USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 299 hydrogens (11 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 -140:sc= -0.744 USER MOD Set 1.2: A 80 ASN : amide:sc= 0.487 K(o=-0.26,f=1.2) USER MOD Single : A 45 SER OG : rot 40:sc= 0.877 USER MOD Single : A 49 GLN : amide:sc= -0.535 K(o=-0.54,f=-4.8!) 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 56 GLN : amide:sc= -0.562 K(o=-0.56,f=-0.0091) USER MOD Single : A 57 ASN : amide:sc= -1.94 X(o=-1.9,f=-2.2!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.851 K(o=-0.85,f=-0.18) USER MOD Single : A 66 GLN : amide:sc= -0.0181 K(o=-0.018,f=-0.78) USER MOD Single : A 67 SER OG : rot 180:sc= 0.28 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 HIS : no HD1:sc= -3.78! C(o=-3.8!,f=-3.5!) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 SER OG : rot 180:sc= 0.291 USER MOD Single : A 91 FUC O2 : rot 37:sc= 0.0265 USER MOD Single : A 91 FUC O3 : rot -95:sc= 0.00778 USER MOD Single : A 91 FUC O4 : rot -93:sc= 0.00663 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -7.359 -17.655 -7.485 1.00 0.00 N ATOM 2 CA SER A 45 -6.022 -17.868 -8.110 1.00 0.00 C ATOM 3 C SER A 45 -5.478 -16.547 -8.659 1.00 0.00 C ATOM 4 O SER A 45 -6.021 -15.983 -9.590 1.00 0.00 O ATOM 5 CB SER A 45 -6.271 -18.859 -9.246 1.00 0.00 C ATOM 6 OG SER A 45 -7.220 -18.309 -10.150 1.00 0.00 O ATOM 0 HA SER A 45 -5.287 -18.241 -7.397 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.338 -19.075 -9.767 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.638 -19.804 -8.846 1.00 0.00 H new ATOM 0 HG SER A 45 -7.043 -17.353 -10.269 1.00 0.00 H new ATOM 14 N ASP A 46 -4.409 -16.054 -8.088 1.00 0.00 N ATOM 15 CA ASP A 46 -3.820 -14.765 -8.571 1.00 0.00 C ATOM 16 C ASP A 46 -3.141 -14.970 -9.929 1.00 0.00 C ATOM 17 O ASP A 46 -3.230 -14.133 -10.808 1.00 0.00 O ATOM 18 CB ASP A 46 -2.795 -14.358 -7.505 1.00 0.00 C ATOM 19 CG ASP A 46 -1.740 -15.457 -7.343 1.00 0.00 C ATOM 20 OD1 ASP A 46 -2.056 -16.471 -6.742 1.00 0.00 O ATOM 21 OD2 ASP A 46 -0.635 -15.267 -7.824 1.00 0.00 O ATOM 0 H ASP A 46 -3.917 -16.488 -7.307 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.578 -13.995 -8.710 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.315 -13.421 -7.789 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.298 -14.183 -6.554 1.00 0.00 H new ATOM 26 N GLY A 47 -2.466 -16.078 -10.105 1.00 0.00 N ATOM 27 CA GLY A 47 -1.780 -16.347 -11.404 1.00 0.00 C ATOM 28 C GLY A 47 -0.711 -15.281 -11.652 1.00 0.00 C ATOM 29 O GLY A 47 -0.428 -14.463 -10.796 1.00 0.00 O ATOM 0 H GLY A 47 -2.361 -16.810 -9.402 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.324 -17.337 -11.387 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.506 -16.344 -12.217 1.00 0.00 H new ATOM 33 N ASP A 48 -0.118 -15.284 -12.819 1.00 0.00 N ATOM 34 CA ASP A 48 0.934 -14.273 -13.135 1.00 0.00 C ATOM 35 C ASP A 48 0.371 -13.198 -14.068 1.00 0.00 C ATOM 36 O ASP A 48 -0.138 -13.495 -15.133 1.00 0.00 O ATOM 37 CB ASP A 48 2.044 -15.062 -13.832 1.00 0.00 C ATOM 38 CG ASP A 48 2.730 -15.982 -12.822 1.00 0.00 C ATOM 39 OD1 ASP A 48 2.025 -16.683 -12.115 1.00 0.00 O ATOM 40 OD2 ASP A 48 3.948 -15.970 -12.772 1.00 0.00 O ATOM 0 H ASP A 48 -0.319 -15.946 -13.569 1.00 0.00 H new ATOM 0 HA ASP A 48 1.296 -13.761 -12.244 1.00 0.00 H new ATOM 0 HB2 ASP A 48 1.628 -15.650 -14.650 1.00 0.00 H new ATOM 0 HB3 ASP A 48 2.771 -14.378 -14.269 1.00 0.00 H new ATOM 45 N GLN A 49 0.458 -11.953 -13.673 1.00 0.00 N ATOM 46 CA GLN A 49 -0.072 -10.850 -14.530 1.00 0.00 C ATOM 47 C GLN A 49 1.073 -9.959 -15.024 1.00 0.00 C ATOM 48 O GLN A 49 0.983 -9.346 -16.071 1.00 0.00 O ATOM 49 CB GLN A 49 -1.014 -10.062 -13.619 1.00 0.00 C ATOM 50 CG GLN A 49 -2.228 -10.925 -13.272 1.00 0.00 C ATOM 51 CD GLN A 49 -3.201 -10.938 -14.452 1.00 0.00 C ATOM 52 OE1 GLN A 49 -2.801 -10.762 -15.586 1.00 0.00 O ATOM 53 NE2 GLN A 49 -4.472 -11.140 -14.233 1.00 0.00 N ATOM 0 H GLN A 49 0.874 -11.653 -12.792 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.581 -11.226 -15.418 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.493 -9.765 -12.709 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.335 -9.146 -14.115 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.910 -11.941 -13.038 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.723 -10.534 -12.383 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.808 -11.288 -13.281 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.129 -11.150 -15.013 1.00 0.00 H new ATOM 62 N CYS A 50 2.148 -9.885 -14.278 1.00 0.00 N ATOM 63 CA CYS A 50 3.304 -9.034 -14.702 1.00 0.00 C ATOM 64 C CYS A 50 3.924 -9.586 -15.990 1.00 0.00 C ATOM 65 O CYS A 50 4.495 -8.855 -16.775 1.00 0.00 O ATOM 66 CB CYS A 50 4.309 -9.109 -13.552 1.00 0.00 C ATOM 67 SG CYS A 50 3.853 -7.914 -12.270 1.00 0.00 S ATOM 0 H CYS A 50 2.275 -10.377 -13.394 1.00 0.00 H new ATOM 0 HA CYS A 50 3.000 -8.007 -14.907 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.326 -10.116 -13.135 1.00 0.00 H new ATOM 0 HB3 CYS A 50 5.314 -8.899 -13.919 1.00 0.00 H new ATOM 72 N ALA A 51 3.812 -10.873 -16.209 1.00 0.00 N ATOM 73 CA ALA A 51 4.394 -11.483 -17.447 1.00 0.00 C ATOM 74 C ALA A 51 3.794 -10.837 -18.701 1.00 0.00 C ATOM 75 O ALA A 51 4.391 -10.853 -19.761 1.00 0.00 O ATOM 76 CB ALA A 51 4.019 -12.965 -17.381 1.00 0.00 C ATOM 0 H ALA A 51 3.343 -11.529 -15.584 1.00 0.00 H new ATOM 0 HA ALA A 51 5.473 -11.336 -17.501 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.412 -13.479 -18.258 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.443 -13.408 -16.480 1.00 0.00 H new ATOM 0 HB3 ALA A 51 2.934 -13.065 -17.358 1.00 0.00 H new ATOM 82 N SER A 52 2.618 -10.270 -18.588 1.00 0.00 N ATOM 83 CA SER A 52 1.975 -9.621 -19.771 1.00 0.00 C ATOM 84 C SER A 52 2.379 -8.144 -19.867 1.00 0.00 C ATOM 85 O SER A 52 2.244 -7.526 -20.906 1.00 0.00 O ATOM 86 CB SER A 52 0.473 -9.749 -19.521 1.00 0.00 C ATOM 87 OG SER A 52 0.014 -10.990 -20.041 1.00 0.00 O ATOM 0 H SER A 52 2.075 -10.229 -17.725 1.00 0.00 H new ATOM 0 HA SER A 52 2.279 -10.088 -20.708 1.00 0.00 H new ATOM 0 HB2 SER A 52 0.264 -9.690 -18.453 1.00 0.00 H new ATOM 0 HB3 SER A 52 -0.058 -8.924 -19.996 1.00 0.00 H new ATOM 0 HG SER A 52 -0.949 -11.076 -19.881 1.00 0.00 H new ATOM 93 N SER A 53 2.874 -7.568 -18.792 1.00 0.00 N ATOM 94 CA SER A 53 3.288 -6.125 -18.815 1.00 0.00 C ATOM 95 C SER A 53 2.127 -5.238 -19.302 1.00 0.00 C ATOM 96 O SER A 53 2.266 -4.520 -20.274 1.00 0.00 O ATOM 97 CB SER A 53 4.472 -6.054 -19.786 1.00 0.00 C ATOM 98 OG SER A 53 5.490 -6.945 -19.351 1.00 0.00 O ATOM 0 H SER A 53 3.009 -8.038 -17.897 1.00 0.00 H new ATOM 0 HA SER A 53 3.561 -5.765 -17.823 1.00 0.00 H new ATOM 0 HB2 SER A 53 4.148 -6.318 -20.793 1.00 0.00 H new ATOM 0 HB3 SER A 53 4.859 -5.036 -19.832 1.00 0.00 H new ATOM 0 HG SER A 53 6.248 -6.903 -19.971 1.00 0.00 H new ATOM 104 N PRO A 54 1.008 -5.311 -18.611 1.00 0.00 N ATOM 105 CA PRO A 54 -0.170 -4.494 -19.000 1.00 0.00 C ATOM 106 C PRO A 54 0.062 -3.020 -18.656 1.00 0.00 C ATOM 107 O PRO A 54 -0.497 -2.135 -19.276 1.00 0.00 O ATOM 108 CB PRO A 54 -1.305 -5.073 -18.159 1.00 0.00 C ATOM 109 CG PRO A 54 -0.635 -5.690 -16.974 1.00 0.00 C ATOM 110 CD PRO A 54 0.732 -6.139 -17.425 1.00 0.00 C ATOM 0 HA PRO A 54 -0.377 -4.528 -20.070 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -2.007 -4.296 -17.855 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -1.874 -5.814 -18.721 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.555 -4.971 -16.158 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.214 -6.534 -16.600 1.00 0.00 H new ATOM 0 HD2 PRO A 54 1.480 -5.983 -16.647 1.00 0.00 H new ATOM 0 HD3 PRO A 54 0.742 -7.201 -17.669 1.00 0.00 H new ATOM 118 N CYS A 55 0.879 -2.752 -17.668 1.00 0.00 N ATOM 119 CA CYS A 55 1.150 -1.338 -17.272 1.00 0.00 C ATOM 120 C CYS A 55 2.273 -0.753 -18.133 1.00 0.00 C ATOM 121 O CYS A 55 2.911 -1.455 -18.893 1.00 0.00 O ATOM 122 CB CYS A 55 1.565 -1.416 -15.803 1.00 0.00 C ATOM 123 SG CYS A 55 0.166 -2.019 -14.823 1.00 0.00 S ATOM 0 H CYS A 55 1.371 -3.455 -17.117 1.00 0.00 H new ATOM 0 HA CYS A 55 0.284 -0.691 -17.412 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.419 -2.083 -15.689 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.877 -0.434 -15.448 1.00 0.00 H new ATOM 128 N GLN A 56 2.510 0.531 -18.025 1.00 0.00 N ATOM 129 CA GLN A 56 3.584 1.170 -18.845 1.00 0.00 C ATOM 130 C GLN A 56 4.488 2.044 -17.968 1.00 0.00 C ATOM 131 O GLN A 56 4.464 1.963 -16.755 1.00 0.00 O ATOM 132 CB GLN A 56 2.834 2.033 -19.870 1.00 0.00 C ATOM 133 CG GLN A 56 3.437 1.825 -21.265 1.00 0.00 C ATOM 134 CD GLN A 56 2.520 0.923 -22.098 1.00 0.00 C ATOM 135 OE1 GLN A 56 2.334 1.149 -23.276 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.934 -0.097 -21.530 1.00 0.00 N ATOM 0 H GLN A 56 2.006 1.164 -17.404 1.00 0.00 H new ATOM 0 HA GLN A 56 4.231 0.432 -19.320 1.00 0.00 H new ATOM 0 HB2 GLN A 56 1.777 1.768 -19.878 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.897 3.084 -19.590 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.566 2.786 -21.762 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.426 1.375 -21.180 1.00 0.00 H new ATOM 0 HE21 GLN A 56 2.089 -0.288 -20.540 1.00 0.00 H new ATOM 0 HE22 GLN A 56 1.321 -0.702 -22.076 1.00 0.00 H new ATOM 145 N ASN A 57 5.288 2.884 -18.584 1.00 0.00 N ATOM 146 CA ASN A 57 6.210 3.783 -17.815 1.00 0.00 C ATOM 147 C ASN A 57 7.065 2.980 -16.826 1.00 0.00 C ATOM 148 O ASN A 57 7.541 3.507 -15.837 1.00 0.00 O ATOM 149 CB ASN A 57 5.297 4.760 -17.069 1.00 0.00 C ATOM 150 CG ASN A 57 4.741 5.789 -18.055 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.386 6.124 -19.030 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.563 6.310 -17.844 1.00 0.00 N ATOM 0 H ASN A 57 5.342 2.986 -19.597 1.00 0.00 H new ATOM 0 HA ASN A 57 6.907 4.300 -18.475 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.480 4.219 -16.591 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.853 5.262 -16.277 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.185 6.997 -18.496 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.021 6.030 -17.027 1.00 0.00 H new ATOM 159 N GLY A 58 7.268 1.713 -17.090 1.00 0.00 N ATOM 160 CA GLY A 58 8.098 0.871 -16.176 1.00 0.00 C ATOM 161 C GLY A 58 7.472 0.844 -14.779 1.00 0.00 C ATOM 162 O GLY A 58 8.166 0.771 -13.783 1.00 0.00 O ATOM 0 H GLY A 58 6.893 1.224 -17.903 1.00 0.00 H new ATOM 0 HA2 GLY A 58 8.173 -0.143 -16.570 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.112 1.268 -16.122 1.00 0.00 H new ATOM 166 N GLY A 59 6.167 0.901 -14.702 1.00 0.00 N ATOM 167 CA GLY A 59 5.488 0.878 -13.371 1.00 0.00 C ATOM 168 C GLY A 59 5.788 -0.449 -12.670 1.00 0.00 C ATOM 169 O GLY A 59 6.098 -1.438 -13.309 1.00 0.00 O ATOM 0 H GLY A 59 5.541 0.963 -15.505 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.834 1.711 -12.759 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.412 1.000 -13.497 1.00 0.00 H new ATOM 173 N SER A 60 5.699 -0.477 -11.365 1.00 0.00 N ATOM 174 CA SER A 60 5.979 -1.740 -10.618 1.00 0.00 C ATOM 175 C SER A 60 4.693 -2.556 -10.460 1.00 0.00 C ATOM 176 O SER A 60 3.846 -2.239 -9.647 1.00 0.00 O ATOM 177 CB SER A 60 6.501 -1.289 -9.256 1.00 0.00 C ATOM 178 OG SER A 60 7.873 -0.934 -9.372 1.00 0.00 O ATOM 0 H SER A 60 5.444 0.321 -10.784 1.00 0.00 H new ATOM 0 HA SER A 60 6.696 -2.376 -11.136 1.00 0.00 H new ATOM 0 HB2 SER A 60 5.923 -0.438 -8.896 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.381 -2.089 -8.525 1.00 0.00 H new ATOM 183 N CYS A 61 4.540 -3.597 -11.240 1.00 0.00 N ATOM 184 CA CYS A 61 3.308 -4.431 -11.152 1.00 0.00 C ATOM 185 C CYS A 61 3.482 -5.553 -10.118 1.00 0.00 C ATOM 186 O CYS A 61 4.528 -6.166 -10.024 1.00 0.00 O ATOM 187 CB CYS A 61 3.121 -4.992 -12.570 1.00 0.00 C ATOM 188 SG CYS A 61 4.467 -6.134 -13.004 1.00 0.00 S ATOM 0 H CYS A 61 5.220 -3.904 -11.936 1.00 0.00 H new ATOM 0 HA CYS A 61 2.439 -3.861 -10.824 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.164 -5.510 -12.636 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.090 -4.172 -13.288 1.00 0.00 H new ATOM 193 N LYS A 62 2.457 -5.822 -9.350 1.00 0.00 N ATOM 194 CA LYS A 62 2.546 -6.903 -8.324 1.00 0.00 C ATOM 195 C LYS A 62 1.404 -7.903 -8.526 1.00 0.00 C ATOM 196 O LYS A 62 0.255 -7.525 -8.667 1.00 0.00 O ATOM 197 CB LYS A 62 2.409 -6.188 -6.974 1.00 0.00 C ATOM 198 CG LYS A 62 3.492 -6.688 -6.013 1.00 0.00 C ATOM 199 CD LYS A 62 3.904 -5.553 -5.073 1.00 0.00 C ATOM 200 CE LYS A 62 4.671 -4.489 -5.862 1.00 0.00 C ATOM 201 NZ LYS A 62 6.109 -4.808 -5.639 1.00 0.00 N ATOM 0 H LYS A 62 1.560 -5.338 -9.390 1.00 0.00 H new ATOM 0 HA LYS A 62 3.479 -7.463 -8.388 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.500 -5.111 -7.111 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.421 -6.373 -6.552 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.119 -7.535 -5.437 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.357 -7.041 -6.575 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.021 -5.112 -4.610 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.526 -5.942 -4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.418 -4.524 -6.922 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.430 -3.486 -5.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.700 -4.121 -6.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.322 -4.760 -4.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.311 -5.766 -5.990 1.00 0.00 H new ATOM 215 N ASP A 63 1.714 -9.174 -8.545 1.00 0.00 N ATOM 216 CA ASP A 63 0.651 -10.208 -8.743 1.00 0.00 C ATOM 217 C ASP A 63 -0.282 -10.251 -7.530 1.00 0.00 C ATOM 218 O ASP A 63 0.106 -10.662 -6.451 1.00 0.00 O ATOM 219 CB ASP A 63 1.397 -11.539 -8.906 1.00 0.00 C ATOM 220 CG ASP A 63 2.269 -11.807 -7.675 1.00 0.00 C ATOM 221 OD1 ASP A 63 3.229 -11.079 -7.485 1.00 0.00 O ATOM 222 OD2 ASP A 63 1.960 -12.734 -6.946 1.00 0.00 O ATOM 0 H ASP A 63 2.659 -9.542 -8.432 1.00 0.00 H new ATOM 0 HA ASP A 63 0.028 -9.991 -9.611 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.683 -12.351 -9.039 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.017 -11.510 -9.802 1.00 0.00 H new ATOM 227 N GLN A 64 -1.509 -9.831 -7.702 1.00 0.00 N ATOM 228 CA GLN A 64 -2.479 -9.845 -6.567 1.00 0.00 C ATOM 229 C GLN A 64 -3.615 -10.827 -6.862 1.00 0.00 C ATOM 230 O GLN A 64 -3.564 -11.578 -7.818 1.00 0.00 O ATOM 231 CB GLN A 64 -3.011 -8.415 -6.480 1.00 0.00 C ATOM 232 CG GLN A 64 -1.997 -7.537 -5.744 1.00 0.00 C ATOM 233 CD GLN A 64 -2.734 -6.426 -4.992 1.00 0.00 C ATOM 234 OE1 GLN A 64 -2.402 -6.115 -3.866 1.00 0.00 O ATOM 235 NE2 GLN A 64 -3.727 -5.810 -5.573 1.00 0.00 N ATOM 0 H GLN A 64 -1.882 -9.478 -8.583 1.00 0.00 H new ATOM 0 HA GLN A 64 -2.019 -10.162 -5.631 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.191 -8.021 -7.480 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.967 -8.402 -5.956 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -1.417 -8.140 -5.046 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.292 -7.104 -6.454 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -4.006 -6.071 -6.519 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -4.224 -5.067 -5.081 1.00 0.00 H new ATOM 244 N LEU A 65 -4.639 -10.828 -6.046 1.00 0.00 N ATOM 245 CA LEU A 65 -5.784 -11.763 -6.275 1.00 0.00 C ATOM 246 C LEU A 65 -6.438 -11.481 -7.631 1.00 0.00 C ATOM 247 O LEU A 65 -6.732 -10.351 -7.962 1.00 0.00 O ATOM 248 CB LEU A 65 -6.770 -11.482 -5.137 1.00 0.00 C ATOM 249 CG LEU A 65 -6.569 -12.510 -4.019 1.00 0.00 C ATOM 250 CD1 LEU A 65 -6.807 -11.844 -2.663 1.00 0.00 C ATOM 251 CD2 LEU A 65 -7.562 -13.661 -4.200 1.00 0.00 C ATOM 0 H LEU A 65 -4.732 -10.222 -5.231 1.00 0.00 H new ATOM 0 HA LEU A 65 -5.464 -12.805 -6.286 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -6.617 -10.474 -4.750 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -7.794 -11.529 -5.509 1.00 0.00 H new ATOM 0 HG LEU A 65 -5.551 -12.896 -4.061 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -6.664 -12.576 -1.868 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -6.102 -11.023 -2.532 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -7.825 -11.457 -2.621 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -7.420 -14.393 -3.405 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -8.580 -13.273 -4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -7.395 -14.137 -5.166 1.00 0.00 H new ATOM 263 N GLN A 66 -6.665 -12.509 -8.412 1.00 0.00 N ATOM 264 CA GLN A 66 -7.301 -12.336 -9.761 1.00 0.00 C ATOM 265 C GLN A 66 -6.488 -11.359 -10.629 1.00 0.00 C ATOM 266 O GLN A 66 -5.653 -11.774 -11.411 1.00 0.00 O ATOM 267 CB GLN A 66 -8.717 -11.804 -9.492 1.00 0.00 C ATOM 268 CG GLN A 66 -9.675 -12.979 -9.292 1.00 0.00 C ATOM 269 CD GLN A 66 -9.708 -13.365 -7.812 1.00 0.00 C ATOM 270 OE1 GLN A 66 -8.871 -14.115 -7.349 1.00 0.00 O ATOM 271 NE2 GLN A 66 -10.645 -12.880 -7.045 1.00 0.00 N ATOM 0 H GLN A 66 -6.435 -13.473 -8.171 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.334 -13.275 -10.314 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.716 -11.168 -8.607 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -9.050 -11.188 -10.327 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.675 -12.708 -9.630 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.354 -13.830 -9.893 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -11.347 -12.251 -7.434 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -10.675 -13.130 -6.057 1.00 0.00 H new ATOM 280 N SER A 67 -6.723 -10.073 -10.505 1.00 0.00 N ATOM 281 CA SER A 67 -5.962 -9.084 -11.329 1.00 0.00 C ATOM 282 C SER A 67 -4.615 -8.769 -10.672 1.00 0.00 C ATOM 283 O SER A 67 -4.092 -9.553 -9.902 1.00 0.00 O ATOM 284 CB SER A 67 -6.849 -7.840 -11.370 1.00 0.00 C ATOM 285 OG SER A 67 -6.343 -6.934 -12.343 1.00 0.00 O ATOM 0 H SER A 67 -7.409 -9.668 -9.868 1.00 0.00 H new ATOM 0 HA SER A 67 -5.742 -9.460 -12.328 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.874 -8.118 -11.614 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.872 -7.363 -10.390 1.00 0.00 H new ATOM 0 HG SER A 67 -6.911 -6.136 -12.373 1.00 0.00 H new ATOM 291 N TYR A 68 -4.050 -7.629 -10.978 1.00 0.00 N ATOM 292 CA TYR A 68 -2.731 -7.254 -10.384 1.00 0.00 C ATOM 293 C TYR A 68 -2.754 -5.805 -9.894 1.00 0.00 C ATOM 294 O TYR A 68 -3.794 -5.178 -9.826 1.00 0.00 O ATOM 295 CB TYR A 68 -1.715 -7.426 -11.521 1.00 0.00 C ATOM 296 CG TYR A 68 -2.104 -6.561 -12.701 1.00 0.00 C ATOM 297 CD1 TYR A 68 -1.792 -5.196 -12.700 1.00 0.00 C ATOM 298 CD2 TYR A 68 -2.775 -7.124 -13.792 1.00 0.00 C ATOM 299 CE1 TYR A 68 -2.153 -4.396 -13.790 1.00 0.00 C ATOM 300 CE2 TYR A 68 -3.136 -6.324 -14.882 1.00 0.00 C ATOM 301 CZ TYR A 68 -2.825 -4.959 -14.881 1.00 0.00 C ATOM 302 OH TYR A 68 -3.181 -4.169 -15.956 1.00 0.00 O ATOM 0 H TYR A 68 -4.447 -6.939 -11.616 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.482 -7.871 -9.520 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.719 -7.154 -11.173 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.672 -8.472 -11.825 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -1.273 -4.761 -11.859 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -3.015 -8.177 -13.793 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -1.913 -3.343 -13.789 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.654 -6.759 -15.724 1.00 0.00 H new ATOM 0 HH TYR A 68 -4.073 -4.427 -16.270 1.00 0.00 H new ATOM 312 N ILE A 69 -1.609 -5.276 -9.550 1.00 0.00 N ATOM 313 CA ILE A 69 -1.545 -3.871 -9.057 1.00 0.00 C ATOM 314 C ILE A 69 -0.234 -3.214 -9.507 1.00 0.00 C ATOM 315 O ILE A 69 0.835 -3.774 -9.346 1.00 0.00 O ATOM 316 CB ILE A 69 -1.618 -4.000 -7.531 1.00 0.00 C ATOM 317 CG1 ILE A 69 -1.658 -2.608 -6.896 1.00 0.00 C ATOM 318 CG2 ILE A 69 -0.402 -4.770 -7.004 1.00 0.00 C ATOM 319 CD1 ILE A 69 -2.590 -2.633 -5.681 1.00 0.00 C ATOM 0 H ILE A 69 -0.712 -5.760 -9.590 1.00 0.00 H new ATOM 0 HA ILE A 69 -2.346 -3.243 -9.446 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.524 -4.546 -7.268 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.656 -2.305 -6.594 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -2.008 -1.874 -7.622 1.00 0.00 H new ATOM 0 HG21 ILE A 69 -0.467 -4.854 -5.919 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -0.383 -5.767 -7.445 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.510 -4.237 -7.273 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -2.621 -1.643 -5.226 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -3.593 -2.918 -5.998 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -2.220 -3.355 -4.953 1.00 0.00 H new ATOM 331 N CYS A 70 -0.310 -2.038 -10.079 1.00 0.00 N ATOM 332 CA CYS A 70 0.930 -1.351 -10.550 1.00 0.00 C ATOM 333 C CYS A 70 1.181 -0.063 -9.767 1.00 0.00 C ATOM 334 O CYS A 70 0.304 0.767 -9.617 1.00 0.00 O ATOM 335 CB CYS A 70 0.669 -1.024 -12.021 1.00 0.00 C ATOM 336 SG CYS A 70 0.968 -2.494 -13.032 1.00 0.00 S ATOM 0 H CYS A 70 -1.177 -1.525 -10.240 1.00 0.00 H new ATOM 0 HA CYS A 70 1.810 -1.979 -10.409 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.358 -0.683 -12.152 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.318 -0.210 -12.344 1.00 0.00 H new ATOM 341 N PHE A 71 2.384 0.114 -9.287 1.00 0.00 N ATOM 342 CA PHE A 71 2.723 1.354 -8.533 1.00 0.00 C ATOM 343 C PHE A 71 3.452 2.321 -9.468 1.00 0.00 C ATOM 344 O PHE A 71 4.603 2.117 -9.809 1.00 0.00 O ATOM 345 CB PHE A 71 3.643 0.897 -7.400 1.00 0.00 C ATOM 346 CG PHE A 71 2.879 -0.012 -6.468 1.00 0.00 C ATOM 347 CD1 PHE A 71 2.122 0.531 -5.423 1.00 0.00 C ATOM 348 CD2 PHE A 71 2.927 -1.400 -6.650 1.00 0.00 C ATOM 349 CE1 PHE A 71 1.414 -0.312 -4.558 1.00 0.00 C ATOM 350 CE2 PHE A 71 2.219 -2.244 -5.786 1.00 0.00 C ATOM 351 CZ PHE A 71 1.463 -1.700 -4.740 1.00 0.00 C ATOM 0 H PHE A 71 3.150 -0.552 -9.386 1.00 0.00 H new ATOM 0 HA PHE A 71 1.845 1.869 -8.144 1.00 0.00 H new ATOM 0 HB2 PHE A 71 4.508 0.374 -7.808 1.00 0.00 H new ATOM 0 HB3 PHE A 71 4.022 1.761 -6.854 1.00 0.00 H new ATOM 0 HD1 PHE A 71 2.084 1.601 -5.284 1.00 0.00 H new ATOM 0 HD2 PHE A 71 3.510 -1.819 -7.457 1.00 0.00 H new ATOM 0 HE1 PHE A 71 0.831 0.107 -3.751 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.256 -3.314 -5.926 1.00 0.00 H new ATOM 0 HZ PHE A 71 0.917 -2.351 -4.073 1.00 0.00 H new ATOM 361 N CYS A 72 2.783 3.359 -9.901 1.00 0.00 N ATOM 362 CA CYS A 72 3.425 4.334 -10.836 1.00 0.00 C ATOM 363 C CYS A 72 4.470 5.171 -10.097 1.00 0.00 C ATOM 364 O CYS A 72 4.830 4.882 -8.971 1.00 0.00 O ATOM 365 CB CYS A 72 2.293 5.236 -11.350 1.00 0.00 C ATOM 366 SG CYS A 72 0.938 4.256 -12.073 1.00 0.00 S ATOM 0 H CYS A 72 1.819 3.574 -9.648 1.00 0.00 H new ATOM 0 HA CYS A 72 3.935 3.824 -11.653 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.908 5.842 -10.530 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.686 5.924 -12.098 1.00 0.00 H new ATOM 371 N LEU A 73 4.955 6.205 -10.731 1.00 0.00 N ATOM 372 CA LEU A 73 5.981 7.077 -10.088 1.00 0.00 C ATOM 373 C LEU A 73 5.333 8.381 -9.600 1.00 0.00 C ATOM 374 O LEU A 73 4.195 8.659 -9.930 1.00 0.00 O ATOM 375 CB LEU A 73 6.994 7.361 -11.197 1.00 0.00 C ATOM 376 CG LEU A 73 8.123 6.330 -11.143 1.00 0.00 C ATOM 377 CD1 LEU A 73 7.835 5.201 -12.136 1.00 0.00 C ATOM 378 CD2 LEU A 73 9.448 7.002 -11.509 1.00 0.00 C ATOM 0 H LEU A 73 4.683 6.485 -11.673 1.00 0.00 H new ATOM 0 HA LEU A 73 6.444 6.610 -9.219 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.502 7.325 -12.169 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.401 8.366 -11.082 1.00 0.00 H new ATOM 0 HG LEU A 73 8.189 5.920 -10.135 1.00 0.00 H new ATOM 0 HD11 LEU A 73 8.640 4.467 -12.096 1.00 0.00 H new ATOM 0 HD12 LEU A 73 6.892 4.720 -11.876 1.00 0.00 H new ATOM 0 HD13 LEU A 73 7.767 5.611 -13.144 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.252 6.267 -11.470 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.381 7.414 -12.516 1.00 0.00 H new ATOM 0 HD23 LEU A 73 9.656 7.805 -10.802 1.00 0.00 H new ATOM 390 N PRO A 74 6.071 9.151 -8.830 1.00 0.00 N ATOM 391 CA PRO A 74 5.529 10.433 -8.310 1.00 0.00 C ATOM 392 C PRO A 74 5.309 11.428 -9.453 1.00 0.00 C ATOM 393 O PRO A 74 4.520 12.347 -9.338 1.00 0.00 O ATOM 394 CB PRO A 74 6.613 10.920 -7.350 1.00 0.00 C ATOM 395 CG PRO A 74 7.866 10.262 -7.825 1.00 0.00 C ATOM 396 CD PRO A 74 7.457 8.925 -8.381 1.00 0.00 C ATOM 0 HA PRO A 74 4.560 10.323 -7.823 1.00 0.00 H new ATOM 0 HB2 PRO A 74 6.703 12.006 -7.373 1.00 0.00 H new ATOM 0 HB3 PRO A 74 6.385 10.641 -6.321 1.00 0.00 H new ATOM 0 HG2 PRO A 74 8.357 10.866 -8.588 1.00 0.00 H new ATOM 0 HG3 PRO A 74 8.576 10.142 -7.007 1.00 0.00 H new ATOM 0 HD2 PRO A 74 8.101 8.618 -9.205 1.00 0.00 H new ATOM 0 HD3 PRO A 74 7.512 8.142 -7.625 1.00 0.00 H new ATOM 404 N ALA A 75 5.994 11.249 -10.556 1.00 0.00 N ATOM 405 CA ALA A 75 5.819 12.180 -11.708 1.00 0.00 C ATOM 406 C ALA A 75 4.993 11.509 -12.814 1.00 0.00 C ATOM 407 O ALA A 75 5.080 11.880 -13.969 1.00 0.00 O ATOM 408 CB ALA A 75 7.237 12.470 -12.201 1.00 0.00 C ATOM 0 H ALA A 75 6.667 10.497 -10.706 1.00 0.00 H new ATOM 0 HA ALA A 75 5.290 13.090 -11.425 1.00 0.00 H new ATOM 0 HB1 ALA A 75 7.195 13.151 -13.051 1.00 0.00 H new ATOM 0 HB2 ALA A 75 7.815 12.928 -11.398 1.00 0.00 H new ATOM 0 HB3 ALA A 75 7.714 11.538 -12.506 1.00 0.00 H new ATOM 414 N PHE A 76 4.193 10.527 -12.468 1.00 0.00 N ATOM 415 CA PHE A 76 3.363 9.837 -13.501 1.00 0.00 C ATOM 416 C PHE A 76 1.915 9.703 -13.021 1.00 0.00 C ATOM 417 O PHE A 76 1.607 9.960 -11.873 1.00 0.00 O ATOM 418 CB PHE A 76 3.999 8.458 -13.666 1.00 0.00 C ATOM 419 CG PHE A 76 5.211 8.564 -14.560 1.00 0.00 C ATOM 420 CD1 PHE A 76 6.449 8.922 -14.018 1.00 0.00 C ATOM 421 CD2 PHE A 76 5.094 8.301 -15.929 1.00 0.00 C ATOM 422 CE1 PHE A 76 7.574 9.016 -14.844 1.00 0.00 C ATOM 423 CE2 PHE A 76 6.219 8.396 -16.757 1.00 0.00 C ATOM 424 CZ PHE A 76 7.459 8.754 -16.215 1.00 0.00 C ATOM 0 H PHE A 76 4.081 10.176 -11.517 1.00 0.00 H new ATOM 0 HA PHE A 76 3.335 10.390 -14.440 1.00 0.00 H new ATOM 0 HB2 PHE A 76 4.286 8.060 -12.693 1.00 0.00 H new ATOM 0 HB3 PHE A 76 3.278 7.762 -14.095 1.00 0.00 H new ATOM 0 HD1 PHE A 76 6.537 9.126 -12.961 1.00 0.00 H new ATOM 0 HD2 PHE A 76 4.137 8.025 -16.347 1.00 0.00 H new ATOM 0 HE1 PHE A 76 8.531 9.290 -14.425 1.00 0.00 H new ATOM 0 HE2 PHE A 76 6.130 8.193 -17.814 1.00 0.00 H new ATOM 0 HZ PHE A 76 8.327 8.828 -16.854 1.00 0.00 H new ATOM 434 N GLU A 77 1.029 9.300 -13.896 1.00 0.00 N ATOM 435 CA GLU A 77 -0.403 9.143 -13.505 1.00 0.00 C ATOM 436 C GLU A 77 -1.062 8.042 -14.341 1.00 0.00 C ATOM 437 O GLU A 77 -0.464 7.504 -15.255 1.00 0.00 O ATOM 438 CB GLU A 77 -1.044 10.499 -13.801 1.00 0.00 C ATOM 439 CG GLU A 77 -2.092 10.814 -12.730 1.00 0.00 C ATOM 440 CD GLU A 77 -3.234 11.616 -13.354 1.00 0.00 C ATOM 441 OE1 GLU A 77 -3.950 11.057 -14.168 1.00 0.00 O ATOM 442 OE2 GLU A 77 -3.375 12.778 -13.006 1.00 0.00 O ATOM 0 H GLU A 77 1.238 9.072 -14.868 1.00 0.00 H new ATOM 0 HA GLU A 77 -0.518 8.858 -12.459 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.281 11.278 -13.818 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -1.509 10.486 -14.787 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -2.476 9.889 -12.299 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -1.638 11.380 -11.917 1.00 0.00 H new ATOM 449 N GLY A 78 -2.289 7.708 -14.034 1.00 0.00 N ATOM 450 CA GLY A 78 -2.997 6.644 -14.807 1.00 0.00 C ATOM 451 C GLY A 78 -3.099 5.377 -13.957 1.00 0.00 C ATOM 452 O GLY A 78 -2.279 5.131 -13.093 1.00 0.00 O ATOM 0 H GLY A 78 -2.832 8.127 -13.279 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -3.993 6.986 -15.089 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.459 6.432 -15.731 1.00 0.00 H new ATOM 456 N ARG A 79 -4.102 4.571 -14.200 1.00 0.00 N ATOM 457 CA ARG A 79 -4.265 3.311 -13.410 1.00 0.00 C ATOM 458 C ARG A 79 -3.172 2.308 -13.788 1.00 0.00 C ATOM 459 O ARG A 79 -2.685 1.567 -12.955 1.00 0.00 O ATOM 460 CB ARG A 79 -5.645 2.771 -13.792 1.00 0.00 C ATOM 461 CG ARG A 79 -6.262 2.053 -12.591 1.00 0.00 C ATOM 462 CD ARG A 79 -6.828 3.086 -11.613 1.00 0.00 C ATOM 463 NE ARG A 79 -8.199 3.390 -12.124 1.00 0.00 N ATOM 464 CZ ARG A 79 -9.165 3.766 -11.310 1.00 0.00 C ATOM 465 NH1 ARG A 79 -8.921 4.096 -10.063 1.00 0.00 N ATOM 466 NH2 ARG A 79 -10.390 3.822 -11.758 1.00 0.00 N ATOM 0 H ARG A 79 -4.815 4.731 -14.911 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.182 3.485 -12.337 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.291 3.588 -14.112 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.558 2.085 -14.634 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -7.052 1.380 -12.923 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -5.510 1.440 -12.094 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.864 2.691 -10.598 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -6.209 3.983 -11.584 1.00 0.00 H new ATOM 0 HE ARG A 79 -8.391 3.305 -13.122 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -7.967 4.065 -9.705 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -9.686 4.384 -9.453 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -10.590 3.576 -12.728 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -11.147 4.111 -11.138 1.00 0.00 H new ATOM 480 N ASN A 80 -2.786 2.285 -15.037 1.00 0.00 N ATOM 481 CA ASN A 80 -1.723 1.334 -15.481 1.00 0.00 C ATOM 482 C ASN A 80 -0.402 2.078 -15.709 1.00 0.00 C ATOM 483 O ASN A 80 0.439 1.646 -16.473 1.00 0.00 O ATOM 484 CB ASN A 80 -2.243 0.750 -16.796 1.00 0.00 C ATOM 485 CG ASN A 80 -3.263 -0.350 -16.499 1.00 0.00 C ATOM 486 OD1 ASN A 80 -4.439 -0.082 -16.360 1.00 0.00 O ATOM 487 ND2 ASN A 80 -2.859 -1.586 -16.394 1.00 0.00 N ATOM 0 H ASN A 80 -3.162 2.885 -15.771 1.00 0.00 H new ATOM 0 HA ASN A 80 -1.525 0.561 -14.738 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.703 1.534 -17.397 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -1.415 0.345 -17.379 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -3.531 -2.327 -16.195 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.871 -1.811 -16.511 1.00 0.00 H new ATOM 494 N CYS A 81 -0.215 3.199 -15.049 1.00 0.00 N ATOM 495 CA CYS A 81 1.052 3.988 -15.214 1.00 0.00 C ATOM 496 C CYS A 81 1.316 4.277 -16.699 1.00 0.00 C ATOM 497 O CYS A 81 2.347 3.918 -17.238 1.00 0.00 O ATOM 498 CB CYS A 81 2.177 3.115 -14.634 1.00 0.00 C ATOM 499 SG CYS A 81 1.812 2.635 -12.918 1.00 0.00 S ATOM 0 H CYS A 81 -0.889 3.604 -14.399 1.00 0.00 H new ATOM 0 HA CYS A 81 0.988 4.949 -14.704 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.301 2.222 -15.246 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.120 3.660 -14.670 1.00 0.00 H new ATOM 504 N GLU A 82 0.390 4.925 -17.361 1.00 0.00 N ATOM 505 CA GLU A 82 0.582 5.239 -18.810 1.00 0.00 C ATOM 506 C GLU A 82 0.245 6.709 -19.095 1.00 0.00 C ATOM 507 O GLU A 82 -0.072 7.071 -20.213 1.00 0.00 O ATOM 508 CB GLU A 82 -0.381 4.308 -19.556 1.00 0.00 C ATOM 509 CG GLU A 82 -1.820 4.555 -19.089 1.00 0.00 C ATOM 510 CD GLU A 82 -2.786 3.758 -19.965 1.00 0.00 C ATOM 511 OE1 GLU A 82 -2.578 3.729 -21.168 1.00 0.00 O ATOM 512 OE2 GLU A 82 -3.718 3.188 -19.421 1.00 0.00 O ATOM 0 H GLU A 82 -0.490 5.250 -16.961 1.00 0.00 H new ATOM 0 HA GLU A 82 1.615 5.090 -19.124 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -0.305 4.478 -20.630 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.106 3.269 -19.377 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -1.931 4.259 -18.046 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.054 5.618 -19.146 1.00 0.00 H new ATOM 519 N THR A 83 0.312 7.555 -18.096 1.00 0.00 N ATOM 520 CA THR A 83 -0.002 8.998 -18.312 1.00 0.00 C ATOM 521 C THR A 83 1.070 9.877 -17.662 1.00 0.00 C ATOM 522 O THR A 83 1.031 10.143 -16.475 1.00 0.00 O ATOM 523 CB THR A 83 -1.357 9.215 -17.635 1.00 0.00 C ATOM 524 OG1 THR A 83 -2.265 8.213 -18.069 1.00 0.00 O ATOM 525 CG2 THR A 83 -1.899 10.596 -18.006 1.00 0.00 C ATOM 0 H THR A 83 0.571 7.307 -17.141 1.00 0.00 H new ATOM 0 HA THR A 83 -0.028 9.260 -19.370 1.00 0.00 H new ATOM 0 HB THR A 83 -1.239 9.154 -16.553 1.00 0.00 H new ATOM 0 HG1 THR A 83 -3.133 8.349 -17.636 1.00 0.00 H new ATOM 0 HG21 THR A 83 -2.864 10.750 -17.523 1.00 0.00 H new ATOM 0 HG22 THR A 83 -1.200 11.363 -17.672 1.00 0.00 H new ATOM 0 HG23 THR A 83 -2.020 10.661 -19.087 1.00 0.00 H new ATOM 533 N HIS A 84 2.027 10.329 -18.433 1.00 0.00 N ATOM 534 CA HIS A 84 3.109 11.195 -17.868 1.00 0.00 C ATOM 535 C HIS A 84 2.507 12.478 -17.288 1.00 0.00 C ATOM 536 O HIS A 84 1.851 13.233 -17.981 1.00 0.00 O ATOM 537 CB HIS A 84 4.023 11.522 -19.052 1.00 0.00 C ATOM 538 CG HIS A 84 5.452 11.583 -18.585 1.00 0.00 C ATOM 539 ND1 HIS A 84 6.352 10.558 -18.829 1.00 0.00 N ATOM 540 CD2 HIS A 84 6.149 12.537 -17.888 1.00 0.00 C ATOM 541 CE1 HIS A 84 7.531 10.917 -18.287 1.00 0.00 C ATOM 542 NE2 HIS A 84 7.462 12.116 -17.701 1.00 0.00 N ATOM 0 H HIS A 84 2.106 10.136 -19.431 1.00 0.00 H new ATOM 0 HA HIS A 84 3.651 10.701 -17.062 1.00 0.00 H new ATOM 0 HB2 HIS A 84 3.915 10.764 -19.828 1.00 0.00 H new ATOM 0 HB3 HIS A 84 3.734 12.475 -19.495 1.00 0.00 H new ATOM 0 HD2 HIS A 84 5.740 13.473 -17.537 1.00 0.00 H new ATOM 0 HE1 HIS A 84 8.424 10.310 -18.322 1.00 0.00 H new ATOM 0 HE2 HIS A 84 8.210 12.615 -17.220 1.00 0.00 H new ATOM 550 N LYS A 85 2.726 12.728 -16.021 1.00 0.00 N ATOM 551 CA LYS A 85 2.167 13.963 -15.389 1.00 0.00 C ATOM 552 C LYS A 85 2.728 15.211 -16.076 1.00 0.00 C ATOM 553 O LYS A 85 2.040 15.881 -16.822 1.00 0.00 O ATOM 554 CB LYS A 85 2.617 13.909 -13.927 1.00 0.00 C ATOM 555 CG LYS A 85 1.758 12.897 -13.165 1.00 0.00 C ATOM 556 CD LYS A 85 0.441 13.554 -12.749 1.00 0.00 C ATOM 557 CE LYS A 85 0.677 14.440 -11.524 1.00 0.00 C ATOM 558 NZ LYS A 85 -0.622 14.443 -10.796 1.00 0.00 N ATOM 0 H LYS A 85 3.268 12.130 -15.397 1.00 0.00 H new ATOM 0 HA LYS A 85 1.082 14.011 -15.477 1.00 0.00 H new ATOM 0 HB2 LYS A 85 3.668 13.626 -13.869 1.00 0.00 H new ATOM 0 HB3 LYS A 85 2.527 14.895 -13.471 1.00 0.00 H new ATOM 0 HG2 LYS A 85 1.560 12.027 -13.792 1.00 0.00 H new ATOM 0 HG3 LYS A 85 2.293 12.541 -12.284 1.00 0.00 H new ATOM 0 HD2 LYS A 85 0.044 14.150 -13.571 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -0.303 12.790 -12.521 1.00 0.00 H new ATOM 0 HE2 LYS A 85 1.479 14.045 -10.900 1.00 0.00 H new ATOM 0 HE3 LYS A 85 0.968 15.449 -11.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -0.540 15.031 -9.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -1.365 14.830 -11.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -0.870 13.470 -10.524 1.00 0.00 H new ATOM 572 N ASP A 86 3.979 15.528 -15.831 1.00 0.00 N ATOM 573 CA ASP A 86 4.607 16.735 -16.465 1.00 0.00 C ATOM 574 C ASP A 86 3.750 17.986 -16.220 1.00 0.00 C ATOM 575 O ASP A 86 3.250 18.598 -17.145 1.00 0.00 O ATOM 576 CB ASP A 86 4.681 16.415 -17.961 1.00 0.00 C ATOM 577 CG ASP A 86 5.601 17.423 -18.653 1.00 0.00 C ATOM 578 OD1 ASP A 86 5.367 18.611 -18.500 1.00 0.00 O ATOM 579 OD2 ASP A 86 6.523 16.991 -19.325 1.00 0.00 O ATOM 0 H ASP A 86 4.596 14.999 -15.215 1.00 0.00 H new ATOM 0 HA ASP A 86 5.591 16.946 -16.046 1.00 0.00 H new ATOM 0 HB2 ASP A 86 5.056 15.402 -18.109 1.00 0.00 H new ATOM 0 HB3 ASP A 86 3.685 16.453 -18.402 1.00 0.00 H new ATOM 584 N ASP A 87 3.582 18.363 -14.978 1.00 0.00 N ATOM 585 CA ASP A 87 2.759 19.573 -14.662 1.00 0.00 C ATOM 586 C ASP A 87 3.375 20.816 -15.309 1.00 0.00 C ATOM 587 O ASP A 87 4.512 21.162 -15.048 1.00 0.00 O ATOM 588 CB ASP A 87 2.788 19.694 -13.136 1.00 0.00 C ATOM 589 CG ASP A 87 2.079 18.490 -12.514 1.00 0.00 C ATOM 590 OD1 ASP A 87 2.635 17.406 -12.571 1.00 0.00 O ATOM 591 OD2 ASP A 87 0.991 18.672 -11.993 1.00 0.00 O ATOM 0 H ASP A 87 3.979 17.886 -14.168 1.00 0.00 H new ATOM 0 HA ASP A 87 1.741 19.486 -15.042 1.00 0.00 H new ATOM 0 HB2 ASP A 87 3.818 19.744 -12.784 1.00 0.00 H new ATOM 0 HB3 ASP A 87 2.300 20.617 -12.825 1.00 0.00 H new ATOM 596 N GLY A 88 2.631 21.487 -16.150 1.00 0.00 N ATOM 597 CA GLY A 88 3.163 22.710 -16.820 1.00 0.00 C ATOM 598 C GLY A 88 2.006 23.507 -17.426 1.00 0.00 C ATOM 599 O GLY A 88 1.531 24.465 -16.845 1.00 0.00 O ATOM 0 H GLY A 88 1.674 21.239 -16.402 1.00 0.00 H new ATOM 0 HA2 GLY A 88 3.704 23.325 -16.101 1.00 0.00 H new ATOM 0 HA3 GLY A 88 3.873 22.431 -17.599 1.00 0.00 H new ATOM 603 N SER A 89 1.551 23.115 -18.589 1.00 0.00 N ATOM 604 CA SER A 89 0.422 23.844 -19.242 1.00 0.00 C ATOM 605 C SER A 89 -0.122 23.031 -20.419 1.00 0.00 C ATOM 606 O SER A 89 -1.207 22.484 -20.357 1.00 0.00 O ATOM 607 CB SER A 89 1.030 25.157 -19.733 1.00 0.00 C ATOM 608 OG SER A 89 2.219 24.880 -20.461 1.00 0.00 O ATOM 0 H SER A 89 1.914 22.320 -19.115 1.00 0.00 H new ATOM 0 HA SER A 89 -0.411 24.011 -18.560 1.00 0.00 H new ATOM 0 HB2 SER A 89 0.318 25.687 -20.365 1.00 0.00 H new ATOM 0 HB3 SER A 89 1.251 25.808 -18.887 1.00 0.00 H new ATOM 0 HG SER A 89 2.611 25.720 -20.779 1.00 0.00 H new ATOM 614 N ALA A 90 0.626 22.949 -21.490 1.00 0.00 N ATOM 615 CA ALA A 90 0.162 22.173 -22.679 1.00 0.00 C ATOM 616 C ALA A 90 0.751 20.761 -22.652 1.00 0.00 C ATOM 617 O ALA A 90 1.944 20.642 -22.425 1.00 0.00 O ATOM 618 CB ALA A 90 0.685 22.950 -23.887 1.00 0.00 C ATOM 619 OXT ALA A 90 -0.001 19.822 -22.857 1.00 0.00 O ATOM 0 H ALA A 90 1.541 23.388 -21.592 1.00 0.00 H new ATOM 0 HA ALA A 90 -0.922 22.063 -22.703 1.00 0.00 H new ATOM 0 HB1 ALA A 90 0.385 22.442 -24.804 1.00 0.00 H new ATOM 0 HB2 ALA A 90 0.271 23.958 -23.878 1.00 0.00 H new ATOM 0 HB3 ALA A 90 1.773 23.004 -23.842 1.00 0.00 H new TER 625 ALA A 90 HETATM 626 C1 FUC A 91 8.495 -0.497 -8.200 1.00 0.00 C HETATM 627 C2 FUC A 91 9.976 -0.236 -8.487 1.00 0.00 C HETATM 628 C3 FUC A 91 10.085 0.910 -9.496 1.00 0.00 C HETATM 629 C4 FUC A 91 9.417 2.152 -8.901 1.00 0.00 C HETATM 630 C5 FUC A 91 7.949 1.824 -8.607 1.00 0.00 C HETATM 631 C6 FUC A 91 7.196 2.980 -7.977 1.00 0.00 C HETATM 632 O2 FUC A 91 10.583 -1.409 -9.009 1.00 0.00 O HETATM 633 O3 FUC A 91 11.451 1.177 -9.782 1.00 0.00 O HETATM 634 O4 FUC A 91 10.084 2.536 -7.708 1.00 0.00 O HETATM 635 O5 FUC A 91 7.879 0.697 -7.691 1.00 0.00 O HETATM 0 HO4 FUC A 91 9.641 2.122 -6.938 1.00 0.00 H new HETATM 0 HO3 FUC A 91 11.767 1.909 -9.213 1.00 0.00 H new HETATM 0 HO2 FUC A 91 9.946 -1.876 -9.589 1.00 0.00 H new HETATM 0 H63 FUC A 91 7.669 3.251 -7.033 1.00 0.00 H new HETATM 0 H62 FUC A 91 7.214 3.836 -8.651 1.00 0.00 H new HETATM 0 H61 FUC A 91 6.163 2.684 -7.794 1.00 0.00 H new HETATM 0 H5 FUC A 91 7.484 1.598 -9.567 1.00 0.00 H new HETATM 0 H4 FUC A 91 9.474 2.980 -9.607 1.00 0.00 H new HETATM 0 H3 FUC A 91 9.587 0.635 -10.426 1.00 0.00 H new HETATM 0 H2 FUC A 91 10.491 0.036 -7.565 1.00 0.00 H new