USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 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 8 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ 143:sc= 0.0311 (180deg=-0.0229) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.00379) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0429 X(o=-0.043,f=-0.079) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 10.634 6.624 3.479 1.00 0.00 N ATOM 2 CA GLU A 1 9.212 6.436 3.897 1.00 0.00 C ATOM 3 C GLU A 1 8.680 5.099 3.366 1.00 0.00 C ATOM 4 O GLU A 1 8.232 5.001 2.237 1.00 0.00 O ATOM 5 CB GLU A 1 8.448 7.606 3.270 1.00 0.00 C ATOM 6 CG GLU A 1 8.727 8.888 4.060 1.00 0.00 C ATOM 7 CD GLU A 1 9.421 9.905 3.150 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.634 9.842 3.039 1.00 0.00 O ATOM 9 OE2 GLU A 1 8.726 10.729 2.578 1.00 0.00 O ATOM 0 H1 GLU A 1 10.801 7.626 3.257 1.00 0.00 H new ATOM 0 H2 GLU A 1 11.265 6.331 4.252 1.00 0.00 H new ATOM 0 H3 GLU A 1 10.828 6.046 2.637 1.00 0.00 H new ATOM 0 HA GLU A 1 9.101 6.417 4.981 1.00 0.00 H new ATOM 0 HB2 GLU A 1 8.750 7.735 2.231 1.00 0.00 H new ATOM 0 HB3 GLU A 1 7.379 7.395 3.267 1.00 0.00 H new ATOM 0 HG2 GLU A 1 7.794 9.303 4.443 1.00 0.00 H new ATOM 0 HG3 GLU A 1 9.355 8.667 4.923 1.00 0.00 H new ATOM 18 N CYS A 2 8.729 4.068 4.172 1.00 0.00 N ATOM 19 CA CYS A 2 8.232 2.733 3.721 1.00 0.00 C ATOM 20 C CYS A 2 7.111 2.243 4.644 1.00 0.00 C ATOM 21 O CYS A 2 7.315 2.040 5.826 1.00 0.00 O ATOM 22 CB CYS A 2 9.445 1.804 3.814 1.00 0.00 C ATOM 23 SG CYS A 2 10.121 1.525 2.159 1.00 0.00 S ATOM 0 H CYS A 2 9.093 4.094 5.125 1.00 0.00 H new ATOM 0 HA CYS A 2 7.821 2.768 2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.205 2.245 4.459 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.156 0.855 4.265 1.00 0.00 H new ATOM 28 N LYS A 3 5.930 2.048 4.110 1.00 0.00 N ATOM 29 CA LYS A 3 4.795 1.565 4.952 1.00 0.00 C ATOM 30 C LYS A 3 4.570 0.068 4.713 1.00 0.00 C ATOM 31 O LYS A 3 4.350 -0.364 3.596 1.00 0.00 O ATOM 32 CB LYS A 3 3.577 2.375 4.496 1.00 0.00 C ATOM 33 CG LYS A 3 3.326 3.523 5.479 1.00 0.00 C ATOM 34 CD LYS A 3 2.085 4.312 5.047 1.00 0.00 C ATOM 35 CE LYS A 3 2.500 5.481 4.145 1.00 0.00 C ATOM 36 NZ LYS A 3 2.686 6.640 5.064 1.00 0.00 N ATOM 0 H LYS A 3 5.704 2.203 3.127 1.00 0.00 H new ATOM 0 HA LYS A 3 4.985 1.696 6.017 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.745 2.771 3.494 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.699 1.731 4.441 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.186 3.129 6.485 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.194 4.182 5.513 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.394 3.658 4.515 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.558 4.687 5.924 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.420 5.255 3.606 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.736 5.691 3.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.971 7.476 4.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.793 6.838 5.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.425 6.415 5.761 1.00 0.00 H new ATOM 50 N GLY A 4 4.624 -0.727 5.755 1.00 0.00 N ATOM 51 CA GLY A 4 4.414 -2.197 5.593 1.00 0.00 C ATOM 52 C GLY A 4 2.918 -2.490 5.455 1.00 0.00 C ATOM 53 O GLY A 4 2.125 -1.605 5.197 1.00 0.00 O ATOM 0 H GLY A 4 4.805 -0.419 6.711 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.948 -2.556 4.713 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.821 -2.730 6.452 1.00 0.00 H new ATOM 57 N PHE A 5 2.528 -3.727 5.623 1.00 0.00 N ATOM 58 CA PHE A 5 1.081 -4.079 5.500 1.00 0.00 C ATOM 59 C PHE A 5 0.287 -3.501 6.679 1.00 0.00 C ATOM 60 O PHE A 5 0.777 -3.424 7.790 1.00 0.00 O ATOM 61 CB PHE A 5 1.036 -5.608 5.516 1.00 0.00 C ATOM 62 CG PHE A 5 -0.323 -6.072 5.053 1.00 0.00 C ATOM 63 CD1 PHE A 5 -1.356 -6.251 5.982 1.00 0.00 C ATOM 64 CD2 PHE A 5 -0.552 -6.320 3.694 1.00 0.00 C ATOM 65 CE1 PHE A 5 -2.617 -6.677 5.553 1.00 0.00 C ATOM 66 CE2 PHE A 5 -1.814 -6.747 3.265 1.00 0.00 C ATOM 67 CZ PHE A 5 -2.846 -6.925 4.194 1.00 0.00 C ATOM 0 H PHE A 5 3.147 -4.508 5.840 1.00 0.00 H new ATOM 0 HA PHE A 5 0.637 -3.671 4.592 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.812 -6.013 4.866 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.236 -5.979 6.521 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.179 -6.060 7.030 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.244 -6.182 2.978 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.414 -6.815 6.269 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.992 -6.939 2.217 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.820 -7.254 3.862 1.00 0.00 H new ATOM 77 N GLY A 6 -0.934 -3.091 6.437 1.00 0.00 N ATOM 78 CA GLY A 6 -1.768 -2.511 7.532 1.00 0.00 C ATOM 79 C GLY A 6 -1.445 -1.021 7.697 1.00 0.00 C ATOM 80 O GLY A 6 -1.594 -0.466 8.769 1.00 0.00 O ATOM 0 H GLY A 6 -1.389 -3.134 5.525 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.826 -2.640 7.303 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.577 -3.040 8.466 1.00 0.00 H new ATOM 84 N LYS A 7 -1.004 -0.369 6.645 1.00 0.00 N ATOM 85 CA LYS A 7 -0.670 1.085 6.742 1.00 0.00 C ATOM 86 C LYS A 7 -1.550 1.894 5.785 1.00 0.00 C ATOM 87 O LYS A 7 -1.492 1.722 4.583 1.00 0.00 O ATOM 88 CB LYS A 7 0.802 1.186 6.331 1.00 0.00 C ATOM 89 CG LYS A 7 1.680 0.525 7.397 1.00 0.00 C ATOM 90 CD LYS A 7 1.735 1.416 8.641 1.00 0.00 C ATOM 91 CE LYS A 7 2.760 0.851 9.629 1.00 0.00 C ATOM 92 NZ LYS A 7 4.032 1.566 9.323 1.00 0.00 N ATOM 0 H LYS A 7 -0.862 -0.784 5.724 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.840 1.480 7.743 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.955 0.700 5.367 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.085 2.232 6.210 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.279 -0.455 7.656 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.685 0.365 7.007 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.007 2.434 8.361 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.752 1.466 9.109 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.450 1.023 10.660 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.874 -0.226 9.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.781 1.230 9.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.307 1.379 8.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.896 2.588 9.456 1.00 0.00 H new ATOM 106 N SER A 8 -2.366 2.771 6.316 1.00 0.00 N ATOM 107 CA SER A 8 -3.267 3.598 5.451 1.00 0.00 C ATOM 108 C SER A 8 -2.464 4.340 4.370 1.00 0.00 C ATOM 109 O SER A 8 -1.445 4.946 4.646 1.00 0.00 O ATOM 110 CB SER A 8 -3.930 4.597 6.403 1.00 0.00 C ATOM 111 OG SER A 8 -5.343 4.479 6.296 1.00 0.00 O ATOM 0 H SER A 8 -2.448 2.951 7.317 1.00 0.00 H new ATOM 0 HA SER A 8 -3.997 2.982 4.926 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.614 4.405 7.428 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.618 5.612 6.158 1.00 0.00 H new ATOM 0 HG SER A 8 -5.772 5.116 6.905 1.00 0.00 H new ATOM 117 N CYS A 9 -2.926 4.293 3.144 1.00 0.00 N ATOM 118 CA CYS A 9 -2.211 4.992 2.028 1.00 0.00 C ATOM 119 C CYS A 9 -3.213 5.397 0.937 1.00 0.00 C ATOM 120 O CYS A 9 -4.411 5.281 1.116 1.00 0.00 O ATOM 121 CB CYS A 9 -1.203 3.969 1.483 1.00 0.00 C ATOM 122 SG CYS A 9 -2.052 2.428 1.042 1.00 0.00 S ATOM 0 H CYS A 9 -3.773 3.797 2.866 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.715 5.903 2.364 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.696 4.377 0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.436 3.769 2.231 1.00 0.00 H new ATOM 127 N VAL A 10 -2.736 5.865 -0.193 1.00 0.00 N ATOM 128 CA VAL A 10 -3.669 6.266 -1.291 1.00 0.00 C ATOM 129 C VAL A 10 -3.449 5.374 -2.522 1.00 0.00 C ATOM 130 O VAL A 10 -2.368 5.351 -3.082 1.00 0.00 O ATOM 131 CB VAL A 10 -3.325 7.725 -1.611 1.00 0.00 C ATOM 132 CG1 VAL A 10 -4.185 8.210 -2.783 1.00 0.00 C ATOM 133 CG2 VAL A 10 -3.601 8.599 -0.383 1.00 0.00 C ATOM 0 H VAL A 10 -1.745 5.986 -0.400 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.714 6.157 -1.000 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.271 7.796 -1.879 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.939 9.248 -3.010 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.989 7.591 -3.659 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.239 8.137 -2.516 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.356 9.636 -0.612 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.655 8.526 -0.114 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.989 8.257 0.452 1.00 0.00 H new ATOM 143 N PRO A 11 -4.490 4.666 -2.905 1.00 0.00 N ATOM 144 CA PRO A 11 -4.413 3.765 -4.084 1.00 0.00 C ATOM 145 C PRO A 11 -4.324 4.590 -5.374 1.00 0.00 C ATOM 146 O PRO A 11 -5.163 5.428 -5.645 1.00 0.00 O ATOM 147 CB PRO A 11 -5.720 2.975 -4.020 1.00 0.00 C ATOM 148 CG PRO A 11 -6.659 3.849 -3.254 1.00 0.00 C ATOM 149 CD PRO A 11 -5.822 4.641 -2.285 1.00 0.00 C ATOM 0 HA PRO A 11 -3.536 3.117 -4.078 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.103 2.763 -5.018 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.578 2.016 -3.522 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.205 4.512 -3.925 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.400 3.250 -2.725 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.217 5.647 -2.146 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.796 4.170 -1.302 1.00 0.00 H new ATOM 157 N GLY A 12 -3.303 4.365 -6.161 1.00 0.00 N ATOM 158 CA GLY A 12 -3.142 5.139 -7.427 1.00 0.00 C ATOM 159 C GLY A 12 -1.837 5.936 -7.365 1.00 0.00 C ATOM 160 O GLY A 12 -1.078 5.969 -8.315 1.00 0.00 O ATOM 0 H GLY A 12 -2.572 3.677 -5.980 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.129 4.463 -8.282 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.988 5.813 -7.566 1.00 0.00 H new ATOM 164 N LYS A 13 -1.564 6.568 -6.248 1.00 0.00 N ATOM 165 CA LYS A 13 -0.300 7.357 -6.119 1.00 0.00 C ATOM 166 C LYS A 13 0.836 6.459 -5.603 1.00 0.00 C ATOM 167 O LYS A 13 1.995 6.823 -5.677 1.00 0.00 O ATOM 168 CB LYS A 13 -0.615 8.462 -5.103 1.00 0.00 C ATOM 169 CG LYS A 13 -0.482 9.835 -5.772 1.00 0.00 C ATOM 170 CD LYS A 13 0.996 10.141 -6.038 1.00 0.00 C ATOM 171 CE LYS A 13 1.253 11.646 -5.886 1.00 0.00 C ATOM 172 NZ LYS A 13 0.738 12.263 -7.143 1.00 0.00 N ATOM 0 H LYS A 13 -2.162 6.571 -5.422 1.00 0.00 H new ATOM 0 HA LYS A 13 0.027 7.767 -7.075 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.625 8.333 -4.713 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.065 8.393 -4.254 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.040 9.849 -6.708 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.913 10.605 -5.132 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.623 9.584 -5.342 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.269 9.816 -7.042 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.739 12.046 -5.012 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.315 11.852 -5.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.481 12.853 -7.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.464 11.514 -7.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.091 12.853 -6.926 1.00 0.00 H new ATOM 186 N ASN A 14 0.508 5.289 -5.087 1.00 0.00 N ATOM 187 CA ASN A 14 1.553 4.349 -4.564 1.00 0.00 C ATOM 188 C ASN A 14 2.357 5.005 -3.436 1.00 0.00 C ATOM 189 O ASN A 14 3.441 5.518 -3.645 1.00 0.00 O ATOM 190 CB ASN A 14 2.450 4.017 -5.766 1.00 0.00 C ATOM 191 CG ASN A 14 2.230 2.560 -6.180 1.00 0.00 C ATOM 192 OD1 ASN A 14 2.491 1.653 -5.414 1.00 0.00 O ATOM 193 ND2 ASN A 14 1.758 2.295 -7.367 1.00 0.00 N ATOM 0 H ASN A 14 -0.449 4.946 -5.007 1.00 0.00 H new ATOM 0 HA ASN A 14 1.111 3.448 -4.139 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.221 4.681 -6.599 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.497 4.179 -5.508 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.608 1.327 -7.652 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.539 3.056 -8.010 1.00 0.00 H new ATOM 200 N GLU A 15 1.828 4.983 -2.238 1.00 0.00 N ATOM 201 CA GLU A 15 2.547 5.593 -1.079 1.00 0.00 C ATOM 202 C GLU A 15 3.032 4.496 -0.119 1.00 0.00 C ATOM 203 O GLU A 15 3.022 4.663 1.087 1.00 0.00 O ATOM 204 CB GLU A 15 1.505 6.485 -0.400 1.00 0.00 C ATOM 205 CG GLU A 15 1.659 7.924 -0.901 1.00 0.00 C ATOM 206 CD GLU A 15 0.312 8.647 -0.813 1.00 0.00 C ATOM 207 OE1 GLU A 15 -0.250 8.686 0.271 1.00 0.00 O ATOM 208 OE2 GLU A 15 -0.134 9.153 -1.830 1.00 0.00 O ATOM 0 H GLU A 15 0.925 4.567 -2.013 1.00 0.00 H new ATOM 0 HA GLU A 15 3.429 6.155 -1.384 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.501 6.119 -0.616 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.631 6.450 0.682 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.405 8.449 -0.304 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.017 7.925 -1.931 1.00 0.00 H new ATOM 215 N CYS A 16 3.454 3.374 -0.649 1.00 0.00 N ATOM 216 CA CYS A 16 3.937 2.261 0.222 1.00 0.00 C ATOM 217 C CYS A 16 5.409 1.949 -0.074 1.00 0.00 C ATOM 218 O CYS A 16 6.023 2.560 -0.929 1.00 0.00 O ATOM 219 CB CYS A 16 3.052 1.066 -0.140 1.00 0.00 C ATOM 220 SG CYS A 16 1.339 1.415 0.328 1.00 0.00 S ATOM 0 H CYS A 16 3.484 3.182 -1.650 1.00 0.00 H new ATOM 0 HA CYS A 16 3.876 2.511 1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.114 0.866 -1.210 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.405 0.171 0.373 1.00 0.00 H new ATOM 225 N CYS A 17 5.977 0.998 0.626 1.00 0.00 N ATOM 226 CA CYS A 17 7.409 0.638 0.387 1.00 0.00 C ATOM 227 C CYS A 17 7.555 -0.082 -0.963 1.00 0.00 C ATOM 228 O CYS A 17 6.583 -0.532 -1.541 1.00 0.00 O ATOM 229 CB CYS A 17 7.781 -0.298 1.543 1.00 0.00 C ATOM 230 SG CYS A 17 9.582 -0.372 1.718 1.00 0.00 S ATOM 0 H CYS A 17 5.511 0.455 1.353 1.00 0.00 H new ATOM 0 HA CYS A 17 8.057 1.514 0.350 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.331 0.057 2.470 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.383 -1.296 1.357 1.00 0.00 H new ATOM 235 N SER A 18 8.762 -0.194 -1.465 1.00 0.00 N ATOM 236 CA SER A 18 8.977 -0.888 -2.775 1.00 0.00 C ATOM 237 C SER A 18 8.426 -2.317 -2.709 1.00 0.00 C ATOM 238 O SER A 18 8.797 -3.094 -1.848 1.00 0.00 O ATOM 239 CB SER A 18 10.493 -0.903 -2.977 1.00 0.00 C ATOM 240 OG SER A 18 10.782 -0.832 -4.365 1.00 0.00 O ATOM 0 H SER A 18 9.608 0.166 -1.024 1.00 0.00 H new ATOM 0 HA SER A 18 8.466 -0.387 -3.597 1.00 0.00 H new ATOM 0 HB2 SER A 18 10.949 -0.062 -2.455 1.00 0.00 H new ATOM 0 HB3 SER A 18 10.919 -1.811 -2.551 1.00 0.00 H new ATOM 0 HG SER A 18 11.753 -0.840 -4.498 1.00 0.00 H new ATOM 246 N GLY A 19 7.534 -2.663 -3.603 1.00 0.00 N ATOM 247 CA GLY A 19 6.944 -4.035 -3.587 1.00 0.00 C ATOM 248 C GLY A 19 5.505 -3.969 -3.063 1.00 0.00 C ATOM 249 O GLY A 19 4.668 -4.768 -3.435 1.00 0.00 O ATOM 0 H GLY A 19 7.189 -2.053 -4.344 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.957 -4.459 -4.591 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.542 -4.692 -2.955 1.00 0.00 H new ATOM 253 N TYR A 20 5.210 -3.022 -2.202 1.00 0.00 N ATOM 254 CA TYR A 20 3.824 -2.905 -1.655 1.00 0.00 C ATOM 255 C TYR A 20 2.978 -1.998 -2.553 1.00 0.00 C ATOM 256 O TYR A 20 3.460 -1.019 -3.091 1.00 0.00 O ATOM 257 CB TYR A 20 3.983 -2.276 -0.267 1.00 0.00 C ATOM 258 CG TYR A 20 4.346 -3.345 0.736 1.00 0.00 C ATOM 259 CD1 TYR A 20 5.690 -3.665 0.959 1.00 0.00 C ATOM 260 CD2 TYR A 20 3.339 -4.017 1.440 1.00 0.00 C ATOM 261 CE1 TYR A 20 6.029 -4.655 1.887 1.00 0.00 C ATOM 262 CE2 TYR A 20 3.678 -5.009 2.368 1.00 0.00 C ATOM 263 CZ TYR A 20 5.023 -5.328 2.592 1.00 0.00 C ATOM 264 OH TYR A 20 5.358 -6.306 3.507 1.00 0.00 O ATOM 0 H TYR A 20 5.871 -2.326 -1.856 1.00 0.00 H new ATOM 0 HA TYR A 20 3.323 -3.872 -1.606 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.756 -1.508 -0.291 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.056 -1.785 0.029 1.00 0.00 H new ATOM 0 HD1 TYR A 20 6.466 -3.147 0.414 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.302 -3.770 1.267 1.00 0.00 H new ATOM 0 HE1 TYR A 20 7.066 -4.901 2.060 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.902 -5.528 2.911 1.00 0.00 H new ATOM 0 HH TYR A 20 4.542 -6.672 3.908 1.00 0.00 H new ATOM 274 N ALA A 21 1.720 -2.321 -2.714 1.00 0.00 N ATOM 275 CA ALA A 21 0.825 -1.490 -3.574 1.00 0.00 C ATOM 276 C ALA A 21 -0.433 -1.088 -2.795 1.00 0.00 C ATOM 277 O ALA A 21 -1.091 -1.916 -2.193 1.00 0.00 O ATOM 278 CB ALA A 21 0.464 -2.395 -4.752 1.00 0.00 C ATOM 0 H ALA A 21 1.272 -3.130 -2.284 1.00 0.00 H new ATOM 0 HA ALA A 21 1.302 -0.566 -3.901 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.195 -1.858 -5.435 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.373 -2.687 -5.279 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.044 -3.286 -4.384 1.00 0.00 H new ATOM 284 N CYS A 22 -0.770 0.178 -2.803 1.00 0.00 N ATOM 285 CA CYS A 22 -1.984 0.642 -2.064 1.00 0.00 C ATOM 286 C CYS A 22 -3.251 0.265 -2.843 1.00 0.00 C ATOM 287 O CYS A 22 -3.415 0.637 -3.991 1.00 0.00 O ATOM 288 CB CYS A 22 -1.833 2.164 -1.974 1.00 0.00 C ATOM 289 SG CYS A 22 -2.963 2.818 -0.720 1.00 0.00 S ATOM 0 H CYS A 22 -0.255 0.911 -3.291 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.073 0.185 -1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.805 2.422 -1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.047 2.618 -2.942 1.00 0.00 H new ATOM 294 N ASN A 23 -4.144 -0.473 -2.229 1.00 0.00 N ATOM 295 CA ASN A 23 -5.400 -0.879 -2.935 1.00 0.00 C ATOM 296 C ASN A 23 -6.615 -0.169 -2.322 1.00 0.00 C ATOM 297 O ASN A 23 -6.522 0.460 -1.284 1.00 0.00 O ATOM 298 CB ASN A 23 -5.505 -2.394 -2.731 1.00 0.00 C ATOM 299 CG ASN A 23 -6.200 -3.029 -3.941 1.00 0.00 C ATOM 300 OD1 ASN A 23 -5.727 -2.919 -5.056 1.00 0.00 O ATOM 301 ND2 ASN A 23 -7.310 -3.696 -3.769 1.00 0.00 N ATOM 0 H ASN A 23 -4.058 -0.811 -1.271 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.378 -0.611 -3.991 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.511 -2.824 -2.603 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.066 -2.611 -1.822 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.778 -4.123 -4.569 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.709 -3.790 -2.835 1.00 0.00 H new ATOM 308 N SER A 24 -7.754 -0.272 -2.959 1.00 0.00 N ATOM 309 CA SER A 24 -8.985 0.388 -2.423 1.00 0.00 C ATOM 310 C SER A 24 -9.789 -0.583 -1.541 1.00 0.00 C ATOM 311 O SER A 24 -10.747 -0.192 -0.901 1.00 0.00 O ATOM 312 CB SER A 24 -9.793 0.782 -3.662 1.00 0.00 C ATOM 313 OG SER A 24 -9.309 2.021 -4.165 1.00 0.00 O ATOM 0 H SER A 24 -7.885 -0.786 -3.830 1.00 0.00 H new ATOM 0 HA SER A 24 -8.745 1.247 -1.796 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.709 0.009 -4.426 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.850 0.867 -3.409 1.00 0.00 H new ATOM 0 HG SER A 24 -9.823 2.275 -4.960 1.00 0.00 H new ATOM 319 N ARG A 25 -9.409 -1.842 -1.496 1.00 0.00 N ATOM 320 CA ARG A 25 -10.154 -2.828 -0.651 1.00 0.00 C ATOM 321 C ARG A 25 -9.972 -2.494 0.833 1.00 0.00 C ATOM 322 O ARG A 25 -10.930 -2.266 1.547 1.00 0.00 O ATOM 323 CB ARG A 25 -9.530 -4.190 -0.977 1.00 0.00 C ATOM 324 CG ARG A 25 -10.251 -5.291 -0.194 1.00 0.00 C ATOM 325 CD ARG A 25 -11.212 -6.034 -1.124 1.00 0.00 C ATOM 326 NE ARG A 25 -11.996 -6.938 -0.235 1.00 0.00 N ATOM 327 CZ ARG A 25 -12.609 -7.976 -0.737 1.00 0.00 C ATOM 328 NH1 ARG A 25 -11.983 -9.118 -0.845 1.00 0.00 N ATOM 329 NH2 ARG A 25 -13.851 -7.871 -1.133 1.00 0.00 N ATOM 0 H ARG A 25 -8.615 -2.226 -2.009 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.225 -2.816 -0.852 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.601 -4.386 -2.047 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.470 -4.185 -0.723 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.525 -5.987 0.227 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.800 -4.857 0.642 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.864 -5.339 -1.653 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.669 -6.600 -1.881 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.054 -6.746 0.765 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.014 -9.200 -0.537 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.463 -9.928 -1.237 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.339 -6.979 -1.050 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.331 -8.681 -1.525 1.00 0.00 H new ATOM 343 N ASP A 26 -8.749 -2.459 1.297 1.00 0.00 N ATOM 344 CA ASP A 26 -8.493 -2.134 2.732 1.00 0.00 C ATOM 345 C ASP A 26 -7.926 -0.713 2.869 1.00 0.00 C ATOM 346 O ASP A 26 -7.740 -0.221 3.966 1.00 0.00 O ATOM 347 CB ASP A 26 -7.474 -3.173 3.199 1.00 0.00 C ATOM 348 CG ASP A 26 -8.077 -4.576 3.084 1.00 0.00 C ATOM 349 OD1 ASP A 26 -8.862 -4.936 3.946 1.00 0.00 O ATOM 350 OD2 ASP A 26 -7.744 -5.266 2.135 1.00 0.00 O ATOM 0 H ASP A 26 -7.914 -2.642 0.741 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.405 -2.163 3.329 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.569 -3.105 2.596 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.185 -2.975 4.231 1.00 0.00 H new ATOM 355 N LYS A 27 -7.660 -0.047 1.761 1.00 0.00 N ATOM 356 CA LYS A 27 -7.119 1.349 1.805 1.00 0.00 C ATOM 357 C LYS A 27 -5.726 1.406 2.456 1.00 0.00 C ATOM 358 O LYS A 27 -5.279 2.463 2.858 1.00 0.00 O ATOM 359 CB LYS A 27 -8.135 2.147 2.631 1.00 0.00 C ATOM 360 CG LYS A 27 -8.424 3.482 1.942 1.00 0.00 C ATOM 361 CD LYS A 27 -8.579 4.577 3.000 1.00 0.00 C ATOM 362 CE LYS A 27 -7.556 5.687 2.742 1.00 0.00 C ATOM 363 NZ LYS A 27 -7.469 6.441 4.024 1.00 0.00 N ATOM 0 H LYS A 27 -7.798 -0.420 0.822 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.991 1.753 0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -9.057 1.576 2.741 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.746 2.321 3.634 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.613 3.734 1.258 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.333 3.406 1.345 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.589 4.985 2.970 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.433 4.158 3.996 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.587 5.273 2.462 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.874 6.334 1.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.786 7.219 3.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.404 6.830 4.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.157 5.802 4.782 1.00 0.00 H new ATOM 377 N TRP A 28 -5.025 0.296 2.552 1.00 0.00 N ATOM 378 CA TRP A 28 -3.660 0.337 3.165 1.00 0.00 C ATOM 379 C TRP A 28 -2.626 -0.300 2.228 1.00 0.00 C ATOM 380 O TRP A 28 -2.933 -0.663 1.106 1.00 0.00 O ATOM 381 CB TRP A 28 -3.761 -0.413 4.509 1.00 0.00 C ATOM 382 CG TRP A 28 -4.153 -1.858 4.340 1.00 0.00 C ATOM 383 CD1 TRP A 28 -3.804 -2.672 3.312 1.00 0.00 C ATOM 384 CD2 TRP A 28 -4.951 -2.675 5.245 1.00 0.00 C ATOM 385 NE1 TRP A 28 -4.348 -3.925 3.528 1.00 0.00 N ATOM 386 CE2 TRP A 28 -5.062 -3.977 4.705 1.00 0.00 C ATOM 387 CE3 TRP A 28 -5.588 -2.409 6.470 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -5.778 -4.981 5.358 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -6.309 -3.417 7.131 1.00 0.00 C ATOM 390 CH2 TRP A 28 -6.405 -4.700 6.575 1.00 0.00 C ATOM 0 H TRP A 28 -5.336 -0.623 2.236 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.326 1.361 3.329 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -2.802 -0.359 5.024 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.493 0.086 5.145 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.200 -2.388 2.463 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.234 -4.715 2.893 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.522 -1.423 6.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -5.847 -5.968 4.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.792 -3.202 8.073 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.963 -5.471 7.086 1.00 0.00 H new ATOM 401 N CYS A 29 -1.400 -0.428 2.672 1.00 0.00 N ATOM 402 CA CYS A 29 -0.348 -1.031 1.799 1.00 0.00 C ATOM 403 C CYS A 29 -0.533 -2.547 1.713 1.00 0.00 C ATOM 404 O CYS A 29 -0.698 -3.221 2.713 1.00 0.00 O ATOM 405 CB CYS A 29 0.984 -0.689 2.470 1.00 0.00 C ATOM 406 SG CYS A 29 1.295 1.088 2.320 1.00 0.00 S ATOM 0 H CYS A 29 -1.084 -0.142 3.598 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.396 -0.647 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.959 -0.977 3.521 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.793 -1.251 2.004 1.00 0.00 H new ATOM 411 N LYS A 30 -0.506 -3.084 0.520 1.00 0.00 N ATOM 412 CA LYS A 30 -0.677 -4.557 0.350 1.00 0.00 C ATOM 413 C LYS A 30 0.511 -5.133 -0.423 1.00 0.00 C ATOM 414 O LYS A 30 1.017 -4.522 -1.345 1.00 0.00 O ATOM 415 CB LYS A 30 -1.971 -4.724 -0.453 1.00 0.00 C ATOM 416 CG LYS A 30 -3.152 -4.888 0.508 1.00 0.00 C ATOM 417 CD LYS A 30 -4.413 -5.261 -0.277 1.00 0.00 C ATOM 418 CE LYS A 30 -4.333 -6.727 -0.720 1.00 0.00 C ATOM 419 NZ LYS A 30 -5.548 -7.375 -0.146 1.00 0.00 N ATOM 0 H LYS A 30 -0.372 -2.563 -0.347 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.725 -5.080 1.305 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.128 -3.857 -1.094 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.896 -5.594 -1.106 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.929 -5.661 1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.316 -3.962 1.058 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.297 -5.106 0.342 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.516 -4.613 -1.148 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.319 -6.810 -1.807 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.423 -7.201 -0.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.561 -8.381 -0.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.532 -7.287 0.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.399 -6.909 -0.519 1.00 0.00 H new ATOM 433 N VAL A 31 0.961 -6.302 -0.052 1.00 0.00 N ATOM 434 CA VAL A 31 2.119 -6.921 -0.765 1.00 0.00 C ATOM 435 C VAL A 31 1.738 -7.247 -2.219 1.00 0.00 C ATOM 436 O VAL A 31 0.629 -7.664 -2.502 1.00 0.00 O ATOM 437 CB VAL A 31 2.445 -8.198 0.026 1.00 0.00 C ATOM 438 CG1 VAL A 31 1.353 -9.251 -0.192 1.00 0.00 C ATOM 439 CG2 VAL A 31 3.791 -8.760 -0.440 1.00 0.00 C ATOM 0 H VAL A 31 0.578 -6.856 0.714 1.00 0.00 H new ATOM 0 HA VAL A 31 2.980 -6.254 -0.814 1.00 0.00 H new ATOM 0 HB VAL A 31 2.495 -7.952 1.087 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.596 -10.150 0.374 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.395 -8.857 0.147 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.290 -9.496 -1.252 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.021 -9.665 0.121 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.739 -8.996 -1.503 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.573 -8.019 -0.271 1.00 0.00 H new ATOM 449 N LEU A 32 2.652 -7.058 -3.138 1.00 0.00 N ATOM 450 CA LEU A 32 2.359 -7.356 -4.576 1.00 0.00 C ATOM 451 C LEU A 32 3.353 -8.399 -5.109 1.00 0.00 C ATOM 452 O LEU A 32 3.658 -8.431 -6.287 1.00 0.00 O ATOM 453 CB LEU A 32 2.541 -6.021 -5.308 1.00 0.00 C ATOM 454 CG LEU A 32 1.932 -6.116 -6.711 1.00 0.00 C ATOM 455 CD1 LEU A 32 0.735 -5.170 -6.819 1.00 0.00 C ATOM 456 CD2 LEU A 32 2.982 -5.725 -7.755 1.00 0.00 C ATOM 0 H LEU A 32 3.593 -6.709 -2.954 1.00 0.00 H new ATOM 0 HA LEU A 32 1.358 -7.763 -4.718 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.062 -5.219 -4.746 1.00 0.00 H new ATOM 0 HB3 LEU A 32 3.600 -5.774 -5.377 1.00 0.00 H new ATOM 0 HG LEU A 32 1.603 -7.140 -6.890 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.305 -5.240 -7.818 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.016 -5.448 -6.080 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.062 -4.147 -6.636 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.547 -5.793 -8.752 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.313 -4.703 -7.573 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.835 -6.400 -7.684 1.00 0.00 H new ATOM 468 N LEU A 33 3.866 -9.248 -4.252 1.00 0.00 N ATOM 469 CA LEU A 33 4.846 -10.281 -4.711 1.00 0.00 C ATOM 470 C LEU A 33 4.712 -11.567 -3.881 1.00 0.00 C ATOM 471 O LEU A 33 5.269 -12.516 -4.408 1.00 0.00 O ATOM 472 CB LEU A 33 6.230 -9.639 -4.512 1.00 0.00 C ATOM 473 CG LEU A 33 6.409 -9.209 -3.050 1.00 0.00 C ATOM 474 CD1 LEU A 33 7.669 -9.856 -2.474 1.00 0.00 C ATOM 475 CD2 LEU A 33 6.544 -7.685 -2.971 1.00 0.00 C ATOM 0 H LEU A 33 3.649 -9.270 -3.256 1.00 0.00 H new ATOM 0 HA LEU A 33 4.679 -10.569 -5.749 1.00 0.00 H new ATOM 0 HB2 LEU A 33 7.011 -10.347 -4.789 1.00 0.00 H new ATOM 0 HB3 LEU A 33 6.336 -8.775 -5.168 1.00 0.00 H new ATOM 0 HG LEU A 33 5.539 -9.528 -2.476 1.00 0.00 H new ATOM 0 HD11 LEU A 33 7.794 -9.549 -1.436 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.576 -10.941 -2.523 1.00 0.00 H new ATOM 0 HD13 LEU A 33 8.537 -9.540 -3.052 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.671 -7.384 -1.931 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.411 -7.366 -3.549 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.646 -7.219 -3.376 1.00 0.00 H new HETATM 487 N NH2 A 34 3.438 -11.715 -3.587 1.00 0.00 N TER 490 NH2 A 34