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=-0.1) 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= -0.87 K(o=-0.87,f=-6.1!) 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 9.573 5.027 3.132 1.00 0.00 N ATOM 19 CA CYS A 2 8.378 4.331 2.559 1.00 0.00 C ATOM 20 C CYS A 2 7.514 3.726 3.675 1.00 0.00 C ATOM 21 O CYS A 2 7.883 3.736 4.835 1.00 0.00 O ATOM 22 CB CYS A 2 8.953 3.229 1.664 1.00 0.00 C ATOM 23 SG CYS A 2 9.727 1.947 2.685 1.00 0.00 S ATOM 0 HA CYS A 2 7.734 5.014 2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.161 2.793 1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.687 3.652 0.977 1.00 0.00 H new ATOM 28 N LYS A 3 6.367 3.195 3.325 1.00 0.00 N ATOM 29 CA LYS A 3 5.470 2.580 4.353 1.00 0.00 C ATOM 30 C LYS A 3 5.494 1.053 4.227 1.00 0.00 C ATOM 31 O LYS A 3 5.561 0.513 3.138 1.00 0.00 O ATOM 32 CB LYS A 3 4.071 3.124 4.044 1.00 0.00 C ATOM 33 CG LYS A 3 3.972 4.583 4.499 1.00 0.00 C ATOM 34 CD LYS A 3 4.031 5.505 3.279 1.00 0.00 C ATOM 35 CE LYS A 3 4.598 6.867 3.690 1.00 0.00 C ATOM 36 NZ LYS A 3 5.457 7.290 2.547 1.00 0.00 N ATOM 0 H LYS A 3 6.013 3.161 2.369 1.00 0.00 H new ATOM 0 HA LYS A 3 5.782 2.821 5.369 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.870 3.052 2.975 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.316 2.523 4.551 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.041 4.743 5.044 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.787 4.817 5.184 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.654 5.059 2.504 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.034 5.628 2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.801 7.588 3.872 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.176 6.792 4.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.881 8.217 2.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.211 6.589 2.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.879 7.360 1.685 1.00 0.00 H new ATOM 50 N GLY A 4 5.440 0.354 5.335 1.00 0.00 N ATOM 51 CA GLY A 4 5.462 -1.139 5.288 1.00 0.00 C ATOM 52 C GLY A 4 4.040 -1.679 5.092 1.00 0.00 C ATOM 53 O GLY A 4 3.121 -0.941 4.786 1.00 0.00 O ATOM 0 H GLY A 4 5.382 0.755 6.271 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.103 -1.476 4.473 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.886 -1.534 6.211 1.00 0.00 H new ATOM 57 N PHE A 5 3.854 -2.965 5.267 1.00 0.00 N ATOM 58 CA PHE A 5 2.493 -3.565 5.091 1.00 0.00 C ATOM 59 C PHE A 5 1.587 -3.194 6.273 1.00 0.00 C ATOM 60 O PHE A 5 2.038 -3.059 7.396 1.00 0.00 O ATOM 61 CB PHE A 5 2.727 -5.080 5.044 1.00 0.00 C ATOM 62 CG PHE A 5 1.402 -5.802 4.925 1.00 0.00 C ATOM 63 CD1 PHE A 5 0.690 -6.154 6.079 1.00 0.00 C ATOM 64 CD2 PHE A 5 0.888 -6.120 3.662 1.00 0.00 C ATOM 65 CE1 PHE A 5 -0.535 -6.821 5.970 1.00 0.00 C ATOM 66 CE2 PHE A 5 -0.338 -6.789 3.554 1.00 0.00 C ATOM 67 CZ PHE A 5 -1.049 -7.139 4.707 1.00 0.00 C ATOM 0 H PHE A 5 4.587 -3.626 5.524 1.00 0.00 H new ATOM 0 HA PHE A 5 1.998 -3.202 4.190 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.366 -5.332 4.198 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.248 -5.404 5.945 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.087 -5.910 7.053 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.436 -5.850 2.772 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.084 -7.091 6.860 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.735 -7.035 2.580 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.994 -7.654 4.623 1.00 0.00 H new ATOM 77 N GLY A 6 0.310 -3.032 6.024 1.00 0.00 N ATOM 78 CA GLY A 6 -0.637 -2.674 7.122 1.00 0.00 C ATOM 79 C GLY A 6 -0.556 -1.171 7.411 1.00 0.00 C ATOM 80 O GLY A 6 -0.554 -0.753 8.553 1.00 0.00 O ATOM 0 H GLY A 6 -0.117 -3.133 5.103 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.654 -2.945 6.839 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.395 -3.240 8.022 1.00 0.00 H new ATOM 84 N LYS A 7 -0.492 -0.361 6.384 1.00 0.00 N ATOM 85 CA LYS A 7 -0.414 1.118 6.587 1.00 0.00 C ATOM 86 C LYS A 7 -1.439 1.824 5.693 1.00 0.00 C ATOM 87 O LYS A 7 -1.386 1.725 4.481 1.00 0.00 O ATOM 88 CB LYS A 7 1.013 1.501 6.181 1.00 0.00 C ATOM 89 CG LYS A 7 1.914 1.531 7.420 1.00 0.00 C ATOM 90 CD LYS A 7 1.623 2.793 8.240 1.00 0.00 C ATOM 91 CE LYS A 7 2.348 3.992 7.616 1.00 0.00 C ATOM 92 NZ LYS A 7 1.426 5.148 7.808 1.00 0.00 N ATOM 0 H LYS A 7 -0.490 -0.662 5.409 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.633 1.409 7.614 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.399 0.785 5.456 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.013 2.477 5.696 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.742 0.643 8.028 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.962 1.514 7.120 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.550 2.980 8.270 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.951 2.653 9.270 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.308 4.169 8.102 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.552 3.822 6.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.856 6.005 7.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.523 4.955 7.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.255 5.291 8.824 1.00 0.00 H new ATOM 106 N SER A 8 -2.372 2.532 6.285 1.00 0.00 N ATOM 107 CA SER A 8 -3.413 3.247 5.477 1.00 0.00 C ATOM 108 C SER A 8 -2.755 4.124 4.404 1.00 0.00 C ATOM 109 O SER A 8 -1.937 4.976 4.700 1.00 0.00 O ATOM 110 CB SER A 8 -4.178 4.111 6.482 1.00 0.00 C ATOM 111 OG SER A 8 -5.445 4.453 5.935 1.00 0.00 O ATOM 0 H SER A 8 -2.458 2.646 7.295 1.00 0.00 H new ATOM 0 HA SER A 8 -4.070 2.552 4.954 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.307 3.571 7.420 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.611 5.014 6.709 1.00 0.00 H new ATOM 0 HG SER A 8 -5.940 5.005 6.576 1.00 0.00 H new ATOM 117 N CYS A 9 -3.106 3.913 3.160 1.00 0.00 N ATOM 118 CA CYS A 9 -2.505 4.722 2.056 1.00 0.00 C ATOM 119 C CYS A 9 -3.544 4.981 0.956 1.00 0.00 C ATOM 120 O CYS A 9 -4.666 4.512 1.027 1.00 0.00 O ATOM 121 CB CYS A 9 -1.349 3.866 1.527 1.00 0.00 C ATOM 122 SG CYS A 9 -2.003 2.395 0.700 1.00 0.00 S ATOM 0 H CYS A 9 -3.785 3.213 2.861 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.164 5.700 2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.743 4.447 0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.696 3.572 2.349 1.00 0.00 H new ATOM 127 N VAL A 10 -3.180 5.728 -0.059 1.00 0.00 N ATOM 128 CA VAL A 10 -4.145 6.023 -1.164 1.00 0.00 C ATOM 129 C VAL A 10 -3.887 5.092 -2.359 1.00 0.00 C ATOM 130 O VAL A 10 -2.791 5.058 -2.888 1.00 0.00 O ATOM 131 CB VAL A 10 -3.880 7.483 -1.553 1.00 0.00 C ATOM 132 CG1 VAL A 10 -4.817 7.891 -2.692 1.00 0.00 C ATOM 133 CG2 VAL A 10 -4.128 8.393 -0.345 1.00 0.00 C ATOM 0 H VAL A 10 -2.256 6.146 -0.169 1.00 0.00 H new ATOM 0 HA VAL A 10 -5.179 5.867 -0.857 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.844 7.583 -1.878 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.626 8.929 -2.966 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.641 7.249 -3.555 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.852 7.786 -2.367 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.939 9.429 -0.625 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.162 8.289 -0.017 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.460 8.109 0.468 1.00 0.00 H new ATOM 143 N PRO A 11 -4.913 4.369 -2.752 1.00 0.00 N ATOM 144 CA PRO A 11 -4.794 3.435 -3.904 1.00 0.00 C ATOM 145 C PRO A 11 -4.706 4.222 -5.218 1.00 0.00 C ATOM 146 O PRO A 11 -5.492 5.118 -5.466 1.00 0.00 O ATOM 147 CB PRO A 11 -6.083 2.618 -3.839 1.00 0.00 C ATOM 148 CG PRO A 11 -7.059 3.493 -3.120 1.00 0.00 C ATOM 149 CD PRO A 11 -6.264 4.351 -2.171 1.00 0.00 C ATOM 0 HA PRO A 11 -3.901 2.811 -3.863 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.441 2.365 -4.837 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.929 1.679 -3.308 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.615 4.111 -3.825 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.789 2.892 -2.578 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.680 5.356 -2.098 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.260 3.934 -1.164 1.00 0.00 H new ATOM 157 N GLY A 12 -3.752 3.899 -6.056 1.00 0.00 N ATOM 158 CA GLY A 12 -3.603 4.632 -7.350 1.00 0.00 C ATOM 159 C GLY A 12 -2.314 5.460 -7.323 1.00 0.00 C ATOM 160 O GLY A 12 -1.624 5.577 -8.318 1.00 0.00 O ATOM 0 H GLY A 12 -3.069 3.158 -5.899 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.577 3.925 -8.179 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.462 5.283 -7.513 1.00 0.00 H new ATOM 164 N LYS A 13 -1.982 6.029 -6.188 1.00 0.00 N ATOM 165 CA LYS A 13 -0.732 6.845 -6.086 1.00 0.00 C ATOM 166 C LYS A 13 0.459 5.956 -5.697 1.00 0.00 C ATOM 167 O LYS A 13 1.601 6.321 -5.903 1.00 0.00 O ATOM 168 CB LYS A 13 -1.010 7.873 -4.985 1.00 0.00 C ATOM 169 CG LYS A 13 -1.608 9.141 -5.599 1.00 0.00 C ATOM 170 CD LYS A 13 -3.134 9.094 -5.488 1.00 0.00 C ATOM 171 CE LYS A 13 -3.743 10.253 -6.285 1.00 0.00 C ATOM 172 NZ LYS A 13 -3.891 11.367 -5.304 1.00 0.00 N ATOM 0 H LYS A 13 -2.525 5.963 -5.327 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.479 7.320 -7.034 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.697 7.455 -4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.087 8.114 -4.458 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.223 10.022 -5.086 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.312 9.226 -6.645 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.507 8.143 -5.867 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.435 9.160 -4.442 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.098 10.542 -7.115 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.706 9.974 -6.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.303 12.196 -5.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.516 11.066 -4.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.958 11.617 -4.919 1.00 0.00 H new ATOM 186 N ASN A 14 0.198 4.792 -5.135 1.00 0.00 N ATOM 187 CA ASN A 14 1.302 3.868 -4.726 1.00 0.00 C ATOM 188 C ASN A 14 2.275 4.586 -3.781 1.00 0.00 C ATOM 189 O ASN A 14 3.413 4.852 -4.124 1.00 0.00 O ATOM 190 CB ASN A 14 1.994 3.456 -6.032 1.00 0.00 C ATOM 191 CG ASN A 14 2.831 2.195 -5.797 1.00 0.00 C ATOM 192 OD1 ASN A 14 2.317 1.181 -5.364 1.00 0.00 O ATOM 193 ND2 ASN A 14 4.108 2.215 -6.064 1.00 0.00 N ATOM 0 H ASN A 14 -0.742 4.445 -4.943 1.00 0.00 H new ATOM 0 HA ASN A 14 0.932 2.998 -4.184 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.250 3.271 -6.807 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.631 4.266 -6.389 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.674 1.381 -5.910 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.540 3.065 -6.427 1.00 0.00 H new ATOM 200 N GLU A 15 1.829 4.897 -2.589 1.00 0.00 N ATOM 201 CA GLU A 15 2.715 5.595 -1.605 1.00 0.00 C ATOM 202 C GLU A 15 3.233 4.594 -0.560 1.00 0.00 C ATOM 203 O GLU A 15 2.998 4.735 0.626 1.00 0.00 O ATOM 204 CB GLU A 15 1.837 6.679 -0.953 1.00 0.00 C ATOM 205 CG GLU A 15 0.580 6.049 -0.337 1.00 0.00 C ATOM 206 CD GLU A 15 0.235 6.760 0.975 1.00 0.00 C ATOM 207 OE1 GLU A 15 0.911 6.507 1.960 1.00 0.00 O ATOM 208 OE2 GLU A 15 -0.703 7.540 0.975 1.00 0.00 O ATOM 0 H GLU A 15 0.887 4.697 -2.254 1.00 0.00 H new ATOM 0 HA GLU A 15 3.592 6.035 -2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.405 7.201 -0.183 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.552 7.422 -1.698 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.255 6.125 -1.033 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.746 4.987 -0.154 1.00 0.00 H new ATOM 215 N CYS A 16 3.937 3.580 -1.000 1.00 0.00 N ATOM 216 CA CYS A 16 4.478 2.560 -0.050 1.00 0.00 C ATOM 217 C CYS A 16 5.883 2.119 -0.484 1.00 0.00 C ATOM 218 O CYS A 16 6.452 2.659 -1.416 1.00 0.00 O ATOM 219 CB CYS A 16 3.499 1.386 -0.135 1.00 0.00 C ATOM 220 SG CYS A 16 2.555 1.274 1.403 1.00 0.00 S ATOM 0 H CYS A 16 4.161 3.415 -1.981 1.00 0.00 H new ATOM 0 HA CYS A 16 4.568 2.948 0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.823 1.523 -0.979 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.043 0.457 -0.309 1.00 0.00 H new ATOM 225 N CYS A 17 6.444 1.137 0.180 1.00 0.00 N ATOM 226 CA CYS A 17 7.810 0.657 -0.200 1.00 0.00 C ATOM 227 C CYS A 17 7.729 -0.239 -1.442 1.00 0.00 C ATOM 228 O CYS A 17 6.664 -0.691 -1.824 1.00 0.00 O ATOM 229 CB CYS A 17 8.314 -0.139 1.008 1.00 0.00 C ATOM 230 SG CYS A 17 9.994 0.394 1.422 1.00 0.00 S ATOM 0 H CYS A 17 6.016 0.648 0.967 1.00 0.00 H new ATOM 0 HA CYS A 17 8.480 1.481 -0.445 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.652 0.014 1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.304 -1.206 0.784 1.00 0.00 H new ATOM 235 N SER A 18 8.849 -0.498 -2.072 1.00 0.00 N ATOM 236 CA SER A 18 8.850 -1.364 -3.293 1.00 0.00 C ATOM 237 C SER A 18 8.320 -2.763 -2.957 1.00 0.00 C ATOM 238 O SER A 18 8.781 -3.403 -2.030 1.00 0.00 O ATOM 239 CB SER A 18 10.315 -1.437 -3.731 1.00 0.00 C ATOM 240 OG SER A 18 10.378 -1.774 -5.111 1.00 0.00 O ATOM 0 H SER A 18 9.765 -0.146 -1.793 1.00 0.00 H new ATOM 0 HA SER A 18 8.209 -0.964 -4.079 1.00 0.00 H new ATOM 0 HB2 SER A 18 10.807 -0.480 -3.556 1.00 0.00 H new ATOM 0 HB3 SER A 18 10.847 -2.182 -3.139 1.00 0.00 H new ATOM 0 HG SER A 18 11.315 -1.820 -5.394 1.00 0.00 H new ATOM 246 N GLY A 19 7.354 -3.237 -3.703 1.00 0.00 N ATOM 247 CA GLY A 19 6.787 -4.593 -3.433 1.00 0.00 C ATOM 248 C GLY A 19 5.397 -4.466 -2.797 1.00 0.00 C ATOM 249 O GLY A 19 4.530 -5.287 -3.025 1.00 0.00 O ATOM 0 H GLY A 19 6.933 -2.742 -4.489 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.720 -5.159 -4.362 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.450 -5.147 -2.769 1.00 0.00 H new ATOM 253 N TYR A 20 5.181 -3.452 -1.994 1.00 0.00 N ATOM 254 CA TYR A 20 3.847 -3.283 -1.337 1.00 0.00 C ATOM 255 C TYR A 20 3.042 -2.178 -2.031 1.00 0.00 C ATOM 256 O TYR A 20 3.476 -1.045 -2.122 1.00 0.00 O ATOM 257 CB TYR A 20 4.157 -2.895 0.115 1.00 0.00 C ATOM 258 CG TYR A 20 5.120 -3.893 0.718 1.00 0.00 C ATOM 259 CD1 TYR A 20 4.735 -5.230 0.885 1.00 0.00 C ATOM 260 CD2 TYR A 20 6.400 -3.480 1.105 1.00 0.00 C ATOM 261 CE1 TYR A 20 5.631 -6.152 1.439 1.00 0.00 C ATOM 262 CE2 TYR A 20 7.296 -4.401 1.658 1.00 0.00 C ATOM 263 CZ TYR A 20 6.912 -5.738 1.825 1.00 0.00 C ATOM 264 OH TYR A 20 7.796 -6.646 2.371 1.00 0.00 O ATOM 0 H TYR A 20 5.870 -2.735 -1.766 1.00 0.00 H new ATOM 0 HA TYR A 20 3.247 -4.191 -1.395 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.587 -1.894 0.150 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.236 -2.866 0.698 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.747 -5.549 0.586 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.696 -2.449 0.977 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.334 -7.182 1.569 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.284 -4.081 1.956 1.00 0.00 H new ATOM 0 HH TYR A 20 8.640 -6.195 2.582 1.00 0.00 H new ATOM 274 N ALA A 21 1.870 -2.505 -2.517 1.00 0.00 N ATOM 275 CA ALA A 21 1.020 -1.484 -3.204 1.00 0.00 C ATOM 276 C ALA A 21 -0.209 -1.152 -2.347 1.00 0.00 C ATOM 277 O ALA A 21 -0.405 -1.715 -1.287 1.00 0.00 O ATOM 278 CB ALA A 21 0.595 -2.143 -4.518 1.00 0.00 C ATOM 0 H ALA A 21 1.464 -3.439 -2.467 1.00 0.00 H new ATOM 0 HA ALA A 21 1.553 -0.548 -3.370 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.034 -1.455 -5.083 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.480 -2.390 -5.104 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.036 -3.054 -4.304 1.00 0.00 H new ATOM 284 N CYS A 22 -1.040 -0.247 -2.799 1.00 0.00 N ATOM 285 CA CYS A 22 -2.259 0.117 -2.012 1.00 0.00 C ATOM 286 C CYS A 22 -3.483 -0.623 -2.568 1.00 0.00 C ATOM 287 O CYS A 22 -3.753 -0.583 -3.755 1.00 0.00 O ATOM 288 CB CYS A 22 -2.412 1.628 -2.194 1.00 0.00 C ATOM 289 SG CYS A 22 -1.206 2.484 -1.153 1.00 0.00 S ATOM 0 H CYS A 22 -0.928 0.256 -3.679 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.173 -0.157 -0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.262 1.896 -3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.423 1.937 -1.928 1.00 0.00 H new ATOM 294 N ASN A 23 -4.222 -1.303 -1.724 1.00 0.00 N ATOM 295 CA ASN A 23 -5.425 -2.052 -2.210 1.00 0.00 C ATOM 296 C ASN A 23 -6.722 -1.344 -1.789 1.00 0.00 C ATOM 297 O ASN A 23 -6.698 -0.325 -1.125 1.00 0.00 O ATOM 298 CB ASN A 23 -5.317 -3.446 -1.567 1.00 0.00 C ATOM 299 CG ASN A 23 -5.684 -3.392 -0.075 1.00 0.00 C ATOM 300 OD1 ASN A 23 -5.548 -2.369 0.568 1.00 0.00 O ATOM 301 ND2 ASN A 23 -6.143 -4.468 0.505 1.00 0.00 N ATOM 0 H ASN A 23 -4.045 -1.372 -0.722 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.456 -2.111 -3.298 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.979 -4.141 -2.083 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.302 -3.826 -1.682 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.387 -4.449 1.495 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.258 -5.327 -0.032 1.00 0.00 H new ATOM 308 N SER A 24 -7.853 -1.880 -2.180 1.00 0.00 N ATOM 309 CA SER A 24 -9.160 -1.250 -1.815 1.00 0.00 C ATOM 310 C SER A 24 -9.867 -2.050 -0.709 1.00 0.00 C ATOM 311 O SER A 24 -10.689 -1.517 0.013 1.00 0.00 O ATOM 312 CB SER A 24 -9.984 -1.269 -3.105 1.00 0.00 C ATOM 313 OG SER A 24 -10.219 -2.615 -3.499 1.00 0.00 O ATOM 0 H SER A 24 -7.927 -2.730 -2.739 1.00 0.00 H new ATOM 0 HA SER A 24 -9.028 -0.240 -1.426 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.932 -0.753 -2.951 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.455 -0.735 -3.895 1.00 0.00 H new ATOM 0 HG SER A 24 -10.748 -2.627 -4.324 1.00 0.00 H new ATOM 319 N ARG A 25 -9.557 -3.321 -0.569 1.00 0.00 N ATOM 320 CA ARG A 25 -10.215 -4.151 0.493 1.00 0.00 C ATOM 321 C ARG A 25 -9.982 -3.530 1.878 1.00 0.00 C ATOM 322 O ARG A 25 -10.890 -3.424 2.679 1.00 0.00 O ATOM 323 CB ARG A 25 -9.543 -5.525 0.404 1.00 0.00 C ATOM 324 CG ARG A 25 -10.527 -6.608 0.855 1.00 0.00 C ATOM 325 CD ARG A 25 -11.244 -7.189 -0.367 1.00 0.00 C ATOM 326 NE ARG A 25 -12.077 -8.304 0.166 1.00 0.00 N ATOM 327 CZ ARG A 25 -11.591 -9.515 0.220 1.00 0.00 C ATOM 328 NH1 ARG A 25 -11.522 -10.241 -0.867 1.00 0.00 N ATOM 329 NH2 ARG A 25 -11.173 -10.000 1.361 1.00 0.00 N ATOM 0 H ARG A 25 -8.877 -3.818 -1.145 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.294 -4.215 0.351 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.219 -5.717 -0.619 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.651 -5.546 1.030 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.996 -7.397 1.388 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.254 -6.187 1.550 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.861 -6.436 -0.857 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.531 -7.549 -1.108 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.027 -8.121 0.489 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.848 -9.861 -1.756 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.142 -11.187 -0.825 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.227 -9.432 2.207 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.793 -10.946 1.405 1.00 0.00 H new ATOM 343 N ASP A 26 -8.770 -3.119 2.156 1.00 0.00 N ATOM 344 CA ASP A 26 -8.459 -2.500 3.480 1.00 0.00 C ATOM 345 C ASP A 26 -7.989 -1.046 3.303 1.00 0.00 C ATOM 346 O ASP A 26 -7.764 -0.344 4.272 1.00 0.00 O ATOM 347 CB ASP A 26 -7.329 -3.354 4.060 1.00 0.00 C ATOM 348 CG ASP A 26 -7.891 -4.677 4.586 1.00 0.00 C ATOM 349 OD1 ASP A 26 -8.169 -5.547 3.775 1.00 0.00 O ATOM 350 OD2 ASP A 26 -8.029 -4.801 5.792 1.00 0.00 O ATOM 0 H ASP A 26 -7.977 -3.187 1.517 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.333 -2.472 4.131 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.578 -3.547 3.294 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.831 -2.815 4.866 1.00 0.00 H new ATOM 355 N LYS A 27 -7.833 -0.591 2.075 1.00 0.00 N ATOM 356 CA LYS A 27 -7.370 0.813 1.825 1.00 0.00 C ATOM 357 C LYS A 27 -6.009 1.058 2.496 1.00 0.00 C ATOM 358 O LYS A 27 -5.743 2.130 3.009 1.00 0.00 O ATOM 359 CB LYS A 27 -8.455 1.713 2.430 1.00 0.00 C ATOM 360 CG LYS A 27 -8.818 2.816 1.433 1.00 0.00 C ATOM 361 CD LYS A 27 -9.421 4.006 2.183 1.00 0.00 C ATOM 362 CE LYS A 27 -9.721 5.137 1.193 1.00 0.00 C ATOM 363 NZ LYS A 27 -11.200 5.111 1.006 1.00 0.00 N ATOM 0 H LYS A 27 -8.009 -1.139 1.233 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.231 1.016 0.763 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -9.338 1.123 2.673 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.100 2.153 3.362 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.930 3.131 0.884 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.529 2.437 0.699 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.336 3.702 2.692 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.729 4.354 2.950 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.390 6.100 1.583 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.202 4.981 0.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.479 5.859 0.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.486 4.186 0.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.668 5.270 1.921 1.00 0.00 H new ATOM 377 N TRP A 28 -5.144 0.072 2.490 1.00 0.00 N ATOM 378 CA TRP A 28 -3.799 0.244 3.122 1.00 0.00 C ATOM 379 C TRP A 28 -2.707 -0.426 2.276 1.00 0.00 C ATOM 380 O TRP A 28 -2.937 -0.823 1.148 1.00 0.00 O ATOM 381 CB TRP A 28 -3.914 -0.398 4.521 1.00 0.00 C ATOM 382 CG TRP A 28 -4.061 -1.898 4.453 1.00 0.00 C ATOM 383 CD1 TRP A 28 -4.126 -2.651 3.327 1.00 0.00 C ATOM 384 CD2 TRP A 28 -4.160 -2.833 5.566 1.00 0.00 C ATOM 385 NE1 TRP A 28 -4.259 -3.981 3.682 1.00 0.00 N ATOM 386 CE2 TRP A 28 -4.283 -4.144 5.050 1.00 0.00 C ATOM 387 CE3 TRP A 28 -4.153 -2.670 6.962 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -4.397 -5.253 5.888 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -4.267 -3.784 7.809 1.00 0.00 C ATOM 390 CH2 TRP A 28 -4.389 -5.073 7.273 1.00 0.00 C ATOM 0 H TRP A 28 -5.312 -0.844 2.075 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.514 1.294 3.195 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.029 -0.148 5.107 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.772 0.026 5.043 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.081 -2.273 2.316 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.331 -4.748 3.013 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.059 -1.681 7.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.491 -6.244 5.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -4.261 -3.647 8.880 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.477 -5.926 7.930 1.00 0.00 H new ATOM 401 N CYS A 29 -1.521 -0.546 2.814 1.00 0.00 N ATOM 402 CA CYS A 29 -0.408 -1.184 2.049 1.00 0.00 C ATOM 403 C CYS A 29 -0.583 -2.707 2.027 1.00 0.00 C ATOM 404 O CYS A 29 -0.811 -3.331 3.047 1.00 0.00 O ATOM 405 CB CYS A 29 0.866 -0.801 2.805 1.00 0.00 C ATOM 406 SG CYS A 29 2.250 -0.707 1.645 1.00 0.00 S ATOM 0 H CYS A 29 -1.275 -0.229 3.752 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.380 -0.853 1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.731 0.158 3.305 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.077 -1.537 3.580 1.00 0.00 H new ATOM 411 N LYS A 30 -0.475 -3.305 0.868 1.00 0.00 N ATOM 412 CA LYS A 30 -0.630 -4.786 0.760 1.00 0.00 C ATOM 413 C LYS A 30 0.446 -5.362 -0.167 1.00 0.00 C ATOM 414 O LYS A 30 0.903 -4.705 -1.083 1.00 0.00 O ATOM 415 CB LYS A 30 -2.026 -5.001 0.167 1.00 0.00 C ATOM 416 CG LYS A 30 -2.897 -5.769 1.167 1.00 0.00 C ATOM 417 CD LYS A 30 -2.901 -7.260 0.814 1.00 0.00 C ATOM 418 CE LYS A 30 -4.326 -7.703 0.460 1.00 0.00 C ATOM 419 NZ LYS A 30 -4.475 -7.425 -0.998 1.00 0.00 N ATOM 0 H LYS A 30 -0.285 -2.827 -0.013 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.520 -5.284 1.723 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.485 -4.040 -0.067 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.953 -5.556 -0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.517 -5.626 2.179 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.915 -5.379 1.151 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.232 -7.447 -0.026 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.527 -7.844 1.655 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.474 -8.761 0.676 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.065 -7.153 1.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.427 -7.704 -1.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.337 -6.409 -1.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.764 -7.968 -1.529 1.00 0.00 H new ATOM 433 N VAL A 31 0.854 -6.584 0.070 1.00 0.00 N ATOM 434 CA VAL A 31 1.906 -7.210 -0.792 1.00 0.00 C ATOM 435 C VAL A 31 1.385 -7.405 -2.224 1.00 0.00 C ATOM 436 O VAL A 31 0.204 -7.602 -2.445 1.00 0.00 O ATOM 437 CB VAL A 31 2.219 -8.561 -0.130 1.00 0.00 C ATOM 438 CG1 VAL A 31 1.054 -9.536 -0.335 1.00 0.00 C ATOM 439 CG2 VAL A 31 3.490 -9.150 -0.751 1.00 0.00 C ATOM 0 H VAL A 31 0.504 -7.176 0.823 1.00 0.00 H new ATOM 0 HA VAL A 31 2.796 -6.586 -0.871 1.00 0.00 H new ATOM 0 HB VAL A 31 2.367 -8.405 0.939 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.289 -10.489 0.139 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.150 -9.122 0.112 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.893 -9.691 -1.402 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.713 -10.108 -0.282 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.339 -9.296 -1.821 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.323 -8.466 -0.592 1.00 0.00 H new