USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 14 ASN : amide:sc= 1.16 X(o=2,f=1.9) USER MOD Set 1.2: A 15 ASN : amide:sc= 0.814 X(o=2,f=1.9) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 6 GLN : amide:sc= 2.46 K(o=2.5,f=-10!) USER MOD Single : A 10 LYS NZ :NH3+ -173:sc= 2.41 (180deg=2.29) USER MOD Single : A 19 SER OG : rot 180:sc= 1.62 USER MOD Single : A 20 GLN : amide:sc= 0.82 K(o=0.82,f=-3.1!) USER MOD Single : A 26 SER OG : rot 65:sc= 0.739 USER MOD Single : A 27 THR OG1 : rot 98:sc= 1.25 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 63:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 3.558 3.087 2.481 1.00 0.00 N ATOM 19 CA GLN A 2 4.685 2.228 2.098 1.00 0.00 C ATOM 20 C GLN A 2 4.523 1.608 0.704 1.00 0.00 C ATOM 21 O GLN A 2 5.505 1.402 -0.004 1.00 0.00 O ATOM 22 CB GLN A 2 4.824 1.136 3.167 1.00 0.00 C ATOM 23 CG GLN A 2 6.090 0.292 2.978 1.00 0.00 C ATOM 24 CD GLN A 2 6.209 -0.786 4.048 1.00 0.00 C ATOM 25 OE1 GLN A 2 5.750 -0.634 5.173 1.00 0.00 O ATOM 26 NE2 GLN A 2 6.793 -1.921 3.725 1.00 0.00 N ATOM 0 HA GLN A 2 5.586 2.839 2.042 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.842 1.598 4.154 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.949 0.486 3.135 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.074 -0.173 1.992 1.00 0.00 H new ATOM 0 HG3 GLN A 2 6.967 0.938 3.012 1.00 0.00 H new ATOM 0 HE21 GLN A 2 7.176 -2.049 2.788 1.00 0.00 H new ATOM 0 HE22 GLN A 2 6.863 -2.672 4.411 1.00 0.00 H new ATOM 35 N CYS A 3 3.288 1.332 0.296 1.00 0.00 N ATOM 36 CA CYS A 3 2.934 0.755 -0.993 1.00 0.00 C ATOM 37 C CYS A 3 1.641 1.409 -1.493 1.00 0.00 C ATOM 38 O CYS A 3 1.096 2.283 -0.821 1.00 0.00 O ATOM 39 CB CYS A 3 2.787 -0.762 -0.820 1.00 0.00 C ATOM 40 SG CYS A 3 1.256 -1.259 0.015 1.00 0.00 S ATOM 0 H CYS A 3 2.473 1.513 0.881 1.00 0.00 H new ATOM 0 HA CYS A 3 3.707 0.939 -1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.825 -1.235 -1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.638 -1.138 -0.252 1.00 0.00 H new ATOM 45 N GLY A 4 1.123 0.986 -2.645 1.00 0.00 N ATOM 46 CA GLY A 4 -0.259 1.276 -3.017 1.00 0.00 C ATOM 47 C GLY A 4 -0.597 2.767 -3.067 1.00 0.00 C ATOM 48 O GLY A 4 0.268 3.616 -3.300 1.00 0.00 O ATOM 0 H GLY A 4 1.640 0.442 -3.336 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.460 0.837 -3.994 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.925 0.788 -2.305 1.00 0.00 H new ATOM 52 N ARG A 5 -1.890 3.072 -2.905 1.00 0.00 N ATOM 53 CA ARG A 5 -2.480 4.402 -3.083 1.00 0.00 C ATOM 54 C ARG A 5 -1.601 5.514 -2.513 1.00 0.00 C ATOM 55 O ARG A 5 -1.012 6.282 -3.271 1.00 0.00 O ATOM 56 CB ARG A 5 -3.896 4.399 -2.488 1.00 0.00 C ATOM 57 CG ARG A 5 -4.686 5.648 -2.883 1.00 0.00 C ATOM 58 CD ARG A 5 -6.117 5.563 -2.346 1.00 0.00 C ATOM 59 NE ARG A 5 -6.174 5.780 -0.892 1.00 0.00 N ATOM 60 CZ ARG A 5 -7.080 5.288 -0.064 1.00 0.00 C ATOM 61 NH1 ARG A 5 -7.800 4.242 -0.356 1.00 0.00 N ATOM 62 NH2 ARG A 5 -7.247 5.810 1.119 1.00 0.00 N ATOM 0 H ARG A 5 -2.580 2.371 -2.636 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.548 4.621 -4.149 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.429 3.511 -2.826 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.833 4.339 -1.402 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.195 6.537 -2.489 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.703 5.748 -3.968 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.737 6.306 -2.848 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.536 4.585 -2.583 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.445 6.366 -0.484 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.675 3.771 -1.252 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.489 3.894 0.311 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.677 6.604 1.411 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.948 5.425 1.752 1.00 0.00 H new ATOM 76 N GLN A 6 -1.448 5.582 -1.191 1.00 0.00 N ATOM 77 CA GLN A 6 -0.686 6.656 -0.556 1.00 0.00 C ATOM 78 C GLN A 6 0.835 6.418 -0.542 1.00 0.00 C ATOM 79 O GLN A 6 1.557 7.102 0.184 1.00 0.00 O ATOM 80 CB GLN A 6 -1.296 6.971 0.817 1.00 0.00 C ATOM 81 CG GLN A 6 -2.617 7.741 0.630 1.00 0.00 C ATOM 82 CD GLN A 6 -3.749 7.249 1.522 1.00 0.00 C ATOM 83 OE1 GLN A 6 -4.882 7.078 1.084 1.00 0.00 O ATOM 84 NE2 GLN A 6 -3.509 7.007 2.787 1.00 0.00 N ATOM 0 H GLN A 6 -1.842 4.905 -0.538 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.777 7.552 -1.170 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.476 6.047 1.367 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.598 7.563 1.409 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.442 8.798 0.831 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.928 7.662 -0.412 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.571 7.145 3.164 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.260 6.680 3.395 1.00 0.00 H new ATOM 93 N ALA A 7 1.357 5.503 -1.369 1.00 0.00 N ATOM 94 CA ALA A 7 2.749 5.580 -1.818 1.00 0.00 C ATOM 95 C ALA A 7 2.850 5.875 -3.324 1.00 0.00 C ATOM 96 O ALA A 7 3.947 5.865 -3.888 1.00 0.00 O ATOM 97 CB ALA A 7 3.475 4.283 -1.464 1.00 0.00 C ATOM 0 H ALA A 7 0.838 4.706 -1.738 1.00 0.00 H new ATOM 0 HA ALA A 7 3.229 6.411 -1.301 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.511 4.343 -1.799 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.451 4.136 -0.384 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.982 3.444 -1.956 1.00 0.00 H new ATOM 103 N GLY A 8 1.728 6.105 -4.017 1.00 0.00 N ATOM 104 CA GLY A 8 1.744 6.275 -5.465 1.00 0.00 C ATOM 105 C GLY A 8 2.057 4.968 -6.192 1.00 0.00 C ATOM 106 O GLY A 8 2.929 4.934 -7.059 1.00 0.00 O ATOM 0 H GLY A 8 0.802 6.177 -3.595 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.776 6.651 -5.796 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.487 7.026 -5.734 1.00 0.00 H new ATOM 110 N GLY A 9 1.384 3.884 -5.806 1.00 0.00 N ATOM 111 CA GLY A 9 1.316 2.652 -6.592 1.00 0.00 C ATOM 112 C GLY A 9 2.474 1.672 -6.392 1.00 0.00 C ATOM 113 O GLY A 9 2.650 0.778 -7.213 1.00 0.00 O ATOM 0 H GLY A 9 0.865 3.836 -4.929 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.385 2.140 -6.350 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.268 2.919 -7.648 1.00 0.00 H new ATOM 117 N LYS A 10 3.291 1.824 -5.342 1.00 0.00 N ATOM 118 CA LYS A 10 4.433 0.921 -5.138 1.00 0.00 C ATOM 119 C LYS A 10 3.976 -0.447 -4.613 1.00 0.00 C ATOM 120 O LYS A 10 2.855 -0.589 -4.128 1.00 0.00 O ATOM 121 CB LYS A 10 5.494 1.562 -4.227 1.00 0.00 C ATOM 122 CG LYS A 10 5.802 3.025 -4.573 1.00 0.00 C ATOM 123 CD LYS A 10 6.219 3.223 -6.034 1.00 0.00 C ATOM 124 CE LYS A 10 6.585 4.684 -6.314 1.00 0.00 C ATOM 125 NZ LYS A 10 5.415 5.585 -6.177 1.00 0.00 N ATOM 0 H LYS A 10 3.187 2.549 -4.632 1.00 0.00 H new ATOM 0 HA LYS A 10 4.902 0.751 -6.107 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.154 1.506 -3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.414 0.981 -4.291 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.922 3.634 -4.367 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.598 3.386 -3.922 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.071 2.582 -6.262 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.405 2.917 -6.692 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.369 5.000 -5.625 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.992 4.769 -7.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.676 6.542 -6.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.633 5.231 -6.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.114 5.615 -5.182 1.00 0.00 H new ATOM 139 N LEU A 11 4.851 -1.449 -4.700 1.00 0.00 N ATOM 140 CA LEU A 11 4.552 -2.836 -4.338 1.00 0.00 C ATOM 141 C LEU A 11 5.103 -3.188 -2.948 1.00 0.00 C ATOM 142 O LEU A 11 5.647 -2.336 -2.251 1.00 0.00 O ATOM 143 CB LEU A 11 5.104 -3.768 -5.432 1.00 0.00 C ATOM 144 CG LEU A 11 4.585 -3.441 -6.842 1.00 0.00 C ATOM 145 CD1 LEU A 11 5.153 -4.454 -7.833 1.00 0.00 C ATOM 146 CD2 LEU A 11 3.060 -3.502 -6.917 1.00 0.00 C ATOM 0 H LEU A 11 5.807 -1.317 -5.031 1.00 0.00 H new ATOM 0 HA LEU A 11 3.472 -2.968 -4.276 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.192 -3.709 -5.432 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.841 -4.797 -5.187 1.00 0.00 H new ATOM 0 HG LEU A 11 4.904 -2.427 -7.084 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.788 -4.227 -8.835 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.242 -4.402 -7.823 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.835 -5.457 -7.550 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.736 -3.264 -7.930 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.723 -4.504 -6.654 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.632 -2.781 -6.221 1.00 0.00 H new ATOM 158 N CYS A 12 4.943 -4.450 -2.541 1.00 0.00 N ATOM 159 CA CYS A 12 5.369 -4.959 -1.245 1.00 0.00 C ATOM 160 C CYS A 12 6.378 -6.107 -1.387 1.00 0.00 C ATOM 161 O CYS A 12 6.514 -6.678 -2.468 1.00 0.00 O ATOM 162 CB CYS A 12 4.109 -5.413 -0.516 1.00 0.00 C ATOM 163 SG CYS A 12 3.184 -4.015 0.145 1.00 0.00 S ATOM 0 H CYS A 12 4.501 -5.161 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 12 5.885 -4.181 -0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.476 -5.978 -1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.381 -6.087 0.297 1.00 0.00 H new ATOM 168 N PRO A 13 7.105 -6.445 -0.311 1.00 0.00 N ATOM 169 CA PRO A 13 8.245 -7.344 -0.399 1.00 0.00 C ATOM 170 C PRO A 13 7.877 -8.825 -0.253 1.00 0.00 C ATOM 171 O PRO A 13 6.816 -9.186 0.265 1.00 0.00 O ATOM 172 CB PRO A 13 9.173 -6.900 0.735 1.00 0.00 C ATOM 173 CG PRO A 13 8.188 -6.435 1.807 1.00 0.00 C ATOM 174 CD PRO A 13 7.087 -5.772 0.980 1.00 0.00 C ATOM 0 HA PRO A 13 8.705 -7.280 -1.385 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.801 -7.718 1.089 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.841 -6.097 0.422 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.806 -7.269 2.396 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.648 -5.736 2.505 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.116 -5.879 1.464 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.271 -4.704 0.867 1.00 0.00 H new ATOM 182 N ASN A 14 8.837 -9.663 -0.665 1.00 0.00 N ATOM 183 CA ASN A 14 8.926 -11.120 -0.537 1.00 0.00 C ATOM 184 C ASN A 14 7.704 -11.895 -1.045 1.00 0.00 C ATOM 185 O ASN A 14 7.801 -12.658 -2.000 1.00 0.00 O ATOM 186 CB ASN A 14 9.288 -11.481 0.912 1.00 0.00 C ATOM 187 CG ASN A 14 9.918 -12.861 0.983 1.00 0.00 C ATOM 188 OD1 ASN A 14 11.071 -13.040 0.629 1.00 0.00 O ATOM 189 ND2 ASN A 14 9.202 -13.870 1.432 1.00 0.00 N ATOM 0 H ASN A 14 9.657 -9.295 -1.147 1.00 0.00 H new ATOM 0 HA ASN A 14 9.721 -11.445 -1.208 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.979 -10.740 1.314 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.393 -11.453 1.533 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.612 -14.803 1.484 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.238 -13.719 1.728 1.00 0.00 H new ATOM 196 N ASN A 15 6.566 -11.721 -0.381 1.00 0.00 N ATOM 197 CA ASN A 15 5.326 -12.434 -0.659 1.00 0.00 C ATOM 198 C ASN A 15 4.082 -11.716 -0.108 1.00 0.00 C ATOM 199 O ASN A 15 3.054 -12.371 0.079 1.00 0.00 O ATOM 200 CB ASN A 15 5.450 -13.859 -0.090 1.00 0.00 C ATOM 201 CG ASN A 15 5.480 -13.870 1.429 1.00 0.00 C ATOM 202 OD1 ASN A 15 6.526 -13.985 2.049 1.00 0.00 O ATOM 203 ND2 ASN A 15 4.333 -13.718 2.059 1.00 0.00 N ATOM 0 H ASN A 15 6.480 -11.059 0.390 1.00 0.00 H new ATOM 0 HA ASN A 15 5.182 -12.470 -1.739 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.612 -14.462 -0.439 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.359 -14.324 -0.473 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.310 -13.695 3.078 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.468 -13.623 1.527 1.00 0.00 H new ATOM 210 N LEU A 16 4.163 -10.433 0.269 1.00 0.00 N ATOM 211 CA LEU A 16 3.026 -9.766 0.890 1.00 0.00 C ATOM 212 C LEU A 16 2.138 -9.057 -0.138 1.00 0.00 C ATOM 213 O LEU A 16 2.566 -8.697 -1.231 1.00 0.00 O ATOM 214 CB LEU A 16 3.533 -8.756 1.920 1.00 0.00 C ATOM 215 CG LEU A 16 4.396 -9.350 3.041 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.818 -8.225 3.981 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.626 -10.383 3.862 1.00 0.00 C ATOM 0 H LEU A 16 4.992 -9.850 0.155 1.00 0.00 H new ATOM 0 HA LEU A 16 2.416 -10.528 1.375 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.112 -7.992 1.402 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.675 -8.256 2.369 1.00 0.00 H new ATOM 0 HG LEU A 16 5.255 -9.838 2.581 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.433 -8.633 4.784 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.392 -7.483 3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.932 -7.754 4.406 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.272 -10.780 4.645 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.754 -9.911 4.315 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.302 -11.196 3.212 1.00 0.00 H new ATOM 229 N CYS A 17 0.906 -8.795 0.282 1.00 0.00 N ATOM 230 CA CYS A 17 -0.052 -7.935 -0.380 1.00 0.00 C ATOM 231 C CYS A 17 0.092 -6.494 0.136 1.00 0.00 C ATOM 232 O CYS A 17 0.980 -6.191 0.936 1.00 0.00 O ATOM 233 CB CYS A 17 -1.456 -8.488 -0.129 1.00 0.00 C ATOM 234 SG CYS A 17 -1.759 -10.267 -0.287 1.00 0.00 S ATOM 0 H CYS A 17 0.534 -9.202 1.140 1.00 0.00 H new ATOM 0 HA CYS A 17 0.130 -7.914 -1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.746 -8.196 0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.134 -7.980 -0.815 1.00 0.00 H new ATOM 239 N CYS A 18 -0.789 -5.607 -0.326 1.00 0.00 N ATOM 240 CA CYS A 18 -0.692 -4.155 -0.200 1.00 0.00 C ATOM 241 C CYS A 18 -2.079 -3.516 -0.018 1.00 0.00 C ATOM 242 O CYS A 18 -2.928 -3.646 -0.897 1.00 0.00 O ATOM 243 CB CYS A 18 -0.040 -3.592 -1.465 1.00 0.00 C ATOM 244 SG CYS A 18 0.003 -1.782 -1.501 1.00 0.00 S ATOM 0 H CYS A 18 -1.631 -5.897 -0.823 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.092 -3.922 0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.978 -3.975 -1.542 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.584 -3.953 -2.338 1.00 0.00 H new ATOM 249 N SER A 19 -2.325 -2.817 1.094 1.00 0.00 N ATOM 250 CA SER A 19 -3.642 -2.243 1.375 1.00 0.00 C ATOM 251 C SER A 19 -4.049 -1.140 0.408 1.00 0.00 C ATOM 252 O SER A 19 -3.231 -0.483 -0.235 1.00 0.00 O ATOM 253 CB SER A 19 -3.734 -1.730 2.816 1.00 0.00 C ATOM 254 OG SER A 19 -2.836 -0.692 3.129 1.00 0.00 O ATOM 0 H SER A 19 -1.627 -2.635 1.815 1.00 0.00 H new ATOM 0 HA SER A 19 -4.346 -3.064 1.236 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.750 -1.380 2.999 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.556 -2.563 3.496 1.00 0.00 H new ATOM 0 HG SER A 19 -2.960 -0.422 4.063 1.00 0.00 H new ATOM 260 N GLN A 20 -5.354 -0.878 0.382 1.00 0.00 N ATOM 261 CA GLN A 20 -5.946 0.172 -0.433 1.00 0.00 C ATOM 262 C GLN A 20 -5.594 1.557 0.123 1.00 0.00 C ATOM 263 O GLN A 20 -5.769 2.551 -0.582 1.00 0.00 O ATOM 264 CB GLN A 20 -7.467 -0.035 -0.514 1.00 0.00 C ATOM 265 CG GLN A 20 -7.902 -1.109 -1.528 1.00 0.00 C ATOM 266 CD GLN A 20 -7.352 -2.521 -1.311 1.00 0.00 C ATOM 267 OE1 GLN A 20 -6.953 -3.191 -2.250 1.00 0.00 O ATOM 268 NE2 GLN A 20 -7.337 -3.036 -0.100 1.00 0.00 N ATOM 0 H GLN A 20 -6.036 -1.398 0.935 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.537 0.118 -1.442 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.838 -0.311 0.473 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -7.938 0.912 -0.779 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.991 -1.163 -1.521 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.606 -0.777 -2.523 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.668 -2.486 0.692 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.994 -3.986 0.046 1.00 0.00 H new ATOM 277 N TRP A 21 -5.064 1.626 1.353 1.00 0.00 N ATOM 278 CA TRP A 21 -4.384 2.797 1.895 1.00 0.00 C ATOM 279 C TRP A 21 -2.936 2.841 1.402 1.00 0.00 C ATOM 280 O TRP A 21 -2.541 3.797 0.731 1.00 0.00 O ATOM 281 CB TRP A 21 -4.451 2.775 3.435 1.00 0.00 C ATOM 282 CG TRP A 21 -4.852 4.072 4.062 1.00 0.00 C ATOM 283 CD1 TRP A 21 -6.038 4.676 3.860 1.00 0.00 C ATOM 284 CD2 TRP A 21 -4.146 4.900 5.032 1.00 0.00 C ATOM 285 NE1 TRP A 21 -6.110 5.832 4.614 1.00 0.00 N ATOM 286 CE2 TRP A 21 -4.976 6.007 5.375 1.00 0.00 C ATOM 287 CE3 TRP A 21 -2.873 4.849 5.628 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -4.567 7.010 6.264 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -2.444 5.849 6.519 1.00 0.00 C ATOM 290 CH2 TRP A 21 -3.278 6.938 6.818 1.00 0.00 C ATOM 0 H TRP A 21 -5.101 0.846 2.010 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.884 3.700 1.545 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.158 2.004 3.743 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.474 2.486 3.823 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -6.817 4.312 3.206 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.903 6.474 4.608 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.212 4.026 5.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.230 7.823 6.519 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.468 5.779 6.976 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -2.928 7.721 7.474 1.00 0.00 H new ATOM 301 N GLY A 22 -2.151 1.795 1.701 1.00 0.00 N ATOM 302 CA GLY A 22 -0.767 1.730 1.237 1.00 0.00 C ATOM 303 C GLY A 22 0.212 1.028 2.174 1.00 0.00 C ATOM 304 O GLY A 22 1.362 1.452 2.290 1.00 0.00 O ATOM 0 H GLY A 22 -2.451 0.994 2.256 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.749 1.220 0.274 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.412 2.746 1.066 1.00 0.00 H new ATOM 308 N TRP A 23 -0.204 -0.039 2.854 1.00 0.00 N ATOM 309 CA TRP A 23 0.676 -0.775 3.759 1.00 0.00 C ATOM 310 C TRP A 23 0.827 -2.224 3.313 1.00 0.00 C ATOM 311 O TRP A 23 -0.027 -2.733 2.598 1.00 0.00 O ATOM 312 CB TRP A 23 0.074 -0.717 5.152 1.00 0.00 C ATOM 313 CG TRP A 23 -0.136 0.656 5.700 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.311 1.321 5.775 1.00 0.00 C ATOM 315 CD2 TRP A 23 0.854 1.527 6.313 1.00 0.00 C ATOM 316 NE1 TRP A 23 -1.150 2.381 6.639 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.178 2.629 6.907 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.251 1.474 6.467 1.00 0.00 C ATOM 319 CZ2 TRP A 23 0.851 3.632 7.615 1.00 0.00 C ATOM 320 CZ3 TRP A 23 2.946 2.482 7.162 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.249 3.560 7.737 1.00 0.00 C ATOM 0 H TRP A 23 -1.151 -0.414 2.794 1.00 0.00 H new ATOM 0 HA TRP A 23 1.668 -0.324 3.753 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.885 -1.235 5.137 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.723 -1.267 5.834 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.219 1.065 5.248 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.922 2.918 7.033 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.800 0.646 6.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.304 4.449 8.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.021 2.427 7.254 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.787 4.330 8.271 1.00 0.00 H new ATOM 332 N CYS A 24 1.878 -2.912 3.750 1.00 0.00 N ATOM 333 CA CYS A 24 2.172 -4.265 3.301 1.00 0.00 C ATOM 334 C CYS A 24 1.669 -5.314 4.290 1.00 0.00 C ATOM 335 O CYS A 24 1.844 -5.173 5.498 1.00 0.00 O ATOM 336 CB CYS A 24 3.681 -4.398 3.080 1.00 0.00 C ATOM 337 SG CYS A 24 4.300 -3.372 1.723 1.00 0.00 S ATOM 0 H CYS A 24 2.549 -2.545 4.425 1.00 0.00 H new ATOM 0 HA CYS A 24 1.647 -4.445 2.363 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.201 -4.126 3.998 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.921 -5.442 2.876 1.00 0.00 H new ATOM 342 N GLY A 25 1.080 -6.398 3.783 1.00 0.00 N ATOM 343 CA GLY A 25 0.573 -7.455 4.653 1.00 0.00 C ATOM 344 C GLY A 25 0.059 -8.664 3.883 1.00 0.00 C ATOM 345 O GLY A 25 -0.252 -8.562 2.704 1.00 0.00 O ATOM 0 H GLY A 25 0.944 -6.565 2.786 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.366 -7.773 5.330 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.232 -7.055 5.270 1.00 0.00 H new ATOM 349 N SER A 26 -0.065 -9.815 4.544 1.00 0.00 N ATOM 350 CA SER A 26 -0.622 -11.032 3.951 1.00 0.00 C ATOM 351 C SER A 26 -1.978 -11.332 4.580 1.00 0.00 C ATOM 352 O SER A 26 -2.163 -12.392 5.179 1.00 0.00 O ATOM 353 CB SER A 26 0.340 -12.201 4.167 1.00 0.00 C ATOM 354 OG SER A 26 0.437 -12.476 5.548 1.00 0.00 O ATOM 0 H SER A 26 0.221 -9.930 5.516 1.00 0.00 H new ATOM 0 HA SER A 26 -0.756 -10.887 2.879 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.015 -13.082 3.633 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.323 -11.958 3.763 1.00 0.00 H new ATOM 0 HG SER A 26 -0.432 -12.781 5.883 1.00 0.00 H new ATOM 360 N THR A 27 -2.899 -10.369 4.525 1.00 0.00 N ATOM 361 CA THR A 27 -4.225 -10.493 5.129 1.00 0.00 C ATOM 362 C THR A 27 -5.245 -9.764 4.261 1.00 0.00 C ATOM 363 O THR A 27 -4.886 -9.030 3.345 1.00 0.00 O ATOM 364 CB THR A 27 -4.259 -10.050 6.614 1.00 0.00 C ATOM 365 OG1 THR A 27 -4.977 -8.855 6.808 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.876 -9.826 7.237 1.00 0.00 C ATOM 0 H THR A 27 -2.744 -9.476 4.057 1.00 0.00 H new ATOM 0 HA THR A 27 -4.494 -11.549 5.159 1.00 0.00 H new ATOM 0 HB THR A 27 -4.749 -10.891 7.105 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.885 -9.065 7.110 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.991 -9.518 8.276 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.303 -10.752 7.194 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.350 -9.048 6.684 1.00 0.00 H new ATOM 374 N ASP A 28 -6.518 -9.998 4.556 1.00 0.00 N ATOM 375 CA ASP A 28 -7.711 -9.453 3.917 1.00 0.00 C ATOM 376 C ASP A 28 -7.538 -8.098 3.220 1.00 0.00 C ATOM 377 O ASP A 28 -7.404 -8.075 1.997 1.00 0.00 O ATOM 378 CB ASP A 28 -8.808 -9.423 4.992 1.00 0.00 C ATOM 379 CG ASP A 28 -8.232 -8.821 6.276 1.00 0.00 C ATOM 380 OD1 ASP A 28 -7.481 -9.557 6.966 1.00 0.00 O ATOM 381 OD2 ASP A 28 -8.365 -7.589 6.425 1.00 0.00 O ATOM 0 H ASP A 28 -6.764 -10.631 5.317 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.976 -10.101 3.081 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -9.657 -8.832 4.647 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.177 -10.431 5.181 1.00 0.00 H new ATOM 386 N GLU A 29 -7.573 -6.967 3.933 1.00 0.00 N ATOM 387 CA GLU A 29 -7.568 -5.659 3.274 1.00 0.00 C ATOM 388 C GLU A 29 -6.306 -5.498 2.424 1.00 0.00 C ATOM 389 O GLU A 29 -6.385 -5.147 1.245 1.00 0.00 O ATOM 390 CB GLU A 29 -7.736 -4.538 4.315 1.00 0.00 C ATOM 391 CG GLU A 29 -8.335 -3.246 3.728 1.00 0.00 C ATOM 392 CD GLU A 29 -7.298 -2.165 3.408 1.00 0.00 C ATOM 393 OE1 GLU A 29 -6.824 -1.504 4.358 1.00 0.00 O ATOM 394 OE2 GLU A 29 -7.011 -1.950 2.208 1.00 0.00 O ATOM 0 H GLU A 29 -7.605 -6.931 4.952 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.417 -5.588 2.594 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.377 -4.894 5.121 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.765 -4.312 4.756 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.880 -3.492 2.817 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.060 -2.841 4.434 1.00 0.00 H new ATOM 401 N TYR A 30 -5.151 -5.891 2.969 1.00 0.00 N ATOM 402 CA TYR A 30 -3.897 -5.910 2.224 1.00 0.00 C ATOM 403 C TYR A 30 -4.006 -6.715 0.927 1.00 0.00 C ATOM 404 O TYR A 30 -3.390 -6.343 -0.065 1.00 0.00 O ATOM 405 CB TYR A 30 -2.748 -6.465 3.072 1.00 0.00 C ATOM 406 CG TYR A 30 -2.598 -5.857 4.449 1.00 0.00 C ATOM 407 CD1 TYR A 30 -1.753 -4.753 4.649 1.00 0.00 C ATOM 408 CD2 TYR A 30 -3.222 -6.463 5.551 1.00 0.00 C ATOM 409 CE1 TYR A 30 -1.502 -4.278 5.951 1.00 0.00 C ATOM 410 CE2 TYR A 30 -2.993 -5.974 6.849 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.136 -4.883 7.049 1.00 0.00 C ATOM 412 OH TYR A 30 -1.988 -4.365 8.297 1.00 0.00 O ATOM 0 H TYR A 30 -5.063 -6.203 3.936 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.683 -4.873 1.967 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.889 -7.540 3.183 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.815 -6.320 2.527 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.294 -4.266 3.801 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -3.879 -7.307 5.401 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -0.824 -3.451 6.105 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -3.478 -6.440 7.694 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.495 -4.906 8.938 1.00 0.00 H new ATOM 422 N CYS A 31 -4.778 -7.805 0.900 1.00 0.00 N ATOM 423 CA CYS A 31 -4.935 -8.620 -0.293 1.00 0.00 C ATOM 424 C CYS A 31 -6.224 -8.287 -1.062 1.00 0.00 C ATOM 425 O CYS A 31 -6.569 -9.005 -1.997 1.00 0.00 O ATOM 426 CB CYS A 31 -4.852 -10.091 0.120 1.00 0.00 C ATOM 427 SG CYS A 31 -3.328 -10.595 0.986 1.00 0.00 S ATOM 0 H CYS A 31 -5.307 -8.141 1.705 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.131 -8.401 -0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.703 -10.315 0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.958 -10.705 -0.774 1.00 0.00 H new ATOM 432 N SER A 32 -6.939 -7.211 -0.703 1.00 0.00 N ATOM 433 CA SER A 32 -8.186 -6.834 -1.370 1.00 0.00 C ATOM 434 C SER A 32 -7.932 -5.922 -2.567 1.00 0.00 C ATOM 435 O SER A 32 -8.754 -5.888 -3.484 1.00 0.00 O ATOM 436 CB SER A 32 -9.137 -6.154 -0.384 1.00 0.00 C ATOM 437 OG SER A 32 -9.503 -7.072 0.622 1.00 0.00 O ATOM 0 H SER A 32 -6.668 -6.583 0.054 1.00 0.00 H new ATOM 0 HA SER A 32 -8.649 -7.749 -1.739 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.656 -5.283 0.061 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.025 -5.796 -0.906 1.00 0.00 H new ATOM 0 HG SER A 32 -8.707 -7.335 1.130 1.00 0.00 H new