USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 217 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.188 K(o=-0.19,f=-5.2!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 0:sc= 0 USER MOD Single : A 20 SER OG : rot -139:sc= -0.924 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -108:sc= 0 (180deg=-0.0867) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.389 7.496 6.749 1.00 0.00 N ATOM 2 CA GLY A 1 3.749 6.047 6.740 1.00 0.00 C ATOM 3 C GLY A 1 2.488 5.199 6.945 1.00 0.00 C ATOM 4 O GLY A 1 2.015 5.040 8.055 1.00 0.00 O ATOM 0 H1 GLY A 1 4.247 8.068 6.610 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.715 7.691 5.982 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.955 7.740 7.662 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.224 5.786 5.794 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.472 5.837 7.528 1.00 0.00 H new ATOM 10 N CYS A 2 1.943 4.653 5.883 1.00 0.00 N ATOM 11 CA CYS A 2 0.709 3.812 6.009 1.00 0.00 C ATOM 12 C CYS A 2 1.048 2.329 5.794 1.00 0.00 C ATOM 13 O CYS A 2 0.290 1.591 5.191 1.00 0.00 O ATOM 14 CB CYS A 2 -0.235 4.310 4.909 1.00 0.00 C ATOM 15 SG CYS A 2 -0.285 6.120 4.916 1.00 0.00 S ATOM 0 H CYS A 2 2.300 4.754 4.933 1.00 0.00 H new ATOM 0 HA CYS A 2 0.259 3.895 6.998 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.103 3.950 3.937 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.236 3.909 5.067 1.00 0.00 H new ATOM 20 N LEU A 3 2.181 1.889 6.283 1.00 0.00 N ATOM 21 CA LEU A 3 2.572 0.456 6.108 1.00 0.00 C ATOM 22 C LEU A 3 1.713 -0.440 7.006 1.00 0.00 C ATOM 23 O LEU A 3 1.849 -0.434 8.215 1.00 0.00 O ATOM 24 CB LEU A 3 4.043 0.389 6.529 1.00 0.00 C ATOM 25 CG LEU A 3 4.672 -0.902 6.001 1.00 0.00 C ATOM 26 CD1 LEU A 3 4.997 -0.743 4.515 1.00 0.00 C ATOM 27 CD2 LEU A 3 5.961 -1.189 6.774 1.00 0.00 C ATOM 0 H LEU A 3 2.852 2.461 6.796 1.00 0.00 H new ATOM 0 HA LEU A 3 2.427 0.111 5.084 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.582 1.253 6.141 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.122 0.426 7.615 1.00 0.00 H new ATOM 0 HG LEU A 3 3.973 -1.728 6.133 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.445 -1.663 4.140 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.081 -0.534 3.963 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.697 0.082 4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.412 -2.108 6.401 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.658 -0.362 6.639 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.732 -1.302 7.834 1.00 0.00 H new ATOM 39 N GLY A 4 0.829 -1.204 6.420 1.00 0.00 N ATOM 40 CA GLY A 4 -0.048 -2.102 7.228 1.00 0.00 C ATOM 41 C GLY A 4 -1.523 -1.807 6.929 1.00 0.00 C ATOM 42 O GLY A 4 -2.379 -2.646 7.136 1.00 0.00 O ATOM 0 H GLY A 4 0.676 -1.245 5.412 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.176 -3.144 6.999 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.152 -1.959 8.290 1.00 0.00 H new ATOM 46 N ASP A 5 -1.829 -0.626 6.441 1.00 0.00 N ATOM 47 CA ASP A 5 -3.251 -0.283 6.129 1.00 0.00 C ATOM 48 C ASP A 5 -3.785 -1.212 5.034 1.00 0.00 C ATOM 49 O ASP A 5 -3.279 -1.229 3.929 1.00 0.00 O ATOM 50 CB ASP A 5 -3.211 1.165 5.625 1.00 0.00 C ATOM 51 CG ASP A 5 -3.151 2.135 6.812 1.00 0.00 C ATOM 52 OD1 ASP A 5 -2.221 2.033 7.595 1.00 0.00 O ATOM 53 OD2 ASP A 5 -4.034 2.971 6.911 1.00 0.00 O ATOM 0 H ASP A 5 -1.154 0.113 6.246 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.903 -0.395 6.995 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.343 1.311 4.982 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.094 1.372 5.020 1.00 0.00 H new ATOM 58 N LYS A 6 -4.799 -1.986 5.328 1.00 0.00 N ATOM 59 CA LYS A 6 -5.359 -2.912 4.293 1.00 0.00 C ATOM 60 C LYS A 6 -5.957 -2.101 3.138 1.00 0.00 C ATOM 61 O LYS A 6 -6.484 -1.022 3.339 1.00 0.00 O ATOM 62 CB LYS A 6 -6.453 -3.715 5.007 1.00 0.00 C ATOM 63 CG LYS A 6 -5.816 -4.808 5.873 1.00 0.00 C ATOM 64 CD LYS A 6 -6.912 -5.620 6.572 1.00 0.00 C ATOM 65 CE LYS A 6 -6.676 -5.610 8.086 1.00 0.00 C ATOM 66 NZ LYS A 6 -7.322 -6.857 8.590 1.00 0.00 N ATOM 0 H LYS A 6 -5.263 -2.018 6.236 1.00 0.00 H new ATOM 0 HA LYS A 6 -4.595 -3.565 3.871 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.056 -3.052 5.628 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.124 -4.164 4.274 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.203 -5.464 5.255 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.155 -4.359 6.614 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.891 -5.199 6.344 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.911 -6.645 6.201 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.611 -5.596 8.319 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.114 -4.725 8.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.201 -6.918 9.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.336 -6.839 8.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.880 -7.684 8.140 1.00 0.00 H new ATOM 80 N CYS A 7 -5.879 -2.608 1.933 1.00 0.00 N ATOM 81 CA CYS A 7 -6.446 -1.861 0.765 1.00 0.00 C ATOM 82 C CYS A 7 -7.968 -1.722 0.918 1.00 0.00 C ATOM 83 O CYS A 7 -8.590 -2.436 1.683 1.00 0.00 O ATOM 84 CB CYS A 7 -6.098 -2.706 -0.464 1.00 0.00 C ATOM 85 SG CYS A 7 -4.312 -2.648 -0.752 1.00 0.00 S ATOM 0 H CYS A 7 -5.449 -3.505 1.706 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.041 -0.852 0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.419 -3.737 -0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.630 -2.331 -1.338 1.00 0.00 H new ATOM 90 N ASP A 8 -8.572 -0.808 0.200 1.00 0.00 N ATOM 91 CA ASP A 8 -10.051 -0.628 0.312 1.00 0.00 C ATOM 92 C ASP A 8 -10.758 -1.399 -0.809 1.00 0.00 C ATOM 93 O ASP A 8 -11.208 -2.511 -0.610 1.00 0.00 O ATOM 94 CB ASP A 8 -10.285 0.881 0.185 1.00 0.00 C ATOM 95 CG ASP A 8 -10.210 1.527 1.571 1.00 0.00 C ATOM 96 OD1 ASP A 8 -9.108 1.812 2.012 1.00 0.00 O ATOM 97 OD2 ASP A 8 -11.255 1.726 2.170 1.00 0.00 O ATOM 0 H ASP A 8 -8.106 -0.181 -0.456 1.00 0.00 H new ATOM 0 HA ASP A 8 -10.449 -1.010 1.252 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.537 1.322 -0.474 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.259 1.072 -0.265 1.00 0.00 H new ATOM 102 N TYR A 9 -10.847 -0.825 -1.985 1.00 0.00 N ATOM 103 CA TYR A 9 -11.514 -1.531 -3.121 1.00 0.00 C ATOM 104 C TYR A 9 -10.490 -1.806 -4.223 1.00 0.00 C ATOM 105 O TYR A 9 -10.293 -2.934 -4.632 1.00 0.00 O ATOM 106 CB TYR A 9 -12.610 -0.573 -3.610 1.00 0.00 C ATOM 107 CG TYR A 9 -13.641 -0.358 -2.517 1.00 0.00 C ATOM 108 CD1 TYR A 9 -13.994 -1.411 -1.660 1.00 0.00 C ATOM 109 CD2 TYR A 9 -14.242 0.899 -2.361 1.00 0.00 C ATOM 110 CE1 TYR A 9 -14.943 -1.207 -0.652 1.00 0.00 C ATOM 111 CE2 TYR A 9 -15.193 1.101 -1.351 1.00 0.00 C ATOM 112 CZ TYR A 9 -15.543 0.048 -0.496 1.00 0.00 C ATOM 113 OH TYR A 9 -16.481 0.247 0.497 1.00 0.00 O ATOM 0 H TYR A 9 -10.486 0.103 -2.206 1.00 0.00 H new ATOM 0 HA TYR A 9 -11.936 -2.492 -2.828 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -12.168 0.381 -3.897 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -13.091 -0.981 -4.499 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -13.533 -2.380 -1.778 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -13.972 1.712 -3.019 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -15.213 -2.019 0.007 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -15.656 2.069 -1.232 1.00 0.00 H new ATOM 0 HH TYR A 9 -16.797 1.174 0.468 1.00 0.00 H new ATOM 123 N ASN A 10 -9.830 -0.781 -4.694 1.00 0.00 N ATOM 124 CA ASN A 10 -8.800 -0.964 -5.760 1.00 0.00 C ATOM 125 C ASN A 10 -7.432 -0.452 -5.280 1.00 0.00 C ATOM 126 O ASN A 10 -6.401 -0.916 -5.729 1.00 0.00 O ATOM 127 CB ASN A 10 -9.301 -0.130 -6.941 1.00 0.00 C ATOM 128 CG ASN A 10 -10.114 -1.018 -7.888 1.00 0.00 C ATOM 129 OD1 ASN A 10 -9.563 -1.659 -8.760 1.00 0.00 O ATOM 130 ND2 ASN A 10 -11.411 -1.084 -7.751 1.00 0.00 N ATOM 0 H ASN A 10 -9.961 0.182 -4.384 1.00 0.00 H new ATOM 0 HA ASN A 10 -8.667 -2.013 -6.026 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -9.916 0.695 -6.582 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.457 0.310 -7.473 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -11.961 -1.674 -8.376 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -11.875 -0.546 -7.019 1.00 0.00 H new ATOM 137 N ASN A 11 -7.416 0.500 -4.371 1.00 0.00 N ATOM 138 CA ASN A 11 -6.119 1.050 -3.864 1.00 0.00 C ATOM 139 C ASN A 11 -6.387 2.082 -2.764 1.00 0.00 C ATOM 140 O ASN A 11 -6.434 3.275 -3.007 1.00 0.00 O ATOM 141 CB ASN A 11 -5.464 1.711 -5.080 1.00 0.00 C ATOM 142 CG ASN A 11 -4.127 2.349 -4.683 1.00 0.00 C ATOM 143 OD1 ASN A 11 -3.240 1.679 -4.191 1.00 0.00 O ATOM 144 ND2 ASN A 11 -3.946 3.628 -4.878 1.00 0.00 N ATOM 0 H ASN A 11 -8.250 0.919 -3.959 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.479 0.281 -3.432 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.303 0.970 -5.863 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.129 2.470 -5.492 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.061 4.063 -4.618 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.690 4.191 -5.291 1.00 0.00 H new ATOM 151 N GLY A 12 -6.562 1.625 -1.557 1.00 0.00 N ATOM 152 CA GLY A 12 -6.827 2.556 -0.424 1.00 0.00 C ATOM 153 C GLY A 12 -5.521 2.828 0.323 1.00 0.00 C ATOM 154 O GLY A 12 -5.376 2.480 1.479 1.00 0.00 O ATOM 0 H GLY A 12 -6.533 0.637 -1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.247 3.490 -0.797 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.563 2.123 0.253 1.00 0.00 H new ATOM 158 N CYS A 13 -4.570 3.447 -0.333 1.00 0.00 N ATOM 159 CA CYS A 13 -3.263 3.748 0.330 1.00 0.00 C ATOM 160 C CYS A 13 -2.938 5.241 0.211 1.00 0.00 C ATOM 161 O CYS A 13 -3.243 5.873 -0.785 1.00 0.00 O ATOM 162 CB CYS A 13 -2.223 2.917 -0.430 1.00 0.00 C ATOM 163 SG CYS A 13 -2.668 1.164 -0.360 1.00 0.00 S ATOM 0 H CYS A 13 -4.643 3.758 -1.302 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.281 3.507 1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.169 3.247 -1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.235 3.068 0.005 1.00 0.00 H new ATOM 168 N CYS A 14 -2.318 5.807 1.218 1.00 0.00 N ATOM 169 CA CYS A 14 -1.966 7.261 1.166 1.00 0.00 C ATOM 170 C CYS A 14 -0.857 7.505 0.132 1.00 0.00 C ATOM 171 O CYS A 14 -0.214 6.581 -0.334 1.00 0.00 O ATOM 172 CB CYS A 14 -1.478 7.612 2.576 1.00 0.00 C ATOM 173 SG CYS A 14 -0.011 6.632 2.982 1.00 0.00 S ATOM 0 H CYS A 14 -2.041 5.325 2.073 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.815 7.876 0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.244 8.675 2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.268 7.419 3.302 1.00 0.00 H new ATOM 178 N SER A 15 -0.634 8.745 -0.230 1.00 0.00 N ATOM 179 CA SER A 15 0.429 9.063 -1.236 1.00 0.00 C ATOM 180 C SER A 15 1.784 8.506 -0.781 1.00 0.00 C ATOM 181 O SER A 15 2.215 8.732 0.335 1.00 0.00 O ATOM 182 CB SER A 15 0.474 10.593 -1.306 1.00 0.00 C ATOM 183 OG SER A 15 0.353 11.008 -2.661 1.00 0.00 O ATOM 0 H SER A 15 -1.143 9.553 0.128 1.00 0.00 H new ATOM 0 HA SER A 15 0.215 8.617 -2.208 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.333 11.019 -0.710 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.410 10.960 -0.884 1.00 0.00 H new ATOM 0 HG SER A 15 0.380 11.987 -2.707 1.00 0.00 H new ATOM 189 N GLY A 16 2.456 7.779 -1.640 1.00 0.00 N ATOM 190 CA GLY A 16 3.783 7.202 -1.268 1.00 0.00 C ATOM 191 C GLY A 16 3.650 5.694 -1.011 1.00 0.00 C ATOM 192 O GLY A 16 4.596 4.948 -1.183 1.00 0.00 O ATOM 0 H GLY A 16 2.141 7.560 -2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.503 7.380 -2.067 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.167 7.698 -0.377 1.00 0.00 H new ATOM 196 N TYR A 17 2.489 5.239 -0.598 1.00 0.00 N ATOM 197 CA TYR A 17 2.308 3.777 -0.329 1.00 0.00 C ATOM 198 C TYR A 17 1.428 3.140 -1.412 1.00 0.00 C ATOM 199 O TYR A 17 0.403 3.678 -1.787 1.00 0.00 O ATOM 200 CB TYR A 17 1.624 3.700 1.040 1.00 0.00 C ATOM 201 CG TYR A 17 2.671 3.691 2.131 1.00 0.00 C ATOM 202 CD1 TYR A 17 3.401 4.853 2.414 1.00 0.00 C ATOM 203 CD2 TYR A 17 2.911 2.522 2.861 1.00 0.00 C ATOM 204 CE1 TYR A 17 4.368 4.843 3.426 1.00 0.00 C ATOM 205 CE2 TYR A 17 3.878 2.514 3.872 1.00 0.00 C ATOM 206 CZ TYR A 17 4.606 3.673 4.155 1.00 0.00 C ATOM 207 OH TYR A 17 5.556 3.664 5.156 1.00 0.00 O ATOM 0 H TYR A 17 1.663 5.815 -0.436 1.00 0.00 H new ATOM 0 HA TYR A 17 3.256 3.239 -0.337 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.955 4.550 1.172 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.012 2.800 1.102 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.218 5.756 1.851 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.350 1.625 2.644 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.931 5.739 3.644 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.062 1.611 4.435 1.00 0.00 H new ATOM 0 HH TYR A 17 5.966 4.552 5.226 1.00 0.00 H new ATOM 217 N VAL A 18 1.826 1.996 -1.917 1.00 0.00 N ATOM 218 CA VAL A 18 1.018 1.315 -2.981 1.00 0.00 C ATOM 219 C VAL A 18 0.241 0.129 -2.396 1.00 0.00 C ATOM 220 O VAL A 18 0.675 -0.508 -1.454 1.00 0.00 O ATOM 221 CB VAL A 18 2.030 0.827 -4.031 1.00 0.00 C ATOM 222 CG1 VAL A 18 2.764 2.026 -4.636 1.00 0.00 C ATOM 223 CG2 VAL A 18 3.051 -0.124 -3.387 1.00 0.00 C ATOM 0 H VAL A 18 2.675 1.504 -1.639 1.00 0.00 H new ATOM 0 HA VAL A 18 0.283 1.993 -3.416 1.00 0.00 H new ATOM 0 HB VAL A 18 1.492 0.293 -4.814 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.480 1.677 -5.380 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.043 2.692 -5.111 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.292 2.565 -3.849 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.761 -0.461 -4.142 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.586 0.399 -2.594 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.531 -0.985 -2.967 1.00 0.00 H new ATOM 233 N CYS A 19 -0.906 -0.169 -2.954 1.00 0.00 N ATOM 234 CA CYS A 19 -1.724 -1.314 -2.445 1.00 0.00 C ATOM 235 C CYS A 19 -1.111 -2.648 -2.893 1.00 0.00 C ATOM 236 O CYS A 19 -1.086 -2.965 -4.068 1.00 0.00 O ATOM 237 CB CYS A 19 -3.110 -1.118 -3.070 1.00 0.00 C ATOM 238 SG CYS A 19 -4.135 -2.579 -2.762 1.00 0.00 S ATOM 0 H CYS A 19 -1.313 0.333 -3.743 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.768 -1.339 -1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.587 -0.233 -2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.015 -0.949 -4.143 1.00 0.00 H new ATOM 243 N SER A 20 -0.624 -3.433 -1.963 1.00 0.00 N ATOM 244 CA SER A 20 -0.019 -4.752 -2.329 1.00 0.00 C ATOM 245 C SER A 20 -1.118 -5.804 -2.500 1.00 0.00 C ATOM 246 O SER A 20 -1.930 -6.011 -1.619 1.00 0.00 O ATOM 247 CB SER A 20 0.889 -5.121 -1.153 1.00 0.00 C ATOM 248 OG SER A 20 2.241 -5.155 -1.590 1.00 0.00 O ATOM 0 H SER A 20 -0.619 -3.217 -0.966 1.00 0.00 H new ATOM 0 HA SER A 20 0.532 -4.703 -3.268 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.774 -4.394 -0.349 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.602 -6.092 -0.749 1.00 0.00 H new ATOM 0 HG SER A 20 2.697 -5.921 -1.184 1.00 0.00 H new ATOM 254 N ARG A 21 -1.150 -6.471 -3.626 1.00 0.00 N ATOM 255 CA ARG A 21 -2.198 -7.516 -3.849 1.00 0.00 C ATOM 256 C ARG A 21 -1.798 -8.830 -3.164 1.00 0.00 C ATOM 257 O ARG A 21 -2.639 -9.652 -2.850 1.00 0.00 O ATOM 258 CB ARG A 21 -2.271 -7.706 -5.366 1.00 0.00 C ATOM 259 CG ARG A 21 -2.951 -6.491 -6.001 1.00 0.00 C ATOM 260 CD ARG A 21 -3.152 -6.740 -7.498 1.00 0.00 C ATOM 261 NE ARG A 21 -4.416 -6.025 -7.839 1.00 0.00 N ATOM 262 CZ ARG A 21 -5.498 -6.705 -8.115 1.00 0.00 C ATOM 263 NH1 ARG A 21 -5.898 -6.820 -9.355 1.00 0.00 N ATOM 264 NH2 ARG A 21 -6.182 -7.266 -7.152 1.00 0.00 N ATOM 0 H ARG A 21 -0.498 -6.338 -4.399 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.160 -7.219 -3.432 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.269 -7.831 -5.776 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.828 -8.613 -5.603 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.912 -6.307 -5.520 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.342 -5.600 -5.849 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.313 -6.357 -8.078 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.230 -7.805 -7.714 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.436 -5.005 -7.857 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.366 -6.379 -10.105 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.742 -7.350 -9.572 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.871 -7.173 -6.185 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.026 -7.796 -7.368 1.00 0.00 H new ATOM 278 N THR A 22 -0.522 -9.032 -2.930 1.00 0.00 N ATOM 279 CA THR A 22 -0.064 -10.291 -2.264 1.00 0.00 C ATOM 280 C THR A 22 -0.341 -10.223 -0.758 1.00 0.00 C ATOM 281 O THR A 22 -0.860 -11.155 -0.175 1.00 0.00 O ATOM 282 CB THR A 22 1.445 -10.363 -2.528 1.00 0.00 C ATOM 283 OG1 THR A 22 1.694 -10.198 -3.918 1.00 0.00 O ATOM 284 CG2 THR A 22 1.982 -11.718 -2.071 1.00 0.00 C ATOM 0 H THR A 22 0.222 -8.377 -3.172 1.00 0.00 H new ATOM 0 HA THR A 22 -0.584 -11.169 -2.646 1.00 0.00 H new ATOM 0 HB THR A 22 1.946 -9.570 -1.973 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.659 -10.242 -4.085 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.054 -11.767 -2.260 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.795 -11.842 -1.004 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.480 -12.513 -2.622 1.00 0.00 H new ATOM 292 N TRP A 23 0.002 -9.126 -0.127 1.00 0.00 N ATOM 293 CA TRP A 23 -0.243 -8.996 1.346 1.00 0.00 C ATOM 294 C TRP A 23 -1.546 -8.229 1.615 1.00 0.00 C ATOM 295 O TRP A 23 -1.972 -8.112 2.748 1.00 0.00 O ATOM 296 CB TRP A 23 0.943 -8.204 1.909 1.00 0.00 C ATOM 297 CG TRP A 23 2.231 -8.618 1.265 1.00 0.00 C ATOM 298 CD1 TRP A 23 3.147 -7.763 0.755 1.00 0.00 C ATOM 299 CD2 TRP A 23 2.764 -9.958 1.063 1.00 0.00 C ATOM 300 NE1 TRP A 23 4.205 -8.493 0.246 1.00 0.00 N ATOM 301 CE2 TRP A 23 4.015 -9.850 0.411 1.00 0.00 C ATOM 302 CE3 TRP A 23 2.285 -11.242 1.375 1.00 0.00 C ATOM 303 CZ2 TRP A 23 4.766 -10.979 0.083 1.00 0.00 C ATOM 304 CZ3 TRP A 23 3.038 -12.380 1.045 1.00 0.00 C ATOM 305 CH2 TRP A 23 4.276 -12.249 0.399 1.00 0.00 C ATOM 0 H TRP A 23 0.440 -8.316 -0.566 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.336 -9.977 1.811 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.780 -7.138 1.748 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.007 -8.358 2.986 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.065 -6.686 0.747 1.00 0.00 H new ATOM 0 HE1 TRP A 23 5.025 -8.079 -0.197 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.332 -11.354 1.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 5.720 -10.872 -0.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.662 -13.362 1.290 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.850 -13.128 0.146 1.00 0.00 H new ATOM 316 N LYS A 24 -2.174 -7.702 0.584 1.00 0.00 N ATOM 317 CA LYS A 24 -3.449 -6.935 0.759 1.00 0.00 C ATOM 318 C LYS A 24 -3.262 -5.733 1.704 1.00 0.00 C ATOM 319 O LYS A 24 -4.208 -5.273 2.316 1.00 0.00 O ATOM 320 CB LYS A 24 -4.455 -7.940 1.334 1.00 0.00 C ATOM 321 CG LYS A 24 -4.964 -8.851 0.213 1.00 0.00 C ATOM 322 CD LYS A 24 -6.094 -8.151 -0.548 1.00 0.00 C ATOM 323 CE LYS A 24 -7.379 -8.183 0.290 1.00 0.00 C ATOM 324 NZ LYS A 24 -7.982 -9.528 0.049 1.00 0.00 N ATOM 0 H LYS A 24 -1.851 -7.774 -0.381 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.792 -6.515 -0.187 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.984 -8.536 2.116 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.290 -7.412 1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.149 -9.094 -0.469 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.322 -9.792 0.630 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.815 -7.120 -0.765 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.261 -8.644 -1.506 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.161 -8.035 1.348 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.062 -7.388 -0.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.831 -9.427 -0.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.292 -10.136 -0.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.244 -9.959 0.958 1.00 0.00 H new ATOM 338 N TRP A 25 -2.060 -5.204 1.811 1.00 0.00 N ATOM 339 CA TRP A 25 -1.837 -4.018 2.698 1.00 0.00 C ATOM 340 C TRP A 25 -0.992 -2.965 1.960 1.00 0.00 C ATOM 341 O TRP A 25 -0.229 -3.281 1.070 1.00 0.00 O ATOM 342 CB TRP A 25 -1.161 -4.577 3.978 1.00 0.00 C ATOM 343 CG TRP A 25 0.333 -4.368 4.001 1.00 0.00 C ATOM 344 CD1 TRP A 25 0.967 -3.180 3.881 1.00 0.00 C ATOM 345 CD2 TRP A 25 1.383 -5.362 4.202 1.00 0.00 C ATOM 346 NE1 TRP A 25 2.331 -3.385 3.955 1.00 0.00 N ATOM 347 CE2 TRP A 25 2.638 -4.712 4.158 1.00 0.00 C ATOM 348 CE3 TRP A 25 1.367 -6.750 4.404 1.00 0.00 C ATOM 349 CZ2 TRP A 25 3.835 -5.414 4.309 1.00 0.00 C ATOM 350 CZ3 TRP A 25 2.569 -7.461 4.559 1.00 0.00 C ATOM 351 CH2 TRP A 25 3.800 -6.794 4.510 1.00 0.00 C ATOM 0 H TRP A 25 -1.230 -5.543 1.324 1.00 0.00 H new ATOM 0 HA TRP A 25 -2.758 -3.503 2.970 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -1.602 -4.098 4.852 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -1.373 -5.643 4.057 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.484 -2.223 3.748 1.00 0.00 H new ATOM 0 HE1 TRP A 25 3.026 -2.644 3.870 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.424 -7.276 4.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 4.780 -4.893 4.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.544 -8.529 4.717 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.720 -7.347 4.628 1.00 0.00 H new ATOM 362 N CYS A 26 -1.144 -1.712 2.316 1.00 0.00 N ATOM 363 CA CYS A 26 -0.372 -0.625 1.631 1.00 0.00 C ATOM 364 C CYS A 26 1.110 -0.684 2.020 1.00 0.00 C ATOM 365 O CYS A 26 1.479 -0.379 3.139 1.00 0.00 O ATOM 366 CB CYS A 26 -1.001 0.682 2.120 1.00 0.00 C ATOM 367 SG CYS A 26 -2.738 0.749 1.614 1.00 0.00 S ATOM 0 H CYS A 26 -1.772 -1.393 3.054 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.415 -0.720 0.546 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.925 0.750 3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.459 1.534 1.709 1.00 0.00 H new ATOM 372 N VAL A 27 1.960 -1.069 1.101 1.00 0.00 N ATOM 373 CA VAL A 27 3.424 -1.148 1.410 1.00 0.00 C ATOM 374 C VAL A 27 4.140 0.094 0.869 1.00 0.00 C ATOM 375 O VAL A 27 3.643 0.775 -0.010 1.00 0.00 O ATOM 376 CB VAL A 27 3.946 -2.414 0.710 1.00 0.00 C ATOM 377 CG1 VAL A 27 5.226 -2.887 1.407 1.00 0.00 C ATOM 378 CG2 VAL A 27 2.900 -3.532 0.778 1.00 0.00 C ATOM 0 H VAL A 27 1.705 -1.332 0.149 1.00 0.00 H new ATOM 0 HA VAL A 27 3.604 -1.190 2.484 1.00 0.00 H new ATOM 0 HB VAL A 27 4.150 -2.179 -0.335 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.599 -3.784 0.913 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.981 -2.103 1.353 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.010 -3.111 2.452 1.00 0.00 H new ATOM 0 HG21 VAL A 27 3.285 -4.421 0.278 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.685 -3.766 1.821 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.985 -3.205 0.284 1.00 0.00 H new ATOM 388 N LEU A 28 5.304 0.394 1.388 1.00 0.00 N ATOM 389 CA LEU A 28 6.056 1.594 0.907 1.00 0.00 C ATOM 390 C LEU A 28 6.664 1.330 -0.477 1.00 0.00 C ATOM 391 O LEU A 28 7.052 0.221 -0.795 1.00 0.00 O ATOM 392 CB LEU A 28 7.156 1.837 1.952 1.00 0.00 C ATOM 393 CG LEU A 28 8.156 0.670 1.958 1.00 0.00 C ATOM 394 CD1 LEU A 28 9.477 1.118 1.326 1.00 0.00 C ATOM 395 CD2 LEU A 28 8.411 0.223 3.400 1.00 0.00 C ATOM 0 H LEU A 28 5.766 -0.140 2.124 1.00 0.00 H new ATOM 0 HA LEU A 28 5.407 2.463 0.801 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.676 2.769 1.732 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.710 1.947 2.940 1.00 0.00 H new ATOM 0 HG LEU A 28 7.743 -0.160 1.385 1.00 0.00 H new ATOM 0 HD11 LEU A 28 10.183 0.288 1.332 1.00 0.00 H new ATOM 0 HD12 LEU A 28 9.299 1.436 0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.890 1.950 1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.120 -0.605 3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.821 1.055 3.972 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.473 -0.100 3.852 1.00 0.00 H new ATOM 407 N ALA A 29 6.749 2.347 -1.296 1.00 0.00 N ATOM 408 CA ALA A 29 7.332 2.174 -2.661 1.00 0.00 C ATOM 409 C ALA A 29 8.734 2.794 -2.711 1.00 0.00 C ATOM 410 O ALA A 29 8.908 3.975 -2.468 1.00 0.00 O ATOM 411 CB ALA A 29 6.376 2.912 -3.602 1.00 0.00 C ATOM 0 H ALA A 29 6.438 3.294 -1.077 1.00 0.00 H new ATOM 0 HA ALA A 29 7.437 1.125 -2.940 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.738 2.830 -4.627 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.382 2.469 -3.532 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.326 3.963 -3.318 1.00 0.00 H new ATOM 417 N GLY A 30 9.734 2.005 -3.017 1.00 0.00 N ATOM 418 CA GLY A 30 11.126 2.545 -3.077 1.00 0.00 C ATOM 419 C GLY A 30 12.067 1.486 -3.672 1.00 0.00 C ATOM 420 O GLY A 30 11.790 0.949 -4.728 1.00 0.00 O ATOM 0 H GLY A 30 9.646 1.011 -3.228 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.150 3.449 -3.685 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.462 2.824 -2.078 1.00 0.00 H new ATOM 424 N PRO A 31 13.154 1.214 -2.980 1.00 0.00 N ATOM 425 CA PRO A 31 13.456 1.895 -1.690 1.00 0.00 C ATOM 426 C PRO A 31 13.888 3.349 -1.927 1.00 0.00 C ATOM 427 O PRO A 31 14.264 3.726 -3.022 1.00 0.00 O ATOM 428 CB PRO A 31 14.604 1.074 -1.109 1.00 0.00 C ATOM 429 CG PRO A 31 15.261 0.433 -2.289 1.00 0.00 C ATOM 430 CD PRO A 31 14.199 0.246 -3.343 1.00 0.00 C ATOM 0 HA PRO A 31 12.593 1.945 -1.026 1.00 0.00 H new ATOM 0 HB2 PRO A 31 15.304 1.707 -0.563 1.00 0.00 H new ATOM 0 HB3 PRO A 31 14.237 0.325 -0.407 1.00 0.00 H new ATOM 0 HG2 PRO A 31 16.071 1.058 -2.665 1.00 0.00 H new ATOM 0 HG3 PRO A 31 15.701 -0.525 -2.011 1.00 0.00 H new ATOM 0 HD2 PRO A 31 14.591 0.439 -4.342 1.00 0.00 H new ATOM 0 HD3 PRO A 31 13.814 -0.774 -3.344 1.00 0.00 H new ATOM 438 N TRP A 32 13.833 4.166 -0.905 1.00 0.00 N ATOM 439 CA TRP A 32 14.235 5.600 -1.057 1.00 0.00 C ATOM 440 C TRP A 32 15.747 5.715 -1.294 1.00 0.00 C ATOM 441 O TRP A 32 16.127 6.398 -2.231 1.00 0.00 O ATOM 442 CB TRP A 32 13.844 6.271 0.265 1.00 0.00 C ATOM 443 CG TRP A 32 12.854 7.360 0.001 1.00 0.00 C ATOM 444 CD1 TRP A 32 11.532 7.173 -0.219 1.00 0.00 C ATOM 445 CD2 TRP A 32 13.082 8.797 -0.070 1.00 0.00 C ATOM 446 NE1 TRP A 32 10.935 8.404 -0.423 1.00 0.00 N ATOM 447 CE2 TRP A 32 11.850 9.436 -0.342 1.00 0.00 C ATOM 448 CE3 TRP A 32 14.229 9.598 0.071 1.00 0.00 C ATOM 449 CZ2 TRP A 32 11.757 10.822 -0.466 1.00 0.00 C ATOM 450 CZ3 TRP A 32 14.140 10.994 -0.054 1.00 0.00 C ATOM 451 CH2 TRP A 32 12.907 11.604 -0.323 1.00 0.00 C ATOM 452 OXT TRP A 32 16.496 5.122 -0.534 1.00 0.00 O ATOM 0 H TRP A 32 13.526 3.902 0.031 1.00 0.00 H new ATOM 0 HA TRP A 32 13.748 6.070 -1.911 1.00 0.00 H new ATOM 0 HB2 TRP A 32 13.417 5.535 0.946 1.00 0.00 H new ATOM 0 HB3 TRP A 32 14.729 6.680 0.752 1.00 0.00 H new ATOM 0 HD1 TRP A 32 11.026 6.219 -0.233 1.00 0.00 H new ATOM 0 HE1 TRP A 32 9.941 8.534 -0.610 1.00 0.00 H new ATOM 0 HE3 TRP A 32 15.184 9.137 0.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 10.804 11.287 -0.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 15.026 11.601 0.058 1.00 0.00 H new ATOM 0 HH2 TRP A 32 12.845 12.678 -0.420 1.00 0.00 H new TER 463 TRP A 32