13.657 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -13.202 -13.533 10.913 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.981 -14.547 12.325 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -15.439 -13.626 11.600 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -15.021 -13.893 13.281 1.00 0.00 H new ATOM 111 N SER A 11 -12.101 -9.641 11.498 1.00 0.00 N ATOM 112 CA SER A 11 -11.738 -8.744 10.407 1.00 0.00 C ATOM 113 C SER A 11 -10.708 -9.394 9.489 1.00 0.00 C ATOM 114 O SER A 11 -9.690 -8.788 9.153 1.00 0.00 O ATOM 115 CB SER A 11 -11.187 -7.429 10.961 1.00 0.00 C ATOM 116 OG SER A 11 -12.121 -6.810 11.828 1.00 0.00 O ATOM 0 H SER A 11 -11.443 -9.645 12.277 1.00 0.00 H new ATOM 0 HA SER A 11 -12.637 -8.537 9.826 1.00 0.00 H new ATOM 0 HB2 SER A 11 -10.257 -7.618 11.498 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.948 -6.756 10.138 1.00 0.00 H new ATOM 0 HG SER A 11 -11.744 -5.972 12.170 1.00 0.00 H new ATOM 122 N GLU A 12 -10.979 -10.633 9.087 1.00 0.00 N ATOM 123 CA GLU A 12 -10.075 -11.365 8.209 1.00 0.00 C ATOM 124 C GLU A 12 -8.621 -11.006 8.501 1.00 0.00 C ATOM 125 O GLU A 12 -7.804 -10.894 7.589 1.00 0.00 O ATOM 126 CB GLU A 12 -10.400 -11.069 6.743 1.00 0.00 C ATOM 127 CG GLU A 12 -10.056 -12.208 5.800 1.00 0.00 C ATOM 128 CD GLU A 12 -11.126 -13.283 5.768 1.00 0.00 C ATOM 129 OE1 GLU A 12 -11.329 -13.948 6.805 1.00 0.00 O ATOM 130 OE2 GLU A 12 -11.759 -13.459 4.707 1.00 0.00 O ATOM 0 H GLU A 12 -11.817 -11.149 9.356 1.00 0.00 H new ATOM 0 HA GLU A 12 -10.213 -12.430 8.397 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -11.463 -10.844 6.654 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.858 -10.176 6.433 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.914 -11.812 4.794 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.108 -12.653 6.104 1.00 0.00 H new ATOM 137 N GLU A 13 -8.309 -10.825 9.781 1.00 0.00 N ATOM 138 CA GLU A 13 -6.955 -10.476 10.193 1.00 0.00 C ATOM 139 C GLU A 13 -5.929 -11.382 9.516 1.00 0.00 C ATOM 140 O GLU A 13 -6.080 -12.603 9.498 1.00 0.00 O ATOM 141 CB GLU A 13 -6.818 -10.582 11.713 1.00 0.00 C ATOM 142 CG GLU A 13 -7.718 -9.621 12.473 1.00 0.00 C ATOM 143 CD GLU A 13 -7.808 -9.952 13.950 1.00 0.00 C ATOM 144 OE1 GLU A 13 -6.754 -10.221 14.565 1.00 0.00 O ATOM 145 OE2 GLU A 13 -8.932 -9.940 14.493 1.00 0.00 O ATOM 0 H GLU A 13 -8.975 -10.914 10.549 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.764 -9.447 9.888 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.048 -11.602 12.020 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -5.781 -10.392 11.990 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -7.341 -8.605 12.354 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -8.717 -9.643 12.038 1.00 0.00 H new ATOM 152 N ASN A 14 -4.887 -10.773 8.959 1.00 0.00 N ATOM 153 CA ASN A 14 -3.837 -11.524 8.280 1.00 0.00 C ATOM 154 C ASN A 14 -2.636 -10.631 7.983 1.00 0.00 C ATOM 155 O ASN A 14 -2.668 -9.426 8.233 1.00 0.00 O ATOM 156 CB ASN A 14 -4.372 -12.126 6.979 1.00 0.00 C ATOM 157 CG ASN A 14 -3.711 -13.447 6.639 1.00 0.00 C ATOM 158 OD1 ASN A 14 -2.691 -13.484 5.952 1.00 0.00 O ATOM 159 ND2 ASN A 14 -4.292 -14.540 7.121 1.00 0.00 N ATOM 0 H ASN A 14 -4.747 -9.763 8.964 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.515 -12.329 8.940 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.449 -12.273 7.066 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.211 -11.422 6.163 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.893 -15.458 6.926 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.137 -14.461 7.686 1.00 0.00 H new ATOM 166 N SER A 15 -1.577 -11.231 7.449 1.00 0.00 N ATOM 167 CA SER A 15 -0.363 -10.492 7.122 1.00 0.00 C ATOM 168 C SER A 15 -0.448 -9.905 5.716 1.00 0.00 C ATOM 169 O SER A 15 -0.355 -8.691 5.531 1.00 0.00 O ATOM 170 CB SER A 15 0.861 -11.403 7.233 1.00 0.00 C ATOM 171 OG SER A 15 0.815 -12.439 6.267 1.00 0.00 O ATOM 0 H SER A 15 -1.535 -12.227 7.234 1.00 0.00 H new ATOM 0 HA SER A 15 -0.263 -9.673 7.835 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.769 -10.815 7.098 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.907 -11.835 8.233 1.00 0.00 H new ATOM 0 HG SER A 15 1.609 -13.006 6.358 1.00 0.00 H new ATOM 177 N LYS A 16 -0.624 -10.775 4.728 1.00 0.00 N ATOM 178 CA LYS A 16 -0.723 -10.346 3.338 1.00 0.00 C ATOM 179 C LYS A 16 -1.713 -9.195 3.193 1.00 0.00 C ATOM 180 O LYS A 16 -1.551 -8.328 2.334 1.00 0.00 O ATOM 181 CB LYS A 16 -1.153 -11.516 2.450 1.00 0.00 C ATOM 182 CG LYS A 16 -2.585 -11.964 2.686 1.00 0.00 C ATOM 183 CD LYS A 16 -3.080 -12.859 1.562 1.00 0.00 C ATOM 184 CE LYS A 16 -2.496 -14.260 1.667 1.00 0.00 C ATOM 185 NZ LYS A 16 -3.228 -15.095 2.660 1.00 0.00 N ATOM 0 H LYS A 16 -0.701 -11.783 4.864 1.00 0.00 H new ATOM 0 HA LYS A 16 0.261 -9.999 3.021 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.038 -11.229 1.405 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.484 -12.359 2.624 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.649 -12.499 3.634 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.232 -11.091 2.769 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.168 -12.914 1.592 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.809 -12.422 0.601 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.532 -14.742 0.690 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.446 -14.195 1.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.799 -16.041 2.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.172 -14.648 3.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.225 -15.179 2.375 1.00 0.00 H new ATOM 199 N ASP A 17 -2.737 -9.190 4.039 1.00 0.00 N ATOM 200 CA ASP A 17 -3.752 -8.144 4.007 1.00 0.00 C ATOM 201 C ASP A 17 -3.280 -6.906 4.765 1.00 0.00 C ATOM 202 O ASP A 17 -2.285 -6.950 5.489 1.00 0.00 O ATOM 203 CB ASP A 17 -5.062 -8.656 4.606 1.00 0.00 C ATOM 204 CG ASP A 17 -5.535 -9.939 3.954 1.00 0.00 C ATOM 205 OD1 ASP A 17 -5.327 -10.096 2.733 1.00 0.00 O ATOM 206 OD2 ASP A 17 -6.112 -10.789 4.665 1.00 0.00 O ATOM 0 H ASP A 17 -2.886 -9.900 4.756 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.922 -7.868 2.966 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.928 -8.823 5.675 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.831 -7.891 4.497 1.00 0.00 H new ATOM 211 N CYS A 18 -3.999 -5.803 4.591 1.00 0.00 N ATOM 212 CA CYS A 18 -3.654 -4.552 5.256 1.00 0.00 C ATOM 213 C CYS A 18 -3.562 -4.747 6.767 1.00 0.00 C ATOM 214 O CYS A 18 -3.985 -5.774 7.298 1.00 0.00 O ATOM 215 CB CYS A 18 -4.692 -3.475 4.932 1.00 0.00 C ATOM 216 SG CYS A 18 -4.153 -1.781 5.330 1.00 0.00 S ATOM 0 H CYS A 18 -4.825 -5.750 3.995 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.679 -4.230 4.889 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.936 -3.528 3.871 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.609 -3.692 5.481 1.00 0.00 H new ATOM 221 N VAL A 19 -3.007 -3.753 7.453 1.00 0.00 N ATOM 222 CA VAL A 19 -2.860 -3.814 8.903 1.00 0.00 C ATOM 223 C VAL A 19 -3.455 -2.578 9.568 1.00 0.00 C ATOM 224 O VAL A 19 -4.032 -2.661 10.652 1.00 0.00 O ATOM 225 CB VAL A 19 -1.380 -3.941 9.312 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.802 -5.260 8.821 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.577 -2.765 8.776 1.00 0.00 C ATOM 0 H VAL A 19 -2.652 -2.896 7.029 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.400 -4.699 9.239 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.319 -3.928 10.400 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.244 -5.332 9.119 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.362 -6.087 9.257 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.874 -5.307 7.734 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.466 -2.871 9.074 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.643 -2.745 7.688 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.978 -1.836 9.181 1.00 0.00 H new ATOM 237 N VAL A 20 -3.314 -1.432 8.910 1.00 0.00 N ATOM 238 CA VAL A 20 -3.839 -0.178 9.435 1.00 0.00 C ATOM 239 C VAL A 20 -5.356 -0.230 9.568 1.00 0.00 C ATOM 240 O VAL A 20 -5.935 0.391 10.460 1.00 0.00 O ATOM 241 CB VAL A 20 -3.453 1.013 8.538 1.00 0.00 C ATOM 242 CG1 VAL A 20 -1.945 1.217 8.539 1.00 0.00 C ATOM 243 CG2 VAL A 20 -3.970 0.802 7.122 1.00 0.00 C ATOM 0 H VAL A 20 -2.840 -1.346 8.011 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.396 -0.038 10.421 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.917 1.914 8.940 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.692 2.063 7.900 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.605 1.416 9.555 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.456 0.319 8.163 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.689 1.653 6.501 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.536 -0.108 6.708 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.056 0.710 7.141 1.00 0.00 H new ATOM 253 N CYS A 21 -5.997 -0.975 8.674 1.00 0.00 N ATOM 254 CA CYS A 21 -7.448 -1.110 8.688 1.00 0.00 C ATOM 255 C CYS A 21 -7.858 -2.578 8.763 1.00 0.00 C ATOM 256 O CYS A 21 -8.758 -2.944 9.519 1.00 0.00 O ATOM 257 CB CYS A 21 -8.055 -0.463 7.442 1.00 0.00 C ATOM 258 SG CYS A 21 -7.717 -1.367 5.897 1.00 0.00 S ATOM 0 H CYS A 21 -5.533 -1.495 7.929 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.825 -0.600 9.574 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.134 -0.384 7.576 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.670 0.552 7.348 1.00 0.00 H new ATOM 263 N GLN A 22 -7.192 -3.414 7.974 1.00 0.00 N ATOM 264 CA GLN A 22 -7.486 -4.842 7.950 1.00 0.00 C ATOM 265 C GLN A 22 -8.904 -5.096 7.450 1.00 0.00 C ATOM 266 O GLN A 22 -9.608 -5.963 7.965 1.00 0.00 O ATOM 267 CB GLN A 22 -7.310 -5.443 9.345 1.00 0.00 C ATOM 268 CG GLN A 22 -5.896 -5.314 9.889 1.00 0.00 C ATOM 269 CD GLN A 22 -5.745 -5.915 11.272 1.00 0.00 C ATOM 270 OE1 GLN A 22 -5.566 -7.124 11.420 1.00 0.00 O ATOM 271 NE2 GLN A 22 -5.817 -5.071 12.296 1.00 0.00 N ATOM 0 H GLN A 22 -6.444 -3.127 7.342 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.787 -5.321 7.265 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.001 -4.954 10.032 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.584 -6.498 9.314 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.202 -5.805 9.206 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.619 -4.260 9.923 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.966 -4.076 12.127 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.723 -5.418 13.251 1.00 0.00 H new ATOM 280 N ASN A 23 -9.316 -4.334 6.442 1.00 0.00 N ATOM 281 CA ASN A 23 -10.652 -4.478 5.872 1.00 0.00 C ATOM 282 C ASN A 23 -10.582 -4.633 4.356 1.00 0.00 C ATOM 283 O ASN A 23 -11.376 -5.360 3.759 1.00 0.00 O ATOM 284 CB ASN A 23 -11.515 -3.267 6.232 1.00 0.00 C ATOM 285 CG ASN A 23 -12.995 -3.597 6.249 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.487 -4.339 5.398 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.712 -3.047 7.222 1.00 0.00 N ATOM 0 H ASN A 23 -8.745 -3.611 6.003 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.105 -5.377 6.291 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.218 -2.891 7.211 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.332 -2.467 5.514 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.713 -3.233 7.286 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.262 -2.438 7.906 1.00 0.00 H new ATOM 294 N GLY A 24 -9.625 -3.946 3.739 1.00 0.00 N ATOM 295 CA GLY A 24 -9.469 -4.021 2.298 1.00 0.00 C ATOM 296 C GLY A 24 -8.206 -4.752 1.889 1.00 0.00 C ATOM 297 O GLY A 24 -7.276 -4.894 2.684 1.00 0.00 O ATOM 0 H GLY A 24 -8.955 -3.339 4.211 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.333 -4.527 1.868 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.452 -3.013 1.885 1.00 0.00 H new ATOM 301 N THR A 25 -8.169 -5.218 0.644 1.00 0.00 N ATOM 302 CA THR A 25 -7.012 -5.940 0.132 1.00 0.00 C ATOM 303 C THR A 25 -5.906 -4.980 -0.287 1.00 0.00 C ATOM 304 O THR A 25 -6.153 -4.004 -0.998 1.00 0.00 O ATOM 305 CB THR A 25 -7.390 -6.826 -1.069 1.00 0.00 C ATOM 306 OG1 THR A 25 -8.340 -7.818 -0.667 1.00 0.00 O ATOM 307 CG2 THR A 25 -6.158 -7.502 -1.652 1.00 0.00 C ATOM 0 H THR A 25 -8.928 -5.108 -0.028 1.00 0.00 H new ATOM 0 HA THR A 25 -6.651 -6.574 0.942 1.00 0.00 H new ATOM 0 HB THR A 25 -7.833 -6.190 -1.836 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.576 -8.376 -1.437 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.450 -8.123 -2.499 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.450 -6.743 -1.985 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.690 -8.125 -0.890 1.00 0.00 H new ATOM 315 N VAL A 26 -4.684 -5.261 0.156 1.00 0.00 N ATOM 316 CA VAL A 26 -3.539 -4.422 -0.174 1.00 0.00 C ATOM 317 C VAL A 26 -3.044 -4.701 -1.590 1.00 0.00 C ATOM 318 O VAL A 26 -2.687 -5.830 -1.922 1.00 0.00 O ATOM 319 CB VAL A 26 -2.379 -4.639 0.816 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.633 -3.881 2.110 1.00 0.00 C ATOM 321 CG2 VAL A 26 -2.182 -6.123 1.087 1.00 0.00 C ATOM 0 H VAL A 26 -4.462 -6.064 0.745 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.875 -3.387 -0.106 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.464 -4.250 0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.803 -4.046 2.797 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.721 -2.816 1.896 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.557 -4.237 2.565 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.359 -6.259 1.788 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.095 -6.539 1.514 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.951 -6.636 0.153 1.00 0.00 H new ATOM 331 N ASN A 27 -3.026 -3.663 -2.419 1.00 0.00 N ATOM 332 CA ASN A 27 -2.574 -3.796 -3.799 1.00 0.00 C ATOM 333 C ASN A 27 -1.504 -2.757 -4.124 1.00 0.00 C ATOM 334 O ASN A 27 -1.421 -2.269 -5.251 1.00 0.00 O ATOM 335 CB ASN A 27 -3.755 -3.645 -4.761 1.00 0.00 C ATOM 336 CG ASN A 27 -3.363 -3.905 -6.203 1.00 0.00 C ATOM 337 OD1 ASN A 27 -3.345 -2.851 -7.009 1.00 0.00 O flip ATOM 338 ND2 ASN A 27 -3.080 -5.040 -6.586 1.00 0.00 N flip ATOM 0 H ASN A 27 -3.319 -2.721 -2.160 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.140 -4.789 -3.919 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.546 -4.337 -4.472 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.164 -2.638 -4.674 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.107 -5.821 -5.931 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.818 -5.199 -7.559 1.00 0.00 H new ATOM 345 N TRP A 28 -0.688 -2.427 -3.131 1.00 0.00 N ATOM 346 CA TRP A 28 0.378 -1.447 -3.310 1.00 0.00 C ATOM 347 C TRP A 28 1.610 -1.827 -2.497 1.00 0.00 C ATOM 348 O TRP A 28 1.501 -2.229 -1.338 1.00 0.00 O ATOM 349 CB TRP A 28 -0.107 -0.055 -2.905 1.00 0.00 C ATOM 350 CG TRP A 28 -1.056 0.555 -3.891 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.404 0.343 -3.971 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.730 1.474 -4.939 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.934 1.075 -5.006 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.929 1.778 -5.615 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.457 2.071 -5.371 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -1.970 2.651 -6.698 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.413 2.938 -6.447 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.794 3.222 -7.100 1.00 0.00 C ATOM 0 H TRP A 28 -0.743 -2.823 -2.193 1.00 0.00 H new ATOM 0 HA TRP A 28 0.652 -1.435 -4.365 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.596 -0.117 -1.933 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.755 0.602 -2.787 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.969 -0.304 -3.317 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.917 1.092 -5.277 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.392 1.859 -4.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.899 2.870 -7.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.325 3.404 -6.790 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.796 3.905 -7.937 1.00 0.00 H new ATOM 369 N VAL A 29 2.782 -1.697 -3.110 1.00 0.00 N ATOM 370 CA VAL A 29 4.035 -2.026 -2.442 1.00 0.00 C ATOM 371 C VAL A 29 4.742 -0.768 -1.948 1.00 0.00 C ATOM 372 O VAL A 29 4.699 0.277 -2.600 1.00 0.00 O ATOM 373 CB VAL A 29 4.984 -2.800 -3.376 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.302 -4.050 -3.912 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.454 -1.909 -4.515 1.00 0.00 C ATOM 0 H VAL A 29 2.890 -1.366 -4.069 1.00 0.00 H new ATOM 0 HA VAL A 29 3.782 -2.656 -1.590 1.00 0.00 H new ATOM 0 HB VAL A 29 5.858 -3.109 -2.803 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.987 -4.584 -4.570 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.020 -4.696 -3.080 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.410 -3.767 -4.470 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.124 -2.472 -5.165 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.593 -1.568 -5.089 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.983 -1.047 -4.108 1.00 0.00 H new ATOM 385 N LEU A 30 5.390 -0.875 -0.795 1.00 0.00 N ATOM 386 CA LEU A 30 6.108 0.255 -0.213 1.00 0.00 C ATOM 387 C LEU A 30 7.615 0.084 -0.373 1.00 0.00 C ATOM 388 O LEU A 30 8.329 -0.165 0.599 1.00 0.00 O ATOM 389 CB LEU A 30 5.754 0.401 1.269 1.00 0.00 C ATOM 390 CG LEU A 30 4.263 0.458 1.601 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.048 0.416 3.106 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.633 1.709 1.005 1.00 0.00 C ATOM 0 H LEU A 30 5.434 -1.732 -0.243 1.00 0.00 H new ATOM 0 HA LEU A 30 5.805 1.158 -0.743 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.195 -0.436 1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.225 1.309 1.647 1.00 0.00 H new ATOM 0 HG LEU A 30 3.779 -0.414 1.162 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.980 0.458 3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.464 -0.508 3.507 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.545 1.269 3.569 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.571 1.734 1.251 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.121 2.593 1.415 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.755 1.697 -0.078 1.00 0.00 H new ATOM 404 N LEU A 31 8.093 0.222 -1.605 1.00 0.00 N ATOM 405 CA LEU A 31 9.517 0.085 -1.894 1.00 0.00 C ATOM 406 C LEU A 31 10.331 1.111 -1.113 1.00 0.00 C ATOM 407 O LEU A 31 9.827 2.157 -0.701 1.00 0.00 O ATOM 408 CB LEU A 31 9.771 0.248 -3.393 1.00 0.00 C ATOM 409 CG LEU A 31 9.464 -0.972 -4.262 1.00 0.00 C ATOM 410 CD1 LEU A 31 9.077 -0.541 -5.668 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.660 -1.912 -4.301 1.00 0.00 C ATOM 0 H LEU A 31 7.516 0.429 -2.420 1.00 0.00 H new ATOM 0 HA LEU A 31 9.832 -0.912 -1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.174 1.085 -3.753 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.817 0.518 -3.537 1.00 0.00 H new ATOM 0 HG LEU A 31 8.621 -1.506 -3.822 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.862 -1.422 -6.272 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.192 0.093 -5.623 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.900 0.015 -6.117 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.424 -2.775 -4.924 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.521 -1.388 -4.717 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.893 -2.247 -3.290 1.00 0.00 H new ATOM 423 N PRO A 32 11.621 0.809 -0.905 1.00 0.00 N ATOM 424 CA PRO A 32 12.232 -0.432 -1.391 1.00 0.00 C ATOM 425 C PRO A 32 11.722 -1.659 -0.642 1.00 0.00 C ATOM 426 O PRO A 32 11.415 -2.686 -1.247 1.00 0.00 O ATOM 427 CB PRO A 32 13.724 -0.222 -1.121 1.00 0.00 C ATOM 428 CG PRO A 32 13.772 0.754 0.003 1.00 0.00 C ATOM 429 CD PRO A 32 12.583 1.657 -0.180 1.00 0.00 C ATOM 0 HA PRO A 32 11.997 -0.620 -2.439 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.213 -1.158 -0.853 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.235 0.164 -2.003 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.730 0.243 0.965 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.701 1.324 -0.015 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.182 1.993 0.776 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.840 2.550 -0.749 1.00 0.00 H new ATOM 437 N CYS A 33 11.634 -1.547 0.680 1.00 0.00 N ATOM 438 CA CYS A 33 11.162 -2.646 1.511 1.00 0.00 C ATOM 439 C CYS A 33 10.159 -3.510 0.753 1.00 0.00 C ATOM 440 O CYS A 33 10.181 -4.737 0.852 1.00 0.00 O ATOM 441 CB CYS A 33 10.523 -2.107 2.792 1.00 0.00 C ATOM 442 SG CYS A 33 8.712 -1.935 2.702 1.00 0.00 S ATOM 0 H CYS A 33 11.884 -0.705 1.198 1.00 0.00 H new ATOM 0 HA CYS A 33 12.021 -3.264 1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.774 -2.772 3.618 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.959 -1.135 3.022 1.00 0.00 H new ATOM 447 N ARG A 34 9.280 -2.861 -0.003 1.00 0.00 N ATOM 448 CA ARG A 34 8.268 -3.569 -0.777 1.00 0.00 C ATOM 449 C ARG A 34 7.315 -4.328 0.140 1.00 0.00 C ATOM 450 O ARG A 34 7.130 -5.537 -0.002 1.00 0.00 O ATOM 451 CB ARG A 34 8.931 -4.539 -1.758 1.00 0.00 C ATOM 452 CG ARG A 34 7.945 -5.261 -2.661 1.00 0.00 C ATOM 453 CD ARG A 34 8.634 -5.844 -3.885 1.00 0.00 C ATOM 454 NE ARG A 34 9.487 -6.978 -3.545 1.00 0.00 N ATOM 455 CZ ARG A 34 10.510 -7.378 -4.292 1.00 0.00 C ATOM 456 NH1 ARG A 34 10.805 -6.738 -5.415 1.00 0.00 N ATOM 457 NH2 ARG A 34 11.241 -8.420 -3.916 1.00 0.00 N ATOM 0 H ARG A 34 9.248 -1.846 -0.096 1.00 0.00 H new ATOM 0 HA ARG A 34 7.694 -2.832 -1.338 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.641 -3.989 -2.376 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.503 -5.277 -1.195 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.456 -6.059 -2.103 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.165 -4.568 -2.977 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.882 -6.160 -4.608 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.233 -5.071 -4.366 1.00 0.00 H new ATOM 0 HE ARG A 34 9.287 -7.492 -2.687 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.246 -5.936 -5.707 1.00 0.00 H new ATOM 0 HH12 ARG A 34 11.591 -7.047 -5.987 1.00 0.00 H new ATOM 0 HH21 ARG A 34 11.018 -8.915 -3.052 1.00 0.00 H new ATOM 0 HH22 ARG A 34 12.026 -8.726 -4.491 1.00 0.00 H new ATOM 471 N HIS A 35 6.711 -3.612 1.083 1.00 0.00 N ATOM 472 CA HIS A 35 5.777 -4.218 2.024 1.00 0.00 C ATOM 473 C HIS A 35 4.341 -3.816 1.699 1.00 0.00 C ATOM 474 O HIS A 35 3.955 -2.658 1.867 1.00 0.00 O ATOM 475 CB HIS A 35 6.122 -3.806 3.455 1.00 0.00 C ATOM 476 CG HIS A 35 7.424 -4.364 3.942 1.00 0.00 C ATOM 477 ND1 HIS A 35 7.975 -4.036 5.163 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.284 -5.236 3.364 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.118 -4.679 5.315 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.329 -5.415 4.237 1.00 0.00 N ATOM 0 H HIS A 35 6.852 -2.611 1.215 1.00 0.00 H new ATOM 0 HA HIS A 35 5.862 -5.301 1.935 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.158 -2.718 3.512 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.324 -4.134 4.121 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.169 -5.703 2.397 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.770 -4.615 6.174 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.137 -6.018 4.079 1.00 0.00 H new ATOM 488 N THR A 36 3.553 -4.780 1.232 1.00 0.00 N ATOM 489 CA THR A 36 2.161 -4.527 0.882 1.00 0.00 C ATOM 490 C THR A 36 1.263 -4.601 2.111 1.00 0.00 C ATOM 491 O THR A 36 0.580 -5.602 2.332 1.00 0.00 O ATOM 492 CB THR A 36 1.656 -5.530 -0.172 1.00 0.00 C ATOM 493 OG1 THR A 36 1.906 -6.870 0.269 1.00 0.00 O ATOM 494 CG2 THR A 36 2.335 -5.296 -1.512 1.00 0.00 C ATOM 0 H THR A 36 3.856 -5.743 1.088 1.00 0.00 H new ATOM 0 HA THR A 36 2.117 -3.521 0.465 1.00 0.00 H new ATOM 0 HB THR A 36 0.583 -5.383 -0.297 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.454 -7.022 1.125 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.962 -6.017 -2.240 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.118 -4.285 -1.858 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.412 -5.418 -1.400 1.00 0.00 H new ATOM 502 N CYS A 37 1.268 -3.537 2.906 1.00 0.00 N ATOM 503 CA CYS A 37 0.452 -3.481 4.114 1.00 0.00 C ATOM 504 C CYS A 37 -0.344 -2.182 4.174 1.00 0.00 C ATOM 505 O CYS A 37 -0.573 -1.630 5.251 1.00 0.00 O ATOM 506 CB CYS A 37 1.333 -3.612 5.356 1.00 0.00 C ATOM 507 SG CYS A 37 2.765 -2.506 5.364 1.00 0.00 S ATOM 0 H CYS A 37 1.828 -2.701 2.736 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.250 -4.314 4.087 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.728 -3.412 6.240 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.682 -4.642 5.434 1.00 0.00 H new ATOM 0 HG CYS A 37 2.940 -2.031 6.561 1.00 0.00 H new ATOM 513 N LEU A 38 -0.763 -1.697 3.011 1.00 0.00 N ATOM 514 CA LEU A 38 -1.532 -0.460 2.930 1.00 0.00 C ATOM 515 C LEU A 38 -2.413 -0.447 1.684 1.00 0.00 C ATOM 516 O LEU A 38 -1.923 -0.282 0.566 1.00 0.00 O ATOM 517 CB LEU A 38 -0.593 0.748 2.917 1.00 0.00 C ATOM 518 CG LEU A 38 0.219 0.980 4.191 1.00 0.00 C ATOM 519 CD1 LEU A 38 1.193 2.132 4.000 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.704 1.249 5.371 1.00 0.00 C ATOM 0 H LEU A 38 -0.583 -2.141 2.111 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.175 -0.403 3.808 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.100 0.635 2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.185 1.641 2.720 1.00 0.00 H new ATOM 0 HG LEU A 38 0.792 0.078 4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.763 2.283 4.917 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.876 1.899 3.183 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.640 3.041 3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.108 1.412 6.269 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.305 2.136 5.168 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.361 0.392 5.522 1.00 0.00 H new ATOM 532 N CYS A 39 -3.715 -0.621 1.884 1.00 0.00 N ATOM 533 CA CYS A 39 -4.665 -0.627 0.779 1.00 0.00 C ATOM 534 C CYS A 39 -4.437 0.567 -0.142 1.00 0.00 C ATOM 535 O CYS A 39 -3.700 1.494 0.197 1.00 0.00 O ATOM 536 CB CYS A 39 -6.099 -0.608 1.312 1.00 0.00 C ATOM 537 SG CYS A 39 -6.434 -1.862 2.590 1.00 0.00 S ATOM 0 H CYS A 39 -4.136 -0.760 2.802 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.510 -1.540 0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.309 0.379 1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.787 -0.760 0.480 1.00 0.00 H new ATOM 542 N ASP A 40 -5.074 0.539 -1.307 1.00 0.00 N ATOM 543 CA ASP A 40 -4.942 1.620 -2.278 1.00 0.00 C ATOM 544 C ASP A 40 -5.280 2.965 -1.641 1.00 0.00 C ATOM 545 O ASP A 40 -4.912 4.018 -2.159 1.00 0.00 O ATOM 546 CB ASP A 40 -5.852 1.367 -3.481 1.00 0.00 C ATOM 547 CG ASP A 40 -7.322 1.421 -3.117 1.00 0.00 C ATOM 548 OD1 ASP A 40 -7.800 0.485 -2.440 1.00 0.00 O ATOM 549 OD2 ASP A 40 -7.995 2.397 -3.506 1.00 0.00 O ATOM 0 H ASP A 40 -5.687 -0.221 -1.603 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.906 1.649 -2.616 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.644 2.109 -4.252 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.622 0.391 -3.908 1.00 0.00 H new ATOM 554 N GLY A 41 -5.986 2.921 -0.516 1.00 0.00 N ATOM 555 CA GLY A 41 -6.363 4.142 0.172 1.00 0.00 C ATOM 556 C GLY A 41 -5.523 4.395 1.408 1.00 0.00 C ATOM 557 O GLY A 41 -5.487 5.511 1.926 1.00 0.00 O ATOM 0 H GLY A 41 -6.304 2.061 -0.068 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.262 4.986 -0.511 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.414 4.085 0.456 1.00 0.00 H new ATOM 561 N CYS A 42 -4.846 3.355 1.885 1.00 0.00 N ATOM 562 CA CYS A 42 -4.004 3.468 3.069 1.00 0.00 C ATOM 563 C CYS A 42 -2.558 3.768 2.683 1.00 0.00 C ATOM 564 O CYS A 42 -1.806 4.359 3.458 1.00 0.00 O ATOM 565 CB CYS A 42 -4.067 2.178 3.890 1.00 0.00 C ATOM 566 SG CYS A 42 -5.758 1.583 4.212 1.00 0.00 S ATOM 0 H CYS A 42 -4.865 2.424 1.469 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.379 4.294 3.673 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.513 1.399 3.366 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.563 2.341 4.843 1.00 0.00 H new ATOM 571 N VAL A 43 -2.177 3.357 1.477 1.00 0.00 N ATOM 572 CA VAL A 43 -0.823 3.583 0.986 1.00 0.00 C ATOM 573 C VAL A 43 -0.487 5.069 0.962 1.00 0.00 C ATOM 574 O VAL A 43 0.682 5.454 0.980 1.00 0.00 O ATOM 575 CB VAL A 43 -0.635 3.002 -0.428 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.398 3.830 -1.451 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.843 2.931 -0.783 1.00 0.00 C ATOM 0 H VAL A 43 -2.787 2.866 0.823 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.148 3.073 1.673 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.038 1.989 -0.442 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.253 3.405 -2.444 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.460 3.824 -1.205 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.028 4.855 -1.438 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.957 2.518 -1.785 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.273 3.932 -0.752 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.359 2.292 -0.066 1.00 0.00 H new ATOM 587 N LYS A 44 -1.522 5.903 0.920 1.00 0.00 N ATOM 588 CA LYS A 44 -1.339 7.349 0.896 1.00 0.00 C ATOM 589 C LYS A 44 -1.416 7.932 2.304 1.00 0.00 C ATOM 590 O LYS A 44 -0.779 8.941 2.605 1.00 0.00 O ATOM 591 CB LYS A 44 -2.395 8.003 0.003 1.00 0.00 C ATOM 592 CG LYS A 44 -3.715 8.257 0.709 1.00 0.00 C ATOM 593 CD LYS A 44 -3.749 9.633 1.352 1.00 0.00 C ATOM 594 CE LYS A 44 -5.153 10.003 1.805 1.00 0.00 C ATOM 595 NZ LYS A 44 -6.047 10.305 0.654 1.00 0.00 N ATOM 0 H LYS A 44 -2.496 5.601 0.902 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.349 7.557 0.490 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.006 8.949 -0.373 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.572 7.365 -0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.533 8.168 -0.005 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.873 7.494 1.471 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.073 9.653 2.207 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.387 10.376 0.642 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.575 9.183 2.386 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.105 10.870 2.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.916 10.760 0.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.560 10.945 -0.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.291 9.421 0.163 1.00 0.00 H new ATOM 609 N TYR A 45 -2.201 7.288 3.162 1.00 0.00 N ATOM 610 CA TYR A 45 -2.363 7.744 4.538 1.00 0.00 C ATOM 611 C TYR A 45 -1.028 7.736 5.275 1.00 0.00 C ATOM 612 O TYR A 45 -0.763 8.597 6.114 1.00 0.00 O ATOM 613 CB TYR A 45 -3.370 6.859 5.274 1.00 0.00 C ATOM 614 CG TYR A 45 -4.808 7.278 5.069 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.167 8.621 5.058 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.809 6.332 4.887 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.479 9.008 4.870 1.00 0.00 C ATOM 618 CE2 TYR A 45 -7.124 6.710 4.698 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.454 8.050 4.690 1.00 0.00 C ATOM 620 OH TYR A 45 -8.763 8.431 4.504 1.00 0.00 O ATOM 0 H TYR A 45 -2.734 6.450 2.929 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.737 8.767 4.514 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.249 5.829 4.938 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.144 6.875 6.340 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.406 9.375 5.199 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.554 5.282 4.893 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -6.740 10.056 4.864 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.890 5.961 4.557 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.323 7.634 4.391 1.00 0.00 H new ATOM 630 N PHE A 46 -0.188 6.757 4.955 1.00 0.00 N ATOM 631 CA PHE A 46 1.121 6.635 5.585 1.00 0.00 C ATOM 632 C PHE A 46 2.235 6.704 4.546 1.00 0.00 C ATOM 633 O PHE A 46 2.594 5.695 3.938 1.00 0.00 O ATOM 634 CB PHE A 46 1.216 5.322 6.364 1.00 0.00 C ATOM 635 CG PHE A 46 -0.017 5.009 7.163 1.00 0.00 C ATOM 636 CD1 PHE A 46 -1.102 4.381 6.572 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.091 5.341 8.507 1.00 0.00 C ATOM 638 CE1 PHE A 46 -2.237 4.093 7.305 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.224 5.055 9.245 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.298 4.429 8.644 1.00 0.00 C ATOM 0 H PHE A 46 -0.391 6.036 4.262 1.00 0.00 H new ATOM 0 HA PHE A 46 1.241 7.469 6.276 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.403 4.507 5.665 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.073 5.369 7.036 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.060 4.114 5.526 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.747 5.829 8.983 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.076 3.605 6.832 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.269 5.321 10.291 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.184 4.202 9.219 1.00 0.00 H new ATOM 650 N GLN A 47 2.777 7.901 4.345 1.00 0.00 N ATOM 651 CA GLN A 47 3.849 8.102 3.378 1.00 0.00 C ATOM 652 C GLN A 47 4.987 7.114 3.612 1.00 0.00 C ATOM 653 O GLN A 47 5.825 6.900 2.738 1.00 0.00 O ATOM 654 CB GLN A 47 4.377 9.535 3.461 1.00 0.00 C ATOM 655 CG GLN A 47 3.434 10.567 2.862 1.00 0.00 C ATOM 656 CD GLN A 47 3.461 10.572 1.346 1.00 0.00 C ATOM 657 OE1 GLN A 47 2.577 10.018 0.695 1.00 0.00 O ATOM 658 NE2 GLN A 47 4.481 11.203 0.775 1.00 0.00 N ATOM 0 H GLN A 47 2.491 8.746 4.839 1.00 0.00 H new ATOM 0 HA GLN A 47 3.442 7.929 2.382 1.00 0.00 H new ATOM 0 HB2 GLN A 47 4.560 9.786 4.506 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.337 9.590 2.947 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.418 10.366 3.203 1.00 0.00 H new ATOM 0 HG3 GLN A 47 3.704 11.557 3.230 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.193 11.649 1.353 1.00 0.00 H new ATOM 0 HE22 GLN A 47 4.552 11.241 -0.242 1.00 0.00 H new ATOM 667 N GLN A 48 5.009 6.515 4.799 1.00 0.00 N ATOM 668 CA GLN A 48 6.045 5.551 5.149 1.00 0.00 C ATOM 669 C GLN A 48 5.431 4.209 5.536 1.00 0.00 C ATOM 670 O GLN A 48 4.224 4.108 5.758 1.00 0.00 O ATOM 671 CB GLN A 48 6.901 6.084 6.298 1.00 0.00 C ATOM 672 CG GLN A 48 7.805 7.239 5.899 1.00 0.00 C ATOM 673 CD GLN A 48 9.091 7.278 6.700 1.00 0.00 C ATOM 674 OE1 GLN A 48 10.170 7.511 6.153 1.00 0.00 O ATOM 675 NE2 GLN A 48 8.984 7.050 8.004 1.00 0.00 N ATOM 0 H GLN A 48 4.321 6.681 5.534 1.00 0.00 H new ATOM 0 HA GLN A 48 6.678 5.402 4.274 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.247 6.409 7.107 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.514 5.272 6.690 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.044 7.158 4.839 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.269 8.178 6.034 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.070 6.861 8.415 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.816 7.064 8.594 1.00 0.00 H new ATOM 684 N CYS A 49 6.270 3.181 5.614 1.00 0.00 N ATOM 685 CA CYS A 49 5.811 1.846 5.975 1.00 0.00 C ATOM 686 C CYS A 49 5.640 1.717 7.486 1.00 0.00 C ATOM 687 O CYS A 49 6.584 1.877 8.258 1.00 0.00 O ATOM 688 CB CYS A 49 6.799 0.791 5.470 1.00 0.00 C ATOM 689 SG CYS A 49 6.169 -0.916 5.550 1.00 0.00 S ATOM 0 H CYS A 49 7.271 3.248 5.432 1.00 0.00 H new ATOM 0 HA CYS A 49 4.842 1.683 5.504 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.064 1.021 4.438 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.715 0.857 6.057 1.00 0.00 H new ATOM 694 N PRO A 50 4.405 1.422 7.918 1.00 0.00 N ATOM 695 CA PRO A 50 4.080 1.265 9.338 1.00 0.00 C ATOM 696 C PRO A 50 4.697 0.006 9.939 1.00 0.00 C ATOM 697 O PRO A 50 4.416 -0.349 11.083 1.00 0.00 O ATOM 698 CB PRO A 50 2.553 1.166 9.345 1.00 0.00 C ATOM 699 CG PRO A 50 2.200 0.652 7.991 1.00 0.00 C ATOM 700 CD PRO A 50 3.230 1.218 7.053 1.00 0.00 C ATOM 0 HA PRO A 50 4.470 2.087 9.937 1.00 0.00 H new ATOM 0 HB2 PRO A 50 2.204 0.492 10.128 1.00 0.00 H new ATOM 0 HB3 PRO A 50 2.094 2.137 9.532 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.211 -0.438 7.972 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.196 0.965 7.704 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.448 0.532 6.234 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.894 2.153 6.604 1.00 0.00 H new ATOM 708 N MET A 51 5.540 -0.663 9.159 1.00 0.00 N ATOM 709 CA MET A 51 6.199 -1.881 9.616 1.00 0.00 C ATOM 710 C MET A 51 7.695 -1.652 9.806 1.00 0.00 C ATOM 711 O MET A 51 8.244 -1.926 10.873 1.00 0.00 O ATOM 712 CB MET A 51 5.967 -3.017 8.617 1.00 0.00 C ATOM 713 CG MET A 51 4.626 -3.712 8.787 1.00 0.00 C ATOM 714 SD MET A 51 4.671 -5.443 8.282 1.00 0.00 S ATOM 715 CE MET A 51 5.157 -5.282 6.565 1.00 0.00 C ATOM 0 H MET A 51 5.783 -0.383 8.209 1.00 0.00 H new ATOM 0 HA MET A 51 5.768 -2.159 10.578 1.00 0.00 H new ATOM 0 HB2 MET A 51 6.035 -2.619 7.605 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.764 -3.753 8.724 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.319 -3.650 9.831 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.872 -3.186 8.201 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.481 -5.864 5.939 1.00 0.00 H new ATOM 0 HE2 MET A 51 5.111 -4.233 6.271 1.00 0.00 H new ATOM 0 HE3 MET A 51 6.175 -5.650 6.439 1.00 0.00 H new ATOM 725 N CYS A 52 8.349 -1.151 8.764 1.00 0.00 N ATOM 726 CA CYS A 52 9.781 -0.886 8.815 1.00 0.00 C ATOM 727 C CYS A 52 10.054 0.613 8.915 1.00 0.00 C ATOM 728 O CYS A 52 11.171 1.031 9.221 1.00 0.00 O ATOM 729 CB CYS A 52 10.472 -1.459 7.576 1.00 0.00 C ATOM 730 SG CYS A 52 9.754 -0.899 5.998 1.00 0.00 S ATOM 0 H CYS A 52 7.909 -0.920 7.873 1.00 0.00 H new ATOM 0 HA CYS A 52 10.183 -1.371 9.704 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.526 -1.184 7.601 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.426 -2.547 7.618 1.00 0.00 H new ATOM 735 N ARG A 53 9.027 1.414 8.656 1.00 0.00 N ATOM 736 CA ARG A 53 9.156 2.865 8.715 1.00 0.00 C ATOM 737 C ARG A 53 10.244 3.354 7.765 1.00 0.00 C ATOM 738 O ARG A 53 11.100 4.152 8.144 1.00 0.00 O ATOM 739 CB ARG A 53 9.473 3.312 10.144 1.00 0.00 C ATOM 740 CG ARG A 53 8.421 2.897 11.159 1.00 0.00 C ATOM 741 CD ARG A 53 7.171 3.756 11.050 1.00 0.00 C ATOM 742 NE ARG A 53 6.497 3.907 12.336 1.00 0.00 N ATOM 743 CZ ARG A 53 6.838 4.814 13.244 1.00 0.00 C ATOM 744 NH1 ARG A 53 7.842 5.648 13.008 1.00 0.00 N ATOM 745 NH2 ARG A 53 6.175 4.889 14.391 1.00 0.00 N ATOM 0 H ARG A 53 8.096 1.083 8.403 1.00 0.00 H new ATOM 0 HA ARG A 53 8.206 3.302 8.407 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.436 2.896 10.441 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.575 4.397 10.162 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.159 1.850 11.005 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.833 2.978 12.165 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.439 4.739 10.664 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.485 3.308 10.331 1.00 0.00 H new ATOM 0 HE ARG A 53 5.721 3.281 12.549 1.00 0.00 H new ATOM 0 HH11 ARG A 53 8.354 5.594 12.128 1.00 0.00 H new ATOM 0 HH12 ARG A 53 8.102 6.344 13.707 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.402 4.249 14.576 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.438 5.586 15.087 1.00 0.00 H new ATOM 759 N GLN A 54 10.204 2.869 6.528 1.00 0.00 N ATOM 760 CA GLN A 54 11.188 3.256 5.524 1.00 0.00 C ATOM 761 C GLN A 54 10.584 4.228 4.517 1.00 0.00 C ATOM 762 O GLN A 54 9.607 3.909 3.838 1.00 0.00 O ATOM 763 CB GLN A 54 11.722 2.019 4.799 1.00 0.00 C ATOM 764 CG GLN A 54 13.154 2.170 4.311 1.00 0.00 C ATOM 765 CD GLN A 54 13.804 0.839 3.991 1.00 0.00 C ATOM 766 OE1 GLN A 54 13.182 -0.042 3.395 1.00 0.00 O ATOM 767 NE2 GLN A 54 15.064 0.685 4.382 1.00 0.00 N ATOM 0 H GLN A 54 9.501 2.208 6.197 1.00 0.00 H new ATOM 0 HA GLN A 54 12.013 3.754 6.033 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.664 1.162 5.470 1.00 0.00 H new ATOM 0 HB3 GLN A 54 11.078 1.801 3.947 1.00 0.00 H new ATOM 0 HG2 GLN A 54 13.166 2.799 3.421 1.00 0.00 H new ATOM 0 HG3 GLN A 54 13.741 2.683 5.072 1.00 0.00 H new ATOM 0 HE21 GLN A 54 15.542 1.441 4.873 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.554 -0.189 4.191 1.00 0.00 H new ATOM 776 N PHE A 55 11.171 5.418 4.425 1.00 0.00 N ATOM 777 CA PHE A 55 10.690 6.438 3.501 1.00 0.00 C ATOM 778 C PHE A 55 10.320 5.823 2.155 1.00 0.00 C ATOM 779 O PHE A 55 11.179 5.313 1.434 1.00 0.00 O ATOM 780 CB PHE A 55 11.753 7.521 3.304 1.00 0.00 C ATOM 781 CG PHE A 55 11.608 8.276 2.014 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.603 9.216 1.855 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.478 8.046 0.961 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.467 9.910 0.668 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.349 8.739 -0.229 1.00 0.00 C ATOM 786 CZ PHE A 55 11.342 9.673 -0.375 1.00 0.00 C ATOM 0 H PHE A 55 11.980 5.699 4.979 1.00 0.00 H new ATOM 0 HA PHE A 55 9.796 6.889 3.932 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.702 8.224 4.135 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.740 7.060 3.337 1.00 0.00 H new ATOM 0 HD1 PHE A 55 9.918 9.409 2.668 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.267 7.317 1.071 1.00 0.00 H new ATOM 0 HE1 PHE A 55 9.677 10.638 0.555 1.00 0.00 H new ATOM 0 HE2 PHE A 55 13.034 8.550 -1.042 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.239 10.217 -1.302 1.00 0.00 H new ATOM 796 N VAL A 56 9.034 5.872 1.821 1.00 0.00 N ATOM 797 CA VAL A 56 8.549 5.321 0.562 1.00 0.00 C ATOM 798 C VAL A 56 9.007 6.166 -0.622 1.00 0.00 C ATOM 799 O VAL A 56 8.441 7.223 -0.896 1.00 0.00 O ATOM 800 CB VAL A 56 7.012 5.225 0.546 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.515 4.836 -0.839 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.529 4.232 1.593 1.00 0.00 C ATOM 0 H VAL A 56 8.309 6.288 2.406 1.00 0.00 H new ATOM 0 HA VAL A 56 8.969 4.319 0.473 1.00 0.00 H new ATOM 0 HB VAL A 56 6.602 6.205 0.791 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.427 4.773 -0.831 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.830 5.588 -1.563 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.932 3.868 -1.117 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.441 4.177 1.568 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.947 3.248 1.381 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.853 4.559 2.581 1.00 0.00 H new ATOM 812 N GLN A 57 10.034 5.691 -1.318 1.00 0.00 N ATOM 813 CA GLN A 57 10.569 6.405 -2.472 1.00 0.00 C ATOM 814 C GLN A 57 9.763 6.088 -3.728 1.00 0.00 C ATOM 815 O GLN A 57 9.616 6.932 -4.612 1.00 0.00 O ATOM 816 CB GLN A 57 12.038 6.040 -2.690 1.00 0.00 C ATOM 817 CG GLN A 57 12.236 4.701 -3.382 1.00 0.00 C ATOM 818 CD GLN A 57 13.618 4.557 -3.989 1.00 0.00 C ATOM 819 OE1 GLN A 57 13.945 5.211 -4.981 1.00 0.00 O ATOM 820 NE2 GLN A 57 14.439 3.701 -3.395 1.00 0.00 N ATOM 0 H GLN A 57 10.512 4.816 -1.104 1.00 0.00 H new ATOM 0 HA GLN A 57 10.494 7.474 -2.273 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.513 6.820 -3.284 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.546 6.020 -1.726 1.00 0.00 H new ATOM 0 HG2 GLN A 57 12.073 3.897 -2.664 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.486 4.586 -4.164 1.00 0.00 H new ATOM 0 HE21 GLN A 57 14.127 3.180 -2.576 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.382 3.564 -3.758 1.00 0.00 H new ATOM 829 N GLU A 58 9.244 4.866 -3.801 1.00 0.00 N ATOM 830 CA GLU A 58 8.455 4.439 -4.950 1.00 0.00 C ATOM 831 C GLU A 58 7.386 3.434 -4.532 1.00 0.00 C ATOM 832 O GLU A 58 7.609 2.605 -3.650 1.00 0.00 O ATOM 833 CB GLU A 58 9.360 3.822 -6.018 1.00 0.00 C ATOM 834 CG GLU A 58 10.231 2.691 -5.499 1.00 0.00 C ATOM 835 CD GLU A 58 11.492 2.502 -6.318 1.00 0.00 C ATOM 836 OE1 GLU A 58 11.417 1.854 -7.382 1.00 0.00 O ATOM 837 OE2 GLU A 58 12.555 3.003 -5.894 1.00 0.00 O ATOM 0 H GLU A 58 9.356 4.155 -3.078 1.00 0.00 H new ATOM 0 HA GLU A 58 7.961 5.317 -5.366 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.742 3.448 -6.834 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.000 4.600 -6.434 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.502 2.893 -4.463 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.657 1.764 -5.504 1.00 0.00 H new ATOM 844 N SER A 59 6.223 3.515 -5.171 1.00 0.00 N ATOM 845 CA SER A 59 5.117 2.616 -4.865 1.00 0.00 C ATOM 846 C SER A 59 4.342 2.255 -6.127 1.00 0.00 C ATOM 847 O SER A 59 3.840 3.131 -6.833 1.00 0.00 O ATOM 848 CB SER A 59 4.178 3.258 -3.842 1.00 0.00 C ATOM 849 OG SER A 59 3.597 4.444 -4.359 1.00 0.00 O ATOM 0 H SER A 59 6.023 4.195 -5.904 1.00 0.00 H new ATOM 0 HA SER A 59 5.533 1.701 -4.443 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.393 2.552 -3.571 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.730 3.487 -2.930 1.00 0.00 H new ATOM 0 HG SER A 59 3.475 4.354 -5.327 1.00 0.00 H new ATOM 855 N PHE A 60 4.248 0.960 -6.408 1.00 0.00 N ATOM 856 CA PHE A 60 3.535 0.483 -7.588 1.00 0.00 C ATOM 857 C PHE A 60 2.449 -0.516 -7.199 1.00 0.00 C ATOM 858 O PHE A 60 2.559 -1.207 -6.187 1.00 0.00 O ATOM 859 CB PHE A 60 4.511 -0.166 -8.572 1.00 0.00 C ATOM 860 CG PHE A 60 5.016 -1.506 -8.119 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.172 -2.605 -8.089 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.334 -1.668 -7.726 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.634 -3.839 -7.673 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.802 -2.900 -7.309 1.00 0.00 C ATOM 865 CZ PHE A 60 5.952 -3.987 -7.283 1.00 0.00 C ATOM 0 H PHE A 60 4.656 0.222 -5.835 1.00 0.00 H new ATOM 0 HA PHE A 60 3.062 1.340 -8.068 1.00 0.00 H new ATOM 0 HB2 PHE A 60 4.019 -0.280 -9.538 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.360 0.501 -8.723 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.142 -2.496 -8.394 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.004 -0.821 -7.746 1.00 0.00 H new ATOM 0 HE1 PHE A 60 3.966 -4.687 -7.653 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.832 -3.012 -7.004 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.316 -4.951 -6.959 1.00 0.00 H new ATOM 875 N ALA A 61 1.399 -0.584 -8.011 1.00 0.00 N ATOM 876 CA ALA A 61 0.292 -1.497 -7.754 1.00 0.00 C ATOM 877 C ALA A 61 0.593 -2.890 -8.297 1.00 0.00 C ATOM 878 O ALA A 61 0.774 -3.072 -9.502 1.00 0.00 O ATOM 879 CB ALA A 61 -0.992 -0.956 -8.366 1.00 0.00 C ATOM 0 H ALA A 61 1.292 -0.018 -8.852 1.00 0.00 H new ATOM 0 HA ALA A 61 0.161 -1.576 -6.675 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.810 -1.648 -8.166 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.223 0.015 -7.928 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.864 -0.847 -9.443 1.00 0.00 H new ATOM 885 N LEU A 62 0.645 -3.870 -7.402 1.00 0.00 N ATOM 886 CA LEU A 62 0.925 -5.248 -7.792 1.00 0.00 C ATOM 887 C LEU A 62 0.348 -5.551 -9.170 1.00 0.00 C ATOM 888 O LEU A 62 1.037 -6.087 -10.039 1.00 0.00 O ATOM 889 CB LEU A 62 0.346 -6.218 -6.759 1.00 0.00 C ATOM 890 CG LEU A 62 0.866 -6.064 -5.330 1.00 0.00 C ATOM 891 CD1 LEU A 62 -0.057 -6.769 -4.348 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.283 -6.606 -5.216 1.00 0.00 C ATOM 0 H LEU A 62 0.497 -3.737 -6.402 1.00 0.00 H new ATOM 0 HA LEU A 62 2.007 -5.376 -7.835 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.737 -6.099 -6.745 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.550 -7.236 -7.091 1.00 0.00 H new ATOM 0 HG LEU A 62 0.884 -5.003 -5.083 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.329 -6.649 -3.336 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.055 -6.334 -4.410 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.108 -7.830 -4.594 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.636 -6.488 -4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.291 -7.663 -5.483 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.938 -6.056 -5.892 1.00 0.00 H new ATOM 904 N SER A 63 -0.920 -5.205 -9.365 1.00 0.00 N ATOM 905 CA SER A 63 -1.591 -5.442 -10.639 1.00 0.00 C ATOM 906 C SER A 63 -0.738 -4.945 -11.802 1.00 0.00 C ATOM 907 O SER A 63 -0.671 -3.746 -12.070 1.00 0.00 O ATOM 908 CB SER A 63 -2.954 -4.748 -10.658 1.00 0.00 C ATOM 909 OG SER A 63 -2.822 -3.358 -10.420 1.00 0.00 O ATOM 0 H SER A 63 -1.504 -4.759 -8.657 1.00 0.00 H new ATOM 0 HA SER A 63 -1.737 -6.516 -10.751 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.435 -4.911 -11.622 1.00 0.00 H new ATOM 0 HB3 SER A 63 -3.601 -5.190 -9.900 1.00 0.00 H new ATOM 0 HG SER A 63 -2.031 -3.019 -10.889 1.00 0.00 H new ATOM 915 N GLY A 64 -0.086 -5.877 -12.492 1.00 0.00 N ATOM 916 CA GLY A 64 0.754 -5.515 -13.618 1.00 0.00 C ATOM 917 C GLY A 64 0.022 -5.613 -14.942 1.00 0.00 C ATOM 918 O GLY A 64 -0.954 -6.349 -15.082 1.00 0.00 O ATOM 0 H GLY A 64 -0.125 -6.876 -12.291 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.119 -4.497 -13.483 1.00 0.00 H new ATOM 0 HA3 GLY A 64 1.628 -6.167 -13.640 1.00 0.00 H new ATOM 922 N PRO A 65 0.496 -4.854 -15.941 1.00 0.00 N ATOM 923 CA PRO A 65 -0.106 -4.841 -17.278 1.00 0.00 C ATOM 924 C PRO A 65 0.122 -6.148 -18.030 1.00 0.00 C ATOM 925 O PRO A 65 1.108 -6.296 -18.752 1.00 0.00 O ATOM 926 CB PRO A 65 0.616 -3.687 -17.980 1.00 0.00 C ATOM 927 CG PRO A 65 1.923 -3.573 -17.274 1.00 0.00 C ATOM 928 CD PRO A 65 1.657 -3.954 -15.844 1.00 0.00 C ATOM 0 HA PRO A 65 -1.189 -4.723 -17.236 1.00 0.00 H new ATOM 0 HB2 PRO A 65 0.756 -3.894 -19.041 1.00 0.00 H new ATOM 0 HB3 PRO A 65 0.045 -2.761 -17.909 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.667 -4.232 -17.721 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.315 -2.558 -17.341 1.00 0.00 H new ATOM 0 HD2 PRO A 65 2.516 -4.453 -15.395 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.438 -3.081 -15.230 1.00 0.00 H new ATOM 936 N SER A 66 -0.796 -7.092 -17.856 1.00 0.00 N ATOM 937 CA SER A 66 -0.694 -8.390 -18.516 1.00 0.00 C ATOM 938 C SER A 66 -1.713 -8.505 -19.646 1.00 0.00 C ATOM 939 O SER A 66 -2.632 -7.695 -19.754 1.00 0.00 O ATOM 940 CB SER A 66 -0.904 -9.518 -17.505 1.00 0.00 C ATOM 941 OG SER A 66 -0.635 -10.781 -18.089 1.00 0.00 O ATOM 0 H SER A 66 -1.619 -6.984 -17.264 1.00 0.00 H new ATOM 0 HA SER A 66 0.306 -8.477 -18.942 1.00 0.00 H new ATOM 0 HB2 SER A 66 -0.253 -9.365 -16.644 1.00 0.00 H new ATOM 0 HB3 SER A 66 -1.930 -9.495 -17.137 1.00 0.00 H new ATOM 0 HG SER A 66 -0.775 -11.486 -17.423 1.00 0.00 H new ATOM 947 N SER A 67 -1.543 -9.522 -20.485 1.00 0.00 N ATOM 948 CA SER A 67 -2.445 -9.745 -21.609 1.00 0.00 C ATOM 949 C SER A 67 -3.880 -9.395 -21.231 1.00 0.00 C ATOM 950 O SER A 67 -4.491 -8.505 -21.820 1.00 0.00 O ATOM 951 CB SER A 67 -2.366 -11.201 -22.072 1.00 0.00 C ATOM 952 OG SER A 67 -3.038 -11.379 -23.307 1.00 0.00 O ATOM 0 H SER A 67 -0.789 -10.205 -20.408 1.00 0.00 H new ATOM 0 HA SER A 67 -2.135 -9.095 -22.427 1.00 0.00 H new ATOM 0 HB2 SER A 67 -1.322 -11.497 -22.176 1.00 0.00 H new ATOM 0 HB3 SER A 67 -2.808 -11.851 -21.317 1.00 0.00 H new ATOM 0 HG SER A 67 -2.972 -12.317 -23.583 1.00 0.00 H new ATOM 958 N GLY A 68 -4.414 -10.106 -20.241 1.00 0.00 N ATOM 959 CA GLY A 68 -5.774 -9.857 -19.800 1.00 0.00 C ATOM 960 C GLY A 68 -6.766 -10.835 -20.398 1.00 0.00 C ATOM 961 O GLY A 68 -7.075 -10.725 -21.583 1.00 0.00 O ATOM 0 H GLY A 68 -3.929 -10.849 -19.738 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -5.817 -9.920 -18.713 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -6.061 -8.841 -20.072 1.00 0.00 H new TER 965 GLY A 68 HETATM 966 ZN ZN A 201 -6.059 -0.556 4.559 1.00 0.00 ZN HETATM 967 ZN ZN A 401 8.179 -2.114 5.034 1.00 0.00 ZN