USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 221 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 20 THR OG1 : rot -6:sc= -1.41! USER MOD Set 1.2: A 29 ASN : amide:sc= -12.8! C(o=-14!,f=-7.3!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -0.552! C(o=-0.48!,f=-17!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ -177:sc= 0.0701! (180deg=-0.00949!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -136:sc= 0.314! (180deg=-1.28!) USER MOD Single : A 23 ASN : amide:sc= -3.23! C(o=-3.2!,f=-4.1!) USER MOD Single : A 27 LYS NZ :NH3+ -134:sc= 0.242! (180deg=-2.07!) USER MOD Single : A 32 LYS NZ :NH3+ -175:sc= -1.37! (180deg=-1.64!) USER MOD Single : A 33 LYS NZ :NH3+ 154:sc= -1.77! (180deg=-4.34!) USER MOD ----------------------------------------------------------------- ATOM 37 N GLY A 4 4.353 7.836 -1.451 1.00 0.32 N ATOM 38 CA GLY A 4 3.914 6.834 -0.474 1.00 0.29 C ATOM 39 C GLY A 4 3.401 5.573 -1.159 1.00 0.22 C ATOM 40 O GLY A 4 3.651 4.463 -0.700 1.00 0.22 O ATOM 0 HA2 GLY A 4 4.744 6.579 0.185 1.00 0.29 H new ATOM 0 HA3 GLY A 4 3.127 7.255 0.152 1.00 0.29 H new ATOM 44 N CYS A 5 2.681 5.751 -2.263 1.00 0.23 N ATOM 45 CA CYS A 5 2.141 4.618 -3.002 1.00 0.23 C ATOM 46 C CYS A 5 3.251 3.659 -3.423 1.00 0.22 C ATOM 47 O CYS A 5 3.008 2.473 -3.619 1.00 0.27 O ATOM 48 CB CYS A 5 1.385 5.112 -4.238 1.00 0.29 C ATOM 49 SG CYS A 5 0.220 6.416 -3.759 1.00 0.29 S ATOM 0 H CYS A 5 2.460 6.663 -2.662 1.00 0.23 H new ATOM 0 HA CYS A 5 1.454 4.081 -2.347 1.00 0.23 H new ATOM 0 HB2 CYS A 5 2.088 5.493 -4.978 1.00 0.29 H new ATOM 0 HB3 CYS A 5 0.849 4.285 -4.703 1.00 0.29 H new ATOM 54 N ALA A 6 4.470 4.177 -3.534 1.00 0.23 N ATOM 55 CA ALA A 6 5.619 3.349 -3.899 1.00 0.26 C ATOM 56 C ALA A 6 6.197 2.716 -2.637 1.00 0.23 C ATOM 57 O ALA A 6 6.543 1.529 -2.608 1.00 0.29 O ATOM 58 CB ALA A 6 6.686 4.200 -4.595 1.00 0.32 C ATOM 0 H ALA A 6 4.689 5.161 -3.378 1.00 0.23 H new ATOM 0 HA ALA A 6 5.299 2.567 -4.588 1.00 0.26 H new ATOM 0 HB1 ALA A 6 7.536 3.572 -4.861 1.00 0.32 H new ATOM 0 HB2 ALA A 6 6.266 4.644 -5.498 1.00 0.32 H new ATOM 0 HB3 ALA A 6 7.017 4.991 -3.922 1.00 0.32 H new ATOM 64 N GLU A 7 6.270 3.515 -1.582 1.00 0.22 N ATOM 65 CA GLU A 7 6.775 3.033 -0.303 1.00 0.24 C ATOM 66 C GLU A 7 5.759 2.083 0.327 1.00 0.26 C ATOM 67 O GLU A 7 6.119 1.054 0.894 1.00 0.36 O ATOM 68 CB GLU A 7 7.032 4.210 0.643 1.00 0.29 C ATOM 69 CG GLU A 7 8.167 5.075 0.088 1.00 0.33 C ATOM 70 CD GLU A 7 7.619 6.069 -0.927 1.00 0.35 C ATOM 71 OE1 GLU A 7 7.019 7.045 -0.506 1.00 0.42 O ATOM 72 OE2 GLU A 7 7.803 5.839 -2.109 1.00 0.46 O ATOM 0 H GLU A 7 5.988 4.495 -1.585 1.00 0.22 H new ATOM 0 HA GLU A 7 7.712 2.503 -0.472 1.00 0.24 H new ATOM 0 HB2 GLU A 7 6.126 4.807 0.752 1.00 0.29 H new ATOM 0 HB3 GLU A 7 7.293 3.842 1.635 1.00 0.29 H new ATOM 0 HG2 GLU A 7 8.659 5.608 0.901 1.00 0.33 H new ATOM 0 HG3 GLU A 7 8.921 4.443 -0.381 1.00 0.33 H new ATOM 79 N CYS A 8 4.484 2.442 0.220 1.00 0.23 N ATOM 80 CA CYS A 8 3.408 1.630 0.779 1.00 0.27 C ATOM 81 C CYS A 8 3.651 0.143 0.530 1.00 0.30 C ATOM 82 O CYS A 8 3.709 -0.646 1.475 1.00 0.38 O ATOM 83 CB CYS A 8 2.060 2.068 0.206 1.00 0.28 C ATOM 84 SG CYS A 8 1.000 2.547 1.579 1.00 0.38 S ATOM 0 H CYS A 8 4.170 3.291 -0.249 1.00 0.23 H new ATOM 0 HA CYS A 8 3.391 1.783 1.858 1.00 0.27 H new ATOM 0 HB2 CYS A 8 2.192 2.903 -0.483 1.00 0.28 H new ATOM 0 HB3 CYS A 8 1.605 1.256 -0.361 1.00 0.28 H new ATOM 89 N PRO A 9 3.827 -0.253 -0.707 1.00 0.28 N ATOM 90 CA PRO A 9 4.111 -1.671 -1.045 1.00 0.34 C ATOM 91 C PRO A 9 5.489 -2.072 -0.522 1.00 0.35 C ATOM 92 O PRO A 9 5.654 -3.144 0.063 1.00 0.43 O ATOM 93 CB PRO A 9 4.046 -1.725 -2.575 1.00 0.37 C ATOM 94 CG PRO A 9 4.217 -0.317 -3.044 1.00 0.34 C ATOM 95 CD PRO A 9 3.769 0.598 -1.902 1.00 0.28 C ATOM 0 HA PRO A 9 3.404 -2.366 -0.592 1.00 0.34 H new ATOM 0 HB2 PRO A 9 4.829 -2.368 -2.976 1.00 0.37 H new ATOM 0 HB3 PRO A 9 3.094 -2.135 -2.911 1.00 0.37 H new ATOM 0 HG2 PRO A 9 5.257 -0.123 -3.307 1.00 0.34 H new ATOM 0 HG3 PRO A 9 3.622 -0.135 -3.939 1.00 0.34 H new ATOM 0 HD2 PRO A 9 4.425 1.463 -1.806 1.00 0.28 H new ATOM 0 HD3 PRO A 9 2.762 0.979 -2.070 1.00 0.28 H new ATOM 103 N MET A 10 6.473 -1.184 -0.700 1.00 0.34 N ATOM 104 CA MET A 10 7.818 -1.452 -0.205 1.00 0.39 C ATOM 105 C MET A 10 7.765 -1.675 1.310 1.00 0.38 C ATOM 106 O MET A 10 8.460 -2.534 1.848 1.00 0.45 O ATOM 107 CB MET A 10 8.746 -0.278 -0.541 1.00 0.46 C ATOM 108 CG MET A 10 9.243 -0.398 -1.988 1.00 0.61 C ATOM 109 SD MET A 10 11.024 -0.061 -2.033 1.00 1.33 S ATOM 110 CE MET A 10 11.333 -0.560 -3.746 1.00 2.06 C ATOM 0 H MET A 10 6.362 -0.289 -1.176 1.00 0.34 H new ATOM 0 HA MET A 10 8.211 -2.348 -0.685 1.00 0.39 H new ATOM 0 HB2 MET A 10 8.216 0.665 -0.407 1.00 0.46 H new ATOM 0 HB3 MET A 10 9.594 -0.267 0.144 1.00 0.46 H new ATOM 0 HG2 MET A 10 9.039 -1.397 -2.374 1.00 0.61 H new ATOM 0 HG3 MET A 10 8.711 0.306 -2.628 1.00 0.61 H new ATOM 0 HE1 MET A 10 12.390 -0.427 -3.979 1.00 2.06 H new ATOM 0 HE2 MET A 10 11.062 -1.608 -3.874 1.00 2.06 H new ATOM 0 HE3 MET A 10 10.734 0.055 -4.418 1.00 2.06 H new ATOM 120 N HIS A 11 6.909 -0.906 1.980 1.00 0.38 N ATOM 121 CA HIS A 11 6.737 -1.028 3.429 1.00 0.41 C ATOM 122 C HIS A 11 5.816 -2.205 3.763 1.00 0.35 C ATOM 123 O HIS A 11 5.361 -2.347 4.904 1.00 0.41 O ATOM 124 CB HIS A 11 6.147 0.267 4.000 1.00 0.51 C ATOM 125 CG HIS A 11 6.816 0.595 5.309 1.00 0.73 C ATOM 126 ND1 HIS A 11 7.026 -0.358 6.297 1.00 0.88 N ATOM 127 CD2 HIS A 11 7.326 1.767 5.806 1.00 1.25 C ATOM 128 CE1 HIS A 11 7.636 0.255 7.329 1.00 1.05 C ATOM 129 NE2 HIS A 11 7.842 1.552 7.081 1.00 1.31 N ATOM 0 H HIS A 11 6.324 -0.193 1.545 1.00 0.38 H new ATOM 0 HA HIS A 11 7.714 -1.207 3.878 1.00 0.41 H new ATOM 0 HB2 HIS A 11 6.288 1.085 3.293 1.00 0.51 H new ATOM 0 HB3 HIS A 11 5.073 0.155 4.147 1.00 0.51 H new ATOM 0 HD2 HIS A 11 7.327 2.714 5.287 1.00 1.25 H new ATOM 0 HE1 HIS A 11 7.923 -0.240 8.245 1.00 1.05 H new ATOM 0 HE2 HIS A 11 8.283 2.237 7.694 1.00 1.31 H new ATOM 137 N CYS A 12 5.563 -3.056 2.772 1.00 0.30 N ATOM 138 CA CYS A 12 4.708 -4.227 2.974 1.00 0.28 C ATOM 139 C CYS A 12 5.577 -5.446 3.264 1.00 0.27 C ATOM 140 O CYS A 12 6.685 -5.570 2.747 1.00 0.29 O ATOM 141 CB CYS A 12 3.832 -4.490 1.751 1.00 0.28 C ATOM 142 SG CYS A 12 2.134 -4.809 2.297 1.00 0.29 S ATOM 0 H CYS A 12 5.934 -2.960 1.827 1.00 0.30 H new ATOM 0 HA CYS A 12 4.051 -4.033 3.822 1.00 0.28 H new ATOM 0 HB2 CYS A 12 3.856 -3.632 1.079 1.00 0.28 H new ATOM 0 HB3 CYS A 12 4.214 -5.344 1.191 1.00 0.28 H new ATOM 147 N LYS A 13 5.088 -6.309 4.139 1.00 0.31 N ATOM 148 CA LYS A 13 5.845 -7.488 4.554 1.00 0.36 C ATOM 149 C LYS A 13 5.422 -8.757 3.798 1.00 0.37 C ATOM 150 O LYS A 13 4.245 -8.966 3.499 1.00 0.37 O ATOM 151 CB LYS A 13 5.671 -7.675 6.065 1.00 0.46 C ATOM 152 CG LYS A 13 6.590 -6.696 6.818 1.00 0.49 C ATOM 153 CD LYS A 13 5.963 -5.288 6.855 1.00 0.46 C ATOM 154 CE LYS A 13 7.064 -4.221 6.771 1.00 0.61 C ATOM 155 NZ LYS A 13 6.452 -2.858 6.864 1.00 0.54 N ATOM 0 H LYS A 13 4.172 -6.219 4.578 1.00 0.31 H new ATOM 0 HA LYS A 13 6.895 -7.325 4.311 1.00 0.36 H new ATOM 0 HB2 LYS A 13 4.632 -7.502 6.345 1.00 0.46 H new ATOM 0 HB3 LYS A 13 5.910 -8.701 6.344 1.00 0.46 H new ATOM 0 HG2 LYS A 13 6.757 -7.053 7.834 1.00 0.49 H new ATOM 0 HG3 LYS A 13 7.564 -6.654 6.331 1.00 0.49 H new ATOM 0 HD2 LYS A 13 5.266 -5.169 6.025 1.00 0.46 H new ATOM 0 HD3 LYS A 13 5.390 -5.160 7.773 1.00 0.46 H new ATOM 0 HE2 LYS A 13 7.784 -4.363 7.577 1.00 0.61 H new ATOM 0 HE3 LYS A 13 7.611 -4.322 5.834 1.00 0.61 H new ATOM 0 HZ1 LYS A 13 7.193 -2.137 6.756 1.00 0.54 H new ATOM 0 HZ2 LYS A 13 5.744 -2.743 6.111 1.00 0.54 H new ATOM 0 HZ3 LYS A 13 5.993 -2.746 7.790 1.00 0.54 H new ATOM 169 N GLY A 14 6.422 -9.591 3.487 1.00 0.42 N ATOM 170 CA GLY A 14 6.216 -10.847 2.753 1.00 0.46 C ATOM 171 C GLY A 14 4.935 -11.571 3.164 1.00 0.47 C ATOM 172 O GLY A 14 4.556 -11.574 4.334 1.00 0.50 O ATOM 0 H GLY A 14 7.395 -9.415 3.736 1.00 0.42 H new ATOM 0 HA2 GLY A 14 6.181 -10.636 1.684 1.00 0.46 H new ATOM 0 HA3 GLY A 14 7.069 -11.504 2.921 1.00 0.46 H new ATOM 176 N LYS A 15 4.282 -12.175 2.166 1.00 0.49 N ATOM 177 CA LYS A 15 3.029 -12.921 2.354 1.00 0.53 C ATOM 178 C LYS A 15 1.820 -11.983 2.348 1.00 0.45 C ATOM 179 O LYS A 15 0.685 -12.428 2.175 1.00 0.50 O ATOM 180 CB LYS A 15 3.044 -13.755 3.650 1.00 0.63 C ATOM 181 CG LYS A 15 4.148 -14.817 3.577 1.00 0.80 C ATOM 182 CD LYS A 15 5.210 -14.558 4.659 1.00 1.05 C ATOM 183 CE LYS A 15 5.069 -15.584 5.788 1.00 1.13 C ATOM 184 NZ LYS A 15 5.665 -15.027 7.040 1.00 1.74 N ATOM 0 H LYS A 15 4.608 -12.161 1.199 1.00 0.49 H new ATOM 0 HA LYS A 15 2.944 -13.608 1.512 1.00 0.53 H new ATOM 0 HB2 LYS A 15 3.210 -13.105 4.509 1.00 0.63 H new ATOM 0 HB3 LYS A 15 2.076 -14.234 3.795 1.00 0.63 H new ATOM 0 HG2 LYS A 15 3.717 -15.809 3.711 1.00 0.80 H new ATOM 0 HG3 LYS A 15 4.612 -14.802 2.591 1.00 0.80 H new ATOM 0 HD2 LYS A 15 6.207 -14.619 4.223 1.00 1.05 H new ATOM 0 HD3 LYS A 15 5.097 -13.549 5.057 1.00 1.05 H new ATOM 0 HE2 LYS A 15 4.018 -15.824 5.948 1.00 1.13 H new ATOM 0 HE3 LYS A 15 5.570 -16.513 5.515 1.00 1.13 H new ATOM 0 HZ1 LYS A 15 5.571 -15.722 7.808 1.00 1.74 H new ATOM 0 HZ2 LYS A 15 6.672 -14.819 6.883 1.00 1.74 H new ATOM 0 HZ3 LYS A 15 5.168 -14.152 7.302 1.00 1.74 H new ATOM 198 N MET A 16 2.060 -10.687 2.525 1.00 0.37 N ATOM 199 CA MET A 16 0.971 -9.712 2.522 1.00 0.34 C ATOM 200 C MET A 16 1.396 -8.432 1.798 1.00 0.29 C ATOM 201 O MET A 16 2.068 -7.581 2.380 1.00 0.35 O ATOM 202 CB MET A 16 0.566 -9.386 3.968 1.00 0.45 C ATOM 203 CG MET A 16 -0.132 -10.599 4.599 1.00 0.57 C ATOM 204 SD MET A 16 -1.323 -10.027 5.839 1.00 1.02 S ATOM 205 CE MET A 16 -2.041 -11.641 6.244 1.00 1.51 C ATOM 0 H MET A 16 2.988 -10.289 2.671 1.00 0.37 H new ATOM 0 HA MET A 16 0.119 -10.140 1.994 1.00 0.34 H new ATOM 0 HB2 MET A 16 1.448 -9.118 4.551 1.00 0.45 H new ATOM 0 HB3 MET A 16 -0.100 -8.523 3.983 1.00 0.45 H new ATOM 0 HG2 MET A 16 -0.641 -11.181 3.830 1.00 0.57 H new ATOM 0 HG3 MET A 16 0.604 -11.257 5.061 1.00 0.57 H new ATOM 0 HE1 MET A 16 -2.812 -11.516 7.004 1.00 1.51 H new ATOM 0 HE2 MET A 16 -2.482 -12.078 5.348 1.00 1.51 H new ATOM 0 HE3 MET A 16 -1.261 -12.301 6.624 1.00 1.51 H new ATOM 215 N ALA A 17 1.003 -8.292 0.528 1.00 0.26 N ATOM 216 CA ALA A 17 1.366 -7.096 -0.236 1.00 0.28 C ATOM 217 C ALA A 17 0.200 -6.574 -1.066 1.00 0.26 C ATOM 218 O ALA A 17 -0.312 -7.247 -1.960 1.00 0.31 O ATOM 219 CB ALA A 17 2.556 -7.383 -1.144 1.00 0.41 C ATOM 0 H ALA A 17 0.445 -8.976 0.017 1.00 0.26 H new ATOM 0 HA ALA A 17 1.637 -6.325 0.485 1.00 0.28 H new ATOM 0 HB1 ALA A 17 2.812 -6.483 -1.704 1.00 0.41 H new ATOM 0 HB2 ALA A 17 3.410 -7.689 -0.539 1.00 0.41 H new ATOM 0 HB3 ALA A 17 2.299 -8.182 -1.839 1.00 0.41 H new ATOM 225 N LYS A 18 -0.202 -5.360 -0.733 1.00 0.22 N ATOM 226 CA LYS A 18 -1.312 -4.687 -1.399 1.00 0.23 C ATOM 227 C LYS A 18 -1.286 -3.180 -1.112 1.00 0.22 C ATOM 228 O LYS A 18 -1.820 -2.719 -0.095 1.00 0.25 O ATOM 229 CB LYS A 18 -2.644 -5.305 -0.952 1.00 0.28 C ATOM 230 CG LYS A 18 -2.456 -6.150 0.321 1.00 0.28 C ATOM 231 CD LYS A 18 -1.866 -5.312 1.462 1.00 0.28 C ATOM 232 CE LYS A 18 -1.018 -6.202 2.371 1.00 0.31 C ATOM 233 NZ LYS A 18 -1.112 -5.705 3.776 1.00 0.43 N ATOM 0 H LYS A 18 0.231 -4.809 0.008 1.00 0.22 H new ATOM 0 HA LYS A 18 -1.208 -4.823 -2.475 1.00 0.23 H new ATOM 0 HB2 LYS A 18 -3.372 -4.515 -0.765 1.00 0.28 H new ATOM 0 HB3 LYS A 18 -3.047 -5.928 -1.751 1.00 0.28 H new ATOM 0 HG2 LYS A 18 -3.415 -6.565 0.630 1.00 0.28 H new ATOM 0 HG3 LYS A 18 -1.798 -6.992 0.107 1.00 0.28 H new ATOM 0 HD2 LYS A 18 -1.256 -4.505 1.056 1.00 0.28 H new ATOM 0 HD3 LYS A 18 -2.667 -4.848 2.037 1.00 0.28 H new ATOM 0 HE2 LYS A 18 -1.364 -7.234 2.314 1.00 0.31 H new ATOM 0 HE3 LYS A 18 0.020 -6.195 2.040 1.00 0.31 H new ATOM 0 HZ1 LYS A 18 -0.166 -5.703 4.208 1.00 0.43 H new ATOM 0 HZ2 LYS A 18 -1.495 -4.738 3.777 1.00 0.43 H new ATOM 0 HZ3 LYS A 18 -1.741 -6.327 4.323 1.00 0.43 H new ATOM 247 N PRO A 19 -0.667 -2.414 -1.978 1.00 0.23 N ATOM 248 CA PRO A 19 -0.551 -0.933 -1.812 1.00 0.25 C ATOM 249 C PRO A 19 -1.875 -0.212 -2.064 1.00 0.21 C ATOM 250 O PRO A 19 -2.427 -0.266 -3.160 1.00 0.28 O ATOM 251 CB PRO A 19 0.500 -0.537 -2.851 1.00 0.34 C ATOM 252 CG PRO A 19 0.408 -1.578 -3.915 1.00 0.33 C ATOM 253 CD PRO A 19 -0.009 -2.873 -3.217 1.00 0.28 C ATOM 0 HA PRO A 19 -0.277 -0.656 -0.794 1.00 0.25 H new ATOM 0 HB2 PRO A 19 0.301 0.456 -3.253 1.00 0.34 H new ATOM 0 HB3 PRO A 19 1.497 -0.509 -2.412 1.00 0.34 H new ATOM 0 HG2 PRO A 19 -0.321 -1.294 -4.674 1.00 0.33 H new ATOM 0 HG3 PRO A 19 1.365 -1.701 -4.422 1.00 0.33 H new ATOM 0 HD2 PRO A 19 -0.688 -3.459 -3.836 1.00 0.28 H new ATOM 0 HD3 PRO A 19 0.852 -3.505 -3.001 1.00 0.28 H new ATOM 261 N THR A 20 -2.376 0.460 -1.035 1.00 0.20 N ATOM 262 CA THR A 20 -3.633 1.192 -1.141 1.00 0.18 C ATOM 263 C THR A 20 -3.397 2.672 -0.905 1.00 0.18 C ATOM 264 O THR A 20 -2.969 3.072 0.181 1.00 0.28 O ATOM 265 CB THR A 20 -4.626 0.652 -0.111 1.00 0.23 C ATOM 266 OG1 THR A 20 -4.338 1.202 1.172 1.00 0.33 O ATOM 267 CG2 THR A 20 -4.503 -0.867 -0.061 1.00 0.25 C ATOM 0 H THR A 20 -1.932 0.514 -0.118 1.00 0.20 H new ATOM 0 HA THR A 20 -4.042 1.058 -2.143 1.00 0.18 H new ATOM 0 HB THR A 20 -5.641 0.932 -0.393 1.00 0.23 H new ATOM 0 HG1 THR A 20 -3.512 1.727 1.125 1.00 0.33 H new ATOM 0 HG21 THR A 20 -5.206 -1.265 0.670 1.00 0.25 H new ATOM 0 HG22 THR A 20 -4.727 -1.283 -1.043 1.00 0.25 H new ATOM 0 HG23 THR A 20 -3.488 -1.141 0.226 1.00 0.25 H new ATOM 275 N CYS A 21 -3.669 3.472 -1.929 1.00 0.16 N ATOM 276 CA CYS A 21 -3.480 4.920 -1.843 1.00 0.16 C ATOM 277 C CYS A 21 -4.819 5.648 -1.954 1.00 0.16 C ATOM 278 O CYS A 21 -5.656 5.308 -2.799 1.00 0.22 O ATOM 279 CB CYS A 21 -2.527 5.392 -2.949 1.00 0.18 C ATOM 280 SG CYS A 21 -0.867 5.611 -2.255 1.00 0.22 S ATOM 0 H CYS A 21 -4.021 3.146 -2.829 1.00 0.16 H new ATOM 0 HA CYS A 21 -3.042 5.154 -0.873 1.00 0.16 H new ATOM 0 HB2 CYS A 21 -2.502 4.663 -3.759 1.00 0.18 H new ATOM 0 HB3 CYS A 21 -2.882 6.330 -3.375 1.00 0.18 H new ATOM 285 N GLU A 22 -5.017 6.644 -1.092 1.00 0.18 N ATOM 286 CA GLU A 22 -6.244 7.417 -1.081 1.00 0.22 C ATOM 287 C GLU A 22 -5.946 8.884 -0.783 1.00 0.29 C ATOM 288 O GLU A 22 -5.397 9.226 0.261 1.00 0.37 O ATOM 289 CB GLU A 22 -7.217 6.859 -0.033 1.00 0.29 C ATOM 290 CG GLU A 22 -6.475 6.585 1.283 1.00 0.47 C ATOM 291 CD GLU A 22 -6.418 5.089 1.556 1.00 0.62 C ATOM 292 OE1 GLU A 22 -7.425 4.548 1.984 1.00 0.88 O ATOM 293 OE2 GLU A 22 -5.370 4.506 1.343 1.00 0.74 O ATOM 0 H GLU A 22 -4.335 6.931 -0.390 1.00 0.18 H new ATOM 0 HA GLU A 22 -6.705 7.344 -2.066 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -8.026 7.569 0.138 1.00 0.29 H new ATOM 0 HB3 GLU A 22 -7.672 5.940 -0.401 1.00 0.29 H new ATOM 0 HG2 GLU A 22 -5.465 6.991 1.230 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -6.979 7.093 2.105 1.00 0.47 H new ATOM 300 N ASN A 23 -6.316 9.733 -1.718 1.00 0.38 N ATOM 301 CA ASN A 23 -6.120 11.185 -1.591 1.00 0.50 C ATOM 302 C ASN A 23 -4.772 11.536 -0.954 1.00 0.42 C ATOM 303 O ASN A 23 -4.707 12.307 0.006 1.00 0.48 O ATOM 304 CB ASN A 23 -7.265 11.793 -0.771 1.00 0.66 C ATOM 305 CG ASN A 23 -7.320 11.176 0.621 1.00 0.65 C ATOM 306 OD1 ASN A 23 -8.301 10.529 0.977 1.00 0.74 O ATOM 307 ND2 ASN A 23 -6.321 11.339 1.433 1.00 0.78 N ATOM 0 H ASN A 23 -6.761 9.450 -2.591 1.00 0.38 H new ATOM 0 HA ASN A 23 -6.120 11.606 -2.596 1.00 0.50 H new ATOM 0 HB2 ASN A 23 -7.128 12.871 -0.691 1.00 0.66 H new ATOM 0 HB3 ASN A 23 -8.213 11.629 -1.284 1.00 0.66 H new ATOM 0 HD21 ASN A 23 -6.351 10.930 2.367 1.00 0.78 H new ATOM 0 HD22 ASN A 23 -5.506 11.876 1.137 1.00 0.78 H new ATOM 314 N GLU A 24 -3.708 10.967 -1.509 1.00 0.34 N ATOM 315 CA GLU A 24 -2.345 11.212 -1.030 1.00 0.32 C ATOM 316 C GLU A 24 -2.008 10.363 0.198 1.00 0.28 C ATOM 317 O GLU A 24 -0.869 10.374 0.668 1.00 0.35 O ATOM 318 CB GLU A 24 -2.129 12.700 -0.725 1.00 0.38 C ATOM 319 CG GLU A 24 -2.600 13.552 -1.915 1.00 0.42 C ATOM 320 CD GLU A 24 -2.146 12.932 -3.232 1.00 0.44 C ATOM 321 OE1 GLU A 24 -0.995 13.114 -3.588 1.00 0.54 O ATOM 322 OE2 GLU A 24 -2.959 12.282 -3.877 1.00 0.59 O ATOM 0 H GLU A 24 -3.761 10.325 -2.300 1.00 0.34 H new ATOM 0 HA GLU A 24 -1.668 10.917 -1.832 1.00 0.32 H new ATOM 0 HB2 GLU A 24 -2.679 12.979 0.174 1.00 0.38 H new ATOM 0 HB3 GLU A 24 -1.074 12.890 -0.525 1.00 0.38 H new ATOM 0 HG2 GLU A 24 -3.687 13.636 -1.902 1.00 0.42 H new ATOM 0 HG3 GLU A 24 -2.201 14.563 -1.826 1.00 0.42 H new ATOM 329 N VAL A 25 -2.983 9.606 0.698 1.00 0.25 N ATOM 330 CA VAL A 25 -2.742 8.733 1.847 1.00 0.25 C ATOM 331 C VAL A 25 -2.519 7.307 1.348 1.00 0.22 C ATOM 332 O VAL A 25 -3.288 6.807 0.528 1.00 0.30 O ATOM 333 CB VAL A 25 -3.934 8.774 2.813 1.00 0.31 C ATOM 334 CG1 VAL A 25 -3.774 7.685 3.879 1.00 0.44 C ATOM 335 CG2 VAL A 25 -3.987 10.141 3.499 1.00 0.46 C ATOM 0 H VAL A 25 -3.935 9.578 0.332 1.00 0.25 H new ATOM 0 HA VAL A 25 -1.858 9.078 2.383 1.00 0.25 H new ATOM 0 HB VAL A 25 -4.854 8.605 2.254 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -4.622 7.718 4.563 1.00 0.44 H new ATOM 0 HG12 VAL A 25 -3.733 6.708 3.398 1.00 0.44 H new ATOM 0 HG13 VAL A 25 -2.852 7.854 4.436 1.00 0.44 H new ATOM 0 HG21 VAL A 25 -4.833 10.171 4.185 1.00 0.46 H new ATOM 0 HG22 VAL A 25 -3.064 10.306 4.054 1.00 0.46 H new ATOM 0 HG23 VAL A 25 -4.102 10.921 2.747 1.00 0.46 H new ATOM 345 N CYS A 26 -1.448 6.667 1.811 1.00 0.20 N ATOM 346 CA CYS A 26 -1.134 5.317 1.367 1.00 0.21 C ATOM 347 C CYS A 26 -1.147 4.305 2.511 1.00 0.18 C ATOM 348 O CYS A 26 -0.786 4.617 3.648 1.00 0.23 O ATOM 349 CB CYS A 26 0.245 5.304 0.713 1.00 0.29 C ATOM 350 SG CYS A 26 1.424 4.501 1.818 1.00 0.35 S ATOM 0 H CYS A 26 -0.791 7.058 2.486 1.00 0.20 H new ATOM 0 HA CYS A 26 -1.907 5.025 0.656 1.00 0.21 H new ATOM 0 HB2 CYS A 26 0.203 4.775 -0.239 1.00 0.29 H new ATOM 0 HB3 CYS A 26 0.567 6.323 0.498 1.00 0.29 H new ATOM 355 N LYS A 27 -1.548 3.080 2.176 1.00 0.18 N ATOM 356 CA LYS A 27 -1.595 1.981 3.137 1.00 0.19 C ATOM 357 C LYS A 27 -1.422 0.646 2.402 1.00 0.19 C ATOM 358 O LYS A 27 -1.634 0.567 1.193 1.00 0.25 O ATOM 359 CB LYS A 27 -2.932 1.977 3.896 1.00 0.24 C ATOM 360 CG LYS A 27 -3.533 3.387 3.936 1.00 0.28 C ATOM 361 CD LYS A 27 -4.912 3.337 4.607 1.00 0.32 C ATOM 362 CE LYS A 27 -5.896 2.566 3.721 1.00 0.32 C ATOM 363 NZ LYS A 27 -7.243 3.194 3.825 1.00 0.36 N ATOM 0 H LYS A 27 -1.848 2.823 1.236 1.00 0.18 H new ATOM 0 HA LYS A 27 -0.786 2.116 3.855 1.00 0.19 H new ATOM 0 HB2 LYS A 27 -3.629 1.292 3.413 1.00 0.24 H new ATOM 0 HB3 LYS A 27 -2.779 1.612 4.912 1.00 0.24 H new ATOM 0 HG2 LYS A 27 -2.874 4.059 4.485 1.00 0.28 H new ATOM 0 HG3 LYS A 27 -3.623 3.784 2.925 1.00 0.28 H new ATOM 0 HD2 LYS A 27 -4.834 2.857 5.582 1.00 0.32 H new ATOM 0 HD3 LYS A 27 -5.279 4.349 4.778 1.00 0.32 H new ATOM 0 HE2 LYS A 27 -5.556 2.575 2.685 1.00 0.32 H new ATOM 0 HE3 LYS A 27 -5.943 1.522 4.032 1.00 0.32 H new ATOM 0 HZ1 LYS A 27 -7.962 2.454 3.958 1.00 0.36 H new ATOM 0 HZ2 LYS A 27 -7.261 3.844 4.637 1.00 0.36 H new ATOM 0 HZ3 LYS A 27 -7.448 3.723 2.953 1.00 0.36 H new ATOM 377 N CYS A 28 -1.045 -0.403 3.130 1.00 0.21 N ATOM 378 CA CYS A 28 -0.870 -1.719 2.514 1.00 0.21 C ATOM 379 C CYS A 28 -1.949 -2.684 3.012 1.00 0.23 C ATOM 380 O CYS A 28 -1.706 -3.489 3.913 1.00 0.25 O ATOM 381 CB CYS A 28 0.524 -2.285 2.819 1.00 0.23 C ATOM 382 SG CYS A 28 1.045 -3.340 1.439 1.00 0.28 S ATOM 0 H CYS A 28 -0.857 -0.371 4.132 1.00 0.21 H new ATOM 0 HA CYS A 28 -0.966 -1.605 1.434 1.00 0.21 H new ATOM 0 HB2 CYS A 28 1.237 -1.473 2.963 1.00 0.23 H new ATOM 0 HB3 CYS A 28 0.503 -2.859 3.745 1.00 0.23 H new ATOM 387 N ASN A 29 -3.141 -2.600 2.414 1.00 0.24 N ATOM 388 CA ASN A 29 -4.262 -3.466 2.806 1.00 0.27 C ATOM 389 C ASN A 29 -4.883 -4.162 1.591 1.00 0.26 C ATOM 390 O ASN A 29 -5.108 -3.547 0.551 1.00 0.27 O ATOM 391 CB ASN A 29 -5.338 -2.654 3.549 1.00 0.30 C ATOM 392 CG ASN A 29 -5.556 -1.312 2.868 1.00 0.29 C ATOM 393 OD1 ASN A 29 -6.680 -0.966 2.516 1.00 0.38 O ATOM 394 ND2 ASN A 29 -4.545 -0.524 2.678 1.00 0.29 N ATOM 0 H ASN A 29 -3.356 -1.946 1.661 1.00 0.24 H new ATOM 0 HA ASN A 29 -3.867 -4.232 3.473 1.00 0.27 H new ATOM 0 HB2 ASN A 29 -6.273 -3.213 3.572 1.00 0.30 H new ATOM 0 HB3 ASN A 29 -5.035 -2.498 4.584 1.00 0.30 H new ATOM 0 HD21 ASN A 29 -4.683 0.385 2.236 1.00 0.29 H new ATOM 0 HD22 ASN A 29 -3.611 -0.812 2.971 1.00 0.29 H new ATOM 401 N ILE A 30 -5.164 -5.454 1.743 1.00 0.29 N ATOM 402 CA ILE A 30 -5.768 -6.239 0.664 1.00 0.31 C ATOM 403 C ILE A 30 -7.095 -5.641 0.217 1.00 0.32 C ATOM 404 O ILE A 30 -7.888 -5.158 1.024 1.00 0.35 O ATOM 405 CB ILE A 30 -5.958 -7.711 1.080 1.00 0.37 C ATOM 406 CG1 ILE A 30 -5.817 -7.858 2.601 1.00 0.39 C ATOM 407 CG2 ILE A 30 -4.926 -8.601 0.371 1.00 0.40 C ATOM 408 CD1 ILE A 30 -4.328 -7.874 2.972 1.00 0.41 C ATOM 0 H ILE A 30 -4.985 -5.980 2.598 1.00 0.29 H new ATOM 0 HA ILE A 30 -5.079 -6.208 -0.180 1.00 0.31 H new ATOM 0 HB ILE A 30 -6.959 -8.027 0.787 1.00 0.37 H new ATOM 0 HG12 ILE A 30 -6.321 -7.034 3.106 1.00 0.39 H new ATOM 0 HG13 ILE A 30 -6.297 -8.778 2.935 1.00 0.39 H new ATOM 0 HG21 ILE A 30 -5.071 -9.638 0.673 1.00 0.40 H new ATOM 0 HG22 ILE A 30 -5.053 -8.517 -0.708 1.00 0.40 H new ATOM 0 HG23 ILE A 30 -3.921 -8.281 0.644 1.00 0.40 H new ATOM 0 HD11 ILE A 30 -4.223 -7.978 4.052 1.00 0.41 H new ATOM 0 HD12 ILE A 30 -3.839 -8.713 2.477 1.00 0.41 H new ATOM 0 HD13 ILE A 30 -3.863 -6.942 2.651 1.00 0.41 H new ATOM 420 N GLY A 31 -7.310 -5.688 -1.091 1.00 0.33 N ATOM 421 CA GLY A 31 -8.528 -5.152 -1.703 1.00 0.35 C ATOM 422 C GLY A 31 -8.225 -3.930 -2.569 1.00 0.32 C ATOM 423 O GLY A 31 -8.989 -3.597 -3.472 1.00 0.38 O ATOM 0 H GLY A 31 -6.653 -6.095 -1.757 1.00 0.33 H new ATOM 0 HA2 GLY A 31 -9.001 -5.923 -2.311 1.00 0.35 H new ATOM 0 HA3 GLY A 31 -9.240 -4.880 -0.923 1.00 0.35 H new ATOM 427 N LYS A 32 -7.093 -3.285 -2.309 1.00 0.27 N ATOM 428 CA LYS A 32 -6.680 -2.117 -3.091 1.00 0.27 C ATOM 429 C LYS A 32 -5.228 -2.286 -3.544 1.00 0.27 C ATOM 430 O LYS A 32 -4.382 -2.750 -2.778 1.00 0.29 O ATOM 431 CB LYS A 32 -6.824 -0.834 -2.256 1.00 0.28 C ATOM 432 CG LYS A 32 -7.854 0.108 -2.903 1.00 0.40 C ATOM 433 CD LYS A 32 -7.139 1.137 -3.795 1.00 0.44 C ATOM 434 CE LYS A 32 -7.352 2.552 -3.238 1.00 0.44 C ATOM 435 NZ LYS A 32 -6.455 3.505 -3.957 1.00 0.37 N ATOM 0 H LYS A 32 -6.445 -3.547 -1.566 1.00 0.27 H new ATOM 0 HA LYS A 32 -7.323 -2.035 -3.967 1.00 0.27 H new ATOM 0 HB2 LYS A 32 -7.136 -1.084 -1.242 1.00 0.28 H new ATOM 0 HB3 LYS A 32 -5.860 -0.332 -2.178 1.00 0.28 H new ATOM 0 HG2 LYS A 32 -8.564 -0.468 -3.496 1.00 0.40 H new ATOM 0 HG3 LYS A 32 -8.426 0.620 -2.130 1.00 0.40 H new ATOM 0 HD2 LYS A 32 -6.073 0.912 -3.842 1.00 0.44 H new ATOM 0 HD3 LYS A 32 -7.522 1.077 -4.814 1.00 0.44 H new ATOM 0 HE2 LYS A 32 -8.393 2.851 -3.361 1.00 0.44 H new ATOM 0 HE3 LYS A 32 -7.139 2.570 -2.169 1.00 0.44 H new ATOM 0 HZ1 LYS A 32 -6.534 4.448 -3.526 1.00 0.37 H new ATOM 0 HZ2 LYS A 32 -5.471 3.174 -3.889 1.00 0.37 H new ATOM 0 HZ3 LYS A 32 -6.734 3.557 -4.957 1.00 0.37 H new ATOM 449 N LYS A 33 -4.946 -1.924 -4.794 1.00 0.30 N ATOM 450 CA LYS A 33 -3.590 -2.060 -5.325 1.00 0.31 C ATOM 451 C LYS A 33 -3.182 -0.830 -6.133 1.00 0.31 C ATOM 452 O LYS A 33 -3.433 -0.748 -7.340 1.00 0.42 O ATOM 453 CB LYS A 33 -3.501 -3.311 -6.207 1.00 0.40 C ATOM 454 CG LYS A 33 -2.045 -3.542 -6.634 1.00 0.50 C ATOM 455 CD LYS A 33 -1.856 -3.122 -8.102 1.00 0.66 C ATOM 456 CE LYS A 33 -0.821 -1.995 -8.202 1.00 0.74 C ATOM 457 NZ LYS A 33 -1.508 -0.725 -8.567 1.00 0.62 N ATOM 0 H LYS A 33 -5.626 -1.540 -5.450 1.00 0.30 H new ATOM 0 HA LYS A 33 -2.905 -2.154 -4.482 1.00 0.31 H new ATOM 0 HB2 LYS A 33 -3.872 -4.179 -5.662 1.00 0.40 H new ATOM 0 HB3 LYS A 33 -4.134 -3.193 -7.087 1.00 0.40 H new ATOM 0 HG2 LYS A 33 -1.374 -2.969 -5.994 1.00 0.50 H new ATOM 0 HG3 LYS A 33 -1.783 -4.593 -6.511 1.00 0.50 H new ATOM 0 HD2 LYS A 33 -1.531 -3.978 -8.694 1.00 0.66 H new ATOM 0 HD3 LYS A 33 -2.807 -2.790 -8.518 1.00 0.66 H new ATOM 0 HE2 LYS A 33 -0.300 -1.879 -7.252 1.00 0.74 H new ATOM 0 HE3 LYS A 33 -0.068 -2.243 -8.951 1.00 0.74 H new ATOM 0 HZ1 LYS A 33 -0.952 0.083 -8.221 1.00 0.62 H new ATOM 0 HZ2 LYS A 33 -1.599 -0.664 -9.601 1.00 0.62 H new ATOM 0 HZ3 LYS A 33 -2.454 -0.705 -8.134 1.00 0.62 H new ATOM 471 N ASP A 34 -2.537 0.114 -5.461 1.00 0.27 N ATOM 472 CA ASP A 34 -2.075 1.334 -6.111 1.00 0.32 C ATOM 473 C ASP A 34 -0.604 1.198 -6.510 1.00 0.44 C ATOM 474 O ASP A 34 0.237 1.207 -5.626 1.00 0.60 O ATOM 475 CB ASP A 34 -2.250 2.519 -5.161 1.00 0.29 C ATOM 476 CG ASP A 34 -3.717 2.915 -5.082 1.00 0.29 C ATOM 477 OD1 ASP A 34 -4.190 3.570 -5.992 1.00 0.42 O ATOM 478 OD2 ASP A 34 -4.354 2.568 -4.099 1.00 0.33 O ATOM 479 OXT ASP A 34 -0.340 1.072 -7.697 1.00 0.63 O ATOM 0 H ASP A 34 -2.322 0.059 -4.466 1.00 0.27 H new ATOM 0 HA ASP A 34 -2.666 1.502 -7.011 1.00 0.32 H new ATOM 0 HB2 ASP A 34 -1.882 2.257 -4.169 1.00 0.29 H new ATOM 0 HB3 ASP A 34 -1.656 3.364 -5.508 1.00 0.29 H new