USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 Single : A 5 TYR OH : rot 120:sc= 0.382 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0328 USER MOD Single : A 10 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0326) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 4:sc= 0.458 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0447 K(o=-0.045,f=-0.56) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= -1.03 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -11.975 2.693 7.135 1.00 0.00 N ATOM 14 CA VAL A 2 -11.434 1.343 7.031 1.00 0.00 C ATOM 15 C VAL A 2 -10.237 1.308 6.086 1.00 0.00 C ATOM 16 O VAL A 2 -10.087 2.174 5.225 1.00 0.00 O ATOM 17 CB VAL A 2 -12.496 0.332 6.537 1.00 0.00 C ATOM 18 CG1 VAL A 2 -12.893 -0.617 7.658 1.00 0.00 C ATOM 19 CG2 VAL A 2 -13.722 1.046 5.980 1.00 0.00 C ATOM 0 HA VAL A 2 -11.119 1.055 8.034 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.053 -0.251 5.729 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.641 -1.320 7.292 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -12.015 -1.165 7.999 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.308 -0.046 8.488 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.450 0.309 5.641 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -14.168 1.665 6.759 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.426 1.676 5.141 1.00 0.00 H new ATOM 29 N CYS A 3 -9.387 0.300 6.254 1.00 0.00 N ATOM 30 CA CYS A 3 -8.202 0.151 5.416 1.00 0.00 C ATOM 31 C CYS A 3 -8.589 0.006 3.949 1.00 0.00 C ATOM 32 O CYS A 3 -9.276 -0.942 3.568 1.00 0.00 O ATOM 33 CB CYS A 3 -7.384 -1.062 5.863 1.00 0.00 C ATOM 34 SG CYS A 3 -5.871 -1.341 4.886 1.00 0.00 S ATOM 0 H CYS A 3 -9.496 -0.426 6.962 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.595 1.049 5.526 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.109 -0.935 6.910 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.011 -1.952 5.803 1.00 0.00 H new ATOM 39 N VAL A 4 -8.141 0.951 3.130 1.00 0.00 N ATOM 40 CA VAL A 4 -8.438 0.928 1.703 1.00 0.00 C ATOM 41 C VAL A 4 -7.195 0.582 0.890 1.00 0.00 C ATOM 42 O VAL A 4 -6.182 1.280 0.958 1.00 0.00 O ATOM 43 CB VAL A 4 -8.993 2.281 1.220 1.00 0.00 C ATOM 44 CG1 VAL A 4 -9.513 2.167 -0.205 1.00 0.00 C ATOM 45 CG2 VAL A 4 -10.087 2.774 2.156 1.00 0.00 C ATOM 0 H VAL A 4 -7.571 1.742 3.430 1.00 0.00 H new ATOM 0 HA VAL A 4 -9.196 0.160 1.551 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.182 3.010 1.229 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.901 3.133 -0.529 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.701 1.862 -0.865 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -10.310 1.424 -0.243 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.467 3.731 1.799 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -10.899 2.047 2.181 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.679 2.897 3.159 1.00 0.00 H new ATOM 55 N TYR A 5 -7.278 -0.500 0.125 1.00 0.00 N ATOM 56 CA TYR A 5 -6.159 -0.942 -0.699 1.00 0.00 C ATOM 57 C TYR A 5 -5.811 0.096 -1.760 1.00 0.00 C ATOM 58 O TYR A 5 -4.639 0.323 -2.056 1.00 0.00 O ATOM 59 CB TYR A 5 -6.488 -2.273 -1.366 1.00 0.00 C ATOM 60 CG TYR A 5 -5.276 -3.000 -1.902 1.00 0.00 C ATOM 61 CD1 TYR A 5 -4.742 -2.678 -3.143 1.00 0.00 C ATOM 62 CD2 TYR A 5 -4.667 -4.010 -1.168 1.00 0.00 C ATOM 63 CE1 TYR A 5 -3.635 -3.341 -3.637 1.00 0.00 C ATOM 64 CE2 TYR A 5 -3.559 -4.677 -1.655 1.00 0.00 C ATOM 65 CZ TYR A 5 -3.047 -4.339 -2.890 1.00 0.00 C ATOM 66 OH TYR A 5 -1.944 -5.001 -3.378 1.00 0.00 O ATOM 0 H TYR A 5 -8.109 -1.088 0.058 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.294 -1.069 -0.048 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.996 -2.914 -0.646 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.186 -2.097 -2.184 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.200 -1.897 -3.732 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.066 -4.278 -0.201 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.232 -3.078 -4.604 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.096 -5.459 -1.071 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.191 -4.879 -2.763 1.00 0.00 H new ATOM 76 N ARG A 6 -6.834 0.718 -2.335 1.00 0.00 N ATOM 77 CA ARG A 6 -6.635 1.724 -3.369 1.00 0.00 C ATOM 78 C ARG A 6 -5.980 2.982 -2.807 1.00 0.00 C ATOM 79 O ARG A 6 -5.135 3.598 -3.460 1.00 0.00 O ATOM 80 CB ARG A 6 -7.968 2.080 -4.020 1.00 0.00 C ATOM 81 CG ARG A 6 -7.855 2.407 -5.500 1.00 0.00 C ATOM 82 CD ARG A 6 -8.115 1.183 -6.365 1.00 0.00 C ATOM 83 NE ARG A 6 -9.200 1.407 -7.317 1.00 0.00 N ATOM 84 CZ ARG A 6 -9.387 0.677 -8.414 1.00 0.00 C ATOM 85 NH1 ARG A 6 -8.565 -0.325 -8.701 1.00 0.00 N ATOM 86 NH2 ARG A 6 -10.399 0.949 -9.226 1.00 0.00 N ATOM 0 H ARG A 6 -7.811 0.542 -2.101 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.966 1.301 -4.119 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.659 1.247 -3.892 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.400 2.935 -3.500 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.567 3.192 -5.755 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.860 2.798 -5.712 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.206 0.922 -6.906 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.361 0.334 -5.727 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.853 2.168 -7.130 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.785 -0.539 -8.079 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.713 -0.881 -9.543 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.034 1.717 -9.010 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.543 0.390 -10.067 1.00 0.00 H new ATOM 100 N THR A 7 -6.365 3.358 -1.591 1.00 0.00 N ATOM 101 CA THR A 7 -5.808 4.539 -0.950 1.00 0.00 C ATOM 102 C THR A 7 -4.387 4.261 -0.496 1.00 0.00 C ATOM 103 O THR A 7 -3.487 5.080 -0.687 1.00 0.00 O ATOM 104 CB THR A 7 -6.667 4.959 0.242 1.00 0.00 C ATOM 105 OG1 THR A 7 -8.024 5.101 -0.141 1.00 0.00 O ATOM 106 CG2 THR A 7 -6.228 6.266 0.866 1.00 0.00 C ATOM 0 H THR A 7 -7.059 2.861 -1.033 1.00 0.00 H new ATOM 0 HA THR A 7 -5.798 5.355 -1.673 1.00 0.00 H new ATOM 0 HB THR A 7 -6.545 4.164 0.978 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.557 5.369 0.637 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.880 6.505 1.706 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.201 6.174 1.219 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.287 7.062 0.123 1.00 0.00 H new ATOM 114 N CYS A 8 -4.192 3.089 0.092 1.00 0.00 N ATOM 115 CA CYS A 8 -2.875 2.689 0.563 1.00 0.00 C ATOM 116 C CYS A 8 -1.957 2.407 -0.618 1.00 0.00 C ATOM 117 O CYS A 8 -0.765 2.704 -0.575 1.00 0.00 O ATOM 118 CB CYS A 8 -2.973 1.454 1.460 1.00 0.00 C ATOM 119 SG CYS A 8 -1.495 1.169 2.489 1.00 0.00 S ATOM 0 H CYS A 8 -4.927 2.401 0.254 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.457 3.508 1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.842 1.557 2.110 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.144 0.577 0.836 1.00 0.00 H new ATOM 124 N ASP A 9 -2.526 1.838 -1.677 1.00 0.00 N ATOM 125 CA ASP A 9 -1.763 1.522 -2.876 1.00 0.00 C ATOM 126 C ASP A 9 -1.271 2.797 -3.549 1.00 0.00 C ATOM 127 O ASP A 9 -0.096 2.911 -3.898 1.00 0.00 O ATOM 128 CB ASP A 9 -2.614 0.709 -3.853 1.00 0.00 C ATOM 129 CG ASP A 9 -1.849 0.321 -5.104 1.00 0.00 C ATOM 130 OD1 ASP A 9 -1.813 1.132 -6.053 1.00 0.00 O ATOM 131 OD2 ASP A 9 -1.287 -0.794 -5.134 1.00 0.00 O ATOM 0 H ASP A 9 -3.513 1.587 -1.727 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.899 0.926 -2.583 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.972 -0.192 -3.355 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.493 1.289 -4.134 1.00 0.00 H new ATOM 136 N LYS A 10 -2.175 3.757 -3.728 1.00 0.00 N ATOM 137 CA LYS A 10 -1.823 5.023 -4.358 1.00 0.00 C ATOM 138 C LYS A 10 -0.809 5.787 -3.512 1.00 0.00 C ATOM 139 O LYS A 10 0.190 6.293 -4.027 1.00 0.00 O ATOM 140 CB LYS A 10 -3.072 5.871 -4.582 1.00 0.00 C ATOM 141 CG LYS A 10 -3.359 6.154 -6.048 1.00 0.00 C ATOM 142 CD LYS A 10 -4.851 6.120 -6.341 1.00 0.00 C ATOM 143 CE LYS A 10 -5.128 5.649 -7.759 1.00 0.00 C ATOM 144 NZ LYS A 10 -4.495 6.536 -8.774 1.00 0.00 N ATOM 0 H LYS A 10 -3.152 3.681 -3.446 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.368 4.807 -5.325 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.930 5.362 -4.144 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.959 6.817 -4.053 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.957 7.131 -6.317 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.848 5.417 -6.668 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.347 5.457 -5.632 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.274 7.114 -6.197 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.755 4.632 -7.883 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.205 5.616 -7.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.804 6.251 -9.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.778 7.521 -8.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.460 6.456 -8.708 1.00 0.00 H new ATOM 158 N ASP A 11 -1.062 5.858 -2.210 1.00 0.00 N ATOM 159 CA ASP A 11 -0.162 6.546 -1.301 1.00 0.00 C ATOM 160 C ASP A 11 1.210 5.891 -1.329 1.00 0.00 C ATOM 161 O ASP A 11 2.240 6.561 -1.262 1.00 0.00 O ATOM 162 CB ASP A 11 -0.730 6.504 0.113 1.00 0.00 C ATOM 163 CG ASP A 11 -0.640 7.843 0.818 1.00 0.00 C ATOM 164 OD1 ASP A 11 0.375 8.545 0.631 1.00 0.00 O ATOM 165 OD2 ASP A 11 -1.586 8.189 1.557 1.00 0.00 O ATOM 0 H ASP A 11 -1.882 5.447 -1.764 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.062 7.584 -1.617 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.773 6.188 0.072 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.193 5.755 0.694 1.00 0.00 H new ATOM 170 N CYS A 12 1.203 4.568 -1.429 1.00 0.00 N ATOM 171 CA CYS A 12 2.433 3.790 -1.469 1.00 0.00 C ATOM 172 C CYS A 12 3.194 4.023 -2.771 1.00 0.00 C ATOM 173 O CYS A 12 4.370 4.386 -2.753 1.00 0.00 O ATOM 174 CB CYS A 12 2.112 2.304 -1.316 1.00 0.00 C ATOM 175 SG CYS A 12 3.521 1.285 -0.781 1.00 0.00 S ATOM 0 H CYS A 12 0.352 4.008 -1.484 1.00 0.00 H new ATOM 0 HA CYS A 12 3.066 4.115 -0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.303 2.191 -0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.745 1.924 -2.269 1.00 0.00 H new ATOM 180 N LYS A 13 2.521 3.812 -3.900 1.00 0.00 N ATOM 181 CA LYS A 13 3.151 4.000 -5.202 1.00 0.00 C ATOM 182 C LYS A 13 3.653 5.430 -5.358 1.00 0.00 C ATOM 183 O LYS A 13 4.636 5.680 -6.055 1.00 0.00 O ATOM 184 CB LYS A 13 2.173 3.656 -6.329 1.00 0.00 C ATOM 185 CG LYS A 13 0.883 4.456 -6.283 1.00 0.00 C ATOM 186 CD LYS A 13 1.063 5.843 -6.882 1.00 0.00 C ATOM 187 CE LYS A 13 0.093 6.088 -8.027 1.00 0.00 C ATOM 188 NZ LYS A 13 0.360 7.381 -8.714 1.00 0.00 N ATOM 0 H LYS A 13 1.547 3.513 -3.939 1.00 0.00 H new ATOM 0 HA LYS A 13 4.005 3.326 -5.265 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.662 3.827 -7.288 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.933 2.594 -6.279 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.104 3.922 -6.827 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.546 4.546 -5.250 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.912 6.596 -6.109 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.086 5.955 -7.241 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.167 5.273 -8.746 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.928 6.084 -7.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.323 7.510 -9.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.264 8.162 -8.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.325 7.376 -9.101 1.00 0.00 H new ATOM 202 N ARG A 14 2.976 6.366 -4.700 1.00 0.00 N ATOM 203 CA ARG A 14 3.362 7.770 -4.764 1.00 0.00 C ATOM 204 C ARG A 14 4.379 8.116 -3.677 1.00 0.00 C ATOM 205 O ARG A 14 4.980 9.190 -3.700 1.00 0.00 O ATOM 206 CB ARG A 14 2.130 8.667 -4.630 1.00 0.00 C ATOM 207 CG ARG A 14 2.161 9.882 -5.543 1.00 0.00 C ATOM 208 CD ARG A 14 0.766 10.438 -5.778 1.00 0.00 C ATOM 209 NE ARG A 14 0.792 11.665 -6.571 1.00 0.00 N ATOM 210 CZ ARG A 14 -0.247 12.488 -6.694 1.00 0.00 C ATOM 211 NH1 ARG A 14 -1.392 12.219 -6.080 1.00 0.00 N ATOM 212 NH2 ARG A 14 -0.139 13.584 -7.432 1.00 0.00 N ATOM 0 H ARG A 14 2.160 6.178 -4.118 1.00 0.00 H new ATOM 0 HA ARG A 14 3.828 7.943 -5.734 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.238 8.080 -4.850 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.045 9.002 -3.596 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.792 10.654 -5.102 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.611 9.610 -6.498 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.159 9.690 -6.288 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.289 10.637 -4.818 1.00 0.00 H new ATOM 0 HE ARG A 14 1.656 11.905 -7.058 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.480 11.378 -5.510 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.185 12.853 -6.178 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.740 13.796 -7.905 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.934 14.215 -7.527 1.00 0.00 H new ATOM 226 N ARG A 15 4.573 7.203 -2.728 1.00 0.00 N ATOM 227 CA ARG A 15 5.520 7.420 -1.642 1.00 0.00 C ATOM 228 C ARG A 15 6.858 6.751 -1.943 1.00 0.00 C ATOM 229 O ARG A 15 7.625 6.439 -1.033 1.00 0.00 O ATOM 230 CB ARG A 15 4.952 6.885 -0.327 1.00 0.00 C ATOM 231 CG ARG A 15 4.159 7.918 0.458 1.00 0.00 C ATOM 232 CD ARG A 15 5.044 9.066 0.918 1.00 0.00 C ATOM 233 NE ARG A 15 4.602 9.618 2.197 1.00 0.00 N ATOM 234 CZ ARG A 15 4.861 9.057 3.376 1.00 0.00 C ATOM 235 NH1 ARG A 15 5.558 7.930 3.444 1.00 0.00 N ATOM 236 NH2 ARG A 15 4.421 9.625 4.491 1.00 0.00 N ATOM 0 H ARG A 15 4.086 6.307 -2.691 1.00 0.00 H new ATOM 0 HA ARG A 15 5.685 8.493 -1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.310 6.030 -0.539 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.772 6.521 0.292 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.351 8.306 -0.162 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.697 7.443 1.324 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.073 8.717 1.010 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.040 9.852 0.163 1.00 0.00 H new ATOM 0 HE ARG A 15 4.063 10.484 2.186 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.899 7.489 2.590 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.753 7.505 4.350 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.884 10.491 4.445 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.619 9.196 5.395 1.00 0.00 H new ATOM 250 N GLY A 16 7.132 6.537 -3.227 1.00 0.00 N ATOM 251 CA GLY A 16 8.376 5.911 -3.626 1.00 0.00 C ATOM 252 C GLY A 16 8.440 4.444 -3.249 1.00 0.00 C ATOM 253 O GLY A 16 9.461 3.970 -2.750 1.00 0.00 O ATOM 0 H GLY A 16 6.512 6.787 -3.998 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.498 6.010 -4.705 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.209 6.438 -3.161 1.00 0.00 H new ATOM 257 N TYR A 17 7.350 3.723 -3.489 1.00 0.00 N ATOM 258 CA TYR A 17 7.292 2.299 -3.171 1.00 0.00 C ATOM 259 C TYR A 17 6.789 1.495 -4.366 1.00 0.00 C ATOM 260 O TYR A 17 6.477 2.056 -5.416 1.00 0.00 O ATOM 261 CB TYR A 17 6.386 2.059 -1.962 1.00 0.00 C ATOM 262 CG TYR A 17 6.963 2.571 -0.661 1.00 0.00 C ATOM 263 CD1 TYR A 17 6.744 3.880 -0.250 1.00 0.00 C ATOM 264 CD2 TYR A 17 7.726 1.746 0.155 1.00 0.00 C ATOM 265 CE1 TYR A 17 7.270 4.353 0.937 1.00 0.00 C ATOM 266 CE2 TYR A 17 8.255 2.211 1.345 1.00 0.00 C ATOM 267 CZ TYR A 17 8.024 3.514 1.731 1.00 0.00 C ATOM 268 OH TYR A 17 8.549 3.981 2.915 1.00 0.00 O ATOM 0 H TYR A 17 6.496 4.099 -3.902 1.00 0.00 H new ATOM 0 HA TYR A 17 8.301 1.966 -2.930 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.424 2.541 -2.138 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.194 0.990 -1.869 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.153 4.539 -0.869 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.909 0.725 -0.145 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.092 5.374 1.241 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.846 1.557 1.969 1.00 0.00 H new ATOM 0 HH TYR A 17 9.053 3.265 3.355 1.00 0.00 H new ATOM 278 N ARG A 18 6.717 0.177 -4.201 1.00 0.00 N ATOM 279 CA ARG A 18 6.255 -0.700 -5.270 1.00 0.00 C ATOM 280 C ARG A 18 4.801 -1.109 -5.057 1.00 0.00 C ATOM 281 O ARG A 18 3.947 -0.859 -5.908 1.00 0.00 O ATOM 282 CB ARG A 18 7.141 -1.944 -5.356 1.00 0.00 C ATOM 283 CG ARG A 18 6.734 -2.906 -6.460 1.00 0.00 C ATOM 284 CD ARG A 18 7.367 -2.527 -7.790 1.00 0.00 C ATOM 285 NE ARG A 18 6.541 -2.933 -8.924 1.00 0.00 N ATOM 286 CZ ARG A 18 5.466 -2.264 -9.336 1.00 0.00 C ATOM 287 NH1 ARG A 18 5.087 -1.156 -8.713 1.00 0.00 N ATOM 288 NH2 ARG A 18 4.769 -2.704 -10.375 1.00 0.00 N ATOM 0 H ARG A 18 6.972 -0.305 -3.339 1.00 0.00 H new ATOM 0 HA ARG A 18 6.321 -0.149 -6.208 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.173 -1.634 -5.518 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.112 -2.467 -4.400 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.032 -3.919 -6.190 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.649 -2.909 -6.560 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.523 -1.449 -7.823 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.349 -2.994 -7.871 1.00 0.00 H new ATOM 0 HE ARG A 18 6.803 -3.779 -9.430 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.620 -0.812 -7.914 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.263 -0.648 -9.033 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.056 -3.555 -10.858 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.945 -2.192 -10.691 1.00 0.00 H new ATOM 302 N SER A 19 4.522 -1.744 -3.921 1.00 0.00 N ATOM 303 CA SER A 19 3.165 -2.186 -3.615 1.00 0.00 C ATOM 304 C SER A 19 2.948 -2.297 -2.110 1.00 0.00 C ATOM 305 O SER A 19 3.827 -1.957 -1.319 1.00 0.00 O ATOM 306 CB SER A 19 2.886 -3.535 -4.283 1.00 0.00 C ATOM 307 OG SER A 19 2.850 -3.407 -5.694 1.00 0.00 O ATOM 0 H SER A 19 5.212 -1.962 -3.202 1.00 0.00 H new ATOM 0 HA SER A 19 2.472 -1.441 -4.006 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.657 -4.251 -3.999 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.935 -3.932 -3.926 1.00 0.00 H new ATOM 0 HG SER A 19 3.075 -2.487 -5.945 1.00 0.00 H new ATOM 313 N GLY A 20 1.769 -2.774 -1.721 1.00 0.00 N ATOM 314 CA GLY A 20 1.456 -2.920 -0.312 1.00 0.00 C ATOM 315 C GLY A 20 0.217 -3.758 -0.074 1.00 0.00 C ATOM 316 O GLY A 20 -0.550 -4.026 -0.999 1.00 0.00 O ATOM 0 H GLY A 20 1.025 -3.062 -2.357 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.303 -3.378 0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.313 -1.933 0.129 1.00 0.00 H new ATOM 320 N LYS A 21 0.024 -4.173 1.173 1.00 0.00 N ATOM 321 CA LYS A 21 -1.128 -4.988 1.541 1.00 0.00 C ATOM 322 C LYS A 21 -1.496 -4.776 3.006 1.00 0.00 C ATOM 323 O LYS A 21 -0.633 -4.499 3.838 1.00 0.00 O ATOM 324 CB LYS A 21 -0.833 -6.469 1.285 1.00 0.00 C ATOM 325 CG LYS A 21 -1.682 -7.076 0.180 1.00 0.00 C ATOM 326 CD LYS A 21 -1.472 -8.578 0.078 1.00 0.00 C ATOM 327 CE LYS A 21 -2.411 -9.335 1.003 1.00 0.00 C ATOM 328 NZ LYS A 21 -2.595 -10.749 0.572 1.00 0.00 N ATOM 0 H LYS A 21 0.652 -3.958 1.948 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.973 -4.681 0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.220 -6.582 1.026 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.997 -7.028 2.206 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.734 -6.867 0.372 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.432 -6.607 -0.772 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.634 -8.900 -0.951 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.439 -8.820 0.329 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.016 -9.314 2.018 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.379 -8.834 1.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.242 -11.231 1.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.996 -10.770 -0.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.675 -11.235 0.573 1.00 0.00 H new ATOM 342 N CYS A 22 -2.781 -4.910 3.314 1.00 0.00 N ATOM 343 CA CYS A 22 -3.260 -4.735 4.680 1.00 0.00 C ATOM 344 C CYS A 22 -3.277 -6.067 5.423 1.00 0.00 C ATOM 345 O CYS A 22 -4.225 -6.843 5.304 1.00 0.00 O ATOM 346 CB CYS A 22 -4.660 -4.117 4.678 1.00 0.00 C ATOM 347 SG CYS A 22 -4.893 -2.795 5.911 1.00 0.00 S ATOM 0 H CYS A 22 -3.509 -5.139 2.637 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.577 -4.061 5.196 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.866 -3.714 3.686 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.393 -4.903 4.861 1.00 0.00 H new ATOM 352 N ILE A 23 -2.222 -6.325 6.190 1.00 0.00 N ATOM 353 CA ILE A 23 -2.114 -7.560 6.951 1.00 0.00 C ATOM 354 C ILE A 23 -1.839 -7.274 8.424 1.00 0.00 C ATOM 355 O ILE A 23 -1.138 -6.319 8.760 1.00 0.00 O ATOM 356 CB ILE A 23 -0.997 -8.467 6.397 1.00 0.00 C ATOM 357 CG1 ILE A 23 -1.153 -8.644 4.885 1.00 0.00 C ATOM 358 CG2 ILE A 23 -1.014 -9.819 7.097 1.00 0.00 C ATOM 359 CD1 ILE A 23 0.166 -8.684 4.143 1.00 0.00 C ATOM 0 H ILE A 23 -1.429 -5.692 6.299 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.070 -8.076 6.855 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.036 -7.990 6.591 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.699 -9.567 4.690 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.757 -7.827 4.492 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.219 -10.447 6.694 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.858 -9.677 8.166 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.977 -10.302 6.932 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.020 -8.811 3.077 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.705 -7.751 4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.764 -9.518 4.509 1.00 0.00 H new ATOM 371 N ASN A 24 -2.396 -8.106 9.299 1.00 0.00 N ATOM 372 CA ASN A 24 -2.210 -7.942 10.737 1.00 0.00 C ATOM 373 C ASN A 24 -2.603 -6.539 11.185 1.00 0.00 C ATOM 374 O ASN A 24 -1.966 -5.952 12.061 1.00 0.00 O ATOM 375 CB ASN A 24 -0.761 -8.217 11.121 1.00 0.00 C ATOM 376 CG ASN A 24 -0.461 -9.699 11.229 1.00 0.00 C ATOM 377 OD1 ASN A 24 -1.254 -10.466 11.776 1.00 0.00 O ATOM 378 ND2 ASN A 24 0.688 -10.110 10.708 1.00 0.00 N ATOM 0 H ASN A 24 -2.980 -8.900 9.037 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.857 -8.660 11.240 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.100 -7.769 10.379 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.543 -7.735 12.074 1.00 0.00 H new ATOM 0 HD21 ASN A 24 0.944 -11.096 10.752 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.315 -9.440 10.264 1.00 0.00 H new ATOM 385 N ASN A 25 -3.654 -6.007 10.577 1.00 0.00 N ATOM 386 CA ASN A 25 -4.138 -4.671 10.905 1.00 0.00 C ATOM 387 C ASN A 25 -3.093 -3.614 10.560 1.00 0.00 C ATOM 388 O ASN A 25 -3.037 -2.555 11.185 1.00 0.00 O ATOM 389 CB ASN A 25 -4.500 -4.587 12.390 1.00 0.00 C ATOM 390 CG ASN A 25 -5.998 -4.543 12.618 1.00 0.00 C ATOM 391 OD1 ASN A 25 -6.693 -3.674 12.091 1.00 0.00 O ATOM 392 ND2 ASN A 25 -6.505 -5.484 13.406 1.00 0.00 N ATOM 0 H ASN A 25 -4.191 -6.481 9.851 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.031 -4.478 10.311 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.081 -5.447 12.913 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.043 -3.697 12.823 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.507 -5.506 13.595 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.892 -6.185 13.822 1.00 0.00 H new ATOM 399 N ALA A 26 -2.267 -3.908 9.560 1.00 0.00 N ATOM 400 CA ALA A 26 -1.225 -2.981 9.133 1.00 0.00 C ATOM 401 C ALA A 26 -0.984 -3.082 7.630 1.00 0.00 C ATOM 402 O ALA A 26 -0.885 -4.179 7.080 1.00 0.00 O ATOM 403 CB ALA A 26 0.063 -3.250 9.895 1.00 0.00 C ATOM 0 H ALA A 26 -2.299 -4.780 9.031 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.560 -1.968 9.354 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.833 -2.551 9.567 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.112 -3.121 10.963 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.393 -4.271 9.702 1.00 0.00 H new ATOM 409 N CYS A 27 -0.891 -1.931 6.972 1.00 0.00 N ATOM 410 CA CYS A 27 -0.661 -1.890 5.534 1.00 0.00 C ATOM 411 C CYS A 27 0.823 -2.039 5.216 1.00 0.00 C ATOM 412 O CYS A 27 1.548 -1.050 5.107 1.00 0.00 O ATOM 413 CB CYS A 27 -1.196 -0.581 4.952 1.00 0.00 C ATOM 414 SG CYS A 27 -1.755 -0.707 3.221 1.00 0.00 S ATOM 0 H CYS A 27 -0.972 -1.015 7.413 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.193 -2.725 5.079 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.028 -0.236 5.567 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.416 0.178 5.016 1.00 0.00 H new ATOM 419 N LYS A 28 1.268 -3.283 5.068 1.00 0.00 N ATOM 420 CA LYS A 28 2.667 -3.565 4.762 1.00 0.00 C ATOM 421 C LYS A 28 2.979 -3.227 3.309 1.00 0.00 C ATOM 422 O LYS A 28 2.373 -3.776 2.390 1.00 0.00 O ATOM 423 CB LYS A 28 2.986 -5.036 5.035 1.00 0.00 C ATOM 424 CG LYS A 28 4.426 -5.277 5.456 1.00 0.00 C ATOM 425 CD LYS A 28 4.613 -5.062 6.949 1.00 0.00 C ATOM 426 CE LYS A 28 5.659 -6.004 7.522 1.00 0.00 C ATOM 427 NZ LYS A 28 6.977 -5.333 7.695 1.00 0.00 N ATOM 0 H LYS A 28 0.680 -4.112 5.155 1.00 0.00 H new ATOM 0 HA LYS A 28 3.288 -2.942 5.406 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.321 -5.405 5.816 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.776 -5.618 4.137 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.717 -6.294 5.195 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.085 -4.605 4.905 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.911 -4.030 7.134 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.663 -5.216 7.461 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.316 -6.384 8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.773 -6.864 6.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.662 -6.010 8.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.317 -4.992 6.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.874 -4.528 8.345 1.00 0.00 H new ATOM 441 N CYS A 29 3.924 -2.314 3.105 1.00 0.00 N ATOM 442 CA CYS A 29 4.303 -1.901 1.760 1.00 0.00 C ATOM 443 C CYS A 29 5.694 -2.406 1.389 1.00 0.00 C ATOM 444 O CYS A 29 6.621 -2.352 2.197 1.00 0.00 O ATOM 445 CB CYS A 29 4.249 -0.383 1.646 1.00 0.00 C ATOM 446 SG CYS A 29 2.771 0.239 0.787 1.00 0.00 S ATOM 0 H CYS A 29 4.439 -1.848 3.852 1.00 0.00 H new ATOM 0 HA CYS A 29 3.592 -2.342 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.284 0.048 2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.137 -0.036 1.118 1.00 0.00 H new ATOM 451 N TYR A 30 5.831 -2.897 0.160 1.00 0.00 N ATOM 452 CA TYR A 30 7.103 -3.411 -0.322 1.00 0.00 C ATOM 453 C TYR A 30 7.702 -2.469 -1.367 1.00 0.00 C ATOM 454 O TYR A 30 6.994 -1.984 -2.252 1.00 0.00 O ATOM 455 CB TYR A 30 6.922 -4.807 -0.927 1.00 0.00 C ATOM 456 CG TYR A 30 5.505 -5.339 -0.860 1.00 0.00 C ATOM 457 CD1 TYR A 30 4.962 -5.779 0.340 1.00 0.00 C ATOM 458 CD2 TYR A 30 4.714 -5.400 -2.001 1.00 0.00 C ATOM 459 CE1 TYR A 30 3.670 -6.266 0.401 1.00 0.00 C ATOM 460 CE2 TYR A 30 3.422 -5.884 -1.947 1.00 0.00 C ATOM 461 CZ TYR A 30 2.904 -6.316 -0.745 1.00 0.00 C ATOM 462 OH TYR A 30 1.618 -6.800 -0.689 1.00 0.00 O ATOM 0 H TYR A 30 5.072 -2.948 -0.520 1.00 0.00 H new ATOM 0 HA TYR A 30 7.785 -3.477 0.526 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.239 -4.782 -1.970 1.00 0.00 H new ATOM 0 HB3 TYR A 30 7.583 -5.502 -0.410 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.559 -5.740 1.239 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.116 -5.063 -2.945 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.262 -6.606 1.342 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.820 -5.924 -2.843 1.00 0.00 H new ATOM 0 HH TYR A 30 1.216 -6.766 -1.582 1.00 0.00 H new ATOM 472 N PRO A 31 9.018 -2.199 -1.282 1.00 0.00 N ATOM 473 CA PRO A 31 9.706 -1.317 -2.224 1.00 0.00 C ATOM 474 C PRO A 31 10.098 -2.036 -3.510 1.00 0.00 C ATOM 475 O PRO A 31 10.264 -3.256 -3.523 1.00 0.00 O ATOM 476 CB PRO A 31 10.949 -0.900 -1.445 1.00 0.00 C ATOM 477 CG PRO A 31 11.261 -2.076 -0.584 1.00 0.00 C ATOM 478 CD PRO A 31 9.941 -2.734 -0.260 1.00 0.00 C ATOM 0 HA PRO A 31 9.081 -0.485 -2.548 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.777 -0.667 -2.114 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.762 -0.008 -0.847 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.924 -2.770 -1.101 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.773 -1.765 0.327 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.012 -3.820 -0.315 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.608 -2.487 0.748 1.00 0.00 H new ATOM 486 N TYR A 32 10.245 -1.276 -4.589 1.00 0.00 N ATOM 487 CA TYR A 32 10.617 -1.840 -5.875 1.00 0.00 C ATOM 488 C TYR A 32 12.104 -2.178 -5.913 1.00 0.00 C ATOM 489 O TYR A 32 12.905 -1.379 -5.384 1.00 0.00 O ATOM 490 CB TYR A 32 10.275 -0.856 -6.991 1.00 0.00 C ATOM 491 CG TYR A 32 10.976 0.478 -6.861 1.00 0.00 C ATOM 492 CD1 TYR A 32 12.233 0.680 -7.416 1.00 0.00 C ATOM 493 CD2 TYR A 32 10.379 1.534 -6.184 1.00 0.00 C ATOM 494 CE1 TYR A 32 12.876 1.898 -7.300 1.00 0.00 C ATOM 495 CE2 TYR A 32 11.016 2.754 -6.063 1.00 0.00 C ATOM 496 CZ TYR A 32 12.264 2.931 -6.623 1.00 0.00 C ATOM 497 OH TYR A 32 12.902 4.145 -6.505 1.00 0.00 O ATOM 498 OXT TYR A 32 12.454 -3.240 -6.470 1.00 0.00 O ATOM 0 H TYR A 32 10.111 -0.265 -4.596 1.00 0.00 H new ATOM 0 HA TYR A 32 10.055 -2.762 -6.022 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.537 -1.302 -7.950 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.198 -0.691 -7.000 1.00 0.00 H new ATOM 0 HD1 TYR A 32 12.716 -0.127 -7.947 1.00 0.00 H new ATOM 0 HD2 TYR A 32 9.401 1.399 -5.745 1.00 0.00 H new ATOM 0 HE1 TYR A 32 13.853 2.040 -7.738 1.00 0.00 H new ATOM 0 HE2 TYR A 32 10.539 3.565 -5.533 1.00 0.00 H new ATOM 0 HH TYR A 32 12.335 4.765 -6.000 1.00 0.00 H new