USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 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+ 173:sc= -0.219 (180deg=-0.394) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 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= -0.216 X(o=-0.22,f=0) 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 7.948 5.808 1.847 1.00 0.00 N ATOM 19 CA CYS A 2 7.906 4.380 1.410 1.00 0.00 C ATOM 20 C CYS A 2 7.404 3.492 2.556 1.00 0.00 C ATOM 21 O CYS A 2 8.111 3.239 3.514 1.00 0.00 O ATOM 22 CB CYS A 2 9.351 4.030 1.045 1.00 0.00 C ATOM 23 SG CYS A 2 9.539 4.043 -0.755 1.00 0.00 S ATOM 0 HA CYS A 2 7.230 4.224 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.036 4.747 1.498 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.610 3.048 1.441 1.00 0.00 H new ATOM 28 N LYS A 3 6.185 3.021 2.461 1.00 0.00 N ATOM 29 CA LYS A 3 5.624 2.148 3.540 1.00 0.00 C ATOM 30 C LYS A 3 5.916 0.673 3.235 1.00 0.00 C ATOM 31 O LYS A 3 5.964 0.266 2.088 1.00 0.00 O ATOM 32 CB LYS A 3 4.115 2.410 3.526 1.00 0.00 C ATOM 33 CG LYS A 3 3.826 3.799 4.104 1.00 0.00 C ATOM 34 CD LYS A 3 2.431 4.257 3.666 1.00 0.00 C ATOM 35 CE LYS A 3 2.467 5.748 3.317 1.00 0.00 C ATOM 36 NZ LYS A 3 1.042 6.188 3.339 1.00 0.00 N ATOM 0 H LYS A 3 5.553 3.203 1.682 1.00 0.00 H new ATOM 0 HA LYS A 3 6.064 2.365 4.513 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.734 2.343 2.507 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.599 1.648 4.110 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.886 3.771 5.192 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.578 4.510 3.762 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.102 3.679 2.803 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.711 4.077 4.464 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.063 6.307 4.038 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.915 5.913 2.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.996 7.221 3.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.526 5.731 2.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.610 5.919 4.246 1.00 0.00 H new ATOM 50 N GLY A 4 6.109 -0.128 4.254 1.00 0.00 N ATOM 51 CA GLY A 4 6.397 -1.578 4.032 1.00 0.00 C ATOM 52 C GLY A 4 5.082 -2.359 3.930 1.00 0.00 C ATOM 53 O GLY A 4 4.009 -1.807 4.081 1.00 0.00 O ATOM 0 H GLY A 4 6.079 0.161 5.232 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.979 -1.707 3.119 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.000 -1.968 4.852 1.00 0.00 H new ATOM 57 N PHE A 5 5.159 -3.643 3.673 1.00 0.00 N ATOM 58 CA PHE A 5 3.914 -4.468 3.559 1.00 0.00 C ATOM 59 C PHE A 5 3.227 -4.595 4.927 1.00 0.00 C ATOM 60 O PHE A 5 3.877 -4.736 5.946 1.00 0.00 O ATOM 61 CB PHE A 5 4.391 -5.840 3.065 1.00 0.00 C ATOM 62 CG PHE A 5 3.254 -6.834 3.133 1.00 0.00 C ATOM 63 CD1 PHE A 5 2.267 -6.841 2.142 1.00 0.00 C ATOM 64 CD2 PHE A 5 3.188 -7.749 4.192 1.00 0.00 C ATOM 65 CE1 PHE A 5 1.214 -7.761 2.208 1.00 0.00 C ATOM 66 CE2 PHE A 5 2.136 -8.668 4.258 1.00 0.00 C ATOM 67 CZ PHE A 5 1.149 -8.675 3.266 1.00 0.00 C ATOM 0 H PHE A 5 6.030 -4.156 3.537 1.00 0.00 H new ATOM 0 HA PHE A 5 3.185 -4.021 2.883 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.756 -5.761 2.041 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.225 -6.186 3.675 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.317 -6.136 1.325 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.950 -7.745 4.958 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.452 -7.766 1.443 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.085 -9.373 5.075 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.337 -9.386 3.317 1.00 0.00 H new ATOM 77 N GLY A 6 1.916 -4.548 4.950 1.00 0.00 N ATOM 78 CA GLY A 6 1.180 -4.667 6.245 1.00 0.00 C ATOM 79 C GLY A 6 1.294 -3.356 7.032 1.00 0.00 C ATOM 80 O GLY A 6 1.357 -3.361 8.247 1.00 0.00 O ATOM 0 H GLY A 6 1.325 -4.432 4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.132 -4.899 6.058 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.589 -5.490 6.831 1.00 0.00 H new ATOM 84 N LYS A 7 1.321 -2.236 6.349 1.00 0.00 N ATOM 85 CA LYS A 7 1.431 -0.921 7.052 1.00 0.00 C ATOM 86 C LYS A 7 0.207 -0.056 6.738 1.00 0.00 C ATOM 87 O LYS A 7 -0.161 0.115 5.591 1.00 0.00 O ATOM 88 CB LYS A 7 2.702 -0.274 6.496 1.00 0.00 C ATOM 89 CG LYS A 7 3.935 -0.961 7.092 1.00 0.00 C ATOM 90 CD LYS A 7 4.317 -0.284 8.412 1.00 0.00 C ATOM 91 CE LYS A 7 5.163 0.962 8.126 1.00 0.00 C ATOM 92 NZ LYS A 7 6.572 0.475 8.079 1.00 0.00 N ATOM 0 H LYS A 7 1.271 -2.177 5.332 1.00 0.00 H new ATOM 0 HA LYS A 7 1.475 -1.034 8.135 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.718 -0.356 5.409 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.715 0.789 6.735 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.728 -2.018 7.261 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.768 -0.907 6.391 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.419 -0.007 8.963 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.875 -0.978 9.040 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.875 1.426 7.183 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.032 1.714 8.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.209 1.274 7.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.821 0.045 8.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.669 -0.234 7.325 1.00 0.00 H new ATOM 106 N SER A 8 -0.425 0.486 7.751 1.00 0.00 N ATOM 107 CA SER A 8 -1.633 1.341 7.525 1.00 0.00 C ATOM 108 C SER A 8 -1.303 2.502 6.578 1.00 0.00 C ATOM 109 O SER A 8 -0.471 3.340 6.875 1.00 0.00 O ATOM 110 CB SER A 8 -2.016 1.870 8.908 1.00 0.00 C ATOM 111 OG SER A 8 -2.668 0.841 9.641 1.00 0.00 O ATOM 0 H SER A 8 -0.155 0.373 8.728 1.00 0.00 H new ATOM 0 HA SER A 8 -2.446 0.781 7.063 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.126 2.204 9.441 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.673 2.735 8.810 1.00 0.00 H new ATOM 0 HG SER A 8 -2.913 1.177 10.529 1.00 0.00 H new ATOM 117 N CYS A 9 -1.953 2.553 5.442 1.00 0.00 N ATOM 118 CA CYS A 9 -1.688 3.654 4.466 1.00 0.00 C ATOM 119 C CYS A 9 -2.994 4.082 3.782 1.00 0.00 C ATOM 120 O CYS A 9 -4.005 3.410 3.878 1.00 0.00 O ATOM 121 CB CYS A 9 -0.708 3.059 3.449 1.00 0.00 C ATOM 122 SG CYS A 9 -1.580 1.927 2.335 1.00 0.00 S ATOM 0 H CYS A 9 -2.658 1.877 5.148 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.279 4.543 4.946 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.238 3.857 2.874 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.090 2.528 3.968 1.00 0.00 H new ATOM 127 N VAL A 10 -2.979 5.198 3.096 1.00 0.00 N ATOM 128 CA VAL A 10 -4.220 5.671 2.408 1.00 0.00 C ATOM 129 C VAL A 10 -4.170 5.330 0.908 1.00 0.00 C ATOM 130 O VAL A 10 -3.220 5.670 0.225 1.00 0.00 O ATOM 131 CB VAL A 10 -4.260 7.192 2.639 1.00 0.00 C ATOM 132 CG1 VAL A 10 -3.132 7.886 1.863 1.00 0.00 C ATOM 133 CG2 VAL A 10 -5.612 7.742 2.172 1.00 0.00 C ATOM 0 H VAL A 10 -2.164 5.800 2.983 1.00 0.00 H new ATOM 0 HA VAL A 10 -5.116 5.188 2.799 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.126 7.388 3.703 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.177 8.961 2.039 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.169 7.503 2.201 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.248 7.688 0.797 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.642 8.819 2.335 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.743 7.532 1.111 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.413 7.267 2.738 1.00 0.00 H new ATOM 143 N PRO A 11 -5.203 4.663 0.443 1.00 0.00 N ATOM 144 CA PRO A 11 -5.279 4.271 -0.989 1.00 0.00 C ATOM 145 C PRO A 11 -5.626 5.487 -1.864 1.00 0.00 C ATOM 146 O PRO A 11 -5.991 6.536 -1.366 1.00 0.00 O ATOM 147 CB PRO A 11 -6.402 3.237 -1.019 1.00 0.00 C ATOM 148 CG PRO A 11 -7.260 3.552 0.165 1.00 0.00 C ATOM 149 CD PRO A 11 -6.381 4.209 1.199 1.00 0.00 C ATOM 0 HA PRO A 11 -4.338 3.881 -1.376 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.972 3.302 -1.946 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.005 2.224 -0.959 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.078 4.214 -0.119 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.710 2.643 0.565 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.890 5.044 1.681 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.102 3.509 1.986 1.00 0.00 H new ATOM 157 N GLY A 12 -5.514 5.349 -3.163 1.00 0.00 N ATOM 158 CA GLY A 12 -5.834 6.490 -4.074 1.00 0.00 C ATOM 159 C GLY A 12 -4.568 6.922 -4.819 1.00 0.00 C ATOM 160 O GLY A 12 -4.449 6.730 -6.014 1.00 0.00 O ATOM 0 H GLY A 12 -5.214 4.494 -3.631 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.605 6.195 -4.786 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.234 7.326 -3.500 1.00 0.00 H new ATOM 164 N LYS A 13 -3.621 7.500 -4.119 1.00 0.00 N ATOM 165 CA LYS A 13 -2.353 7.944 -4.783 1.00 0.00 C ATOM 166 C LYS A 13 -1.226 6.920 -4.563 1.00 0.00 C ATOM 167 O LYS A 13 -0.105 7.133 -4.987 1.00 0.00 O ATOM 168 CB LYS A 13 -2.002 9.278 -4.116 1.00 0.00 C ATOM 169 CG LYS A 13 -2.596 10.432 -4.929 1.00 0.00 C ATOM 170 CD LYS A 13 -1.557 10.947 -5.930 1.00 0.00 C ATOM 171 CE LYS A 13 -0.554 11.857 -5.211 1.00 0.00 C ATOM 172 NZ LYS A 13 -1.121 13.231 -5.323 1.00 0.00 N ATOM 0 H LYS A 13 -3.671 7.684 -3.117 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.475 8.040 -5.862 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.390 9.300 -3.098 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.920 9.388 -4.047 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.488 10.096 -5.457 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.904 11.238 -4.263 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.036 10.108 -6.392 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.051 11.496 -6.732 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.435 11.564 -4.168 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.432 11.799 -5.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.487 13.908 -4.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.217 13.486 -6.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.056 13.259 -4.868 1.00 0.00 H new ATOM 186 N ASN A 14 -1.514 5.811 -3.910 1.00 0.00 N ATOM 187 CA ASN A 14 -0.469 4.765 -3.660 1.00 0.00 C ATOM 188 C ASN A 14 0.764 5.377 -2.980 1.00 0.00 C ATOM 189 O ASN A 14 1.834 5.456 -3.558 1.00 0.00 O ATOM 190 CB ASN A 14 -0.116 4.200 -5.041 1.00 0.00 C ATOM 191 CG ASN A 14 -1.289 3.368 -5.564 1.00 0.00 C ATOM 192 OD1 ASN A 14 -1.429 2.211 -5.219 1.00 0.00 O ATOM 193 ND2 ASN A 14 -2.148 3.913 -6.382 1.00 0.00 N ATOM 0 H ASN A 14 -2.437 5.588 -3.538 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.830 3.984 -2.990 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.105 5.013 -5.733 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.781 3.584 -4.976 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.936 3.368 -6.731 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.031 4.884 -6.672 1.00 0.00 H new ATOM 200 N GLU A 15 0.618 5.801 -1.749 1.00 0.00 N ATOM 201 CA GLU A 15 1.774 6.401 -1.011 1.00 0.00 C ATOM 202 C GLU A 15 2.769 5.312 -0.577 1.00 0.00 C ATOM 203 O GLU A 15 3.887 5.606 -0.195 1.00 0.00 O ATOM 204 CB GLU A 15 1.155 7.077 0.215 1.00 0.00 C ATOM 205 CG GLU A 15 0.567 8.433 -0.186 1.00 0.00 C ATOM 206 CD GLU A 15 0.766 9.433 0.955 1.00 0.00 C ATOM 207 OE1 GLU A 15 0.082 9.303 1.958 1.00 0.00 O ATOM 208 OE2 GLU A 15 1.601 10.311 0.806 1.00 0.00 O ATOM 0 H GLU A 15 -0.254 5.758 -1.222 1.00 0.00 H new ATOM 0 HA GLU A 15 2.331 7.103 -1.632 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.376 6.443 0.638 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.911 7.212 0.989 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.051 8.798 -1.092 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.494 8.329 -0.412 1.00 0.00 H new ATOM 215 N CYS A 16 2.375 4.059 -0.632 1.00 0.00 N ATOM 216 CA CYS A 16 3.300 2.957 -0.224 1.00 0.00 C ATOM 217 C CYS A 16 4.515 2.897 -1.165 1.00 0.00 C ATOM 218 O CYS A 16 4.515 3.483 -2.233 1.00 0.00 O ATOM 219 CB CYS A 16 2.465 1.680 -0.342 1.00 0.00 C ATOM 220 SG CYS A 16 3.188 0.388 0.695 1.00 0.00 S ATOM 0 H CYS A 16 1.452 3.755 -0.942 1.00 0.00 H new ATOM 0 HA CYS A 16 3.692 3.100 0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.438 1.875 -0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.430 1.350 -1.380 1.00 0.00 H new ATOM 225 N CYS A 17 5.549 2.193 -0.773 1.00 0.00 N ATOM 226 CA CYS A 17 6.770 2.091 -1.635 1.00 0.00 C ATOM 227 C CYS A 17 6.520 1.142 -2.817 1.00 0.00 C ATOM 228 O CYS A 17 5.572 0.376 -2.820 1.00 0.00 O ATOM 229 CB CYS A 17 7.857 1.526 -0.715 1.00 0.00 C ATOM 230 SG CYS A 17 9.483 2.092 -1.276 1.00 0.00 S ATOM 0 H CYS A 17 5.601 1.683 0.109 1.00 0.00 H new ATOM 0 HA CYS A 17 7.051 3.054 -2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.683 1.849 0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.819 0.437 -0.717 1.00 0.00 H new ATOM 235 N SER A 18 7.371 1.187 -3.818 1.00 0.00 N ATOM 236 CA SER A 18 7.196 0.290 -5.006 1.00 0.00 C ATOM 237 C SER A 18 7.119 -1.176 -4.561 1.00 0.00 C ATOM 238 O SER A 18 7.816 -1.598 -3.655 1.00 0.00 O ATOM 239 CB SER A 18 8.431 0.525 -5.882 1.00 0.00 C ATOM 240 OG SER A 18 9.607 0.232 -5.137 1.00 0.00 O ATOM 0 H SER A 18 8.180 1.807 -3.862 1.00 0.00 H new ATOM 0 HA SER A 18 6.274 0.505 -5.546 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.385 -0.105 -6.770 1.00 0.00 H new ATOM 0 HB3 SER A 18 8.454 1.559 -6.226 1.00 0.00 H new ATOM 0 HG SER A 18 10.396 0.381 -5.699 1.00 0.00 H new ATOM 246 N GLY A 19 6.265 -1.948 -5.184 1.00 0.00 N ATOM 247 CA GLY A 19 6.120 -3.381 -4.796 1.00 0.00 C ATOM 248 C GLY A 19 4.848 -3.545 -3.961 1.00 0.00 C ATOM 249 O GLY A 19 4.067 -4.452 -4.177 1.00 0.00 O ATOM 0 H GLY A 19 5.660 -1.645 -5.947 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.070 -4.009 -5.686 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.990 -3.706 -4.225 1.00 0.00 H new ATOM 253 N TYR A 20 4.631 -2.663 -3.012 1.00 0.00 N ATOM 254 CA TYR A 20 3.405 -2.753 -2.161 1.00 0.00 C ATOM 255 C TYR A 20 2.420 -1.645 -2.551 1.00 0.00 C ATOM 256 O TYR A 20 2.798 -0.502 -2.731 1.00 0.00 O ATOM 257 CB TYR A 20 3.891 -2.560 -0.720 1.00 0.00 C ATOM 258 CG TYR A 20 4.899 -3.632 -0.365 1.00 0.00 C ATOM 259 CD1 TYR A 20 4.603 -4.982 -0.595 1.00 0.00 C ATOM 260 CD2 TYR A 20 6.132 -3.272 0.195 1.00 0.00 C ATOM 261 CE1 TYR A 20 5.538 -5.970 -0.267 1.00 0.00 C ATOM 262 CE2 TYR A 20 7.066 -4.261 0.524 1.00 0.00 C ATOM 263 CZ TYR A 20 6.770 -5.610 0.293 1.00 0.00 C ATOM 264 OH TYR A 20 7.691 -6.584 0.619 1.00 0.00 O ATOM 0 H TYR A 20 5.252 -1.885 -2.792 1.00 0.00 H new ATOM 0 HA TYR A 20 2.887 -3.704 -2.283 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.342 -1.574 -0.609 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.045 -2.603 -0.034 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.653 -5.260 -1.026 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.361 -2.232 0.373 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.309 -7.010 -0.446 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.016 -3.983 0.956 1.00 0.00 H new ATOM 0 HH TYR A 20 8.492 -6.164 0.996 1.00 0.00 H new ATOM 274 N ALA A 21 1.160 -1.978 -2.687 1.00 0.00 N ATOM 275 CA ALA A 21 0.142 -0.952 -3.071 1.00 0.00 C ATOM 276 C ALA A 21 -0.932 -0.829 -1.983 1.00 0.00 C ATOM 277 O ALA A 21 -1.317 -1.806 -1.366 1.00 0.00 O ATOM 278 CB ALA A 21 -0.470 -1.476 -4.372 1.00 0.00 C ATOM 0 H ALA A 21 0.792 -2.919 -2.548 1.00 0.00 H new ATOM 0 HA ALA A 21 0.580 0.039 -3.192 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.230 -0.778 -4.723 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.310 -1.574 -5.127 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.926 -2.450 -4.193 1.00 0.00 H new ATOM 284 N CYS A 22 -1.422 0.366 -1.750 1.00 0.00 N ATOM 285 CA CYS A 22 -2.477 0.558 -0.708 1.00 0.00 C ATOM 286 C CYS A 22 -3.809 -0.021 -1.199 1.00 0.00 C ATOM 287 O CYS A 22 -4.368 0.433 -2.180 1.00 0.00 O ATOM 288 CB CYS A 22 -2.590 2.073 -0.514 1.00 0.00 C ATOM 289 SG CYS A 22 -1.204 2.661 0.491 1.00 0.00 S ATOM 0 H CYS A 22 -1.136 1.215 -2.237 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.229 0.052 0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.589 2.575 -1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.534 2.318 -0.028 1.00 0.00 H new ATOM 294 N ASN A 23 -4.315 -1.024 -0.526 1.00 0.00 N ATOM 295 CA ASN A 23 -5.608 -1.642 -0.955 1.00 0.00 C ATOM 296 C ASN A 23 -6.792 -0.930 -0.290 1.00 0.00 C ATOM 297 O ASN A 23 -6.645 -0.268 0.722 1.00 0.00 O ATOM 298 CB ASN A 23 -5.530 -3.100 -0.493 1.00 0.00 C ATOM 299 CG ASN A 23 -4.943 -3.963 -1.615 1.00 0.00 C ATOM 300 OD1 ASN A 23 -5.644 -4.748 -2.222 1.00 0.00 O ATOM 301 ND2 ASN A 23 -3.677 -3.851 -1.917 1.00 0.00 N ATOM 0 H ASN A 23 -3.889 -1.442 0.301 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.759 -1.563 -2.032 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.910 -3.176 0.401 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.523 -3.461 -0.224 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.278 -4.422 -2.662 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.088 -3.192 -1.408 1.00 0.00 H new ATOM 308 N SER A 24 -7.966 -1.066 -0.856 1.00 0.00 N ATOM 309 CA SER A 24 -9.173 -0.406 -0.266 1.00 0.00 C ATOM 310 C SER A 24 -9.929 -1.373 0.662 1.00 0.00 C ATOM 311 O SER A 24 -11.002 -1.060 1.143 1.00 0.00 O ATOM 312 CB SER A 24 -10.042 -0.030 -1.467 1.00 0.00 C ATOM 313 OG SER A 24 -9.499 1.122 -2.100 1.00 0.00 O ATOM 0 H SER A 24 -8.141 -1.607 -1.703 1.00 0.00 H new ATOM 0 HA SER A 24 -8.907 0.460 0.340 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.086 -0.860 -2.172 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.064 0.167 -1.143 1.00 0.00 H new ATOM 0 HG SER A 24 -10.054 1.364 -2.871 1.00 0.00 H new ATOM 319 N ARG A 25 -9.382 -2.540 0.921 1.00 0.00 N ATOM 320 CA ARG A 25 -10.072 -3.517 1.818 1.00 0.00 C ATOM 321 C ARG A 25 -9.368 -3.572 3.179 1.00 0.00 C ATOM 322 O ARG A 25 -9.989 -3.413 4.212 1.00 0.00 O ATOM 323 CB ARG A 25 -9.966 -4.866 1.099 1.00 0.00 C ATOM 324 CG ARG A 25 -11.359 -5.487 0.968 1.00 0.00 C ATOM 325 CD ARG A 25 -11.232 -7.010 0.876 1.00 0.00 C ATOM 326 NE ARG A 25 -12.633 -7.517 0.931 1.00 0.00 N ATOM 327 CZ ARG A 25 -13.062 -8.352 0.023 1.00 0.00 C ATOM 328 NH1 ARG A 25 -13.484 -7.903 -1.130 1.00 0.00 N ATOM 329 NH2 ARG A 25 -13.070 -9.637 0.269 1.00 0.00 N ATOM 0 H ARG A 25 -8.487 -2.855 0.548 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.109 -3.242 2.008 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.523 -4.730 0.112 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.309 -5.535 1.654 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.973 -5.214 1.826 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.860 -5.099 0.081 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.740 -7.310 -0.049 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.636 -7.407 1.698 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.257 -7.212 1.678 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.478 -6.901 -1.320 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.819 -8.555 -1.839 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.741 -9.986 1.169 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.405 -10.290 -0.440 1.00 0.00 H new ATOM 343 N ASP A 26 -8.075 -3.790 3.185 1.00 0.00 N ATOM 344 CA ASP A 26 -7.323 -3.849 4.478 1.00 0.00 C ATOM 345 C ASP A 26 -6.792 -2.458 4.867 1.00 0.00 C ATOM 346 O ASP A 26 -6.265 -2.274 5.949 1.00 0.00 O ATOM 347 CB ASP A 26 -6.161 -4.814 4.222 1.00 0.00 C ATOM 348 CG ASP A 26 -6.661 -6.259 4.300 1.00 0.00 C ATOM 349 OD1 ASP A 26 -7.210 -6.730 3.317 1.00 0.00 O ATOM 350 OD2 ASP A 26 -6.482 -6.871 5.341 1.00 0.00 O ATOM 0 H ASP A 26 -7.507 -3.930 2.349 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.958 -4.180 5.300 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.726 -4.622 3.241 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.373 -4.652 4.957 1.00 0.00 H new ATOM 355 N LYS A 27 -6.929 -1.478 3.994 1.00 0.00 N ATOM 356 CA LYS A 27 -6.440 -0.093 4.300 1.00 0.00 C ATOM 357 C LYS A 27 -4.942 -0.099 4.648 1.00 0.00 C ATOM 358 O LYS A 27 -4.497 0.638 5.509 1.00 0.00 O ATOM 359 CB LYS A 27 -7.274 0.377 5.499 1.00 0.00 C ATOM 360 CG LYS A 27 -7.597 1.865 5.344 1.00 0.00 C ATOM 361 CD LYS A 27 -7.998 2.449 6.702 1.00 0.00 C ATOM 362 CE LYS A 27 -8.546 3.867 6.509 1.00 0.00 C ATOM 363 NZ LYS A 27 -7.355 4.763 6.582 1.00 0.00 N ATOM 0 H LYS A 27 -7.363 -1.583 3.077 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.552 0.570 3.442 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.196 -0.201 5.564 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.726 0.208 6.426 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.731 2.396 4.950 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.406 1.999 4.626 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.752 1.818 7.173 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.137 2.469 7.370 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.054 3.965 5.550 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.273 4.116 7.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.656 5.751 6.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.895 4.655 7.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.683 4.509 5.830 1.00 0.00 H new ATOM 377 N TRP A 28 -4.161 -0.916 3.982 1.00 0.00 N ATOM 378 CA TRP A 28 -2.695 -0.953 4.277 1.00 0.00 C ATOM 379 C TRP A 28 -1.892 -1.307 3.018 1.00 0.00 C ATOM 380 O TRP A 28 -2.418 -1.324 1.920 1.00 0.00 O ATOM 381 CB TRP A 28 -2.522 -2.011 5.388 1.00 0.00 C ATOM 382 CG TRP A 28 -2.734 -3.417 4.883 1.00 0.00 C ATOM 383 CD1 TRP A 28 -3.089 -3.775 3.623 1.00 0.00 C ATOM 384 CD2 TRP A 28 -2.604 -4.662 5.630 1.00 0.00 C ATOM 385 NE1 TRP A 28 -3.178 -5.152 3.554 1.00 0.00 N ATOM 386 CE2 TRP A 28 -2.891 -5.744 4.765 1.00 0.00 C ATOM 387 CE3 TRP A 28 -2.267 -4.953 6.965 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -2.846 -7.067 5.207 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -2.221 -6.283 7.413 1.00 0.00 C ATOM 390 CH2 TRP A 28 -2.510 -7.337 6.536 1.00 0.00 C ATOM 0 H TRP A 28 -4.474 -1.555 3.251 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.320 0.017 4.601 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.522 -1.928 5.812 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.228 -1.807 6.193 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.272 -3.093 2.806 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.426 -5.668 2.710 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.042 -4.148 7.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.069 -7.876 4.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.961 -6.495 8.440 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -2.473 -8.358 6.887 1.00 0.00 H new ATOM 401 N CYS A 29 -0.623 -1.584 3.170 1.00 0.00 N ATOM 402 CA CYS A 29 0.217 -1.934 1.986 1.00 0.00 C ATOM 403 C CYS A 29 0.111 -3.431 1.681 1.00 0.00 C ATOM 404 O CYS A 29 0.129 -4.258 2.574 1.00 0.00 O ATOM 405 CB CYS A 29 1.646 -1.576 2.388 1.00 0.00 C ATOM 406 SG CYS A 29 1.891 0.208 2.231 1.00 0.00 S ATOM 0 H CYS A 29 -0.132 -1.583 4.064 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.101 -1.402 1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.835 -1.890 3.414 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.357 -2.108 1.755 1.00 0.00 H new ATOM 411 N LYS A 30 0.008 -3.780 0.425 1.00 0.00 N ATOM 412 CA LYS A 30 -0.090 -5.222 0.048 1.00 0.00 C ATOM 413 C LYS A 30 0.767 -5.497 -1.191 1.00 0.00 C ATOM 414 O LYS A 30 0.834 -4.691 -2.100 1.00 0.00 O ATOM 415 CB LYS A 30 -1.572 -5.462 -0.250 1.00 0.00 C ATOM 416 CG LYS A 30 -2.005 -6.792 0.371 1.00 0.00 C ATOM 417 CD LYS A 30 -3.231 -7.330 -0.367 1.00 0.00 C ATOM 418 CE LYS A 30 -3.343 -8.840 -0.133 1.00 0.00 C ATOM 419 NZ LYS A 30 -4.748 -9.188 -0.490 1.00 0.00 N ATOM 0 H LYS A 30 -0.013 -3.127 -0.358 1.00 0.00 H new ATOM 0 HA LYS A 30 0.270 -5.882 0.837 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.172 -4.647 0.154 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.740 -5.479 -1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.190 -7.513 0.315 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.236 -6.653 1.427 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.132 -6.828 -0.013 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.148 -7.121 -1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.632 -9.388 -0.752 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.126 -9.095 0.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.898 -10.208 -0.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.403 -8.657 0.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.925 -8.942 -1.485 1.00 0.00 H new ATOM 433 N VAL A 31 1.427 -6.628 -1.231 1.00 0.00 N ATOM 434 CA VAL A 31 2.290 -6.956 -2.410 1.00 0.00 C ATOM 435 C VAL A 31 1.442 -7.068 -3.684 1.00 0.00 C ATOM 436 O VAL A 31 0.358 -7.624 -3.676 1.00 0.00 O ATOM 437 CB VAL A 31 2.962 -8.295 -2.068 1.00 0.00 C ATOM 438 CG1 VAL A 31 1.941 -9.438 -2.130 1.00 0.00 C ATOM 439 CG2 VAL A 31 4.089 -8.565 -3.069 1.00 0.00 C ATOM 0 H VAL A 31 1.406 -7.338 -0.499 1.00 0.00 H new ATOM 0 HA VAL A 31 3.030 -6.180 -2.602 1.00 0.00 H new ATOM 0 HB VAL A 31 3.367 -8.240 -1.057 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.433 -10.379 -1.885 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.141 -9.250 -1.414 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.523 -9.498 -3.135 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.568 -9.514 -2.830 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.677 -8.610 -4.077 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.825 -7.763 -3.014 1.00 0.00 H new