USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.57! C(o=-3.6!,f=-4.3!) USER MOD Single : A 15 TYR OH : rot 37:sc= 0.906 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.103 X(o=-0.1,f=-0.57) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.247 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N GLY A 2 -8.612 4.074 2.218 1.00 0.00 N ATOM 16 CA GLY A 2 -7.462 3.729 1.396 1.00 0.00 C ATOM 17 C GLY A 2 -6.155 4.205 1.995 1.00 0.00 C ATOM 18 O GLY A 2 -5.397 4.930 1.343 1.00 0.00 O ATOM 0 HA2 GLY A 2 -7.425 2.648 1.265 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.584 4.166 0.405 1.00 0.00 H new ATOM 22 N CYS A 3 -5.897 3.793 3.240 1.00 0.00 N ATOM 23 CA CYS A 3 -4.675 4.168 3.953 1.00 0.00 C ATOM 24 C CYS A 3 -4.091 2.959 4.682 1.00 0.00 C ATOM 25 O CYS A 3 -4.699 2.432 5.622 1.00 0.00 O ATOM 26 CB CYS A 3 -4.963 5.300 4.952 1.00 0.00 C ATOM 27 SG CYS A 3 -3.563 6.435 5.235 1.00 0.00 S ATOM 0 H CYS A 3 -6.525 3.195 3.777 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.946 4.522 3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.815 5.877 4.592 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.256 4.860 5.905 1.00 0.00 H new ATOM 32 N ALA A 4 -2.914 2.520 4.227 1.00 0.00 N ATOM 33 CA ALA A 4 -2.225 1.381 4.829 1.00 0.00 C ATOM 34 C ALA A 4 -0.875 1.803 5.403 1.00 0.00 C ATOM 35 O ALA A 4 -0.227 2.713 4.874 1.00 0.00 O ATOM 36 CB ALA A 4 -2.046 0.269 3.807 1.00 0.00 C ATOM 0 H ALA A 4 -2.419 2.940 3.440 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.839 1.005 5.648 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.531 -0.572 4.271 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.023 -0.056 3.448 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.456 0.637 2.968 1.00 0.00 H new ATOM 42 N PHE A 5 -0.460 1.136 6.484 1.00 0.00 N ATOM 43 CA PHE A 5 0.816 1.429 7.149 1.00 0.00 C ATOM 44 C PHE A 5 1.942 0.546 6.595 1.00 0.00 C ATOM 45 O PHE A 5 1.683 -0.377 5.816 1.00 0.00 O ATOM 46 CB PHE A 5 0.678 1.229 8.666 1.00 0.00 C ATOM 47 CG PHE A 5 -0.189 2.258 9.340 1.00 0.00 C ATOM 48 CD1 PHE A 5 -1.553 2.052 9.478 1.00 0.00 C ATOM 49 CD2 PHE A 5 0.361 3.430 9.835 1.00 0.00 C ATOM 50 CE1 PHE A 5 -2.350 2.996 10.097 1.00 0.00 C ATOM 51 CE2 PHE A 5 -0.431 4.376 10.454 1.00 0.00 C ATOM 52 CZ PHE A 5 -1.789 4.160 10.585 1.00 0.00 C ATOM 0 H PHE A 5 -0.993 0.384 6.921 1.00 0.00 H new ATOM 0 HA PHE A 5 1.074 2.469 6.950 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.264 0.239 8.856 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.670 1.252 9.117 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.997 1.144 9.098 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.422 3.605 9.735 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.411 2.824 10.199 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.011 5.285 10.836 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.411 4.899 11.068 1.00 0.00 H new ATOM 62 N GLU A 6 3.195 0.835 7.003 1.00 0.00 N ATOM 63 CA GLU A 6 4.369 0.069 6.552 1.00 0.00 C ATOM 64 C GLU A 6 4.308 -1.378 7.050 1.00 0.00 C ATOM 65 O GLU A 6 3.959 -1.633 8.207 1.00 0.00 O ATOM 66 CB GLU A 6 5.665 0.740 7.032 1.00 0.00 C ATOM 67 CG GLU A 6 6.919 0.296 6.281 1.00 0.00 C ATOM 68 CD GLU A 6 8.197 0.792 6.929 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.532 0.307 8.031 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.867 1.660 6.333 1.00 0.00 O ATOM 0 H GLU A 6 3.417 1.596 7.645 1.00 0.00 H new ATOM 0 HA GLU A 6 4.361 0.055 5.462 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.559 1.820 6.932 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.798 0.529 8.093 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.941 -0.793 6.231 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.871 0.661 5.255 1.00 0.00 H new ATOM 77 N GLY A 7 4.653 -2.305 6.155 1.00 0.00 N ATOM 78 CA GLY A 7 4.630 -3.730 6.479 1.00 0.00 C ATOM 79 C GLY A 7 3.246 -4.354 6.321 1.00 0.00 C ATOM 80 O GLY A 7 3.092 -5.570 6.470 1.00 0.00 O ATOM 0 H GLY A 7 4.951 -2.094 5.203 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.335 -4.255 5.835 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.971 -3.870 7.505 1.00 0.00 H new ATOM 84 N GLU A 8 2.247 -3.512 6.019 1.00 0.00 N ATOM 85 CA GLU A 8 0.864 -3.958 5.838 1.00 0.00 C ATOM 86 C GLU A 8 0.576 -4.240 4.360 1.00 0.00 C ATOM 87 O GLU A 8 1.254 -3.709 3.475 1.00 0.00 O ATOM 88 CB GLU A 8 -0.103 -2.893 6.379 1.00 0.00 C ATOM 89 CG GLU A 8 -1.456 -3.443 6.810 1.00 0.00 C ATOM 90 CD GLU A 8 -2.362 -2.374 7.391 1.00 0.00 C ATOM 91 OE1 GLU A 8 -2.314 -2.159 8.620 1.00 0.00 O ATOM 92 OE2 GLU A 8 -3.118 -1.751 6.616 1.00 0.00 O ATOM 0 H GLU A 8 2.377 -2.508 5.895 1.00 0.00 H new ATOM 0 HA GLU A 8 0.719 -4.884 6.395 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.362 -2.394 7.229 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.259 -2.135 5.611 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.947 -3.903 5.952 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.306 -4.228 7.551 1.00 0.00 H new ATOM 99 N SER A 9 -0.438 -5.077 4.112 1.00 0.00 N ATOM 100 CA SER A 9 -0.831 -5.443 2.752 1.00 0.00 C ATOM 101 C SER A 9 -2.000 -4.582 2.269 1.00 0.00 C ATOM 102 O SER A 9 -3.099 -4.633 2.834 1.00 0.00 O ATOM 103 CB SER A 9 -1.198 -6.931 2.690 1.00 0.00 C ATOM 104 OG SER A 9 -1.376 -7.363 1.350 1.00 0.00 O ATOM 0 H SER A 9 -1.002 -5.514 4.841 1.00 0.00 H new ATOM 0 HA SER A 9 0.016 -5.262 2.090 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.413 -7.521 3.163 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.113 -7.106 3.255 1.00 0.00 H new ATOM 0 HG SER A 9 -1.608 -8.315 1.341 1.00 0.00 H new ATOM 110 N CYS A 10 -1.742 -3.784 1.227 1.00 0.00 N ATOM 111 CA CYS A 10 -2.761 -2.909 0.645 1.00 0.00 C ATOM 112 C CYS A 10 -3.011 -3.273 -0.819 1.00 0.00 C ATOM 113 O CYS A 10 -2.128 -3.810 -1.492 1.00 0.00 O ATOM 114 CB CYS A 10 -2.346 -1.433 0.775 1.00 0.00 C ATOM 115 SG CYS A 10 -1.308 -0.794 -0.585 1.00 0.00 S ATOM 0 H CYS A 10 -0.832 -3.727 0.769 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.691 -3.052 1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.247 -0.823 0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.806 -1.305 1.713 1.00 0.00 H new ATOM 120 N ASN A 11 -4.218 -2.965 -1.299 1.00 0.00 N ATOM 121 CA ASN A 11 -4.607 -3.243 -2.682 1.00 0.00 C ATOM 122 C ASN A 11 -4.508 -1.975 -3.508 1.00 0.00 C ATOM 123 O ASN A 11 -4.907 -0.905 -3.056 1.00 0.00 O ATOM 124 CB ASN A 11 -6.035 -3.793 -2.751 1.00 0.00 C ATOM 125 CG ASN A 11 -6.263 -4.971 -1.821 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.242 -6.127 -2.243 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.468 -4.675 -0.543 1.00 0.00 N ATOM 0 H ASN A 11 -4.948 -2.519 -0.744 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.929 -3.996 -3.083 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.737 -2.998 -2.500 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.252 -4.098 -3.775 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.617 -5.422 0.136 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.477 -3.701 -0.240 1.00 0.00 H new ATOM 134 N VAL A 12 -3.989 -2.097 -4.724 1.00 0.00 N ATOM 135 CA VAL A 12 -3.835 -0.934 -5.606 1.00 0.00 C ATOM 136 C VAL A 12 -5.069 -0.757 -6.510 1.00 0.00 C ATOM 137 O VAL A 12 -5.009 -0.079 -7.544 1.00 0.00 O ATOM 138 CB VAL A 12 -2.536 -1.016 -6.468 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.299 -1.069 -5.577 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.563 -2.208 -7.425 1.00 0.00 C ATOM 0 H VAL A 12 -3.669 -2.979 -5.124 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.746 -0.060 -4.961 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.490 -0.111 -7.074 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.405 -1.126 -6.198 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.256 -0.171 -4.961 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.351 -1.948 -4.935 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.641 -2.229 -8.006 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.652 -3.132 -6.853 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.415 -2.114 -8.099 1.00 0.00 H new ATOM 150 N GLU A 13 -6.188 -1.354 -6.087 1.00 0.00 N ATOM 151 CA GLU A 13 -7.429 -1.311 -6.849 1.00 0.00 C ATOM 152 C GLU A 13 -8.509 -0.497 -6.129 1.00 0.00 C ATOM 153 O GLU A 13 -9.366 0.108 -6.780 1.00 0.00 O ATOM 154 CB GLU A 13 -7.938 -2.742 -7.079 1.00 0.00 C ATOM 155 CG GLU A 13 -6.989 -3.650 -7.863 1.00 0.00 C ATOM 156 CD GLU A 13 -7.069 -3.438 -9.363 1.00 0.00 C ATOM 157 OE1 GLU A 13 -7.888 -4.120 -10.016 1.00 0.00 O ATOM 158 OE2 GLU A 13 -6.315 -2.590 -9.885 1.00 0.00 O ATOM 0 H GLU A 13 -6.254 -1.876 -5.213 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.220 -0.825 -7.802 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.137 -3.200 -6.110 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.889 -2.692 -7.609 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.967 -3.471 -7.530 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.221 -4.691 -7.636 1.00 0.00 H new ATOM 165 N PHE A 14 -8.461 -0.489 -4.785 1.00 0.00 N ATOM 166 CA PHE A 14 -9.462 0.219 -3.965 1.00 0.00 C ATOM 167 C PHE A 14 -8.871 0.747 -2.650 1.00 0.00 C ATOM 168 O PHE A 14 -9.128 1.895 -2.273 1.00 0.00 O ATOM 169 CB PHE A 14 -10.662 -0.712 -3.672 1.00 0.00 C ATOM 170 CG PHE A 14 -10.261 -2.126 -3.339 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.063 -3.055 -4.349 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.045 -2.508 -2.029 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.659 -4.339 -4.054 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.632 -3.789 -1.729 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.440 -4.704 -2.743 1.00 0.00 C ATOM 0 H PHE A 14 -7.740 -0.965 -4.243 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.799 1.083 -4.538 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.236 -0.301 -2.842 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.322 -0.725 -4.540 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.227 -2.769 -5.378 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.201 -1.796 -1.232 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.514 -5.057 -4.848 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.459 -4.075 -0.702 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.118 -5.708 -2.509 1.00 0.00 H new ATOM 185 N TYR A 15 -8.084 -0.093 -1.959 1.00 0.00 N ATOM 186 CA TYR A 15 -7.468 0.285 -0.678 1.00 0.00 C ATOM 187 C TYR A 15 -5.924 0.319 -0.785 1.00 0.00 C ATOM 188 O TYR A 15 -5.242 -0.588 -0.290 1.00 0.00 O ATOM 189 CB TYR A 15 -7.911 -0.687 0.430 1.00 0.00 C ATOM 190 CG TYR A 15 -7.747 -0.145 1.841 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.523 -0.212 2.505 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.821 0.430 2.510 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.380 0.278 3.789 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.683 0.922 3.794 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.461 0.843 4.429 1.00 0.00 C ATOM 196 OH TYR A 15 -7.322 1.332 5.707 1.00 0.00 O ATOM 0 H TYR A 15 -7.859 -1.039 -2.267 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.805 1.290 -0.423 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.958 -0.946 0.272 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.337 -1.609 0.339 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.672 -0.654 2.008 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.780 0.493 2.018 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.424 0.218 4.289 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.528 1.366 4.298 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.438 1.744 5.805 1.00 0.00 H new ATOM 206 N PRO A 16 -5.343 1.362 -1.452 1.00 0.00 N ATOM 207 CA PRO A 16 -3.876 1.497 -1.604 1.00 0.00 C ATOM 208 C PRO A 16 -3.173 1.902 -0.295 1.00 0.00 C ATOM 209 O PRO A 16 -3.807 1.932 0.765 1.00 0.00 O ATOM 210 CB PRO A 16 -3.744 2.601 -2.669 1.00 0.00 C ATOM 211 CG PRO A 16 -4.980 3.422 -2.535 1.00 0.00 C ATOM 212 CD PRO A 16 -6.066 2.467 -2.131 1.00 0.00 C ATOM 0 HA PRO A 16 -3.401 0.556 -1.880 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.851 3.204 -2.503 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.660 2.176 -3.669 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.850 4.205 -1.788 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.224 3.917 -3.475 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.786 2.941 -1.464 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.622 2.107 -2.996 1.00 0.00 H new ATOM 220 N CYS A 17 -1.865 2.212 -0.379 1.00 0.00 N ATOM 221 CA CYS A 17 -1.077 2.623 0.790 1.00 0.00 C ATOM 222 C CYS A 17 -1.495 4.027 1.275 1.00 0.00 C ATOM 223 O CYS A 17 -2.419 4.628 0.717 1.00 0.00 O ATOM 224 CB CYS A 17 0.420 2.606 0.450 1.00 0.00 C ATOM 225 SG CYS A 17 1.122 0.948 0.168 1.00 0.00 S ATOM 0 H CYS A 17 -1.334 2.184 -1.249 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.269 1.914 1.595 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.582 3.210 -0.443 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.968 3.084 1.262 1.00 0.00 H new ATOM 230 N CYS A 18 -0.810 4.541 2.313 1.00 0.00 N ATOM 231 CA CYS A 18 -1.109 5.862 2.869 1.00 0.00 C ATOM 232 C CYS A 18 -0.399 6.977 2.080 1.00 0.00 C ATOM 233 O CYS A 18 0.836 6.997 2.013 1.00 0.00 O ATOM 234 CB CYS A 18 -0.712 5.923 4.347 1.00 0.00 C ATOM 235 SG CYS A 18 -1.955 5.216 5.475 1.00 0.00 S ATOM 0 H CYS A 18 -0.045 4.055 2.781 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.184 6.023 2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.230 5.392 4.482 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.535 6.963 4.623 1.00 0.00 H new ATOM 240 N PRO A 19 -1.172 7.920 1.458 1.00 0.00 N ATOM 241 CA PRO A 19 -0.599 9.029 0.674 1.00 0.00 C ATOM 242 C PRO A 19 -0.064 10.170 1.548 1.00 0.00 C ATOM 243 O PRO A 19 -0.472 10.316 2.705 1.00 0.00 O ATOM 244 CB PRO A 19 -1.781 9.503 -0.176 1.00 0.00 C ATOM 245 CG PRO A 19 -3.009 9.155 0.603 1.00 0.00 C ATOM 246 CD PRO A 19 -2.659 7.964 1.461 1.00 0.00 C ATOM 0 HA PRO A 19 0.265 8.708 0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.725 10.576 -0.359 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.784 9.013 -1.150 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.326 9.996 1.220 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.837 8.920 -0.066 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.050 8.076 2.472 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.083 7.045 1.055 1.00 0.00 H new ATOM 254 N GLY A 20 0.846 10.966 0.978 1.00 0.00 N ATOM 255 CA GLY A 20 1.437 12.086 1.701 1.00 0.00 C ATOM 256 C GLY A 20 2.730 11.715 2.412 1.00 0.00 C ATOM 257 O GLY A 20 3.627 12.552 2.548 1.00 0.00 O ATOM 0 H GLY A 20 1.185 10.853 0.023 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.633 12.900 1.003 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.720 12.459 2.432 1.00 0.00 H new ATOM 261 N LEU A 21 2.818 10.455 2.863 1.00 0.00 N ATOM 262 CA LEU A 21 3.998 9.948 3.568 1.00 0.00 C ATOM 263 C LEU A 21 5.071 9.479 2.578 1.00 0.00 C ATOM 264 O LEU A 21 6.184 10.016 2.565 1.00 0.00 O ATOM 265 CB LEU A 21 3.604 8.793 4.512 1.00 0.00 C ATOM 266 CG LEU A 21 2.398 9.039 5.437 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.907 7.725 6.020 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.747 10.014 6.559 1.00 0.00 C ATOM 0 H LEU A 21 2.076 9.764 2.749 1.00 0.00 H new ATOM 0 HA LEU A 21 4.413 10.763 4.161 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.393 7.913 3.904 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.466 8.552 5.134 1.00 0.00 H new ATOM 0 HG LEU A 21 1.603 9.485 4.839 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.054 7.912 6.672 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.606 7.058 5.212 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.708 7.260 6.595 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.874 10.166 7.194 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.563 9.605 7.155 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.054 10.968 6.130 1.00 0.00 H new ATOM 280 N GLY A 22 4.725 8.478 1.755 1.00 0.00 N ATOM 281 CA GLY A 22 5.653 7.955 0.763 1.00 0.00 C ATOM 282 C GLY A 22 5.722 6.438 0.749 1.00 0.00 C ATOM 283 O GLY A 22 6.794 5.874 0.528 1.00 0.00 O ATOM 0 H GLY A 22 3.813 8.022 1.763 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.356 8.308 -0.225 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.648 8.356 0.959 1.00 0.00 H new ATOM 287 N LEU A 23 4.578 5.777 0.976 1.00 0.00 N ATOM 288 CA LEU A 23 4.515 4.310 0.984 1.00 0.00 C ATOM 289 C LEU A 23 4.203 3.759 -0.409 1.00 0.00 C ATOM 290 O LEU A 23 3.620 4.454 -1.248 1.00 0.00 O ATOM 291 CB LEU A 23 3.440 3.808 1.978 1.00 0.00 C ATOM 292 CG LEU A 23 3.801 3.760 3.487 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.927 2.773 3.773 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.155 5.137 4.030 1.00 0.00 C ATOM 0 H LEU A 23 3.685 6.235 1.156 1.00 0.00 H new ATOM 0 HA LEU A 23 5.495 3.950 1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.561 4.443 1.866 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.148 2.803 1.673 1.00 0.00 H new ATOM 0 HG LEU A 23 2.907 3.411 4.004 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.147 2.772 4.841 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.622 1.773 3.464 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.818 3.067 3.219 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.401 5.058 5.089 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.013 5.533 3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.305 5.807 3.904 1.00 0.00 H new ATOM 306 N THR A 24 4.599 2.502 -0.633 1.00 0.00 N ATOM 307 CA THR A 24 4.373 1.813 -1.906 1.00 0.00 C ATOM 308 C THR A 24 4.057 0.333 -1.661 1.00 0.00 C ATOM 309 O THR A 24 4.792 -0.346 -0.942 1.00 0.00 O ATOM 310 CB THR A 24 5.594 1.959 -2.871 1.00 0.00 C ATOM 311 OG1 THR A 24 5.344 1.262 -4.100 1.00 0.00 O ATOM 312 CG2 THR A 24 6.898 1.443 -2.251 1.00 0.00 C ATOM 0 H THR A 24 5.084 1.935 0.062 1.00 0.00 H new ATOM 0 HA THR A 24 3.517 2.284 -2.389 1.00 0.00 H new ATOM 0 HB THR A 24 5.716 3.025 -3.063 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.115 1.363 -4.696 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.714 1.568 -2.963 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.118 2.007 -1.345 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.790 0.387 -2.004 1.00 0.00 H new ATOM 320 N CYS A 25 2.967 -0.154 -2.267 1.00 0.00 N ATOM 321 CA CYS A 25 2.556 -1.553 -2.118 1.00 0.00 C ATOM 322 C CYS A 25 3.282 -2.444 -3.127 1.00 0.00 C ATOM 323 O CYS A 25 3.218 -2.206 -4.338 1.00 0.00 O ATOM 324 CB CYS A 25 1.042 -1.683 -2.284 1.00 0.00 C ATOM 325 SG CYS A 25 0.171 -2.172 -0.759 1.00 0.00 S ATOM 0 H CYS A 25 2.355 0.401 -2.865 1.00 0.00 H new ATOM 0 HA CYS A 25 2.827 -1.884 -1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.641 -0.730 -2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.833 -2.418 -3.061 1.00 0.00 H new ATOM 330 N ILE A 26 3.974 -3.465 -2.610 1.00 0.00 N ATOM 331 CA ILE A 26 4.741 -4.389 -3.447 1.00 0.00 C ATOM 332 C ILE A 26 4.289 -5.844 -3.225 1.00 0.00 C ATOM 333 O ILE A 26 4.372 -6.349 -2.102 1.00 0.00 O ATOM 334 CB ILE A 26 6.277 -4.255 -3.174 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.745 -2.772 -3.263 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.100 -5.148 -4.112 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.567 -2.094 -4.624 1.00 0.00 C ATOM 0 H ILE A 26 4.017 -3.671 -1.612 1.00 0.00 H new ATOM 0 HA ILE A 26 4.550 -4.123 -4.487 1.00 0.00 H new ATOM 0 HB ILE A 26 6.451 -4.599 -2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.200 -2.194 -2.517 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.800 -2.727 -2.992 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.161 -5.027 -3.892 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.815 -6.190 -3.965 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.909 -4.862 -5.146 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.926 -1.066 -4.568 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.136 -2.637 -5.378 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.511 -2.095 -4.896 1.00 0.00 H new ATOM 349 N PRO A 27 3.805 -6.545 -4.300 1.00 0.00 N ATOM 350 CA PRO A 27 3.687 -5.990 -5.673 1.00 0.00 C ATOM 351 C PRO A 27 2.536 -4.980 -5.820 1.00 0.00 C ATOM 352 O PRO A 27 2.625 -4.038 -6.614 1.00 0.00 O ATOM 353 CB PRO A 27 3.428 -7.228 -6.528 1.00 0.00 C ATOM 354 CG PRO A 27 2.779 -8.212 -5.615 1.00 0.00 C ATOM 355 CD PRO A 27 3.357 -7.958 -4.247 1.00 0.00 C ATOM 0 HA PRO A 27 4.577 -5.429 -5.958 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.783 -6.993 -7.374 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.357 -7.625 -6.936 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.697 -8.084 -5.610 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.978 -9.234 -5.938 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.613 -8.111 -3.465 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.187 -8.632 -4.034 1.00 0.00 H new ATOM 363 N GLY A 28 1.469 -5.199 -5.045 1.00 0.00 N ATOM 364 CA GLY A 28 0.313 -4.315 -5.070 1.00 0.00 C ATOM 365 C GLY A 28 -0.850 -4.847 -5.889 1.00 0.00 C ATOM 366 O GLY A 28 -1.992 -4.464 -5.636 1.00 0.00 O ATOM 0 H GLY A 28 1.388 -5.981 -4.396 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.024 -4.144 -4.047 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.616 -3.348 -5.472 1.00 0.00 H new ATOM 370 N ASN A 29 -0.564 -5.722 -6.862 1.00 0.00 N ATOM 371 CA ASN A 29 -1.606 -6.303 -7.717 1.00 0.00 C ATOM 372 C ASN A 29 -1.743 -7.820 -7.471 1.00 0.00 C ATOM 373 O ASN A 29 -0.814 -8.572 -7.791 1.00 0.00 O ATOM 374 CB ASN A 29 -1.296 -6.039 -9.198 1.00 0.00 C ATOM 375 CG ASN A 29 -1.428 -4.576 -9.579 1.00 0.00 C ATOM 376 OD1 ASN A 29 -0.466 -3.812 -9.497 1.00 0.00 O ATOM 377 ND2 ASN A 29 -2.624 -4.179 -9.998 1.00 0.00 N ATOM 0 H ASN A 29 0.380 -6.043 -7.076 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.552 -5.825 -7.462 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.283 -6.376 -9.417 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.970 -6.632 -9.816 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.773 -3.207 -10.268 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.394 -4.846 -10.050 1.00 0.00 H new ATOM 384 N PRO A 30 -2.888 -8.309 -6.884 1.00 0.00 N ATOM 385 CA PRO A 30 -4.047 -7.479 -6.446 1.00 0.00 C ATOM 386 C PRO A 30 -3.737 -6.602 -5.224 1.00 0.00 C ATOM 387 O PRO A 30 -4.374 -5.564 -5.022 1.00 0.00 O ATOM 388 CB PRO A 30 -5.116 -8.521 -6.095 1.00 0.00 C ATOM 389 CG PRO A 30 -4.366 -9.766 -5.766 1.00 0.00 C ATOM 390 CD PRO A 30 -3.134 -9.749 -6.627 1.00 0.00 C ATOM 0 HA PRO A 30 -4.346 -6.774 -7.221 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.721 -8.193 -5.250 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.796 -8.682 -6.931 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.102 -9.795 -4.709 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.971 -10.650 -5.968 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.288 -10.213 -6.120 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.290 -10.298 -7.556 1.00 0.00 H new ATOM 398 N ASP A 31 -2.754 -7.037 -4.420 1.00 0.00 N ATOM 399 CA ASP A 31 -2.323 -6.304 -3.220 1.00 0.00 C ATOM 400 C ASP A 31 -0.862 -6.612 -2.890 1.00 0.00 C ATOM 401 O ASP A 31 -0.366 -7.701 -3.194 1.00 0.00 O ATOM 402 CB ASP A 31 -3.223 -6.619 -2.002 1.00 0.00 C ATOM 403 CG ASP A 31 -3.402 -8.110 -1.737 1.00 0.00 C ATOM 404 OD1 ASP A 31 -2.589 -8.681 -0.979 1.00 0.00 O ATOM 405 OD2 ASP A 31 -4.355 -8.701 -2.288 1.00 0.00 O ATOM 0 H ASP A 31 -2.238 -7.902 -4.582 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.418 -5.241 -3.440 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.795 -6.151 -1.115 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.203 -6.168 -2.160 1.00 0.00 H new ATOM 410 N GLY A 32 -0.189 -5.642 -2.265 1.00 0.00 N ATOM 411 CA GLY A 32 1.208 -5.803 -1.891 1.00 0.00 C ATOM 412 C GLY A 32 1.514 -5.215 -0.528 1.00 0.00 C ATOM 413 O GLY A 32 0.599 -4.866 0.220 1.00 0.00 O ATOM 0 H GLY A 32 -0.593 -4.741 -2.010 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.461 -6.863 -1.891 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.839 -5.324 -2.640 1.00 0.00 H new ATOM 417 N THR A 33 2.808 -5.104 -0.210 1.00 0.00 N ATOM 418 CA THR A 33 3.251 -4.556 1.070 1.00 0.00 C ATOM 419 C THR A 33 3.646 -3.096 0.941 1.00 0.00 C ATOM 420 O THR A 33 4.362 -2.716 0.012 1.00 0.00 O ATOM 421 CB THR A 33 4.434 -5.351 1.655 1.00 0.00 C ATOM 422 OG1 THR A 33 5.231 -5.916 0.606 1.00 0.00 O ATOM 423 CG2 THR A 33 3.938 -6.451 2.580 1.00 0.00 C ATOM 0 H THR A 33 3.568 -5.389 -0.827 1.00 0.00 H new ATOM 0 HA THR A 33 2.403 -4.639 1.750 1.00 0.00 H new ATOM 0 HB THR A 33 5.051 -4.662 2.232 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.879 -6.543 0.989 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.790 -7.000 2.982 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.371 -6.009 3.400 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.297 -7.134 2.022 1.00 0.00 H new ATOM 431 N CYS A 34 3.175 -2.288 1.898 1.00 0.00 N ATOM 432 CA CYS A 34 3.453 -0.852 1.925 1.00 0.00 C ATOM 433 C CYS A 34 4.839 -0.564 2.508 1.00 0.00 C ATOM 434 O CYS A 34 5.074 -0.722 3.714 1.00 0.00 O ATOM 435 CB CYS A 34 2.368 -0.121 2.726 1.00 0.00 C ATOM 436 SG CYS A 34 0.745 -0.050 1.897 1.00 0.00 S ATOM 0 H CYS A 34 2.593 -2.612 2.671 1.00 0.00 H new ATOM 0 HA CYS A 34 3.444 -0.484 0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.249 -0.615 3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.705 0.896 2.928 1.00 0.00 H new ATOM 441 N TYR A 35 5.751 -0.165 1.621 1.00 0.00 N ATOM 442 CA TYR A 35 7.126 0.161 1.993 1.00 0.00 C ATOM 443 C TYR A 35 7.394 1.645 1.812 1.00 0.00 C ATOM 444 O TYR A 35 6.832 2.278 0.915 1.00 0.00 O ATOM 445 CB TYR A 35 8.119 -0.652 1.155 1.00 0.00 C ATOM 446 CG TYR A 35 8.254 -2.093 1.595 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.949 -2.421 2.754 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.689 -3.125 0.854 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.074 -3.730 3.163 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.812 -4.440 1.258 1.00 0.00 C ATOM 451 CZ TYR A 35 8.504 -4.738 2.414 1.00 0.00 C ATOM 452 OH TYR A 35 8.628 -6.047 2.820 1.00 0.00 O ATOM 0 H TYR A 35 5.557 -0.059 0.625 1.00 0.00 H new ATOM 0 HA TYR A 35 7.259 -0.094 3.044 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.804 -0.629 0.112 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.097 -0.174 1.203 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.398 -1.636 3.344 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.146 -2.895 -0.051 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.616 -3.966 4.067 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.369 -5.231 0.672 1.00 0.00 H new ATOM 0 HH TYR A 35 8.169 -6.632 2.182 1.00 0.00 H new ATOM 462 N TYR A 36 8.264 2.196 2.668 1.00 0.00 N ATOM 463 CA TYR A 36 8.612 3.620 2.611 1.00 0.00 C ATOM 464 C TYR A 36 9.606 3.900 1.487 1.00 0.00 C ATOM 465 O TYR A 36 10.642 3.236 1.381 1.00 0.00 O ATOM 466 CB TYR A 36 9.186 4.097 3.948 1.00 0.00 C ATOM 467 CG TYR A 36 8.201 4.892 4.786 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.846 6.192 4.435 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.632 4.345 5.929 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.952 6.918 5.199 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.739 5.066 6.698 1.00 0.00 C ATOM 472 CZ TYR A 36 6.402 6.352 6.329 1.00 0.00 C ATOM 473 OH TYR A 36 5.514 7.072 7.093 1.00 0.00 O ATOM 0 H TYR A 36 8.739 1.677 3.407 1.00 0.00 H new ATOM 0 HA TYR A 36 7.695 4.173 2.407 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.520 3.231 4.520 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.066 4.711 3.757 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.276 6.640 3.552 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.892 3.339 6.222 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.685 7.924 4.912 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.307 4.625 7.584 1.00 0.00 H new ATOM 0 HH TYR A 36 5.220 6.527 7.853 1.00 0.00 H new ATOM 483 N LEU A 37 9.270 4.891 0.656 1.00 0.00 N ATOM 484 CA LEU A 37 10.100 5.277 -0.482 1.00 0.00 C ATOM 485 C LEU A 37 11.150 6.317 -0.082 1.00 0.00 C ATOM 486 O LEU A 37 10.759 7.414 0.376 1.00 0.00 O ATOM 487 CB LEU A 37 9.216 5.820 -1.614 1.00 0.00 C ATOM 488 CG LEU A 37 9.611 5.380 -3.028 1.00 0.00 C ATOM 489 CD1 LEU A 37 8.982 4.034 -3.373 1.00 0.00 C ATOM 490 CD2 LEU A 37 9.204 6.435 -4.045 1.00 0.00 C ATOM 491 OXT LEU A 37 12.355 6.024 -0.230 1.00 0.00 O ATOM 0 H LEU A 37 8.419 5.444 0.755 1.00 0.00 H new ATOM 0 HA LEU A 37 10.629 4.390 -0.832 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.188 5.509 -1.429 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.232 6.909 -1.573 1.00 0.00 H new ATOM 0 HG LEU A 37 10.695 5.266 -3.060 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.277 3.742 -4.381 1.00 0.00 H new ATOM 0 HD12 LEU A 37 9.323 3.280 -2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.896 4.116 -3.322 1.00 0.00 H new ATOM 0 HD21 LEU A 37 9.492 6.107 -5.044 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.124 6.579 -4.007 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.704 7.375 -3.814 1.00 0.00 H new