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 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=-0.049) 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 K(o=0,f=-1.1) 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 7.508 6.617 3.368 1.00 0.00 N ATOM 19 CA CYS A 2 7.164 5.164 3.484 1.00 0.00 C ATOM 20 C CYS A 2 5.890 4.986 4.317 1.00 0.00 C ATOM 21 O CYS A 2 5.766 5.527 5.402 1.00 0.00 O ATOM 22 CB CYS A 2 8.360 4.519 4.190 1.00 0.00 C ATOM 23 SG CYS A 2 9.319 3.555 2.995 1.00 0.00 S ATOM 0 HA CYS A 2 6.976 4.710 2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.988 5.288 4.640 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.014 3.875 4.999 1.00 0.00 H new ATOM 28 N LYS A 3 4.943 4.234 3.814 1.00 0.00 N ATOM 29 CA LYS A 3 3.668 4.017 4.566 1.00 0.00 C ATOM 30 C LYS A 3 3.659 2.621 5.199 1.00 0.00 C ATOM 31 O LYS A 3 4.021 1.642 4.570 1.00 0.00 O ATOM 32 CB LYS A 3 2.559 4.139 3.516 1.00 0.00 C ATOM 33 CG LYS A 3 2.477 5.583 3.009 1.00 0.00 C ATOM 34 CD LYS A 3 1.790 6.463 4.059 1.00 0.00 C ATOM 35 CE LYS A 3 2.803 7.455 4.642 1.00 0.00 C ATOM 36 NZ LYS A 3 2.895 8.559 3.643 1.00 0.00 N ATOM 0 H LYS A 3 4.998 3.760 2.913 1.00 0.00 H new ATOM 0 HA LYS A 3 3.540 4.734 5.377 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.758 3.463 2.684 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.603 3.841 3.947 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.477 5.963 2.801 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.922 5.618 2.072 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.957 7.002 3.608 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.375 5.842 4.853 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.474 7.829 5.612 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.773 6.982 4.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.572 9.274 3.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.218 8.176 2.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.959 8.997 3.522 1.00 0.00 H new ATOM 50 N GLY A 4 3.251 2.524 6.442 1.00 0.00 N ATOM 51 CA GLY A 4 3.221 1.195 7.125 1.00 0.00 C ATOM 52 C GLY A 4 1.884 0.496 6.865 1.00 0.00 C ATOM 53 O GLY A 4 1.148 0.852 5.964 1.00 0.00 O ATOM 0 H GLY A 4 2.938 3.310 7.012 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.041 0.574 6.764 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.369 1.326 8.197 1.00 0.00 H new ATOM 57 N PHE A 5 1.570 -0.502 7.652 1.00 0.00 N ATOM 58 CA PHE A 5 0.283 -1.241 7.464 1.00 0.00 C ATOM 59 C PHE A 5 -0.880 -0.446 8.070 1.00 0.00 C ATOM 60 O PHE A 5 -0.743 0.177 9.107 1.00 0.00 O ATOM 61 CB PHE A 5 0.473 -2.567 8.208 1.00 0.00 C ATOM 62 CG PHE A 5 -0.026 -3.709 7.353 1.00 0.00 C ATOM 63 CD1 PHE A 5 -1.391 -4.019 7.326 1.00 0.00 C ATOM 64 CD2 PHE A 5 0.878 -4.462 6.591 1.00 0.00 C ATOM 65 CE1 PHE A 5 -1.852 -5.081 6.539 1.00 0.00 C ATOM 66 CE2 PHE A 5 0.416 -5.522 5.803 1.00 0.00 C ATOM 67 CZ PHE A 5 -0.949 -5.832 5.778 1.00 0.00 C ATOM 0 H PHE A 5 2.151 -0.838 8.420 1.00 0.00 H new ATOM 0 HA PHE A 5 0.047 -1.395 6.411 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.526 -2.713 8.447 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.068 -2.545 9.154 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.088 -3.439 7.912 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.931 -4.224 6.612 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.905 -5.321 6.519 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.112 -6.101 5.214 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.305 -6.651 5.171 1.00 0.00 H new ATOM 77 N GLY A 6 -2.022 -0.464 7.428 1.00 0.00 N ATOM 78 CA GLY A 6 -3.198 0.290 7.961 1.00 0.00 C ATOM 79 C GLY A 6 -3.065 1.778 7.618 1.00 0.00 C ATOM 80 O GLY A 6 -3.529 2.632 8.351 1.00 0.00 O ATOM 0 H GLY A 6 -2.190 -0.968 6.558 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.119 -0.109 7.536 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.264 0.162 9.041 1.00 0.00 H new ATOM 84 N LYS A 7 -2.440 2.096 6.510 1.00 0.00 N ATOM 85 CA LYS A 7 -2.281 3.528 6.115 1.00 0.00 C ATOM 86 C LYS A 7 -3.015 3.788 4.795 1.00 0.00 C ATOM 87 O LYS A 7 -2.777 3.119 3.807 1.00 0.00 O ATOM 88 CB LYS A 7 -0.772 3.732 5.948 1.00 0.00 C ATOM 89 CG LYS A 7 -0.227 4.526 7.137 1.00 0.00 C ATOM 90 CD LYS A 7 -0.471 6.021 6.910 1.00 0.00 C ATOM 91 CE LYS A 7 -0.511 6.746 8.259 1.00 0.00 C ATOM 92 NZ LYS A 7 0.886 7.215 8.493 1.00 0.00 N ATOM 0 H LYS A 7 -2.033 1.422 5.861 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.699 4.213 6.853 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.270 2.767 5.881 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.567 4.263 5.018 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.714 4.203 8.057 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.839 4.335 7.257 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.319 6.438 6.285 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.411 6.170 6.378 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.209 7.583 8.236 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.841 6.079 9.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.935 7.721 9.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.527 6.397 8.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.171 7.855 7.724 1.00 0.00 H new ATOM 106 N SER A 8 -3.910 4.751 4.781 1.00 0.00 N ATOM 107 CA SER A 8 -4.680 5.065 3.532 1.00 0.00 C ATOM 108 C SER A 8 -3.737 5.174 2.326 1.00 0.00 C ATOM 109 O SER A 8 -2.871 6.028 2.276 1.00 0.00 O ATOM 110 CB SER A 8 -5.356 6.409 3.808 1.00 0.00 C ATOM 111 OG SER A 8 -6.364 6.638 2.831 1.00 0.00 O ATOM 0 H SER A 8 -4.141 5.335 5.585 1.00 0.00 H new ATOM 0 HA SER A 8 -5.402 4.285 3.293 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.794 6.411 4.806 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.619 7.212 3.782 1.00 0.00 H new ATOM 0 HG SER A 8 -6.800 7.498 3.006 1.00 0.00 H new ATOM 117 N CYS A 9 -3.901 4.305 1.360 1.00 0.00 N ATOM 118 CA CYS A 9 -3.018 4.336 0.155 1.00 0.00 C ATOM 119 C CYS A 9 -3.858 4.203 -1.120 1.00 0.00 C ATOM 120 O CYS A 9 -4.841 3.485 -1.155 1.00 0.00 O ATOM 121 CB CYS A 9 -2.090 3.129 0.319 1.00 0.00 C ATOM 122 SG CYS A 9 -1.215 2.810 -1.234 1.00 0.00 S ATOM 0 H CYS A 9 -4.611 3.573 1.355 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.462 5.270 0.070 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.373 3.316 1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.668 2.251 0.608 1.00 0.00 H new ATOM 127 N VAL A 10 -3.468 4.883 -2.170 1.00 0.00 N ATOM 128 CA VAL A 10 -4.232 4.795 -3.452 1.00 0.00 C ATOM 129 C VAL A 10 -3.581 3.752 -4.373 1.00 0.00 C ATOM 130 O VAL A 10 -2.392 3.812 -4.625 1.00 0.00 O ATOM 131 CB VAL A 10 -4.145 6.193 -4.076 1.00 0.00 C ATOM 132 CG1 VAL A 10 -4.870 6.200 -5.425 1.00 0.00 C ATOM 133 CG2 VAL A 10 -4.803 7.216 -3.144 1.00 0.00 C ATOM 0 H VAL A 10 -2.653 5.496 -2.194 1.00 0.00 H new ATOM 0 HA VAL A 10 -5.267 4.491 -3.297 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.097 6.455 -4.223 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.807 7.194 -5.867 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.403 5.476 -6.093 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.917 5.934 -5.277 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.739 8.208 -3.590 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.850 6.952 -2.995 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.288 7.217 -2.183 1.00 0.00 H new ATOM 143 N PRO A 11 -4.385 2.828 -4.847 1.00 0.00 N ATOM 144 CA PRO A 11 -3.875 1.760 -5.750 1.00 0.00 C ATOM 145 C PRO A 11 -3.473 2.350 -7.108 1.00 0.00 C ATOM 146 O PRO A 11 -4.226 3.083 -7.723 1.00 0.00 O ATOM 147 CB PRO A 11 -5.064 0.810 -5.889 1.00 0.00 C ATOM 148 CG PRO A 11 -6.263 1.653 -5.599 1.00 0.00 C ATOM 149 CD PRO A 11 -5.828 2.688 -4.598 1.00 0.00 C ATOM 0 HA PRO A 11 -2.984 1.262 -5.367 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.114 0.383 -6.891 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.988 -0.023 -5.190 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.634 2.125 -6.509 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.076 1.046 -5.201 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.353 3.632 -4.744 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.029 2.366 -3.576 1.00 0.00 H new ATOM 157 N GLY A 12 -2.286 2.041 -7.572 1.00 0.00 N ATOM 158 CA GLY A 12 -1.820 2.587 -8.883 1.00 0.00 C ATOM 159 C GLY A 12 -0.678 3.585 -8.651 1.00 0.00 C ATOM 160 O GLY A 12 0.193 3.742 -9.487 1.00 0.00 O ATOM 0 H GLY A 12 -1.619 1.433 -7.097 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.481 1.775 -9.526 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.646 3.078 -9.398 1.00 0.00 H new ATOM 164 N LYS A 13 -0.669 4.253 -7.520 1.00 0.00 N ATOM 165 CA LYS A 13 0.426 5.232 -7.230 1.00 0.00 C ATOM 166 C LYS A 13 1.594 4.527 -6.528 1.00 0.00 C ATOM 167 O LYS A 13 2.722 4.977 -6.596 1.00 0.00 O ATOM 168 CB LYS A 13 -0.197 6.277 -6.300 1.00 0.00 C ATOM 169 CG LYS A 13 -0.694 7.469 -7.123 1.00 0.00 C ATOM 170 CD LYS A 13 -2.098 7.861 -6.653 1.00 0.00 C ATOM 171 CE LYS A 13 -2.357 9.337 -6.971 1.00 0.00 C ATOM 172 NZ LYS A 13 -2.857 9.354 -8.376 1.00 0.00 N ATOM 0 H LYS A 13 -1.372 4.162 -6.787 1.00 0.00 H new ATOM 0 HA LYS A 13 0.820 5.683 -8.141 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.025 5.836 -5.744 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.538 6.610 -5.567 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.012 8.312 -7.011 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.712 7.212 -8.182 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.844 7.237 -7.145 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.195 7.688 -5.581 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.091 9.764 -6.287 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.446 9.927 -6.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.056 10.334 -8.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.136 8.949 -9.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.729 8.791 -8.441 1.00 0.00 H new ATOM 186 N ASN A 14 1.328 3.425 -5.855 1.00 0.00 N ATOM 187 CA ASN A 14 2.411 2.677 -5.143 1.00 0.00 C ATOM 188 C ASN A 14 3.137 3.604 -4.156 1.00 0.00 C ATOM 189 O ASN A 14 4.279 3.976 -4.359 1.00 0.00 O ATOM 190 CB ASN A 14 3.358 2.191 -6.247 1.00 0.00 C ATOM 191 CG ASN A 14 4.306 1.127 -5.685 1.00 0.00 C ATOM 192 OD1 ASN A 14 3.870 0.122 -5.156 1.00 0.00 O ATOM 193 ND2 ASN A 14 5.596 1.307 -5.777 1.00 0.00 N ATOM 0 H ASN A 14 0.399 3.013 -5.771 1.00 0.00 H new ATOM 0 HA ASN A 14 2.023 1.844 -4.557 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.783 1.778 -7.076 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.931 3.030 -6.643 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.237 0.605 -5.406 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.963 2.149 -6.220 1.00 0.00 H new ATOM 200 N GLU A 15 2.476 3.981 -3.089 1.00 0.00 N ATOM 201 CA GLU A 15 3.116 4.886 -2.085 1.00 0.00 C ATOM 202 C GLU A 15 3.430 4.117 -0.792 1.00 0.00 C ATOM 203 O GLU A 15 3.457 4.684 0.284 1.00 0.00 O ATOM 204 CB GLU A 15 2.082 5.991 -1.826 1.00 0.00 C ATOM 205 CG GLU A 15 1.787 6.748 -3.128 1.00 0.00 C ATOM 206 CD GLU A 15 3.049 7.476 -3.605 1.00 0.00 C ATOM 207 OE1 GLU A 15 3.416 8.459 -2.981 1.00 0.00 O ATOM 208 OE2 GLU A 15 3.626 7.036 -4.586 1.00 0.00 O ATOM 0 H GLU A 15 1.520 3.701 -2.870 1.00 0.00 H new ATOM 0 HA GLU A 15 4.062 5.293 -2.442 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.163 5.556 -1.432 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.457 6.682 -1.071 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.446 6.052 -3.895 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.982 7.465 -2.968 1.00 0.00 H new ATOM 215 N CYS A 16 3.676 2.832 -0.892 1.00 0.00 N ATOM 216 CA CYS A 16 3.995 2.028 0.326 1.00 0.00 C ATOM 217 C CYS A 16 5.508 1.816 0.438 1.00 0.00 C ATOM 218 O CYS A 16 6.244 2.023 -0.510 1.00 0.00 O ATOM 219 CB CYS A 16 3.281 0.690 0.122 1.00 0.00 C ATOM 220 SG CYS A 16 1.491 0.959 0.090 1.00 0.00 S ATOM 0 H CYS A 16 3.669 2.307 -1.766 1.00 0.00 H new ATOM 0 HA CYS A 16 3.673 2.524 1.242 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.607 0.230 -0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.541 0.001 0.925 1.00 0.00 H new ATOM 225 N CYS A 17 5.977 1.403 1.590 1.00 0.00 N ATOM 226 CA CYS A 17 7.445 1.174 1.768 1.00 0.00 C ATOM 227 C CYS A 17 7.876 -0.109 1.044 1.00 0.00 C ATOM 228 O CYS A 17 7.053 -0.886 0.595 1.00 0.00 O ATOM 229 CB CYS A 17 7.650 1.040 3.280 1.00 0.00 C ATOM 230 SG CYS A 17 9.286 1.674 3.731 1.00 0.00 S ATOM 0 H CYS A 17 5.407 1.215 2.415 1.00 0.00 H new ATOM 0 HA CYS A 17 8.041 1.985 1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.876 1.592 3.812 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.559 -0.004 3.578 1.00 0.00 H new ATOM 235 N SER A 18 9.164 -0.330 0.925 1.00 0.00 N ATOM 236 CA SER A 18 9.666 -1.557 0.228 1.00 0.00 C ATOM 237 C SER A 18 9.114 -2.820 0.900 1.00 0.00 C ATOM 238 O SER A 18 9.181 -2.972 2.106 1.00 0.00 O ATOM 239 CB SER A 18 11.188 -1.498 0.360 1.00 0.00 C ATOM 240 OG SER A 18 11.701 -0.544 -0.562 1.00 0.00 O ATOM 0 H SER A 18 9.892 0.289 1.282 1.00 0.00 H new ATOM 0 HA SER A 18 9.350 -1.593 -0.814 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.466 -1.224 1.378 1.00 0.00 H new ATOM 0 HB3 SER A 18 11.620 -2.479 0.164 1.00 0.00 H new ATOM 0 HG SER A 18 12.677 -0.501 -0.480 1.00 0.00 H new ATOM 246 N GLY A 19 8.560 -3.720 0.126 1.00 0.00 N ATOM 247 CA GLY A 19 7.990 -4.972 0.709 1.00 0.00 C ATOM 248 C GLY A 19 6.468 -4.838 0.868 1.00 0.00 C ATOM 249 O GLY A 19 5.783 -5.808 1.138 1.00 0.00 O ATOM 0 H GLY A 19 8.478 -3.640 -0.888 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.222 -5.820 0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.448 -5.172 1.678 1.00 0.00 H new ATOM 253 N TYR A 20 5.932 -3.648 0.705 1.00 0.00 N ATOM 254 CA TYR A 20 4.458 -3.457 0.850 1.00 0.00 C ATOM 255 C TYR A 20 3.877 -2.835 -0.423 1.00 0.00 C ATOM 256 O TYR A 20 4.475 -1.965 -1.030 1.00 0.00 O ATOM 257 CB TYR A 20 4.286 -2.505 2.039 1.00 0.00 C ATOM 258 CG TYR A 20 4.851 -3.143 3.287 1.00 0.00 C ATOM 259 CD1 TYR A 20 4.131 -4.142 3.953 1.00 0.00 C ATOM 260 CD2 TYR A 20 6.100 -2.737 3.773 1.00 0.00 C ATOM 261 CE1 TYR A 20 4.660 -4.735 5.105 1.00 0.00 C ATOM 262 CE2 TYR A 20 6.629 -3.331 4.924 1.00 0.00 C ATOM 263 CZ TYR A 20 5.909 -4.330 5.591 1.00 0.00 C ATOM 264 OH TYR A 20 6.433 -4.916 6.726 1.00 0.00 O ATOM 0 H TYR A 20 6.456 -2.803 0.478 1.00 0.00 H new ATOM 0 HA TYR A 20 3.938 -4.401 1.010 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.794 -1.562 1.839 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.231 -2.274 2.183 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.168 -4.455 3.578 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.655 -1.966 3.260 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.105 -5.505 5.619 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.593 -3.019 5.298 1.00 0.00 H new ATOM 0 HH TYR A 20 7.307 -4.520 6.925 1.00 0.00 H new ATOM 274 N ALA A 21 2.712 -3.274 -0.825 1.00 0.00 N ATOM 275 CA ALA A 21 2.071 -2.718 -2.052 1.00 0.00 C ATOM 276 C ALA A 21 0.642 -2.269 -1.735 1.00 0.00 C ATOM 277 O ALA A 21 -0.021 -2.838 -0.886 1.00 0.00 O ATOM 278 CB ALA A 21 2.059 -3.872 -3.054 1.00 0.00 C ATOM 0 H ALA A 21 2.174 -4.000 -0.351 1.00 0.00 H new ATOM 0 HA ALA A 21 2.603 -1.850 -2.441 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.601 -3.540 -3.986 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.081 -4.196 -3.248 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.486 -4.704 -2.644 1.00 0.00 H new ATOM 284 N CYS A 22 0.163 -1.254 -2.410 1.00 0.00 N ATOM 285 CA CYS A 22 -1.226 -0.766 -2.148 1.00 0.00 C ATOM 286 C CYS A 22 -2.248 -1.867 -2.459 1.00 0.00 C ATOM 287 O CYS A 22 -2.071 -2.648 -3.376 1.00 0.00 O ATOM 288 CB CYS A 22 -1.419 0.427 -3.085 1.00 0.00 C ATOM 289 SG CYS A 22 -2.488 1.646 -2.285 1.00 0.00 S ATOM 0 H CYS A 22 0.673 -0.743 -3.130 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.370 -0.488 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.455 0.874 -3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.862 0.098 -4.025 1.00 0.00 H new ATOM 294 N ASN A 23 -3.311 -1.938 -1.695 1.00 0.00 N ATOM 295 CA ASN A 23 -4.344 -2.993 -1.934 1.00 0.00 C ATOM 296 C ASN A 23 -5.713 -2.356 -2.207 1.00 0.00 C ATOM 297 O ASN A 23 -5.988 -1.247 -1.787 1.00 0.00 O ATOM 298 CB ASN A 23 -4.385 -3.804 -0.636 1.00 0.00 C ATOM 299 CG ASN A 23 -4.788 -5.249 -0.945 1.00 0.00 C ATOM 300 OD1 ASN A 23 -5.960 -5.556 -1.041 1.00 0.00 O ATOM 301 ND2 ASN A 23 -3.861 -6.155 -1.104 1.00 0.00 N ATOM 0 H ASN A 23 -3.508 -1.310 -0.916 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.106 -3.610 -2.800 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.409 -3.784 -0.152 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.095 -3.359 0.060 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.121 -7.120 -1.309 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.877 -5.898 -1.024 1.00 0.00 H new ATOM 308 N SER A 24 -6.573 -3.058 -2.903 1.00 0.00 N ATOM 309 CA SER A 24 -7.931 -2.508 -3.203 1.00 0.00 C ATOM 310 C SER A 24 -8.926 -2.941 -2.119 1.00 0.00 C ATOM 311 O SER A 24 -9.695 -2.141 -1.620 1.00 0.00 O ATOM 312 CB SER A 24 -8.313 -3.103 -4.559 1.00 0.00 C ATOM 313 OG SER A 24 -7.586 -2.439 -5.584 1.00 0.00 O ATOM 0 H SER A 24 -6.393 -3.990 -3.277 1.00 0.00 H new ATOM 0 HA SER A 24 -7.941 -1.418 -3.225 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.094 -4.171 -4.575 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.384 -2.994 -4.728 1.00 0.00 H new ATOM 0 HG SER A 24 -7.827 -2.819 -6.455 1.00 0.00 H new ATOM 319 N ARG A 25 -8.907 -4.201 -1.748 1.00 0.00 N ATOM 320 CA ARG A 25 -9.844 -4.696 -0.687 1.00 0.00 C ATOM 321 C ARG A 25 -9.487 -4.070 0.668 1.00 0.00 C ATOM 322 O ARG A 25 -10.352 -3.777 1.471 1.00 0.00 O ATOM 323 CB ARG A 25 -9.639 -6.214 -0.643 1.00 0.00 C ATOM 324 CG ARG A 25 -10.379 -6.871 -1.814 1.00 0.00 C ATOM 325 CD ARG A 25 -11.537 -7.721 -1.282 1.00 0.00 C ATOM 326 NE ARG A 25 -10.909 -8.990 -0.815 1.00 0.00 N ATOM 327 CZ ARG A 25 -11.570 -10.115 -0.890 1.00 0.00 C ATOM 328 NH1 ARG A 25 -12.474 -10.402 0.011 1.00 0.00 N ATOM 329 NH2 ARG A 25 -11.326 -10.951 -1.866 1.00 0.00 N ATOM 0 H ARG A 25 -8.282 -4.908 -2.135 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.880 -4.432 -0.900 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.576 -6.448 -0.695 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.008 -6.613 0.302 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.758 -6.106 -2.492 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.692 -7.493 -2.388 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.055 -7.215 -0.467 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.276 -7.911 -2.060 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.962 -8.980 -0.436 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.662 -9.748 0.771 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.991 -11.280 -0.046 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.621 -10.725 -2.567 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.841 -11.829 -1.926 1.00 0.00 H new ATOM 343 N ASP A 26 -8.219 -3.859 0.918 1.00 0.00 N ATOM 344 CA ASP A 26 -7.793 -3.246 2.213 1.00 0.00 C ATOM 345 C ASP A 26 -7.756 -1.715 2.090 1.00 0.00 C ATOM 346 O ASP A 26 -7.911 -1.006 3.066 1.00 0.00 O ATOM 347 CB ASP A 26 -6.389 -3.797 2.469 1.00 0.00 C ATOM 348 CG ASP A 26 -6.472 -5.293 2.787 1.00 0.00 C ATOM 349 OD1 ASP A 26 -6.724 -5.623 3.935 1.00 0.00 O ATOM 350 OD2 ASP A 26 -6.285 -6.083 1.877 1.00 0.00 O ATOM 0 H ASP A 26 -7.458 -4.086 0.278 1.00 0.00 H new ATOM 0 HA ASP A 26 -8.479 -3.482 3.027 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.759 -3.636 1.594 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.924 -3.264 3.299 1.00 0.00 H new ATOM 355 N LYS A 27 -7.555 -1.210 0.891 1.00 0.00 N ATOM 356 CA LYS A 27 -7.509 0.274 0.664 1.00 0.00 C ATOM 357 C LYS A 27 -6.316 0.929 1.387 1.00 0.00 C ATOM 358 O LYS A 27 -6.274 2.135 1.548 1.00 0.00 O ATOM 359 CB LYS A 27 -8.838 0.814 1.206 1.00 0.00 C ATOM 360 CG LYS A 27 -9.489 1.724 0.161 1.00 0.00 C ATOM 361 CD LYS A 27 -9.339 3.185 0.589 1.00 0.00 C ATOM 362 CE LYS A 27 -9.787 4.100 -0.554 1.00 0.00 C ATOM 363 NZ LYS A 27 -9.754 5.478 0.013 1.00 0.00 N ATOM 0 H LYS A 27 -7.419 -1.771 0.050 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.375 0.503 -0.393 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -9.506 -0.013 1.449 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.667 1.368 2.129 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.022 1.570 -0.812 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -10.544 1.473 0.052 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.938 3.378 1.479 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.302 3.394 0.851 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.122 4.012 -1.413 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.788 3.839 -0.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.049 6.160 -0.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.402 5.535 0.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.788 5.702 0.325 1.00 0.00 H new ATOM 377 N TRP A 28 -5.337 0.157 1.802 1.00 0.00 N ATOM 378 CA TRP A 28 -4.149 0.758 2.486 1.00 0.00 C ATOM 379 C TRP A 28 -2.867 0.024 2.076 1.00 0.00 C ATOM 380 O TRP A 28 -2.889 -0.860 1.237 1.00 0.00 O ATOM 381 CB TRP A 28 -4.409 0.640 4.002 1.00 0.00 C ATOM 382 CG TRP A 28 -4.537 -0.793 4.446 1.00 0.00 C ATOM 383 CD1 TRP A 28 -3.686 -1.803 4.136 1.00 0.00 C ATOM 384 CD2 TRP A 28 -5.559 -1.374 5.305 1.00 0.00 C ATOM 385 NE1 TRP A 28 -4.132 -2.965 4.740 1.00 0.00 N ATOM 386 CE2 TRP A 28 -5.282 -2.752 5.472 1.00 0.00 C ATOM 387 CE3 TRP A 28 -6.691 -0.843 5.944 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -6.102 -3.573 6.248 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -7.518 -1.665 6.726 1.00 0.00 C ATOM 390 CH2 TRP A 28 -7.224 -3.028 6.877 1.00 0.00 C ATOM 0 H TRP A 28 -5.311 -0.857 1.697 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.012 1.802 2.204 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.594 1.116 4.547 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.321 1.180 4.256 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.804 -1.714 3.519 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.667 -3.869 4.655 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.927 0.205 5.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -5.871 -4.622 6.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.385 -1.245 7.214 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -7.864 -3.656 7.479 1.00 0.00 H new ATOM 401 N CYS A 29 -1.752 0.384 2.660 1.00 0.00 N ATOM 402 CA CYS A 29 -0.468 -0.293 2.306 1.00 0.00 C ATOM 403 C CYS A 29 -0.460 -1.723 2.853 1.00 0.00 C ATOM 404 O CYS A 29 -0.361 -1.943 4.047 1.00 0.00 O ATOM 405 CB CYS A 29 0.627 0.547 2.960 1.00 0.00 C ATOM 406 SG CYS A 29 1.096 1.889 1.841 1.00 0.00 S ATOM 0 H CYS A 29 -1.676 1.117 3.366 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.323 -0.366 1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.273 0.954 3.907 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.494 -0.075 3.185 1.00 0.00 H new ATOM 411 N LYS A 30 -0.567 -2.692 1.982 1.00 0.00 N ATOM 412 CA LYS A 30 -0.571 -4.117 2.428 1.00 0.00 C ATOM 413 C LYS A 30 0.743 -4.793 2.023 1.00 0.00 C ATOM 414 O LYS A 30 1.585 -4.191 1.389 1.00 0.00 O ATOM 415 CB LYS A 30 -1.756 -4.757 1.694 1.00 0.00 C ATOM 416 CG LYS A 30 -2.512 -5.694 2.642 1.00 0.00 C ATOM 417 CD LYS A 30 -2.797 -7.024 1.936 1.00 0.00 C ATOM 418 CE LYS A 30 -2.270 -8.183 2.789 1.00 0.00 C ATOM 419 NZ LYS A 30 -3.350 -8.466 3.778 1.00 0.00 N ATOM 0 H LYS A 30 -0.652 -2.557 0.975 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.662 -4.217 3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.427 -3.982 1.323 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.400 -5.313 0.826 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.923 -5.868 3.543 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.447 -5.231 2.957 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.869 -7.138 1.772 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.322 -7.036 0.955 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.059 -9.059 2.175 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.340 -7.912 3.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.058 -9.250 4.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.525 -7.618 4.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.221 -8.728 3.275 1.00 0.00 H new ATOM 433 N VAL A 31 0.925 -6.039 2.377 1.00 0.00 N ATOM 434 CA VAL A 31 2.187 -6.748 1.998 1.00 0.00 C ATOM 435 C VAL A 31 2.112 -7.207 0.532 1.00 0.00 C ATOM 436 O VAL A 31 1.049 -7.229 -0.063 1.00 0.00 O ATOM 437 CB VAL A 31 2.275 -7.946 2.956 1.00 0.00 C ATOM 438 CG1 VAL A 31 1.280 -9.035 2.538 1.00 0.00 C ATOM 439 CG2 VAL A 31 3.695 -8.517 2.932 1.00 0.00 C ATOM 0 H VAL A 31 0.257 -6.596 2.910 1.00 0.00 H new ATOM 0 HA VAL A 31 3.068 -6.111 2.079 1.00 0.00 H new ATOM 0 HB VAL A 31 2.030 -7.610 3.964 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.353 -9.878 3.225 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.268 -8.632 2.564 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.511 -9.370 1.527 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.757 -9.367 3.612 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.939 -8.843 1.921 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.401 -7.749 3.246 1.00 0.00 H new