USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 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 37 LYS NZ :NH3+ -173:sc= -0.945 (180deg=0) USER MOD Set 1.2: A 38 ASN : amide:sc= -7.75! K(o=-8.7!,f=-2) USER MOD Single : A 6 TYR OH : rot 180:sc= -0.755 USER MOD Single : A 9 THR OG1 : rot -19:sc= 0.256 USER MOD Single : A 10 ASN : amide:sc=-0.00309 X(o=-0.0031,f=-0.0031) USER MOD Single : A 13 LYS NZ :NH3+ 158:sc= -0.263! (180deg=-1.7) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 100:sc= 0.0325 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00275 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.278 K(o=-0.28,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.840 -5.543 -2.866 1.00 0.00 N ATOM 54 CA CYS A 5 10.641 -6.021 -3.644 1.00 0.00 C ATOM 55 C CYS A 5 11.036 -7.249 -4.459 1.00 0.00 C ATOM 56 O CYS A 5 12.138 -7.346 -4.965 1.00 0.00 O ATOM 57 CB CYS A 5 10.204 -4.872 -4.566 1.00 0.00 C ATOM 58 SG CYS A 5 8.623 -5.300 -5.351 1.00 0.00 S ATOM 0 HA CYS A 5 9.819 -6.299 -2.984 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.101 -3.950 -3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.964 -4.692 -5.327 1.00 0.00 H new ATOM 63 N TYR A 6 10.147 -8.195 -4.576 1.00 0.00 N ATOM 64 CA TYR A 6 10.467 -9.434 -5.346 1.00 0.00 C ATOM 65 C TYR A 6 9.257 -9.834 -6.190 1.00 0.00 C ATOM 66 O TYR A 6 8.172 -9.306 -6.014 1.00 0.00 O ATOM 67 CB TYR A 6 10.831 -10.492 -4.287 1.00 0.00 C ATOM 68 CG TYR A 6 9.626 -10.918 -3.496 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.821 -11.950 -3.972 1.00 0.00 C ATOM 70 CD2 TYR A 6 9.331 -10.299 -2.283 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.710 -12.365 -3.236 1.00 0.00 C ATOM 72 CE2 TYR A 6 8.216 -10.708 -1.540 1.00 0.00 C ATOM 73 CZ TYR A 6 7.404 -11.743 -2.019 1.00 0.00 C ATOM 74 OH TYR A 6 6.306 -12.153 -1.291 1.00 0.00 O ATOM 0 H TYR A 6 9.211 -8.166 -4.172 1.00 0.00 H new ATOM 0 HA TYR A 6 11.294 -9.306 -6.045 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.272 -11.361 -4.776 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.586 -10.088 -3.612 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.056 -12.429 -4.911 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.962 -9.504 -1.915 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.086 -13.166 -3.605 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.984 -10.227 -0.601 1.00 0.00 H new ATOM 0 HH TYR A 6 6.238 -11.619 -0.472 1.00 0.00 H new ATOM 84 N GLU A 7 9.425 -10.733 -7.121 1.00 0.00 N ATOM 85 CA GLU A 7 8.268 -11.111 -7.979 1.00 0.00 C ATOM 86 C GLU A 7 7.999 -12.610 -7.900 1.00 0.00 C ATOM 87 O GLU A 7 8.888 -13.407 -7.672 1.00 0.00 O ATOM 88 CB GLU A 7 8.700 -10.704 -9.393 1.00 0.00 C ATOM 89 CG GLU A 7 9.647 -11.723 -10.008 1.00 0.00 C ATOM 90 CD GLU A 7 10.359 -11.096 -11.208 1.00 0.00 C ATOM 91 OE1 GLU A 7 11.363 -10.435 -10.998 1.00 0.00 O ATOM 92 OE2 GLU A 7 9.890 -11.289 -12.317 1.00 0.00 O ATOM 0 H GLU A 7 10.301 -11.216 -7.323 1.00 0.00 H new ATOM 0 HA GLU A 7 7.343 -10.625 -7.671 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.819 -10.598 -10.026 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.187 -9.729 -9.358 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.377 -12.050 -9.268 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.093 -12.608 -10.322 1.00 0.00 H new ATOM 99 N GLY A 8 6.768 -12.990 -8.102 1.00 0.00 N ATOM 100 CA GLY A 8 6.417 -14.436 -8.059 1.00 0.00 C ATOM 101 C GLY A 8 4.941 -14.645 -7.702 1.00 0.00 C ATOM 102 O GLY A 8 4.057 -14.223 -8.422 1.00 0.00 O ATOM 0 H GLY A 8 5.989 -12.360 -8.295 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.626 -14.891 -9.027 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.045 -14.942 -7.326 1.00 0.00 H new ATOM 106 N THR A 9 4.666 -15.332 -6.618 1.00 0.00 N ATOM 107 CA THR A 9 3.255 -15.609 -6.247 1.00 0.00 C ATOM 108 C THR A 9 3.114 -15.847 -4.722 1.00 0.00 C ATOM 109 O THR A 9 2.210 -16.535 -4.288 1.00 0.00 O ATOM 110 CB THR A 9 2.976 -16.910 -6.980 1.00 0.00 C ATOM 111 OG1 THR A 9 3.165 -16.716 -8.374 1.00 0.00 O ATOM 112 CG2 THR A 9 1.544 -17.396 -6.716 1.00 0.00 C ATOM 0 H THR A 9 5.364 -15.710 -5.978 1.00 0.00 H new ATOM 0 HA THR A 9 2.582 -14.789 -6.498 1.00 0.00 H new ATOM 0 HB THR A 9 3.667 -17.669 -6.613 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.122 -15.759 -8.580 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.372 -18.329 -7.253 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.407 -17.562 -5.647 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.835 -16.643 -7.060 1.00 0.00 H new ATOM 120 N ASN A 10 4.015 -15.344 -3.905 1.00 0.00 N ATOM 121 CA ASN A 10 3.919 -15.629 -2.426 1.00 0.00 C ATOM 122 C ASN A 10 2.791 -14.866 -1.739 1.00 0.00 C ATOM 123 O ASN A 10 2.394 -15.189 -0.636 1.00 0.00 O ATOM 124 CB ASN A 10 5.272 -15.225 -1.860 1.00 0.00 C ATOM 125 CG ASN A 10 5.378 -15.690 -0.398 1.00 0.00 C ATOM 126 OD1 ASN A 10 5.588 -16.859 -0.145 1.00 0.00 O ATOM 127 ND2 ASN A 10 5.222 -14.833 0.585 1.00 0.00 N ATOM 0 H ASN A 10 4.801 -14.758 -4.188 1.00 0.00 H new ATOM 0 HA ASN A 10 3.684 -16.679 -2.253 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.073 -15.668 -2.452 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.394 -14.143 -1.918 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.278 -15.151 1.553 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.045 -13.849 0.381 1.00 0.00 H new ATOM 134 N CYS A 11 2.253 -13.897 -2.384 1.00 0.00 N ATOM 135 CA CYS A 11 1.114 -13.136 -1.789 1.00 0.00 C ATOM 136 C CYS A 11 -0.070 -13.206 -2.709 1.00 0.00 C ATOM 137 O CYS A 11 -0.936 -12.354 -2.702 1.00 0.00 O ATOM 138 CB CYS A 11 1.598 -11.695 -1.615 1.00 0.00 C ATOM 139 SG CYS A 11 2.653 -11.559 -0.144 1.00 0.00 S ATOM 0 H CYS A 11 2.545 -13.584 -3.310 1.00 0.00 H new ATOM 0 HA CYS A 11 0.804 -13.548 -0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.153 -11.381 -2.499 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.743 -11.026 -1.521 1.00 0.00 H new ATOM 144 N GLY A 12 -0.111 -14.219 -3.510 1.00 0.00 N ATOM 145 CA GLY A 12 -1.245 -14.338 -4.438 1.00 0.00 C ATOM 146 C GLY A 12 -1.106 -13.279 -5.531 1.00 0.00 C ATOM 147 O GLY A 12 -2.057 -12.933 -6.206 1.00 0.00 O ATOM 0 H GLY A 12 0.586 -14.962 -3.561 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.267 -15.334 -4.880 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.185 -14.206 -3.903 1.00 0.00 H new ATOM 151 N LYS A 13 0.074 -12.742 -5.686 1.00 0.00 N ATOM 152 CA LYS A 13 0.298 -11.681 -6.700 1.00 0.00 C ATOM 153 C LYS A 13 0.659 -12.274 -8.049 1.00 0.00 C ATOM 154 O LYS A 13 1.617 -11.897 -8.689 1.00 0.00 O ATOM 155 CB LYS A 13 1.427 -10.860 -6.127 1.00 0.00 C ATOM 156 CG LYS A 13 2.767 -11.582 -6.296 1.00 0.00 C ATOM 157 CD LYS A 13 3.791 -10.980 -5.344 1.00 0.00 C ATOM 158 CE LYS A 13 5.201 -11.258 -5.861 1.00 0.00 C ATOM 159 NZ LYS A 13 5.567 -12.567 -5.258 1.00 0.00 N ATOM 0 H LYS A 13 0.900 -12.999 -5.145 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.593 -11.082 -6.885 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.466 -9.891 -6.624 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.243 -10.669 -5.070 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.647 -12.646 -6.093 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.114 -11.491 -7.325 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.631 -9.905 -5.255 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.669 -11.404 -4.347 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.223 -11.303 -6.950 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.896 -10.474 -5.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.320 -13.010 -5.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.904 -12.419 -4.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.733 -13.188 -5.245 1.00 0.00 H new ATOM 173 N VAL A 14 -0.141 -13.180 -8.487 1.00 0.00 N ATOM 174 CA VAL A 14 0.093 -13.800 -9.823 1.00 0.00 C ATOM 175 C VAL A 14 -0.137 -12.725 -10.893 1.00 0.00 C ATOM 176 O VAL A 14 -1.250 -12.278 -11.096 1.00 0.00 O ATOM 177 CB VAL A 14 -0.947 -14.928 -9.925 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.057 -15.421 -11.375 1.00 0.00 C ATOM 179 CG2 VAL A 14 -0.538 -16.103 -9.025 1.00 0.00 C ATOM 0 H VAL A 14 -0.956 -13.529 -7.983 1.00 0.00 H new ATOM 0 HA VAL A 14 1.101 -14.192 -9.958 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.912 -14.537 -9.602 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.797 -16.219 -11.433 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.363 -14.596 -12.018 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.089 -15.798 -11.705 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.280 -16.897 -9.104 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.434 -16.482 -9.341 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.477 -15.765 -7.991 1.00 0.00 H new ATOM 189 N GLY A 15 0.895 -12.299 -11.579 1.00 0.00 N ATOM 190 CA GLY A 15 0.694 -11.245 -12.625 1.00 0.00 C ATOM 191 C GLY A 15 1.189 -9.887 -12.100 1.00 0.00 C ATOM 192 O GLY A 15 1.559 -9.022 -12.870 1.00 0.00 O ATOM 0 H GLY A 15 1.854 -12.628 -11.464 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.235 -11.513 -13.533 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.361 -11.180 -12.890 1.00 0.00 H new ATOM 196 N LYS A 16 1.228 -9.692 -10.798 1.00 0.00 N ATOM 197 CA LYS A 16 1.732 -8.393 -10.258 1.00 0.00 C ATOM 198 C LYS A 16 2.984 -8.664 -9.394 1.00 0.00 C ATOM 199 O LYS A 16 3.738 -9.567 -9.700 1.00 0.00 O ATOM 200 CB LYS A 16 0.589 -7.795 -9.450 1.00 0.00 C ATOM 201 CG LYS A 16 -0.680 -7.688 -10.311 1.00 0.00 C ATOM 202 CD LYS A 16 -1.829 -7.128 -9.463 1.00 0.00 C ATOM 203 CE LYS A 16 -2.404 -8.242 -8.585 1.00 0.00 C ATOM 204 NZ LYS A 16 -2.636 -7.608 -7.258 1.00 0.00 N ATOM 0 H LYS A 16 0.935 -10.372 -10.096 1.00 0.00 H new ATOM 0 HA LYS A 16 2.030 -7.694 -11.039 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.391 -8.414 -8.575 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.872 -6.808 -9.084 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.497 -7.040 -11.168 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.949 -8.668 -10.705 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.470 -6.308 -8.841 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.607 -6.721 -10.109 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.331 -8.634 -9.002 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.711 -9.080 -8.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.030 -8.311 -6.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.735 -7.250 -6.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.305 -6.819 -7.363 1.00 0.00 H new ATOM 218 N TYR A 17 3.246 -7.918 -8.330 1.00 0.00 N ATOM 219 CA TYR A 17 4.479 -8.214 -7.529 1.00 0.00 C ATOM 220 C TYR A 17 4.234 -7.909 -6.035 1.00 0.00 C ATOM 221 O TYR A 17 3.165 -7.444 -5.672 1.00 0.00 O ATOM 222 CB TYR A 17 5.567 -7.318 -8.106 1.00 0.00 C ATOM 223 CG TYR A 17 5.554 -7.386 -9.615 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.721 -6.560 -10.382 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.389 -8.300 -10.241 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.740 -6.665 -11.781 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.414 -8.407 -11.626 1.00 0.00 C ATOM 228 CZ TYR A 17 5.588 -7.588 -12.403 1.00 0.00 C ATOM 229 OH TYR A 17 5.608 -7.694 -13.779 1.00 0.00 O ATOM 0 H TYR A 17 2.674 -7.142 -7.996 1.00 0.00 H new ATOM 0 HA TYR A 17 4.764 -9.265 -7.587 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.412 -6.290 -7.780 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.542 -7.628 -7.729 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.069 -5.847 -9.899 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.027 -8.936 -9.645 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.100 -6.033 -12.378 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.070 -9.121 -12.102 1.00 0.00 H new ATOM 0 HH TYR A 17 6.253 -8.382 -14.045 1.00 0.00 H new ATOM 239 N CYS A 18 5.191 -8.169 -5.149 1.00 0.00 N ATOM 240 CA CYS A 18 4.941 -7.900 -3.701 1.00 0.00 C ATOM 241 C CYS A 18 6.156 -7.240 -3.055 1.00 0.00 C ATOM 242 O CYS A 18 7.254 -7.293 -3.568 1.00 0.00 O ATOM 243 CB CYS A 18 4.696 -9.285 -3.078 1.00 0.00 C ATOM 244 SG CYS A 18 3.066 -9.886 -3.564 1.00 0.00 S ATOM 0 H CYS A 18 6.111 -8.548 -5.373 1.00 0.00 H new ATOM 0 HA CYS A 18 4.100 -7.222 -3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.465 -9.984 -3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.763 -9.224 -1.992 1.00 0.00 H new ATOM 249 N CYS A 19 5.959 -6.624 -1.924 1.00 0.00 N ATOM 250 CA CYS A 19 7.078 -5.963 -1.221 1.00 0.00 C ATOM 251 C CYS A 19 7.066 -6.330 0.268 1.00 0.00 C ATOM 252 O CYS A 19 6.204 -5.900 1.027 1.00 0.00 O ATOM 253 CB CYS A 19 6.862 -4.461 -1.433 1.00 0.00 C ATOM 254 SG CYS A 19 5.114 -4.058 -1.235 1.00 0.00 S ATOM 0 H CYS A 19 5.056 -6.553 -1.455 1.00 0.00 H new ATOM 0 HA CYS A 19 8.049 -6.278 -1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.458 -3.894 -0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.200 -4.173 -2.428 1.00 0.00 H new ATOM 353 N CYS A 26 3.993 -8.583 3.477 1.00 0.00 N ATOM 354 CA CYS A 26 3.302 -9.044 2.224 1.00 0.00 C ATOM 355 C CYS A 26 2.404 -7.929 1.655 1.00 0.00 C ATOM 356 O CYS A 26 1.193 -8.012 1.725 1.00 0.00 O ATOM 357 CB CYS A 26 2.441 -10.256 2.640 1.00 0.00 C ATOM 358 SG CYS A 26 1.400 -10.771 1.242 1.00 0.00 S ATOM 0 HA CYS A 26 4.022 -9.303 1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.082 -11.080 2.953 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.817 -9.996 3.495 1.00 0.00 H new ATOM 363 N VAL A 27 2.977 -6.894 1.074 1.00 0.00 N ATOM 364 CA VAL A 27 2.116 -5.811 0.498 1.00 0.00 C ATOM 365 C VAL A 27 2.312 -5.804 -1.014 1.00 0.00 C ATOM 366 O VAL A 27 3.382 -5.533 -1.501 1.00 0.00 O ATOM 367 CB VAL A 27 2.623 -4.510 1.110 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.766 -3.355 0.593 1.00 0.00 C ATOM 369 CG2 VAL A 27 2.518 -4.586 2.636 1.00 0.00 C ATOM 0 H VAL A 27 3.983 -6.756 0.976 1.00 0.00 H new ATOM 0 HA VAL A 27 1.056 -5.950 0.709 1.00 0.00 H new ATOM 0 HB VAL A 27 3.665 -4.350 0.832 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.119 -2.418 1.024 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.840 -3.305 -0.493 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.727 -3.517 0.879 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.881 -3.655 3.072 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.477 -4.740 2.922 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.121 -5.417 3.001 1.00 0.00 H new ATOM 379 N CYS A 28 1.300 -6.152 -1.763 1.00 0.00 N ATOM 380 CA CYS A 28 1.487 -6.238 -3.242 1.00 0.00 C ATOM 381 C CYS A 28 0.645 -5.238 -4.024 1.00 0.00 C ATOM 382 O CYS A 28 -0.325 -4.688 -3.544 1.00 0.00 O ATOM 383 CB CYS A 28 1.045 -7.663 -3.574 1.00 0.00 C ATOM 384 SG CYS A 28 1.808 -8.817 -2.414 1.00 0.00 S ATOM 0 H CYS A 28 0.365 -6.377 -1.423 1.00 0.00 H new ATOM 0 HA CYS A 28 2.516 -6.006 -3.518 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.041 -7.740 -3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.331 -7.915 -4.595 1.00 0.00 H new ATOM 389 N TYR A 29 1.040 -5.016 -5.253 1.00 0.00 N ATOM 390 CA TYR A 29 0.320 -4.073 -6.136 1.00 0.00 C ATOM 391 C TYR A 29 0.469 -4.533 -7.579 1.00 0.00 C ATOM 392 O TYR A 29 1.172 -5.479 -7.852 1.00 0.00 O ATOM 393 CB TYR A 29 1.043 -2.763 -6.011 1.00 0.00 C ATOM 394 CG TYR A 29 0.955 -2.221 -4.630 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.824 -2.688 -3.660 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.039 -1.216 -4.342 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.782 -2.152 -2.376 1.00 0.00 C ATOM 398 CE2 TYR A 29 -0.017 -0.674 -3.062 1.00 0.00 C ATOM 399 CZ TYR A 29 0.858 -1.140 -2.071 1.00 0.00 C ATOM 400 OH TYR A 29 0.813 -0.605 -0.800 1.00 0.00 O ATOM 0 H TYR A 29 1.850 -5.463 -5.682 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.735 -4.006 -5.871 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.090 -2.897 -6.284 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.620 -2.044 -6.713 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.533 -3.467 -3.898 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.628 -0.856 -5.111 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.459 -2.514 -1.616 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.732 0.103 -2.833 1.00 0.00 H new ATOM 0 HH TYR A 29 1.292 0.250 -0.788 1.00 0.00 H new ATOM 410 N ASP A 30 -0.151 -3.860 -8.508 1.00 0.00 N ATOM 411 CA ASP A 30 0.002 -4.268 -9.928 1.00 0.00 C ATOM 412 C ASP A 30 1.297 -3.717 -10.540 1.00 0.00 C ATOM 413 O ASP A 30 2.002 -4.417 -11.242 1.00 0.00 O ATOM 414 CB ASP A 30 -1.234 -3.737 -10.641 1.00 0.00 C ATOM 415 CG ASP A 30 -1.086 -2.241 -10.940 1.00 0.00 C ATOM 416 OD1 ASP A 30 -0.905 -1.485 -10.002 1.00 0.00 O ATOM 417 OD2 ASP A 30 -1.156 -1.882 -12.104 1.00 0.00 O ATOM 0 H ASP A 30 -0.752 -3.052 -8.346 1.00 0.00 H new ATOM 0 HA ASP A 30 0.080 -5.351 -10.026 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.387 -4.285 -11.570 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.116 -3.904 -10.023 1.00 0.00 H new ATOM 422 N SER A 31 1.624 -2.480 -10.278 1.00 0.00 N ATOM 423 CA SER A 31 2.890 -1.913 -10.853 1.00 0.00 C ATOM 424 C SER A 31 4.067 -2.349 -9.982 1.00 0.00 C ATOM 425 O SER A 31 4.113 -1.995 -8.827 1.00 0.00 O ATOM 426 CB SER A 31 2.714 -0.403 -10.833 1.00 0.00 C ATOM 427 OG SER A 31 1.384 -0.079 -11.218 1.00 0.00 O ATOM 0 H SER A 31 1.081 -1.840 -9.699 1.00 0.00 H new ATOM 0 HA SER A 31 3.088 -2.260 -11.867 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.921 -0.015 -9.836 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.426 0.067 -11.512 1.00 0.00 H new ATOM 0 HG SER A 31 1.267 0.894 -11.204 1.00 0.00 H new ATOM 433 N LYS A 32 5.022 -3.112 -10.485 1.00 0.00 N ATOM 434 CA LYS A 32 6.158 -3.510 -9.592 1.00 0.00 C ATOM 435 C LYS A 32 6.685 -2.216 -8.949 1.00 0.00 C ATOM 436 O LYS A 32 7.042 -2.167 -7.787 1.00 0.00 O ATOM 437 CB LYS A 32 7.206 -4.217 -10.496 1.00 0.00 C ATOM 438 CG LYS A 32 8.044 -3.208 -11.296 1.00 0.00 C ATOM 439 CD LYS A 32 9.279 -3.928 -11.870 1.00 0.00 C ATOM 440 CE LYS A 32 8.816 -4.966 -12.914 1.00 0.00 C ATOM 441 NZ LYS A 32 9.199 -6.285 -12.337 1.00 0.00 N ATOM 0 H LYS A 32 5.061 -3.463 -11.442 1.00 0.00 H new ATOM 0 HA LYS A 32 5.885 -4.197 -8.791 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.865 -4.828 -9.879 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.696 -4.892 -11.184 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.449 -2.779 -12.102 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.353 -2.383 -10.655 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.955 -3.207 -12.330 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.833 -4.420 -11.071 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.741 -4.905 -13.082 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.299 -4.801 -13.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.917 -7.044 -12.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.229 -6.316 -12.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.719 -6.417 -11.424 1.00 0.00 H new ATOM 455 N ALA A 33 6.666 -1.142 -9.700 1.00 0.00 N ATOM 456 CA ALA A 33 7.076 0.158 -9.148 1.00 0.00 C ATOM 457 C ALA A 33 6.190 0.489 -7.955 1.00 0.00 C ATOM 458 O ALA A 33 6.677 0.884 -6.931 1.00 0.00 O ATOM 459 CB ALA A 33 6.840 1.165 -10.273 1.00 0.00 C ATOM 0 H ALA A 33 6.379 -1.124 -10.679 1.00 0.00 H new ATOM 0 HA ALA A 33 8.113 0.166 -8.813 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.124 2.162 -9.935 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.442 0.891 -11.139 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.785 1.162 -10.549 1.00 0.00 H new ATOM 465 N ILE A 34 4.882 0.321 -8.061 1.00 0.00 N ATOM 466 CA ILE A 34 4.027 0.626 -6.901 1.00 0.00 C ATOM 467 C ILE A 34 4.468 -0.216 -5.718 1.00 0.00 C ATOM 468 O ILE A 34 4.310 0.146 -4.573 1.00 0.00 O ATOM 469 CB ILE A 34 2.641 0.307 -7.374 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.145 1.463 -8.242 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.707 0.142 -6.179 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.632 1.381 -8.340 1.00 0.00 C ATOM 0 H ILE A 34 4.395 -0.009 -8.894 1.00 0.00 H new ATOM 0 HA ILE A 34 4.084 1.659 -6.558 1.00 0.00 H new ATOM 0 HB ILE A 34 2.654 -0.621 -7.946 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.445 2.417 -7.809 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.592 1.409 -9.235 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.702 -0.090 -6.532 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.066 -0.670 -5.546 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.685 1.068 -5.604 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.262 2.200 -8.957 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.348 0.430 -8.791 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.198 1.454 -7.343 1.00 0.00 H new ATOM 484 N CYS A 35 5.057 -1.324 -6.006 1.00 0.00 N ATOM 485 CA CYS A 35 5.569 -2.194 -4.902 1.00 0.00 C ATOM 486 C CYS A 35 6.586 -1.362 -4.140 1.00 0.00 C ATOM 487 O CYS A 35 6.366 -0.988 -3.019 1.00 0.00 O ATOM 488 CB CYS A 35 6.256 -3.406 -5.551 1.00 0.00 C ATOM 489 SG CYS A 35 7.213 -4.299 -4.295 1.00 0.00 S ATOM 0 H CYS A 35 5.213 -1.677 -6.950 1.00 0.00 H new ATOM 0 HA CYS A 35 4.782 -2.540 -4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.511 -4.067 -5.994 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.911 -3.078 -6.358 1.00 0.00 H new ATOM 494 N ASN A 36 7.682 -1.026 -4.753 1.00 0.00 N ATOM 495 CA ASN A 36 8.680 -0.165 -4.036 1.00 0.00 C ATOM 496 C ASN A 36 8.019 1.140 -3.528 1.00 0.00 C ATOM 497 O ASN A 36 8.113 1.492 -2.369 1.00 0.00 O ATOM 498 CB ASN A 36 9.755 0.160 -5.087 1.00 0.00 C ATOM 499 CG ASN A 36 10.567 -1.104 -5.389 1.00 0.00 C ATOM 500 OD1 ASN A 36 10.011 -2.122 -5.749 1.00 0.00 O ATOM 501 ND2 ASN A 36 11.866 -1.086 -5.255 1.00 0.00 N ATOM 0 H ASN A 36 7.935 -1.300 -5.702 1.00 0.00 H new ATOM 0 HA ASN A 36 9.092 -0.669 -3.162 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.288 0.532 -5.999 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.412 0.949 -4.720 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.411 -1.925 -5.453 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.336 -0.233 -4.953 1.00 0.00 H new ATOM 508 N LYS A 37 7.395 1.864 -4.413 1.00 0.00 N ATOM 509 CA LYS A 37 6.751 3.175 -4.077 1.00 0.00 C ATOM 510 C LYS A 37 5.588 3.101 -3.066 1.00 0.00 C ATOM 511 O LYS A 37 5.734 3.446 -1.911 1.00 0.00 O ATOM 512 CB LYS A 37 6.228 3.683 -5.419 1.00 0.00 C ATOM 513 CG LYS A 37 5.874 5.176 -5.324 1.00 0.00 C ATOM 514 CD LYS A 37 4.543 5.357 -4.582 1.00 0.00 C ATOM 515 CE LYS A 37 3.868 6.662 -5.033 1.00 0.00 C ATOM 516 NZ LYS A 37 2.657 6.230 -5.784 1.00 0.00 N ATOM 0 H LYS A 37 7.299 1.595 -5.392 1.00 0.00 H new ATOM 0 HA LYS A 37 7.480 3.820 -3.587 1.00 0.00 H new ATOM 0 HB2 LYS A 37 6.981 3.529 -6.192 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.348 3.112 -5.714 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.666 5.713 -4.802 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.803 5.605 -6.323 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.887 4.510 -4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.716 5.380 -3.506 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.601 7.284 -4.179 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.533 7.253 -5.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.208 7.058 -6.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.930 5.551 -6.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.986 5.779 -5.130 1.00 0.00 H new ATOM 530 N ASN A 38 4.416 2.715 -3.520 1.00 0.00 N ATOM 531 CA ASN A 38 3.220 2.679 -2.659 1.00 0.00 C ATOM 532 C ASN A 38 3.380 1.763 -1.473 1.00 0.00 C ATOM 533 O ASN A 38 2.769 1.957 -0.441 1.00 0.00 O ATOM 534 CB ASN A 38 2.162 2.167 -3.590 1.00 0.00 C ATOM 535 CG ASN A 38 1.675 3.298 -4.486 1.00 0.00 C ATOM 536 OD1 ASN A 38 0.913 4.146 -4.066 1.00 0.00 O ATOM 537 ND2 ASN A 38 2.129 3.371 -5.699 1.00 0.00 N ATOM 0 H ASN A 38 4.250 2.418 -4.481 1.00 0.00 H new ATOM 0 HA ASN A 38 2.997 3.651 -2.220 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.561 1.355 -4.198 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.329 1.758 -3.019 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.846 4.142 -6.304 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.769 2.657 -6.048 1.00 0.00 H new ATOM 544 N CYS A 39 4.172 0.758 -1.612 1.00 0.00 N ATOM 545 CA CYS A 39 4.337 -0.193 -0.460 1.00 0.00 C ATOM 546 C CYS A 39 4.653 0.554 0.842 1.00 0.00 C ATOM 547 O CYS A 39 4.377 0.071 1.922 1.00 0.00 O ATOM 548 CB CYS A 39 5.497 -1.101 -0.814 1.00 0.00 C ATOM 549 SG CYS A 39 4.967 -2.246 -2.110 1.00 0.00 S ATOM 0 H CYS A 39 4.712 0.540 -2.450 1.00 0.00 H new ATOM 0 HA CYS A 39 3.414 -0.750 -0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.347 -0.511 -1.156 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.826 -1.653 0.066 1.00 0.00 H new