USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) 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 32:sc= 0.457 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=-0.13) 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= -1.6 X(o=-1.6,f=-1.6) 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 1 N GLU A 1 12.248 4.897 1.266 1.00 0.00 N ATOM 2 CA GLU A 1 10.799 4.968 0.908 1.00 0.00 C ATOM 3 C GLU A 1 10.141 3.595 1.092 1.00 0.00 C ATOM 4 O GLU A 1 10.129 2.773 0.194 1.00 0.00 O ATOM 5 CB GLU A 1 10.769 5.394 -0.564 1.00 0.00 C ATOM 6 CG GLU A 1 10.721 6.923 -0.657 1.00 0.00 C ATOM 7 CD GLU A 1 9.441 7.357 -1.379 1.00 0.00 C ATOM 8 OE1 GLU A 1 8.400 7.378 -0.741 1.00 0.00 O ATOM 9 OE2 GLU A 1 9.523 7.662 -2.558 1.00 0.00 O ATOM 0 H1 GLU A 1 12.684 5.833 1.138 1.00 0.00 H new ATOM 0 H2 GLU A 1 12.346 4.603 2.259 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.724 4.206 0.651 1.00 0.00 H new ATOM 0 HA GLU A 1 10.251 5.667 1.540 1.00 0.00 H new ATOM 0 HB2 GLU A 1 11.651 5.016 -1.080 1.00 0.00 H new ATOM 0 HB3 GLU A 1 9.900 4.962 -1.060 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.752 7.359 0.342 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.595 7.292 -1.193 1.00 0.00 H new ATOM 18 N CYS A 2 9.599 3.345 2.258 1.00 0.00 N ATOM 19 CA CYS A 2 8.941 2.029 2.522 1.00 0.00 C ATOM 20 C CYS A 2 7.842 2.189 3.582 1.00 0.00 C ATOM 21 O CYS A 2 8.069 2.734 4.646 1.00 0.00 O ATOM 22 CB CYS A 2 10.066 1.126 3.038 1.00 0.00 C ATOM 23 SG CYS A 2 9.367 -0.412 3.692 1.00 0.00 S ATOM 0 H CYS A 2 9.584 3.998 3.041 1.00 0.00 H new ATOM 0 HA CYS A 2 8.462 1.616 1.634 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.766 0.904 2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.629 1.640 3.817 1.00 0.00 H new ATOM 28 N LYS A 3 6.656 1.712 3.296 1.00 0.00 N ATOM 29 CA LYS A 3 5.537 1.826 4.282 1.00 0.00 C ATOM 30 C LYS A 3 5.291 0.473 4.959 1.00 0.00 C ATOM 31 O LYS A 3 5.663 -0.566 4.442 1.00 0.00 O ATOM 32 CB LYS A 3 4.314 2.243 3.458 1.00 0.00 C ATOM 33 CG LYS A 3 4.050 3.741 3.645 1.00 0.00 C ATOM 34 CD LYS A 3 4.774 4.533 2.552 1.00 0.00 C ATOM 35 CE LYS A 3 3.805 5.534 1.912 1.00 0.00 C ATOM 36 NZ LYS A 3 3.851 6.739 2.788 1.00 0.00 N ATOM 0 H LYS A 3 6.414 1.248 2.421 1.00 0.00 H new ATOM 0 HA LYS A 3 5.757 2.544 5.072 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.482 2.023 2.404 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.441 1.669 3.769 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.979 3.939 3.603 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.395 4.061 4.628 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.629 5.060 2.977 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.163 3.853 1.794 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.106 5.777 0.893 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.796 5.125 1.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.211 7.467 2.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.552 6.480 3.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.822 7.112 2.815 1.00 0.00 H new ATOM 50 N GLY A 4 4.668 0.478 6.111 1.00 0.00 N ATOM 51 CA GLY A 4 4.397 -0.804 6.826 1.00 0.00 C ATOM 52 C GLY A 4 3.034 -1.359 6.398 1.00 0.00 C ATOM 53 O GLY A 4 2.283 -0.712 5.692 1.00 0.00 O ATOM 0 H GLY A 4 4.335 1.317 6.587 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.181 -1.528 6.603 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.411 -0.640 7.904 1.00 0.00 H new ATOM 57 N PHE A 5 2.712 -2.557 6.822 1.00 0.00 N ATOM 58 CA PHE A 5 1.400 -3.168 6.443 1.00 0.00 C ATOM 59 C PHE A 5 0.269 -2.593 7.308 1.00 0.00 C ATOM 60 O PHE A 5 0.416 -2.420 8.504 1.00 0.00 O ATOM 61 CB PHE A 5 1.573 -4.669 6.701 1.00 0.00 C ATOM 62 CG PHE A 5 0.294 -5.398 6.363 1.00 0.00 C ATOM 63 CD1 PHE A 5 -0.066 -5.604 5.025 1.00 0.00 C ATOM 64 CD2 PHE A 5 -0.532 -5.868 7.391 1.00 0.00 C ATOM 65 CE1 PHE A 5 -1.252 -6.280 4.717 1.00 0.00 C ATOM 66 CE2 PHE A 5 -1.717 -6.544 7.082 1.00 0.00 C ATOM 67 CZ PHE A 5 -2.078 -6.750 5.745 1.00 0.00 C ATOM 0 H PHE A 5 3.303 -3.139 7.416 1.00 0.00 H new ATOM 0 HA PHE A 5 1.133 -2.961 5.406 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.394 -5.058 6.099 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.834 -4.840 7.745 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.571 -5.241 4.232 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.254 -5.709 8.422 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.530 -6.439 3.686 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.354 -6.907 7.875 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.993 -7.271 5.507 1.00 0.00 H new ATOM 77 N GLY A 6 -0.857 -2.294 6.706 1.00 0.00 N ATOM 78 CA GLY A 6 -2.000 -1.727 7.481 1.00 0.00 C ATOM 79 C GLY A 6 -1.801 -0.219 7.688 1.00 0.00 C ATOM 80 O GLY A 6 -2.420 0.376 8.549 1.00 0.00 O ATOM 0 H GLY A 6 -1.032 -2.419 5.709 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.935 -1.909 6.951 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.079 -2.227 8.446 1.00 0.00 H new ATOM 84 N LYS A 7 -0.948 0.404 6.905 1.00 0.00 N ATOM 85 CA LYS A 7 -0.719 1.872 7.061 1.00 0.00 C ATOM 86 C LYS A 7 -1.391 2.626 5.913 1.00 0.00 C ATOM 87 O LYS A 7 -1.252 2.267 4.759 1.00 0.00 O ATOM 88 CB LYS A 7 0.801 2.053 7.009 1.00 0.00 C ATOM 89 CG LYS A 7 1.282 2.715 8.304 1.00 0.00 C ATOM 90 CD LYS A 7 0.920 4.203 8.287 1.00 0.00 C ATOM 91 CE LYS A 7 1.896 4.959 7.380 1.00 0.00 C ATOM 92 NZ LYS A 7 2.788 5.713 8.308 1.00 0.00 N ATOM 0 H LYS A 7 -0.403 -0.043 6.167 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.137 2.260 7.990 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.289 1.087 6.879 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.076 2.666 6.151 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.823 2.229 9.165 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.360 2.594 8.407 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.101 4.335 7.929 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.959 4.609 9.298 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.467 4.271 6.757 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.366 5.634 6.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.484 6.255 7.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.218 6.365 8.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.285 5.045 8.931 1.00 0.00 H new ATOM 106 N SER A 8 -2.122 3.667 6.225 1.00 0.00 N ATOM 107 CA SER A 8 -2.816 4.453 5.157 1.00 0.00 C ATOM 108 C SER A 8 -1.808 4.947 4.110 1.00 0.00 C ATOM 109 O SER A 8 -0.836 5.605 4.431 1.00 0.00 O ATOM 110 CB SER A 8 -3.465 5.635 5.882 1.00 0.00 C ATOM 111 OG SER A 8 -2.463 6.396 6.547 1.00 0.00 O ATOM 0 H SER A 8 -2.269 4.008 7.175 1.00 0.00 H new ATOM 0 HA SER A 8 -3.552 3.852 4.623 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.999 6.263 5.169 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.199 5.274 6.602 1.00 0.00 H new ATOM 0 HG SER A 8 -1.627 6.353 6.037 1.00 0.00 H new ATOM 117 N CYS A 9 -2.038 4.629 2.861 1.00 0.00 N ATOM 118 CA CYS A 9 -1.103 5.072 1.781 1.00 0.00 C ATOM 119 C CYS A 9 -1.895 5.588 0.573 1.00 0.00 C ATOM 120 O CYS A 9 -3.114 5.590 0.573 1.00 0.00 O ATOM 121 CB CYS A 9 -0.295 3.824 1.409 1.00 0.00 C ATOM 122 SG CYS A 9 -1.375 2.607 0.614 1.00 0.00 S ATOM 0 H CYS A 9 -2.836 4.080 2.541 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.456 5.887 2.105 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.520 4.094 0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.158 3.393 2.302 1.00 0.00 H new ATOM 127 N VAL A 10 -1.212 6.028 -0.453 1.00 0.00 N ATOM 128 CA VAL A 10 -1.920 6.547 -1.662 1.00 0.00 C ATOM 129 C VAL A 10 -1.827 5.532 -2.811 1.00 0.00 C ATOM 130 O VAL A 10 -0.755 5.289 -3.335 1.00 0.00 O ATOM 131 CB VAL A 10 -1.190 7.846 -2.026 1.00 0.00 C ATOM 132 CG1 VAL A 10 -1.732 8.385 -3.353 1.00 0.00 C ATOM 133 CG2 VAL A 10 -1.415 8.886 -0.924 1.00 0.00 C ATOM 0 H VAL A 10 -0.194 6.050 -0.506 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.981 6.716 -1.477 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.123 7.645 -2.124 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.212 9.308 -3.610 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.571 7.647 -4.139 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.799 8.584 -3.256 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.896 9.809 -1.183 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.482 9.085 -0.824 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.027 8.505 0.021 1.00 0.00 H new ATOM 143 N PRO A 11 -2.962 4.977 -3.171 1.00 0.00 N ATOM 144 CA PRO A 11 -3.010 3.984 -4.277 1.00 0.00 C ATOM 145 C PRO A 11 -2.809 4.680 -5.630 1.00 0.00 C ATOM 146 O PRO A 11 -3.188 5.822 -5.813 1.00 0.00 O ATOM 147 CB PRO A 11 -4.414 3.394 -4.170 1.00 0.00 C ATOM 148 CG PRO A 11 -5.226 4.446 -3.485 1.00 0.00 C ATOM 149 CD PRO A 11 -4.290 5.211 -2.586 1.00 0.00 C ATOM 0 HA PRO A 11 -2.230 3.226 -4.207 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.820 3.161 -5.154 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.409 2.465 -3.599 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.689 5.111 -4.214 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.033 3.995 -2.907 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.535 6.273 -2.566 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.342 4.852 -1.558 1.00 0.00 H new ATOM 157 N GLY A 12 -2.212 3.997 -6.574 1.00 0.00 N ATOM 158 CA GLY A 12 -1.974 4.607 -7.917 1.00 0.00 C ATOM 159 C GLY A 12 -0.467 4.727 -8.155 1.00 0.00 C ATOM 160 O GLY A 12 0.053 4.238 -9.140 1.00 0.00 O ATOM 0 H GLY A 12 -1.878 3.039 -6.471 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.429 3.993 -8.694 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.442 5.590 -7.972 1.00 0.00 H new ATOM 164 N LYS A 13 0.237 5.369 -7.253 1.00 0.00 N ATOM 165 CA LYS A 13 1.718 5.520 -7.414 1.00 0.00 C ATOM 166 C LYS A 13 2.456 4.335 -6.768 1.00 0.00 C ATOM 167 O LYS A 13 3.615 4.097 -7.052 1.00 0.00 O ATOM 168 CB LYS A 13 2.069 6.825 -6.690 1.00 0.00 C ATOM 169 CG LYS A 13 2.069 7.985 -7.690 1.00 0.00 C ATOM 170 CD LYS A 13 2.939 9.128 -7.157 1.00 0.00 C ATOM 171 CE LYS A 13 3.843 9.646 -8.280 1.00 0.00 C ATOM 172 NZ LYS A 13 4.959 10.354 -7.592 1.00 0.00 N ATOM 0 H LYS A 13 -0.151 5.795 -6.411 1.00 0.00 H new ATOM 0 HA LYS A 13 2.012 5.541 -8.463 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.348 7.017 -5.895 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.048 6.739 -6.218 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.448 7.646 -8.654 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.050 8.337 -7.853 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.309 9.934 -6.781 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.544 8.779 -6.320 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.216 8.826 -8.894 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.300 10.319 -8.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.618 10.735 -8.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.576 11.134 -7.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.464 9.688 -6.973 1.00 0.00 H new ATOM 186 N ASN A 14 1.793 3.593 -5.902 1.00 0.00 N ATOM 187 CA ASN A 14 2.444 2.422 -5.229 1.00 0.00 C ATOM 188 C ASN A 14 3.695 2.872 -4.460 1.00 0.00 C ATOM 189 O ASN A 14 4.806 2.488 -4.778 1.00 0.00 O ATOM 190 CB ASN A 14 2.810 1.445 -6.359 1.00 0.00 C ATOM 191 CG ASN A 14 2.639 0.002 -5.869 1.00 0.00 C ATOM 192 OD1 ASN A 14 3.145 -0.361 -4.825 1.00 0.00 O ATOM 193 ND2 ASN A 14 1.946 -0.843 -6.585 1.00 0.00 N ATOM 0 H ASN A 14 0.822 3.753 -5.634 1.00 0.00 H new ATOM 0 HA ASN A 14 1.784 1.953 -4.500 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.174 1.623 -7.227 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.839 1.612 -6.678 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.830 -1.805 -6.268 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.521 -0.540 -7.461 1.00 0.00 H new ATOM 200 N GLU A 15 3.519 3.684 -3.446 1.00 0.00 N ATOM 201 CA GLU A 15 4.691 4.163 -2.647 1.00 0.00 C ATOM 202 C GLU A 15 4.962 3.229 -1.452 1.00 0.00 C ATOM 203 O GLU A 15 5.787 3.524 -0.607 1.00 0.00 O ATOM 204 CB GLU A 15 4.291 5.557 -2.156 1.00 0.00 C ATOM 205 CG GLU A 15 4.542 6.586 -3.263 1.00 0.00 C ATOM 206 CD GLU A 15 5.964 7.147 -3.134 1.00 0.00 C ATOM 207 OE1 GLU A 15 6.897 6.426 -3.448 1.00 0.00 O ATOM 208 OE2 GLU A 15 6.094 8.288 -2.722 1.00 0.00 O ATOM 0 H GLU A 15 2.613 4.036 -3.137 1.00 0.00 H new ATOM 0 HA GLU A 15 5.606 4.180 -3.240 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.239 5.565 -1.871 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.864 5.818 -1.267 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.411 6.122 -4.241 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.814 7.394 -3.193 1.00 0.00 H new ATOM 215 N CYS A 16 4.283 2.106 -1.377 1.00 0.00 N ATOM 216 CA CYS A 16 4.513 1.162 -0.239 1.00 0.00 C ATOM 217 C CYS A 16 5.798 0.356 -0.471 1.00 0.00 C ATOM 218 O CYS A 16 6.443 0.480 -1.496 1.00 0.00 O ATOM 219 CB CYS A 16 3.293 0.234 -0.233 1.00 0.00 C ATOM 220 SG CYS A 16 2.248 0.615 1.195 1.00 0.00 S ATOM 0 H CYS A 16 3.582 1.805 -2.054 1.00 0.00 H new ATOM 0 HA CYS A 16 4.630 1.685 0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.725 0.357 -1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.615 -0.807 -0.194 1.00 0.00 H new ATOM 225 N CYS A 17 6.172 -0.471 0.475 1.00 0.00 N ATOM 226 CA CYS A 17 7.415 -1.289 0.308 1.00 0.00 C ATOM 227 C CYS A 17 7.195 -2.377 -0.752 1.00 0.00 C ATOM 228 O CYS A 17 6.074 -2.735 -1.065 1.00 0.00 O ATOM 229 CB CYS A 17 7.675 -1.916 1.681 1.00 0.00 C ATOM 230 SG CYS A 17 9.415 -1.689 2.128 1.00 0.00 S ATOM 0 H CYS A 17 5.673 -0.615 1.353 1.00 0.00 H new ATOM 0 HA CYS A 17 8.260 -0.687 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.033 -1.455 2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.429 -2.978 1.660 1.00 0.00 H new ATOM 235 N SER A 18 8.262 -2.902 -1.307 1.00 0.00 N ATOM 236 CA SER A 18 8.127 -3.967 -2.352 1.00 0.00 C ATOM 237 C SER A 18 7.368 -5.176 -1.792 1.00 0.00 C ATOM 238 O SER A 18 7.597 -5.599 -0.674 1.00 0.00 O ATOM 239 CB SER A 18 9.560 -4.360 -2.716 1.00 0.00 C ATOM 240 OG SER A 18 10.006 -3.559 -3.802 1.00 0.00 O ATOM 0 H SER A 18 9.221 -2.639 -1.081 1.00 0.00 H new ATOM 0 HA SER A 18 7.568 -3.615 -3.219 1.00 0.00 H new ATOM 0 HB2 SER A 18 10.216 -4.225 -1.856 1.00 0.00 H new ATOM 0 HB3 SER A 18 9.602 -5.415 -2.986 1.00 0.00 H new ATOM 0 HG SER A 18 10.925 -3.808 -4.036 1.00 0.00 H new ATOM 246 N GLY A 19 6.463 -5.728 -2.562 1.00 0.00 N ATOM 247 CA GLY A 19 5.680 -6.905 -2.081 1.00 0.00 C ATOM 248 C GLY A 19 4.288 -6.453 -1.623 1.00 0.00 C ATOM 249 O GLY A 19 3.332 -7.198 -1.711 1.00 0.00 O ATOM 0 H GLY A 19 6.233 -5.413 -3.504 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.589 -7.643 -2.878 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.204 -7.390 -1.257 1.00 0.00 H new ATOM 253 N TYR A 20 4.166 -5.241 -1.132 1.00 0.00 N ATOM 254 CA TYR A 20 2.834 -4.748 -0.664 1.00 0.00 C ATOM 255 C TYR A 20 2.325 -3.615 -1.565 1.00 0.00 C ATOM 256 O TYR A 20 3.075 -2.741 -1.961 1.00 0.00 O ATOM 257 CB TYR A 20 3.076 -4.225 0.756 1.00 0.00 C ATOM 258 CG TYR A 20 3.422 -5.374 1.673 1.00 0.00 C ATOM 259 CD1 TYR A 20 4.758 -5.757 1.836 1.00 0.00 C ATOM 260 CD2 TYR A 20 2.411 -6.051 2.364 1.00 0.00 C ATOM 261 CE1 TYR A 20 5.084 -6.818 2.687 1.00 0.00 C ATOM 262 CE2 TYR A 20 2.736 -7.112 3.216 1.00 0.00 C ATOM 263 CZ TYR A 20 4.072 -7.496 3.378 1.00 0.00 C ATOM 264 OH TYR A 20 4.392 -8.542 4.221 1.00 0.00 O ATOM 0 H TYR A 20 4.932 -4.574 -1.036 1.00 0.00 H new ATOM 0 HA TYR A 20 2.081 -5.536 -0.692 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.886 -3.495 0.751 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.186 -3.712 1.121 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.538 -5.233 1.304 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.380 -5.755 2.240 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.115 -7.114 2.811 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.956 -7.635 3.749 1.00 0.00 H new ATOM 0 HH TYR A 20 3.573 -8.901 4.622 1.00 0.00 H new ATOM 274 N ALA A 21 1.051 -3.620 -1.878 1.00 0.00 N ATOM 275 CA ALA A 21 0.474 -2.542 -2.742 1.00 0.00 C ATOM 276 C ALA A 21 -0.629 -1.790 -1.984 1.00 0.00 C ATOM 277 O ALA A 21 -1.119 -2.247 -0.969 1.00 0.00 O ATOM 278 CB ALA A 21 -0.108 -3.269 -3.955 1.00 0.00 C ATOM 0 H ALA A 21 0.384 -4.327 -1.571 1.00 0.00 H new ATOM 0 HA ALA A 21 1.221 -1.803 -3.033 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.551 -2.543 -4.637 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.685 -3.812 -4.469 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.874 -3.971 -3.625 1.00 0.00 H new ATOM 284 N CYS A 22 -1.024 -0.640 -2.472 1.00 0.00 N ATOM 285 CA CYS A 22 -2.096 0.144 -1.781 1.00 0.00 C ATOM 286 C CYS A 22 -3.481 -0.326 -2.241 1.00 0.00 C ATOM 287 O CYS A 22 -3.738 -0.463 -3.423 1.00 0.00 O ATOM 288 CB CYS A 22 -1.857 1.597 -2.196 1.00 0.00 C ATOM 289 SG CYS A 22 -0.526 2.302 -1.193 1.00 0.00 S ATOM 0 H CYS A 22 -0.651 -0.210 -3.318 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.063 0.019 -0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.595 1.646 -3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.770 2.178 -2.067 1.00 0.00 H new ATOM 294 N ASN A 23 -4.375 -0.573 -1.313 1.00 0.00 N ATOM 295 CA ASN A 23 -5.748 -1.035 -1.690 1.00 0.00 C ATOM 296 C ASN A 23 -6.741 0.134 -1.642 1.00 0.00 C ATOM 297 O ASN A 23 -6.382 1.255 -1.332 1.00 0.00 O ATOM 298 CB ASN A 23 -6.113 -2.092 -0.643 1.00 0.00 C ATOM 299 CG ASN A 23 -6.835 -3.259 -1.323 1.00 0.00 C ATOM 300 OD1 ASN A 23 -8.038 -3.389 -1.215 1.00 0.00 O ATOM 301 ND2 ASN A 23 -6.147 -4.121 -2.025 1.00 0.00 N ATOM 0 H ASN A 23 -4.213 -0.474 -0.311 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.781 -1.434 -2.704 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.213 -2.450 -0.143 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.751 -1.654 0.124 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.620 -4.901 -2.481 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.137 -4.013 -2.117 1.00 0.00 H new ATOM 308 N SER A 24 -7.989 -0.123 -1.951 1.00 0.00 N ATOM 309 CA SER A 24 -9.015 0.966 -1.928 1.00 0.00 C ATOM 310 C SER A 24 -10.007 0.754 -0.774 1.00 0.00 C ATOM 311 O SER A 24 -10.508 1.704 -0.202 1.00 0.00 O ATOM 312 CB SER A 24 -9.729 0.869 -3.276 1.00 0.00 C ATOM 313 OG SER A 24 -8.837 1.267 -4.311 1.00 0.00 O ATOM 0 H SER A 24 -8.342 -1.042 -2.219 1.00 0.00 H new ATOM 0 HA SER A 24 -8.564 1.946 -1.774 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.070 -0.152 -3.447 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.614 1.505 -3.278 1.00 0.00 H new ATOM 0 HG SER A 24 -9.292 1.204 -5.177 1.00 0.00 H new ATOM 319 N ARG A 25 -10.292 -0.483 -0.427 1.00 0.00 N ATOM 320 CA ARG A 25 -11.250 -0.759 0.693 1.00 0.00 C ATOM 321 C ARG A 25 -10.763 -0.089 1.983 1.00 0.00 C ATOM 322 O ARG A 25 -11.502 0.617 2.643 1.00 0.00 O ATOM 323 CB ARG A 25 -11.250 -2.284 0.851 1.00 0.00 C ATOM 324 CG ARG A 25 -12.562 -2.740 1.499 1.00 0.00 C ATOM 325 CD ARG A 25 -13.656 -2.861 0.430 1.00 0.00 C ATOM 326 NE ARG A 25 -13.227 -3.984 -0.454 1.00 0.00 N ATOM 327 CZ ARG A 25 -13.236 -5.215 -0.011 1.00 0.00 C ATOM 328 NH1 ARG A 25 -14.371 -5.806 0.256 1.00 0.00 N ATOM 329 NH2 ARG A 25 -12.108 -5.853 0.166 1.00 0.00 N ATOM 0 H ARG A 25 -9.901 -1.313 -0.873 1.00 0.00 H new ATOM 0 HA ARG A 25 -12.247 -0.370 0.487 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.130 -2.759 -0.123 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.404 -2.595 1.464 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.419 -3.700 1.996 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.867 -2.027 2.265 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -14.626 -3.066 0.883 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.758 -1.934 -0.134 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.925 -3.791 -1.409 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.250 -5.307 0.119 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -14.377 -6.766 0.601 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.223 -5.391 -0.041 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.114 -6.813 0.511 1.00 0.00 H new ATOM 343 N ASP A 26 -9.521 -0.304 2.336 1.00 0.00 N ATOM 344 CA ASP A 26 -8.965 0.317 3.576 1.00 0.00 C ATOM 345 C ASP A 26 -8.008 1.466 3.226 1.00 0.00 C ATOM 346 O ASP A 26 -7.545 2.176 4.099 1.00 0.00 O ATOM 347 CB ASP A 26 -8.209 -0.813 4.275 1.00 0.00 C ATOM 348 CG ASP A 26 -9.201 -1.744 4.976 1.00 0.00 C ATOM 349 OD1 ASP A 26 -9.739 -2.614 4.311 1.00 0.00 O ATOM 350 OD2 ASP A 26 -9.402 -1.574 6.167 1.00 0.00 O ATOM 0 H ASP A 26 -8.865 -0.886 1.815 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.746 0.743 4.205 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.621 -1.374 3.548 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.509 -0.400 5.001 1.00 0.00 H new ATOM 355 N LYS A 27 -7.707 1.653 1.955 1.00 0.00 N ATOM 356 CA LYS A 27 -6.779 2.753 1.535 1.00 0.00 C ATOM 357 C LYS A 27 -5.440 2.651 2.282 1.00 0.00 C ATOM 358 O LYS A 27 -4.837 3.651 2.629 1.00 0.00 O ATOM 359 CB LYS A 27 -7.509 4.056 1.891 1.00 0.00 C ATOM 360 CG LYS A 27 -7.990 4.743 0.608 1.00 0.00 C ATOM 361 CD LYS A 27 -7.471 6.183 0.569 1.00 0.00 C ATOM 362 CE LYS A 27 -8.166 6.952 -0.561 1.00 0.00 C ATOM 363 NZ LYS A 27 -7.072 7.362 -1.488 1.00 0.00 N ATOM 0 H LYS A 27 -8.069 1.085 1.189 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.542 2.701 0.472 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.357 3.843 2.542 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.843 4.719 2.443 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.635 4.195 -0.265 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.079 4.737 0.567 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.658 6.673 1.524 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.392 6.187 0.415 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.899 6.326 -1.070 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.701 7.820 -0.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.474 7.893 -2.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.393 7.963 -0.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.585 6.516 -1.846 1.00 0.00 H new ATOM 377 N TRP A 28 -4.965 1.451 2.525 1.00 0.00 N ATOM 378 CA TRP A 28 -3.662 1.292 3.242 1.00 0.00 C ATOM 379 C TRP A 28 -2.754 0.287 2.521 1.00 0.00 C ATOM 380 O TRP A 28 -3.031 -0.132 1.412 1.00 0.00 O ATOM 381 CB TRP A 28 -4.016 0.822 4.669 1.00 0.00 C ATOM 382 CG TRP A 28 -4.681 -0.531 4.686 1.00 0.00 C ATOM 383 CD1 TRP A 28 -4.883 -1.343 3.617 1.00 0.00 C ATOM 384 CD2 TRP A 28 -5.233 -1.238 5.837 1.00 0.00 C ATOM 385 NE1 TRP A 28 -5.526 -2.492 4.042 1.00 0.00 N ATOM 386 CE2 TRP A 28 -5.761 -2.475 5.400 1.00 0.00 C ATOM 387 CE3 TRP A 28 -5.326 -0.924 7.204 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -6.361 -3.370 6.288 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -5.927 -1.823 8.101 1.00 0.00 C ATOM 390 CH2 TRP A 28 -6.445 -3.043 7.644 1.00 0.00 C ATOM 0 H TRP A 28 -5.423 0.579 2.258 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.104 2.228 3.269 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.108 0.784 5.271 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.677 1.553 5.135 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.590 -1.127 2.600 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.794 -3.259 3.425 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.933 0.014 7.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -6.757 -4.308 5.929 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.990 -1.573 9.150 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.908 -3.729 8.338 1.00 0.00 H new ATOM 401 N CYS A 29 -1.664 -0.088 3.139 1.00 0.00 N ATOM 402 CA CYS A 29 -0.726 -1.053 2.493 1.00 0.00 C ATOM 403 C CYS A 29 -1.245 -2.488 2.637 1.00 0.00 C ATOM 404 O CYS A 29 -1.558 -2.941 3.722 1.00 0.00 O ATOM 405 CB CYS A 29 0.599 -0.881 3.237 1.00 0.00 C ATOM 406 SG CYS A 29 1.973 -1.172 2.096 1.00 0.00 S ATOM 0 H CYS A 29 -1.383 0.233 4.065 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.620 -0.866 1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.666 0.123 3.655 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.652 -1.579 4.073 1.00 0.00 H new ATOM 411 N LYS A 30 -1.328 -3.199 1.542 1.00 0.00 N ATOM 412 CA LYS A 30 -1.814 -4.612 1.581 1.00 0.00 C ATOM 413 C LYS A 30 -0.794 -5.529 0.899 1.00 0.00 C ATOM 414 O LYS A 30 0.104 -5.068 0.225 1.00 0.00 O ATOM 415 CB LYS A 30 -3.130 -4.605 0.800 1.00 0.00 C ATOM 416 CG LYS A 30 -4.302 -4.503 1.777 1.00 0.00 C ATOM 417 CD LYS A 30 -5.491 -5.295 1.230 1.00 0.00 C ATOM 418 CE LYS A 30 -6.409 -5.711 2.383 1.00 0.00 C ATOM 419 NZ LYS A 30 -7.350 -6.702 1.786 1.00 0.00 N ATOM 0 H LYS A 30 -1.078 -2.858 0.614 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.950 -4.976 2.599 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.148 -3.766 0.105 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.217 -5.514 0.205 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.011 -4.891 2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.581 -3.459 1.919 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.044 -4.689 0.512 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.138 -6.178 0.697 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.840 -6.150 3.202 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.944 -4.854 2.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.012 -7.035 2.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.882 -6.253 1.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.812 -7.510 1.412 1.00 0.00 H new ATOM 433 N VAL A 31 -0.921 -6.820 1.069 1.00 0.00 N ATOM 434 CA VAL A 31 0.053 -7.757 0.425 1.00 0.00 C ATOM 435 C VAL A 31 -0.285 -7.948 -1.062 1.00 0.00 C ATOM 436 O VAL A 31 -1.433 -7.881 -1.462 1.00 0.00 O ATOM 437 CB VAL A 31 -0.078 -9.077 1.199 1.00 0.00 C ATOM 438 CG1 VAL A 31 -1.418 -9.750 0.882 1.00 0.00 C ATOM 439 CG2 VAL A 31 1.065 -10.014 0.802 1.00 0.00 C ATOM 0 H VAL A 31 -1.653 -7.266 1.623 1.00 0.00 H new ATOM 0 HA VAL A 31 1.073 -7.375 0.461 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.032 -8.866 2.267 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.496 -10.684 1.438 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.235 -9.088 1.169 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.477 -9.957 -0.186 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.974 -10.952 1.350 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.017 -10.213 -0.269 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.020 -9.545 1.041 1.00 0.00 H new ATOM 449 N LEU A 32 0.711 -8.183 -1.880 1.00 0.00 N ATOM 450 CA LEU A 32 0.464 -8.381 -3.340 1.00 0.00 C ATOM 451 C LEU A 32 1.386 -9.479 -3.884 1.00 0.00 C ATOM 452 O LEU A 32 2.589 -9.311 -3.956 1.00 0.00 O ATOM 453 CB LEU A 32 0.789 -7.031 -3.989 1.00 0.00 C ATOM 454 CG LEU A 32 0.458 -7.084 -5.486 1.00 0.00 C ATOM 455 CD1 LEU A 32 -0.567 -5.998 -5.829 1.00 0.00 C ATOM 456 CD2 LEU A 32 1.735 -6.854 -6.301 1.00 0.00 C ATOM 0 H LEU A 32 1.689 -8.246 -1.597 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.560 -8.692 -3.548 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.216 -6.238 -3.508 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.843 -6.793 -3.848 1.00 0.00 H new ATOM 0 HG LEU A 32 0.042 -8.062 -5.727 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.799 -6.040 -6.893 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.477 -6.162 -5.253 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.155 -5.019 -5.586 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.500 -6.892 -7.365 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.152 -5.877 -6.056 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.463 -7.629 -6.063 1.00 0.00 H new ATOM 468 N LEU A 33 0.828 -10.602 -4.267 1.00 0.00 N ATOM 469 CA LEU A 33 1.670 -11.716 -4.809 1.00 0.00 C ATOM 470 C LEU A 33 1.622 -11.740 -6.348 1.00 0.00 C ATOM 471 O LEU A 33 0.545 -11.352 -6.777 1.00 0.00 O ATOM 472 CB LEU A 33 1.075 -13.005 -4.221 1.00 0.00 C ATOM 473 CG LEU A 33 -0.321 -13.258 -4.804 1.00 0.00 C ATOM 474 CD1 LEU A 33 -0.250 -14.383 -5.840 1.00 0.00 C ATOM 475 CD2 LEU A 33 -1.281 -13.656 -3.677 1.00 0.00 C ATOM 0 H LEU A 33 -0.173 -10.796 -4.228 1.00 0.00 H new ATOM 0 HA LEU A 33 2.719 -11.598 -4.536 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.728 -13.849 -4.442 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.015 -12.924 -3.136 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.683 -12.349 -5.285 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.243 -14.561 -6.253 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.430 -14.097 -6.642 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.113 -15.294 -5.364 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.273 -13.836 -4.091 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.919 -14.564 -3.194 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.334 -12.852 -2.943 1.00 0.00 H new HETATM 487 N NH2 A 34 2.713 -11.146 -6.782 1.00 0.00 N TER 490 NH2 A 34