USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 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 8 SER OG : rot 24:sc= 0.258 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) 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= -0.898 K(o=-0.9,f=-0.29) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 7.674 2.614 5.359 1.00 0.00 N ATOM 19 CA CYS A 2 7.512 1.239 4.797 1.00 0.00 C ATOM 20 C CYS A 2 6.406 0.482 5.543 1.00 0.00 C ATOM 21 O CYS A 2 6.405 0.406 6.758 1.00 0.00 O ATOM 22 CB CYS A 2 8.868 0.563 5.015 1.00 0.00 C ATOM 23 SG CYS A 2 9.890 0.768 3.535 1.00 0.00 S ATOM 0 HA CYS A 2 7.226 1.255 3.745 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.369 0.999 5.879 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.728 -0.497 5.229 1.00 0.00 H new ATOM 28 N LYS A 3 5.467 -0.080 4.821 1.00 0.00 N ATOM 29 CA LYS A 3 4.356 -0.837 5.476 1.00 0.00 C ATOM 30 C LYS A 3 4.249 -2.246 4.880 1.00 0.00 C ATOM 31 O LYS A 3 4.354 -2.430 3.681 1.00 0.00 O ATOM 32 CB LYS A 3 3.091 -0.030 5.173 1.00 0.00 C ATOM 33 CG LYS A 3 2.680 0.768 6.413 1.00 0.00 C ATOM 34 CD LYS A 3 2.806 2.263 6.120 1.00 0.00 C ATOM 35 CE LYS A 3 2.148 3.062 7.248 1.00 0.00 C ATOM 36 NZ LYS A 3 2.461 4.487 6.947 1.00 0.00 N ATOM 0 H LYS A 3 5.423 -0.046 3.803 1.00 0.00 H new ATOM 0 HA LYS A 3 4.516 -0.957 6.547 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.270 0.646 4.337 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.284 -0.699 4.875 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.654 0.526 6.691 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.312 0.498 7.259 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.856 2.539 6.029 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.331 2.499 5.168 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.072 2.892 7.276 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.542 2.769 8.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.042 5.096 7.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.492 4.621 6.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.067 4.740 6.018 1.00 0.00 H new ATOM 50 N GLY A 4 4.039 -3.240 5.709 1.00 0.00 N ATOM 51 CA GLY A 4 3.921 -4.640 5.198 1.00 0.00 C ATOM 52 C GLY A 4 2.541 -4.848 4.564 1.00 0.00 C ATOM 53 O GLY A 4 1.668 -4.006 4.666 1.00 0.00 O ATOM 0 H GLY A 4 3.944 -3.141 6.720 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.702 -4.835 4.463 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.067 -5.348 6.014 1.00 0.00 H new ATOM 57 N PHE A 5 2.338 -5.967 3.911 1.00 0.00 N ATOM 58 CA PHE A 5 1.014 -6.234 3.266 1.00 0.00 C ATOM 59 C PHE A 5 -0.081 -6.374 4.332 1.00 0.00 C ATOM 60 O PHE A 5 0.101 -7.033 5.340 1.00 0.00 O ATOM 61 CB PHE A 5 1.193 -7.551 2.501 1.00 0.00 C ATOM 62 CG PHE A 5 -0.136 -7.989 1.928 1.00 0.00 C ATOM 63 CD1 PHE A 5 -0.573 -7.477 0.700 1.00 0.00 C ATOM 64 CD2 PHE A 5 -0.933 -8.904 2.628 1.00 0.00 C ATOM 65 CE1 PHE A 5 -1.805 -7.880 0.172 1.00 0.00 C ATOM 66 CE2 PHE A 5 -2.165 -9.307 2.100 1.00 0.00 C ATOM 67 CZ PHE A 5 -2.601 -8.794 0.872 1.00 0.00 C ATOM 0 H PHE A 5 3.031 -6.706 3.797 1.00 0.00 H new ATOM 0 HA PHE A 5 0.711 -5.421 2.606 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.921 -7.422 1.700 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.585 -8.320 3.167 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.041 -6.771 0.160 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.597 -9.299 3.575 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.141 -7.486 -0.776 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.779 -10.013 2.639 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.552 -9.104 0.465 1.00 0.00 H new ATOM 77 N GLY A 6 -1.217 -5.761 4.109 1.00 0.00 N ATOM 78 CA GLY A 6 -2.334 -5.854 5.098 1.00 0.00 C ATOM 79 C GLY A 6 -2.368 -4.606 5.993 1.00 0.00 C ATOM 80 O GLY A 6 -3.220 -4.485 6.854 1.00 0.00 O ATOM 0 H GLY A 6 -1.419 -5.199 3.282 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.284 -5.958 4.573 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.210 -6.746 5.712 1.00 0.00 H new ATOM 84 N LYS A 7 -1.458 -3.678 5.804 1.00 0.00 N ATOM 85 CA LYS A 7 -1.455 -2.447 6.652 1.00 0.00 C ATOM 86 C LYS A 7 -2.319 -1.363 6.004 1.00 0.00 C ATOM 87 O LYS A 7 -2.072 -0.950 4.888 1.00 0.00 O ATOM 88 CB LYS A 7 0.009 -2.005 6.715 1.00 0.00 C ATOM 89 CG LYS A 7 0.766 -2.888 7.709 1.00 0.00 C ATOM 90 CD LYS A 7 0.607 -2.320 9.122 1.00 0.00 C ATOM 91 CE LYS A 7 1.927 -1.687 9.570 1.00 0.00 C ATOM 92 NZ LYS A 7 1.643 -1.101 10.910 1.00 0.00 N ATOM 0 H LYS A 7 -0.720 -3.722 5.101 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.863 -2.629 7.646 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.465 -2.077 5.727 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.072 -0.960 7.019 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.383 -3.908 7.670 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.821 -2.933 7.441 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.189 -1.576 9.139 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.318 -3.112 9.813 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.722 -2.431 9.626 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.256 -0.922 8.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.503 -0.649 11.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.888 -0.391 10.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.340 -1.853 11.561 1.00 0.00 H new ATOM 106 N SER A 8 -3.333 -0.907 6.699 1.00 0.00 N ATOM 107 CA SER A 8 -4.230 0.149 6.132 1.00 0.00 C ATOM 108 C SER A 8 -3.408 1.331 5.600 1.00 0.00 C ATOM 109 O SER A 8 -2.519 1.831 6.264 1.00 0.00 O ATOM 110 CB SER A 8 -5.118 0.594 7.296 1.00 0.00 C ATOM 111 OG SER A 8 -4.302 1.005 8.386 1.00 0.00 O ATOM 0 H SER A 8 -3.579 -1.222 7.638 1.00 0.00 H new ATOM 0 HA SER A 8 -4.816 -0.227 5.294 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.763 1.414 6.982 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.769 -0.224 7.604 1.00 0.00 H new ATOM 0 HG SER A 8 -3.423 1.279 8.051 1.00 0.00 H new ATOM 117 N CYS A 9 -3.702 1.775 4.403 1.00 0.00 N ATOM 118 CA CYS A 9 -2.946 2.922 3.812 1.00 0.00 C ATOM 119 C CYS A 9 -3.769 3.581 2.701 1.00 0.00 C ATOM 120 O CYS A 9 -4.592 2.946 2.065 1.00 0.00 O ATOM 121 CB CYS A 9 -1.667 2.307 3.235 1.00 0.00 C ATOM 122 SG CYS A 9 -0.671 3.606 2.459 1.00 0.00 S ATOM 0 H CYS A 9 -4.436 1.391 3.808 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.729 3.693 4.551 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.096 1.819 4.025 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.918 1.539 2.503 1.00 0.00 H new ATOM 127 N VAL A 10 -3.546 4.847 2.459 1.00 0.00 N ATOM 128 CA VAL A 10 -4.307 5.554 1.387 1.00 0.00 C ATOM 129 C VAL A 10 -3.525 5.501 0.066 1.00 0.00 C ATOM 130 O VAL A 10 -2.364 5.866 0.021 1.00 0.00 O ATOM 131 CB VAL A 10 -4.446 6.999 1.877 1.00 0.00 C ATOM 132 CG1 VAL A 10 -5.046 7.863 0.765 1.00 0.00 C ATOM 133 CG2 VAL A 10 -5.363 7.038 3.104 1.00 0.00 C ATOM 0 H VAL A 10 -2.868 5.422 2.959 1.00 0.00 H new ATOM 0 HA VAL A 10 -5.279 5.098 1.201 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.463 7.385 2.145 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.144 8.890 1.115 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.393 7.838 -0.108 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.029 7.477 0.494 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.461 8.066 3.452 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.346 6.650 2.836 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.935 6.426 3.898 1.00 0.00 H new ATOM 143 N PRO A 11 -4.192 5.051 -0.970 1.00 0.00 N ATOM 144 CA PRO A 11 -3.552 4.958 -2.308 1.00 0.00 C ATOM 145 C PRO A 11 -3.358 6.356 -2.910 1.00 0.00 C ATOM 146 O PRO A 11 -4.100 7.274 -2.616 1.00 0.00 O ATOM 147 CB PRO A 11 -4.550 4.144 -3.127 1.00 0.00 C ATOM 148 CG PRO A 11 -5.869 4.360 -2.458 1.00 0.00 C ATOM 149 CD PRO A 11 -5.589 4.593 -0.997 1.00 0.00 C ATOM 0 HA PRO A 11 -2.562 4.503 -2.278 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.574 4.478 -4.164 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.282 3.088 -3.139 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.386 5.215 -2.893 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.516 3.494 -2.593 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.262 5.340 -0.576 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.721 3.681 -0.415 1.00 0.00 H new ATOM 157 N GLY A 12 -2.366 6.521 -3.750 1.00 0.00 N ATOM 158 CA GLY A 12 -2.120 7.857 -4.373 1.00 0.00 C ATOM 159 C GLY A 12 -0.721 8.347 -3.994 1.00 0.00 C ATOM 160 O GLY A 12 0.098 8.629 -4.849 1.00 0.00 O ATOM 0 H GLY A 12 -1.716 5.787 -4.031 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.211 7.787 -5.457 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.871 8.571 -4.035 1.00 0.00 H new ATOM 164 N LYS A 13 -0.439 8.443 -2.719 1.00 0.00 N ATOM 165 CA LYS A 13 0.913 8.911 -2.279 1.00 0.00 C ATOM 166 C LYS A 13 1.876 7.721 -2.132 1.00 0.00 C ATOM 167 O LYS A 13 3.077 7.901 -2.061 1.00 0.00 O ATOM 168 CB LYS A 13 0.683 9.590 -0.924 1.00 0.00 C ATOM 169 CG LYS A 13 0.222 11.036 -1.142 1.00 0.00 C ATOM 170 CD LYS A 13 -1.307 11.107 -1.068 1.00 0.00 C ATOM 171 CE LYS A 13 -1.723 11.989 0.114 1.00 0.00 C ATOM 172 NZ LYS A 13 -3.211 12.049 0.052 1.00 0.00 N ATOM 0 H LYS A 13 -1.086 8.218 -1.963 1.00 0.00 H new ATOM 0 HA LYS A 13 1.364 9.590 -3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.067 9.041 -0.354 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.602 9.576 -0.338 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.663 11.686 -0.387 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.566 11.395 -2.112 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.708 11.513 -1.997 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.723 10.106 -0.952 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.385 11.565 1.060 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.285 12.984 0.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.568 12.637 0.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.504 12.463 -0.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.601 11.089 0.136 1.00 0.00 H new ATOM 186 N ASN A 14 1.356 6.510 -2.089 1.00 0.00 N ATOM 187 CA ASN A 14 2.227 5.300 -1.952 1.00 0.00 C ATOM 188 C ASN A 14 3.125 5.416 -0.713 1.00 0.00 C ATOM 189 O ASN A 14 4.294 5.743 -0.807 1.00 0.00 O ATOM 190 CB ASN A 14 3.065 5.252 -3.235 1.00 0.00 C ATOM 191 CG ASN A 14 3.686 3.860 -3.390 1.00 0.00 C ATOM 192 OD1 ASN A 14 3.039 2.942 -3.854 1.00 0.00 O ATOM 193 ND2 ASN A 14 4.921 3.663 -3.016 1.00 0.00 N ATOM 0 H ASN A 14 0.357 6.312 -2.144 1.00 0.00 H new ATOM 0 HA ASN A 14 1.640 4.391 -1.823 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.440 5.481 -4.098 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.848 6.009 -3.199 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.342 2.739 -3.113 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.465 4.433 -2.626 1.00 0.00 H new ATOM 200 N GLU A 15 2.583 5.149 0.448 1.00 0.00 N ATOM 201 CA GLU A 15 3.397 5.240 1.697 1.00 0.00 C ATOM 202 C GLU A 15 3.780 3.836 2.188 1.00 0.00 C ATOM 203 O GLU A 15 3.786 3.563 3.374 1.00 0.00 O ATOM 204 CB GLU A 15 2.495 5.950 2.713 1.00 0.00 C ATOM 205 CG GLU A 15 2.225 7.389 2.254 1.00 0.00 C ATOM 206 CD GLU A 15 3.550 8.142 2.086 1.00 0.00 C ATOM 207 OE1 GLU A 15 4.100 8.568 3.089 1.00 0.00 O ATOM 208 OE2 GLU A 15 3.991 8.280 0.956 1.00 0.00 O ATOM 0 H GLU A 15 1.611 4.872 0.585 1.00 0.00 H new ATOM 0 HA GLU A 15 4.331 5.781 1.543 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.554 5.410 2.817 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.970 5.955 3.694 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.679 7.382 1.311 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.596 7.900 2.983 1.00 0.00 H new ATOM 215 N CYS A 16 4.111 2.949 1.280 1.00 0.00 N ATOM 216 CA CYS A 16 4.504 1.563 1.679 1.00 0.00 C ATOM 217 C CYS A 16 5.979 1.317 1.332 1.00 0.00 C ATOM 218 O CYS A 16 6.691 2.222 0.939 1.00 0.00 O ATOM 219 CB CYS A 16 3.594 0.638 0.863 1.00 0.00 C ATOM 220 SG CYS A 16 2.127 0.215 1.837 1.00 0.00 S ATOM 0 H CYS A 16 4.125 3.128 0.276 1.00 0.00 H new ATOM 0 HA CYS A 16 4.395 1.392 2.750 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.298 1.128 -0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.133 -0.268 0.587 1.00 0.00 H new ATOM 225 N CYS A 17 6.442 0.099 1.474 1.00 0.00 N ATOM 226 CA CYS A 17 7.871 -0.205 1.152 1.00 0.00 C ATOM 227 C CYS A 17 8.007 -0.641 -0.313 1.00 0.00 C ATOM 228 O CYS A 17 7.026 -0.795 -1.017 1.00 0.00 O ATOM 229 CB CYS A 17 8.260 -1.346 2.098 1.00 0.00 C ATOM 230 SG CYS A 17 9.944 -1.077 2.711 1.00 0.00 S ATOM 0 H CYS A 17 5.893 -0.697 1.799 1.00 0.00 H new ATOM 0 HA CYS A 17 8.516 0.664 1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.561 -1.394 2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.200 -2.301 1.577 1.00 0.00 H new ATOM 235 N SER A 18 9.218 -0.835 -0.774 1.00 0.00 N ATOM 236 CA SER A 18 9.434 -1.257 -2.194 1.00 0.00 C ATOM 237 C SER A 18 8.740 -2.598 -2.471 1.00 0.00 C ATOM 238 O SER A 18 8.893 -3.551 -1.729 1.00 0.00 O ATOM 239 CB SER A 18 10.950 -1.401 -2.340 1.00 0.00 C ATOM 240 OG SER A 18 11.278 -1.546 -3.716 1.00 0.00 O ATOM 0 H SER A 18 10.070 -0.719 -0.226 1.00 0.00 H new ATOM 0 HA SER A 18 9.020 -0.537 -2.900 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.452 -0.527 -1.925 1.00 0.00 H new ATOM 0 HB3 SER A 18 11.300 -2.266 -1.778 1.00 0.00 H new ATOM 0 HG SER A 18 12.249 -1.637 -3.813 1.00 0.00 H new ATOM 246 N GLY A 19 7.977 -2.672 -3.534 1.00 0.00 N ATOM 247 CA GLY A 19 7.268 -3.945 -3.866 1.00 0.00 C ATOM 248 C GLY A 19 5.818 -3.889 -3.370 1.00 0.00 C ATOM 249 O GLY A 19 4.976 -4.640 -3.824 1.00 0.00 O ATOM 0 H GLY A 19 7.815 -1.905 -4.186 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.285 -4.109 -4.943 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.785 -4.788 -3.407 1.00 0.00 H new ATOM 253 N TYR A 20 5.517 -3.014 -2.437 1.00 0.00 N ATOM 254 CA TYR A 20 4.120 -2.923 -1.914 1.00 0.00 C ATOM 255 C TYR A 20 3.549 -1.523 -2.164 1.00 0.00 C ATOM 256 O TYR A 20 4.223 -0.526 -1.979 1.00 0.00 O ATOM 257 CB TYR A 20 4.230 -3.192 -0.409 1.00 0.00 C ATOM 258 CG TYR A 20 4.991 -4.476 -0.165 1.00 0.00 C ATOM 259 CD1 TYR A 20 4.395 -5.711 -0.452 1.00 0.00 C ATOM 260 CD2 TYR A 20 6.292 -4.429 0.352 1.00 0.00 C ATOM 261 CE1 TYR A 20 5.101 -6.897 -0.223 1.00 0.00 C ATOM 262 CE2 TYR A 20 6.997 -5.616 0.580 1.00 0.00 C ATOM 263 CZ TYR A 20 6.402 -6.850 0.293 1.00 0.00 C ATOM 264 OH TYR A 20 7.097 -8.019 0.520 1.00 0.00 O ATOM 0 H TYR A 20 6.179 -2.361 -2.018 1.00 0.00 H new ATOM 0 HA TYR A 20 3.455 -3.633 -2.406 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.737 -2.361 0.081 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.235 -3.261 0.030 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.392 -5.747 -0.850 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.751 -3.477 0.575 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.642 -7.849 -0.444 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.001 -5.580 0.978 1.00 0.00 H new ATOM 0 HH TYR A 20 7.984 -7.808 0.878 1.00 0.00 H new ATOM 274 N ALA A 21 2.311 -1.447 -2.579 1.00 0.00 N ATOM 275 CA ALA A 21 1.679 -0.119 -2.842 1.00 0.00 C ATOM 276 C ALA A 21 0.302 -0.049 -2.173 1.00 0.00 C ATOM 277 O ALA A 21 -0.432 -1.020 -2.145 1.00 0.00 O ATOM 278 CB ALA A 21 1.540 -0.041 -4.363 1.00 0.00 C ATOM 0 H ALA A 21 1.707 -2.252 -2.748 1.00 0.00 H new ATOM 0 HA ALA A 21 2.269 0.706 -2.444 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.082 0.909 -4.638 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.526 -0.115 -4.823 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.913 -0.861 -4.714 1.00 0.00 H new ATOM 284 N CYS A 22 -0.056 1.093 -1.640 1.00 0.00 N ATOM 285 CA CYS A 22 -1.390 1.228 -0.977 1.00 0.00 C ATOM 286 C CYS A 22 -2.503 1.130 -2.026 1.00 0.00 C ATOM 287 O CYS A 22 -2.413 1.709 -3.093 1.00 0.00 O ATOM 288 CB CYS A 22 -1.385 2.610 -0.317 1.00 0.00 C ATOM 289 SG CYS A 22 0.051 2.748 0.779 1.00 0.00 S ATOM 0 H CYS A 22 0.517 1.937 -1.635 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.568 0.441 -0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.351 3.389 -1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.304 2.758 0.250 1.00 0.00 H new ATOM 294 N ASN A 23 -3.543 0.389 -1.736 1.00 0.00 N ATOM 295 CA ASN A 23 -4.658 0.236 -2.719 1.00 0.00 C ATOM 296 C ASN A 23 -5.958 0.827 -2.162 1.00 0.00 C ATOM 297 O ASN A 23 -6.039 1.199 -1.006 1.00 0.00 O ATOM 298 CB ASN A 23 -4.803 -1.275 -2.916 1.00 0.00 C ATOM 299 CG ASN A 23 -4.164 -1.685 -4.245 1.00 0.00 C ATOM 300 OD1 ASN A 23 -4.857 -1.969 -5.202 1.00 0.00 O ATOM 301 ND2 ASN A 23 -2.863 -1.730 -4.348 1.00 0.00 N ATOM 0 H ASN A 23 -3.668 -0.117 -0.859 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.452 0.759 -3.653 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.326 -1.806 -2.093 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.857 -1.553 -2.907 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.430 -2.003 -5.230 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.279 -1.492 -3.546 1.00 0.00 H new ATOM 308 N SER A 24 -6.976 0.908 -2.983 1.00 0.00 N ATOM 309 CA SER A 24 -8.282 1.467 -2.518 1.00 0.00 C ATOM 310 C SER A 24 -9.284 0.336 -2.246 1.00 0.00 C ATOM 311 O SER A 24 -10.065 0.410 -1.317 1.00 0.00 O ATOM 312 CB SER A 24 -8.772 2.347 -3.669 1.00 0.00 C ATOM 313 OG SER A 24 -9.841 3.165 -3.211 1.00 0.00 O ATOM 0 H SER A 24 -6.958 0.610 -3.958 1.00 0.00 H new ATOM 0 HA SER A 24 -8.178 2.028 -1.589 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.957 2.968 -4.040 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.104 1.726 -4.501 1.00 0.00 H new ATOM 0 HG SER A 24 -10.157 3.732 -3.945 1.00 0.00 H new ATOM 319 N ARG A 25 -9.265 -0.704 -3.051 1.00 0.00 N ATOM 320 CA ARG A 25 -10.217 -1.847 -2.847 1.00 0.00 C ATOM 321 C ARG A 25 -10.160 -2.338 -1.395 1.00 0.00 C ATOM 322 O ARG A 25 -11.166 -2.400 -0.715 1.00 0.00 O ATOM 323 CB ARG A 25 -9.739 -2.946 -3.803 1.00 0.00 C ATOM 324 CG ARG A 25 -10.632 -2.971 -5.047 1.00 0.00 C ATOM 325 CD ARG A 25 -11.465 -4.258 -5.054 1.00 0.00 C ATOM 326 NE ARG A 25 -12.848 -3.823 -5.399 1.00 0.00 N ATOM 327 CZ ARG A 25 -13.297 -3.972 -6.616 1.00 0.00 C ATOM 328 NH1 ARG A 25 -13.116 -3.025 -7.498 1.00 0.00 N ATOM 329 NH2 ARG A 25 -13.927 -5.067 -6.949 1.00 0.00 N ATOM 0 H ARG A 25 -8.630 -0.810 -3.842 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.249 -1.557 -3.044 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.703 -2.766 -4.091 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.768 -3.914 -3.303 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.288 -2.101 -5.054 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.020 -2.916 -5.948 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.082 -4.971 -5.784 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.438 -4.751 -4.082 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.445 -3.408 -4.683 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.624 -2.171 -7.235 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.466 -3.140 -8.449 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.068 -5.804 -6.259 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.278 -5.184 -7.899 1.00 0.00 H new ATOM 343 N ASP A 26 -8.989 -2.673 -0.914 1.00 0.00 N ATOM 344 CA ASP A 26 -8.860 -3.147 0.499 1.00 0.00 C ATOM 345 C ASP A 26 -8.416 -1.998 1.416 1.00 0.00 C ATOM 346 O ASP A 26 -8.405 -2.139 2.624 1.00 0.00 O ATOM 347 CB ASP A 26 -7.790 -4.236 0.458 1.00 0.00 C ATOM 348 CG ASP A 26 -8.408 -5.545 -0.034 1.00 0.00 C ATOM 349 OD1 ASP A 26 -8.541 -5.699 -1.237 1.00 0.00 O ATOM 350 OD2 ASP A 26 -8.739 -6.372 0.800 1.00 0.00 O ATOM 0 H ASP A 26 -8.115 -2.639 -1.439 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.808 -3.516 0.891 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.976 -3.936 -0.202 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.361 -4.375 1.450 1.00 0.00 H new ATOM 355 N LYS A 27 -8.049 -0.866 0.851 1.00 0.00 N ATOM 356 CA LYS A 27 -7.602 0.299 1.680 1.00 0.00 C ATOM 357 C LYS A 27 -6.382 -0.079 2.537 1.00 0.00 C ATOM 358 O LYS A 27 -6.276 0.310 3.685 1.00 0.00 O ATOM 359 CB LYS A 27 -8.807 0.652 2.563 1.00 0.00 C ATOM 360 CG LYS A 27 -9.418 1.975 2.095 1.00 0.00 C ATOM 361 CD LYS A 27 -10.234 2.591 3.236 1.00 0.00 C ATOM 362 CE LYS A 27 -9.669 3.972 3.591 1.00 0.00 C ATOM 363 NZ LYS A 27 -8.637 3.715 4.637 1.00 0.00 N ATOM 0 H LYS A 27 -8.041 -0.702 -0.156 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.293 1.143 1.064 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -9.552 -0.142 2.513 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.496 0.732 3.605 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.631 2.662 1.784 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -10.055 1.807 1.227 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.279 2.680 2.941 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.204 1.940 4.110 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.232 4.455 2.717 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.451 4.634 3.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.207 4.616 4.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.082 3.261 5.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.901 3.089 4.252 1.00 0.00 H new ATOM 377 N TRP A 28 -5.460 -0.832 1.984 1.00 0.00 N ATOM 378 CA TRP A 28 -4.247 -1.233 2.766 1.00 0.00 C ATOM 379 C TRP A 28 -3.028 -1.383 1.846 1.00 0.00 C ATOM 380 O TRP A 28 -3.055 -0.989 0.694 1.00 0.00 O ATOM 381 CB TRP A 28 -4.619 -2.568 3.443 1.00 0.00 C ATOM 382 CG TRP A 28 -4.790 -3.688 2.445 1.00 0.00 C ATOM 383 CD1 TRP A 28 -4.583 -3.613 1.105 1.00 0.00 C ATOM 384 CD2 TRP A 28 -5.205 -5.060 2.709 1.00 0.00 C ATOM 385 NE1 TRP A 28 -4.837 -4.849 0.541 1.00 0.00 N ATOM 386 CE2 TRP A 28 -5.226 -5.772 1.487 1.00 0.00 C ATOM 387 CE3 TRP A 28 -5.562 -5.746 3.882 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -5.587 -7.119 1.431 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -5.927 -7.101 3.830 1.00 0.00 C ATOM 390 CH2 TRP A 28 -5.939 -7.786 2.606 1.00 0.00 C ATOM 0 H TRP A 28 -5.495 -1.185 1.028 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.969 -0.481 3.504 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.843 -2.838 4.160 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.544 -2.442 4.006 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.270 -2.730 0.567 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.747 -5.053 -0.454 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.556 -5.228 4.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -5.594 -7.642 0.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.200 -7.619 4.738 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.220 -8.828 2.573 1.00 0.00 H new ATOM 401 N CYS A 29 -1.962 -1.951 2.347 1.00 0.00 N ATOM 402 CA CYS A 29 -0.744 -2.132 1.506 1.00 0.00 C ATOM 403 C CYS A 29 -0.858 -3.434 0.707 1.00 0.00 C ATOM 404 O CYS A 29 -0.797 -4.517 1.258 1.00 0.00 O ATOM 405 CB CYS A 29 0.423 -2.204 2.493 1.00 0.00 C ATOM 406 SG CYS A 29 1.964 -1.789 1.637 1.00 0.00 S ATOM 0 H CYS A 29 -1.883 -2.297 3.303 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.610 -1.322 0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.257 -1.514 3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.490 -3.204 2.921 1.00 0.00 H new ATOM 411 N LYS A 30 -1.024 -3.335 -0.586 1.00 0.00 N ATOM 412 CA LYS A 30 -1.138 -4.564 -1.425 1.00 0.00 C ATOM 413 C LYS A 30 0.108 -4.708 -2.301 1.00 0.00 C ATOM 414 O LYS A 30 0.698 -3.729 -2.717 1.00 0.00 O ATOM 415 CB LYS A 30 -2.384 -4.355 -2.289 1.00 0.00 C ATOM 416 CG LYS A 30 -2.886 -5.712 -2.796 1.00 0.00 C ATOM 417 CD LYS A 30 -3.829 -5.507 -3.985 1.00 0.00 C ATOM 418 CE LYS A 30 -3.163 -6.019 -5.270 1.00 0.00 C ATOM 419 NZ LYS A 30 -3.510 -7.469 -5.344 1.00 0.00 N ATOM 0 H LYS A 30 -1.086 -2.455 -1.098 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.218 -5.470 -0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.163 -3.860 -1.709 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.151 -3.703 -3.131 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.042 -6.334 -3.093 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.405 -6.240 -1.996 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.766 -6.037 -3.814 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.075 -4.450 -4.088 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.531 -5.482 -6.144 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.083 -5.874 -5.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.087 -7.884 -6.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.141 -7.958 -4.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.544 -7.577 -5.382 1.00 0.00 H new ATOM 433 N VAL A 31 0.515 -5.921 -2.581 1.00 0.00 N ATOM 434 CA VAL A 31 1.730 -6.128 -3.430 1.00 0.00 C ATOM 435 C VAL A 31 1.536 -5.484 -4.811 1.00 0.00 C ATOM 436 O VAL A 31 0.462 -5.527 -5.383 1.00 0.00 O ATOM 437 CB VAL A 31 1.892 -7.650 -3.550 1.00 0.00 C ATOM 438 CG1 VAL A 31 0.751 -8.240 -4.387 1.00 0.00 C ATOM 439 CG2 VAL A 31 3.230 -7.966 -4.222 1.00 0.00 C ATOM 0 H VAL A 31 0.060 -6.776 -2.260 1.00 0.00 H new ATOM 0 HA VAL A 31 2.616 -5.666 -2.994 1.00 0.00 H new ATOM 0 HB VAL A 31 1.865 -8.090 -2.553 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.877 -9.320 -4.465 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.203 -8.020 -3.908 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.766 -7.800 -5.384 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.348 -9.046 -4.308 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.253 -7.518 -5.215 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.044 -7.559 -3.622 1.00 0.00 H new