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= -3.5 K(o=-3,f=-11!) USER MOD Set 1.2: A 28 TYR OH : rot 11:sc= 0.517 USER MOD Set 2.1: A 6 CYS SG : rot 103:sc= -21.4! USER MOD Set 2.2: A 20 CYS SG : rot 3:sc= 0.333 USER MOD Set 2.3: A 25 CYS SG : rot -89:sc= -20.6! USER MOD Single : A 5 ASN : amide:sc=-0.00511 X(o=-0.0051,f=-0.18) 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= -2.54 K(o=-2.5,f=-5!) USER MOD Single : A 13 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.03) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.386 F(o=-1.3,f=-0.39) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.31 K(o=-1.3,f=-3.8!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N ASN A 5 7.382 6.500 -4.864 1.00 61.45 N ATOM 53 CA ASN A 5 8.450 6.511 -3.871 1.00 52.31 C ATOM 54 C ASN A 5 8.088 7.412 -2.694 1.00 51.11 C ATOM 55 O ASN A 5 7.908 8.620 -2.855 1.00 31.45 O ATOM 56 CB ASN A 5 9.760 6.984 -4.505 1.00 73.43 C ATOM 57 CG ASN A 5 9.924 6.488 -5.929 1.00 24.10 C ATOM 58 OD1 ASN A 5 9.644 5.328 -6.230 1.00 62.34 O ATOM 59 ND2 ASN A 5 10.381 7.368 -6.812 1.00 65.34 N ATOM 0 HA ASN A 5 8.579 5.494 -3.502 1.00 52.31 H new ATOM 0 HB2 ASN A 5 9.792 8.073 -4.496 1.00 73.43 H new ATOM 0 HB3 ASN A 5 10.599 6.635 -3.903 1.00 73.43 H new ATOM 0 HD21 ASN A 5 10.513 7.092 -7.785 1.00 65.34 H new ATOM 0 HD22 ASN A 5 10.600 8.320 -6.517 1.00 65.34 H new ATOM 66 N CYS A 6 7.983 6.817 -1.511 1.00 24.33 N ATOM 67 CA CYS A 6 7.643 7.564 -0.306 1.00 23.52 C ATOM 68 C CYS A 6 8.563 8.769 -0.136 1.00 11.45 C ATOM 69 O CYS A 6 8.174 9.782 0.447 1.00 23.22 O ATOM 70 CB CYS A 6 7.738 6.658 0.924 1.00 10.41 C ATOM 71 SG CYS A 6 6.125 6.189 1.628 1.00 74.45 S ATOM 0 H CYS A 6 8.129 5.819 -1.361 1.00 24.33 H new ATOM 0 HA CYS A 6 6.619 7.923 -0.407 1.00 23.52 H new ATOM 0 HB2 CYS A 6 8.282 5.753 0.654 1.00 10.41 H new ATOM 0 HB3 CYS A 6 8.324 7.165 1.691 1.00 10.41 H new ATOM 0 HG CYS A 6 5.840 4.968 1.285 1.00 74.45 H new ATOM 76 N ARG A 7 9.783 8.653 -0.648 1.00 64.23 N ATOM 77 CA ARG A 7 10.759 9.732 -0.553 1.00 13.25 C ATOM 78 C ARG A 7 10.219 11.010 -1.188 1.00 0.44 C ATOM 79 O ARG A 7 9.905 11.977 -0.493 1.00 50.30 O ATOM 80 CB ARG A 7 12.068 9.327 -1.231 1.00 24.50 C ATOM 81 CG ARG A 7 13.252 9.261 -0.280 1.00 21.22 C ATOM 82 CD ARG A 7 14.562 9.538 -1.001 1.00 21.33 C ATOM 83 NE ARG A 7 14.965 8.421 -1.851 1.00 43.35 N ATOM 84 CZ ARG A 7 15.499 7.298 -1.385 1.00 72.55 C ATOM 85 NH1 ARG A 7 15.692 7.142 -0.083 1.00 73.30 N ATOM 86 NH2 ARG A 7 15.840 6.327 -2.223 1.00 20.51 N ATOM 0 H ARG A 7 10.120 7.822 -1.134 1.00 64.23 H new ATOM 0 HA ARG A 7 10.950 9.923 0.503 1.00 13.25 H new ATOM 0 HB2 ARG A 7 11.937 8.353 -1.702 1.00 24.50 H new ATOM 0 HB3 ARG A 7 12.291 10.039 -2.026 1.00 24.50 H new ATOM 0 HG2 ARG A 7 13.117 9.986 0.522 1.00 21.22 H new ATOM 0 HG3 ARG A 7 13.292 8.276 0.185 1.00 21.22 H new ATOM 0 HD2 ARG A 7 14.458 10.437 -1.609 1.00 21.33 H new ATOM 0 HD3 ARG A 7 15.344 9.737 -0.268 1.00 21.33 H new ATOM 0 HE ARG A 7 14.829 8.508 -2.858 1.00 43.35 H new ATOM 0 HH11 ARG A 7 15.430 7.886 0.564 1.00 73.30 H new ATOM 0 HH12 ARG A 7 16.102 6.278 0.272 1.00 73.30 H new ATOM 0 HH21 ARG A 7 15.692 6.443 -3.225 1.00 20.51 H new ATOM 0 HH22 ARG A 7 16.250 5.465 -1.865 1.00 20.51 H new ATOM 100 N LYS A 8 10.114 11.008 -2.512 1.00 44.22 N ATOM 101 CA LYS A 8 9.612 12.166 -3.242 1.00 45.14 C ATOM 102 C LYS A 8 8.134 12.397 -2.947 1.00 31.23 C ATOM 103 O LYS A 8 7.660 13.533 -2.952 1.00 52.12 O ATOM 104 CB LYS A 8 9.819 11.975 -4.747 1.00 32.13 C ATOM 105 CG LYS A 8 10.204 13.251 -5.475 1.00 13.11 C ATOM 106 CD LYS A 8 11.225 12.983 -6.568 1.00 14.20 C ATOM 107 CE LYS A 8 12.645 13.203 -6.070 1.00 31.31 C ATOM 108 NZ LYS A 8 13.621 13.280 -7.192 1.00 74.33 N ATOM 0 H LYS A 8 10.370 10.217 -3.102 1.00 44.22 H new ATOM 0 HA LYS A 8 10.171 13.042 -2.912 1.00 45.14 H new ATOM 0 HB2 LYS A 8 10.596 11.227 -4.906 1.00 32.13 H new ATOM 0 HB3 LYS A 8 8.902 11.580 -5.184 1.00 32.13 H new ATOM 0 HG2 LYS A 8 9.314 13.705 -5.911 1.00 13.11 H new ATOM 0 HG3 LYS A 8 10.612 13.968 -4.763 1.00 13.11 H new ATOM 0 HD2 LYS A 8 11.118 11.958 -6.924 1.00 14.20 H new ATOM 0 HD3 LYS A 8 11.031 13.638 -7.417 1.00 14.20 H new ATOM 0 HE2 LYS A 8 12.687 14.124 -5.488 1.00 31.31 H new ATOM 0 HE3 LYS A 8 12.925 12.390 -5.400 1.00 31.31 H new ATOM 0 HZ1 LYS A 8 14.577 13.430 -6.811 1.00 74.33 H new ATOM 0 HZ2 LYS A 8 13.600 12.392 -7.732 1.00 74.33 H new ATOM 0 HZ3 LYS A 8 13.369 14.072 -7.817 1.00 74.33 H new ATOM 122 N TYR A 9 7.411 11.313 -2.688 1.00 21.13 N ATOM 123 CA TYR A 9 5.986 11.397 -2.390 1.00 42.55 C ATOM 124 C TYR A 9 5.739 12.237 -1.141 1.00 23.24 C ATOM 125 O TYR A 9 4.774 12.998 -1.070 1.00 33.42 O ATOM 126 CB TYR A 9 5.399 9.998 -2.203 1.00 20.44 C ATOM 127 CG TYR A 9 4.034 9.996 -1.552 1.00 60.23 C ATOM 128 CD1 TYR A 9 2.908 10.406 -2.255 1.00 53.01 C ATOM 129 CD2 TYR A 9 3.871 9.585 -0.235 1.00 54.12 C ATOM 130 CE1 TYR A 9 1.659 10.407 -1.665 1.00 75.20 C ATOM 131 CE2 TYR A 9 2.625 9.581 0.363 1.00 42.25 C ATOM 132 CZ TYR A 9 1.522 9.993 -0.356 1.00 44.03 C ATOM 133 OH TYR A 9 0.280 9.992 0.236 1.00 63.10 O ATOM 0 H TYR A 9 7.788 10.365 -2.678 1.00 21.13 H new ATOM 0 HA TYR A 9 5.492 11.880 -3.233 1.00 42.55 H new ATOM 0 HB2 TYR A 9 5.329 9.509 -3.175 1.00 20.44 H new ATOM 0 HB3 TYR A 9 6.083 9.404 -1.596 1.00 20.44 H new ATOM 0 HD1 TYR A 9 3.011 10.729 -3.280 1.00 53.01 H new ATOM 0 HD2 TYR A 9 4.733 9.263 0.331 1.00 54.12 H new ATOM 0 HE1 TYR A 9 0.794 10.730 -2.225 1.00 75.20 H new ATOM 0 HE2 TYR A 9 2.515 9.257 1.387 1.00 42.25 H new ATOM 0 HH TYR A 9 0.358 9.671 1.159 1.00 63.10 H new ATOM 143 N CYS A 10 6.620 12.093 -0.156 1.00 31.11 N ATOM 144 CA CYS A 10 6.500 12.836 1.092 1.00 2.44 C ATOM 145 C CYS A 10 7.273 14.150 1.019 1.00 12.32 C ATOM 146 O CYS A 10 6.832 15.171 1.548 1.00 60.55 O ATOM 147 CB CYS A 10 7.013 11.995 2.263 1.00 61.13 C ATOM 148 SG CYS A 10 6.083 12.230 3.811 1.00 2.24 S ATOM 0 H CYS A 10 7.425 11.468 -0.199 1.00 31.11 H new ATOM 0 HA CYS A 10 5.446 13.062 1.251 1.00 2.44 H new ATOM 0 HB2 CYS A 10 6.974 10.942 1.985 1.00 61.13 H new ATOM 0 HB3 CYS A 10 8.060 12.239 2.440 1.00 61.13 H new ATOM 153 N GLN A 11 8.427 14.116 0.361 1.00 72.24 N ATOM 154 CA GLN A 11 9.261 15.303 0.219 1.00 54.52 C ATOM 155 C GLN A 11 8.484 16.438 -0.441 1.00 0.21 C ATOM 156 O GLN A 11 8.815 17.612 -0.269 1.00 72.35 O ATOM 157 CB GLN A 11 10.510 14.980 -0.602 1.00 42.10 C ATOM 158 CG GLN A 11 11.579 14.237 0.184 1.00 52.25 C ATOM 159 CD GLN A 11 12.422 13.330 -0.691 1.00 53.33 C ATOM 160 OE1 GLN A 11 12.249 13.288 -1.910 1.00 13.02 O ATOM 161 NE2 GLN A 11 13.341 12.598 -0.073 1.00 40.31 N ATOM 0 H GLN A 11 8.806 13.279 -0.082 1.00 72.24 H new ATOM 0 HA GLN A 11 9.563 15.625 1.216 1.00 54.52 H new ATOM 0 HB2 GLN A 11 10.222 14.380 -1.465 1.00 42.10 H new ATOM 0 HB3 GLN A 11 10.932 15.908 -0.986 1.00 42.10 H new ATOM 0 HG2 GLN A 11 12.226 14.959 0.682 1.00 52.25 H new ATOM 0 HG3 GLN A 11 11.104 13.643 0.965 1.00 52.25 H new ATOM 0 HE21 GLN A 11 13.450 12.664 0.939 1.00 40.31 H new ATOM 0 HE22 GLN A 11 13.938 11.969 -0.610 1.00 40.31 H new ATOM 170 N ASP A 12 7.451 16.081 -1.195 1.00 71.25 N ATOM 171 CA ASP A 12 6.626 17.069 -1.881 1.00 3.22 C ATOM 172 C ASP A 12 5.644 17.722 -0.914 1.00 34.25 C ATOM 173 O ASP A 12 5.169 18.833 -1.149 1.00 73.02 O ATOM 174 CB ASP A 12 5.866 16.417 -3.037 1.00 43.40 C ATOM 175 CG ASP A 12 5.537 17.402 -4.142 1.00 12.35 C ATOM 176 OD1 ASP A 12 5.289 18.586 -3.827 1.00 64.45 O ATOM 177 OD2 ASP A 12 5.527 16.990 -5.320 1.00 62.00 O ATOM 0 H ASP A 12 7.164 15.114 -1.347 1.00 71.25 H new ATOM 0 HA ASP A 12 7.284 17.841 -2.280 1.00 3.22 H new ATOM 0 HB2 ASP A 12 6.463 15.602 -3.447 1.00 43.40 H new ATOM 0 HB3 ASP A 12 4.943 15.978 -2.659 1.00 43.40 H new ATOM 182 N LYS A 13 5.342 17.023 0.176 1.00 53.52 N ATOM 183 CA LYS A 13 4.416 17.534 1.180 1.00 73.40 C ATOM 184 C LYS A 13 5.159 17.946 2.446 1.00 24.03 C ATOM 185 O LYS A 13 4.545 18.321 3.444 1.00 3.01 O ATOM 186 CB LYS A 13 3.362 16.476 1.516 1.00 21.21 C ATOM 187 CG LYS A 13 3.945 15.096 1.770 1.00 53.22 C ATOM 188 CD LYS A 13 2.856 14.075 2.057 1.00 43.44 C ATOM 189 CE LYS A 13 2.694 13.839 3.550 1.00 33.22 C ATOM 190 NZ LYS A 13 1.664 14.735 4.145 1.00 73.11 N ATOM 0 H LYS A 13 5.725 16.101 0.386 1.00 53.52 H new ATOM 0 HA LYS A 13 3.921 18.414 0.768 1.00 73.40 H new ATOM 0 HB2 LYS A 13 2.807 16.795 2.398 1.00 21.21 H new ATOM 0 HB3 LYS A 13 2.647 16.414 0.696 1.00 21.21 H new ATOM 0 HG2 LYS A 13 4.523 14.779 0.902 1.00 53.22 H new ATOM 0 HG3 LYS A 13 4.634 15.141 2.613 1.00 53.22 H new ATOM 0 HD2 LYS A 13 1.911 14.421 1.638 1.00 43.44 H new ATOM 0 HD3 LYS A 13 3.098 13.134 1.563 1.00 43.44 H new ATOM 0 HE2 LYS A 13 2.416 12.800 3.725 1.00 33.22 H new ATOM 0 HE3 LYS A 13 3.649 14.002 4.049 1.00 33.22 H new ATOM 0 HZ1 LYS A 13 2.025 15.136 5.034 1.00 73.11 H new ATOM 0 HZ2 LYS A 13 1.448 15.505 3.480 1.00 73.11 H new ATOM 0 HZ3 LYS A 13 0.799 14.190 4.337 1.00 73.11 H new ATOM 204 N GLY A 14 6.486 17.875 2.398 1.00 43.12 N ATOM 205 CA GLY A 14 7.291 18.245 3.547 1.00 44.51 C ATOM 206 C GLY A 14 7.902 17.043 4.239 1.00 60.01 C ATOM 207 O GLY A 14 7.265 16.414 5.083 1.00 14.53 O ATOM 0 H GLY A 14 7.018 17.568 1.584 1.00 43.12 H new ATOM 0 HA2 GLY A 14 8.086 18.919 3.228 1.00 44.51 H new ATOM 0 HA3 GLY A 14 6.673 18.794 4.258 1.00 44.51 H new ATOM 211 N ALA A 15 9.140 16.721 3.879 1.00 23.15 N ATOM 212 CA ALA A 15 9.837 15.586 4.472 1.00 60.00 C ATOM 213 C ALA A 15 11.249 15.455 3.912 1.00 42.43 C ATOM 214 O ALA A 15 11.472 15.642 2.715 1.00 3.25 O ATOM 215 CB ALA A 15 9.053 14.304 4.236 1.00 32.41 C ATOM 0 H ALA A 15 9.681 17.230 3.180 1.00 23.15 H new ATOM 0 HA ALA A 15 9.915 15.760 5.545 1.00 60.00 H new ATOM 0 HB1 ALA A 15 9.585 13.465 4.684 1.00 32.41 H new ATOM 0 HB2 ALA A 15 8.066 14.392 4.690 1.00 32.41 H new ATOM 0 HB3 ALA A 15 8.946 14.135 3.165 1.00 32.41 H new ATOM 221 N ARG A 16 12.199 15.134 4.784 1.00 44.34 N ATOM 222 CA ARG A 16 13.591 14.981 4.376 1.00 74.24 C ATOM 223 C ARG A 16 13.790 13.681 3.602 1.00 70.12 C ATOM 224 O ARG A 16 14.466 13.656 2.574 1.00 2.25 O ATOM 225 CB ARG A 16 14.509 15.004 5.599 1.00 52.50 C ATOM 226 CG ARG A 16 15.360 16.260 5.697 1.00 21.23 C ATOM 227 CD ARG A 16 14.746 17.277 6.647 1.00 73.44 C ATOM 228 NE ARG A 16 15.336 18.603 6.485 1.00 75.24 N ATOM 229 CZ ARG A 16 15.111 19.384 5.434 1.00 61.44 C ATOM 230 NH1 ARG A 16 14.314 18.973 4.457 1.00 52.30 N ATOM 231 NH2 ARG A 16 15.684 20.578 5.358 1.00 24.14 N ATOM 0 H ARG A 16 12.031 14.975 5.777 1.00 44.34 H new ATOM 0 HA ARG A 16 13.846 15.816 3.723 1.00 74.24 H new ATOM 0 HB2 ARG A 16 13.902 14.915 6.500 1.00 52.50 H new ATOM 0 HB3 ARG A 16 15.164 14.133 5.568 1.00 52.50 H new ATOM 0 HG2 ARG A 16 16.360 15.997 6.041 1.00 21.23 H new ATOM 0 HG3 ARG A 16 15.470 16.705 4.708 1.00 21.23 H new ATOM 0 HD2 ARG A 16 13.672 17.334 6.472 1.00 73.44 H new ATOM 0 HD3 ARG A 16 14.884 16.942 7.675 1.00 73.44 H new ATOM 0 HE ARG A 16 15.955 18.948 7.219 1.00 75.24 H new ATOM 0 HH11 ARG A 16 13.872 18.055 4.511 1.00 52.30 H new ATOM 0 HH12 ARG A 16 14.143 19.575 3.651 1.00 52.30 H new ATOM 0 HH21 ARG A 16 16.298 20.898 6.107 1.00 24.14 H new ATOM 0 HH22 ARG A 16 15.510 21.177 4.551 1.00 24.14 H new ATOM 245 N ASN A 17 13.197 12.603 4.103 1.00 35.45 N ATOM 246 CA ASN A 17 13.310 11.299 3.460 1.00 32.20 C ATOM 247 C ASN A 17 12.007 10.515 3.585 1.00 13.24 C ATOM 248 O ASN A 17 11.080 10.937 4.276 1.00 4.22 O ATOM 249 CB ASN A 17 14.460 10.500 4.078 1.00 54.24 C ATOM 250 CG ASN A 17 15.060 9.504 3.104 1.00 10.23 C ATOM 251 OD1 ASN A 17 14.605 8.259 3.176 1.00 32.25 O flip ATOM 252 ND2 ASN A 17 15.923 9.851 2.297 1.00 35.12 N flip ATOM 0 H ASN A 17 12.633 12.606 4.953 1.00 35.45 H new ATOM 0 HA ASN A 17 13.516 11.461 2.402 1.00 32.20 H new ATOM 0 HB2 ASN A 17 15.236 11.187 4.415 1.00 54.24 H new ATOM 0 HB3 ASN A 17 14.098 9.970 4.959 1.00 54.24 H new ATOM 0 HD21 ASN A 17 16.243 10.819 2.277 1.00 35.12 H new ATOM 0 HD22 ASN A 17 16.318 9.170 1.648 1.00 35.12 H new ATOM 259 N GLY A 18 11.944 9.370 2.912 1.00 54.41 N ATOM 260 CA GLY A 18 10.751 8.546 2.961 1.00 34.54 C ATOM 261 C GLY A 18 10.945 7.203 2.285 1.00 44.22 C ATOM 262 O GLY A 18 11.708 7.088 1.325 1.00 74.32 O ATOM 0 H GLY A 18 12.698 8.999 2.334 1.00 54.41 H new ATOM 0 HA2 GLY A 18 10.465 8.388 4.001 1.00 34.54 H new ATOM 0 HA3 GLY A 18 9.928 9.075 2.481 1.00 34.54 H new ATOM 266 N LYS A 19 10.256 6.184 2.787 1.00 63.04 N ATOM 267 CA LYS A 19 10.357 4.842 2.226 1.00 74.14 C ATOM 268 C LYS A 19 9.102 4.029 2.531 1.00 42.51 C ATOM 269 O LYS A 19 8.191 4.506 3.208 1.00 53.44 O ATOM 270 CB LYS A 19 11.589 4.125 2.782 1.00 41.23 C ATOM 271 CG LYS A 19 12.230 4.841 3.958 1.00 34.13 C ATOM 272 CD LYS A 19 13.458 4.101 4.459 1.00 25.34 C ATOM 273 CE LYS A 19 13.079 2.826 5.197 1.00 10.14 C ATOM 274 NZ LYS A 19 14.187 1.831 5.192 1.00 40.21 N ATOM 0 H LYS A 19 9.621 6.262 3.582 1.00 63.04 H new ATOM 0 HA LYS A 19 10.456 4.934 1.144 1.00 74.14 H new ATOM 0 HB2 LYS A 19 11.305 3.119 3.091 1.00 41.23 H new ATOM 0 HB3 LYS A 19 12.327 4.018 1.987 1.00 41.23 H new ATOM 0 HG2 LYS A 19 12.509 5.852 3.661 1.00 34.13 H new ATOM 0 HG3 LYS A 19 11.505 4.935 4.767 1.00 34.13 H new ATOM 0 HD2 LYS A 19 14.105 3.856 3.617 1.00 25.34 H new ATOM 0 HD3 LYS A 19 14.030 4.750 5.122 1.00 25.34 H new ATOM 0 HE2 LYS A 19 12.813 3.068 6.226 1.00 10.14 H new ATOM 0 HE3 LYS A 19 12.195 2.387 4.734 1.00 10.14 H new ATOM 0 HZ1 LYS A 19 13.889 0.977 5.705 1.00 40.21 H new ATOM 0 HZ2 LYS A 19 14.424 1.581 4.211 1.00 40.21 H new ATOM 0 HZ3 LYS A 19 15.023 2.240 5.657 1.00 40.21 H new ATOM 288 N CYS A 20 9.063 2.800 2.029 1.00 75.20 N ATOM 289 CA CYS A 20 7.921 1.920 2.248 1.00 11.15 C ATOM 290 C CYS A 20 8.126 1.064 3.495 1.00 73.21 C ATOM 291 O CYS A 20 9.253 0.705 3.835 1.00 63.40 O ATOM 292 CB CYS A 20 7.701 1.022 1.030 1.00 73.23 C ATOM 293 SG CYS A 20 6.385 1.598 -0.091 1.00 4.40 S ATOM 0 H CYS A 20 9.809 2.390 1.467 1.00 75.20 H new ATOM 0 HA CYS A 20 7.038 2.542 2.396 1.00 11.15 H new ATOM 0 HB2 CYS A 20 8.634 0.951 0.471 1.00 73.23 H new ATOM 0 HB3 CYS A 20 7.457 0.016 1.373 1.00 73.23 H new ATOM 0 HG CYS A 20 5.913 2.731 0.339 1.00 4.40 H new ATOM 298 N ILE A 21 7.028 0.741 4.171 1.00 63.33 N ATOM 299 CA ILE A 21 7.087 -0.074 5.378 1.00 63.12 C ATOM 300 C ILE A 21 6.012 -1.156 5.364 1.00 3.53 C ATOM 301 O ILE A 21 5.014 -1.044 4.654 1.00 43.32 O ATOM 302 CB ILE A 21 6.920 0.785 6.645 1.00 31.54 C ATOM 303 CG1 ILE A 21 7.318 -0.017 7.887 1.00 51.43 C ATOM 304 CG2 ILE A 21 5.486 1.279 6.765 1.00 60.14 C ATOM 305 CD1 ILE A 21 7.996 0.817 8.952 1.00 74.41 C ATOM 0 H ILE A 21 6.088 1.031 3.903 1.00 63.33 H new ATOM 0 HA ILE A 21 8.071 -0.544 5.395 1.00 63.12 H new ATOM 0 HB ILE A 21 7.577 1.651 6.568 1.00 31.54 H new ATOM 0 HG12 ILE A 21 6.427 -0.480 8.312 1.00 51.43 H new ATOM 0 HG13 ILE A 21 7.986 -0.825 7.589 1.00 51.43 H new ATOM 0 HG21 ILE A 21 5.384 1.885 7.665 1.00 60.14 H new ATOM 0 HG22 ILE A 21 5.234 1.881 5.892 1.00 60.14 H new ATOM 0 HG23 ILE A 21 4.811 0.425 6.823 1.00 60.14 H new ATOM 0 HD11 ILE A 21 8.250 0.184 9.803 1.00 74.41 H new ATOM 0 HD12 ILE A 21 8.905 1.259 8.544 1.00 74.41 H new ATOM 0 HD13 ILE A 21 7.322 1.609 9.278 1.00 74.41 H new ATOM 317 N ASN A 22 6.223 -2.202 6.156 1.00 1.24 N ATOM 318 CA ASN A 22 5.271 -3.304 6.237 1.00 41.33 C ATOM 319 C ASN A 22 3.837 -2.784 6.236 1.00 75.40 C ATOM 320 O ASN A 22 3.054 -3.094 5.337 1.00 10.45 O ATOM 321 CB ASN A 22 5.524 -4.133 7.497 1.00 25.12 C ATOM 322 CG ASN A 22 5.656 -5.614 7.198 1.00 35.11 C ATOM 323 OD1 ASN A 22 6.468 -6.021 6.368 1.00 72.45 O ATOM 324 ND2 ASN A 22 4.854 -6.428 7.876 1.00 51.53 N ATOM 0 H ASN A 22 7.045 -2.310 6.751 1.00 1.24 H new ATOM 0 HA ASN A 22 5.410 -3.937 5.361 1.00 41.33 H new ATOM 0 HB2 ASN A 22 6.434 -3.781 7.984 1.00 25.12 H new ATOM 0 HB3 ASN A 22 4.706 -3.979 8.201 1.00 25.12 H new ATOM 0 HD21 ASN A 22 4.897 -7.435 7.717 1.00 51.53 H new ATOM 0 HD22 ASN A 22 4.196 -6.046 8.555 1.00 51.53 H new ATOM 331 N SER A 23 3.499 -1.993 7.249 1.00 10.11 N ATOM 332 CA SER A 23 2.158 -1.433 7.368 1.00 51.35 C ATOM 333 C SER A 23 1.726 -0.776 6.060 1.00 60.01 C ATOM 334 O SER A 23 0.584 -0.924 5.626 1.00 45.21 O ATOM 335 CB SER A 23 2.108 -0.411 8.505 1.00 34.33 C ATOM 336 OG SER A 23 1.432 -0.938 9.634 1.00 32.01 O ATOM 0 H SER A 23 4.136 -1.725 8.000 1.00 10.11 H new ATOM 0 HA SER A 23 1.469 -2.248 7.591 1.00 51.35 H new ATOM 0 HB2 SER A 23 3.121 -0.124 8.785 1.00 34.33 H new ATOM 0 HB3 SER A 23 1.603 0.493 8.164 1.00 34.33 H new ATOM 0 HG SER A 23 1.415 -0.267 10.348 1.00 32.01 H new ATOM 342 N ASN A 24 2.648 -0.050 5.437 1.00 45.30 N ATOM 343 CA ASN A 24 2.364 0.631 4.179 1.00 42.01 C ATOM 344 C ASN A 24 3.527 1.532 3.773 1.00 14.01 C ATOM 345 O ASN A 24 4.324 1.181 2.903 1.00 41.21 O ATOM 346 CB ASN A 24 1.082 1.457 4.300 1.00 1.24 C ATOM 347 CG ASN A 24 -0.081 0.834 3.553 1.00 64.33 C ATOM 348 OD1 ASN A 24 -0.035 -0.338 3.177 1.00 2.21 O ATOM 349 ND2 ASN A 24 -1.131 1.616 3.333 1.00 4.41 N ATOM 0 H ASN A 24 3.599 0.082 5.783 1.00 45.30 H new ATOM 0 HA ASN A 24 2.228 -0.127 3.407 1.00 42.01 H new ATOM 0 HB2 ASN A 24 0.819 1.562 5.353 1.00 1.24 H new ATOM 0 HB3 ASN A 24 1.262 2.460 3.914 1.00 1.24 H new ATOM 0 HD21 ASN A 24 -1.943 1.252 2.834 1.00 4.41 H new ATOM 0 HD22 ASN A 24 -1.126 2.581 3.663 1.00 4.41 H new ATOM 356 N CYS A 25 3.617 2.695 4.410 1.00 71.21 N ATOM 357 CA CYS A 25 4.681 3.647 4.117 1.00 40.23 C ATOM 358 C CYS A 25 5.046 4.455 5.359 1.00 30.41 C ATOM 359 O CYS A 25 4.311 4.461 6.347 1.00 31.41 O ATOM 360 CB CYS A 25 4.254 4.590 2.990 1.00 62.34 C ATOM 361 SG CYS A 25 5.507 4.803 1.684 1.00 10.35 S ATOM 0 H CYS A 25 2.965 3.001 5.133 1.00 71.21 H new ATOM 0 HA CYS A 25 5.559 3.085 3.799 1.00 40.23 H new ATOM 0 HB2 CYS A 25 3.337 4.210 2.540 1.00 62.34 H new ATOM 0 HB3 CYS A 25 4.019 5.565 3.416 1.00 62.34 H new ATOM 0 HG CYS A 25 6.299 5.785 1.998 1.00 10.35 H new ATOM 366 N HIS A 26 6.186 5.136 5.302 1.00 62.53 N ATOM 367 CA HIS A 26 6.649 5.947 6.422 1.00 51.54 C ATOM 368 C HIS A 26 7.692 6.962 5.963 1.00 51.13 C ATOM 369 O HIS A 26 8.641 6.617 5.259 1.00 64.23 O ATOM 370 CB HIS A 26 7.235 5.056 7.517 1.00 13.43 C ATOM 371 CG HIS A 26 8.486 4.344 7.105 1.00 72.24 C ATOM 372 ND1 HIS A 26 8.649 3.768 5.862 1.00 0.13 N ATOM 373 CD2 HIS A 26 9.638 4.117 7.777 1.00 23.12 C ATOM 374 CE1 HIS A 26 9.847 3.216 5.789 1.00 1.42 C ATOM 375 NE2 HIS A 26 10.468 3.414 6.938 1.00 12.41 N ATOM 0 H HIS A 26 6.806 5.142 4.492 1.00 62.53 H new ATOM 0 HA HIS A 26 5.793 6.488 6.825 1.00 51.54 H new ATOM 0 HB2 HIS A 26 7.446 5.666 8.395 1.00 13.43 H new ATOM 0 HB3 HIS A 26 6.488 4.319 7.813 1.00 13.43 H new ATOM 0 HD1 HIS A 26 7.953 3.768 5.116 1.00 0.13 H new ATOM 0 HD2 HIS A 26 9.863 4.430 8.786 1.00 23.12 H new ATOM 0 HE1 HIS A 26 10.250 2.692 4.935 1.00 1.42 H new ATOM 383 N CYS A 27 7.509 8.215 6.365 1.00 14.12 N ATOM 384 CA CYS A 27 8.432 9.281 5.995 1.00 61.41 C ATOM 385 C CYS A 27 9.434 9.546 7.115 1.00 14.22 C ATOM 386 O CYS A 27 9.377 8.921 8.174 1.00 33.32 O ATOM 387 CB CYS A 27 7.662 10.562 5.670 1.00 34.04 C ATOM 388 SG CYS A 27 6.202 10.304 4.612 1.00 74.20 S ATOM 0 H CYS A 27 6.729 8.517 6.948 1.00 14.12 H new ATOM 0 HA CYS A 27 8.980 8.961 5.109 1.00 61.41 H new ATOM 0 HB2 CYS A 27 7.344 11.028 6.602 1.00 34.04 H new ATOM 0 HB3 CYS A 27 8.336 11.263 5.177 1.00 34.04 H new ATOM 393 N TYR A 28 10.349 10.478 6.874 1.00 64.53 N ATOM 394 CA TYR A 28 11.365 10.825 7.861 1.00 70.24 C ATOM 395 C TYR A 28 11.626 12.328 7.868 1.00 63.14 C ATOM 396 O TYR A 28 12.063 12.898 6.868 1.00 40.34 O ATOM 397 CB TYR A 28 12.665 10.071 7.573 1.00 54.32 C ATOM 398 CG TYR A 28 12.583 8.590 7.866 1.00 44.21 C ATOM 399 CD1 TYR A 28 11.927 7.725 6.999 1.00 10.22 C ATOM 400 CD2 TYR A 28 13.164 8.056 9.009 1.00 22.34 C ATOM 401 CE1 TYR A 28 11.850 6.372 7.264 1.00 72.44 C ATOM 402 CE2 TYR A 28 13.093 6.703 9.281 1.00 22.02 C ATOM 403 CZ TYR A 28 12.435 5.865 8.406 1.00 54.25 C ATOM 404 OH TYR A 28 12.361 4.517 8.672 1.00 41.12 O ATOM 0 H TYR A 28 10.408 11.007 6.004 1.00 64.53 H new ATOM 0 HA TYR A 28 10.995 10.534 8.844 1.00 70.24 H new ATOM 0 HB2 TYR A 28 12.932 10.211 6.526 1.00 54.32 H new ATOM 0 HB3 TYR A 28 13.468 10.507 8.168 1.00 54.32 H new ATOM 0 HD1 TYR A 28 11.470 8.117 6.103 1.00 10.22 H new ATOM 0 HD2 TYR A 28 13.680 8.709 9.697 1.00 22.34 H new ATOM 0 HE1 TYR A 28 11.334 5.714 6.581 1.00 72.44 H new ATOM 0 HE2 TYR A 28 13.551 6.304 10.174 1.00 22.02 H new ATOM 0 HH TYR A 28 12.022 4.046 7.882 1.00 41.12 H new ATOM 414 N TYR A 29 11.356 12.963 9.002 1.00 4.25 N ATOM 415 CA TYR A 29 11.560 14.400 9.141 1.00 1.30 C ATOM 416 C TYR A 29 12.879 14.698 9.848 1.00 32.00 C ATOM 417 O TYR A 29 13.857 15.093 9.217 1.00 43.15 O ATOM 418 CB TYR A 29 10.400 15.029 9.915 1.00 22.44 C ATOM 419 CG TYR A 29 9.039 14.560 9.453 1.00 21.22 C ATOM 420 CD1 TYR A 29 8.745 14.446 8.100 1.00 34.10 C ATOM 421 CD2 TYR A 29 8.047 14.232 10.369 1.00 23.32 C ATOM 422 CE1 TYR A 29 7.502 14.019 7.673 1.00 62.41 C ATOM 423 CE2 TYR A 29 6.803 13.802 9.951 1.00 13.22 C ATOM 424 CZ TYR A 29 6.535 13.698 8.602 1.00 31.52 C ATOM 425 OH TYR A 29 5.296 13.271 8.182 1.00 52.52 O ATOM 0 H TYR A 29 10.995 12.505 9.839 1.00 4.25 H new ATOM 0 HA TYR A 29 11.599 14.834 8.142 1.00 1.30 H new ATOM 0 HB2 TYR A 29 10.514 14.799 10.974 1.00 22.44 H new ATOM 0 HB3 TYR A 29 10.454 16.113 9.817 1.00 22.44 H new ATOM 0 HD1 TYR A 29 9.501 14.695 7.370 1.00 34.10 H new ATOM 0 HD2 TYR A 29 8.252 14.315 11.426 1.00 23.32 H new ATOM 0 HE1 TYR A 29 7.289 13.937 6.617 1.00 62.41 H new ATOM 0 HE2 TYR A 29 6.044 13.549 10.676 1.00 13.22 H new ATOM 0 HH TYR A 29 4.732 13.085 8.962 1.00 52.52 H new