USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 289 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 68 TYR OH : rot 180:sc= -0.178 USER MOD Set 1.2: A 80 ASN : amide:sc= -1.03 K(o=-1.2,f=1.5) USER MOD Set 2.1: A 56 GLN : amide:sc= -4.43 K(o=-7.6,f=-17!) USER MOD Set 2.2: A 57 ASN : amide:sc= -3.21 X(o=-7.6,f=-8!) USER MOD Single : A 45 SER OG : rot 37:sc= 0.173 USER MOD Single : A 49 GLN : amide:sc= -0.291 K(o=-0.29,f=-2.1!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.235 X(o=-0.24,f=-0.19) USER MOD Single : A 66 GLN : amide:sc= -0.187 K(o=-0.19,f=-1.2) USER MOD Single : A 67 SER OG : rot 180:sc= -0.414 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.033 USER MOD Single : A 84 HIS : no HD1:sc= -0.366 X(o=-0.37,f=0) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 1.563 -16.112 -8.106 1.00 0.00 N ATOM 2 CA SER A 45 1.029 -17.336 -7.443 1.00 0.00 C ATOM 3 C SER A 45 -0.469 -17.485 -7.732 1.00 0.00 C ATOM 4 O SER A 45 -0.952 -18.568 -8.003 1.00 0.00 O ATOM 5 CB SER A 45 1.267 -17.115 -5.950 1.00 0.00 C ATOM 6 OG SER A 45 2.663 -16.999 -5.710 1.00 0.00 O ATOM 0 HA SER A 45 1.513 -18.244 -7.803 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.753 -16.213 -5.617 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.856 -17.946 -5.377 1.00 0.00 H new ATOM 0 HG SER A 45 3.083 -16.516 -6.452 1.00 0.00 H new ATOM 14 N ASP A 46 -1.202 -16.402 -7.676 1.00 0.00 N ATOM 15 CA ASP A 46 -2.669 -16.469 -7.946 1.00 0.00 C ATOM 16 C ASP A 46 -3.042 -15.510 -9.080 1.00 0.00 C ATOM 17 O ASP A 46 -3.458 -14.390 -8.845 1.00 0.00 O ATOM 18 CB ASP A 46 -3.332 -16.036 -6.638 1.00 0.00 C ATOM 19 CG ASP A 46 -4.842 -16.273 -6.728 1.00 0.00 C ATOM 20 OD1 ASP A 46 -5.231 -17.279 -7.298 1.00 0.00 O ATOM 21 OD2 ASP A 46 -5.582 -15.444 -6.226 1.00 0.00 O ATOM 0 H ASP A 46 -0.846 -15.472 -7.454 1.00 0.00 H new ATOM 0 HA ASP A 46 -2.988 -17.465 -8.255 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.914 -16.598 -5.803 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.129 -14.982 -6.447 1.00 0.00 H new ATOM 26 N GLY A 47 -2.897 -15.944 -10.306 1.00 0.00 N ATOM 27 CA GLY A 47 -3.241 -15.066 -11.463 1.00 0.00 C ATOM 28 C GLY A 47 -1.956 -14.585 -12.140 1.00 0.00 C ATOM 29 O GLY A 47 -0.934 -14.420 -11.501 1.00 0.00 O ATOM 0 H GLY A 47 -2.554 -16.872 -10.555 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.858 -15.612 -12.177 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -3.827 -14.212 -11.123 1.00 0.00 H new ATOM 33 N ASP A 48 -2.004 -14.360 -13.429 1.00 0.00 N ATOM 34 CA ASP A 48 -0.788 -13.890 -14.158 1.00 0.00 C ATOM 35 C ASP A 48 -1.048 -12.518 -14.789 1.00 0.00 C ATOM 36 O ASP A 48 -0.795 -12.308 -15.961 1.00 0.00 O ATOM 37 CB ASP A 48 -0.542 -14.941 -15.240 1.00 0.00 C ATOM 38 CG ASP A 48 0.736 -14.599 -16.005 1.00 0.00 C ATOM 39 OD1 ASP A 48 1.675 -14.137 -15.376 1.00 0.00 O ATOM 40 OD2 ASP A 48 0.757 -14.805 -17.208 1.00 0.00 O ATOM 0 H ASP A 48 -2.835 -14.482 -14.008 1.00 0.00 H new ATOM 0 HA ASP A 48 0.072 -13.778 -13.498 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -0.454 -15.929 -14.788 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.389 -14.978 -15.925 1.00 0.00 H new ATOM 45 N GLN A 49 -1.550 -11.587 -14.019 1.00 0.00 N ATOM 46 CA GLN A 49 -1.829 -10.222 -14.567 1.00 0.00 C ATOM 47 C GLN A 49 -0.532 -9.579 -15.065 1.00 0.00 C ATOM 48 O GLN A 49 -0.528 -8.843 -16.033 1.00 0.00 O ATOM 49 CB GLN A 49 -2.404 -9.425 -13.395 1.00 0.00 C ATOM 50 CG GLN A 49 -3.761 -10.007 -12.995 1.00 0.00 C ATOM 51 CD GLN A 49 -4.765 -9.792 -14.128 1.00 0.00 C ATOM 52 OE1 GLN A 49 -5.242 -8.693 -14.332 1.00 0.00 O ATOM 53 NE2 GLN A 49 -5.107 -10.802 -14.881 1.00 0.00 N ATOM 0 H GLN A 49 -1.780 -11.712 -13.033 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.517 -10.253 -15.412 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.719 -9.459 -12.548 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.514 -8.377 -13.674 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.663 -11.071 -12.780 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.119 -9.529 -12.083 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.707 -11.724 -14.710 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.775 -10.669 -15.641 1.00 0.00 H new ATOM 62 N CYS A 50 0.565 -9.854 -14.407 1.00 0.00 N ATOM 63 CA CYS A 50 1.869 -9.262 -14.833 1.00 0.00 C ATOM 64 C CYS A 50 2.589 -10.209 -15.796 1.00 0.00 C ATOM 65 O CYS A 50 3.763 -10.489 -15.642 1.00 0.00 O ATOM 66 CB CYS A 50 2.673 -9.098 -13.541 1.00 0.00 C ATOM 67 SG CYS A 50 1.825 -7.939 -12.438 1.00 0.00 S ATOM 0 H CYS A 50 0.614 -10.464 -13.591 1.00 0.00 H new ATOM 0 HA CYS A 50 1.741 -8.314 -15.355 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.790 -10.064 -13.049 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.674 -8.732 -13.768 1.00 0.00 H new ATOM 72 N ALA A 51 1.891 -10.704 -16.787 1.00 0.00 N ATOM 73 CA ALA A 51 2.527 -11.638 -17.766 1.00 0.00 C ATOM 74 C ALA A 51 3.419 -10.860 -18.738 1.00 0.00 C ATOM 75 O ALA A 51 4.619 -11.056 -18.782 1.00 0.00 O ATOM 76 CB ALA A 51 1.363 -12.291 -18.513 1.00 0.00 C ATOM 0 H ALA A 51 0.907 -10.501 -16.961 1.00 0.00 H new ATOM 0 HA ALA A 51 3.160 -12.377 -17.275 1.00 0.00 H new ATOM 0 HB1 ALA A 51 1.752 -12.992 -19.251 1.00 0.00 H new ATOM 0 HB2 ALA A 51 0.730 -12.825 -17.804 1.00 0.00 H new ATOM 0 HB3 ALA A 51 0.777 -11.522 -19.016 1.00 0.00 H new ATOM 82 N SER A 52 2.839 -9.982 -19.516 1.00 0.00 N ATOM 83 CA SER A 52 3.647 -9.187 -20.490 1.00 0.00 C ATOM 84 C SER A 52 3.977 -7.809 -19.909 1.00 0.00 C ATOM 85 O SER A 52 4.164 -6.849 -20.631 1.00 0.00 O ATOM 86 CB SER A 52 2.755 -9.048 -21.723 1.00 0.00 C ATOM 87 OG SER A 52 3.570 -8.856 -22.872 1.00 0.00 O ATOM 0 H SER A 52 1.839 -9.781 -19.519 1.00 0.00 H new ATOM 0 HA SER A 52 4.597 -9.667 -20.724 1.00 0.00 H new ATOM 0 HB2 SER A 52 2.140 -9.940 -21.844 1.00 0.00 H new ATOM 0 HB3 SER A 52 2.074 -8.206 -21.601 1.00 0.00 H new ATOM 0 HG SER A 52 3.001 -8.768 -23.665 1.00 0.00 H new ATOM 93 N SER A 53 4.052 -7.706 -18.601 1.00 0.00 N ATOM 94 CA SER A 53 4.372 -6.392 -17.950 1.00 0.00 C ATOM 95 C SER A 53 3.437 -5.282 -18.466 1.00 0.00 C ATOM 96 O SER A 53 3.835 -4.477 -19.284 1.00 0.00 O ATOM 97 CB SER A 53 5.823 -6.093 -18.329 1.00 0.00 C ATOM 98 OG SER A 53 6.317 -5.045 -17.506 1.00 0.00 O ATOM 0 H SER A 53 3.905 -8.480 -17.953 1.00 0.00 H new ATOM 0 HA SER A 53 4.235 -6.435 -16.869 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.435 -6.987 -18.206 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.885 -5.807 -19.379 1.00 0.00 H new ATOM 0 HG SER A 53 7.247 -4.852 -17.745 1.00 0.00 H new ATOM 104 N PRO A 54 2.218 -5.267 -17.970 1.00 0.00 N ATOM 105 CA PRO A 54 1.244 -4.233 -18.402 1.00 0.00 C ATOM 106 C PRO A 54 1.621 -2.860 -17.831 1.00 0.00 C ATOM 107 O PRO A 54 1.204 -1.837 -18.339 1.00 0.00 O ATOM 108 CB PRO A 54 -0.081 -4.719 -17.821 1.00 0.00 C ATOM 109 CG PRO A 54 0.298 -5.573 -16.655 1.00 0.00 C ATOM 110 CD PRO A 54 1.633 -6.188 -16.978 1.00 0.00 C ATOM 0 HA PRO A 54 1.209 -4.109 -19.484 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.706 -3.882 -17.510 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.650 -5.286 -18.557 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.358 -4.978 -15.744 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.451 -6.346 -16.483 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.260 -6.270 -16.090 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.522 -7.194 -17.384 1.00 0.00 H new ATOM 118 N CYS A 55 2.403 -2.830 -16.779 1.00 0.00 N ATOM 119 CA CYS A 55 2.806 -1.522 -16.173 1.00 0.00 C ATOM 120 C CYS A 55 3.904 -0.874 -17.023 1.00 0.00 C ATOM 121 O CYS A 55 4.959 -1.448 -17.221 1.00 0.00 O ATOM 122 CB CYS A 55 3.344 -1.862 -14.777 1.00 0.00 C ATOM 123 SG CYS A 55 2.086 -2.746 -13.811 1.00 0.00 S ATOM 0 H CYS A 55 2.780 -3.656 -16.313 1.00 0.00 H new ATOM 0 HA CYS A 55 1.973 -0.820 -16.121 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.241 -2.475 -14.865 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.633 -0.947 -14.259 1.00 0.00 H new ATOM 128 N GLN A 56 3.665 0.311 -17.528 1.00 0.00 N ATOM 129 CA GLN A 56 4.699 0.990 -18.371 1.00 0.00 C ATOM 130 C GLN A 56 5.386 2.113 -17.580 1.00 0.00 C ATOM 131 O GLN A 56 5.335 2.151 -16.366 1.00 0.00 O ATOM 132 CB GLN A 56 3.931 1.550 -19.576 1.00 0.00 C ATOM 133 CG GLN A 56 2.848 2.528 -19.106 1.00 0.00 C ATOM 134 CD GLN A 56 2.771 3.713 -20.071 1.00 0.00 C ATOM 135 OE1 GLN A 56 3.466 4.695 -19.902 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.948 3.663 -21.083 1.00 0.00 N ATOM 0 H GLN A 56 2.801 0.837 -17.394 1.00 0.00 H new ATOM 0 HA GLN A 56 5.490 0.307 -18.682 1.00 0.00 H new ATOM 0 HB2 GLN A 56 4.620 2.056 -20.252 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.476 0.734 -20.137 1.00 0.00 H new ATOM 0 HG2 GLN A 56 1.884 2.022 -19.058 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.074 2.880 -18.099 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.364 2.839 -21.225 1.00 0.00 H new ATOM 0 HE22 GLN A 56 1.889 4.448 -21.731 1.00 0.00 H new ATOM 145 N ASN A 57 6.035 3.026 -18.267 1.00 0.00 N ATOM 146 CA ASN A 57 6.738 4.158 -17.577 1.00 0.00 C ATOM 147 C ASN A 57 7.715 3.635 -16.518 1.00 0.00 C ATOM 148 O ASN A 57 7.846 4.203 -15.449 1.00 0.00 O ATOM 149 CB ASN A 57 5.634 4.996 -16.925 1.00 0.00 C ATOM 150 CG ASN A 57 4.997 5.906 -17.977 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.624 6.251 -18.958 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.768 6.314 -17.813 1.00 0.00 N ATOM 0 H ASN A 57 6.108 3.035 -19.284 1.00 0.00 H new ATOM 0 HA ASN A 57 7.329 4.745 -18.280 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.878 4.344 -16.487 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.048 5.594 -16.113 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.335 6.922 -18.508 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.240 6.025 -16.989 1.00 0.00 H new ATOM 159 N GLY A 58 8.406 2.561 -16.810 1.00 0.00 N ATOM 160 CA GLY A 58 9.385 1.998 -15.831 1.00 0.00 C ATOM 161 C GLY A 58 8.662 1.604 -14.541 1.00 0.00 C ATOM 162 O GLY A 58 9.195 1.746 -13.456 1.00 0.00 O ATOM 0 H GLY A 58 8.333 2.048 -17.689 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.882 1.128 -16.260 1.00 0.00 H new ATOM 0 HA3 GLY A 58 10.160 2.733 -15.614 1.00 0.00 H new ATOM 166 N GLY A 59 7.454 1.115 -14.653 1.00 0.00 N ATOM 167 CA GLY A 59 6.690 0.712 -13.436 1.00 0.00 C ATOM 168 C GLY A 59 6.804 -0.799 -13.230 1.00 0.00 C ATOM 169 O GLY A 59 6.889 -1.559 -14.176 1.00 0.00 O ATOM 0 H GLY A 59 6.963 0.977 -15.537 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.076 1.238 -12.563 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.643 0.996 -13.542 1.00 0.00 H new ATOM 173 N SER A 60 6.801 -1.237 -11.996 1.00 0.00 N ATOM 174 CA SER A 60 6.903 -2.700 -11.714 1.00 0.00 C ATOM 175 C SER A 60 5.506 -3.289 -11.503 1.00 0.00 C ATOM 176 O SER A 60 4.716 -2.773 -10.735 1.00 0.00 O ATOM 177 CB SER A 60 7.731 -2.801 -10.432 1.00 0.00 C ATOM 178 OG SER A 60 9.055 -3.202 -10.759 1.00 0.00 O ATOM 0 H SER A 60 6.732 -0.642 -11.170 1.00 0.00 H new ATOM 0 HA SER A 60 7.361 -3.251 -12.535 1.00 0.00 H new ATOM 0 HB2 SER A 60 7.746 -1.840 -9.918 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.279 -3.520 -9.749 1.00 0.00 H new ATOM 0 HG SER A 60 9.589 -3.266 -9.940 1.00 0.00 H new ATOM 184 N CYS A 61 5.198 -4.364 -12.185 1.00 0.00 N ATOM 185 CA CYS A 61 3.850 -4.990 -12.035 1.00 0.00 C ATOM 186 C CYS A 61 3.868 -6.035 -10.915 1.00 0.00 C ATOM 187 O CYS A 61 4.744 -6.877 -10.855 1.00 0.00 O ATOM 188 CB CYS A 61 3.570 -5.655 -13.383 1.00 0.00 C ATOM 189 SG CYS A 61 1.842 -6.189 -13.446 1.00 0.00 S ATOM 0 H CYS A 61 5.823 -4.835 -12.839 1.00 0.00 H new ATOM 0 HA CYS A 61 3.085 -4.259 -11.772 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.776 -4.957 -14.194 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.231 -6.510 -13.523 1.00 0.00 H new ATOM 194 N LYS A 62 2.902 -5.985 -10.035 1.00 0.00 N ATOM 195 CA LYS A 62 2.847 -6.973 -8.916 1.00 0.00 C ATOM 196 C LYS A 62 1.455 -7.606 -8.840 1.00 0.00 C ATOM 197 O LYS A 62 0.454 -6.916 -8.779 1.00 0.00 O ATOM 198 CB LYS A 62 3.137 -6.159 -7.654 1.00 0.00 C ATOM 199 CG LYS A 62 3.840 -7.046 -6.625 1.00 0.00 C ATOM 200 CD LYS A 62 5.331 -7.135 -6.959 1.00 0.00 C ATOM 201 CE LYS A 62 6.140 -7.238 -5.665 1.00 0.00 C ATOM 202 NZ LYS A 62 7.548 -7.438 -6.107 1.00 0.00 N ATOM 0 H LYS A 62 2.146 -5.300 -10.043 1.00 0.00 H new ATOM 0 HA LYS A 62 3.560 -7.787 -9.047 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.763 -5.301 -7.898 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.208 -5.768 -7.239 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.705 -6.637 -5.624 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.397 -8.042 -6.625 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.522 -8.003 -7.589 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.641 -6.256 -7.525 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.039 -6.335 -5.063 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.797 -8.070 -5.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 8.165 -7.518 -5.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.614 -8.309 -6.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 7.849 -6.627 -6.685 1.00 0.00 H new ATOM 216 N ASP A 63 1.385 -8.913 -8.846 1.00 0.00 N ATOM 217 CA ASP A 63 0.057 -9.598 -8.774 1.00 0.00 C ATOM 218 C ASP A 63 -0.597 -9.341 -7.413 1.00 0.00 C ATOM 219 O ASP A 63 -0.063 -9.703 -6.381 1.00 0.00 O ATOM 220 CB ASP A 63 0.355 -11.090 -8.964 1.00 0.00 C ATOM 221 CG ASP A 63 1.322 -11.574 -7.878 1.00 0.00 C ATOM 222 OD1 ASP A 63 2.515 -11.368 -8.041 1.00 0.00 O ATOM 223 OD2 ASP A 63 0.855 -12.142 -6.905 1.00 0.00 O ATOM 0 H ASP A 63 2.190 -9.537 -8.898 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.635 -9.231 -9.531 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.571 -11.663 -8.919 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.788 -11.260 -9.950 1.00 0.00 H new ATOM 228 N GLN A 64 -1.750 -8.720 -7.406 1.00 0.00 N ATOM 229 CA GLN A 64 -2.446 -8.434 -6.115 1.00 0.00 C ATOM 230 C GLN A 64 -3.796 -9.158 -6.066 1.00 0.00 C ATOM 231 O GLN A 64 -4.839 -8.539 -5.986 1.00 0.00 O ATOM 232 CB GLN A 64 -2.644 -6.917 -6.100 1.00 0.00 C ATOM 233 CG GLN A 64 -1.342 -6.235 -5.676 1.00 0.00 C ATOM 234 CD GLN A 64 -1.055 -6.550 -4.206 1.00 0.00 C ATOM 235 OE1 GLN A 64 -0.013 -7.086 -3.879 1.00 0.00 O ATOM 236 NE2 GLN A 64 -1.940 -6.239 -3.300 1.00 0.00 N ATOM 0 H GLN A 64 -2.240 -8.398 -8.241 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.875 -8.778 -5.253 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.944 -6.569 -7.089 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.447 -6.651 -5.412 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.518 -6.581 -6.300 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.420 -5.157 -5.819 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -2.814 -5.790 -3.574 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -1.758 -6.445 -2.318 1.00 0.00 H new ATOM 245 N LEU A 65 -3.779 -10.470 -6.108 1.00 0.00 N ATOM 246 CA LEU A 65 -5.053 -11.265 -6.062 1.00 0.00 C ATOM 247 C LEU A 65 -6.014 -10.824 -7.173 1.00 0.00 C ATOM 248 O LEU A 65 -6.654 -9.795 -7.082 1.00 0.00 O ATOM 249 CB LEU A 65 -5.664 -10.992 -4.681 1.00 0.00 C ATOM 250 CG LEU A 65 -5.095 -11.986 -3.667 1.00 0.00 C ATOM 251 CD1 LEU A 65 -4.998 -11.317 -2.295 1.00 0.00 C ATOM 252 CD2 LEU A 65 -6.019 -13.202 -3.575 1.00 0.00 C ATOM 0 H LEU A 65 -2.930 -11.031 -6.173 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.864 -12.327 -6.217 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.443 -9.971 -4.369 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.749 -11.084 -4.727 1.00 0.00 H new ATOM 0 HG LEU A 65 -4.103 -12.304 -3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -4.593 -12.025 -1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.342 -10.449 -2.359 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -5.990 -10.999 -1.974 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -5.615 -13.912 -2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -7.010 -12.882 -3.254 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.090 -13.680 -4.552 1.00 0.00 H new ATOM 264 N GLN A 66 -6.125 -11.610 -8.220 1.00 0.00 N ATOM 265 CA GLN A 66 -7.044 -11.270 -9.364 1.00 0.00 C ATOM 266 C GLN A 66 -6.552 -10.014 -10.094 1.00 0.00 C ATOM 267 O GLN A 66 -6.091 -10.086 -11.217 1.00 0.00 O ATOM 268 CB GLN A 66 -8.438 -11.039 -8.756 1.00 0.00 C ATOM 269 CG GLN A 66 -9.500 -11.710 -9.632 1.00 0.00 C ATOM 270 CD GLN A 66 -9.306 -13.226 -9.597 1.00 0.00 C ATOM 271 OE1 GLN A 66 -8.904 -13.777 -8.591 1.00 0.00 O ATOM 272 NE2 GLN A 66 -9.577 -13.930 -10.662 1.00 0.00 N ATOM 0 H GLN A 66 -5.613 -12.484 -8.335 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.071 -12.075 -10.099 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.477 -11.445 -7.745 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.639 -9.971 -8.678 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.497 -11.452 -9.275 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.424 -11.346 -10.657 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -9.914 -13.468 -11.506 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -9.451 -14.942 -10.650 1.00 0.00 H new ATOM 281 N SER A 67 -6.645 -8.870 -9.467 1.00 0.00 N ATOM 282 CA SER A 67 -6.181 -7.610 -10.123 1.00 0.00 C ATOM 283 C SER A 67 -4.674 -7.435 -9.914 1.00 0.00 C ATOM 284 O SER A 67 -4.026 -8.262 -9.301 1.00 0.00 O ATOM 285 CB SER A 67 -6.952 -6.492 -9.424 1.00 0.00 C ATOM 286 OG SER A 67 -6.421 -5.235 -9.823 1.00 0.00 O ATOM 0 H SER A 67 -7.023 -8.753 -8.527 1.00 0.00 H new ATOM 0 HA SER A 67 -6.357 -7.613 -11.199 1.00 0.00 H new ATOM 0 HB2 SER A 67 -8.010 -6.550 -9.679 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.878 -6.604 -8.342 1.00 0.00 H new ATOM 0 HG SER A 67 -6.915 -4.515 -9.378 1.00 0.00 H new ATOM 292 N TYR A 68 -4.115 -6.365 -10.419 1.00 0.00 N ATOM 293 CA TYR A 68 -2.648 -6.131 -10.252 1.00 0.00 C ATOM 294 C TYR A 68 -2.382 -4.686 -9.821 1.00 0.00 C ATOM 295 O TYR A 68 -3.276 -3.862 -9.791 1.00 0.00 O ATOM 296 CB TYR A 68 -2.028 -6.404 -11.630 1.00 0.00 C ATOM 297 CG TYR A 68 -2.657 -5.506 -12.674 1.00 0.00 C ATOM 298 CD1 TYR A 68 -2.241 -4.174 -12.791 1.00 0.00 C ATOM 299 CD2 TYR A 68 -3.653 -6.007 -13.520 1.00 0.00 C ATOM 300 CE1 TYR A 68 -2.822 -3.343 -13.757 1.00 0.00 C ATOM 301 CE2 TYR A 68 -4.235 -5.175 -14.485 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.819 -3.843 -14.602 1.00 0.00 C ATOM 303 OH TYR A 68 -4.391 -3.024 -15.555 1.00 0.00 O ATOM 0 H TYR A 68 -4.611 -5.642 -10.940 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.221 -6.775 -9.483 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.952 -6.233 -11.593 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.175 -7.449 -11.902 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -1.473 -3.788 -12.137 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -3.973 -7.035 -13.429 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -2.501 -2.316 -13.850 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -5.004 -5.560 -15.138 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.065 -3.528 -16.058 1.00 0.00 H new ATOM 313 N ILE A 69 -1.155 -4.380 -9.492 1.00 0.00 N ATOM 314 CA ILE A 69 -0.808 -2.994 -9.064 1.00 0.00 C ATOM 315 C ILE A 69 0.527 -2.577 -9.693 1.00 0.00 C ATOM 316 O ILE A 69 1.524 -3.264 -9.560 1.00 0.00 O ATOM 317 CB ILE A 69 -0.705 -3.062 -7.534 1.00 0.00 C ATOM 318 CG1 ILE A 69 -0.357 -1.678 -6.982 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.380 -4.061 -7.123 1.00 0.00 C ATOM 320 CD1 ILE A 69 -0.794 -1.587 -5.518 1.00 0.00 C ATOM 0 H ILE A 69 -0.373 -5.035 -9.502 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.548 -2.258 -9.378 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.663 -3.389 -7.129 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.715 -1.501 -7.064 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -0.853 -0.905 -7.569 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.445 -4.101 -6.036 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.129 -5.049 -7.508 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.340 -3.745 -7.532 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -0.546 -0.601 -5.125 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -1.870 -1.745 -5.449 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -0.277 -2.350 -4.936 1.00 0.00 H new ATOM 332 N CYS A 70 0.548 -1.464 -10.382 1.00 0.00 N ATOM 333 CA CYS A 70 1.814 -1.006 -11.026 1.00 0.00 C ATOM 334 C CYS A 70 2.591 -0.082 -10.086 1.00 0.00 C ATOM 335 O CYS A 70 2.040 0.831 -9.502 1.00 0.00 O ATOM 336 CB CYS A 70 1.376 -0.235 -12.274 1.00 0.00 C ATOM 337 SG CYS A 70 0.644 -1.374 -13.474 1.00 0.00 S ATOM 0 H CYS A 70 -0.257 -0.854 -10.526 1.00 0.00 H new ATOM 0 HA CYS A 70 2.469 -1.843 -11.267 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.654 0.535 -12.002 1.00 0.00 H new ATOM 0 HB3 CYS A 70 2.232 0.274 -12.717 1.00 0.00 H new ATOM 342 N PHE A 71 3.873 -0.307 -9.954 1.00 0.00 N ATOM 343 CA PHE A 71 4.705 0.562 -9.069 1.00 0.00 C ATOM 344 C PHE A 71 5.389 1.635 -9.917 1.00 0.00 C ATOM 345 O PHE A 71 6.477 1.435 -10.426 1.00 0.00 O ATOM 346 CB PHE A 71 5.739 -0.375 -8.444 1.00 0.00 C ATOM 347 CG PHE A 71 5.109 -1.121 -7.292 1.00 0.00 C ATOM 348 CD1 PHE A 71 4.366 -2.283 -7.533 1.00 0.00 C ATOM 349 CD2 PHE A 71 5.269 -0.651 -5.983 1.00 0.00 C ATOM 350 CE1 PHE A 71 3.783 -2.975 -6.465 1.00 0.00 C ATOM 351 CE2 PHE A 71 4.686 -1.343 -4.915 1.00 0.00 C ATOM 352 CZ PHE A 71 3.943 -2.505 -5.156 1.00 0.00 C ATOM 0 H PHE A 71 4.381 -1.057 -10.422 1.00 0.00 H new ATOM 0 HA PHE A 71 4.119 1.072 -8.305 1.00 0.00 H new ATOM 0 HB2 PHE A 71 6.106 -1.079 -9.191 1.00 0.00 H new ATOM 0 HB3 PHE A 71 6.599 0.196 -8.095 1.00 0.00 H new ATOM 0 HD1 PHE A 71 4.243 -2.645 -8.543 1.00 0.00 H new ATOM 0 HD2 PHE A 71 5.842 0.245 -5.797 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.210 -3.871 -6.651 1.00 0.00 H new ATOM 0 HE2 PHE A 71 4.809 -0.981 -3.905 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.493 -3.039 -4.332 1.00 0.00 H new ATOM 362 N CYS A 72 4.748 2.763 -10.090 1.00 0.00 N ATOM 363 CA CYS A 72 5.343 3.848 -10.927 1.00 0.00 C ATOM 364 C CYS A 72 5.726 5.052 -10.063 1.00 0.00 C ATOM 365 O CYS A 72 5.772 4.971 -8.851 1.00 0.00 O ATOM 366 CB CYS A 72 4.237 4.235 -11.910 1.00 0.00 C ATOM 367 SG CYS A 72 3.826 2.813 -12.951 1.00 0.00 S ATOM 0 H CYS A 72 3.836 2.979 -9.687 1.00 0.00 H new ATOM 0 HA CYS A 72 6.253 3.521 -11.430 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.353 4.568 -11.366 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.563 5.070 -12.530 1.00 0.00 H new ATOM 372 N LEU A 73 5.995 6.168 -10.690 1.00 0.00 N ATOM 373 CA LEU A 73 6.374 7.394 -9.928 1.00 0.00 C ATOM 374 C LEU A 73 5.108 8.109 -9.422 1.00 0.00 C ATOM 375 O LEU A 73 4.029 7.889 -9.942 1.00 0.00 O ATOM 376 CB LEU A 73 7.126 8.269 -10.939 1.00 0.00 C ATOM 377 CG LEU A 73 8.628 8.226 -10.650 1.00 0.00 C ATOM 378 CD1 LEU A 73 9.153 6.808 -10.883 1.00 0.00 C ATOM 379 CD2 LEU A 73 9.353 9.195 -11.585 1.00 0.00 C ATOM 0 H LEU A 73 5.968 6.283 -11.703 1.00 0.00 H new ATOM 0 HA LEU A 73 6.984 7.172 -9.053 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.932 7.918 -11.952 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.765 9.296 -10.883 1.00 0.00 H new ATOM 0 HG LEU A 73 8.807 8.514 -9.614 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.223 6.778 -10.677 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.636 6.115 -10.219 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.975 6.520 -11.919 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.423 9.166 -11.381 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.173 8.905 -12.620 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.980 10.206 -11.422 1.00 0.00 H new ATOM 391 N PRO A 74 5.269 8.941 -8.415 1.00 0.00 N ATOM 392 CA PRO A 74 4.103 9.670 -7.847 1.00 0.00 C ATOM 393 C PRO A 74 3.520 10.669 -8.855 1.00 0.00 C ATOM 394 O PRO A 74 2.435 11.184 -8.660 1.00 0.00 O ATOM 395 CB PRO A 74 4.687 10.389 -6.631 1.00 0.00 C ATOM 396 CG PRO A 74 6.145 10.518 -6.929 1.00 0.00 C ATOM 397 CD PRO A 74 6.521 9.297 -7.724 1.00 0.00 C ATOM 0 HA PRO A 74 3.277 9.006 -7.591 1.00 0.00 H new ATOM 0 HB2 PRO A 74 4.224 11.366 -6.489 1.00 0.00 H new ATOM 0 HB3 PRO A 74 4.519 9.820 -5.716 1.00 0.00 H new ATOM 0 HG2 PRO A 74 6.348 11.428 -7.494 1.00 0.00 H new ATOM 0 HG3 PRO A 74 6.727 10.578 -6.009 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.324 9.509 -8.430 1.00 0.00 H new ATOM 0 HD3 PRO A 74 6.868 8.489 -7.080 1.00 0.00 H new ATOM 405 N ALA A 75 4.222 10.944 -9.929 1.00 0.00 N ATOM 406 CA ALA A 75 3.693 11.907 -10.941 1.00 0.00 C ATOM 407 C ALA A 75 3.050 11.156 -12.116 1.00 0.00 C ATOM 408 O ALA A 75 2.887 11.705 -13.189 1.00 0.00 O ATOM 409 CB ALA A 75 4.916 12.692 -11.415 1.00 0.00 C ATOM 0 H ALA A 75 5.135 10.544 -10.146 1.00 0.00 H new ATOM 0 HA ALA A 75 2.923 12.556 -10.525 1.00 0.00 H new ATOM 0 HB1 ALA A 75 4.611 13.424 -12.163 1.00 0.00 H new ATOM 0 HB2 ALA A 75 5.369 13.207 -10.568 1.00 0.00 H new ATOM 0 HB3 ALA A 75 5.641 12.006 -11.853 1.00 0.00 H new ATOM 415 N PHE A 76 2.688 9.907 -11.925 1.00 0.00 N ATOM 416 CA PHE A 76 2.060 9.131 -13.038 1.00 0.00 C ATOM 417 C PHE A 76 0.656 8.668 -12.642 1.00 0.00 C ATOM 418 O PHE A 76 0.309 8.636 -11.476 1.00 0.00 O ATOM 419 CB PHE A 76 2.981 7.931 -13.250 1.00 0.00 C ATOM 420 CG PHE A 76 4.278 8.394 -13.868 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.180 9.157 -13.117 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.581 8.059 -15.193 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.383 9.583 -13.688 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.786 8.486 -15.765 1.00 0.00 C ATOM 425 CZ PHE A 76 6.688 9.248 -15.011 1.00 0.00 C ATOM 0 H PHE A 76 2.801 9.396 -11.050 1.00 0.00 H new ATOM 0 HA PHE A 76 1.949 9.727 -13.944 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.176 7.436 -12.299 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.498 7.199 -13.897 1.00 0.00 H new ATOM 0 HD1 PHE A 76 4.946 9.417 -12.095 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.886 7.471 -15.774 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.077 10.171 -13.107 1.00 0.00 H new ATOM 0 HE2 PHE A 76 6.020 8.228 -16.787 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.618 9.576 -15.451 1.00 0.00 H new ATOM 435 N GLU A 77 -0.153 8.309 -13.608 1.00 0.00 N ATOM 436 CA GLU A 77 -1.540 7.848 -13.299 1.00 0.00 C ATOM 437 C GLU A 77 -2.012 6.840 -14.352 1.00 0.00 C ATOM 438 O GLU A 77 -1.350 6.612 -15.349 1.00 0.00 O ATOM 439 CB GLU A 77 -2.397 9.113 -13.346 1.00 0.00 C ATOM 440 CG GLU A 77 -3.467 9.047 -12.255 1.00 0.00 C ATOM 441 CD GLU A 77 -2.927 9.686 -10.972 1.00 0.00 C ATOM 442 OE1 GLU A 77 -2.185 9.021 -10.270 1.00 0.00 O ATOM 443 OE2 GLU A 77 -3.268 10.829 -10.716 1.00 0.00 O ATOM 0 H GLU A 77 0.089 8.316 -14.599 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.602 7.348 -12.332 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.771 9.994 -13.203 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.866 9.211 -14.325 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -4.368 9.567 -12.582 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -3.747 8.010 -12.068 1.00 0.00 H new ATOM 450 N GLY A 78 -3.154 6.237 -14.133 1.00 0.00 N ATOM 451 CA GLY A 78 -3.684 5.241 -15.111 1.00 0.00 C ATOM 452 C GLY A 78 -3.561 3.834 -14.526 1.00 0.00 C ATOM 453 O GLY A 78 -2.684 3.561 -13.726 1.00 0.00 O ATOM 0 H GLY A 78 -3.743 6.393 -13.315 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.727 5.461 -15.341 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.131 5.306 -16.048 1.00 0.00 H new ATOM 457 N ARG A 79 -4.433 2.937 -14.918 1.00 0.00 N ATOM 458 CA ARG A 79 -4.369 1.538 -14.387 1.00 0.00 C ATOM 459 C ARG A 79 -3.020 0.905 -14.739 1.00 0.00 C ATOM 460 O ARG A 79 -2.381 0.282 -13.913 1.00 0.00 O ATOM 461 CB ARG A 79 -5.510 0.789 -15.080 1.00 0.00 C ATOM 462 CG ARG A 79 -6.164 -0.178 -14.089 1.00 0.00 C ATOM 463 CD ARG A 79 -7.444 -0.749 -14.702 1.00 0.00 C ATOM 464 NE ARG A 79 -8.520 0.212 -14.312 1.00 0.00 N ATOM 465 CZ ARG A 79 -9.598 0.371 -15.054 1.00 0.00 C ATOM 466 NH1 ARG A 79 -9.879 -0.450 -16.039 1.00 0.00 N ATOM 467 NH2 ARG A 79 -10.410 1.359 -14.795 1.00 0.00 N ATOM 0 H ARG A 79 -5.187 3.113 -15.583 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.466 1.505 -13.302 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.249 1.497 -15.455 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.129 0.241 -15.941 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.474 -0.985 -13.843 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.394 0.339 -13.157 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.361 -0.830 -15.786 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.651 -1.750 -14.322 1.00 0.00 H new ATOM 0 HE ARG A 79 -8.418 0.756 -13.455 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -9.257 -1.232 -16.244 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -10.719 -0.306 -16.599 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -10.207 1.998 -14.026 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -11.247 1.493 -15.362 1.00 0.00 H new ATOM 481 N ASN A 80 -2.582 1.074 -15.960 1.00 0.00 N ATOM 482 CA ASN A 80 -1.270 0.500 -16.380 1.00 0.00 C ATOM 483 C ASN A 80 -0.227 1.617 -16.480 1.00 0.00 C ATOM 484 O ASN A 80 0.705 1.543 -17.259 1.00 0.00 O ATOM 485 CB ASN A 80 -1.528 -0.120 -17.753 1.00 0.00 C ATOM 486 CG ASN A 80 -2.559 -1.242 -17.621 1.00 0.00 C ATOM 487 OD1 ASN A 80 -3.625 -1.175 -18.201 1.00 0.00 O ATOM 488 ND2 ASN A 80 -2.285 -2.279 -16.877 1.00 0.00 N ATOM 0 H ASN A 80 -3.080 1.588 -16.687 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.889 -0.236 -15.672 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -1.889 0.641 -18.445 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.599 -0.512 -18.167 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.965 -3.033 -16.782 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.390 -2.335 -16.390 1.00 0.00 H new ATOM 495 N CYS A 81 -0.386 2.657 -15.694 1.00 0.00 N ATOM 496 CA CYS A 81 0.578 3.805 -15.723 1.00 0.00 C ATOM 497 C CYS A 81 0.713 4.363 -17.142 1.00 0.00 C ATOM 498 O CYS A 81 1.801 4.638 -17.608 1.00 0.00 O ATOM 499 CB CYS A 81 1.915 3.241 -15.238 1.00 0.00 C ATOM 500 SG CYS A 81 1.889 3.100 -13.436 1.00 0.00 S ATOM 0 H CYS A 81 -1.151 2.760 -15.027 1.00 0.00 H new ATOM 0 HA CYS A 81 0.237 4.626 -15.093 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.095 2.264 -15.688 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.732 3.891 -15.551 1.00 0.00 H new ATOM 505 N GLU A 82 -0.389 4.536 -17.826 1.00 0.00 N ATOM 506 CA GLU A 82 -0.333 5.083 -19.216 1.00 0.00 C ATOM 507 C GLU A 82 -0.753 6.559 -19.229 1.00 0.00 C ATOM 508 O GLU A 82 -1.179 7.078 -20.243 1.00 0.00 O ATOM 509 CB GLU A 82 -1.317 4.229 -20.027 1.00 0.00 C ATOM 510 CG GLU A 82 -2.724 4.328 -19.427 1.00 0.00 C ATOM 511 CD GLU A 82 -3.752 3.858 -20.459 1.00 0.00 C ATOM 512 OE1 GLU A 82 -3.974 2.662 -20.542 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.300 4.703 -21.147 1.00 0.00 O ATOM 0 H GLU A 82 -1.325 4.322 -17.482 1.00 0.00 H new ATOM 0 HA GLU A 82 0.674 5.041 -19.631 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.332 4.564 -21.064 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.989 3.190 -20.033 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.791 3.717 -18.527 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.933 5.356 -19.131 1.00 0.00 H new ATOM 520 N THR A 83 -0.635 7.237 -18.112 1.00 0.00 N ATOM 521 CA THR A 83 -1.027 8.677 -18.061 1.00 0.00 C ATOM 522 C THR A 83 -0.036 9.464 -17.197 1.00 0.00 C ATOM 523 O THR A 83 -0.020 9.338 -15.987 1.00 0.00 O ATOM 524 CB THR A 83 -2.418 8.687 -17.426 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.291 7.868 -18.191 1.00 0.00 O ATOM 526 CG2 THR A 83 -2.956 10.119 -17.393 1.00 0.00 C ATOM 0 H THR A 83 -0.284 6.853 -17.235 1.00 0.00 H new ATOM 0 HA THR A 83 -1.027 9.141 -19.047 1.00 0.00 H new ATOM 0 HB THR A 83 -2.356 8.302 -16.408 1.00 0.00 H new ATOM 0 HG1 THR A 83 -4.183 7.872 -17.785 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.947 10.125 -16.940 1.00 0.00 H new ATOM 0 HG22 THR A 83 -2.285 10.746 -16.806 1.00 0.00 H new ATOM 0 HG23 THR A 83 -3.019 10.507 -18.409 1.00 0.00 H new ATOM 534 N HIS A 84 0.789 10.272 -17.813 1.00 0.00 N ATOM 535 CA HIS A 84 1.784 11.071 -17.038 1.00 0.00 C ATOM 536 C HIS A 84 1.133 12.349 -16.502 1.00 0.00 C ATOM 537 O HIS A 84 0.636 13.166 -17.256 1.00 0.00 O ATOM 538 CB HIS A 84 2.887 11.412 -18.040 1.00 0.00 C ATOM 539 CG HIS A 84 4.145 11.770 -17.298 1.00 0.00 C ATOM 540 ND1 HIS A 84 5.406 11.530 -17.822 1.00 0.00 N ATOM 541 CD2 HIS A 84 4.354 12.352 -16.071 1.00 0.00 C ATOM 542 CE1 HIS A 84 6.309 11.961 -16.920 1.00 0.00 C ATOM 543 NE2 HIS A 84 5.720 12.471 -15.836 1.00 0.00 N ATOM 0 H HIS A 84 0.816 10.413 -18.823 1.00 0.00 H new ATOM 0 HA HIS A 84 2.170 10.525 -16.177 1.00 0.00 H new ATOM 0 HB2 HIS A 84 3.070 10.563 -18.699 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.575 12.244 -18.671 1.00 0.00 H new ATOM 0 HD2 HIS A 84 3.576 12.669 -15.392 1.00 0.00 H new ATOM 0 HE1 HIS A 84 7.379 11.901 -17.057 1.00 0.00 H new ATOM 0 HE2 HIS A 84 6.174 12.864 -15.012 1.00 0.00 H new ATOM 551 N LYS A 85 1.133 12.526 -15.205 1.00 0.00 N ATOM 552 CA LYS A 85 0.517 13.749 -14.608 1.00 0.00 C ATOM 553 C LYS A 85 1.522 14.902 -14.611 1.00 0.00 C ATOM 554 O LYS A 85 2.712 14.699 -14.452 1.00 0.00 O ATOM 555 CB LYS A 85 0.158 13.353 -13.176 1.00 0.00 C ATOM 556 CG LYS A 85 -1.066 12.435 -13.190 1.00 0.00 C ATOM 557 CD LYS A 85 -2.323 13.265 -13.457 1.00 0.00 C ATOM 558 CE LYS A 85 -3.335 12.423 -14.240 1.00 0.00 C ATOM 559 NZ LYS A 85 -4.005 13.385 -15.158 1.00 0.00 N ATOM 0 H LYS A 85 1.535 11.873 -14.532 1.00 0.00 H new ATOM 0 HA LYS A 85 -0.355 14.088 -15.167 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.001 12.846 -12.706 1.00 0.00 H new ATOM 0 HB3 LYS A 85 -0.049 14.244 -12.583 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.952 11.671 -13.959 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -1.156 11.916 -12.236 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -2.760 13.595 -12.515 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.066 14.162 -14.021 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -2.840 11.626 -14.795 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -4.054 11.948 -13.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -4.714 12.883 -15.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -4.473 14.128 -14.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -3.297 13.817 -15.786 1.00 0.00 H new ATOM 573 N ASP A 86 1.051 16.111 -14.791 1.00 0.00 N ATOM 574 CA ASP A 86 1.974 17.285 -14.806 1.00 0.00 C ATOM 575 C ASP A 86 1.219 18.555 -14.401 1.00 0.00 C ATOM 576 O ASP A 86 1.347 19.590 -15.028 1.00 0.00 O ATOM 577 CB ASP A 86 2.461 17.388 -16.251 1.00 0.00 C ATOM 578 CG ASP A 86 3.742 18.222 -16.301 1.00 0.00 C ATOM 579 OD1 ASP A 86 3.747 19.299 -15.727 1.00 0.00 O ATOM 580 OD2 ASP A 86 4.696 17.770 -16.911 1.00 0.00 O ATOM 0 H ASP A 86 0.065 16.335 -14.928 1.00 0.00 H new ATOM 0 HA ASP A 86 2.801 17.170 -14.105 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.647 16.393 -16.655 1.00 0.00 H new ATOM 0 HB3 ASP A 86 1.692 17.846 -16.873 1.00 0.00 H new ATOM 585 N ASP A 87 0.431 18.482 -13.354 1.00 0.00 N ATOM 586 CA ASP A 87 -0.346 19.679 -12.888 1.00 0.00 C ATOM 587 C ASP A 87 -1.161 20.281 -14.041 1.00 0.00 C ATOM 588 O ASP A 87 -1.247 19.713 -15.113 1.00 0.00 O ATOM 589 CB ASP A 87 0.703 20.679 -12.393 1.00 0.00 C ATOM 590 CG ASP A 87 1.046 20.378 -10.933 1.00 0.00 C ATOM 591 OD1 ASP A 87 1.869 19.506 -10.706 1.00 0.00 O ATOM 592 OD2 ASP A 87 0.480 21.025 -10.067 1.00 0.00 O ATOM 0 H ASP A 87 0.291 17.639 -12.797 1.00 0.00 H new ATOM 0 HA ASP A 87 -1.058 19.416 -12.105 1.00 0.00 H new ATOM 0 HB2 ASP A 87 1.600 20.616 -13.009 1.00 0.00 H new ATOM 0 HB3 ASP A 87 0.323 21.696 -12.486 1.00 0.00 H new ATOM 597 N GLY A 88 -1.756 21.427 -13.822 1.00 0.00 N ATOM 598 CA GLY A 88 -2.566 22.073 -14.895 1.00 0.00 C ATOM 599 C GLY A 88 -1.936 23.414 -15.275 1.00 0.00 C ATOM 600 O GLY A 88 -0.749 23.501 -15.529 1.00 0.00 O ATOM 0 H GLY A 88 -1.714 21.943 -12.943 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -2.616 21.423 -15.768 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -3.589 22.225 -14.551 1.00 0.00 H new ATOM 604 N SER A 89 -2.724 24.458 -15.311 1.00 0.00 N ATOM 605 CA SER A 89 -2.180 25.802 -15.673 1.00 0.00 C ATOM 606 C SER A 89 -1.666 26.519 -14.421 1.00 0.00 C ATOM 607 O SER A 89 -0.630 27.157 -14.443 1.00 0.00 O ATOM 608 CB SER A 89 -3.363 26.559 -16.275 1.00 0.00 C ATOM 609 OG SER A 89 -3.815 25.873 -17.436 1.00 0.00 O ATOM 0 H SER A 89 -3.723 24.438 -15.105 1.00 0.00 H new ATOM 0 HA SER A 89 -1.343 25.735 -16.368 1.00 0.00 H new ATOM 0 HB2 SER A 89 -4.170 26.636 -15.546 1.00 0.00 H new ATOM 0 HB3 SER A 89 -3.067 27.576 -16.531 1.00 0.00 H new ATOM 0 HG SER A 89 -4.575 26.354 -17.825 1.00 0.00 H new ATOM 615 N ALA A 90 -2.385 26.417 -13.332 1.00 0.00 N ATOM 616 CA ALA A 90 -1.946 27.089 -12.073 1.00 0.00 C ATOM 617 C ALA A 90 -1.074 26.142 -11.243 1.00 0.00 C ATOM 618 O ALA A 90 -1.602 25.158 -10.754 1.00 0.00 O ATOM 619 CB ALA A 90 -3.241 27.416 -11.327 1.00 0.00 C ATOM 620 OXT ALA A 90 0.106 26.420 -11.112 1.00 0.00 O ATOM 0 H ALA A 90 -3.259 25.896 -13.261 1.00 0.00 H new ATOM 0 HA ALA A 90 -1.350 27.981 -12.267 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -3.004 27.914 -10.387 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -3.858 28.073 -11.940 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -3.786 26.494 -11.122 1.00 0.00 H new TER 626 ALA A 90