USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 229 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 33 LYS NZ :NH3+ 153:sc= -22.5! (180deg=-25.4!) USER MOD Set 1.2: A 34 ASN :FLIP amide:sc= -0.0524 F(o=-23,f=-23) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.834 F(o=-2.6!,f=-0.83) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.0031) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.322 F(o=-1.2,f=-0.32) USER MOD Single : A 36 LYS NZ :NH3+ 151:sc= 0.794 (180deg=-0.407!) USER MOD ----------------------------------------------------------------- ATOM 41 N LEU A 14 -5.235 17.212 -1.637 1.00 0.00 N ATOM 42 CA LEU A 14 -5.551 16.662 -0.322 1.00 0.00 C ATOM 43 C LEU A 14 -6.142 15.256 -0.431 1.00 0.00 C ATOM 44 O LEU A 14 -5.470 14.275 -0.116 1.00 0.00 O ATOM 45 CB LEU A 14 -6.512 17.590 0.431 1.00 0.00 C ATOM 46 CG LEU A 14 -5.863 18.830 1.049 1.00 0.00 C ATOM 47 CD1 LEU A 14 -6.923 19.846 1.443 1.00 0.00 C ATOM 48 CD2 LEU A 14 -5.022 18.446 2.253 1.00 0.00 C ATOM 0 HA LEU A 14 -4.620 16.589 0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.295 17.912 -0.256 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.998 17.020 1.223 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.210 19.284 0.303 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.443 20.721 1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.487 20.145 0.559 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.600 19.401 2.172 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.568 19.340 2.680 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.654 17.968 3.001 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.239 17.754 1.944 1.00 0.00 H new ATOM 60 N LEU A 15 -7.396 15.161 -0.880 1.00 0.00 N ATOM 61 CA LEU A 15 -8.061 13.864 -1.029 1.00 0.00 C ATOM 62 C LEU A 15 -7.168 12.882 -1.788 1.00 0.00 C ATOM 63 O LEU A 15 -6.868 11.794 -1.296 1.00 0.00 O ATOM 64 CB LEU A 15 -9.405 14.029 -1.751 1.00 0.00 C ATOM 65 CG LEU A 15 -10.509 13.074 -1.291 1.00 0.00 C ATOM 66 CD1 LEU A 15 -11.758 13.849 -0.905 1.00 0.00 C ATOM 67 CD2 LEU A 15 -10.830 12.065 -2.381 1.00 0.00 C ATOM 0 H LEU A 15 -7.969 15.962 -1.145 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.247 13.461 -0.034 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.751 15.053 -1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -9.246 13.888 -2.820 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.151 12.535 -0.414 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -12.532 13.153 -0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -11.523 14.536 -0.092 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.116 14.414 -1.765 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -11.617 11.394 -2.036 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -11.167 12.590 -3.275 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.937 11.486 -2.615 1.00 0.00 H new ATOM 79 N ARG A 16 -6.728 13.284 -2.981 1.00 0.00 N ATOM 80 CA ARG A 16 -5.855 12.444 -3.797 1.00 0.00 C ATOM 81 C ARG A 16 -4.507 12.216 -3.114 1.00 0.00 C ATOM 82 O ARG A 16 -3.929 11.134 -3.229 1.00 0.00 O ATOM 83 CB ARG A 16 -5.682 13.045 -5.188 1.00 0.00 C ATOM 84 CG ARG A 16 -4.796 14.273 -5.244 1.00 0.00 C ATOM 85 CD ARG A 16 -4.720 14.796 -6.663 1.00 0.00 C ATOM 86 NE ARG A 16 -4.171 13.791 -7.575 1.00 0.00 N ATOM 87 CZ ARG A 16 -4.007 13.968 -8.881 1.00 0.00 C ATOM 88 NH1 ARG A 16 -4.371 15.099 -9.455 1.00 0.00 N ATOM 89 NH2 ARG A 16 -3.486 13.003 -9.613 1.00 0.00 N ATOM 0 H ARG A 16 -6.962 14.183 -3.401 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.328 11.468 -3.908 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.266 12.284 -5.848 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.665 13.305 -5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.190 15.046 -4.584 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.797 14.027 -4.885 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.715 15.088 -6.998 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.099 15.691 -6.689 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.895 12.892 -7.180 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.782 15.846 -8.895 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.241 15.226 -10.459 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.210 12.124 -9.176 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.359 13.136 -10.616 1.00 0.00 H new ATOM 103 N GLU A 17 -4.028 13.214 -2.365 1.00 0.00 N ATOM 104 CA GLU A 17 -2.775 13.076 -1.635 1.00 0.00 C ATOM 105 C GLU A 17 -2.928 11.971 -0.595 1.00 0.00 C ATOM 106 O GLU A 17 -2.045 11.129 -0.428 1.00 0.00 O ATOM 107 CB GLU A 17 -2.395 14.405 -0.976 1.00 0.00 C ATOM 108 CG GLU A 17 -0.985 14.872 -1.312 1.00 0.00 C ATOM 109 CD GLU A 17 -0.817 16.372 -1.176 1.00 0.00 C ATOM 110 OE1 GLU A 17 -0.868 16.873 -0.037 1.00 0.00 O ATOM 111 OE2 GLU A 17 -0.632 17.046 -2.214 1.00 0.00 O ATOM 0 H GLU A 17 -4.488 14.117 -2.252 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.973 12.808 -2.323 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.106 15.171 -1.286 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.487 14.304 0.105 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.274 14.370 -0.655 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.742 14.574 -2.332 1.00 0.00 H new ATOM 118 N VAL A 18 -4.093 11.947 0.056 1.00 0.00 N ATOM 119 CA VAL A 18 -4.402 10.909 1.032 1.00 0.00 C ATOM 120 C VAL A 18 -4.576 9.582 0.303 1.00 0.00 C ATOM 121 O VAL A 18 -4.062 8.547 0.737 1.00 0.00 O ATOM 122 CB VAL A 18 -5.671 11.235 1.839 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.079 10.056 2.714 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.462 12.481 2.685 1.00 0.00 C ATOM 0 H VAL A 18 -4.834 12.635 -0.077 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.576 10.849 1.740 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.479 11.428 1.134 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.978 10.312 3.274 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.278 9.188 2.085 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.273 9.823 3.410 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.370 12.695 3.248 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.636 12.316 3.377 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.229 13.326 2.037 1.00 0.00 H new ATOM 134 N LEU A 19 -5.265 9.633 -0.842 1.00 0.00 N ATOM 135 CA LEU A 19 -5.455 8.444 -1.666 1.00 0.00 C ATOM 136 C LEU A 19 -4.093 7.887 -2.069 1.00 0.00 C ATOM 137 O LEU A 19 -3.907 6.672 -2.151 1.00 0.00 O ATOM 138 CB LEU A 19 -6.276 8.768 -2.923 1.00 0.00 C ATOM 139 CG LEU A 19 -7.705 9.261 -2.678 1.00 0.00 C ATOM 140 CD1 LEU A 19 -8.157 10.175 -3.804 1.00 0.00 C ATOM 141 CD2 LEU A 19 -8.656 8.091 -2.551 1.00 0.00 C ATOM 0 H LEU A 19 -5.696 10.480 -1.213 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.003 7.702 -1.085 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.743 9.527 -3.496 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.322 7.874 -3.544 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.713 9.824 -1.745 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.175 10.514 -3.611 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.492 11.037 -3.862 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.129 9.631 -4.748 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.667 8.461 -2.377 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.637 7.505 -3.470 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.351 7.463 -1.714 1.00 0.00 H new ATOM 153 N GLU A 20 -3.139 8.792 -2.288 1.00 0.00 N ATOM 154 CA GLU A 20 -1.784 8.418 -2.648 1.00 0.00 C ATOM 155 C GLU A 20 -1.035 7.924 -1.412 1.00 0.00 C ATOM 156 O GLU A 20 -0.139 7.087 -1.510 1.00 0.00 O ATOM 157 CB GLU A 20 -1.066 9.613 -3.277 1.00 0.00 C ATOM 158 CG GLU A 20 -0.767 9.434 -4.759 1.00 0.00 C ATOM 159 CD GLU A 20 0.580 8.791 -5.018 1.00 0.00 C ATOM 160 OE1 GLU A 20 0.698 7.563 -4.820 1.00 0.00 O ATOM 161 OE2 GLU A 20 1.512 9.515 -5.430 1.00 0.00 O ATOM 0 H GLU A 20 -3.289 9.799 -2.220 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.813 7.609 -3.378 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.678 10.505 -3.144 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.131 9.786 -2.745 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.548 8.822 -5.210 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.800 10.406 -5.251 1.00 0.00 H new ATOM 187 N ALA A 22 -2.524 6.252 1.036 1.00 0.00 N ATOM 188 CA ALA A 22 -3.035 4.901 1.220 1.00 0.00 C ATOM 189 C ALA A 22 -2.442 3.997 0.141 1.00 0.00 C ATOM 190 O ALA A 22 -2.076 2.849 0.403 1.00 0.00 O ATOM 191 CB ALA A 22 -4.557 4.890 1.166 1.00 0.00 C ATOM 0 HA ALA A 22 -2.741 4.529 2.202 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.919 3.871 1.306 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.954 5.527 1.956 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.889 5.263 0.197 1.00 0.00 H new ATOM 197 N ARG A 23 -2.317 4.550 -1.069 1.00 0.00 N ATOM 198 CA ARG A 23 -1.733 3.832 -2.192 1.00 0.00 C ATOM 199 C ARG A 23 -0.247 3.601 -1.940 1.00 0.00 C ATOM 200 O ARG A 23 0.355 4.270 -1.098 1.00 0.00 O ATOM 201 CB ARG A 23 -1.931 4.635 -3.480 1.00 0.00 C ATOM 202 CG ARG A 23 -2.131 3.777 -4.722 1.00 0.00 C ATOM 203 CD ARG A 23 -3.463 3.039 -4.690 1.00 0.00 C ATOM 204 NE ARG A 23 -4.580 3.933 -4.360 1.00 0.00 N ATOM 205 CZ ARG A 23 -5.816 3.527 -4.107 1.00 0.00 C ATOM 206 NH1 ARG A 23 -6.120 2.245 -4.146 1.00 0.00 N ATOM 207 NH2 ARG A 23 -6.750 4.410 -3.813 1.00 0.00 N ATOM 0 H ARG A 23 -2.616 5.500 -1.291 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.228 2.867 -2.298 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.795 5.288 -3.359 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.064 5.278 -3.631 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.086 4.407 -5.610 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.317 3.056 -4.801 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.644 2.576 -5.660 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.414 2.234 -3.956 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.392 4.935 -4.323 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.402 1.557 -4.372 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.074 1.941 -3.950 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.521 5.403 -3.781 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.702 4.100 -3.618 1.00 0.00 H new ATOM 221 N ALA A 24 0.344 2.646 -2.654 1.00 0.00 N ATOM 222 CA ALA A 24 1.764 2.331 -2.482 1.00 0.00 C ATOM 223 C ALA A 24 2.021 1.716 -1.101 1.00 0.00 C ATOM 224 O ALA A 24 2.442 0.564 -0.997 1.00 0.00 O ATOM 225 CB ALA A 24 2.613 3.584 -2.690 1.00 0.00 C ATOM 0 H ALA A 24 -0.133 2.078 -3.354 1.00 0.00 H new ATOM 0 HA ALA A 24 2.050 1.595 -3.233 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.666 3.336 -2.559 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.453 3.969 -3.697 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.326 4.343 -1.962 1.00 0.00 H new ATOM 231 N GLU A 25 1.736 2.485 -0.050 1.00 0.00 N ATOM 232 CA GLU A 25 1.911 2.027 1.331 1.00 0.00 C ATOM 233 C GLU A 25 1.148 0.725 1.578 1.00 0.00 C ATOM 234 O GLU A 25 1.706 -0.244 2.101 1.00 0.00 O ATOM 235 CB GLU A 25 1.429 3.107 2.306 1.00 0.00 C ATOM 236 CG GLU A 25 2.211 3.153 3.611 1.00 0.00 C ATOM 237 CD GLU A 25 2.066 4.480 4.329 1.00 0.00 C ATOM 238 OE1 GLU A 25 2.840 5.409 4.018 1.00 0.00 O ATOM 239 OE2 GLU A 25 1.180 4.591 5.204 1.00 0.00 O ATOM 0 H GLU A 25 1.379 3.437 -0.129 1.00 0.00 H new ATOM 0 HA GLU A 25 2.972 1.839 1.496 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.497 4.079 1.818 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.376 2.936 2.531 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.868 2.351 4.265 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.265 2.968 3.406 1.00 0.00 H new ATOM 246 N GLN A 26 -0.130 0.710 1.186 1.00 0.00 N ATOM 247 CA GLN A 26 -0.983 -0.473 1.356 1.00 0.00 C ATOM 248 C GLN A 26 -0.407 -1.716 0.655 1.00 0.00 C ATOM 249 O GLN A 26 -0.835 -2.834 0.936 1.00 0.00 O ATOM 250 CB GLN A 26 -2.400 -0.185 0.841 1.00 0.00 C ATOM 251 CG GLN A 26 -2.462 0.230 -0.626 1.00 0.00 C ATOM 252 CD GLN A 26 -2.798 -0.923 -1.552 1.00 0.00 C ATOM 253 OE1 GLN A 26 -1.805 -1.400 -2.286 1.00 0.00 O flip ATOM 254 NE2 GLN A 26 -3.938 -1.372 -1.613 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.598 1.504 0.748 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.021 -0.691 2.423 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -3.013 -1.075 0.981 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.842 0.605 1.449 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.209 1.015 -0.745 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.503 0.657 -0.919 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.674 -0.975 -1.029 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.149 -2.142 -2.247 1.00 0.00 H new ATOM 263 N LEU A 27 0.557 -1.522 -0.251 1.00 0.00 N ATOM 264 CA LEU A 27 1.170 -2.637 -0.970 1.00 0.00 C ATOM 265 C LEU A 27 2.644 -2.788 -0.602 1.00 0.00 C ATOM 266 O LEU A 27 3.098 -3.893 -0.328 1.00 0.00 O ATOM 267 CB LEU A 27 1.009 -2.442 -2.482 1.00 0.00 C ATOM 268 CG LEU A 27 1.973 -3.236 -3.361 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.772 -4.726 -3.154 1.00 0.00 C ATOM 270 CD2 LEU A 27 1.774 -2.867 -4.822 1.00 0.00 C ATOM 0 H LEU A 27 0.927 -0.605 -0.501 1.00 0.00 H new ATOM 0 HA LEU A 27 0.659 -3.554 -0.676 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.010 -2.712 -2.758 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.130 -1.383 -2.708 1.00 0.00 H new ATOM 0 HG LEU A 27 2.995 -2.986 -3.076 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.466 -5.278 -3.787 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.956 -4.976 -2.109 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.749 -4.995 -3.417 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.467 -3.439 -5.439 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.750 -3.095 -5.119 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.962 -1.802 -4.957 1.00 0.00 H new ATOM 282 N ALA A 28 3.387 -1.682 -0.579 1.00 0.00 N ATOM 283 CA ALA A 28 4.802 -1.735 -0.215 1.00 0.00 C ATOM 284 C ALA A 28 4.976 -2.495 1.098 1.00 0.00 C ATOM 285 O ALA A 28 5.913 -3.282 1.257 1.00 0.00 O ATOM 286 CB ALA A 28 5.383 -0.328 -0.116 1.00 0.00 C ATOM 0 H ALA A 28 3.039 -0.750 -0.805 1.00 0.00 H new ATOM 0 HA ALA A 28 5.348 -2.267 -0.995 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.437 -0.388 0.156 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.284 0.175 -1.078 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.843 0.236 0.645 1.00 0.00 H new ATOM 292 N GLN A 29 4.037 -2.282 2.022 1.00 0.00 N ATOM 293 CA GLN A 29 4.052 -2.970 3.306 1.00 0.00 C ATOM 294 C GLN A 29 3.452 -4.370 3.161 1.00 0.00 C ATOM 295 O GLN A 29 3.916 -5.325 3.786 1.00 0.00 O ATOM 296 CB GLN A 29 3.271 -2.162 4.343 1.00 0.00 C ATOM 297 CG GLN A 29 3.915 -0.824 4.669 1.00 0.00 C ATOM 298 CD GLN A 29 5.084 -0.957 5.618 1.00 0.00 C ATOM 299 OE1 GLN A 29 4.934 -1.412 6.748 1.00 0.00 O ATOM 300 NE2 GLN A 29 6.260 -0.562 5.165 1.00 0.00 N ATOM 0 H GLN A 29 3.257 -1.636 1.901 1.00 0.00 H new ATOM 0 HA GLN A 29 5.084 -3.067 3.643 1.00 0.00 H new ATOM 0 HB2 GLN A 29 2.260 -1.991 3.974 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.182 -2.747 5.258 1.00 0.00 H new ATOM 0 HG2 GLN A 29 4.253 -0.353 3.746 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.168 -0.163 5.109 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.343 -0.189 4.219 1.00 0.00 H new ATOM 0 HE22 GLN A 29 7.085 -0.630 5.761 1.00 0.00 H new ATOM 309 N GLU A 30 2.425 -4.484 2.316 1.00 0.00 N ATOM 310 CA GLU A 30 1.759 -5.760 2.067 1.00 0.00 C ATOM 311 C GLU A 30 2.639 -6.706 1.260 1.00 0.00 C ATOM 312 O GLU A 30 2.632 -7.907 1.493 1.00 0.00 O ATOM 313 CB GLU A 30 0.441 -5.537 1.341 1.00 0.00 C ATOM 314 CG GLU A 30 -0.581 -6.630 1.581 1.00 0.00 C ATOM 315 CD GLU A 30 -0.550 -7.748 0.544 1.00 0.00 C ATOM 316 OE1 GLU A 30 0.169 -7.668 -0.452 1.00 0.00 O ATOM 0 H GLU A 30 2.036 -3.701 1.790 1.00 0.00 H new ATOM 0 HA GLU A 30 1.566 -6.222 3.035 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.020 -4.583 1.657 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.634 -5.462 0.271 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.413 -7.060 2.568 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.576 -6.186 1.592 1.00 0.00 H new ATOM 323 N ALA A 31 3.399 -6.182 0.316 1.00 0.00 N ATOM 324 CA ALA A 31 4.271 -7.031 -0.481 1.00 0.00 C ATOM 325 C ALA A 31 5.285 -7.734 0.417 1.00 0.00 C ATOM 326 O ALA A 31 5.615 -8.900 0.200 1.00 0.00 O ATOM 327 CB ALA A 31 4.950 -6.224 -1.578 1.00 0.00 C ATOM 0 H ALA A 31 3.432 -5.189 0.083 1.00 0.00 H new ATOM 0 HA ALA A 31 3.670 -7.798 -0.969 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.598 -6.877 -2.163 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.193 -5.786 -2.229 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.546 -5.429 -1.129 1.00 0.00 H new ATOM 333 N HIS A 32 5.744 -7.033 1.452 1.00 0.00 N ATOM 334 CA HIS A 32 6.687 -7.606 2.407 1.00 0.00 C ATOM 335 C HIS A 32 6.004 -8.677 3.274 1.00 0.00 C ATOM 336 O HIS A 32 6.678 -9.560 3.822 1.00 0.00 O ATOM 337 CB HIS A 32 7.290 -6.490 3.280 1.00 0.00 C ATOM 338 CG HIS A 32 7.653 -6.918 4.671 1.00 0.00 C ATOM 339 ND1 HIS A 32 6.872 -7.209 5.736 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 8.954 -7.092 5.092 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 7.705 -7.554 6.772 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 8.957 -7.476 6.357 1.00 0.00 N flip ATOM 0 H HIS A 32 5.478 -6.068 1.650 1.00 0.00 H new ATOM 0 HA HIS A 32 7.493 -8.092 1.857 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.182 -6.103 2.788 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.577 -5.668 3.341 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.833 -6.939 4.484 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.388 -7.842 7.764 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.785 -7.678 6.917 1.00 0.00 H new ATOM 351 N LYS A 33 4.667 -8.613 3.377 1.00 0.00 N ATOM 352 CA LYS A 33 3.909 -9.598 4.162 1.00 0.00 C ATOM 353 C LYS A 33 3.287 -10.649 3.245 1.00 0.00 C ATOM 354 O LYS A 33 3.256 -11.835 3.580 1.00 0.00 O ATOM 355 CB LYS A 33 2.833 -8.928 5.047 1.00 0.00 C ATOM 356 CG LYS A 33 1.928 -7.940 4.345 1.00 0.00 C ATOM 357 CD LYS A 33 0.455 -8.263 4.581 1.00 0.00 C ATOM 358 CE LYS A 33 -0.044 -9.364 3.650 1.00 0.00 C ATOM 359 NZ LYS A 33 0.197 -9.045 2.246 1.00 0.00 N ATOM 0 H LYS A 33 4.094 -7.897 2.931 1.00 0.00 H new ATOM 0 HA LYS A 33 4.611 -10.094 4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.214 -9.709 5.489 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.333 -8.415 5.869 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.142 -6.932 4.702 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.137 -7.951 3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.313 -8.572 5.617 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.142 -7.363 4.432 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.453 -10.302 3.899 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.111 -9.517 3.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.285 -9.926 1.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.598 -8.486 1.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.076 -8.496 2.161 1.00 0.00 H new ATOM 371 N ASN A 34 2.820 -10.217 2.076 1.00 0.00 N ATOM 372 CA ASN A 34 2.229 -11.123 1.102 1.00 0.00 C ATOM 373 C ASN A 34 3.247 -12.152 0.650 1.00 0.00 C ATOM 374 O ASN A 34 2.962 -13.350 0.624 1.00 0.00 O ATOM 375 CB ASN A 34 1.707 -10.351 -0.112 1.00 0.00 C ATOM 376 CG ASN A 34 0.626 -11.108 -0.855 1.00 0.00 C ATOM 377 OD1 ASN A 34 -0.392 -11.545 -0.135 1.00 0.00 O flip ATOM 378 ND2 ASN A 34 0.711 -11.303 -2.064 1.00 0.00 N flip ATOM 0 H ASN A 34 2.841 -9.240 1.782 1.00 0.00 H new ATOM 0 HA ASN A 34 1.393 -11.632 1.581 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.314 -9.388 0.214 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.534 -10.144 -0.791 1.00 0.00 H new ATOM 0 HD21 ASN A 34 1.514 -10.948 -2.583 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.022 -11.820 -2.550 1.00 0.00 H new ATOM 385 N ARG A 35 4.445 -11.680 0.303 1.00 0.00 N ATOM 386 CA ARG A 35 5.506 -12.578 -0.135 1.00 0.00 C ATOM 387 C ARG A 35 5.738 -13.689 0.891 1.00 0.00 C ATOM 388 O ARG A 35 6.109 -14.804 0.530 1.00 0.00 O ATOM 389 CB ARG A 35 6.802 -11.802 -0.390 1.00 0.00 C ATOM 390 CG ARG A 35 6.693 -10.792 -1.524 1.00 0.00 C ATOM 391 CD ARG A 35 7.164 -11.373 -2.848 1.00 0.00 C ATOM 392 NE ARG A 35 6.164 -12.273 -3.431 1.00 0.00 N ATOM 393 CZ ARG A 35 6.017 -12.502 -4.728 1.00 0.00 C ATOM 394 NH1 ARG A 35 6.807 -11.917 -5.611 1.00 0.00 N ATOM 395 NH2 ARG A 35 5.076 -13.327 -5.142 1.00 0.00 N ATOM 0 H ARG A 35 4.700 -10.693 0.317 1.00 0.00 H new ATOM 0 HA ARG A 35 5.192 -13.039 -1.071 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.090 -11.281 0.523 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.600 -12.508 -0.619 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.658 -10.464 -1.619 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.286 -9.910 -1.283 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.376 -10.563 -3.546 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.097 -11.915 -2.696 1.00 0.00 H new ATOM 0 HE ARG A 35 5.535 -12.759 -2.791 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.540 -11.281 -5.297 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.684 -12.101 -6.607 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.466 -13.785 -4.465 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.958 -13.507 -6.139 1.00 0.00 H new ATOM 409 N LYS A 36 5.493 -13.387 2.170 1.00 0.00 N ATOM 410 CA LYS A 36 5.655 -14.367 3.233 1.00 0.00 C ATOM 411 C LYS A 36 4.534 -15.386 3.184 1.00 0.00 C ATOM 412 O LYS A 36 4.781 -16.590 3.111 1.00 0.00 O ATOM 413 CB LYS A 36 5.680 -13.666 4.589 1.00 0.00 C ATOM 414 CG LYS A 36 6.602 -12.460 4.634 1.00 0.00 C ATOM 415 CD LYS A 36 7.799 -12.622 3.704 1.00 0.00 C ATOM 416 CE LYS A 36 9.034 -11.929 4.250 1.00 0.00 C ATOM 417 NZ LYS A 36 8.928 -10.443 4.146 1.00 0.00 N ATOM 0 H LYS A 36 5.182 -12.469 2.488 1.00 0.00 H new ATOM 0 HA LYS A 36 6.601 -14.889 3.091 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.669 -13.349 4.843 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.992 -14.380 5.352 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.044 -11.566 4.355 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.954 -12.310 5.655 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.009 -13.682 3.563 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.556 -12.212 2.724 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.178 -12.211 5.293 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.913 -12.270 3.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.480 -10.001 4.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.299 -10.132 3.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.931 -10.159 4.231 1.00 0.00 H new ATOM 431 N LEU A 37 3.299 -14.897 3.189 1.00 0.00 N ATOM 432 CA LEU A 37 2.135 -15.775 3.108 1.00 0.00 C ATOM 433 C LEU A 37 2.235 -16.685 1.879 1.00 0.00 C ATOM 434 O LEU A 37 1.662 -17.777 1.854 1.00 0.00 O ATOM 435 CB LEU A 37 0.844 -14.948 3.053 1.00 0.00 C ATOM 436 CG LEU A 37 0.599 -14.037 4.258 1.00 0.00 C ATOM 437 CD1 LEU A 37 -0.443 -12.982 3.928 1.00 0.00 C ATOM 438 CD2 LEU A 37 0.162 -14.854 5.462 1.00 0.00 C ATOM 0 H LEU A 37 3.077 -13.903 3.248 1.00 0.00 H new ATOM 0 HA LEU A 37 2.111 -16.399 4.001 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.863 -14.334 2.152 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.001 -15.630 2.956 1.00 0.00 H new ATOM 0 HG LEU A 37 1.534 -13.533 4.502 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.603 -12.344 4.797 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.094 -12.375 3.092 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.380 -13.468 3.657 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.008 -14.190 6.310 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.760 -15.385 5.226 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.940 -15.574 5.715 1.00 0.00 H new ATOM 469 N GLU A 39 4.976 -18.067 0.932 1.00 0.00 N ATOM 470 CA GLU A 39 5.939 -19.116 1.252 1.00 0.00 C ATOM 471 C GLU A 39 5.225 -20.301 1.908 1.00 0.00 C ATOM 472 O GLU A 39 5.659 -21.446 1.787 1.00 0.00 O ATOM 473 CB GLU A 39 7.036 -18.578 2.176 1.00 0.00 C ATOM 474 CG GLU A 39 8.440 -18.729 1.605 1.00 0.00 C ATOM 475 CD GLU A 39 9.527 -18.508 2.640 1.00 0.00 C ATOM 476 OE1 GLU A 39 9.965 -17.349 2.800 1.00 0.00 O ATOM 477 OE2 GLU A 39 9.942 -19.493 3.285 1.00 0.00 O ATOM 0 HA GLU A 39 6.406 -19.453 0.327 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.846 -17.524 2.377 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.983 -19.100 3.132 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.548 -19.727 1.180 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.573 -18.019 0.789 1.00 0.00 H new ATOM 484 N ILE A 40 4.120 -20.008 2.600 1.00 0.00 N ATOM 485 CA ILE A 40 3.331 -21.034 3.279 1.00 0.00 C ATOM 486 C ILE A 40 2.061 -21.400 2.497 1.00 0.00 C ATOM 487 O ILE A 40 1.571 -22.523 2.610 1.00 0.00 O ATOM 488 CB ILE A 40 2.932 -20.585 4.703 1.00 0.00 C ATOM 489 CG1 ILE A 40 4.121 -19.942 5.422 1.00 0.00 C ATOM 490 CG2 ILE A 40 2.408 -21.768 5.506 1.00 0.00 C ATOM 491 CD1 ILE A 40 3.752 -19.284 6.734 1.00 0.00 C ATOM 0 H ILE A 40 3.752 -19.062 2.704 1.00 0.00 H new ATOM 0 HA ILE A 40 3.969 -21.916 3.340 1.00 0.00 H new ATOM 0 HB ILE A 40 2.139 -19.842 4.616 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.878 -20.704 5.608 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.572 -19.198 4.766 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.131 -21.435 6.506 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.533 -22.187 5.008 1.00 0.00 H new ATOM 0 HG23 ILE A 40 3.184 -22.530 5.579 1.00 0.00 H new ATOM 0 HD11 ILE A 40 4.644 -18.850 7.187 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.018 -18.499 6.553 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.328 -20.029 7.408 1.00 0.00 H new ATOM 503 N ILE A 41 1.538 -20.452 1.704 1.00 0.00 N ATOM 504 CA ILE A 41 0.329 -20.671 0.902 1.00 0.00 C ATOM 505 C ILE A 41 -0.740 -21.464 1.675 1.00 0.00 C ATOM 506 O ILE A 41 -0.918 -22.670 1.490 1.00 0.00 O ATOM 507 CB ILE A 41 0.683 -21.378 -0.424 1.00 0.00 C ATOM 508 CG1 ILE A 41 1.406 -20.410 -1.364 1.00 0.00 C ATOM 509 CG2 ILE A 41 -0.557 -21.944 -1.110 1.00 0.00 C ATOM 510 CD1 ILE A 41 0.580 -19.201 -1.748 1.00 0.00 C ATOM 0 H ILE A 41 1.939 -19.520 1.602 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.097 -19.693 0.677 1.00 0.00 H new ATOM 0 HB ILE A 41 1.343 -22.212 -0.187 1.00 0.00 H new ATOM 0 HG12 ILE A 41 2.326 -20.073 -0.886 1.00 0.00 H new ATOM 0 HG13 ILE A 41 1.694 -20.944 -2.269 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.267 -22.434 -2.040 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.038 -22.669 -0.453 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.253 -21.134 -1.328 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.159 -18.562 -2.415 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.328 -19.527 -2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.314 -18.642 -0.851 1.00 0.00 H new