USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 419 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 42 CYS SG : rot 149:sc= -68.3! USER MOD Set 1.2: A 44 ASN : amide:sc= -12.9! C(o=-2.4e+02!,f=-4.1e+02!) USER MOD Set 1.3: A 47 CYS SG : rot -104:sc= -48.4! USER MOD Set 1.4: A 69 CYS SG : rot 137:sc= -64! USER MOD Set 1.5: A 73 CYS SG : rot -154:sc= -46.8! USER MOD Set 2.1: A 29 CYS SG : rot -129:sc= -35.9! USER MOD Set 2.2: A 31 CYS SG : rot 90:sc= -39.3! USER MOD Set 2.3: A 33 ASN : amide:sc= -5.72! C(o=-1.4e+02!,f=-1.4e+02!) USER MOD Set 2.4: A 36 TYR OH : rot -39:sc= -0.172 USER MOD Set 2.5: A 39 MET CE :methyl 150:sc= -7.01! (180deg=-6.45!) USER MOD Set 2.6: A 53 HIS : no HD1:sc= -12.6! C(o=-1.4e+02!,f=-1.5e+02!) USER MOD Set 2.7: A 56 CYS SG : rot -112:sc= -40.9! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 99:sc= 0.701 USER MOD Single : A 54 TYR OH : rot 74:sc= -1.59! USER MOD Single : A 60 LYS NZ :NH3+ -166:sc=-0.00648 (180deg=-0.253) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-1!) USER MOD Single : A 64 LYS NZ :NH3+ -167:sc=-0.000216 (180deg=-0.183) USER MOD Single : A 66 LYS NZ :NH3+ -164:sc= -0.0312 (180deg=-0.47) USER MOD Single : A 68 TYR OH : rot 30:sc= -0.193 USER MOD Single : A 70 SER OG : rot -3:sc= 0.86 USER MOD Single : A 71 LYS NZ :NH3+ 161:sc= -0.177 (180deg=-0.876) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -2.2 K(o=-2.2,f=-0.35) USER MOD Single : P 1 ALA N :NH3+ -164:sc= -0.0599 (180deg=-0.638) USER MOD Single : P 3 THR OG1 : rot -120:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 25 -4.958 17.147 0.617 1.00 50.00 N ATOM 19 CA GLU A 25 -4.743 16.249 -0.514 1.00 50.00 C ATOM 20 C GLU A 25 -3.261 15.920 -0.686 1.00 50.00 C ATOM 21 O GLU A 25 -2.457 16.788 -1.023 1.00 50.00 O ATOM 22 CB GLU A 25 -5.293 16.897 -1.786 1.00 50.00 C ATOM 23 CG GLU A 25 -6.826 16.816 -1.772 1.00 50.00 C ATOM 24 CD GLU A 25 -7.403 17.099 -3.161 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.654 17.518 -4.030 1.00 50.00 O ATOM 26 OE2 GLU A 25 -8.594 16.894 -3.332 1.00 50.00 O ATOM 0 HA GLU A 25 -5.269 15.314 -0.322 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.972 17.937 -1.846 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.898 16.390 -2.667 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -7.138 15.826 -1.439 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -7.225 17.534 -1.055 1.00 50.00 H new ATOM 33 N GLU A 26 -2.913 14.653 -0.446 1.00 12.50 N ATOM 34 CA GLU A 26 -1.526 14.197 -0.561 1.00 12.50 C ATOM 35 C GLU A 26 -1.443 12.873 -1.329 1.00 12.50 C ATOM 36 O GLU A 26 -2.151 11.919 -1.008 1.00 12.50 O ATOM 37 CB GLU A 26 -0.938 13.999 0.841 1.00 12.50 C ATOM 38 CG GLU A 26 -0.983 15.317 1.626 1.00 12.50 C ATOM 39 CD GLU A 26 -0.143 16.389 0.929 1.00 50.00 C ATOM 40 OE1 GLU A 26 0.989 16.097 0.579 1.00 50.00 O ATOM 41 OE2 GLU A 26 -0.645 17.488 0.762 1.00 50.00 O ATOM 0 H GLU A 26 -3.573 13.925 -0.171 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.961 14.953 -1.107 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -1.499 13.231 1.373 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.091 13.647 0.765 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -2.015 15.658 1.716 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -0.611 15.157 2.638 1.00 12.50 H new ATOM 48 N VAL A 27 -0.557 12.817 -2.332 1.00 12.50 N ATOM 49 CA VAL A 27 -0.371 11.597 -3.129 1.00 12.50 C ATOM 50 C VAL A 27 0.358 10.542 -2.299 1.00 12.50 C ATOM 51 O VAL A 27 1.082 10.881 -1.361 1.00 12.50 O ATOM 52 CB VAL A 27 0.431 11.916 -4.401 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.855 10.622 -5.107 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.439 12.745 -5.350 1.00 16.66 C ATOM 0 H VAL A 27 0.039 13.597 -2.610 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.347 11.208 -3.418 1.00 12.50 H new ATOM 0 HB VAL A 27 1.324 12.476 -4.124 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.422 10.867 -6.005 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.476 10.028 -4.436 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -0.031 10.050 -5.382 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.125 12.974 -6.254 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.332 12.178 -5.613 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.730 13.674 -4.859 1.00 16.66 H new ATOM 64 N TYR A 28 0.156 9.265 -2.634 1.00 12.50 N ATOM 65 CA TYR A 28 0.796 8.184 -1.886 1.00 12.50 C ATOM 66 C TYR A 28 1.169 7.007 -2.799 1.00 12.50 C ATOM 67 O TYR A 28 2.303 6.919 -3.271 1.00 12.50 O ATOM 68 CB TYR A 28 -0.144 7.705 -0.776 1.00 12.50 C ATOM 69 CG TYR A 28 -0.277 8.770 0.289 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.825 9.102 1.087 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.501 9.422 0.483 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.703 10.082 2.079 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.623 10.403 1.474 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.520 10.732 2.272 1.00 12.50 C ATOM 75 OH TYR A 28 -0.640 11.698 3.250 1.00 12.50 O ATOM 0 H TYR A 28 -0.436 8.959 -3.406 1.00 12.50 H new ATOM 0 HA TYR A 28 1.718 8.571 -1.451 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.124 7.473 -1.194 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.240 6.785 -0.335 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.770 8.601 0.937 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.351 9.168 -0.132 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.553 10.336 2.695 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.567 10.906 1.623 1.00 12.50 H new ATOM 0 HH TYR A 28 -1.554 12.051 3.251 1.00 12.50 H new ATOM 85 N CYS A 29 0.214 6.095 -3.022 1.00 12.50 N ATOM 86 CA CYS A 29 0.458 4.913 -3.860 1.00 12.50 C ATOM 87 C CYS A 29 1.010 5.307 -5.226 1.00 12.50 C ATOM 88 O CYS A 29 0.711 6.387 -5.738 1.00 12.50 O ATOM 89 CB CYS A 29 -0.840 4.089 -3.990 1.00 12.50 C ATOM 90 SG CYS A 29 -1.486 4.062 -5.707 1.00 12.50 S ATOM 0 H CYS A 29 -0.729 6.152 -2.637 1.00 12.50 H new ATOM 0 HA CYS A 29 1.215 4.293 -3.380 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.653 3.067 -3.660 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.598 4.505 -3.326 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.742 4.396 -5.703 1.00 12.50 H new ATOM 95 N PHE A 30 1.837 4.425 -5.795 1.00 12.50 N ATOM 96 CA PHE A 30 2.457 4.680 -7.096 1.00 12.50 C ATOM 97 C PHE A 30 1.421 5.139 -8.117 1.00 12.50 C ATOM 98 O PHE A 30 1.768 5.677 -9.167 1.00 12.50 O ATOM 99 CB PHE A 30 3.179 3.421 -7.594 1.00 16.66 C ATOM 100 CG PHE A 30 2.176 2.391 -8.061 1.00 16.66 C ATOM 101 CD1 PHE A 30 1.611 1.497 -7.143 1.00 16.66 C ATOM 102 CD2 PHE A 30 1.821 2.321 -9.414 1.00 16.66 C ATOM 103 CE1 PHE A 30 0.691 0.536 -7.578 1.00 50.00 C ATOM 104 CE2 PHE A 30 0.900 1.362 -9.847 1.00 50.00 C ATOM 105 CZ PHE A 30 0.335 0.469 -8.929 1.00 50.00 C ATOM 0 H PHE A 30 2.091 3.531 -5.375 1.00 12.50 H new ATOM 0 HA PHE A 30 3.187 5.481 -6.975 1.00 12.50 H new ATOM 0 HB2 PHE A 30 3.853 3.679 -8.411 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.792 3.005 -6.795 1.00 16.66 H new ATOM 0 HD1 PHE A 30 1.885 1.549 -6.100 1.00 16.66 H new ATOM 0 HD2 PHE A 30 2.259 3.008 -10.123 1.00 16.66 H new ATOM 0 HE1 PHE A 30 0.256 -0.154 -6.870 1.00 50.00 H new ATOM 0 HE2 PHE A 30 0.625 1.310 -10.890 1.00 50.00 H new ATOM 0 HZ PHE A 30 -0.376 -0.272 -9.264 1.00 50.00 H new ATOM 115 N CYS A 31 0.151 4.946 -7.783 1.00 12.50 N ATOM 116 CA CYS A 31 -0.940 5.366 -8.651 1.00 12.50 C ATOM 117 C CYS A 31 -0.862 6.877 -8.868 1.00 12.50 C ATOM 118 O CYS A 31 -1.495 7.421 -9.771 1.00 12.50 O ATOM 119 CB CYS A 31 -2.284 4.987 -8.028 1.00 12.50 C ATOM 120 SG CYS A 31 -1.986 4.101 -6.452 1.00 12.50 S ATOM 0 H CYS A 31 -0.148 4.500 -6.916 1.00 12.50 H new ATOM 0 HA CYS A 31 -0.852 4.861 -9.613 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -2.881 5.881 -7.850 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -2.851 4.356 -8.713 1.00 12.50 H new ATOM 0 HG CYS A 31 -1.935 4.958 -5.476 1.00 12.50 H new ATOM 125 N ARG A 32 -0.040 7.528 -8.042 1.00 12.50 N ATOM 126 CA ARG A 32 0.190 8.973 -8.139 1.00 12.50 C ATOM 127 C ARG A 32 -1.070 9.799 -7.845 1.00 12.50 C ATOM 128 O ARG A 32 -1.265 10.863 -8.436 1.00 12.50 O ATOM 129 CB ARG A 32 0.712 9.327 -9.544 1.00 12.50 C ATOM 130 CG ARG A 32 2.174 8.879 -9.702 1.00 12.50 C ATOM 131 CD ARG A 32 2.731 9.378 -11.040 1.00 50.00 C ATOM 132 NE ARG A 32 1.927 8.874 -12.150 1.00 50.00 N ATOM 133 CZ ARG A 32 2.470 8.597 -13.338 1.00 50.00 C ATOM 134 NH1 ARG A 32 3.753 8.755 -13.529 1.00 50.00 N ATOM 135 NH2 ARG A 32 1.716 8.163 -14.312 1.00 50.00 N ATOM 0 H ARG A 32 0.482 7.074 -7.292 1.00 12.50 H new ATOM 0 HA ARG A 32 0.931 9.225 -7.380 1.00 12.50 H new ATOM 0 HB2 ARG A 32 0.093 8.844 -10.301 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.635 10.402 -9.707 1.00 12.50 H new ATOM 0 HG2 ARG A 32 2.774 9.270 -8.880 1.00 12.50 H new ATOM 0 HG3 ARG A 32 2.237 7.792 -9.654 1.00 12.50 H new ATOM 0 HD2 ARG A 32 2.738 10.468 -11.054 1.00 50.00 H new ATOM 0 HD3 ARG A 32 3.765 9.051 -11.155 1.00 50.00 H new ATOM 0 HE ARG A 32 0.926 8.730 -12.015 1.00 50.00 H new ATOM 0 HH11 ARG A 32 4.344 9.091 -12.769 1.00 50.00 H new ATOM 0 HH12 ARG A 32 4.163 8.542 -14.438 1.00 50.00 H new ATOM 0 HH21 ARG A 32 0.715 8.036 -14.164 1.00 50.00 H new ATOM 0 HH22 ARG A 32 2.128 7.951 -15.220 1.00 50.00 H new ATOM 149 N ASN A 33 -1.913 9.337 -6.931 1.00 12.50 N ATOM 150 CA ASN A 33 -3.123 10.091 -6.595 1.00 12.50 C ATOM 151 C ASN A 33 -3.253 10.270 -5.086 1.00 12.50 C ATOM 152 O ASN A 33 -2.598 9.583 -4.302 1.00 12.50 O ATOM 153 CB ASN A 33 -4.380 9.415 -7.160 1.00 12.50 C ATOM 154 CG ASN A 33 -4.348 7.915 -6.902 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.671 7.128 -7.791 1.00 50.00 O ATOM 156 ND2 ASN A 33 -3.985 7.476 -5.735 1.00 50.00 N ATOM 0 H ASN A 33 -1.790 8.465 -6.417 1.00 12.50 H new ATOM 0 HA ASN A 33 -3.031 11.075 -7.055 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.269 9.849 -6.702 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.449 9.603 -8.231 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -3.966 6.473 -5.551 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -3.719 8.134 -5.003 1.00 50.00 H new ATOM 163 N VAL A 34 -4.085 11.230 -4.697 1.00 12.50 N ATOM 164 CA VAL A 34 -4.299 11.556 -3.293 1.00 12.50 C ATOM 165 C VAL A 34 -5.070 10.461 -2.547 1.00 12.50 C ATOM 166 O VAL A 34 -5.754 9.638 -3.156 1.00 12.50 O ATOM 167 CB VAL A 34 -5.062 12.877 -3.216 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.570 13.096 -1.795 1.00 12.50 C ATOM 169 CG2 VAL A 34 -4.128 14.028 -3.610 1.00 12.50 C ATOM 0 H VAL A 34 -4.628 11.802 -5.344 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.326 11.639 -2.808 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.910 12.845 -3.899 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -6.114 14.039 -1.744 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -6.235 12.279 -1.516 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.725 13.127 -1.107 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.671 14.972 -3.556 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -3.279 14.058 -2.927 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.770 13.874 -4.628 1.00 12.50 H new ATOM 179 N SER A 35 -4.950 10.475 -1.214 1.00 12.50 N ATOM 180 CA SER A 35 -5.633 9.503 -0.362 1.00 12.50 C ATOM 181 C SER A 35 -7.146 9.704 -0.389 1.00 12.50 C ATOM 182 O SER A 35 -7.674 10.524 0.364 1.00 12.50 O ATOM 183 CB SER A 35 -5.152 9.641 1.090 1.00 12.50 C ATOM 184 OG SER A 35 -6.043 8.936 1.947 1.00 12.50 O ATOM 0 H SER A 35 -4.383 11.153 -0.704 1.00 12.50 H new ATOM 0 HA SER A 35 -5.397 8.511 -0.748 1.00 12.50 H new ATOM 0 HB2 SER A 35 -4.142 9.244 1.190 1.00 12.50 H new ATOM 0 HB3 SER A 35 -5.111 10.693 1.374 1.00 12.50 H new ATOM 0 HG SER A 35 -5.664 8.058 2.161 1.00 12.50 H new ATOM 190 N TYR A 36 -7.856 8.938 -1.219 1.00 12.50 N ATOM 191 CA TYR A 36 -9.307 9.067 -1.253 1.00 12.50 C ATOM 192 C TYR A 36 -9.860 8.793 0.143 1.00 12.50 C ATOM 193 O TYR A 36 -10.726 9.517 0.640 1.00 12.50 O ATOM 194 CB TYR A 36 -9.959 8.094 -2.248 1.00 12.50 C ATOM 195 CG TYR A 36 -8.956 7.515 -3.219 1.00 12.50 C ATOM 196 CD1 TYR A 36 -8.238 8.346 -4.089 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.777 6.131 -3.266 1.00 12.50 C ATOM 198 CE1 TYR A 36 -7.330 7.783 -5.000 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.875 5.568 -4.174 1.00 12.50 C ATOM 200 CZ TYR A 36 -7.154 6.393 -5.044 1.00 12.50 C ATOM 201 OH TYR A 36 -6.258 5.838 -5.940 1.00 12.50 O ATOM 0 H TYR A 36 -7.463 8.245 -1.856 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.542 10.080 -1.580 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.441 7.284 -1.700 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.741 8.613 -2.802 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -8.382 9.416 -4.059 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -9.337 5.493 -2.599 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -6.768 8.420 -5.666 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.735 4.498 -4.204 1.00 12.50 H new ATOM 0 HH TYR A 36 -6.305 6.321 -6.792 1.00 12.50 H new ATOM 211 N GLY A 37 -9.342 7.736 0.768 1.00 16.66 N ATOM 212 CA GLY A 37 -9.772 7.357 2.111 1.00 16.66 C ATOM 213 C GLY A 37 -9.237 5.977 2.495 1.00 16.66 C ATOM 214 O GLY A 37 -8.494 5.837 3.470 1.00 16.66 O ATOM 0 H GLY A 37 -8.627 7.130 0.367 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -9.423 8.098 2.830 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -10.861 7.354 2.160 1.00 16.66 H new ATOM 218 N PRO A 38 -9.602 4.970 1.745 1.00 12.50 N ATOM 219 CA PRO A 38 -9.161 3.565 1.987 1.00 12.50 C ATOM 220 C PRO A 38 -7.706 3.364 1.580 1.00 12.50 C ATOM 221 O PRO A 38 -7.402 3.275 0.390 1.00 12.50 O ATOM 222 CB PRO A 38 -10.098 2.713 1.111 1.00 50.00 C ATOM 223 CG PRO A 38 -11.049 3.658 0.439 1.00 50.00 C ATOM 224 CD PRO A 38 -10.476 5.063 0.578 1.00 50.00 C ATOM 0 HA PRO A 38 -9.214 3.294 3.041 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.528 2.149 0.372 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.640 1.987 1.718 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -11.171 3.396 -0.612 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -12.036 3.600 0.898 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -9.923 5.359 -0.313 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.263 5.803 0.726 1.00 50.00 H new ATOM 232 N MET A 39 -6.809 3.312 2.564 1.00 12.50 N ATOM 233 CA MET A 39 -5.386 3.144 2.271 1.00 12.50 C ATOM 234 C MET A 39 -4.693 2.224 3.274 1.00 12.50 C ATOM 235 O MET A 39 -5.299 1.743 4.232 1.00 12.50 O ATOM 236 CB MET A 39 -4.683 4.502 2.283 1.00 12.50 C ATOM 237 CG MET A 39 -5.477 5.509 1.446 1.00 12.50 C ATOM 238 SD MET A 39 -4.443 6.949 1.101 1.00 12.50 S ATOM 239 CE MET A 39 -3.149 6.101 0.169 1.00 12.50 C ATOM 0 H MET A 39 -7.037 3.382 3.556 1.00 12.50 H new ATOM 0 HA MET A 39 -5.318 2.687 1.284 1.00 12.50 H new ATOM 0 HB2 MET A 39 -4.588 4.863 3.307 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.673 4.402 1.885 1.00 12.50 H new ATOM 0 HG2 MET A 39 -5.801 5.048 0.513 1.00 12.50 H new ATOM 0 HG3 MET A 39 -6.377 5.813 1.980 1.00 12.50 H new ATOM 0 HE1 MET A 39 -2.720 6.785 -0.564 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.369 5.766 0.852 1.00 12.50 H new ATOM 0 HE3 MET A 39 -3.576 5.240 -0.345 1.00 12.50 H new ATOM 249 N VAL A 40 -3.403 1.999 3.027 1.00 12.50 N ATOM 250 CA VAL A 40 -2.575 1.149 3.879 1.00 12.50 C ATOM 251 C VAL A 40 -1.108 1.527 3.705 1.00 12.50 C ATOM 252 O VAL A 40 -0.718 2.046 2.662 1.00 12.50 O ATOM 253 CB VAL A 40 -2.761 -0.324 3.505 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.509 -0.501 2.005 1.00 12.50 C ATOM 255 CG2 VAL A 40 -1.765 -1.185 4.296 1.00 12.50 C ATOM 0 H VAL A 40 -2.904 2.400 2.233 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.877 1.295 4.916 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.778 -0.635 3.745 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.641 -1.549 1.735 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.215 0.110 1.443 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.492 -0.190 1.768 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -1.898 -2.233 4.029 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.747 -0.876 4.057 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -1.942 -1.057 5.364 1.00 12.50 H new ATOM 265 N ALA A 41 -0.299 1.262 4.726 1.00 12.50 N ATOM 266 CA ALA A 41 1.123 1.582 4.663 1.00 12.50 C ATOM 267 C ALA A 41 1.954 0.322 4.427 1.00 12.50 C ATOM 268 O ALA A 41 1.758 -0.692 5.095 1.00 12.50 O ATOM 269 CB ALA A 41 1.560 2.253 5.966 1.00 50.00 C ATOM 0 H ALA A 41 -0.600 0.830 5.600 1.00 12.50 H new ATOM 0 HA ALA A 41 1.286 2.264 3.829 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.623 2.490 5.915 1.00 50.00 H new ATOM 0 HB2 ALA A 41 0.990 3.171 6.112 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.379 1.577 6.802 1.00 50.00 H new ATOM 275 N CYS A 42 2.882 0.397 3.469 1.00 12.50 N ATOM 276 CA CYS A 42 3.741 -0.744 3.146 1.00 12.50 C ATOM 277 C CYS A 42 4.377 -1.328 4.411 1.00 12.50 C ATOM 278 O CYS A 42 5.310 -0.752 4.976 1.00 12.50 O ATOM 279 CB CYS A 42 4.845 -0.322 2.160 1.00 12.50 C ATOM 280 SG CYS A 42 5.109 -1.677 0.895 1.00 12.50 S ATOM 0 H CYS A 42 3.057 1.230 2.907 1.00 12.50 H new ATOM 0 HA CYS A 42 3.119 -1.510 2.683 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.566 0.606 1.661 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.773 -0.128 2.698 1.00 12.50 H new ATOM 0 HG CYS A 42 5.475 -1.150 -0.236 1.00 12.50 H new ATOM 285 N ASP A 43 3.867 -2.482 4.842 1.00 12.50 N ATOM 286 CA ASP A 43 4.386 -3.153 6.031 1.00 12.50 C ATOM 287 C ASP A 43 5.533 -4.073 5.635 1.00 12.50 C ATOM 288 O ASP A 43 5.654 -5.195 6.133 1.00 12.50 O ATOM 289 CB ASP A 43 3.272 -3.967 6.694 1.00 12.50 C ATOM 290 CG ASP A 43 3.457 -3.988 8.211 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.699 -2.933 8.777 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.349 -5.057 8.787 1.00 12.50 O ATOM 0 H ASP A 43 3.096 -2.970 4.385 1.00 12.50 H new ATOM 0 HA ASP A 43 4.750 -2.407 6.738 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.302 -3.537 6.446 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.278 -4.986 6.307 1.00 12.50 H new ATOM 297 N ASN A 44 6.360 -3.585 4.719 1.00 12.50 N ATOM 298 CA ASN A 44 7.496 -4.353 4.221 1.00 12.50 C ATOM 299 C ASN A 44 8.815 -3.653 4.552 1.00 12.50 C ATOM 300 O ASN A 44 8.966 -2.456 4.300 1.00 12.50 O ATOM 301 CB ASN A 44 7.352 -4.525 2.701 1.00 12.50 C ATOM 302 CG ASN A 44 8.707 -4.733 2.022 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.641 -5.266 2.619 1.00 12.50 O ATOM 304 ND2 ASN A 44 8.861 -4.348 0.787 1.00 12.50 N ATOM 0 H ASN A 44 6.265 -2.658 4.304 1.00 12.50 H new ATOM 0 HA ASN A 44 7.507 -5.330 4.704 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.706 -5.377 2.491 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.866 -3.645 2.280 1.00 12.50 H new ATOM 0 HD21 ASN A 44 9.755 -4.489 0.317 1.00 12.50 H new ATOM 0 HD22 ASN A 44 8.088 -3.906 0.290 1.00 12.50 H new ATOM 311 N PRO A 45 9.770 -4.382 5.091 1.00 12.50 N ATOM 312 CA PRO A 45 11.113 -3.829 5.438 1.00 12.50 C ATOM 313 C PRO A 45 11.638 -2.901 4.342 1.00 12.50 C ATOM 314 O PRO A 45 12.381 -1.957 4.612 1.00 12.50 O ATOM 315 CB PRO A 45 11.982 -5.080 5.577 1.00 25.00 C ATOM 316 CG PRO A 45 11.045 -6.159 6.009 1.00 25.00 C ATOM 317 CD PRO A 45 9.672 -5.814 5.425 1.00 25.00 C ATOM 0 HA PRO A 45 11.100 -3.218 6.340 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.464 -5.332 4.633 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.775 -4.930 6.310 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.384 -7.131 5.651 1.00 25.00 H new ATOM 0 HG3 PRO A 45 10.999 -6.218 7.096 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.452 -6.415 4.542 1.00 25.00 H new ATOM 0 HD3 PRO A 45 8.875 -6.001 6.144 1.00 25.00 H new ATOM 325 N ALA A 46 11.211 -3.170 3.108 1.00 12.50 N ATOM 326 CA ALA A 46 11.598 -2.352 1.965 1.00 12.50 C ATOM 327 C ALA A 46 10.427 -1.442 1.590 1.00 12.50 C ATOM 328 O ALA A 46 10.229 -0.405 2.226 1.00 12.50 O ATOM 329 CB ALA A 46 11.991 -3.243 0.783 1.00 50.00 C ATOM 0 H ALA A 46 10.596 -3.950 2.877 1.00 12.50 H new ATOM 0 HA ALA A 46 12.462 -1.741 2.225 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.278 -2.619 -0.063 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.831 -3.876 1.068 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.144 -3.869 0.502 1.00 50.00 H new ATOM 335 N CYS A 47 9.638 -1.842 0.583 1.00 12.50 N ATOM 336 CA CYS A 47 8.473 -1.052 0.166 1.00 12.50 C ATOM 337 C CYS A 47 8.888 0.406 -0.108 1.00 12.50 C ATOM 338 O CYS A 47 9.042 1.195 0.824 1.00 12.50 O ATOM 339 CB CYS A 47 7.416 -1.082 1.282 1.00 12.50 C ATOM 340 SG CYS A 47 5.924 -2.057 0.793 1.00 12.50 S ATOM 0 H CYS A 47 9.783 -2.698 0.048 1.00 12.50 H new ATOM 0 HA CYS A 47 8.061 -1.479 -0.748 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.852 -1.513 2.183 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.119 -0.063 1.528 1.00 12.50 H new ATOM 0 HG CYS A 47 4.952 -1.245 0.500 1.00 12.50 H new ATOM 345 N PRO A 48 9.085 0.773 -1.356 1.00 12.50 N ATOM 346 CA PRO A 48 9.511 2.158 -1.741 1.00 12.50 C ATOM 347 C PRO A 48 8.711 3.259 -1.036 1.00 12.50 C ATOM 348 O PRO A 48 9.244 4.333 -0.763 1.00 12.50 O ATOM 349 CB PRO A 48 9.306 2.215 -3.264 1.00 25.00 C ATOM 350 CG PRO A 48 8.662 0.924 -3.661 1.00 25.00 C ATOM 351 CD PRO A 48 8.922 -0.077 -2.537 1.00 25.00 C ATOM 0 HA PRO A 48 10.542 2.343 -1.441 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.677 3.062 -3.538 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.258 2.346 -3.778 1.00 25.00 H new ATOM 0 HG2 PRO A 48 7.591 1.060 -3.815 1.00 25.00 H new ATOM 0 HG3 PRO A 48 9.076 0.561 -4.602 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.092 -0.773 -2.419 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.814 -0.674 -2.729 1.00 25.00 H new ATOM 359 N PHE A 49 7.442 2.988 -0.740 1.00 12.50 N ATOM 360 CA PHE A 49 6.594 3.966 -0.057 1.00 12.50 C ATOM 361 C PHE A 49 5.935 3.313 1.156 1.00 12.50 C ATOM 362 O PHE A 49 6.180 2.143 1.435 1.00 12.50 O ATOM 363 CB PHE A 49 5.527 4.507 -1.017 1.00 50.00 C ATOM 364 CG PHE A 49 6.132 5.571 -1.902 1.00 50.00 C ATOM 365 CD1 PHE A 49 6.155 6.907 -1.481 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.672 5.220 -3.146 1.00 50.00 C ATOM 367 CE1 PHE A 49 6.716 7.890 -2.304 1.00 50.00 C ATOM 368 CE2 PHE A 49 7.232 6.205 -3.968 1.00 50.00 C ATOM 369 CZ PHE A 49 7.253 7.539 -3.548 1.00 50.00 C ATOM 0 H PHE A 49 6.979 2.106 -0.960 1.00 12.50 H new ATOM 0 HA PHE A 49 7.209 4.801 0.278 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.128 3.696 -1.627 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.692 4.922 -0.452 1.00 50.00 H new ATOM 0 HD1 PHE A 49 5.740 7.178 -0.522 1.00 50.00 H new ATOM 0 HD2 PHE A 49 6.656 4.190 -3.471 1.00 50.00 H new ATOM 0 HE1 PHE A 49 6.735 8.920 -1.979 1.00 50.00 H new ATOM 0 HE2 PHE A 49 7.648 5.935 -4.927 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.684 8.298 -4.184 1.00 50.00 H new ATOM 379 N GLU A 50 5.105 4.068 1.880 1.00 12.50 N ATOM 380 CA GLU A 50 4.434 3.521 3.060 1.00 12.50 C ATOM 381 C GLU A 50 2.988 4.008 3.147 1.00 12.50 C ATOM 382 O GLU A 50 2.459 4.211 4.238 1.00 12.50 O ATOM 383 CB GLU A 50 5.199 3.906 4.337 1.00 12.50 C ATOM 384 CG GLU A 50 6.288 2.859 4.613 1.00 12.50 C ATOM 385 CD GLU A 50 6.863 3.038 6.021 1.00 12.50 C ATOM 386 OE1 GLU A 50 6.881 4.162 6.500 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.282 2.047 6.596 1.00 12.50 O ATOM 0 H GLU A 50 4.885 5.042 1.675 1.00 12.50 H new ATOM 0 HA GLU A 50 4.423 2.435 2.967 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.648 4.893 4.222 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.513 3.965 5.182 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.872 1.857 4.509 1.00 12.50 H new ATOM 0 HG3 GLU A 50 7.084 2.951 3.875 1.00 12.50 H new ATOM 394 N TRP A 51 2.351 4.171 1.987 1.00 12.50 N ATOM 395 CA TRP A 51 0.957 4.611 1.924 1.00 12.50 C ATOM 396 C TRP A 51 0.389 4.323 0.530 1.00 12.50 C ATOM 397 O TRP A 51 0.914 4.798 -0.478 1.00 12.50 O ATOM 398 CB TRP A 51 0.844 6.108 2.241 1.00 12.50 C ATOM 399 CG TRP A 51 0.935 6.332 3.725 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.809 7.172 4.324 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.148 5.729 4.801 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.616 7.122 5.692 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.607 6.247 6.037 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.904 4.791 4.828 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.044 5.853 7.252 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.473 4.394 6.051 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.999 4.923 7.261 1.00 12.50 C ATOM 0 H TRP A 51 2.779 4.004 1.076 1.00 12.50 H new ATOM 0 HA TRP A 51 0.383 4.061 2.669 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.638 6.656 1.734 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -0.102 6.497 1.864 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.540 7.783 3.816 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.155 7.667 6.365 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.275 4.375 3.903 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.412 6.265 8.180 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.281 3.677 6.059 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.439 4.612 8.197 1.00 12.50 H new ATOM 418 N PHE A 52 -0.669 3.514 0.485 1.00 12.50 N ATOM 419 CA PHE A 52 -1.298 3.135 -0.782 1.00 12.50 C ATOM 420 C PHE A 52 -2.801 2.974 -0.583 1.00 12.50 C ATOM 421 O PHE A 52 -3.240 2.542 0.479 1.00 12.50 O ATOM 422 CB PHE A 52 -0.706 1.813 -1.298 1.00 12.50 C ATOM 423 CG PHE A 52 0.805 1.869 -1.259 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.468 1.925 -0.029 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.545 1.870 -2.450 1.00 12.50 C ATOM 426 CE1 PHE A 52 2.861 1.979 0.015 1.00 12.50 C ATOM 427 CE2 PHE A 52 2.944 1.919 -2.404 1.00 12.50 C ATOM 428 CZ PHE A 52 3.600 1.978 -1.171 1.00 12.50 C ATOM 0 H PHE A 52 -1.109 3.108 1.311 1.00 12.50 H new ATOM 0 HA PHE A 52 -1.108 3.919 -1.515 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.063 0.983 -0.688 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.044 1.627 -2.317 1.00 12.50 H new ATOM 0 HD1 PHE A 52 0.900 1.926 0.889 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.037 1.833 -3.402 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.369 2.022 0.967 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.515 1.911 -3.320 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.678 2.023 -1.135 1.00 12.50 H new ATOM 438 N HIS A 53 -3.587 3.317 -1.602 1.00 12.50 N ATOM 439 CA HIS A 53 -5.043 3.202 -1.501 1.00 12.50 C ATOM 440 C HIS A 53 -5.514 1.806 -1.859 1.00 12.50 C ATOM 441 O HIS A 53 -4.781 1.019 -2.459 1.00 12.50 O ATOM 442 CB HIS A 53 -5.753 4.186 -2.437 1.00 12.50 C ATOM 443 CG HIS A 53 -4.949 5.437 -2.587 1.00 12.50 C ATOM 444 ND1 HIS A 53 -3.679 5.433 -3.129 1.00 12.50 N ATOM 445 CD2 HIS A 53 -5.227 6.739 -2.289 1.00 12.50 C ATOM 446 CE1 HIS A 53 -3.237 6.700 -3.144 1.00 12.50 C ATOM 447 NE2 HIS A 53 -4.145 7.542 -2.643 1.00 12.50 N ATOM 0 H HIS A 53 -3.248 3.672 -2.496 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.293 3.428 -0.464 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -5.904 3.724 -3.413 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.740 4.426 -2.041 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -6.146 7.093 -1.846 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -2.268 7.001 -3.515 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -4.064 8.554 -2.542 1.00 12.50 H new ATOM 456 N TYR A 54 -6.767 1.527 -1.516 1.00 12.50 N ATOM 457 CA TYR A 54 -7.366 0.246 -1.831 1.00 12.50 C ATOM 458 C TYR A 54 -7.837 0.278 -3.278 1.00 12.50 C ATOM 459 O TYR A 54 -8.099 -0.758 -3.888 1.00 12.50 O ATOM 460 CB TYR A 54 -8.521 -0.046 -0.873 1.00 12.50 C ATOM 461 CG TYR A 54 -7.979 -0.194 0.539 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.592 -0.196 0.772 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.863 -0.330 1.616 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.099 -0.341 2.070 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.363 -0.474 2.915 1.00 12.50 C ATOM 466 CZ TYR A 54 -6.982 -0.478 3.142 1.00 50.00 C ATOM 467 OH TYR A 54 -6.496 -0.626 4.424 1.00 50.00 O ATOM 0 H TYR A 54 -7.382 2.173 -1.021 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.636 -0.554 -1.712 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -9.253 0.761 -0.911 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -9.036 -0.958 -1.174 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.907 -0.085 -0.055 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.929 -0.324 1.445 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -5.033 -0.347 2.245 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -9.045 -0.582 3.745 1.00 12.50 H new ATOM 0 HH TYR A 54 -6.144 0.232 4.741 1.00 50.00 H new ATOM 477 N GLY A 55 -7.872 1.494 -3.826 1.00 12.50 N ATOM 478 CA GLY A 55 -8.231 1.693 -5.223 1.00 12.50 C ATOM 479 C GLY A 55 -6.948 1.603 -6.036 1.00 12.50 C ATOM 480 O GLY A 55 -6.942 1.163 -7.188 1.00 12.50 O ATOM 0 H GLY A 55 -7.655 2.353 -3.320 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.946 0.937 -5.548 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.708 2.663 -5.363 1.00 12.50 H new ATOM 484 N CYS A 56 -5.857 1.996 -5.375 1.00 12.50 N ATOM 485 CA CYS A 56 -4.522 1.945 -5.957 1.00 12.50 C ATOM 486 C CYS A 56 -4.111 0.484 -6.094 1.00 12.50 C ATOM 487 O CYS A 56 -3.615 0.055 -7.138 1.00 12.50 O ATOM 488 CB CYS A 56 -3.534 2.662 -5.018 1.00 12.50 C ATOM 489 SG CYS A 56 -2.360 3.704 -5.957 1.00 12.50 S ATOM 0 H CYS A 56 -5.878 2.358 -4.422 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.517 2.431 -6.933 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.086 3.280 -4.310 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -2.983 1.924 -4.435 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.165 3.200 -5.868 1.00 12.50 H new ATOM 494 N VAL A 57 -4.332 -0.275 -5.018 1.00 12.50 N ATOM 495 CA VAL A 57 -3.989 -1.690 -5.000 1.00 12.50 C ATOM 496 C VAL A 57 -5.250 -2.558 -5.070 1.00 12.50 C ATOM 497 O VAL A 57 -6.169 -2.256 -5.836 1.00 12.50 O ATOM 498 CB VAL A 57 -3.194 -2.002 -3.728 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.978 -1.073 -3.645 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.088 -1.790 -2.498 1.00 12.50 C ATOM 0 H VAL A 57 -4.746 0.070 -4.152 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.379 -1.918 -5.874 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.858 -3.038 -3.755 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.412 -1.294 -2.740 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.343 -1.227 -4.517 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.313 -0.036 -3.618 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.521 -2.012 -1.594 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.427 -0.754 -2.469 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -4.951 -2.453 -2.557 1.00 12.50 H new ATOM 510 N GLY A 58 -5.287 -3.636 -4.279 1.00 12.50 N ATOM 511 CA GLY A 58 -6.445 -4.530 -4.281 1.00 12.50 C ATOM 512 C GLY A 58 -6.671 -5.205 -2.925 1.00 12.50 C ATOM 513 O GLY A 58 -5.978 -6.160 -2.575 1.00 12.50 O ATOM 0 H GLY A 58 -4.540 -3.906 -3.639 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.336 -3.964 -4.554 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -6.307 -5.295 -5.045 1.00 12.50 H new ATOM 517 N LEU A 59 -7.675 -4.720 -2.189 1.00 12.50 N ATOM 518 CA LEU A 59 -8.034 -5.292 -0.892 1.00 12.50 C ATOM 519 C LEU A 59 -9.209 -4.539 -0.264 1.00 12.50 C ATOM 520 O LEU A 59 -9.190 -3.317 -0.130 1.00 12.50 O ATOM 521 CB LEU A 59 -6.854 -5.335 0.108 1.00 12.50 C ATOM 522 CG LEU A 59 -5.816 -4.196 -0.066 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.391 -2.935 -0.716 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.286 -3.811 1.316 1.00 12.50 C ATOM 0 H LEU A 59 -8.254 -3.930 -2.472 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.324 -6.323 -1.096 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.253 -5.293 1.122 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.343 -6.292 0.006 1.00 12.50 H new ATOM 0 HG LEU A 59 -5.036 -4.577 -0.726 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.608 -2.182 -0.805 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -6.774 -3.179 -1.707 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.201 -2.545 -0.099 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.554 -3.010 1.215 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -6.112 -3.470 1.941 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.814 -4.678 1.779 1.00 12.50 H new ATOM 536 N LYS A 60 -10.236 -5.285 0.128 1.00 12.50 N ATOM 537 CA LYS A 60 -11.408 -4.684 0.751 1.00 12.50 C ATOM 538 C LYS A 60 -11.171 -4.545 2.247 1.00 12.50 C ATOM 539 O LYS A 60 -11.374 -5.494 3.005 1.00 12.50 O ATOM 540 CB LYS A 60 -12.646 -5.549 0.500 1.00 50.00 C ATOM 541 CG LYS A 60 -12.895 -5.657 -1.006 1.00 50.00 C ATOM 542 CD LYS A 60 -14.108 -6.559 -1.263 1.00 50.00 C ATOM 543 CE LYS A 60 -14.301 -6.748 -2.770 1.00 50.00 C ATOM 544 NZ LYS A 60 -14.671 -5.446 -3.393 1.00 50.00 N ATOM 0 H LYS A 60 -10.281 -6.299 0.026 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.576 -3.699 0.315 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.503 -6.541 0.928 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -13.514 -5.112 0.993 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -13.069 -4.667 -1.428 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -12.014 -6.065 -1.502 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -13.963 -7.526 -0.781 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -15.002 -6.116 -0.825 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -13.384 -7.130 -3.219 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -15.080 -7.487 -2.957 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -15.030 -5.611 -4.355 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -15.408 -4.985 -2.822 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -13.833 -4.832 -3.437 1.00 50.00 H new ATOM 558 N GLN A 61 -10.721 -3.356 2.656 1.00 12.50 N ATOM 559 CA GLN A 61 -10.433 -3.076 4.064 1.00 12.50 C ATOM 560 C GLN A 61 -9.178 -3.822 4.519 1.00 12.50 C ATOM 561 O GLN A 61 -8.933 -4.959 4.113 1.00 12.50 O ATOM 562 CB GLN A 61 -11.629 -3.463 4.944 1.00 25.00 C ATOM 563 CG GLN A 61 -12.855 -2.646 4.523 1.00 25.00 C ATOM 564 CD GLN A 61 -14.038 -2.962 5.435 1.00 50.00 C ATOM 565 OE1 GLN A 61 -14.021 -3.959 6.158 1.00 50.00 O ATOM 566 NE2 GLN A 61 -15.071 -2.165 5.446 1.00 50.00 N ATOM 0 H GLN A 61 -10.548 -2.570 2.029 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.254 -2.006 4.168 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.837 -4.528 4.846 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.398 -3.278 5.993 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -12.625 -1.582 4.569 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -13.114 -2.872 3.488 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -15.085 -1.339 4.847 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -15.865 -2.367 6.054 1.00 50.00 H new ATOM 575 N ALA A 62 -8.380 -3.162 5.363 1.00 12.50 N ATOM 576 CA ALA A 62 -7.145 -3.759 5.868 1.00 12.50 C ATOM 577 C ALA A 62 -7.448 -4.976 6.739 1.00 12.50 C ATOM 578 O ALA A 62 -8.326 -4.924 7.602 1.00 12.50 O ATOM 579 CB ALA A 62 -6.360 -2.735 6.696 1.00 50.00 C ATOM 0 H ALA A 62 -8.567 -2.220 5.708 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.549 -4.072 5.010 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.443 -3.193 7.066 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -6.111 -1.877 6.072 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.967 -2.407 7.539 1.00 50.00 H new ATOM 585 N PRO A 63 -6.733 -6.059 6.541 1.00 16.66 N ATOM 586 CA PRO A 63 -6.928 -7.304 7.338 1.00 16.66 C ATOM 587 C PRO A 63 -6.427 -7.134 8.770 1.00 16.66 C ATOM 588 O PRO A 63 -5.569 -6.292 9.036 1.00 16.66 O ATOM 589 CB PRO A 63 -6.101 -8.356 6.592 1.00 16.66 C ATOM 590 CG PRO A 63 -5.068 -7.590 5.836 1.00 16.66 C ATOM 591 CD PRO A 63 -5.666 -6.212 5.539 1.00 16.66 C ATOM 0 HA PRO A 63 -7.979 -7.577 7.426 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -5.639 -9.057 7.287 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -6.727 -8.941 5.918 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -4.152 -7.496 6.420 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -4.805 -8.104 4.912 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -4.918 -5.425 5.631 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -6.061 -6.159 4.525 1.00 16.66 H new ATOM 599 N LYS A 64 -6.967 -7.934 9.686 1.00 25.00 N ATOM 600 CA LYS A 64 -6.563 -7.856 11.087 1.00 25.00 C ATOM 601 C LYS A 64 -5.041 -7.902 11.214 1.00 25.00 C ATOM 602 O LYS A 64 -4.458 -7.201 12.042 1.00 25.00 O ATOM 603 CB LYS A 64 -7.183 -9.016 11.875 1.00 25.00 C ATOM 604 CG LYS A 64 -6.881 -8.845 13.369 1.00 25.00 C ATOM 605 CD LYS A 64 -7.425 -10.045 14.149 1.00 25.00 C ATOM 606 CE LYS A 64 -7.128 -9.862 15.641 1.00 25.00 C ATOM 607 NZ LYS A 64 -5.668 -10.038 15.882 1.00 25.00 N ATOM 0 H LYS A 64 -7.678 -8.637 9.486 1.00 25.00 H new ATOM 0 HA LYS A 64 -6.918 -6.910 11.495 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -8.260 -9.044 11.713 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -6.782 -9.965 11.519 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -5.806 -8.756 13.524 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -7.334 -7.925 13.738 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -8.499 -10.139 13.990 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -6.968 -10.966 13.786 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -7.444 -8.871 15.967 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -7.694 -10.586 16.227 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -5.494 -10.134 16.903 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -5.336 -10.893 15.392 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -5.154 -9.210 15.520 1.00 25.00 H new ATOM 621 N GLY A 65 -4.408 -8.732 10.390 1.00 25.00 N ATOM 622 CA GLY A 65 -2.955 -8.870 10.418 1.00 25.00 C ATOM 623 C GLY A 65 -2.268 -7.681 9.759 1.00 25.00 C ATOM 624 O GLY A 65 -2.122 -6.619 10.368 1.00 25.00 O ATOM 0 H GLY A 65 -4.876 -9.317 9.697 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.617 -8.960 11.450 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.666 -9.788 9.906 1.00 25.00 H new ATOM 628 N LYS A 66 -1.835 -7.867 8.516 1.00 12.50 N ATOM 629 CA LYS A 66 -1.151 -6.803 7.795 1.00 12.50 C ATOM 630 C LYS A 66 -1.278 -6.988 6.285 1.00 12.50 C ATOM 631 O LYS A 66 -1.369 -8.113 5.790 1.00 12.50 O ATOM 632 CB LYS A 66 0.334 -6.797 8.178 1.00 12.50 C ATOM 633 CG LYS A 66 1.033 -8.005 7.538 1.00 12.50 C ATOM 634 CD LYS A 66 2.520 -8.000 7.899 1.00 12.50 C ATOM 635 CE LYS A 66 3.230 -9.116 7.133 1.00 12.50 C ATOM 636 NZ LYS A 66 2.668 -10.432 7.546 1.00 12.50 N ATOM 0 H LYS A 66 -1.945 -8.736 7.993 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.615 -5.855 8.068 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.803 -5.872 7.843 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.441 -6.834 9.262 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.569 -8.929 7.883 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.913 -7.974 6.455 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.963 -7.035 7.652 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.646 -8.143 8.972 1.00 12.50 H new ATOM 0 HE2 LYS A 66 3.103 -8.974 6.060 1.00 12.50 H new ATOM 0 HE3 LYS A 66 4.301 -9.086 7.334 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 3.310 -11.193 7.247 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 2.562 -10.455 8.580 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 1.739 -10.568 7.100 1.00 12.50 H new ATOM 650 N TRP A 67 -1.250 -5.872 5.567 1.00 99.99 N ATOM 651 CA TRP A 67 -1.324 -5.892 4.112 1.00 99.99 C ATOM 652 C TRP A 67 -0.022 -5.336 3.554 1.00 99.99 C ATOM 653 O TRP A 67 0.732 -4.672 4.269 1.00 99.99 O ATOM 654 CB TRP A 67 -2.523 -5.062 3.633 1.00 99.99 C ATOM 655 CG TRP A 67 -2.356 -4.656 2.200 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.833 -3.480 1.787 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.707 -5.390 0.988 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.854 -3.436 0.407 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.373 -4.593 -0.132 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.274 -6.654 0.755 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.597 -5.032 -1.437 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.500 -7.100 -0.558 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.160 -6.290 -1.652 1.00 99.99 C ATOM 0 H TRP A 67 -1.176 -4.938 5.971 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.463 -6.913 3.757 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.439 -5.641 3.746 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.628 -4.174 4.257 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.459 -2.700 2.433 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.526 -2.644 -0.146 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.538 -7.286 1.590 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.336 -4.402 -2.275 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -3.938 -8.073 -0.726 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.334 -6.640 -2.659 1.00 99.99 H new ATOM 674 N TYR A 68 0.252 -5.618 2.290 1.00 99.99 N ATOM 675 CA TYR A 68 1.478 -5.146 1.671 1.00 99.99 C ATOM 676 C TYR A 68 1.189 -4.043 0.670 1.00 99.99 C ATOM 677 O TYR A 68 0.366 -4.202 -0.228 1.00 99.99 O ATOM 678 CB TYR A 68 2.194 -6.308 1.000 1.00 99.99 C ATOM 679 CG TYR A 68 3.012 -7.026 2.044 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.182 -6.438 2.539 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.597 -8.273 2.526 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.941 -7.098 3.511 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.357 -8.934 3.499 1.00 99.99 C ATOM 684 CZ TYR A 68 4.527 -8.346 3.992 1.00 99.99 C ATOM 685 OH TYR A 68 5.277 -8.997 4.950 1.00 99.99 O ATOM 0 H TYR A 68 -0.353 -6.166 1.678 1.00 99.99 H new ATOM 0 HA TYR A 68 2.124 -4.731 2.444 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.472 -6.989 0.548 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.836 -5.946 0.197 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.499 -5.474 2.170 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.692 -8.725 2.148 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.845 -6.645 3.890 1.00 99.99 H new ATOM 0 HE2 TYR A 68 3.040 -9.898 3.869 1.00 99.99 H new ATOM 0 HH TYR A 68 5.735 -8.337 5.511 1.00 99.99 H new ATOM 695 N CYS A 69 1.868 -2.921 0.863 1.00 99.99 N ATOM 696 CA CYS A 69 1.706 -1.743 0.021 1.00 99.99 C ATOM 697 C CYS A 69 1.358 -2.074 -1.432 1.00 99.99 C ATOM 698 O CYS A 69 0.614 -1.331 -2.067 1.00 99.99 O ATOM 699 CB CYS A 69 2.975 -0.893 0.076 1.00 99.99 C ATOM 700 SG CYS A 69 4.443 -1.903 0.559 1.00 99.99 S ATOM 0 H CYS A 69 2.550 -2.801 1.612 1.00 99.99 H new ATOM 0 HA CYS A 69 0.858 -1.186 0.420 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.151 -0.436 -0.898 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.840 -0.081 0.790 1.00 99.99 H new ATOM 0 HG CYS A 69 5.453 -1.590 -0.197 1.00 99.99 H new ATOM 705 N SER A 70 1.887 -3.174 -1.957 1.00 99.99 N ATOM 706 CA SER A 70 1.602 -3.556 -3.341 1.00 99.99 C ATOM 707 C SER A 70 1.979 -5.009 -3.592 1.00 99.99 C ATOM 708 O SER A 70 2.659 -5.635 -2.776 1.00 99.99 O ATOM 709 CB SER A 70 2.384 -2.660 -4.306 1.00 99.99 C ATOM 710 OG SER A 70 1.835 -1.350 -4.290 1.00 99.99 O ATOM 0 H SER A 70 2.507 -3.811 -1.456 1.00 99.99 H new ATOM 0 HA SER A 70 0.532 -3.434 -3.510 1.00 99.99 H new ATOM 0 HB2 SER A 70 3.435 -2.628 -4.018 1.00 99.99 H new ATOM 0 HB3 SER A 70 2.342 -3.071 -5.315 1.00 99.99 H new ATOM 0 HG SER A 70 1.050 -1.331 -3.703 1.00 99.99 H new ATOM 716 N LYS A 71 1.547 -5.536 -4.737 1.00 99.99 N ATOM 717 CA LYS A 71 1.860 -6.913 -5.099 1.00 99.99 C ATOM 718 C LYS A 71 3.367 -7.137 -5.010 1.00 99.99 C ATOM 719 O LYS A 71 3.837 -8.270 -4.895 1.00 99.99 O ATOM 720 CB LYS A 71 1.369 -7.205 -6.518 1.00 99.99 C ATOM 721 CG LYS A 71 -0.164 -7.189 -6.544 1.00 99.99 C ATOM 722 CD LYS A 71 -0.659 -7.685 -7.906 1.00 99.99 C ATOM 723 CE LYS A 71 -2.191 -7.705 -7.927 1.00 99.99 C ATOM 724 NZ LYS A 71 -2.719 -6.420 -7.386 1.00 99.99 N ATOM 0 H LYS A 71 0.984 -5.033 -5.423 1.00 99.99 H new ATOM 0 HA LYS A 71 1.357 -7.589 -4.407 1.00 99.99 H new ATOM 0 HB2 LYS A 71 1.763 -6.461 -7.210 1.00 99.99 H new ATOM 0 HB3 LYS A 71 1.739 -8.175 -6.849 1.00 99.99 H new ATOM 0 HG2 LYS A 71 -0.558 -7.823 -5.750 1.00 99.99 H new ATOM 0 HG3 LYS A 71 -0.531 -6.180 -6.358 1.00 99.99 H new ATOM 0 HD2 LYS A 71 -0.284 -7.036 -8.698 1.00 99.99 H new ATOM 0 HD3 LYS A 71 -0.271 -8.684 -8.102 1.00 99.99 H new ATOM 0 HE2 LYS A 71 -2.548 -7.856 -8.946 1.00 99.99 H new ATOM 0 HE3 LYS A 71 -2.561 -8.540 -7.333 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 -3.706 -6.296 -7.688 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 -2.674 -6.436 -6.347 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 -2.145 -5.630 -7.745 1.00 99.99 H new ATOM 738 N ASP A 72 4.111 -6.031 -5.041 1.00 99.99 N ATOM 739 CA ASP A 72 5.565 -6.078 -4.937 1.00 99.99 C ATOM 740 C ASP A 72 5.973 -5.894 -3.482 1.00 99.99 C ATOM 741 O ASP A 72 6.707 -6.705 -2.928 1.00 99.99 O ATOM 742 CB ASP A 72 6.192 -4.966 -5.787 1.00 99.99 C ATOM 743 CG ASP A 72 5.761 -5.099 -7.247 1.00 99.99 C ATOM 744 OD1 ASP A 72 5.612 -6.221 -7.704 1.00 99.99 O ATOM 745 OD2 ASP A 72 5.588 -4.074 -7.887 1.00 99.99 O ATOM 0 H ASP A 72 3.727 -5.091 -5.138 1.00 99.99 H new ATOM 0 HA ASP A 72 5.917 -7.044 -5.300 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.892 -3.992 -5.401 1.00 99.99 H new ATOM 0 HB3 ASP A 72 7.279 -5.016 -5.717 1.00 99.99 H new ATOM 750 N CYS A 73 5.469 -4.822 -2.872 1.00 12.50 N ATOM 751 CA CYS A 73 5.749 -4.509 -1.470 1.00 12.50 C ATOM 752 C CYS A 73 5.850 -5.799 -0.638 1.00 12.50 C ATOM 753 O CYS A 73 6.692 -5.904 0.253 1.00 12.50 O ATOM 754 CB CYS A 73 4.615 -3.615 -0.943 1.00 12.50 C ATOM 755 SG CYS A 73 5.225 -2.297 0.223 1.00 12.50 S ATOM 0 H CYS A 73 4.858 -4.148 -3.333 1.00 12.50 H new ATOM 0 HA CYS A 73 6.703 -3.989 -1.388 1.00 12.50 H new ATOM 0 HB2 CYS A 73 4.108 -3.144 -1.785 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.877 -4.234 -0.432 1.00 12.50 H new ATOM 0 HG CYS A 73 4.268 -1.961 1.036 1.00 12.50 H new ATOM 760 N LYS A 74 4.996 -6.785 -0.945 1.00 12.50 N ATOM 761 CA LYS A 74 5.016 -8.060 -0.220 1.00 12.50 C ATOM 762 C LYS A 74 6.145 -8.957 -0.724 1.00 12.50 C ATOM 763 O LYS A 74 6.882 -9.540 0.072 1.00 12.50 O ATOM 764 CB LYS A 74 3.661 -8.783 -0.348 1.00 16.66 C ATOM 765 CG LYS A 74 3.614 -9.650 -1.611 1.00 16.66 C ATOM 766 CD LYS A 74 2.208 -10.237 -1.764 1.00 50.00 C ATOM 767 CE LYS A 74 2.193 -11.253 -2.910 1.00 50.00 C ATOM 768 NZ LYS A 74 0.893 -11.981 -2.906 1.00 50.00 N ATOM 0 H LYS A 74 4.292 -6.725 -1.681 1.00 12.50 H new ATOM 0 HA LYS A 74 5.194 -7.843 0.833 1.00 12.50 H new ATOM 0 HB2 LYS A 74 3.494 -9.406 0.531 1.00 16.66 H new ATOM 0 HB3 LYS A 74 2.855 -8.049 -0.377 1.00 16.66 H new ATOM 0 HG2 LYS A 74 3.870 -9.053 -2.487 1.00 16.66 H new ATOM 0 HG3 LYS A 74 4.351 -10.451 -1.545 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.902 -10.718 -0.835 1.00 50.00 H new ATOM 0 HD3 LYS A 74 1.491 -9.440 -1.962 1.00 50.00 H new ATOM 0 HE2 LYS A 74 2.335 -10.745 -3.864 1.00 50.00 H new ATOM 0 HE3 LYS A 74 3.018 -11.957 -2.798 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 0.880 -12.672 -3.683 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 0.776 -12.477 -2.000 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 0.115 -11.303 -3.032 1.00 50.00 H new ATOM 782 N GLU A 75 6.278 -9.062 -2.044 1.00 12.50 N ATOM 783 CA GLU A 75 7.325 -9.889 -2.634 1.00 12.50 C ATOM 784 C GLU A 75 8.694 -9.283 -2.351 1.00 12.50 C ATOM 785 O GLU A 75 9.691 -9.999 -2.237 1.00 12.50 O ATOM 786 CB GLU A 75 7.104 -10.015 -4.143 1.00 50.00 C ATOM 787 CG GLU A 75 5.766 -10.721 -4.400 1.00 50.00 C ATOM 788 CD GLU A 75 5.420 -10.704 -5.889 1.00 50.00 C ATOM 789 OE1 GLU A 75 5.839 -9.783 -6.572 1.00 50.00 O ATOM 790 OE2 GLU A 75 4.732 -11.614 -6.324 1.00 50.00 O ATOM 0 H GLU A 75 5.679 -8.589 -2.720 1.00 12.50 H new ATOM 0 HA GLU A 75 7.284 -10.883 -2.188 1.00 12.50 H new ATOM 0 HB2 GLU A 75 7.103 -9.028 -4.606 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.919 -10.579 -4.596 1.00 50.00 H new ATOM 0 HG2 GLU A 75 5.819 -11.751 -4.046 1.00 50.00 H new ATOM 0 HG3 GLU A 75 4.976 -10.229 -3.833 1.00 50.00 H new ATOM 797 N ILE A 76 8.728 -7.958 -2.217 1.00 16.66 N ATOM 798 CA ILE A 76 9.970 -7.256 -1.923 1.00 16.66 C ATOM 799 C ILE A 76 10.409 -7.581 -0.498 1.00 16.66 C ATOM 800 O ILE A 76 11.603 -7.688 -0.215 1.00 16.66 O ATOM 801 CB ILE A 76 9.773 -5.741 -2.078 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.372 -5.412 -3.521 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.081 -5.016 -1.743 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.788 -3.997 -3.583 1.00 50.00 C ATOM 0 H ILE A 76 7.911 -7.354 -2.307 1.00 16.66 H new ATOM 0 HA ILE A 76 10.740 -7.580 -2.624 1.00 16.66 H new ATOM 0 HB ILE A 76 8.986 -5.414 -1.399 1.00 50.00 H new ATOM 0 HG12 ILE A 76 10.240 -5.487 -4.176 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.639 -6.135 -3.879 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.940 -3.941 -1.853 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.369 -5.241 -0.716 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.866 -5.350 -2.421 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.504 -3.765 -4.609 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.909 -3.938 -2.941 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.535 -3.280 -3.243 1.00 50.00 H new ATOM 816 N ALA A 77 9.428 -7.755 0.389 1.00 50.00 N ATOM 817 CA ALA A 77 9.710 -8.091 1.782 1.00 50.00 C ATOM 818 C ALA A 77 10.282 -9.498 1.864 1.00 50.00 C ATOM 819 O ALA A 77 11.271 -9.741 2.557 1.00 50.00 O ATOM 820 CB ALA A 77 8.426 -8.019 2.614 1.00 50.00 C ATOM 0 H ALA A 77 8.436 -7.669 0.167 1.00 50.00 H new ATOM 0 HA ALA A 77 10.433 -7.376 2.175 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.649 -8.272 3.651 1.00 50.00 H new ATOM 0 HB2 ALA A 77 8.018 -7.009 2.566 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.696 -8.725 2.218 1.00 50.00 H new ATOM 826 N ASN A 78 9.650 -10.418 1.143 1.00 50.00 N ATOM 827 CA ASN A 78 10.096 -11.802 1.126 1.00 50.00 C ATOM 828 C ASN A 78 11.478 -11.901 0.486 1.00 50.00 C ATOM 829 O ASN A 78 12.405 -12.455 1.077 1.00 50.00 O ATOM 830 CB ASN A 78 9.100 -12.666 0.342 1.00 50.00 C ATOM 831 CG ASN A 78 7.690 -12.525 0.918 1.00 50.00 C ATOM 832 OD1 ASN A 78 6.737 -13.065 0.356 1.00 50.00 O ATOM 833 ND2 ASN A 78 7.496 -11.832 2.008 1.00 50.00 N ATOM 0 H ASN A 78 8.831 -10.229 0.566 1.00 50.00 H new ATOM 0 HA ASN A 78 10.152 -12.164 2.153 1.00 50.00 H new ATOM 0 HB2 ASN A 78 9.101 -12.369 -0.707 1.00 50.00 H new ATOM 0 HB3 ASN A 78 9.410 -13.710 0.378 1.00 50.00 H new ATOM 0 HD21 ASN A 78 6.556 -11.739 2.393 1.00 50.00 H new ATOM 0 HD22 ASN A 78 8.285 -11.384 2.475 1.00 50.00 H new ATOM 926 N ALA P 1 -0.270 -3.800 9.596 1.00 0.00 N ATOM 927 CA ALA P 1 0.185 -2.675 8.731 1.00 0.00 C ATOM 928 C ALA P 1 -0.622 -1.420 9.056 1.00 0.00 C ATOM 929 O ALA P 1 -1.851 -1.466 9.124 1.00 0.00 O ATOM 930 CB ALA P 1 -0.022 -3.057 7.260 1.00 0.00 C ATOM 0 H1 ALA P 1 0.438 -4.561 9.576 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.387 -3.462 10.572 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.179 -4.163 9.244 1.00 0.00 H new ATOM 0 HA ALA P 1 1.241 -2.476 8.912 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.309 -2.238 6.621 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.557 -3.952 7.032 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -1.079 -3.253 7.080 1.00 0.00 H new ATOM 938 N ARG P 2 0.072 -0.297 9.239 1.00 0.00 N ATOM 939 CA ARG P 2 -0.606 0.968 9.530 1.00 0.00 C ATOM 940 C ARG P 2 -1.524 1.303 8.357 1.00 0.00 C ATOM 941 O ARG P 2 -1.046 1.545 7.249 1.00 0.00 O ATOM 942 CB ARG P 2 0.417 2.102 9.731 1.00 0.00 C ATOM 943 CG ARG P 2 1.798 1.531 10.098 1.00 0.00 C ATOM 944 CD ARG P 2 2.645 1.378 8.830 1.00 0.00 C ATOM 945 NE ARG P 2 4.008 0.966 9.163 1.00 0.00 N ATOM 946 CZ ARG P 2 5.059 1.751 8.923 1.00 0.00 C ATOM 947 NH1 ARG P 2 4.895 2.953 8.435 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.263 1.322 9.187 1.00 0.00 N ATOM 0 H ARG P 2 1.089 -0.235 9.192 1.00 0.00 H new ATOM 0 HA ARG P 2 -1.184 0.867 10.449 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.494 2.695 8.820 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.074 2.772 10.519 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.300 2.192 10.805 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.684 0.565 10.590 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.189 0.641 8.169 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.668 2.323 8.286 1.00 0.00 H new ATOM 0 HE ARG P 2 4.159 0.052 9.591 1.00 0.00 H new ATOM 0 HH11 ARG P 2 3.956 3.298 8.234 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.706 3.545 8.255 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.398 0.389 9.576 1.00 0.00 H new ATOM 0 HH22 ARG P 2 7.069 1.920 9.005 1.00 0.00 H new ATOM 962 N THR P 3 -2.841 1.271 8.575 1.00 0.00 N ATOM 963 CA THR P 3 -3.771 1.529 7.475 1.00 0.00 C ATOM 964 C THR P 3 -4.815 2.595 7.788 1.00 0.00 C ATOM 965 O THR P 3 -5.073 2.938 8.942 1.00 0.00 O ATOM 966 CB THR P 3 -4.507 0.236 7.104 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.456 -0.071 8.117 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.518 -0.923 6.971 1.00 0.00 C ATOM 0 H THR P 3 -3.277 1.075 9.476 1.00 0.00 H new ATOM 0 HA THR P 3 -3.161 1.898 6.651 1.00 0.00 H new ATOM 0 HB THR P 3 -5.012 0.380 6.149 1.00 0.00 H new ATOM 0 HG1 THR P 3 -5.249 -0.947 8.505 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.057 -1.833 6.707 1.00 0.00 H new ATOM 0 HG22 THR P 3 -2.791 -0.693 6.192 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.000 -1.070 7.919 1.00 0.00 H new