USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 95 HIS HE2 : A 95 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 99 HIS HE2 : A 99 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc=0.000515 USER MOD Single : A 74 GLN : amide:sc= -0.0763 X(o=-0.076,f=-0.12) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 GLN : amide:sc= -0.646 K(o=-0.65,f=-3.1) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 SER OG : rot 180:sc= 0.0457 USER MOD Single : A 88 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 89 LYS NZ :NH3+ -163:sc= -0.0187 (180deg=-0.199) USER MOD Single : A 91 SER OG : rot 170:sc= -0.0604 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 100 THR OG1 : rot 180:sc= 0 USER MOD Single : A 102 SER OG : rot 180:sc= 0 USER MOD Single : A 105 SER OG : rot 180:sc= 0 USER MOD Single : A 106 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 67 -22.951 -12.532 -4.667 1.00 0.00 N ATOM 2 CA GLY A 67 -22.194 -11.789 -3.676 1.00 0.00 C ATOM 3 C GLY A 67 -22.704 -10.373 -3.498 1.00 0.00 C ATOM 4 O GLY A 67 -23.893 -10.159 -3.263 1.00 0.00 O ATOM 0 HA2 GLY A 67 -22.241 -12.312 -2.721 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -21.145 -11.760 -3.972 1.00 0.00 H new ATOM 8 N SER A 68 -21.803 -9.402 -3.610 1.00 0.00 N ATOM 9 CA SER A 68 -22.167 -7.999 -3.454 1.00 0.00 C ATOM 10 C SER A 68 -21.009 -7.089 -3.852 1.00 0.00 C ATOM 11 O SER A 68 -19.867 -7.309 -3.450 1.00 0.00 O ATOM 12 CB SER A 68 -22.581 -7.715 -2.009 1.00 0.00 C ATOM 13 OG SER A 68 -23.130 -6.415 -1.882 1.00 0.00 O ATOM 0 H SER A 68 -20.815 -9.562 -3.808 1.00 0.00 H new ATOM 0 HA SER A 68 -23.010 -7.793 -4.113 1.00 0.00 H new ATOM 0 HB2 SER A 68 -23.312 -8.455 -1.685 1.00 0.00 H new ATOM 0 HB3 SER A 68 -21.716 -7.813 -1.353 1.00 0.00 H new ATOM 0 HG SER A 68 -23.388 -6.259 -0.950 1.00 0.00 H new ATOM 19 N SER A 69 -21.313 -6.067 -4.646 1.00 0.00 N ATOM 20 CA SER A 69 -20.298 -5.125 -5.102 1.00 0.00 C ATOM 21 C SER A 69 -20.934 -3.809 -5.537 1.00 0.00 C ATOM 22 O SER A 69 -22.119 -3.756 -5.862 1.00 0.00 O ATOM 23 CB SER A 69 -19.499 -5.726 -6.261 1.00 0.00 C ATOM 24 OG SER A 69 -18.368 -4.929 -6.567 1.00 0.00 O ATOM 0 H SER A 69 -22.254 -5.870 -4.987 1.00 0.00 H new ATOM 0 HA SER A 69 -19.623 -4.924 -4.270 1.00 0.00 H new ATOM 0 HB2 SER A 69 -19.178 -6.735 -6.001 1.00 0.00 H new ATOM 0 HB3 SER A 69 -20.137 -5.811 -7.141 1.00 0.00 H new ATOM 0 HG SER A 69 -17.873 -5.335 -7.309 1.00 0.00 H new ATOM 30 N GLY A 70 -20.136 -2.745 -5.539 1.00 0.00 N ATOM 31 CA GLY A 70 -20.638 -1.442 -5.935 1.00 0.00 C ATOM 32 C GLY A 70 -21.276 -0.692 -4.783 1.00 0.00 C ATOM 33 O GLY A 70 -22.155 0.144 -4.989 1.00 0.00 O ATOM 0 H GLY A 70 -19.151 -2.762 -5.274 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -19.819 -0.849 -6.342 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -21.369 -1.565 -6.734 1.00 0.00 H new ATOM 37 N SER A 71 -20.835 -0.994 -3.566 1.00 0.00 N ATOM 38 CA SER A 71 -21.374 -0.346 -2.375 1.00 0.00 C ATOM 39 C SER A 71 -20.291 0.449 -1.652 1.00 0.00 C ATOM 40 O SER A 71 -19.098 0.231 -1.865 1.00 0.00 O ATOM 41 CB SER A 71 -21.975 -1.388 -1.430 1.00 0.00 C ATOM 42 OG SER A 71 -22.920 -2.202 -2.102 1.00 0.00 O ATOM 0 H SER A 71 -20.106 -1.683 -3.378 1.00 0.00 H new ATOM 0 HA SER A 71 -22.157 0.344 -2.689 1.00 0.00 H new ATOM 0 HB2 SER A 71 -21.181 -2.011 -1.019 1.00 0.00 H new ATOM 0 HB3 SER A 71 -22.455 -0.887 -0.589 1.00 0.00 H new ATOM 0 HG SER A 71 -23.288 -2.861 -1.476 1.00 0.00 H new ATOM 48 N SER A 72 -20.716 1.373 -0.796 1.00 0.00 N ATOM 49 CA SER A 72 -19.783 2.204 -0.043 1.00 0.00 C ATOM 50 C SER A 72 -19.549 1.631 1.351 1.00 0.00 C ATOM 51 O SER A 72 -20.168 0.642 1.741 1.00 0.00 O ATOM 52 CB SER A 72 -20.314 3.635 0.063 1.00 0.00 C ATOM 53 OG SER A 72 -21.637 3.651 0.569 1.00 0.00 O ATOM 0 H SER A 72 -21.700 1.565 -0.607 1.00 0.00 H new ATOM 0 HA SER A 72 -18.832 2.215 -0.576 1.00 0.00 H new ATOM 0 HB2 SER A 72 -19.665 4.220 0.715 1.00 0.00 H new ATOM 0 HB3 SER A 72 -20.291 4.109 -0.918 1.00 0.00 H new ATOM 0 HG SER A 72 -21.953 4.577 0.629 1.00 0.00 H new ATOM 59 N GLY A 73 -18.649 2.262 2.100 1.00 0.00 N ATOM 60 CA GLY A 73 -18.348 1.802 3.443 1.00 0.00 C ATOM 61 C GLY A 73 -16.857 1.708 3.702 1.00 0.00 C ATOM 62 O GLY A 73 -16.049 1.975 2.814 1.00 0.00 O ATOM 0 H GLY A 73 -18.123 3.083 1.800 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -18.797 2.483 4.166 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -18.803 0.824 3.600 1.00 0.00 H new ATOM 66 N GLN A 74 -16.494 1.327 4.923 1.00 0.00 N ATOM 67 CA GLN A 74 -15.090 1.201 5.297 1.00 0.00 C ATOM 68 C GLN A 74 -14.461 -0.024 4.642 1.00 0.00 C ATOM 69 O GLN A 74 -15.154 -0.841 4.036 1.00 0.00 O ATOM 70 CB GLN A 74 -14.952 1.109 6.818 1.00 0.00 C ATOM 71 CG GLN A 74 -14.827 2.461 7.500 1.00 0.00 C ATOM 72 CD GLN A 74 -13.486 3.120 7.249 1.00 0.00 C ATOM 73 OE1 GLN A 74 -13.352 3.965 6.363 1.00 0.00 O ATOM 74 NE2 GLN A 74 -12.482 2.737 8.029 1.00 0.00 N ATOM 0 H GLN A 74 -17.152 1.101 5.669 1.00 0.00 H new ATOM 0 HA GLN A 74 -14.564 2.089 4.945 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -15.819 0.586 7.222 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -14.076 0.507 7.059 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -15.622 3.117 7.145 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -14.971 2.337 8.573 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -12.637 2.034 8.751 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -11.556 3.146 7.906 1.00 0.00 H new ATOM 83 N ARG A 75 -13.143 -0.145 4.768 1.00 0.00 N ATOM 84 CA ARG A 75 -12.420 -1.269 4.187 1.00 0.00 C ATOM 85 C ARG A 75 -11.157 -1.575 4.986 1.00 0.00 C ATOM 86 O ARG A 75 -10.848 -0.894 5.964 1.00 0.00 O ATOM 87 CB ARG A 75 -12.056 -0.972 2.731 1.00 0.00 C ATOM 88 CG ARG A 75 -11.117 0.213 2.568 1.00 0.00 C ATOM 89 CD ARG A 75 -11.886 1.511 2.376 1.00 0.00 C ATOM 90 NE ARG A 75 -12.152 1.787 0.967 1.00 0.00 N ATOM 91 CZ ARG A 75 -12.718 2.907 0.531 1.00 0.00 C ATOM 92 NH1 ARG A 75 -13.075 3.851 1.391 1.00 0.00 N ATOM 93 NH2 ARG A 75 -12.927 3.085 -0.767 1.00 0.00 N ATOM 0 H ARG A 75 -12.555 0.522 5.267 1.00 0.00 H new ATOM 0 HA ARG A 75 -13.071 -2.143 4.220 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -11.591 -1.856 2.294 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -12.970 -0.781 2.168 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -10.477 0.295 3.446 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -10.464 0.046 1.712 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -12.830 1.457 2.919 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -11.318 2.336 2.806 1.00 0.00 H new ATOM 0 HE ARG A 75 -11.889 1.081 0.280 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -12.915 3.718 2.390 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -13.509 4.710 1.054 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -12.653 2.361 -1.432 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -13.362 3.945 -1.100 1.00 0.00 H new ATOM 107 N VAL A 76 -10.429 -2.604 4.562 1.00 0.00 N ATOM 108 CA VAL A 76 -9.199 -2.999 5.238 1.00 0.00 C ATOM 109 C VAL A 76 -8.066 -2.027 4.930 1.00 0.00 C ATOM 110 O VAL A 76 -7.844 -1.660 3.776 1.00 0.00 O ATOM 111 CB VAL A 76 -8.766 -4.420 4.829 1.00 0.00 C ATOM 112 CG1 VAL A 76 -9.853 -5.428 5.170 1.00 0.00 C ATOM 113 CG2 VAL A 76 -8.429 -4.468 3.346 1.00 0.00 C ATOM 0 H VAL A 76 -10.670 -3.178 3.754 1.00 0.00 H new ATOM 0 HA VAL A 76 -9.407 -2.983 6.308 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.870 -4.684 5.390 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -9.530 -6.426 4.874 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -10.041 -5.411 6.244 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.768 -5.170 4.637 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -8.125 -5.479 3.074 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -9.306 -4.184 2.764 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.614 -3.775 3.135 1.00 0.00 H new ATOM 123 N TYR A 77 -7.351 -1.612 5.970 1.00 0.00 N ATOM 124 CA TYR A 77 -6.241 -0.680 5.812 1.00 0.00 C ATOM 125 C TYR A 77 -5.176 -1.254 4.884 1.00 0.00 C ATOM 126 O TYR A 77 -4.413 -2.139 5.270 1.00 0.00 O ATOM 127 CB TYR A 77 -5.625 -0.352 7.174 1.00 0.00 C ATOM 128 CG TYR A 77 -6.307 0.793 7.887 1.00 0.00 C ATOM 129 CD1 TYR A 77 -7.693 0.892 7.917 1.00 0.00 C ATOM 130 CD2 TYR A 77 -5.567 1.776 8.531 1.00 0.00 C ATOM 131 CE1 TYR A 77 -8.321 1.937 8.567 1.00 0.00 C ATOM 132 CE2 TYR A 77 -6.186 2.824 9.185 1.00 0.00 C ATOM 133 CZ TYR A 77 -7.563 2.900 9.200 1.00 0.00 C ATOM 134 OH TYR A 77 -8.183 3.943 9.849 1.00 0.00 O ATOM 0 H TYR A 77 -7.521 -1.907 6.932 1.00 0.00 H new ATOM 0 HA TYR A 77 -6.629 0.236 5.367 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -5.668 -1.239 7.806 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -4.571 -0.108 7.038 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -8.290 0.139 7.424 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.488 1.720 8.520 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.399 1.999 8.579 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.595 3.579 9.682 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.506 4.532 10.243 1.00 0.00 H new ATOM 144 N GLU A 78 -5.130 -0.742 3.658 1.00 0.00 N ATOM 145 CA GLU A 78 -4.158 -1.203 2.674 1.00 0.00 C ATOM 146 C GLU A 78 -3.172 -0.093 2.322 1.00 0.00 C ATOM 147 O GLU A 78 -3.524 1.087 2.314 1.00 0.00 O ATOM 148 CB GLU A 78 -4.870 -1.687 1.409 1.00 0.00 C ATOM 149 CG GLU A 78 -4.149 -2.821 0.701 1.00 0.00 C ATOM 150 CD GLU A 78 -4.497 -2.904 -0.773 1.00 0.00 C ATOM 151 OE1 GLU A 78 -5.700 -2.993 -1.095 1.00 0.00 O ATOM 152 OE2 GLU A 78 -3.566 -2.880 -1.604 1.00 0.00 O ATOM 0 H GLU A 78 -5.754 -0.008 3.323 1.00 0.00 H new ATOM 0 HA GLU A 78 -3.603 -2.033 3.111 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -5.876 -2.015 1.671 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -4.977 -0.850 0.720 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -3.073 -2.686 0.809 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -4.402 -3.765 1.184 1.00 0.00 H new ATOM 159 N CYS A 79 -1.934 -0.480 2.032 1.00 0.00 N ATOM 160 CA CYS A 79 -0.895 0.480 1.680 1.00 0.00 C ATOM 161 C CYS A 79 -0.970 0.846 0.201 1.00 0.00 C ATOM 162 O CYS A 79 -0.907 -0.024 -0.668 1.00 0.00 O ATOM 163 CB CYS A 79 0.487 -0.091 2.005 1.00 0.00 C ATOM 164 SG CYS A 79 1.810 1.160 2.077 1.00 0.00 S ATOM 0 H CYS A 79 -1.626 -1.452 2.034 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.056 1.383 2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.438 -0.609 2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.747 -0.836 1.253 1.00 0.00 H new ATOM 169 N GLN A 80 -1.107 2.139 -0.077 1.00 0.00 N ATOM 170 CA GLN A 80 -1.192 2.619 -1.451 1.00 0.00 C ATOM 171 C GLN A 80 0.183 3.028 -1.971 1.00 0.00 C ATOM 172 O GLN A 80 0.292 3.757 -2.956 1.00 0.00 O ATOM 173 CB GLN A 80 -2.157 3.803 -1.541 1.00 0.00 C ATOM 174 CG GLN A 80 -3.616 3.390 -1.654 1.00 0.00 C ATOM 175 CD GLN A 80 -4.027 2.401 -0.581 1.00 0.00 C ATOM 176 OE1 GLN A 80 -3.782 1.200 -0.701 1.00 0.00 O ATOM 177 NE2 GLN A 80 -4.657 2.901 0.476 1.00 0.00 N ATOM 0 H GLN A 80 -1.161 2.872 0.630 1.00 0.00 H new ATOM 0 HA GLN A 80 -1.568 1.805 -2.071 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -2.033 4.431 -0.658 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -1.892 4.412 -2.405 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -4.247 4.276 -1.587 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -3.790 2.949 -2.635 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -4.839 3.903 0.534 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -4.958 2.283 1.230 1.00 0.00 H new ATOM 186 N GLU A 81 1.228 2.555 -1.300 1.00 0.00 N ATOM 187 CA GLU A 81 2.596 2.874 -1.694 1.00 0.00 C ATOM 188 C GLU A 81 3.276 1.662 -2.324 1.00 0.00 C ATOM 189 O GLU A 81 3.847 1.752 -3.412 1.00 0.00 O ATOM 190 CB GLU A 81 3.400 3.353 -0.485 1.00 0.00 C ATOM 191 CG GLU A 81 4.190 4.625 -0.744 1.00 0.00 C ATOM 192 CD GLU A 81 3.324 5.750 -1.278 1.00 0.00 C ATOM 193 OE1 GLU A 81 2.392 6.172 -0.561 1.00 0.00 O ATOM 194 OE2 GLU A 81 3.578 6.208 -2.411 1.00 0.00 O ATOM 0 H GLU A 81 1.154 1.950 -0.482 1.00 0.00 H new ATOM 0 HA GLU A 81 2.557 3.673 -2.434 1.00 0.00 H new ATOM 0 HB2 GLU A 81 2.719 3.522 0.349 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.088 2.564 -0.181 1.00 0.00 H new ATOM 0 HG2 GLU A 81 4.667 4.947 0.182 1.00 0.00 H new ATOM 0 HG3 GLU A 81 4.987 4.415 -1.457 1.00 0.00 H new ATOM 201 N CYS A 82 3.212 0.529 -1.634 1.00 0.00 N ATOM 202 CA CYS A 82 3.822 -0.701 -2.123 1.00 0.00 C ATOM 203 C CYS A 82 2.766 -1.780 -2.348 1.00 0.00 C ATOM 204 O CYS A 82 2.921 -2.646 -3.207 1.00 0.00 O ATOM 205 CB CYS A 82 4.875 -1.202 -1.133 1.00 0.00 C ATOM 206 SG CYS A 82 4.220 -1.573 0.526 1.00 0.00 S ATOM 0 H CYS A 82 2.743 0.437 -0.733 1.00 0.00 H new ATOM 0 HA CYS A 82 4.304 -0.484 -3.076 1.00 0.00 H new ATOM 0 HB2 CYS A 82 5.340 -2.101 -1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 82 5.659 -0.451 -1.042 1.00 0.00 H new ATOM 211 N GLY A 83 1.691 -1.720 -1.568 1.00 0.00 N ATOM 212 CA GLY A 83 0.625 -2.696 -1.697 1.00 0.00 C ATOM 213 C GLY A 83 0.691 -3.771 -0.630 1.00 0.00 C ATOM 214 O GLY A 83 1.168 -4.877 -0.881 1.00 0.00 O ATOM 0 H GLY A 83 1.539 -1.013 -0.849 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -0.338 -2.188 -1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 83 0.680 -3.161 -2.681 1.00 0.00 H new ATOM 218 N LYS A 84 0.212 -3.445 0.566 1.00 0.00 N ATOM 219 CA LYS A 84 0.218 -4.390 1.677 1.00 0.00 C ATOM 220 C LYS A 84 -0.889 -4.064 2.674 1.00 0.00 C ATOM 221 O LYS A 84 -0.962 -2.950 3.193 1.00 0.00 O ATOM 222 CB LYS A 84 1.576 -4.371 2.381 1.00 0.00 C ATOM 223 CG LYS A 84 2.623 -5.239 1.706 1.00 0.00 C ATOM 224 CD LYS A 84 3.896 -5.322 2.532 1.00 0.00 C ATOM 225 CE LYS A 84 4.703 -6.565 2.191 1.00 0.00 C ATOM 226 NZ LYS A 84 5.512 -6.379 0.954 1.00 0.00 N ATOM 0 H LYS A 84 -0.186 -2.533 0.791 1.00 0.00 H new ATOM 0 HA LYS A 84 0.038 -5.387 1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 84 1.940 -3.344 2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 84 1.447 -4.706 3.410 1.00 0.00 H new ATOM 0 HG2 LYS A 84 2.222 -6.241 1.552 1.00 0.00 H new ATOM 0 HG3 LYS A 84 2.853 -4.833 0.721 1.00 0.00 H new ATOM 0 HD2 LYS A 84 4.503 -4.434 2.357 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.643 -5.331 3.592 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.363 -6.809 3.023 1.00 0.00 H new ATOM 0 HE3 LYS A 84 4.029 -7.411 2.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 6.047 -7.248 0.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 4.881 -6.171 0.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 6.174 -5.588 1.088 1.00 0.00 H new ATOM 240 N SER A 85 -1.749 -5.043 2.939 1.00 0.00 N ATOM 241 CA SER A 85 -2.853 -4.859 3.873 1.00 0.00 C ATOM 242 C SER A 85 -2.463 -5.320 5.273 1.00 0.00 C ATOM 243 O SER A 85 -1.639 -6.221 5.436 1.00 0.00 O ATOM 244 CB SER A 85 -4.086 -5.628 3.395 1.00 0.00 C ATOM 245 OG SER A 85 -3.715 -6.778 2.655 1.00 0.00 O ATOM 0 H SER A 85 -1.702 -5.972 2.520 1.00 0.00 H new ATOM 0 HA SER A 85 -3.089 -3.796 3.913 1.00 0.00 H new ATOM 0 HB2 SER A 85 -4.690 -5.923 4.253 1.00 0.00 H new ATOM 0 HB3 SER A 85 -4.706 -4.979 2.777 1.00 0.00 H new ATOM 0 HG SER A 85 -4.521 -7.253 2.362 1.00 0.00 H new ATOM 251 N PHE A 86 -3.061 -4.697 6.283 1.00 0.00 N ATOM 252 CA PHE A 86 -2.777 -5.042 7.671 1.00 0.00 C ATOM 253 C PHE A 86 -4.066 -5.330 8.435 1.00 0.00 C ATOM 254 O PHE A 86 -5.083 -4.669 8.228 1.00 0.00 O ATOM 255 CB PHE A 86 -2.008 -3.909 8.353 1.00 0.00 C ATOM 256 CG PHE A 86 -0.699 -3.588 7.690 1.00 0.00 C ATOM 257 CD1 PHE A 86 -0.661 -2.827 6.533 1.00 0.00 C ATOM 258 CD2 PHE A 86 0.494 -4.048 8.224 1.00 0.00 C ATOM 259 CE1 PHE A 86 0.542 -2.531 5.921 1.00 0.00 C ATOM 260 CE2 PHE A 86 1.701 -3.756 7.617 1.00 0.00 C ATOM 261 CZ PHE A 86 1.725 -2.995 6.464 1.00 0.00 C ATOM 0 H PHE A 86 -3.746 -3.950 6.166 1.00 0.00 H new ATOM 0 HA PHE A 86 -2.164 -5.943 7.677 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.630 -3.014 8.364 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -1.823 -4.181 9.392 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -1.582 -2.461 6.104 1.00 0.00 H new ATOM 0 HD2 PHE A 86 0.481 -4.642 9.126 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.558 -1.937 5.019 1.00 0.00 H new ATOM 0 HE2 PHE A 86 2.623 -4.122 8.043 1.00 0.00 H new ATOM 0 HZ PHE A 86 2.666 -2.763 5.988 1.00 0.00 H new ATOM 271 N ARG A 87 -4.014 -6.322 9.319 1.00 0.00 N ATOM 272 CA ARG A 87 -5.177 -6.699 10.113 1.00 0.00 C ATOM 273 C ARG A 87 -5.543 -5.594 11.100 1.00 0.00 C ATOM 274 O ARG A 87 -6.710 -5.428 11.454 1.00 0.00 O ATOM 275 CB ARG A 87 -4.905 -8.001 10.867 1.00 0.00 C ATOM 276 CG ARG A 87 -3.629 -7.973 11.692 1.00 0.00 C ATOM 277 CD ARG A 87 -3.615 -9.079 12.736 1.00 0.00 C ATOM 278 NE ARG A 87 -2.257 -9.424 13.149 1.00 0.00 N ATOM 279 CZ ARG A 87 -1.977 -10.385 14.022 1.00 0.00 C ATOM 280 NH1 ARG A 87 -2.955 -11.093 14.570 1.00 0.00 N ATOM 281 NH2 ARG A 87 -0.716 -10.640 14.348 1.00 0.00 N ATOM 0 H ARG A 87 -3.179 -6.878 9.503 1.00 0.00 H new ATOM 0 HA ARG A 87 -6.016 -6.849 9.434 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -5.748 -8.213 11.525 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -4.846 -8.820 10.150 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -2.767 -8.082 11.034 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -3.534 -7.005 12.185 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -4.190 -8.763 13.607 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -4.107 -9.964 12.333 1.00 0.00 H new ATOM 0 HE ARG A 87 -1.482 -8.898 12.745 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -3.925 -10.900 14.321 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -2.737 -11.830 15.240 1.00 0.00 H new ATOM 0 HH21 ARG A 87 0.039 -10.098 13.928 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -0.502 -11.378 15.019 1.00 0.00 H new ATOM 295 N GLN A 88 -4.538 -4.842 11.538 1.00 0.00 N ATOM 296 CA GLN A 88 -4.755 -3.754 12.484 1.00 0.00 C ATOM 297 C GLN A 88 -4.531 -2.401 11.819 1.00 0.00 C ATOM 298 O GLN A 88 -3.788 -2.292 10.843 1.00 0.00 O ATOM 299 CB GLN A 88 -3.824 -3.904 13.688 1.00 0.00 C ATOM 300 CG GLN A 88 -4.184 -5.070 14.595 1.00 0.00 C ATOM 301 CD GLN A 88 -3.060 -5.443 15.541 1.00 0.00 C ATOM 302 OE1 GLN A 88 -2.165 -6.212 15.189 1.00 0.00 O ATOM 303 NE2 GLN A 88 -3.100 -4.898 16.752 1.00 0.00 N ATOM 0 H GLN A 88 -3.567 -4.966 11.253 1.00 0.00 H new ATOM 0 HA GLN A 88 -5.789 -3.804 12.825 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -2.802 -4.034 13.332 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -3.845 -2.982 14.270 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -5.071 -4.814 15.174 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -4.441 -5.935 13.984 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -3.860 -4.266 17.002 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -2.370 -5.112 17.432 1.00 0.00 H new ATOM 312 N LYS A 89 -5.178 -1.370 12.352 1.00 0.00 N ATOM 313 CA LYS A 89 -5.049 -0.022 11.811 1.00 0.00 C ATOM 314 C LYS A 89 -3.679 0.565 12.134 1.00 0.00 C ATOM 315 O LYS A 89 -2.976 1.049 11.248 1.00 0.00 O ATOM 316 CB LYS A 89 -6.149 0.882 12.372 1.00 0.00 C ATOM 317 CG LYS A 89 -7.542 0.517 11.890 1.00 0.00 C ATOM 318 CD LYS A 89 -8.152 -0.589 12.734 1.00 0.00 C ATOM 319 CE LYS A 89 -9.666 -0.630 12.590 1.00 0.00 C ATOM 320 NZ LYS A 89 -10.319 0.523 13.271 1.00 0.00 N ATOM 0 H LYS A 89 -5.798 -1.442 13.159 1.00 0.00 H new ATOM 0 HA LYS A 89 -5.153 -0.080 10.728 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.126 0.834 13.461 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.936 1.914 12.094 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -8.183 1.398 11.925 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.496 0.198 10.849 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -7.731 -1.549 12.436 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.889 -0.436 13.781 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -9.931 -0.625 11.533 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -10.046 -1.562 13.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -11.330 0.320 13.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -9.872 0.677 14.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -10.211 1.377 12.688 1.00 0.00 H new ATOM 334 N GLY A 90 -3.306 0.518 13.409 1.00 0.00 N ATOM 335 CA GLY A 90 -2.020 1.048 13.825 1.00 0.00 C ATOM 336 C GLY A 90 -0.871 0.490 13.009 1.00 0.00 C ATOM 337 O GLY A 90 0.108 1.188 12.746 1.00 0.00 O ATOM 0 H GLY A 90 -3.871 0.123 14.161 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -2.032 2.134 13.735 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -1.859 0.818 14.878 1.00 0.00 H new ATOM 341 N SER A 91 -0.990 -0.771 12.608 1.00 0.00 N ATOM 342 CA SER A 91 0.050 -1.424 11.821 1.00 0.00 C ATOM 343 C SER A 91 0.414 -0.586 10.600 1.00 0.00 C ATOM 344 O SER A 91 1.552 -0.136 10.457 1.00 0.00 O ATOM 345 CB SER A 91 -0.412 -2.815 11.380 1.00 0.00 C ATOM 346 OG SER A 91 0.683 -3.709 11.285 1.00 0.00 O ATOM 0 H SER A 91 -1.796 -1.361 12.815 1.00 0.00 H new ATOM 0 HA SER A 91 0.936 -1.525 12.448 1.00 0.00 H new ATOM 0 HB2 SER A 91 -1.141 -3.202 12.092 1.00 0.00 H new ATOM 0 HB3 SER A 91 -0.914 -2.746 10.415 1.00 0.00 H new ATOM 0 HG SER A 91 0.350 -4.622 11.161 1.00 0.00 H new ATOM 352 N LEU A 92 -0.561 -0.379 9.720 1.00 0.00 N ATOM 353 CA LEU A 92 -0.345 0.405 8.510 1.00 0.00 C ATOM 354 C LEU A 92 0.255 1.767 8.843 1.00 0.00 C ATOM 355 O LEU A 92 1.115 2.274 8.121 1.00 0.00 O ATOM 356 CB LEU A 92 -1.662 0.587 7.754 1.00 0.00 C ATOM 357 CG LEU A 92 -1.604 1.465 6.504 1.00 0.00 C ATOM 358 CD1 LEU A 92 -0.634 0.883 5.487 1.00 0.00 C ATOM 359 CD2 LEU A 92 -2.990 1.619 5.894 1.00 0.00 C ATOM 0 H LEU A 92 -1.508 -0.744 9.823 1.00 0.00 H new ATOM 0 HA LEU A 92 0.358 -0.137 7.877 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -2.031 -0.397 7.465 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.395 1.013 8.439 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.245 2.452 6.794 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.606 1.521 4.604 1.00 0.00 H new ATOM 0 HD12 LEU A 92 0.362 0.826 5.925 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -0.962 -0.116 5.202 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -2.929 2.247 5.005 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -3.378 0.638 5.619 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -3.658 2.082 6.620 1.00 0.00 H new ATOM 371 N THR A 93 -0.202 2.357 9.944 1.00 0.00 N ATOM 372 CA THR A 93 0.290 3.659 10.374 1.00 0.00 C ATOM 373 C THR A 93 1.786 3.614 10.663 1.00 0.00 C ATOM 374 O THR A 93 2.519 4.550 10.340 1.00 0.00 O ATOM 375 CB THR A 93 -0.450 4.151 11.633 1.00 0.00 C ATOM 376 OG1 THR A 93 -1.851 4.274 11.361 1.00 0.00 O ATOM 377 CG2 THR A 93 0.102 5.491 12.095 1.00 0.00 C ATOM 0 H THR A 93 -0.913 1.953 10.554 1.00 0.00 H new ATOM 0 HA THR A 93 0.102 4.354 9.556 1.00 0.00 H new ATOM 0 HB THR A 93 -0.298 3.420 12.427 1.00 0.00 H new ATOM 0 HG1 THR A 93 -2.314 4.585 12.166 1.00 0.00 H new ATOM 0 HG21 THR A 93 -0.435 5.819 12.985 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.162 5.387 12.329 1.00 0.00 H new ATOM 0 HG23 THR A 93 -0.024 6.229 11.303 1.00 0.00 H new ATOM 385 N LEU A 94 2.233 2.522 11.271 1.00 0.00 N ATOM 386 CA LEU A 94 3.644 2.354 11.603 1.00 0.00 C ATOM 387 C LEU A 94 4.451 1.966 10.369 1.00 0.00 C ATOM 388 O LEU A 94 5.634 2.292 10.259 1.00 0.00 O ATOM 389 CB LEU A 94 3.810 1.291 12.690 1.00 0.00 C ATOM 390 CG LEU A 94 3.760 1.793 14.133 1.00 0.00 C ATOM 391 CD1 LEU A 94 3.873 0.631 15.107 1.00 0.00 C ATOM 392 CD2 LEU A 94 4.865 2.810 14.383 1.00 0.00 C ATOM 0 H LEU A 94 1.639 1.739 11.545 1.00 0.00 H new ATOM 0 HA LEU A 94 4.020 3.307 11.975 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.029 0.542 12.560 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.764 0.787 12.535 1.00 0.00 H new ATOM 0 HG LEU A 94 2.800 2.283 14.293 1.00 0.00 H new ATOM 0 HD11 LEU A 94 3.836 1.008 16.129 1.00 0.00 H new ATOM 0 HD12 LEU A 94 3.047 -0.061 14.945 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.818 0.112 14.946 1.00 0.00 H new ATOM 0 HD21 LEU A 94 4.814 3.156 15.415 1.00 0.00 H new ATOM 0 HD22 LEU A 94 5.835 2.345 14.204 1.00 0.00 H new ATOM 0 HD23 LEU A 94 4.739 3.657 13.709 1.00 0.00 H new ATOM 404 N HIS A 95 3.804 1.269 9.440 1.00 0.00 N ATOM 405 CA HIS A 95 4.461 0.839 8.211 1.00 0.00 C ATOM 406 C HIS A 95 4.830 2.038 7.343 1.00 0.00 C ATOM 407 O HIS A 95 5.791 1.988 6.576 1.00 0.00 O ATOM 408 CB HIS A 95 3.555 -0.112 7.428 1.00 0.00 C ATOM 409 CG HIS A 95 4.074 -0.449 6.065 1.00 0.00 C ATOM 410 ND1 HIS A 95 5.139 -1.300 5.854 1.00 0.00 N ATOM 411 CD2 HIS A 95 3.668 -0.046 4.838 1.00 0.00 C ATOM 412 CE1 HIS A 95 5.366 -1.404 4.557 1.00 0.00 C ATOM 413 NE2 HIS A 95 4.487 -0.653 3.918 1.00 0.00 N ATOM 0 H HIS A 95 2.826 0.990 9.515 1.00 0.00 H new ATOM 0 HA HIS A 95 5.377 0.314 8.483 1.00 0.00 H new ATOM 0 HB2 HIS A 95 3.430 -1.033 7.998 1.00 0.00 H new ATOM 0 HB3 HIS A 95 2.567 0.339 7.330 1.00 0.00 H new ATOM 0 HD1 HIS A 95 5.668 -1.775 6.585 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.852 0.628 4.623 1.00 0.00 H new ATOM 0 HE1 HIS A 95 6.139 -2.002 4.097 1.00 0.00 H new ATOM 421 N GLU A 96 4.059 3.114 7.470 1.00 0.00 N ATOM 422 CA GLU A 96 4.305 4.324 6.695 1.00 0.00 C ATOM 423 C GLU A 96 5.688 4.893 7.000 1.00 0.00 C ATOM 424 O GLU A 96 6.236 5.671 6.219 1.00 0.00 O ATOM 425 CB GLU A 96 3.233 5.374 6.994 1.00 0.00 C ATOM 426 CG GLU A 96 1.877 5.048 6.391 1.00 0.00 C ATOM 427 CD GLU A 96 0.922 6.226 6.430 1.00 0.00 C ATOM 428 OE1 GLU A 96 0.885 6.924 7.464 1.00 0.00 O ATOM 429 OE2 GLU A 96 0.213 6.448 5.427 1.00 0.00 O ATOM 0 H GLU A 96 3.260 3.172 8.101 1.00 0.00 H new ATOM 0 HA GLU A 96 4.263 4.063 5.638 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.126 5.475 8.074 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.567 6.340 6.615 1.00 0.00 H new ATOM 0 HG2 GLU A 96 2.011 4.728 5.358 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.436 4.210 6.930 1.00 0.00 H new ATOM 436 N ARG A 97 6.245 4.500 8.140 1.00 0.00 N ATOM 437 CA ARG A 97 7.563 4.972 8.549 1.00 0.00 C ATOM 438 C ARG A 97 8.585 4.763 7.435 1.00 0.00 C ATOM 439 O ARG A 97 9.252 5.706 7.008 1.00 0.00 O ATOM 440 CB ARG A 97 8.018 4.245 9.816 1.00 0.00 C ATOM 441 CG ARG A 97 7.286 4.691 11.071 1.00 0.00 C ATOM 442 CD ARG A 97 7.873 4.048 12.317 1.00 0.00 C ATOM 443 NE ARG A 97 8.005 2.601 12.177 1.00 0.00 N ATOM 444 CZ ARG A 97 8.613 1.828 13.069 1.00 0.00 C ATOM 445 NH1 ARG A 97 9.143 2.361 14.162 1.00 0.00 N ATOM 446 NH2 ARG A 97 8.692 0.518 12.871 1.00 0.00 N ATOM 0 H ARG A 97 5.805 3.856 8.797 1.00 0.00 H new ATOM 0 HA ARG A 97 7.491 6.040 8.757 1.00 0.00 H new ATOM 0 HB2 ARG A 97 7.872 3.173 9.682 1.00 0.00 H new ATOM 0 HB3 ARG A 97 9.087 4.406 9.953 1.00 0.00 H new ATOM 0 HG2 ARG A 97 7.342 5.776 11.160 1.00 0.00 H new ATOM 0 HG3 ARG A 97 6.230 4.432 10.989 1.00 0.00 H new ATOM 0 HD2 ARG A 97 8.851 4.483 12.522 1.00 0.00 H new ATOM 0 HD3 ARG A 97 7.238 4.273 13.174 1.00 0.00 H new ATOM 0 HE ARG A 97 7.608 2.159 11.348 1.00 0.00 H new ATOM 0 HH11 ARG A 97 9.084 3.367 14.319 1.00 0.00 H new ATOM 0 HH12 ARG A 97 9.609 1.765 14.846 1.00 0.00 H new ATOM 0 HH21 ARG A 97 8.285 0.104 12.032 1.00 0.00 H new ATOM 0 HH22 ARG A 97 9.159 -0.074 13.557 1.00 0.00 H new ATOM 460 N ILE A 98 8.702 3.524 6.971 1.00 0.00 N ATOM 461 CA ILE A 98 9.642 3.192 5.908 1.00 0.00 C ATOM 462 C ILE A 98 9.299 3.934 4.620 1.00 0.00 C ATOM 463 O ILE A 98 10.143 4.091 3.737 1.00 0.00 O ATOM 464 CB ILE A 98 9.662 1.679 5.626 1.00 0.00 C ATOM 465 CG1 ILE A 98 8.256 1.183 5.284 1.00 0.00 C ATOM 466 CG2 ILE A 98 10.219 0.924 6.824 1.00 0.00 C ATOM 467 CD1 ILE A 98 8.244 0.017 4.320 1.00 0.00 C ATOM 0 H ILE A 98 8.157 2.733 7.315 1.00 0.00 H new ATOM 0 HA ILE A 98 10.629 3.502 6.251 1.00 0.00 H new ATOM 0 HB ILE A 98 10.311 1.493 4.770 1.00 0.00 H new ATOM 0 HG12 ILE A 98 7.750 0.889 6.203 1.00 0.00 H new ATOM 0 HG13 ILE A 98 7.684 2.005 4.854 1.00 0.00 H new ATOM 0 HG21 ILE A 98 10.227 -0.145 6.609 1.00 0.00 H new ATOM 0 HG22 ILE A 98 11.236 1.261 7.026 1.00 0.00 H new ATOM 0 HG23 ILE A 98 9.594 1.114 7.697 1.00 0.00 H new ATOM 0 HD11 ILE A 98 7.214 -0.282 4.123 1.00 0.00 H new ATOM 0 HD12 ILE A 98 8.721 0.312 3.386 1.00 0.00 H new ATOM 0 HD13 ILE A 98 8.788 -0.821 4.756 1.00 0.00 H new ATOM 479 N HIS A 99 8.054 4.390 4.520 1.00 0.00 N ATOM 480 CA HIS A 99 7.599 5.117 3.341 1.00 0.00 C ATOM 481 C HIS A 99 7.760 6.622 3.535 1.00 0.00 C ATOM 482 O HIS A 99 6.787 7.336 3.779 1.00 0.00 O ATOM 483 CB HIS A 99 6.137 4.784 3.042 1.00 0.00 C ATOM 484 CG HIS A 99 5.944 3.430 2.432 1.00 0.00 C ATOM 485 ND1 HIS A 99 6.631 3.003 1.315 1.00 0.00 N ATOM 486 CD2 HIS A 99 5.136 2.404 2.789 1.00 0.00 C ATOM 487 CE1 HIS A 99 6.253 1.774 1.012 1.00 0.00 C ATOM 488 NE2 HIS A 99 5.347 1.388 1.891 1.00 0.00 N ATOM 0 H HIS A 99 7.343 4.269 5.241 1.00 0.00 H new ATOM 0 HA HIS A 99 8.214 4.809 2.496 1.00 0.00 H new ATOM 0 HB2 HIS A 99 5.563 4.842 3.967 1.00 0.00 H new ATOM 0 HB3 HIS A 99 5.732 5.538 2.368 1.00 0.00 H new ATOM 0 HD1 HIS A 99 7.323 3.550 0.803 1.00 0.00 H new ATOM 0 HD2 HIS A 99 4.452 2.388 3.625 1.00 0.00 H new ATOM 0 HE1 HIS A 99 6.622 1.185 0.186 1.00 0.00 H new ATOM 496 N THR A 100 8.996 7.099 3.426 1.00 0.00 N ATOM 497 CA THR A 100 9.286 8.517 3.591 1.00 0.00 C ATOM 498 C THR A 100 9.270 9.242 2.250 1.00 0.00 C ATOM 499 O THR A 100 9.625 8.670 1.220 1.00 0.00 O ATOM 500 CB THR A 100 10.654 8.737 4.265 1.00 0.00 C ATOM 501 OG1 THR A 100 10.880 7.728 5.255 1.00 0.00 O ATOM 502 CG2 THR A 100 10.725 10.113 4.909 1.00 0.00 C ATOM 0 H THR A 100 9.813 6.523 3.224 1.00 0.00 H new ATOM 0 HA THR A 100 8.504 8.926 4.231 1.00 0.00 H new ATOM 0 HB THR A 100 11.427 8.672 3.499 1.00 0.00 H new ATOM 0 HG1 THR A 100 11.752 7.874 5.678 1.00 0.00 H new ATOM 0 HG21 THR A 100 11.700 10.245 5.378 1.00 0.00 H new ATOM 0 HG22 THR A 100 10.582 10.879 4.147 1.00 0.00 H new ATOM 0 HG23 THR A 100 9.944 10.202 5.664 1.00 0.00 H new ATOM 510 N GLY A 101 8.857 10.505 2.270 1.00 0.00 N ATOM 511 CA GLY A 101 8.803 11.287 1.048 1.00 0.00 C ATOM 512 C GLY A 101 10.178 11.546 0.465 1.00 0.00 C ATOM 513 O GLY A 101 10.666 10.772 -0.359 1.00 0.00 O ATOM 0 H GLY A 101 8.559 11.001 3.110 1.00 0.00 H new ATOM 0 HA2 GLY A 101 8.192 10.764 0.312 1.00 0.00 H new ATOM 0 HA3 GLY A 101 8.312 12.239 1.251 1.00 0.00 H new ATOM 517 N SER A 102 10.805 12.637 0.891 1.00 0.00 N ATOM 518 CA SER A 102 12.130 12.999 0.401 1.00 0.00 C ATOM 519 C SER A 102 13.135 11.886 0.682 1.00 0.00 C ATOM 520 O SER A 102 12.830 10.919 1.379 1.00 0.00 O ATOM 521 CB SER A 102 12.600 14.301 1.052 1.00 0.00 C ATOM 522 OG SER A 102 12.496 14.233 2.463 1.00 0.00 O ATOM 0 H SER A 102 10.417 13.286 1.575 1.00 0.00 H new ATOM 0 HA SER A 102 12.065 13.143 -0.677 1.00 0.00 H new ATOM 0 HB2 SER A 102 13.634 14.500 0.770 1.00 0.00 H new ATOM 0 HB3 SER A 102 12.003 15.133 0.680 1.00 0.00 H new ATOM 0 HG SER A 102 12.804 15.077 2.855 1.00 0.00 H new ATOM 528 N GLY A 103 14.338 12.030 0.133 1.00 0.00 N ATOM 529 CA GLY A 103 15.370 11.031 0.334 1.00 0.00 C ATOM 530 C GLY A 103 16.089 11.198 1.658 1.00 0.00 C ATOM 531 O GLY A 103 15.956 12.217 2.337 1.00 0.00 O ATOM 0 H GLY A 103 14.615 12.821 -0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 103 14.923 10.038 0.289 1.00 0.00 H new ATOM 0 HA3 GLY A 103 16.094 11.092 -0.479 1.00 0.00 H new ATOM 535 N PRO A 104 16.870 10.179 2.045 1.00 0.00 N ATOM 536 CA PRO A 104 17.627 10.194 3.301 1.00 0.00 C ATOM 537 C PRO A 104 18.778 11.194 3.272 1.00 0.00 C ATOM 538 O PRO A 104 19.615 11.165 2.370 1.00 0.00 O ATOM 539 CB PRO A 104 18.163 8.764 3.409 1.00 0.00 C ATOM 540 CG PRO A 104 18.221 8.275 2.003 1.00 0.00 C ATOM 541 CD PRO A 104 17.075 8.934 1.287 1.00 0.00 C ATOM 0 HA PRO A 104 17.009 10.497 4.146 1.00 0.00 H new ATOM 0 HB2 PRO A 104 19.148 8.744 3.876 1.00 0.00 H new ATOM 0 HB3 PRO A 104 17.509 8.141 4.018 1.00 0.00 H new ATOM 0 HG2 PRO A 104 19.172 8.535 1.539 1.00 0.00 H new ATOM 0 HG3 PRO A 104 18.133 7.189 1.964 1.00 0.00 H new ATOM 0 HD2 PRO A 104 17.315 9.134 0.243 1.00 0.00 H new ATOM 0 HD3 PRO A 104 16.183 8.308 1.294 1.00 0.00 H new ATOM 549 N SER A 105 18.813 12.077 4.265 1.00 0.00 N ATOM 550 CA SER A 105 19.860 13.088 4.351 1.00 0.00 C ATOM 551 C SER A 105 20.646 12.947 5.652 1.00 0.00 C ATOM 552 O SER A 105 20.285 12.159 6.525 1.00 0.00 O ATOM 553 CB SER A 105 19.254 14.490 4.257 1.00 0.00 C ATOM 554 OG SER A 105 18.054 14.577 5.006 1.00 0.00 O ATOM 0 H SER A 105 18.129 12.113 5.021 1.00 0.00 H new ATOM 0 HA SER A 105 20.544 12.939 3.516 1.00 0.00 H new ATOM 0 HB2 SER A 105 19.970 15.225 4.625 1.00 0.00 H new ATOM 0 HB3 SER A 105 19.054 14.734 3.214 1.00 0.00 H new ATOM 0 HG SER A 105 17.687 15.483 4.932 1.00 0.00 H new ATOM 560 N SER A 106 21.722 13.718 5.772 1.00 0.00 N ATOM 561 CA SER A 106 22.562 13.678 6.963 1.00 0.00 C ATOM 562 C SER A 106 22.202 14.811 7.920 1.00 0.00 C ATOM 563 O SER A 106 21.413 15.693 7.586 1.00 0.00 O ATOM 564 CB SER A 106 24.039 13.772 6.576 1.00 0.00 C ATOM 565 OG SER A 106 24.394 12.742 5.669 1.00 0.00 O ATOM 0 H SER A 106 22.033 14.378 5.059 1.00 0.00 H new ATOM 0 HA SER A 106 22.387 12.728 7.469 1.00 0.00 H new ATOM 0 HB2 SER A 106 24.239 14.744 6.124 1.00 0.00 H new ATOM 0 HB3 SER A 106 24.658 13.703 7.471 1.00 0.00 H new ATOM 0 HG SER A 106 25.342 12.824 5.435 1.00 0.00 H new ATOM 571 N GLY A 107 22.788 14.778 9.113 1.00 0.00 N ATOM 572 CA GLY A 107 22.518 15.806 10.101 1.00 0.00 C ATOM 573 C GLY A 107 23.779 16.304 10.780 1.00 0.00 C ATOM 574 O GLY A 107 23.716 16.700 11.942 1.00 0.00 O ATOM 0 H GLY A 107 23.445 14.058 9.413 1.00 0.00 H new ATOM 0 HA2 GLY A 107 22.013 16.644 9.620 1.00 0.00 H new ATOM 0 HA3 GLY A 107 21.835 15.412 10.854 1.00 0.00 H new TER 578 GLY A 107 HETATM 579 ZN ZN A 201 3.891 -0.001 2.018 1.00 0.00 ZN