USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 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) USER MOD Single : A 18 SER OG : rot 30:sc= 0.385 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.672 K(o=-0.67,f=-5.9!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 8.327 6.526 3.477 1.00 0.00 N ATOM 2 CA GLU A 1 9.241 6.202 2.340 1.00 0.00 C ATOM 3 C GLU A 1 9.323 4.684 2.138 1.00 0.00 C ATOM 4 O GLU A 1 9.832 3.967 2.981 1.00 0.00 O ATOM 5 CB GLU A 1 10.608 6.766 2.746 1.00 0.00 C ATOM 6 CG GLU A 1 10.816 8.135 2.091 1.00 0.00 C ATOM 7 CD GLU A 1 11.465 7.953 0.716 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.733 7.773 -0.244 1.00 0.00 O ATOM 9 OE2 GLU A 1 12.682 7.997 0.647 1.00 0.00 O ATOM 0 H1 GLU A 1 8.281 7.557 3.602 1.00 0.00 H new ATOM 0 H2 GLU A 1 7.375 6.159 3.273 1.00 0.00 H new ATOM 0 H3 GLU A 1 8.688 6.087 4.348 1.00 0.00 H new ATOM 0 HA GLU A 1 8.891 6.628 1.400 1.00 0.00 H new ATOM 0 HB2 GLU A 1 10.667 6.858 3.831 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.400 6.082 2.441 1.00 0.00 H new ATOM 0 HG2 GLU A 1 9.860 8.649 1.988 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.448 8.760 2.723 1.00 0.00 H new ATOM 18 N CYS A 2 8.824 4.196 1.022 1.00 0.00 N ATOM 19 CA CYS A 2 8.858 2.723 0.732 1.00 0.00 C ATOM 20 C CYS A 2 8.214 1.929 1.879 1.00 0.00 C ATOM 21 O CYS A 2 8.892 1.404 2.745 1.00 0.00 O ATOM 22 CB CYS A 2 10.344 2.374 0.581 1.00 0.00 C ATOM 23 SG CYS A 2 10.522 0.611 0.205 1.00 0.00 S ATOM 0 H CYS A 2 8.390 4.762 0.293 1.00 0.00 H new ATOM 0 HA CYS A 2 8.295 2.470 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.789 2.972 -0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.879 2.616 1.499 1.00 0.00 H new ATOM 28 N LYS A 3 6.907 1.838 1.888 1.00 0.00 N ATOM 29 CA LYS A 3 6.211 1.078 2.973 1.00 0.00 C ATOM 30 C LYS A 3 6.288 -0.428 2.698 1.00 0.00 C ATOM 31 O LYS A 3 6.317 -0.860 1.559 1.00 0.00 O ATOM 32 CB LYS A 3 4.755 1.555 2.939 1.00 0.00 C ATOM 33 CG LYS A 3 4.676 3.015 3.396 1.00 0.00 C ATOM 34 CD LYS A 3 3.829 3.113 4.667 1.00 0.00 C ATOM 35 CE LYS A 3 3.515 4.583 4.962 1.00 0.00 C ATOM 36 NZ LYS A 3 4.624 5.052 5.842 1.00 0.00 N ATOM 0 H LYS A 3 6.292 2.257 1.191 1.00 0.00 H new ATOM 0 HA LYS A 3 6.668 1.250 3.947 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.355 1.458 1.930 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.142 0.928 3.587 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.678 3.402 3.584 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.240 3.629 2.608 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.904 2.550 4.544 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.363 2.669 5.507 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.468 5.167 4.043 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.549 4.688 5.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.475 6.052 6.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.641 4.483 6.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.531 4.948 5.343 1.00 0.00 H new ATOM 50 N GLY A 4 6.322 -1.229 3.735 1.00 0.00 N ATOM 51 CA GLY A 4 6.399 -2.710 3.547 1.00 0.00 C ATOM 52 C GLY A 4 4.999 -3.272 3.276 1.00 0.00 C ATOM 53 O GLY A 4 4.151 -2.604 2.719 1.00 0.00 O ATOM 0 H GLY A 4 6.300 -0.919 4.706 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.063 -2.946 2.716 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.823 -3.177 4.436 1.00 0.00 H new ATOM 57 N PHE A 5 4.754 -4.499 3.668 1.00 0.00 N ATOM 58 CA PHE A 5 3.408 -5.111 3.437 1.00 0.00 C ATOM 59 C PHE A 5 2.541 -4.967 4.693 1.00 0.00 C ATOM 60 O PHE A 5 3.000 -5.178 5.801 1.00 0.00 O ATOM 61 CB PHE A 5 3.686 -6.588 3.139 1.00 0.00 C ATOM 62 CG PHE A 5 2.387 -7.295 2.822 1.00 0.00 C ATOM 63 CD1 PHE A 5 1.629 -7.863 3.854 1.00 0.00 C ATOM 64 CD2 PHE A 5 1.941 -7.380 1.498 1.00 0.00 C ATOM 65 CE1 PHE A 5 0.426 -8.516 3.561 1.00 0.00 C ATOM 66 CE2 PHE A 5 0.738 -8.033 1.206 1.00 0.00 C ATOM 67 CZ PHE A 5 -0.019 -8.601 2.237 1.00 0.00 C ATOM 0 H PHE A 5 5.428 -5.103 4.138 1.00 0.00 H new ATOM 0 HA PHE A 5 2.869 -4.629 2.622 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.374 -6.677 2.299 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.168 -7.058 3.996 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.973 -7.797 4.876 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.525 -6.942 0.702 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.159 -8.954 4.357 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.394 -8.099 0.184 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.947 -9.105 2.011 1.00 0.00 H new ATOM 77 N GLY A 6 1.292 -4.608 4.526 1.00 0.00 N ATOM 78 CA GLY A 6 0.391 -4.446 5.705 1.00 0.00 C ATOM 79 C GLY A 6 0.735 -3.149 6.449 1.00 0.00 C ATOM 80 O GLY A 6 0.520 -3.037 7.641 1.00 0.00 O ATOM 0 H GLY A 6 0.858 -4.420 3.622 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.649 -4.424 5.379 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.497 -5.299 6.375 1.00 0.00 H new ATOM 84 N LYS A 7 1.265 -2.169 5.754 1.00 0.00 N ATOM 85 CA LYS A 7 1.620 -0.879 6.415 1.00 0.00 C ATOM 86 C LYS A 7 0.543 0.169 6.123 1.00 0.00 C ATOM 87 O LYS A 7 0.102 0.312 4.999 1.00 0.00 O ATOM 88 CB LYS A 7 2.958 -0.467 5.793 1.00 0.00 C ATOM 89 CG LYS A 7 3.728 0.423 6.771 1.00 0.00 C ATOM 90 CD LYS A 7 4.334 -0.436 7.886 1.00 0.00 C ATOM 91 CE LYS A 7 5.859 -0.483 7.731 1.00 0.00 C ATOM 92 NZ LYS A 7 6.161 -1.856 7.232 1.00 0.00 N ATOM 0 H LYS A 7 1.466 -2.211 4.755 1.00 0.00 H new ATOM 0 HA LYS A 7 1.691 -0.972 7.499 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.546 -1.352 5.552 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.787 0.067 4.858 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.516 0.961 6.244 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.061 1.172 7.198 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.070 -0.024 8.860 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.923 -1.445 7.845 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.207 0.276 7.030 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.357 -0.291 8.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.188 -1.960 7.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.826 -2.558 7.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.680 -2.008 6.322 1.00 0.00 H new ATOM 106 N SER A 8 0.117 0.894 7.130 1.00 0.00 N ATOM 107 CA SER A 8 -0.942 1.936 6.926 1.00 0.00 C ATOM 108 C SER A 8 -0.597 2.834 5.729 1.00 0.00 C ATOM 109 O SER A 8 0.459 3.437 5.677 1.00 0.00 O ATOM 110 CB SER A 8 -0.956 2.749 8.221 1.00 0.00 C ATOM 111 OG SER A 8 -1.646 2.018 9.227 1.00 0.00 O ATOM 0 H SER A 8 0.458 0.809 8.088 1.00 0.00 H new ATOM 0 HA SER A 8 -1.914 1.491 6.711 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.064 2.959 8.543 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.443 3.710 8.055 1.00 0.00 H new ATOM 0 HG SER A 8 -1.655 2.536 10.059 1.00 0.00 H new ATOM 117 N CYS A 9 -1.482 2.916 4.766 1.00 0.00 N ATOM 118 CA CYS A 9 -1.218 3.764 3.564 1.00 0.00 C ATOM 119 C CYS A 9 -2.539 4.231 2.939 1.00 0.00 C ATOM 120 O CYS A 9 -3.522 3.512 2.929 1.00 0.00 O ATOM 121 CB CYS A 9 -0.461 2.852 2.595 1.00 0.00 C ATOM 122 SG CYS A 9 -0.142 3.743 1.052 1.00 0.00 S ATOM 0 H CYS A 9 -2.379 2.430 4.762 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.650 4.661 3.811 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.479 2.529 3.042 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.044 1.953 2.394 1.00 0.00 H new ATOM 127 N VAL A 10 -2.564 5.431 2.414 1.00 0.00 N ATOM 128 CA VAL A 10 -3.813 5.957 1.783 1.00 0.00 C ATOM 129 C VAL A 10 -3.826 5.619 0.284 1.00 0.00 C ATOM 130 O VAL A 10 -2.895 5.944 -0.428 1.00 0.00 O ATOM 131 CB VAL A 10 -3.760 7.476 1.995 1.00 0.00 C ATOM 132 CG1 VAL A 10 -5.001 8.130 1.380 1.00 0.00 C ATOM 133 CG2 VAL A 10 -3.715 7.786 3.496 1.00 0.00 C ATOM 0 H VAL A 10 -1.770 6.071 2.395 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.713 5.520 2.217 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.866 7.872 1.513 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.958 9.208 1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.033 7.917 0.312 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.896 7.731 1.857 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.677 8.865 3.644 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.607 7.385 3.977 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.829 7.329 3.936 1.00 0.00 H new ATOM 143 N PRO A 11 -4.888 4.978 -0.150 1.00 0.00 N ATOM 144 CA PRO A 11 -5.016 4.601 -1.582 1.00 0.00 C ATOM 145 C PRO A 11 -5.284 5.846 -2.438 1.00 0.00 C ATOM 146 O PRO A 11 -6.338 6.451 -2.361 1.00 0.00 O ATOM 147 CB PRO A 11 -6.209 3.650 -1.599 1.00 0.00 C ATOM 148 CG PRO A 11 -7.015 4.014 -0.394 1.00 0.00 C ATOM 149 CD PRO A 11 -6.054 4.549 0.636 1.00 0.00 C ATOM 0 HA PRO A 11 -4.115 4.144 -1.990 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.792 3.765 -2.513 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.885 2.610 -1.557 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.767 4.762 -0.645 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.547 3.144 -0.009 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.488 5.380 1.192 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.784 3.784 1.365 1.00 0.00 H new ATOM 157 N GLY A 12 -4.329 6.235 -3.245 1.00 0.00 N ATOM 158 CA GLY A 12 -4.506 7.443 -4.106 1.00 0.00 C ATOM 159 C GLY A 12 -3.153 8.135 -4.290 1.00 0.00 C ATOM 160 O GLY A 12 -2.771 8.483 -5.392 1.00 0.00 O ATOM 0 H GLY A 12 -3.429 5.765 -3.344 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.916 7.157 -5.075 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.219 8.129 -3.648 1.00 0.00 H new ATOM 164 N LYS A 13 -2.422 8.327 -3.218 1.00 0.00 N ATOM 165 CA LYS A 13 -1.083 8.987 -3.325 1.00 0.00 C ATOM 166 C LYS A 13 0.017 7.938 -3.564 1.00 0.00 C ATOM 167 O LYS A 13 1.121 8.275 -3.950 1.00 0.00 O ATOM 168 CB LYS A 13 -0.870 9.694 -1.981 1.00 0.00 C ATOM 169 CG LYS A 13 -0.472 11.153 -2.227 1.00 0.00 C ATOM 170 CD LYS A 13 0.510 11.610 -1.143 1.00 0.00 C ATOM 171 CE LYS A 13 -0.257 12.303 -0.009 1.00 0.00 C ATOM 172 NZ LYS A 13 -0.155 13.763 -0.301 1.00 0.00 N ATOM 0 H LYS A 13 -2.695 8.055 -2.274 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.040 9.685 -4.161 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.783 9.650 -1.387 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.093 9.186 -1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.015 11.254 -3.211 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.358 11.788 -2.220 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.060 10.754 -0.753 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.245 12.293 -1.569 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.297 11.979 0.018 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.176 12.065 0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.657 14.300 0.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.846 14.046 -0.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.582 13.962 -1.228 1.00 0.00 H new ATOM 186 N ASN A 14 -0.280 6.672 -3.340 1.00 0.00 N ATOM 187 CA ASN A 14 0.734 5.588 -3.552 1.00 0.00 C ATOM 188 C ASN A 14 1.981 5.838 -2.689 1.00 0.00 C ATOM 189 O ASN A 14 2.987 6.339 -3.157 1.00 0.00 O ATOM 190 CB ASN A 14 1.077 5.633 -5.048 1.00 0.00 C ATOM 191 CG ASN A 14 0.954 4.227 -5.643 1.00 0.00 C ATOM 192 OD1 ASN A 14 -0.139 3.729 -5.834 1.00 0.00 O ATOM 193 ND2 ASN A 14 2.035 3.561 -5.946 1.00 0.00 N ATOM 0 H ASN A 14 -1.191 6.345 -3.017 1.00 0.00 H new ATOM 0 HA ASN A 14 0.351 4.610 -3.262 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.406 6.318 -5.565 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.089 6.012 -5.189 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.962 2.624 -6.342 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.952 3.978 -5.786 1.00 0.00 H new ATOM 200 N GLU A 15 1.914 5.487 -1.428 1.00 0.00 N ATOM 201 CA GLU A 15 3.087 5.695 -0.520 1.00 0.00 C ATOM 202 C GLU A 15 3.868 4.383 -0.322 1.00 0.00 C ATOM 203 O GLU A 15 4.855 4.350 0.388 1.00 0.00 O ATOM 204 CB GLU A 15 2.488 6.159 0.812 1.00 0.00 C ATOM 205 CG GLU A 15 1.794 7.513 0.629 1.00 0.00 C ATOM 206 CD GLU A 15 0.276 7.329 0.707 1.00 0.00 C ATOM 207 OE1 GLU A 15 -0.324 7.070 -0.323 1.00 0.00 O ATOM 208 OE2 GLU A 15 -0.262 7.450 1.796 1.00 0.00 O ATOM 0 H GLU A 15 1.097 5.065 -0.987 1.00 0.00 H new ATOM 0 HA GLU A 15 3.789 6.420 -0.932 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.774 5.421 1.176 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.272 6.241 1.564 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.126 8.210 1.399 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.069 7.946 -0.333 1.00 0.00 H new ATOM 215 N CYS A 16 3.436 3.305 -0.938 1.00 0.00 N ATOM 216 CA CYS A 16 4.158 2.005 -0.776 1.00 0.00 C ATOM 217 C CYS A 16 5.360 1.932 -1.726 1.00 0.00 C ATOM 218 O CYS A 16 5.520 2.758 -2.606 1.00 0.00 O ATOM 219 CB CYS A 16 3.129 0.928 -1.131 1.00 0.00 C ATOM 220 SG CYS A 16 3.437 -0.550 -0.136 1.00 0.00 S ATOM 0 H CYS A 16 2.616 3.272 -1.544 1.00 0.00 H new ATOM 0 HA CYS A 16 4.549 1.881 0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.120 1.299 -0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.192 0.685 -2.192 1.00 0.00 H new ATOM 225 N CYS A 17 6.202 0.943 -1.554 1.00 0.00 N ATOM 226 CA CYS A 17 7.397 0.802 -2.444 1.00 0.00 C ATOM 227 C CYS A 17 6.985 0.239 -3.811 1.00 0.00 C ATOM 228 O CYS A 17 5.899 -0.291 -3.974 1.00 0.00 O ATOM 229 CB CYS A 17 8.325 -0.176 -1.717 1.00 0.00 C ATOM 230 SG CYS A 17 10.017 0.463 -1.745 1.00 0.00 S ATOM 0 H CYS A 17 6.113 0.226 -0.834 1.00 0.00 H new ATOM 0 HA CYS A 17 7.882 1.760 -2.632 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.993 -0.312 -0.688 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.287 -1.154 -2.196 1.00 0.00 H new ATOM 235 N SER A 18 7.848 0.352 -4.793 1.00 0.00 N ATOM 236 CA SER A 18 7.519 -0.173 -6.158 1.00 0.00 C ATOM 237 C SER A 18 7.222 -1.677 -6.093 1.00 0.00 C ATOM 238 O SER A 18 8.024 -2.457 -5.612 1.00 0.00 O ATOM 239 CB SER A 18 8.765 0.096 -7.008 1.00 0.00 C ATOM 240 OG SER A 18 9.905 -0.486 -6.385 1.00 0.00 O ATOM 0 H SER A 18 8.767 0.786 -4.708 1.00 0.00 H new ATOM 0 HA SER A 18 6.634 0.306 -6.578 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.632 -0.320 -8.007 1.00 0.00 H new ATOM 0 HB3 SER A 18 8.912 1.170 -7.126 1.00 0.00 H new ATOM 0 HG SER A 18 9.632 -1.281 -5.881 1.00 0.00 H new ATOM 246 N GLY A 19 6.070 -2.083 -6.566 1.00 0.00 N ATOM 247 CA GLY A 19 5.707 -3.532 -6.529 1.00 0.00 C ATOM 248 C GLY A 19 4.391 -3.715 -5.764 1.00 0.00 C ATOM 249 O GLY A 19 3.558 -4.520 -6.136 1.00 0.00 O ATOM 0 H GLY A 19 5.364 -1.472 -6.977 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.606 -3.918 -7.543 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.501 -4.104 -6.048 1.00 0.00 H new ATOM 253 N TYR A 20 4.199 -2.976 -4.695 1.00 0.00 N ATOM 254 CA TYR A 20 2.938 -3.108 -3.900 1.00 0.00 C ATOM 255 C TYR A 20 2.079 -1.847 -4.054 1.00 0.00 C ATOM 256 O TYR A 20 2.585 -0.739 -4.068 1.00 0.00 O ATOM 257 CB TYR A 20 3.382 -3.272 -2.439 1.00 0.00 C ATOM 258 CG TYR A 20 4.502 -4.288 -2.338 1.00 0.00 C ATOM 259 CD1 TYR A 20 4.357 -5.556 -2.914 1.00 0.00 C ATOM 260 CD2 TYR A 20 5.685 -3.955 -1.669 1.00 0.00 C ATOM 261 CE1 TYR A 20 5.394 -6.490 -2.822 1.00 0.00 C ATOM 262 CE2 TYR A 20 6.723 -4.889 -1.577 1.00 0.00 C ATOM 263 CZ TYR A 20 6.577 -6.157 -2.153 1.00 0.00 C ATOM 264 OH TYR A 20 7.601 -7.077 -2.062 1.00 0.00 O ATOM 0 H TYR A 20 4.862 -2.287 -4.340 1.00 0.00 H new ATOM 0 HA TYR A 20 2.337 -3.953 -4.236 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.716 -2.313 -2.044 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.537 -3.591 -1.829 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.444 -5.813 -3.430 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.797 -2.977 -1.224 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.282 -7.468 -3.267 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.637 -4.632 -1.062 1.00 0.00 H new ATOM 0 HH TYR A 20 8.350 -6.685 -1.567 1.00 0.00 H new ATOM 274 N ALA A 21 0.784 -2.011 -4.162 1.00 0.00 N ATOM 275 CA ALA A 21 -0.122 -0.830 -4.309 1.00 0.00 C ATOM 276 C ALA A 21 -1.017 -0.700 -3.071 1.00 0.00 C ATOM 277 O ALA A 21 -1.547 -1.676 -2.576 1.00 0.00 O ATOM 278 CB ALA A 21 -0.965 -1.126 -5.550 1.00 0.00 C ATOM 0 H ALA A 21 0.313 -2.916 -4.155 1.00 0.00 H new ATOM 0 HA ALA A 21 0.429 0.105 -4.407 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.657 -0.302 -5.725 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.312 -1.240 -6.415 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.528 -2.047 -5.396 1.00 0.00 H new ATOM 284 N CYS A 22 -1.189 0.498 -2.569 1.00 0.00 N ATOM 285 CA CYS A 22 -2.050 0.690 -1.359 1.00 0.00 C ATOM 286 C CYS A 22 -3.527 0.488 -1.719 1.00 0.00 C ATOM 287 O CYS A 22 -4.047 1.115 -2.623 1.00 0.00 O ATOM 288 CB CYS A 22 -1.798 2.130 -0.904 1.00 0.00 C ATOM 289 SG CYS A 22 -0.081 2.295 -0.354 1.00 0.00 S ATOM 0 H CYS A 22 -0.772 1.350 -2.943 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.814 -0.027 -0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.997 2.822 -1.722 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.478 2.391 -0.093 1.00 0.00 H new ATOM 294 N ASN A 23 -4.202 -0.390 -1.017 1.00 0.00 N ATOM 295 CA ASN A 23 -5.648 -0.646 -1.313 1.00 0.00 C ATOM 296 C ASN A 23 -6.551 0.157 -0.363 1.00 0.00 C ATOM 297 O ASN A 23 -6.080 0.916 0.466 1.00 0.00 O ATOM 298 CB ASN A 23 -5.839 -2.158 -1.107 1.00 0.00 C ATOM 299 CG ASN A 23 -5.744 -2.522 0.383 1.00 0.00 C ATOM 300 OD1 ASN A 23 -5.201 -1.778 1.177 1.00 0.00 O ATOM 301 ND2 ASN A 23 -6.255 -3.649 0.798 1.00 0.00 N ATOM 0 H ASN A 23 -3.814 -0.941 -0.251 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.918 -0.338 -2.323 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.809 -2.463 -1.499 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.081 -2.705 -1.669 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.198 -3.902 1.784 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.712 -4.276 0.136 1.00 0.00 H new ATOM 308 N SER A 24 -7.846 -0.007 -0.483 1.00 0.00 N ATOM 309 CA SER A 24 -8.794 0.739 0.402 1.00 0.00 C ATOM 310 C SER A 24 -9.470 -0.207 1.409 1.00 0.00 C ATOM 311 O SER A 24 -9.960 0.229 2.434 1.00 0.00 O ATOM 312 CB SER A 24 -9.830 1.339 -0.549 1.00 0.00 C ATOM 313 OG SER A 24 -10.368 2.522 0.028 1.00 0.00 O ATOM 0 H SER A 24 -8.289 -0.629 -1.159 1.00 0.00 H new ATOM 0 HA SER A 24 -8.284 1.500 0.992 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.369 1.567 -1.510 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.626 0.619 -0.739 1.00 0.00 H new ATOM 0 HG SER A 24 -11.031 2.910 -0.580 1.00 0.00 H new ATOM 319 N ARG A 25 -9.504 -1.493 1.126 1.00 0.00 N ATOM 320 CA ARG A 25 -10.152 -2.460 2.072 1.00 0.00 C ATOM 321 C ARG A 25 -9.510 -2.361 3.462 1.00 0.00 C ATOM 322 O ARG A 25 -10.183 -2.112 4.445 1.00 0.00 O ATOM 323 CB ARG A 25 -9.908 -3.846 1.464 1.00 0.00 C ATOM 324 CG ARG A 25 -11.163 -4.306 0.718 1.00 0.00 C ATOM 325 CD ARG A 25 -12.076 -5.082 1.675 1.00 0.00 C ATOM 326 NE ARG A 25 -11.863 -6.519 1.338 1.00 0.00 N ATOM 327 CZ ARG A 25 -12.561 -7.079 0.384 1.00 0.00 C ATOM 328 NH1 ARG A 25 -13.821 -7.371 0.581 1.00 0.00 N ATOM 329 NH2 ARG A 25 -11.999 -7.346 -0.766 1.00 0.00 N ATOM 0 H ARG A 25 -9.112 -1.911 0.283 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.215 -2.255 2.200 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.059 -3.811 0.781 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.657 -4.560 2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.693 -3.444 0.312 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.885 -4.936 -0.127 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.820 -4.879 2.715 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.120 -4.797 1.542 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.172 -7.066 1.852 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -14.259 -7.162 1.478 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -14.366 -7.808 -0.163 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.017 -7.118 -0.919 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.543 -7.783 -1.510 1.00 0.00 H new ATOM 343 N ASP A 26 -8.215 -2.542 3.546 1.00 0.00 N ATOM 344 CA ASP A 26 -7.522 -2.447 4.868 1.00 0.00 C ATOM 345 C ASP A 26 -6.752 -1.120 4.982 1.00 0.00 C ATOM 346 O ASP A 26 -6.092 -0.870 5.974 1.00 0.00 O ATOM 347 CB ASP A 26 -6.554 -3.633 4.893 1.00 0.00 C ATOM 348 CG ASP A 26 -6.470 -4.202 6.313 1.00 0.00 C ATOM 349 OD1 ASP A 26 -5.845 -3.570 7.149 1.00 0.00 O ATOM 350 OD2 ASP A 26 -7.028 -5.263 6.538 1.00 0.00 O ATOM 0 H ASP A 26 -7.607 -2.752 2.754 1.00 0.00 H new ATOM 0 HA ASP A 26 -8.225 -2.473 5.701 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.891 -4.405 4.201 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.566 -3.315 4.559 1.00 0.00 H new ATOM 355 N LYS A 27 -6.836 -0.268 3.978 1.00 0.00 N ATOM 356 CA LYS A 27 -6.118 1.048 4.015 1.00 0.00 C ATOM 357 C LYS A 27 -4.620 0.844 4.290 1.00 0.00 C ATOM 358 O LYS A 27 -4.032 1.527 5.108 1.00 0.00 O ATOM 359 CB LYS A 27 -6.778 1.843 5.150 1.00 0.00 C ATOM 360 CG LYS A 27 -8.271 2.023 4.857 1.00 0.00 C ATOM 361 CD LYS A 27 -8.906 2.898 5.941 1.00 0.00 C ATOM 362 CE LYS A 27 -8.890 2.154 7.281 1.00 0.00 C ATOM 363 NZ LYS A 27 -10.011 2.741 8.069 1.00 0.00 N ATOM 0 H LYS A 27 -7.377 -0.434 3.129 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.188 1.573 3.062 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.644 1.321 6.098 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.298 2.816 5.252 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.407 2.483 3.878 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.765 1.052 4.824 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.360 3.838 6.029 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.930 3.149 5.666 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.029 1.082 7.138 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.937 2.287 7.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.060 2.279 9.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.849 3.760 8.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.907 2.594 7.561 1.00 0.00 H new ATOM 377 N TRP A 28 -3.998 -0.089 3.608 1.00 0.00 N ATOM 378 CA TRP A 28 -2.537 -0.331 3.827 1.00 0.00 C ATOM 379 C TRP A 28 -1.857 -0.798 2.533 1.00 0.00 C ATOM 380 O TRP A 28 -2.419 -0.707 1.457 1.00 0.00 O ATOM 381 CB TRP A 28 -2.454 -1.399 4.937 1.00 0.00 C ATOM 382 CG TRP A 28 -2.973 -2.741 4.485 1.00 0.00 C ATOM 383 CD1 TRP A 28 -3.425 -3.053 3.244 1.00 0.00 C ATOM 384 CD2 TRP A 28 -3.091 -3.962 5.272 1.00 0.00 C ATOM 385 NE1 TRP A 28 -3.810 -4.380 3.226 1.00 0.00 N ATOM 386 CE2 TRP A 28 -3.624 -4.983 4.451 1.00 0.00 C ATOM 387 CE3 TRP A 28 -2.788 -4.276 6.609 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -3.850 -6.270 4.940 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -3.014 -5.571 7.104 1.00 0.00 C ATOM 390 CH2 TRP A 28 -3.544 -6.566 6.270 1.00 0.00 C ATOM 0 H TRP A 28 -4.438 -0.691 2.912 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.015 0.579 4.121 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.418 -1.503 5.260 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.026 -1.064 5.803 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.476 -2.374 2.406 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.186 -4.855 2.406 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.379 -3.517 7.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.259 -7.033 4.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.778 -5.802 8.132 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.715 -7.560 6.656 1.00 0.00 H new ATOM 401 N CYS A 29 -0.649 -1.289 2.633 1.00 0.00 N ATOM 402 CA CYS A 29 0.077 -1.759 1.414 1.00 0.00 C ATOM 403 C CYS A 29 -0.436 -3.137 0.981 1.00 0.00 C ATOM 404 O CYS A 29 -0.471 -4.071 1.761 1.00 0.00 O ATOM 405 CB CYS A 29 1.547 -1.844 1.827 1.00 0.00 C ATOM 406 SG CYS A 29 2.348 -0.250 1.537 1.00 0.00 S ATOM 0 H CYS A 29 -0.133 -1.385 3.507 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.071 -1.086 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.625 -2.116 2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.051 -2.625 1.258 1.00 0.00 H new ATOM 411 N LYS A 30 -0.825 -3.265 -0.263 1.00 0.00 N ATOM 412 CA LYS A 30 -1.330 -4.575 -0.771 1.00 0.00 C ATOM 413 C LYS A 30 -0.462 -5.039 -1.947 1.00 0.00 C ATOM 414 O LYS A 30 -0.278 -4.321 -2.912 1.00 0.00 O ATOM 415 CB LYS A 30 -2.769 -4.300 -1.225 1.00 0.00 C ATOM 416 CG LYS A 30 -3.339 -5.531 -1.939 1.00 0.00 C ATOM 417 CD LYS A 30 -3.710 -5.164 -3.378 1.00 0.00 C ATOM 418 CE LYS A 30 -4.251 -6.402 -4.100 1.00 0.00 C ATOM 419 NZ LYS A 30 -4.716 -5.908 -5.428 1.00 0.00 N ATOM 0 H LYS A 30 -0.814 -2.513 -0.952 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.295 -5.362 -0.017 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.389 -4.049 -0.364 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.790 -3.440 -1.894 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.606 -6.338 -1.936 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.218 -5.897 -1.408 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.459 -4.372 -3.381 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.836 -4.777 -3.902 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.478 -7.162 -4.211 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.068 -6.858 -3.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.100 -6.702 -5.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.457 -5.191 -5.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.916 -5.486 -5.941 1.00 0.00 H new ATOM 433 N VAL A 31 0.074 -6.231 -1.869 1.00 0.00 N ATOM 434 CA VAL A 31 0.937 -6.744 -2.979 1.00 0.00 C ATOM 435 C VAL A 31 0.127 -6.874 -4.276 1.00 0.00 C ATOM 436 O VAL A 31 -1.063 -7.133 -4.255 1.00 0.00 O ATOM 437 CB VAL A 31 1.441 -8.117 -2.504 1.00 0.00 C ATOM 438 CG1 VAL A 31 0.280 -9.116 -2.440 1.00 0.00 C ATOM 439 CG2 VAL A 31 2.502 -8.635 -3.481 1.00 0.00 C ATOM 0 H VAL A 31 -0.048 -6.872 -1.085 1.00 0.00 H new ATOM 0 HA VAL A 31 1.764 -6.068 -3.198 1.00 0.00 H new ATOM 0 HB VAL A 31 1.873 -8.010 -1.509 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.651 -10.084 -2.102 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.474 -8.753 -1.742 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.163 -9.223 -3.430 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.861 -9.608 -3.146 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.065 -8.732 -4.475 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.336 -7.934 -3.518 1.00 0.00 H new ATOM 449 N LEU A 32 0.768 -6.692 -5.403 1.00 0.00 N ATOM 450 CA LEU A 32 0.050 -6.799 -6.710 1.00 0.00 C ATOM 451 C LEU A 32 0.331 -8.158 -7.365 1.00 0.00 C ATOM 452 O LEU A 32 1.132 -8.937 -6.882 1.00 0.00 O ATOM 453 CB LEU A 32 0.617 -5.665 -7.569 1.00 0.00 C ATOM 454 CG LEU A 32 0.081 -4.320 -7.071 1.00 0.00 C ATOM 455 CD1 LEU A 32 0.986 -3.191 -7.570 1.00 0.00 C ATOM 456 CD2 LEU A 32 -1.340 -4.110 -7.603 1.00 0.00 C ATOM 0 H LEU A 32 1.762 -6.473 -5.474 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.031 -6.722 -6.591 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.706 -5.672 -7.524 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.340 -5.813 -8.613 1.00 0.00 H new ATOM 0 HG LEU A 32 0.066 -4.316 -5.981 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.603 -2.234 -7.215 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.997 -3.341 -7.191 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.003 -3.193 -8.660 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.723 -3.153 -7.249 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.325 -4.114 -8.693 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.985 -4.913 -7.246 1.00 0.00 H new ATOM 468 N LEU A 33 -0.322 -8.442 -8.465 1.00 0.00 N ATOM 469 CA LEU A 33 -0.097 -9.746 -9.165 1.00 0.00 C ATOM 470 C LEU A 33 -0.004 -9.539 -10.686 1.00 0.00 C ATOM 471 O LEU A 33 0.439 -10.528 -11.246 1.00 0.00 O ATOM 472 CB LEU A 33 -1.308 -10.618 -8.803 1.00 0.00 C ATOM 473 CG LEU A 33 -2.597 -9.979 -9.335 1.00 0.00 C ATOM 474 CD1 LEU A 33 -3.092 -10.759 -10.556 1.00 0.00 C ATOM 475 CD2 LEU A 33 -3.670 -10.007 -8.242 1.00 0.00 C ATOM 0 H LEU A 33 -1.003 -7.826 -8.910 1.00 0.00 H new ATOM 0 HA LEU A 33 0.840 -10.213 -8.860 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.187 -11.616 -9.225 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.371 -10.735 -7.721 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.397 -8.947 -9.622 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.008 -10.303 -10.932 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.330 -10.738 -11.335 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.291 -11.792 -10.271 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.586 -9.553 -8.620 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.869 -11.039 -7.954 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.320 -9.449 -7.374 1.00 0.00 H new HETATM 487 N NH2 A 34 0.604 -8.392 -10.891 1.00 0.00 N TER 490 NH2 A 34