USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 182 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 26 HIS : no HE2:sc= -3.77 K(o=-3.4,f=-11!) USER MOD Set 1.2: A 28 TYR OH : rot 11:sc= 0.417 USER MOD Set 2.1: A 6 CYS SG : rot 122:sc= -21! USER MOD Set 2.2: A 20 CYS SG : rot 2:sc= 0.148 USER MOD Set 2.3: A 25 CYS SG : rot -88:sc= -20.6! USER MOD Single : A 5 ASN : amide:sc= -0.151 K(o=-0.15,f=-0.73) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.26 K(o=-2.3,f=-4.5!) USER MOD Single : A 13 LYS NZ :NH3+ -123:sc= 0.585 (180deg=-0.477) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.296 F(o=-1.2,f=-0.3) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.153 K(o=-0.15,f=-1) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.01 X(o=-1,f=-1.5) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N ASN A 5 7.470 6.389 -4.838 1.00 25.35 N ATOM 53 CA ASN A 5 8.520 6.434 -3.826 1.00 21.40 C ATOM 54 C ASN A 5 8.122 7.344 -2.669 1.00 14.44 C ATOM 55 O ASN A 5 7.944 8.550 -2.846 1.00 22.05 O ATOM 56 CB ASN A 5 9.832 6.920 -4.444 1.00 44.31 C ATOM 57 CG ASN A 5 10.019 6.428 -5.866 1.00 50.34 C ATOM 58 OD1 ASN A 5 9.599 5.324 -6.213 1.00 41.23 O ATOM 59 ND2 ASN A 5 10.652 7.248 -6.698 1.00 11.14 N ATOM 0 HA ASN A 5 8.660 5.425 -3.439 1.00 21.40 H new ATOM 0 HB2 ASN A 5 9.853 8.010 -4.434 1.00 44.31 H new ATOM 0 HB3 ASN A 5 10.667 6.579 -3.832 1.00 44.31 H new ATOM 0 HD21 ASN A 5 10.807 6.971 -7.667 1.00 11.14 H new ATOM 0 HD22 ASN A 5 10.983 8.154 -6.367 1.00 11.14 H new ATOM 66 N CYS A 6 7.983 6.760 -1.484 1.00 21.45 N ATOM 67 CA CYS A 6 7.606 7.517 -0.296 1.00 71.31 C ATOM 68 C CYS A 6 8.501 8.741 -0.125 1.00 33.14 C ATOM 69 O CYS A 6 8.072 9.767 0.404 1.00 30.43 O ATOM 70 CB CYS A 6 7.692 6.630 0.948 1.00 13.40 C ATOM 71 SG CYS A 6 6.074 6.110 1.604 1.00 55.54 S ATOM 0 H CYS A 6 8.126 5.763 -1.320 1.00 21.45 H new ATOM 0 HA CYS A 6 6.578 7.855 -0.422 1.00 71.31 H new ATOM 0 HB2 CYS A 6 8.277 5.742 0.708 1.00 13.40 H new ATOM 0 HB3 CYS A 6 8.232 7.167 1.727 1.00 13.40 H new ATOM 0 HG CYS A 6 6.010 4.812 1.622 1.00 55.54 H new ATOM 76 N ARG A 7 9.745 8.625 -0.576 1.00 3.02 N ATOM 77 CA ARG A 7 10.701 9.721 -0.472 1.00 11.23 C ATOM 78 C ARG A 7 10.158 10.981 -1.140 1.00 12.14 C ATOM 79 O ARG A 7 9.823 11.958 -0.469 1.00 21.22 O ATOM 80 CB ARG A 7 12.034 9.327 -1.111 1.00 33.45 C ATOM 81 CG ARG A 7 13.201 9.334 -0.137 1.00 62.54 C ATOM 82 CD ARG A 7 14.523 9.560 -0.855 1.00 11.14 C ATOM 83 NE ARG A 7 15.377 8.376 -0.815 1.00 2.22 N ATOM 84 CZ ARG A 7 16.387 8.170 -1.653 1.00 3.45 C ATOM 85 NH1 ARG A 7 16.668 9.065 -2.590 1.00 62.20 N ATOM 86 NH2 ARG A 7 17.119 7.068 -1.553 1.00 42.01 N ATOM 0 H ARG A 7 10.115 7.783 -1.017 1.00 3.02 H new ATOM 0 HA ARG A 7 10.861 9.930 0.586 1.00 11.23 H new ATOM 0 HB2 ARG A 7 11.939 8.331 -1.545 1.00 33.45 H new ATOM 0 HB3 ARG A 7 12.251 10.012 -1.930 1.00 33.45 H new ATOM 0 HG2 ARG A 7 13.051 10.116 0.607 1.00 62.54 H new ATOM 0 HG3 ARG A 7 13.234 8.386 0.400 1.00 62.54 H new ATOM 0 HD2 ARG A 7 14.330 9.833 -1.893 1.00 11.14 H new ATOM 0 HD3 ARG A 7 15.046 10.400 -0.397 1.00 11.14 H new ATOM 0 HE ARG A 7 15.188 7.669 -0.105 1.00 2.22 H new ATOM 0 HH11 ARG A 7 16.108 9.914 -2.669 1.00 62.20 H new ATOM 0 HH12 ARG A 7 17.444 8.905 -3.232 1.00 62.20 H new ATOM 0 HH21 ARG A 7 16.906 6.378 -0.832 1.00 42.01 H new ATOM 0 HH22 ARG A 7 17.894 6.911 -2.197 1.00 42.01 H new ATOM 100 N LYS A 8 10.073 10.952 -2.465 1.00 45.33 N ATOM 101 CA LYS A 8 9.571 12.090 -3.225 1.00 53.44 C ATOM 102 C LYS A 8 8.093 12.330 -2.934 1.00 32.45 C ATOM 103 O LYS A 8 7.625 13.468 -2.941 1.00 1.51 O ATOM 104 CB LYS A 8 9.774 11.859 -4.724 1.00 65.04 C ATOM 105 CG LYS A 8 10.070 13.130 -5.501 1.00 41.15 C ATOM 106 CD LYS A 8 11.146 12.905 -6.551 1.00 33.21 C ATOM 107 CE LYS A 8 12.084 14.098 -6.653 1.00 33.34 C ATOM 108 NZ LYS A 8 12.128 14.652 -8.034 1.00 43.10 N ATOM 0 H LYS A 8 10.346 10.152 -3.036 1.00 45.33 H new ATOM 0 HA LYS A 8 10.132 12.973 -2.920 1.00 53.44 H new ATOM 0 HB2 LYS A 8 10.595 11.156 -4.867 1.00 65.04 H new ATOM 0 HB3 LYS A 8 8.879 11.392 -5.135 1.00 65.04 H new ATOM 0 HG2 LYS A 8 9.158 13.483 -5.983 1.00 41.15 H new ATOM 0 HG3 LYS A 8 10.390 13.912 -4.813 1.00 41.15 H new ATOM 0 HD2 LYS A 8 11.718 12.011 -6.301 1.00 33.21 H new ATOM 0 HD3 LYS A 8 10.679 12.724 -7.519 1.00 33.21 H new ATOM 0 HE2 LYS A 8 11.760 14.875 -5.960 1.00 33.34 H new ATOM 0 HE3 LYS A 8 13.087 13.798 -6.350 1.00 33.34 H new ATOM 0 HZ1 LYS A 8 12.778 15.463 -8.062 1.00 43.10 H new ATOM 0 HZ2 LYS A 8 12.461 13.919 -8.692 1.00 43.10 H new ATOM 0 HZ3 LYS A 8 11.176 14.962 -8.314 1.00 43.10 H new ATOM 122 N TYR A 9 7.363 11.250 -2.676 1.00 23.13 N ATOM 123 CA TYR A 9 5.938 11.343 -2.382 1.00 61.31 C ATOM 124 C TYR A 9 5.692 12.197 -1.142 1.00 72.31 C ATOM 125 O TYR A 9 4.697 12.918 -1.058 1.00 20.44 O ATOM 126 CB TYR A 9 5.346 9.947 -2.180 1.00 32.04 C ATOM 127 CG TYR A 9 3.988 9.956 -1.515 1.00 12.11 C ATOM 128 CD1 TYR A 9 2.844 10.285 -2.231 1.00 52.22 C ATOM 129 CD2 TYR A 9 3.849 9.634 -0.170 1.00 52.52 C ATOM 130 CE1 TYR A 9 1.601 10.296 -1.628 1.00 23.44 C ATOM 131 CE2 TYR A 9 2.610 9.641 0.441 1.00 20.24 C ATOM 132 CZ TYR A 9 1.489 9.972 -0.291 1.00 45.44 C ATOM 133 OH TYR A 9 0.253 9.980 0.313 1.00 4.22 O ATOM 0 H TYR A 9 7.735 10.300 -2.665 1.00 23.13 H new ATOM 0 HA TYR A 9 5.448 11.819 -3.231 1.00 61.31 H new ATOM 0 HB2 TYR A 9 5.264 9.453 -3.148 1.00 32.04 H new ATOM 0 HB3 TYR A 9 6.033 9.354 -1.576 1.00 32.04 H new ATOM 0 HD1 TYR A 9 2.928 10.537 -3.278 1.00 52.22 H new ATOM 0 HD2 TYR A 9 4.724 9.374 0.407 1.00 52.52 H new ATOM 0 HE1 TYR A 9 0.722 10.557 -2.199 1.00 23.44 H new ATOM 0 HE2 TYR A 9 2.520 9.388 1.487 1.00 20.24 H new ATOM 0 HH TYR A 9 0.348 9.728 1.255 1.00 4.22 H new ATOM 143 N CYS A 10 6.606 12.111 -0.181 1.00 72.35 N ATOM 144 CA CYS A 10 6.491 12.874 1.055 1.00 14.40 C ATOM 145 C CYS A 10 7.249 14.195 0.952 1.00 71.44 C ATOM 146 O CYS A 10 6.829 15.208 1.510 1.00 22.53 O ATOM 147 CB CYS A 10 7.024 12.059 2.234 1.00 34.55 C ATOM 148 SG CYS A 10 6.088 12.288 3.781 1.00 51.05 S ATOM 0 H CYS A 10 7.435 11.520 -0.235 1.00 72.35 H new ATOM 0 HA CYS A 10 5.436 13.092 1.220 1.00 14.40 H new ATOM 0 HB2 CYS A 10 7.011 11.002 1.967 1.00 34.55 H new ATOM 0 HB3 CYS A 10 8.065 12.331 2.408 1.00 34.55 H new ATOM 153 N GLN A 11 8.367 14.174 0.233 1.00 72.20 N ATOM 154 CA GLN A 11 9.183 15.369 0.057 1.00 64.22 C ATOM 155 C GLN A 11 8.404 16.458 -0.673 1.00 63.11 C ATOM 156 O GLN A 11 8.715 17.643 -0.554 1.00 10.13 O ATOM 157 CB GLN A 11 10.459 15.031 -0.718 1.00 15.23 C ATOM 158 CG GLN A 11 11.480 14.257 0.100 1.00 70.03 C ATOM 159 CD GLN A 11 12.348 13.354 -0.755 1.00 35.35 C ATOM 160 OE1 GLN A 11 12.236 13.345 -1.981 1.00 1.12 O ATOM 161 NE2 GLN A 11 13.219 12.587 -0.110 1.00 30.13 N ATOM 0 H GLN A 11 8.728 13.343 -0.236 1.00 72.20 H new ATOM 0 HA GLN A 11 9.454 15.742 1.045 1.00 64.22 H new ATOM 0 HB2 GLN A 11 10.195 14.448 -1.600 1.00 15.23 H new ATOM 0 HB3 GLN A 11 10.915 15.956 -1.072 1.00 15.23 H new ATOM 0 HG2 GLN A 11 12.115 14.959 0.641 1.00 70.03 H new ATOM 0 HG3 GLN A 11 10.961 13.656 0.847 1.00 70.03 H new ATOM 0 HE21 GLN A 11 13.278 12.627 0.908 1.00 30.13 H new ATOM 0 HE22 GLN A 11 13.829 11.958 -0.632 1.00 30.13 H new ATOM 170 N ASP A 12 7.392 16.048 -1.429 1.00 15.11 N ATOM 171 CA ASP A 12 6.567 16.989 -2.178 1.00 50.11 C ATOM 172 C ASP A 12 5.498 17.608 -1.283 1.00 30.54 C ATOM 173 O ASP A 12 4.847 18.583 -1.657 1.00 40.20 O ATOM 174 CB ASP A 12 5.910 16.289 -3.369 1.00 21.04 C ATOM 175 CG ASP A 12 5.865 17.167 -4.604 1.00 23.31 C ATOM 176 OD1 ASP A 12 6.930 17.680 -5.006 1.00 25.34 O ATOM 177 OD2 ASP A 12 4.765 17.341 -5.169 1.00 10.44 O ATOM 0 H ASP A 12 7.123 15.070 -1.540 1.00 15.11 H new ATOM 0 HA ASP A 12 7.213 17.786 -2.546 1.00 50.11 H new ATOM 0 HB2 ASP A 12 6.458 15.375 -3.597 1.00 21.04 H new ATOM 0 HB3 ASP A 12 4.896 15.994 -3.099 1.00 21.04 H new ATOM 182 N LYS A 13 5.321 17.033 -0.098 1.00 21.23 N ATOM 183 CA LYS A 13 4.331 17.526 0.853 1.00 44.35 C ATOM 184 C LYS A 13 4.993 17.935 2.165 1.00 64.33 C ATOM 185 O LYS A 13 4.316 18.278 3.133 1.00 72.35 O ATOM 186 CB LYS A 13 3.269 16.457 1.116 1.00 23.51 C ATOM 187 CG LYS A 13 3.849 15.098 1.471 1.00 42.15 C ATOM 188 CD LYS A 13 2.811 13.997 1.336 1.00 22.52 C ATOM 189 CE LYS A 13 2.052 13.784 2.637 1.00 4.02 C ATOM 190 NZ LYS A 13 2.931 13.241 3.710 1.00 44.14 N ATOM 0 H LYS A 13 5.851 16.224 0.227 1.00 21.23 H new ATOM 0 HA LYS A 13 3.853 18.404 0.419 1.00 44.35 H new ATOM 0 HB2 LYS A 13 2.623 16.790 1.928 1.00 23.51 H new ATOM 0 HB3 LYS A 13 2.641 16.355 0.231 1.00 23.51 H new ATOM 0 HG2 LYS A 13 4.697 14.882 0.821 1.00 42.15 H new ATOM 0 HG3 LYS A 13 4.228 15.119 2.493 1.00 42.15 H new ATOM 0 HD2 LYS A 13 2.109 14.252 0.542 1.00 22.52 H new ATOM 0 HD3 LYS A 13 3.300 13.068 1.043 1.00 22.52 H new ATOM 0 HE2 LYS A 13 1.621 14.730 2.965 1.00 4.02 H new ATOM 0 HE3 LYS A 13 1.222 13.098 2.465 1.00 4.02 H new ATOM 0 HZ1 LYS A 13 2.535 12.346 4.063 1.00 44.14 H new ATOM 0 HZ2 LYS A 13 3.883 13.071 3.326 1.00 44.14 H new ATOM 0 HZ3 LYS A 13 2.990 13.926 4.491 1.00 44.14 H new ATOM 204 N GLY A 14 6.322 17.897 2.189 1.00 23.41 N ATOM 205 CA GLY A 14 7.053 18.267 3.387 1.00 21.51 C ATOM 206 C GLY A 14 7.657 17.068 4.091 1.00 32.33 C ATOM 207 O GLY A 14 7.010 16.442 4.930 1.00 30.25 O ATOM 0 H GLY A 14 6.905 17.617 1.400 1.00 23.41 H new ATOM 0 HA2 GLY A 14 7.846 18.967 3.123 1.00 21.51 H new ATOM 0 HA3 GLY A 14 6.383 18.787 4.072 1.00 21.51 H new ATOM 211 N ALA A 15 8.900 16.746 3.748 1.00 32.22 N ATOM 212 CA ALA A 15 9.591 15.614 4.354 1.00 53.22 C ATOM 213 C ALA A 15 11.010 15.484 3.812 1.00 22.11 C ATOM 214 O ALA A 15 11.249 15.669 2.619 1.00 54.33 O ATOM 215 CB ALA A 15 8.812 14.330 4.113 1.00 73.34 C ATOM 0 H ALA A 15 9.449 17.253 3.054 1.00 32.22 H new ATOM 0 HA ALA A 15 9.655 15.791 5.428 1.00 53.22 H new ATOM 0 HB1 ALA A 15 9.339 13.493 4.571 1.00 73.34 H new ATOM 0 HB2 ALA A 15 7.819 14.418 4.554 1.00 73.34 H new ATOM 0 HB3 ALA A 15 8.718 14.157 3.041 1.00 73.34 H new ATOM 221 N ARG A 16 11.949 15.165 4.697 1.00 62.22 N ATOM 222 CA ARG A 16 13.346 15.012 4.307 1.00 33.11 C ATOM 223 C ARG A 16 13.557 13.709 3.541 1.00 52.20 C ATOM 224 O ARG A 16 14.180 13.695 2.481 1.00 45.52 O ATOM 225 CB ARG A 16 14.248 15.042 5.542 1.00 21.30 C ATOM 226 CG ARG A 16 15.221 16.209 5.557 1.00 10.43 C ATOM 227 CD ARG A 16 15.704 16.513 6.967 1.00 42.52 C ATOM 228 NE ARG A 16 16.978 17.227 6.967 1.00 43.34 N ATOM 229 CZ ARG A 16 17.099 18.515 6.665 1.00 50.30 C ATOM 230 NH1 ARG A 16 16.028 19.227 6.342 1.00 41.05 N ATOM 231 NH2 ARG A 16 18.293 19.094 6.687 1.00 12.11 N ATOM 0 H ARG A 16 11.768 15.008 5.688 1.00 62.22 H new ATOM 0 HA ARG A 16 13.608 15.844 3.653 1.00 33.11 H new ATOM 0 HB2 ARG A 16 13.625 15.088 6.435 1.00 21.30 H new ATOM 0 HB3 ARG A 16 14.811 14.110 5.593 1.00 21.30 H new ATOM 0 HG2 ARG A 16 16.075 15.980 4.920 1.00 10.43 H new ATOM 0 HG3 ARG A 16 14.738 17.092 5.138 1.00 10.43 H new ATOM 0 HD2 ARG A 16 14.954 17.110 7.486 1.00 42.52 H new ATOM 0 HD3 ARG A 16 15.811 15.581 7.522 1.00 42.52 H new ATOM 0 HE ARG A 16 17.821 16.708 7.212 1.00 43.34 H new ATOM 0 HH11 ARG A 16 15.108 18.786 6.325 1.00 41.05 H new ATOM 0 HH12 ARG A 16 16.124 20.216 6.111 1.00 41.05 H new ATOM 0 HH21 ARG A 16 19.119 18.550 6.936 1.00 12.11 H new ATOM 0 HH22 ARG A 16 18.385 20.083 6.455 1.00 12.11 H new ATOM 245 N ASN A 17 13.033 12.616 4.086 1.00 13.44 N ATOM 246 CA ASN A 17 13.165 11.308 3.455 1.00 53.41 C ATOM 247 C ASN A 17 11.869 10.512 3.578 1.00 62.15 C ATOM 248 O ASN A 17 10.949 10.909 4.291 1.00 51.44 O ATOM 249 CB ASN A 17 14.318 10.528 4.088 1.00 64.44 C ATOM 250 CG ASN A 17 14.913 9.505 3.139 1.00 63.11 C ATOM 251 OD1 ASN A 17 14.450 8.265 3.240 1.00 60.30 O flip ATOM 252 ND2 ASN A 17 15.779 9.827 2.325 1.00 72.41 N flip ATOM 0 H ASN A 17 12.513 12.610 4.963 1.00 13.44 H new ATOM 0 HA ASN A 17 13.377 11.462 2.397 1.00 53.41 H new ATOM 0 HB2 ASN A 17 15.096 11.225 4.401 1.00 64.44 H new ATOM 0 HB3 ASN A 17 13.962 10.023 4.986 1.00 64.44 H new ATOM 0 HD21 ASN A 17 16.105 10.792 2.283 1.00 72.41 H new ATOM 0 HD22 ASN A 17 16.170 9.128 1.693 1.00 72.41 H new ATOM 259 N GLY A 18 11.806 9.384 2.877 1.00 73.24 N ATOM 260 CA GLY A 18 10.620 8.549 2.921 1.00 74.32 C ATOM 261 C GLY A 18 10.840 7.195 2.276 1.00 35.41 C ATOM 262 O GLY A 18 11.604 7.071 1.319 1.00 61.30 O ATOM 0 H GLY A 18 12.555 9.034 2.280 1.00 73.24 H new ATOM 0 HA2 GLY A 18 10.316 8.409 3.958 1.00 74.32 H new ATOM 0 HA3 GLY A 18 9.801 9.060 2.415 1.00 74.32 H new ATOM 266 N LYS A 19 10.169 6.175 2.802 1.00 62.02 N ATOM 267 CA LYS A 19 10.294 4.822 2.273 1.00 44.15 C ATOM 268 C LYS A 19 9.042 4.004 2.569 1.00 30.43 C ATOM 269 O LYS A 19 8.125 4.475 3.243 1.00 62.20 O ATOM 270 CB LYS A 19 11.522 4.130 2.870 1.00 50.43 C ATOM 271 CG LYS A 19 12.148 4.893 4.024 1.00 4.12 C ATOM 272 CD LYS A 19 13.387 4.188 4.551 1.00 1.43 C ATOM 273 CE LYS A 19 13.026 2.928 5.322 1.00 33.11 C ATOM 274 NZ LYS A 19 14.143 1.943 5.330 1.00 12.22 N ATOM 0 H LYS A 19 9.533 6.260 3.595 1.00 62.02 H new ATOM 0 HA LYS A 19 10.414 4.891 1.192 1.00 44.15 H new ATOM 0 HB2 LYS A 19 11.237 3.136 3.215 1.00 50.43 H new ATOM 0 HB3 LYS A 19 12.269 3.994 2.088 1.00 50.43 H new ATOM 0 HG2 LYS A 19 12.412 5.898 3.696 1.00 4.12 H new ATOM 0 HG3 LYS A 19 11.420 5.001 4.828 1.00 4.12 H new ATOM 0 HD2 LYS A 19 14.042 3.931 3.719 1.00 1.43 H new ATOM 0 HD3 LYS A 19 13.944 4.865 5.199 1.00 1.43 H new ATOM 0 HE2 LYS A 19 12.767 3.192 6.347 1.00 33.11 H new ATOM 0 HE3 LYS A 19 12.142 2.471 4.877 1.00 33.11 H new ATOM 0 HZ1 LYS A 19 13.857 1.098 5.865 1.00 12.22 H new ATOM 0 HZ2 LYS A 19 14.374 1.672 4.353 1.00 12.22 H new ATOM 0 HZ3 LYS A 19 14.979 2.370 5.777 1.00 12.22 H new ATOM 288 N CYS A 20 9.010 2.775 2.064 1.00 51.23 N ATOM 289 CA CYS A 20 7.871 1.890 2.275 1.00 11.21 C ATOM 290 C CYS A 20 8.064 1.045 3.531 1.00 44.01 C ATOM 291 O CYS A 20 9.185 0.659 3.865 1.00 70.23 O ATOM 292 CB CYS A 20 7.672 0.981 1.061 1.00 64.02 C ATOM 293 SG CYS A 20 6.390 1.557 -0.098 1.00 0.03 S ATOM 0 H CYS A 20 9.761 2.369 1.505 1.00 51.23 H new ATOM 0 HA CYS A 20 6.983 2.508 2.407 1.00 11.21 H new ATOM 0 HB2 CYS A 20 8.618 0.895 0.526 1.00 64.02 H new ATOM 0 HB3 CYS A 20 7.410 -0.019 1.408 1.00 64.02 H new ATOM 0 HG CYS A 20 5.906 2.689 0.318 1.00 0.03 H new ATOM 298 N ILE A 21 6.965 0.762 4.222 1.00 64.12 N ATOM 299 CA ILE A 21 7.014 -0.038 5.439 1.00 30.22 C ATOM 300 C ILE A 21 5.938 -1.119 5.430 1.00 0.22 C ATOM 301 O ILE A 21 4.941 -1.010 4.718 1.00 60.12 O ATOM 302 CB ILE A 21 6.837 0.836 6.695 1.00 62.01 C ATOM 303 CG1 ILE A 21 7.201 0.042 7.951 1.00 21.11 C ATOM 304 CG2 ILE A 21 5.409 1.353 6.784 1.00 60.24 C ATOM 305 CD1 ILE A 21 7.847 0.882 9.031 1.00 74.11 C ATOM 0 H ILE A 21 6.030 1.075 3.960 1.00 64.12 H new ATOM 0 HA ILE A 21 7.997 -0.507 5.469 1.00 30.22 H new ATOM 0 HB ILE A 21 7.508 1.692 6.622 1.00 62.01 H new ATOM 0 HG12 ILE A 21 6.299 -0.421 8.352 1.00 21.11 H new ATOM 0 HG13 ILE A 21 7.879 -0.766 7.676 1.00 21.11 H new ATOM 0 HG21 ILE A 21 5.300 1.969 7.677 1.00 60.24 H new ATOM 0 HG22 ILE A 21 5.183 1.951 5.901 1.00 60.24 H new ATOM 0 HG23 ILE A 21 4.720 0.510 6.838 1.00 60.24 H new ATOM 0 HD11 ILE A 21 8.078 0.254 9.891 1.00 74.11 H new ATOM 0 HD12 ILE A 21 8.767 1.324 8.647 1.00 74.11 H new ATOM 0 HD13 ILE A 21 7.163 1.675 9.334 1.00 74.11 H new ATOM 317 N ASN A 22 6.147 -2.161 6.228 1.00 10.13 N ATOM 318 CA ASN A 22 5.194 -3.262 6.313 1.00 10.44 C ATOM 319 C ASN A 22 3.760 -2.741 6.306 1.00 72.24 C ATOM 320 O ASN A 22 2.979 -3.057 5.408 1.00 32.01 O ATOM 321 CB ASN A 22 5.444 -4.083 7.580 1.00 55.11 C ATOM 322 CG ASN A 22 4.561 -5.314 7.654 1.00 12.21 C ATOM 323 OD1 ASN A 22 3.352 -5.213 7.865 1.00 41.33 O ATOM 324 ND2 ASN A 22 5.163 -6.485 7.481 1.00 52.30 N ATOM 0 H ASN A 22 6.967 -2.266 6.825 1.00 10.13 H new ATOM 0 HA ASN A 22 5.334 -3.900 5.441 1.00 10.44 H new ATOM 0 HB2 ASN A 22 6.490 -4.387 7.612 1.00 55.11 H new ATOM 0 HB3 ASN A 22 5.266 -3.458 8.455 1.00 55.11 H new ATOM 0 HD21 ASN A 22 4.621 -7.348 7.521 1.00 52.30 H new ATOM 0 HD22 ASN A 22 6.168 -6.521 7.309 1.00 52.30 H new ATOM 331 N SER A 23 3.421 -1.941 7.312 1.00 72.43 N ATOM 332 CA SER A 23 2.080 -1.379 7.423 1.00 71.41 C ATOM 333 C SER A 23 1.651 -0.733 6.109 1.00 2.43 C ATOM 334 O SER A 23 0.512 -0.888 5.671 1.00 64.20 O ATOM 335 CB SER A 23 2.028 -0.349 8.553 1.00 70.04 C ATOM 336 OG SER A 23 1.273 -0.833 9.650 1.00 54.33 O ATOM 0 H SER A 23 4.056 -1.668 8.062 1.00 72.43 H new ATOM 0 HA SER A 23 1.390 -2.191 7.650 1.00 71.41 H new ATOM 0 HB2 SER A 23 3.040 -0.112 8.880 1.00 70.04 H new ATOM 0 HB3 SER A 23 1.587 0.577 8.185 1.00 70.04 H new ATOM 0 HG SER A 23 1.256 -0.157 10.359 1.00 54.33 H new ATOM 342 N ASN A 24 2.573 -0.006 5.486 1.00 4.13 N ATOM 343 CA ASN A 24 2.292 0.666 4.223 1.00 71.23 C ATOM 344 C ASN A 24 3.455 1.565 3.814 1.00 72.22 C ATOM 345 O ASN A 24 4.259 1.205 2.954 1.00 45.11 O ATOM 346 CB ASN A 24 1.009 1.492 4.335 1.00 20.01 C ATOM 347 CG ASN A 24 -0.154 0.856 3.599 1.00 53.33 C ATOM 348 OD1 ASN A 24 0.006 0.334 2.495 1.00 13.52 O ATOM 349 ND2 ASN A 24 -1.334 0.898 4.208 1.00 64.21 N ATOM 0 H ASN A 24 3.521 0.133 5.836 1.00 4.13 H new ATOM 0 HA ASN A 24 2.159 -0.097 3.456 1.00 71.23 H new ATOM 0 HB2 ASN A 24 0.748 1.612 5.386 1.00 20.01 H new ATOM 0 HB3 ASN A 24 1.187 2.490 3.935 1.00 20.01 H new ATOM 0 HD21 ASN A 24 -2.154 0.487 3.761 1.00 64.21 H new ATOM 0 HD22 ASN A 24 -1.420 1.341 5.123 1.00 64.21 H new ATOM 356 N CYS A 25 3.537 2.736 4.436 1.00 24.12 N ATOM 357 CA CYS A 25 4.601 3.687 4.138 1.00 1.45 C ATOM 358 C CYS A 25 4.953 4.513 5.372 1.00 3.24 C ATOM 359 O CYS A 25 4.190 4.564 6.338 1.00 62.33 O ATOM 360 CB CYS A 25 4.181 4.613 2.995 1.00 73.21 C ATOM 361 SG CYS A 25 5.454 4.835 1.712 1.00 64.35 S ATOM 0 H CYS A 25 2.879 3.049 5.150 1.00 24.12 H new ATOM 0 HA CYS A 25 5.483 3.123 3.835 1.00 1.45 H new ATOM 0 HB2 CYS A 25 3.279 4.214 2.531 1.00 73.21 H new ATOM 0 HB3 CYS A 25 3.923 5.588 3.408 1.00 73.21 H new ATOM 0 HG CYS A 25 6.233 5.823 2.040 1.00 64.35 H new ATOM 366 N HIS A 26 6.114 5.159 5.333 1.00 3.55 N ATOM 367 CA HIS A 26 6.568 5.984 6.448 1.00 51.22 C ATOM 368 C HIS A 26 7.606 7.001 5.984 1.00 50.34 C ATOM 369 O HIS A 26 8.542 6.662 5.259 1.00 41.10 O ATOM 370 CB HIS A 26 7.156 5.106 7.553 1.00 14.52 C ATOM 371 CG HIS A 26 8.410 4.394 7.149 1.00 35.03 C ATOM 372 ND1 HIS A 26 8.578 3.810 5.912 1.00 51.04 N ATOM 373 CD2 HIS A 26 9.561 4.175 7.827 1.00 75.51 C ATOM 374 CE1 HIS A 26 9.778 3.261 5.846 1.00 75.31 C ATOM 375 NE2 HIS A 26 10.394 3.468 6.995 1.00 3.23 N ATOM 0 H HIS A 26 6.757 5.127 4.542 1.00 3.55 H new ATOM 0 HA HIS A 26 5.707 6.524 6.842 1.00 51.22 H new ATOM 0 HB2 HIS A 26 7.365 5.725 8.425 1.00 14.52 H new ATOM 0 HB3 HIS A 26 6.411 4.370 7.856 1.00 14.52 H new ATOM 0 HD1 HIS A 26 7.884 3.803 5.164 1.00 51.04 H new ATOM 0 HD2 HIS A 26 9.783 4.496 8.834 1.00 75.51 H new ATOM 0 HE1 HIS A 26 10.185 2.733 4.997 1.00 75.31 H new ATOM 383 N CYS A 27 7.434 8.250 6.405 1.00 73.32 N ATOM 384 CA CYS A 27 8.354 9.317 6.032 1.00 40.11 C ATOM 385 C CYS A 27 9.346 9.598 7.157 1.00 13.12 C ATOM 386 O CYS A 27 9.277 8.990 8.226 1.00 63.25 O ATOM 387 CB CYS A 27 7.579 10.591 5.690 1.00 11.24 C ATOM 388 SG CYS A 27 6.172 10.326 4.564 1.00 50.21 S ATOM 0 H CYS A 27 6.665 8.548 7.005 1.00 73.32 H new ATOM 0 HA CYS A 27 8.911 8.992 5.153 1.00 40.11 H new ATOM 0 HB2 CYS A 27 7.212 11.039 6.613 1.00 11.24 H new ATOM 0 HB3 CYS A 27 8.263 11.309 5.237 1.00 11.24 H new ATOM 393 N TYR A 28 10.266 10.523 6.909 1.00 1.25 N ATOM 394 CA TYR A 28 11.273 10.884 7.900 1.00 23.22 C ATOM 395 C TYR A 28 11.529 12.388 7.895 1.00 60.24 C ATOM 396 O TYR A 28 11.968 12.951 6.891 1.00 34.22 O ATOM 397 CB TYR A 28 12.578 10.132 7.629 1.00 53.42 C ATOM 398 CG TYR A 28 12.496 8.652 7.924 1.00 23.20 C ATOM 399 CD1 TYR A 28 11.843 7.785 7.056 1.00 4.04 C ATOM 400 CD2 TYR A 28 13.073 8.119 9.070 1.00 4.45 C ATOM 401 CE1 TYR A 28 11.766 6.432 7.323 1.00 60.23 C ATOM 402 CE2 TYR A 28 13.002 6.767 9.344 1.00 2.11 C ATOM 403 CZ TYR A 28 12.347 5.928 8.468 1.00 61.45 C ATOM 404 OH TYR A 28 12.273 4.580 8.736 1.00 64.14 O ATOM 0 H TYR A 28 10.336 11.037 6.030 1.00 1.25 H new ATOM 0 HA TYR A 28 10.896 10.602 8.883 1.00 23.22 H new ATOM 0 HB2 TYR A 28 12.857 10.271 6.585 1.00 53.42 H new ATOM 0 HB3 TYR A 28 13.373 10.571 8.233 1.00 53.42 H new ATOM 0 HD1 TYR A 28 11.388 8.176 6.158 1.00 4.04 H new ATOM 0 HD2 TYR A 28 13.586 8.773 9.759 1.00 4.45 H new ATOM 0 HE1 TYR A 28 11.253 5.772 6.639 1.00 60.23 H new ATOM 0 HE2 TYR A 28 13.457 6.370 10.239 1.00 2.11 H new ATOM 0 HH TYR A 28 11.937 4.107 7.946 1.00 64.14 H new ATOM 414 N TYR A 29 11.252 13.032 9.023 1.00 42.34 N ATOM 415 CA TYR A 29 11.450 14.471 9.149 1.00 50.41 C ATOM 416 C TYR A 29 12.798 14.782 9.792 1.00 20.44 C ATOM 417 O TYR A 29 12.954 15.794 10.473 1.00 54.34 O ATOM 418 CB TYR A 29 10.323 15.092 9.976 1.00 33.41 C ATOM 419 CG TYR A 29 8.945 14.609 9.580 1.00 3.34 C ATOM 420 CD1 TYR A 29 8.591 14.479 8.243 1.00 33.25 C ATOM 421 CD2 TYR A 29 7.999 14.283 10.544 1.00 12.10 C ATOM 422 CE1 TYR A 29 7.333 14.039 7.878 1.00 43.34 C ATOM 423 CE2 TYR A 29 6.739 13.841 10.187 1.00 3.44 C ATOM 424 CZ TYR A 29 6.411 13.722 8.853 1.00 22.30 C ATOM 425 OH TYR A 29 5.158 13.282 8.493 1.00 40.23 O ATOM 0 H TYR A 29 10.890 12.581 9.863 1.00 42.34 H new ATOM 0 HA TYR A 29 11.437 14.902 8.148 1.00 50.41 H new ATOM 0 HB2 TYR A 29 10.489 14.866 11.029 1.00 33.41 H new ATOM 0 HB3 TYR A 29 10.363 16.176 9.873 1.00 33.41 H new ATOM 0 HD1 TYR A 29 9.311 14.726 7.476 1.00 33.25 H new ATOM 0 HD2 TYR A 29 8.252 14.377 11.590 1.00 12.10 H new ATOM 0 HE1 TYR A 29 7.073 13.944 6.834 1.00 43.34 H new ATOM 0 HE2 TYR A 29 6.015 13.590 10.949 1.00 3.44 H new ATOM 0 HH TYR A 29 4.631 13.101 9.299 1.00 40.23 H new