USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 Set 1.1: A 21 ASN : amide:sc= 0 X(o=0.0025,f=0.0024) USER MOD Set 1.2: A 33 TYR OH : rot 107:sc= 0.00253 USER MOD Set 2.1: A 13 ASN : amide:sc=-0.00104 X(o=-0.12,f=-0.12) USER MOD Set 2.2: A 15 GLN : amide:sc= -0.12 K(o=-0.12,f=-0.67) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.584 K(o=-0.58,f=-1.4) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0115) USER MOD Single : A 19 SER OG : rot -87:sc= 0.686 USER MOD Single : A 20 SER OG : rot -47:sc= 0.135 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 7.331 6.712 0.845 1.00 0.00 N ATOM 19 CA CYS A 2 7.233 5.252 1.147 1.00 0.00 C ATOM 20 C CYS A 2 6.347 5.018 2.379 1.00 0.00 C ATOM 21 O CYS A 2 6.764 5.239 3.502 1.00 0.00 O ATOM 22 CB CYS A 2 8.674 4.811 1.428 1.00 0.00 C ATOM 23 SG CYS A 2 9.287 3.818 0.045 1.00 0.00 S ATOM 0 HA CYS A 2 6.785 4.690 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.310 5.684 1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.714 4.232 2.350 1.00 0.00 H new ATOM 28 N LEU A 3 5.131 4.566 2.179 1.00 0.00 N ATOM 29 CA LEU A 3 4.227 4.311 3.346 1.00 0.00 C ATOM 30 C LEU A 3 4.562 2.956 3.981 1.00 0.00 C ATOM 31 O LEU A 3 5.004 2.039 3.312 1.00 0.00 O ATOM 32 CB LEU A 3 2.804 4.302 2.777 1.00 0.00 C ATOM 33 CG LEU A 3 2.320 5.742 2.578 1.00 0.00 C ATOM 34 CD1 LEU A 3 1.084 5.746 1.676 1.00 0.00 C ATOM 35 CD2 LEU A 3 1.962 6.358 3.934 1.00 0.00 C ATOM 0 H LEU A 3 4.728 4.364 1.264 1.00 0.00 H new ATOM 0 HA LEU A 3 4.339 5.069 4.122 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.785 3.767 1.828 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.134 3.773 3.455 1.00 0.00 H new ATOM 0 HG LEU A 3 3.113 6.327 2.113 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.740 6.771 1.535 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.338 5.312 0.709 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.292 5.158 2.141 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.618 7.382 3.789 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.171 5.772 4.402 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.842 6.358 4.577 1.00 0.00 H new ATOM 47 N GLY A 4 4.361 2.827 5.270 1.00 0.00 N ATOM 48 CA GLY A 4 4.672 1.539 5.960 1.00 0.00 C ATOM 49 C GLY A 4 3.565 0.514 5.690 1.00 0.00 C ATOM 50 O GLY A 4 2.664 0.748 4.906 1.00 0.00 O ATOM 0 H GLY A 4 3.994 3.562 5.875 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.629 1.152 5.610 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.769 1.707 7.033 1.00 0.00 H new ATOM 54 N PHE A 5 3.632 -0.623 6.337 1.00 0.00 N ATOM 55 CA PHE A 5 2.590 -1.675 6.128 1.00 0.00 C ATOM 56 C PHE A 5 1.356 -1.380 6.992 1.00 0.00 C ATOM 57 O PHE A 5 1.466 -0.925 8.116 1.00 0.00 O ATOM 58 CB PHE A 5 3.260 -2.990 6.553 1.00 0.00 C ATOM 59 CG PHE A 5 2.209 -4.055 6.779 1.00 0.00 C ATOM 60 CD1 PHE A 5 1.617 -4.701 5.687 1.00 0.00 C ATOM 61 CD2 PHE A 5 1.826 -4.391 8.083 1.00 0.00 C ATOM 62 CE1 PHE A 5 0.643 -5.683 5.900 1.00 0.00 C ATOM 63 CE2 PHE A 5 0.852 -5.373 8.295 1.00 0.00 C ATOM 64 CZ PHE A 5 0.261 -6.019 7.204 1.00 0.00 C ATOM 0 H PHE A 5 4.365 -0.868 7.002 1.00 0.00 H new ATOM 0 HA PHE A 5 2.243 -1.717 5.096 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.961 -3.316 5.784 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.836 -2.836 7.465 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.912 -4.442 4.681 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.282 -3.892 8.925 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.186 -6.182 5.058 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.557 -5.632 9.301 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.490 -6.777 7.368 1.00 0.00 H new ATOM 74 N GLY A 6 0.184 -1.641 6.469 1.00 0.00 N ATOM 75 CA GLY A 6 -1.071 -1.388 7.238 1.00 0.00 C ATOM 76 C GLY A 6 -1.227 0.111 7.512 1.00 0.00 C ATOM 77 O GLY A 6 -1.524 0.519 8.618 1.00 0.00 O ATOM 0 H GLY A 6 0.043 -2.022 5.533 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.931 -1.754 6.677 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.047 -1.937 8.179 1.00 0.00 H new ATOM 81 N LYS A 7 -1.031 0.929 6.508 1.00 0.00 N ATOM 82 CA LYS A 7 -1.169 2.406 6.691 1.00 0.00 C ATOM 83 C LYS A 7 -2.299 2.937 5.803 1.00 0.00 C ATOM 84 O LYS A 7 -2.545 2.419 4.730 1.00 0.00 O ATOM 85 CB LYS A 7 0.180 2.990 6.254 1.00 0.00 C ATOM 86 CG LYS A 7 0.248 4.473 6.634 1.00 0.00 C ATOM 87 CD LYS A 7 1.606 4.780 7.271 1.00 0.00 C ATOM 88 CE LYS A 7 1.705 6.280 7.566 1.00 0.00 C ATOM 89 NZ LYS A 7 3.011 6.457 8.266 1.00 0.00 N ATOM 0 H LYS A 7 -0.780 0.635 5.564 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.413 2.677 7.718 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.995 2.445 6.731 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.306 2.874 5.177 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.102 5.092 5.749 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.555 4.717 7.330 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.725 4.209 8.192 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.411 4.476 6.601 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.669 6.865 6.647 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.876 6.614 8.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.147 7.461 8.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.015 5.895 9.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.783 6.138 7.646 1.00 0.00 H new ATOM 103 N GLY A 8 -2.985 3.967 6.241 1.00 0.00 N ATOM 104 CA GLY A 8 -4.099 4.539 5.424 1.00 0.00 C ATOM 105 C GLY A 8 -3.552 4.998 4.069 1.00 0.00 C ATOM 106 O GLY A 8 -2.862 5.996 3.977 1.00 0.00 O ATOM 0 H GLY A 8 -2.819 4.436 7.132 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.879 3.792 5.279 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.555 5.379 5.948 1.00 0.00 H new ATOM 110 N CYS A 9 -3.849 4.269 3.022 1.00 0.00 N ATOM 111 CA CYS A 9 -3.342 4.649 1.669 1.00 0.00 C ATOM 112 C CYS A 9 -4.471 4.581 0.634 1.00 0.00 C ATOM 113 O CYS A 9 -5.418 3.832 0.781 1.00 0.00 O ATOM 114 CB CYS A 9 -2.262 3.613 1.351 1.00 0.00 C ATOM 115 SG CYS A 9 -1.515 3.989 -0.253 1.00 0.00 S ATOM 0 H CYS A 9 -4.422 3.425 3.047 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.956 5.668 1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.499 3.618 2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.696 2.613 1.336 1.00 0.00 H new ATOM 120 N ASN A 10 -4.368 5.357 -0.416 1.00 0.00 N ATOM 121 CA ASN A 10 -5.426 5.341 -1.471 1.00 0.00 C ATOM 122 C ASN A 10 -5.087 4.294 -2.542 1.00 0.00 C ATOM 123 O ASN A 10 -3.945 4.171 -2.944 1.00 0.00 O ATOM 124 CB ASN A 10 -5.413 6.750 -2.071 1.00 0.00 C ATOM 125 CG ASN A 10 -6.826 7.130 -2.521 1.00 0.00 C ATOM 126 OD1 ASN A 10 -7.711 7.298 -1.705 1.00 0.00 O ATOM 127 ND2 ASN A 10 -7.078 7.275 -3.793 1.00 0.00 N ATOM 0 H ASN A 10 -3.596 6.001 -0.588 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.406 5.081 -1.070 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -5.050 7.467 -1.334 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -4.728 6.789 -2.918 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -8.017 7.529 -4.101 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -6.336 7.134 -4.479 1.00 0.00 H new ATOM 134 N PRO A 11 -6.096 3.569 -2.969 1.00 0.00 N ATOM 135 CA PRO A 11 -5.900 2.519 -4.007 1.00 0.00 C ATOM 136 C PRO A 11 -5.631 3.143 -5.389 1.00 0.00 C ATOM 137 O PRO A 11 -5.101 2.494 -6.270 1.00 0.00 O ATOM 138 CB PRO A 11 -7.223 1.758 -4.000 1.00 0.00 C ATOM 139 CG PRO A 11 -8.229 2.731 -3.473 1.00 0.00 C ATOM 140 CD PRO A 11 -7.498 3.656 -2.535 1.00 0.00 C ATOM 0 HA PRO A 11 -5.040 1.881 -3.803 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.489 1.420 -5.002 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.164 0.871 -3.369 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.687 3.291 -4.288 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -9.033 2.211 -2.953 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.875 4.676 -2.606 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.614 3.345 -1.497 1.00 0.00 H new ATOM 148 N SER A 12 -5.991 4.391 -5.585 1.00 0.00 N ATOM 149 CA SER A 12 -5.753 5.045 -6.910 1.00 0.00 C ATOM 150 C SER A 12 -4.339 5.641 -6.971 1.00 0.00 C ATOM 151 O SER A 12 -3.670 5.555 -7.983 1.00 0.00 O ATOM 152 CB SER A 12 -6.806 6.151 -7.008 1.00 0.00 C ATOM 153 OG SER A 12 -7.042 6.455 -8.376 1.00 0.00 O ATOM 0 H SER A 12 -6.438 4.983 -4.885 1.00 0.00 H new ATOM 0 HA SER A 12 -5.831 4.335 -7.733 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.732 5.831 -6.530 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.465 7.041 -6.479 1.00 0.00 H new ATOM 0 HG SER A 12 -7.717 7.162 -8.442 1.00 0.00 H new ATOM 159 N ASN A 13 -3.882 6.242 -5.900 1.00 0.00 N ATOM 160 CA ASN A 13 -2.512 6.843 -5.900 1.00 0.00 C ATOM 161 C ASN A 13 -1.459 5.780 -5.569 1.00 0.00 C ATOM 162 O ASN A 13 -0.440 5.688 -6.225 1.00 0.00 O ATOM 163 CB ASN A 13 -2.544 7.927 -4.818 1.00 0.00 C ATOM 164 CG ASN A 13 -2.454 9.307 -5.474 1.00 0.00 C ATOM 165 OD1 ASN A 13 -3.408 10.060 -5.465 1.00 0.00 O ATOM 166 ND2 ASN A 13 -1.340 9.674 -6.048 1.00 0.00 N ATOM 0 H ASN A 13 -4.398 6.342 -5.026 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.248 7.253 -6.875 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.463 7.848 -4.237 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -1.715 7.788 -4.124 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.271 10.592 -6.488 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.539 9.043 -6.056 1.00 0.00 H new ATOM 173 N ASP A 14 -1.707 4.980 -4.557 1.00 0.00 N ATOM 174 CA ASP A 14 -0.737 3.907 -4.156 1.00 0.00 C ATOM 175 C ASP A 14 0.655 4.502 -3.883 1.00 0.00 C ATOM 176 O ASP A 14 1.499 4.566 -4.759 1.00 0.00 O ATOM 177 CB ASP A 14 -0.697 2.927 -5.338 1.00 0.00 C ATOM 178 CG ASP A 14 -1.404 1.626 -4.947 1.00 0.00 C ATOM 179 OD1 ASP A 14 -2.617 1.574 -5.064 1.00 0.00 O ATOM 180 OD2 ASP A 14 -0.719 0.704 -4.535 1.00 0.00 O ATOM 0 H ASP A 14 -2.550 5.025 -3.985 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.042 3.410 -3.235 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.182 3.370 -6.208 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.336 2.722 -5.619 1.00 0.00 H new ATOM 185 N GLN A 15 0.896 4.937 -2.669 1.00 0.00 N ATOM 186 CA GLN A 15 2.227 5.529 -2.325 1.00 0.00 C ATOM 187 C GLN A 15 2.944 4.669 -1.273 1.00 0.00 C ATOM 188 O GLN A 15 3.583 5.181 -0.372 1.00 0.00 O ATOM 189 CB GLN A 15 1.905 6.920 -1.767 1.00 0.00 C ATOM 190 CG GLN A 15 2.198 7.980 -2.832 1.00 0.00 C ATOM 191 CD GLN A 15 1.123 9.069 -2.783 1.00 0.00 C ATOM 192 OE1 GLN A 15 0.276 9.140 -3.649 1.00 0.00 O ATOM 193 NE2 GLN A 15 1.122 9.928 -1.799 1.00 0.00 N ATOM 0 H GLN A 15 0.226 4.907 -1.900 1.00 0.00 H new ATOM 0 HA GLN A 15 2.893 5.579 -3.187 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.858 6.970 -1.468 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.501 7.112 -0.875 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.182 8.418 -2.662 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.220 7.521 -3.820 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.833 9.870 -1.070 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.410 10.657 -1.759 1.00 0.00 H new ATOM 202 N CYS A 16 2.852 3.365 -1.388 1.00 0.00 N ATOM 203 CA CYS A 16 3.536 2.475 -0.399 1.00 0.00 C ATOM 204 C CYS A 16 4.987 2.226 -0.824 1.00 0.00 C ATOM 205 O CYS A 16 5.388 2.561 -1.924 1.00 0.00 O ATOM 206 CB CYS A 16 2.739 1.168 -0.402 1.00 0.00 C ATOM 207 SG CYS A 16 2.616 0.544 1.292 1.00 0.00 S ATOM 0 H CYS A 16 2.334 2.881 -2.122 1.00 0.00 H new ATOM 0 HA CYS A 16 3.569 2.921 0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.744 1.336 -0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.228 0.431 -1.039 1.00 0.00 H new ATOM 212 N CYS A 17 5.777 1.643 0.042 1.00 0.00 N ATOM 213 CA CYS A 17 7.204 1.374 -0.307 1.00 0.00 C ATOM 214 C CYS A 17 7.329 0.053 -1.071 1.00 0.00 C ATOM 215 O CYS A 17 6.789 -0.963 -0.670 1.00 0.00 O ATOM 216 CB CYS A 17 7.940 1.295 1.033 1.00 0.00 C ATOM 217 SG CYS A 17 9.601 1.993 0.851 1.00 0.00 S ATOM 0 H CYS A 17 5.495 1.342 0.975 1.00 0.00 H new ATOM 0 HA CYS A 17 7.619 2.149 -0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.386 1.841 1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.004 0.259 1.365 1.00 0.00 H new ATOM 222 N LYS A 18 8.044 0.064 -2.167 1.00 0.00 N ATOM 223 CA LYS A 18 8.222 -1.188 -2.971 1.00 0.00 C ATOM 224 C LYS A 18 9.305 -2.084 -2.347 1.00 0.00 C ATOM 225 O LYS A 18 9.320 -3.282 -2.556 1.00 0.00 O ATOM 226 CB LYS A 18 8.643 -0.719 -4.372 1.00 0.00 C ATOM 227 CG LYS A 18 10.013 -0.030 -4.316 1.00 0.00 C ATOM 228 CD LYS A 18 11.101 -1.006 -4.774 1.00 0.00 C ATOM 229 CE LYS A 18 11.317 -0.867 -6.285 1.00 0.00 C ATOM 230 NZ LYS A 18 10.887 -2.173 -6.862 1.00 0.00 N ATOM 0 H LYS A 18 8.514 0.887 -2.543 1.00 0.00 H new ATOM 0 HA LYS A 18 7.308 -1.781 -3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.685 -1.571 -5.050 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.898 -0.030 -4.771 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.012 0.854 -4.953 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.219 0.309 -3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.032 -0.803 -4.244 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.812 -2.028 -4.531 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.730 -0.044 -6.693 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.362 -0.659 -6.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.101 -2.190 -7.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.396 -2.946 -6.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.864 -2.295 -6.721 1.00 0.00 H new ATOM 244 N SER A 19 10.208 -1.511 -1.582 1.00 0.00 N ATOM 245 CA SER A 19 11.288 -2.325 -0.941 1.00 0.00 C ATOM 246 C SER A 19 10.689 -3.296 0.088 1.00 0.00 C ATOM 247 O SER A 19 11.162 -4.405 0.250 1.00 0.00 O ATOM 248 CB SER A 19 12.208 -1.308 -0.259 1.00 0.00 C ATOM 249 OG SER A 19 11.470 -0.569 0.708 1.00 0.00 O ATOM 0 H SER A 19 10.241 -0.513 -1.375 1.00 0.00 H new ATOM 0 HA SER A 19 11.828 -2.933 -1.667 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.042 -1.821 0.220 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.633 -0.632 -1.001 1.00 0.00 H new ATOM 0 HG SER A 19 11.050 0.205 0.278 1.00 0.00 H new ATOM 255 N SER A 20 9.647 -2.889 0.775 1.00 0.00 N ATOM 256 CA SER A 20 9.011 -3.789 1.786 1.00 0.00 C ATOM 257 C SER A 20 7.855 -4.588 1.155 1.00 0.00 C ATOM 258 O SER A 20 7.086 -5.219 1.853 1.00 0.00 O ATOM 259 CB SER A 20 8.486 -2.850 2.875 1.00 0.00 C ATOM 260 OG SER A 20 8.185 -3.602 4.044 1.00 0.00 O ATOM 0 H SER A 20 9.211 -1.972 0.678 1.00 0.00 H new ATOM 0 HA SER A 20 9.715 -4.522 2.180 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.230 -2.087 3.102 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.594 -2.331 2.524 1.00 0.00 H new ATOM 0 HG SER A 20 7.667 -4.397 3.797 1.00 0.00 H new ATOM 266 N ASN A 21 7.731 -4.568 -0.159 1.00 0.00 N ATOM 267 CA ASN A 21 6.631 -5.324 -0.844 1.00 0.00 C ATOM 268 C ASN A 21 5.267 -4.957 -0.243 1.00 0.00 C ATOM 269 O ASN A 21 4.631 -5.758 0.419 1.00 0.00 O ATOM 270 CB ASN A 21 6.952 -6.809 -0.619 1.00 0.00 C ATOM 271 CG ASN A 21 8.313 -7.141 -1.240 1.00 0.00 C ATOM 272 OD1 ASN A 21 9.303 -7.233 -0.542 1.00 0.00 O ATOM 273 ND2 ASN A 21 8.406 -7.321 -2.530 1.00 0.00 N ATOM 0 H ASN A 21 8.351 -4.056 -0.786 1.00 0.00 H new ATOM 0 HA ASN A 21 6.574 -5.085 -1.906 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.964 -7.031 0.448 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.176 -7.431 -1.065 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.309 -7.539 -2.951 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.575 -7.244 -3.117 1.00 0.00 H new ATOM 280 N LEU A 22 4.819 -3.744 -0.470 1.00 0.00 N ATOM 281 CA LEU A 22 3.500 -3.309 0.085 1.00 0.00 C ATOM 282 C LEU A 22 2.659 -2.628 -0.999 1.00 0.00 C ATOM 283 O LEU A 22 3.163 -1.857 -1.795 1.00 0.00 O ATOM 284 CB LEU A 22 3.840 -2.308 1.194 1.00 0.00 C ATOM 285 CG LEU A 22 4.591 -3.012 2.326 1.00 0.00 C ATOM 286 CD1 LEU A 22 5.055 -1.976 3.353 1.00 0.00 C ATOM 287 CD2 LEU A 22 3.664 -4.025 3.005 1.00 0.00 C ATOM 0 H LEU A 22 5.311 -3.037 -1.016 1.00 0.00 H new ATOM 0 HA LEU A 22 2.920 -4.154 0.456 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.450 -1.500 0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.926 -1.856 1.579 1.00 0.00 H new ATOM 0 HG LEU A 22 5.457 -3.532 1.917 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.590 -2.477 4.159 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.717 -1.257 2.871 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.189 -1.455 3.761 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.200 -4.526 3.811 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.796 -3.507 3.413 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.335 -4.764 2.274 1.00 0.00 H new ATOM 299 N VAL A 23 1.378 -2.902 -1.028 1.00 0.00 N ATOM 300 CA VAL A 23 0.492 -2.265 -2.054 1.00 0.00 C ATOM 301 C VAL A 23 -0.791 -1.739 -1.398 1.00 0.00 C ATOM 302 O VAL A 23 -1.336 -2.353 -0.498 1.00 0.00 O ATOM 303 CB VAL A 23 0.168 -3.366 -3.076 1.00 0.00 C ATOM 304 CG1 VAL A 23 1.440 -3.760 -3.831 1.00 0.00 C ATOM 305 CG2 VAL A 23 -0.406 -4.598 -2.366 1.00 0.00 C ATOM 0 H VAL A 23 0.907 -3.539 -0.386 1.00 0.00 H new ATOM 0 HA VAL A 23 0.978 -1.414 -2.531 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.572 -2.984 -3.780 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.206 -4.541 -4.555 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.838 -2.889 -4.352 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.183 -4.131 -3.124 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.631 -5.370 -3.102 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.324 -4.979 -1.652 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.319 -4.322 -1.839 1.00 0.00 H new ATOM 315 N CYS A 24 -1.276 -0.607 -1.846 1.00 0.00 N ATOM 316 CA CYS A 24 -2.525 -0.035 -1.255 1.00 0.00 C ATOM 317 C CYS A 24 -3.752 -0.717 -1.871 1.00 0.00 C ATOM 318 O CYS A 24 -4.044 -0.552 -3.042 1.00 0.00 O ATOM 319 CB CYS A 24 -2.493 1.457 -1.602 1.00 0.00 C ATOM 320 SG CYS A 24 -0.958 2.188 -0.976 1.00 0.00 S ATOM 0 H CYS A 24 -0.860 -0.054 -2.596 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.584 -0.189 -0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.559 1.592 -2.682 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.354 1.962 -1.164 1.00 0.00 H new ATOM 325 N SER A 25 -4.464 -1.490 -1.089 1.00 0.00 N ATOM 326 CA SER A 25 -5.671 -2.201 -1.616 1.00 0.00 C ATOM 327 C SER A 25 -6.876 -1.255 -1.678 1.00 0.00 C ATOM 328 O SER A 25 -6.872 -0.188 -1.093 1.00 0.00 O ATOM 329 CB SER A 25 -5.929 -3.331 -0.616 1.00 0.00 C ATOM 330 OG SER A 25 -6.867 -4.245 -1.169 1.00 0.00 O ATOM 0 H SER A 25 -4.261 -1.660 -0.104 1.00 0.00 H new ATOM 0 HA SER A 25 -5.516 -2.572 -2.629 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.997 -3.846 -0.383 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.310 -2.923 0.320 1.00 0.00 H new ATOM 0 HG SER A 25 -7.032 -4.970 -0.531 1.00 0.00 H new ATOM 336 N ARG A 26 -7.911 -1.650 -2.380 1.00 0.00 N ATOM 337 CA ARG A 26 -9.131 -0.792 -2.483 1.00 0.00 C ATOM 338 C ARG A 26 -10.141 -1.193 -1.401 1.00 0.00 C ATOM 339 O ARG A 26 -10.664 -0.354 -0.692 1.00 0.00 O ATOM 340 CB ARG A 26 -9.699 -1.066 -3.879 1.00 0.00 C ATOM 341 CG ARG A 26 -10.889 -0.137 -4.144 1.00 0.00 C ATOM 342 CD ARG A 26 -10.514 0.888 -5.218 1.00 0.00 C ATOM 343 NE ARG A 26 -10.855 0.241 -6.518 1.00 0.00 N ATOM 344 CZ ARG A 26 -10.723 0.907 -7.634 1.00 0.00 C ATOM 345 NH1 ARG A 26 -9.560 0.955 -8.232 1.00 0.00 N ATOM 346 NH2 ARG A 26 -11.752 1.526 -8.151 1.00 0.00 N ATOM 0 H ARG A 26 -7.962 -2.533 -2.888 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.909 0.265 -2.340 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.928 -0.909 -4.633 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.013 -2.107 -3.956 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -11.752 -0.719 -4.468 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -11.176 0.374 -3.225 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -11.067 1.818 -5.084 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.454 1.138 -5.170 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.191 -0.722 -6.536 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.758 0.473 -7.827 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.456 1.475 -9.103 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.658 1.489 -7.683 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.649 2.046 -9.022 1.00 0.00 H new ATOM 360 N LYS A 27 -10.412 -2.472 -1.271 1.00 0.00 N ATOM 361 CA LYS A 27 -11.383 -2.945 -0.235 1.00 0.00 C ATOM 362 C LYS A 27 -10.910 -2.534 1.165 1.00 0.00 C ATOM 363 O LYS A 27 -11.684 -2.059 1.974 1.00 0.00 O ATOM 364 CB LYS A 27 -11.401 -4.471 -0.373 1.00 0.00 C ATOM 365 CG LYS A 27 -12.824 -4.989 -0.151 1.00 0.00 C ATOM 366 CD LYS A 27 -13.023 -6.287 -0.937 1.00 0.00 C ATOM 367 CE LYS A 27 -14.415 -6.854 -0.644 1.00 0.00 C ATOM 368 NZ LYS A 27 -15.306 -6.265 -1.685 1.00 0.00 N ATOM 0 H LYS A 27 -10.000 -3.210 -1.841 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.374 -2.513 -0.372 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -11.048 -4.761 -1.362 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -10.722 -4.920 0.352 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -12.997 -5.164 0.911 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -13.549 -4.241 -0.473 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.913 -6.098 -2.005 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.258 -7.013 -0.661 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -14.415 -7.943 -0.696 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -14.748 -6.583 0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -16.277 -6.610 -1.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -15.292 -5.228 -1.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.971 -6.546 -2.628 1.00 0.00 H new ATOM 382 N HIS A 28 -9.642 -2.707 1.450 1.00 0.00 N ATOM 383 CA HIS A 28 -9.109 -2.319 2.793 1.00 0.00 C ATOM 384 C HIS A 28 -8.622 -0.861 2.777 1.00 0.00 C ATOM 385 O HIS A 28 -8.541 -0.221 3.809 1.00 0.00 O ATOM 386 CB HIS A 28 -7.938 -3.271 3.054 1.00 0.00 C ATOM 387 CG HIS A 28 -8.453 -4.676 3.214 1.00 0.00 C ATOM 388 ND1 HIS A 28 -9.099 -5.101 4.365 1.00 0.00 N ATOM 389 CD2 HIS A 28 -8.427 -5.763 2.376 1.00 0.00 C ATOM 390 CE1 HIS A 28 -9.431 -6.393 4.190 1.00 0.00 C ATOM 391 NE2 HIS A 28 -9.044 -6.846 2.994 1.00 0.00 N ATOM 0 H HIS A 28 -8.953 -3.101 0.810 1.00 0.00 H new ATOM 0 HA HIS A 28 -9.871 -2.390 3.569 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -7.228 -3.225 2.228 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.401 -2.965 3.952 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.993 -5.776 1.387 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -9.947 -6.991 4.926 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.173 -7.784 2.615 1.00 0.00 H new ATOM 399 N ARG A 29 -8.297 -0.336 1.611 1.00 0.00 N ATOM 400 CA ARG A 29 -7.814 1.080 1.509 1.00 0.00 C ATOM 401 C ARG A 29 -6.564 1.292 2.376 1.00 0.00 C ATOM 402 O ARG A 29 -6.401 2.321 3.007 1.00 0.00 O ATOM 403 CB ARG A 29 -8.982 1.942 2.003 1.00 0.00 C ATOM 404 CG ARG A 29 -9.075 3.214 1.155 1.00 0.00 C ATOM 405 CD ARG A 29 -9.450 4.402 2.047 1.00 0.00 C ATOM 406 NE ARG A 29 -10.534 5.110 1.309 1.00 0.00 N ATOM 407 CZ ARG A 29 -10.246 6.127 0.542 1.00 0.00 C ATOM 408 NH1 ARG A 29 -10.015 7.301 1.072 1.00 0.00 N ATOM 409 NH2 ARG A 29 -10.186 5.970 -0.754 1.00 0.00 N ATOM 0 H ARG A 29 -8.347 -0.834 0.722 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.526 1.340 0.491 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.914 1.381 1.939 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.838 2.202 3.052 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.122 3.404 0.661 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -9.821 3.086 0.370 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.792 4.068 3.026 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.594 5.056 2.214 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.501 4.800 1.403 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.060 7.422 2.084 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.790 8.096 0.473 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.364 5.054 -1.166 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.961 6.764 -1.354 1.00 0.00 H new ATOM 423 N TRP A 30 -5.677 0.326 2.404 1.00 0.00 N ATOM 424 CA TRP A 30 -4.433 0.467 3.221 1.00 0.00 C ATOM 425 C TRP A 30 -3.284 -0.333 2.589 1.00 0.00 C ATOM 426 O TRP A 30 -3.468 -1.037 1.613 1.00 0.00 O ATOM 427 CB TRP A 30 -4.804 -0.061 4.623 1.00 0.00 C ATOM 428 CG TRP A 30 -4.733 -1.564 4.694 1.00 0.00 C ATOM 429 CD1 TRP A 30 -4.934 -2.417 3.660 1.00 0.00 C ATOM 430 CD2 TRP A 30 -4.457 -2.397 5.857 1.00 0.00 C ATOM 431 NE1 TRP A 30 -4.785 -3.715 4.114 1.00 0.00 N ATOM 432 CE2 TRP A 30 -4.494 -3.755 5.461 1.00 0.00 C ATOM 433 CE3 TRP A 30 -4.178 -2.107 7.204 1.00 0.00 C ATOM 434 CZ2 TRP A 30 -4.262 -4.788 6.369 1.00 0.00 C ATOM 435 CZ3 TRP A 30 -3.944 -3.145 8.122 1.00 0.00 C ATOM 436 CH2 TRP A 30 -3.986 -4.482 7.705 1.00 0.00 C ATOM 0 H TRP A 30 -5.762 -0.554 1.895 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.083 1.498 3.274 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.130 0.370 5.363 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.811 0.267 4.880 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.172 -2.130 2.646 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.879 -4.542 3.524 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.143 -1.080 7.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.295 -5.817 6.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.731 -2.911 9.155 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.805 -5.276 8.415 1.00 0.00 H new ATOM 447 N CYS A 31 -2.102 -0.231 3.139 1.00 0.00 N ATOM 448 CA CYS A 31 -0.945 -0.989 2.572 1.00 0.00 C ATOM 449 C CYS A 31 -0.961 -2.432 3.087 1.00 0.00 C ATOM 450 O CYS A 31 -1.161 -2.677 4.262 1.00 0.00 O ATOM 451 CB CYS A 31 0.304 -0.253 3.063 1.00 0.00 C ATOM 452 SG CYS A 31 0.748 1.039 1.877 1.00 0.00 S ATOM 0 H CYS A 31 -1.887 0.343 3.954 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.978 -1.037 1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.118 0.186 4.043 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.130 -0.954 3.179 1.00 0.00 H new ATOM 457 N LYS A 32 -0.755 -3.386 2.215 1.00 0.00 N ATOM 458 CA LYS A 32 -0.758 -4.819 2.648 1.00 0.00 C ATOM 459 C LYS A 32 0.417 -5.568 2.006 1.00 0.00 C ATOM 460 O LYS A 32 1.003 -5.110 1.042 1.00 0.00 O ATOM 461 CB LYS A 32 -2.102 -5.385 2.168 1.00 0.00 C ATOM 462 CG LYS A 32 -2.144 -5.422 0.635 1.00 0.00 C ATOM 463 CD LYS A 32 -2.048 -6.872 0.153 1.00 0.00 C ATOM 464 CE LYS A 32 -3.454 -7.471 0.036 1.00 0.00 C ATOM 465 NZ LYS A 32 -3.692 -7.623 -1.428 1.00 0.00 N ATOM 0 H LYS A 32 -0.585 -3.236 1.221 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.644 -4.925 3.727 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.246 -6.389 2.567 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.919 -4.771 2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.068 -4.969 0.276 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.321 -4.837 0.224 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.544 -6.912 -0.812 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.449 -7.458 0.850 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.517 -8.432 0.547 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.199 -6.819 0.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.637 -8.028 -1.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.633 -6.692 -1.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.972 -8.255 -1.833 1.00 0.00 H new ATOM 479 N TYR A 33 0.765 -6.714 2.534 1.00 0.00 N ATOM 480 CA TYR A 33 1.903 -7.491 1.956 1.00 0.00 C ATOM 481 C TYR A 33 1.400 -8.436 0.861 1.00 0.00 C ATOM 482 O TYR A 33 0.336 -9.018 0.969 1.00 0.00 O ATOM 483 CB TYR A 33 2.489 -8.284 3.126 1.00 0.00 C ATOM 484 CG TYR A 33 3.996 -8.180 3.095 1.00 0.00 C ATOM 485 CD1 TYR A 33 4.733 -8.963 2.197 1.00 0.00 C ATOM 486 CD2 TYR A 33 4.656 -7.299 3.961 1.00 0.00 C ATOM 487 CE1 TYR A 33 6.129 -8.864 2.165 1.00 0.00 C ATOM 488 CE2 TYR A 33 6.051 -7.201 3.928 1.00 0.00 C ATOM 489 CZ TYR A 33 6.788 -7.983 3.030 1.00 0.00 C ATOM 490 OH TYR A 33 8.164 -7.885 2.998 1.00 0.00 O ATOM 0 H TYR A 33 0.311 -7.145 3.339 1.00 0.00 H new ATOM 0 HA TYR A 33 2.648 -6.842 1.496 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.106 -7.898 4.070 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.184 -9.328 3.062 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.224 -9.643 1.530 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.088 -6.696 4.654 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.697 -9.467 1.473 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.560 -6.522 4.596 1.00 0.00 H new ATOM 0 HH TYR A 33 8.422 -7.035 2.584 1.00 0.00 H new