USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=2 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 Single : A 26 GLN :FLIP amide:sc= -0.809 F(o=-2.3!,f=-0.81) USER MOD Single : A 29 GLN : amide:sc= 1.2 K(o=1.2,f=-1.1) USER MOD Single : A 32 HIS : no HD1:sc= -2.73! C(o=-2.7!,f=-2.3!) USER MOD Single : A 33 LYS NZ :NH3+ 133:sc= -15.7! (180deg=-19.2!) USER MOD Single : A 34 ASN : amide:sc= -0.337 X(o=-0.34,f=-0.024) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 41 N LEU A 14 -5.420 17.604 -1.711 1.00 0.00 N ATOM 42 CA LEU A 14 -5.338 16.850 -0.463 1.00 0.00 C ATOM 43 C LEU A 14 -5.845 15.416 -0.641 1.00 0.00 C ATOM 44 O LEU A 14 -5.109 14.462 -0.394 1.00 0.00 O ATOM 45 CB LEU A 14 -6.117 17.565 0.651 1.00 0.00 C ATOM 46 CG LEU A 14 -7.481 18.133 0.244 1.00 0.00 C ATOM 47 CD1 LEU A 14 -8.601 17.399 0.963 1.00 0.00 C ATOM 48 CD2 LEU A 14 -7.547 19.623 0.541 1.00 0.00 C ATOM 0 HA LEU A 14 -4.288 16.797 -0.175 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.265 16.865 1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.503 18.380 1.034 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.607 17.988 -0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.562 17.816 0.661 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.567 16.341 0.704 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.478 17.513 2.040 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.522 20.010 0.246 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.399 19.788 1.608 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.767 20.140 -0.018 1.00 0.00 H new ATOM 60 N LEU A 15 -7.099 15.265 -1.080 1.00 0.00 N ATOM 61 CA LEU A 15 -7.688 13.938 -1.294 1.00 0.00 C ATOM 62 C LEU A 15 -6.741 13.041 -2.094 1.00 0.00 C ATOM 63 O LEU A 15 -6.462 11.911 -1.694 1.00 0.00 O ATOM 64 CB LEU A 15 -9.036 14.060 -2.016 1.00 0.00 C ATOM 65 CG LEU A 15 -10.248 14.240 -1.100 1.00 0.00 C ATOM 66 CD1 LEU A 15 -11.365 14.966 -1.830 1.00 0.00 C ATOM 67 CD2 LEU A 15 -10.736 12.892 -0.592 1.00 0.00 C ATOM 0 H LEU A 15 -7.724 16.042 -1.294 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.851 13.480 -0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.989 14.907 -2.701 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -9.188 13.167 -2.623 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.945 14.844 -0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -12.219 15.085 -1.163 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -11.014 15.948 -2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -11.665 14.387 -2.703 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -11.599 13.039 0.058 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -11.021 12.266 -1.438 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.938 12.404 -0.032 1.00 0.00 H new ATOM 79 N ARG A 16 -6.238 13.557 -3.218 1.00 0.00 N ATOM 80 CA ARG A 16 -5.309 12.802 -4.060 1.00 0.00 C ATOM 81 C ARG A 16 -4.066 12.393 -3.275 1.00 0.00 C ATOM 82 O ARG A 16 -3.578 11.274 -3.410 1.00 0.00 O ATOM 83 CB ARG A 16 -4.917 13.613 -5.299 1.00 0.00 C ATOM 84 CG ARG A 16 -4.091 14.858 -4.998 1.00 0.00 C ATOM 85 CD ARG A 16 -3.028 15.097 -6.058 1.00 0.00 C ATOM 86 NE ARG A 16 -3.571 14.997 -7.417 1.00 0.00 N ATOM 87 CZ ARG A 16 -3.085 15.648 -8.469 1.00 0.00 C ATOM 88 NH1 ARG A 16 -2.028 16.427 -8.345 1.00 0.00 N ATOM 89 NH2 ARG A 16 -3.653 15.510 -9.651 1.00 0.00 N ATOM 0 H ARG A 16 -6.458 14.491 -3.565 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.817 11.895 -4.388 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.352 12.971 -5.975 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.824 13.911 -5.825 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.748 15.726 -4.940 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.615 14.752 -4.023 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.590 16.085 -5.915 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.224 14.371 -5.935 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.375 14.387 -7.565 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.577 16.534 -7.436 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.662 16.923 -9.158 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.466 14.903 -9.758 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.279 16.010 -10.458 1.00 0.00 H new ATOM 103 N GLU A 17 -3.576 13.299 -2.438 1.00 0.00 N ATOM 104 CA GLU A 17 -2.413 13.039 -1.612 1.00 0.00 C ATOM 105 C GLU A 17 -2.767 12.059 -0.492 1.00 0.00 C ATOM 106 O GLU A 17 -1.939 11.248 -0.071 1.00 0.00 O ATOM 107 CB GLU A 17 -1.912 14.365 -1.039 1.00 0.00 C ATOM 108 CG GLU A 17 -0.571 14.816 -1.606 1.00 0.00 C ATOM 109 CD GLU A 17 -0.686 16.064 -2.465 1.00 0.00 C ATOM 110 OE1 GLU A 17 -1.597 16.120 -3.323 1.00 0.00 O ATOM 111 OE2 GLU A 17 0.132 16.987 -2.285 1.00 0.00 O ATOM 0 H GLU A 17 -3.975 14.230 -2.316 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.624 12.585 -2.212 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.656 15.138 -1.234 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.825 14.272 0.043 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.120 15.008 -0.785 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.143 14.009 -2.201 1.00 0.00 H new ATOM 118 N VAL A 18 -4.016 12.130 -0.030 1.00 0.00 N ATOM 119 CA VAL A 18 -4.496 11.246 1.025 1.00 0.00 C ATOM 120 C VAL A 18 -4.746 9.840 0.484 1.00 0.00 C ATOM 121 O VAL A 18 -4.347 8.852 1.105 1.00 0.00 O ATOM 122 CB VAL A 18 -5.769 11.813 1.712 1.00 0.00 C ATOM 123 CG1 VAL A 18 -7.026 11.046 1.320 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.600 11.813 3.223 1.00 0.00 C ATOM 0 H VAL A 18 -4.712 12.792 -0.372 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.716 11.186 1.784 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.894 12.839 1.364 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.889 11.479 1.825 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.168 11.108 0.241 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.921 10.001 1.613 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.500 12.213 3.690 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.434 10.793 3.570 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.745 12.433 3.493 1.00 0.00 H new ATOM 134 N LEU A 19 -5.375 9.745 -0.689 1.00 0.00 N ATOM 135 CA LEU A 19 -5.625 8.439 -1.295 1.00 0.00 C ATOM 136 C LEU A 19 -4.310 7.806 -1.738 1.00 0.00 C ATOM 137 O LEU A 19 -4.178 6.580 -1.767 1.00 0.00 O ATOM 138 CB LEU A 19 -6.604 8.541 -2.472 1.00 0.00 C ATOM 139 CG LEU A 19 -6.252 9.577 -3.539 1.00 0.00 C ATOM 140 CD1 LEU A 19 -5.312 8.988 -4.574 1.00 0.00 C ATOM 141 CD2 LEU A 19 -7.511 10.103 -4.205 1.00 0.00 C ATOM 0 H LEU A 19 -5.714 10.541 -1.229 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.088 7.801 -0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.672 7.564 -2.950 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.594 8.774 -2.079 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.744 10.408 -3.051 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.076 9.744 -5.323 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.394 8.660 -4.087 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.790 8.136 -5.057 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.242 10.840 -4.962 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.046 9.278 -4.676 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.151 10.570 -3.456 1.00 0.00 H new ATOM 153 N GLU A 20 -3.325 8.652 -2.050 1.00 0.00 N ATOM 154 CA GLU A 20 -2.017 8.193 -2.449 1.00 0.00 C ATOM 155 C GLU A 20 -1.253 7.678 -1.232 1.00 0.00 C ATOM 156 O GLU A 20 -0.437 6.765 -1.343 1.00 0.00 O ATOM 157 CB GLU A 20 -1.271 9.346 -3.110 1.00 0.00 C ATOM 158 CG GLU A 20 -1.229 9.298 -4.636 1.00 0.00 C ATOM 159 CD GLU A 20 -1.598 7.950 -5.230 1.00 0.00 C ATOM 160 OE1 GLU A 20 -0.797 7.002 -5.103 1.00 0.00 O ATOM 161 OE2 GLU A 20 -2.688 7.847 -5.837 1.00 0.00 O ATOM 0 H GLU A 20 -3.423 9.667 -2.030 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.110 7.373 -3.161 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.736 10.283 -2.804 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.248 9.360 -2.734 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.908 10.054 -5.030 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.226 9.566 -4.969 1.00 0.00 H new ATOM 187 N ALA A 22 -2.501 5.986 1.231 1.00 0.00 N ATOM 188 CA ALA A 22 -2.920 4.598 1.394 1.00 0.00 C ATOM 189 C ALA A 22 -2.343 3.762 0.251 1.00 0.00 C ATOM 190 O ALA A 22 -1.955 2.604 0.435 1.00 0.00 O ATOM 191 CB ALA A 22 -4.440 4.499 1.427 1.00 0.00 C ATOM 0 HA ALA A 22 -2.543 4.214 2.342 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.734 3.457 1.549 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.825 5.085 2.262 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.850 4.885 0.494 1.00 0.00 H new ATOM 197 N ARG A 23 -2.264 4.386 -0.927 1.00 0.00 N ATOM 198 CA ARG A 23 -1.709 3.754 -2.116 1.00 0.00 C ATOM 199 C ARG A 23 -0.225 3.471 -1.922 1.00 0.00 C ATOM 200 O ARG A 23 0.429 4.106 -1.093 1.00 0.00 O ATOM 201 CB ARG A 23 -1.906 4.676 -3.317 1.00 0.00 C ATOM 202 CG ARG A 23 -2.112 3.950 -4.633 1.00 0.00 C ATOM 203 CD ARG A 23 -3.086 4.706 -5.515 1.00 0.00 C ATOM 204 NE ARG A 23 -4.371 4.919 -4.842 1.00 0.00 N ATOM 205 CZ ARG A 23 -5.321 5.727 -5.284 1.00 0.00 C ATOM 206 NH1 ARG A 23 -5.100 6.515 -6.316 1.00 0.00 N ATOM 207 NH2 ARG A 23 -6.480 5.781 -4.658 1.00 0.00 N ATOM 0 H ARG A 23 -2.584 5.343 -1.078 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.224 2.809 -2.290 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.767 5.318 -3.131 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.037 5.327 -3.407 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.157 3.841 -5.147 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.489 2.945 -4.444 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.656 5.669 -5.791 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.246 4.151 -6.439 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.544 4.410 -3.975 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.192 6.505 -6.780 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.837 7.135 -6.651 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.643 5.201 -3.835 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.214 6.403 -4.997 1.00 0.00 H new ATOM 221 N ALA A 24 0.306 2.512 -2.677 1.00 0.00 N ATOM 222 CA ALA A 24 1.718 2.146 -2.569 1.00 0.00 C ATOM 223 C ALA A 24 2.011 1.513 -1.205 1.00 0.00 C ATOM 224 O ALA A 24 2.419 0.354 -1.129 1.00 0.00 O ATOM 225 CB ALA A 24 2.601 3.369 -2.811 1.00 0.00 C ATOM 0 H ALA A 24 -0.217 1.975 -3.368 1.00 0.00 H new ATOM 0 HA ALA A 24 1.946 1.404 -3.335 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.650 3.083 -2.728 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.411 3.763 -3.809 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.374 4.134 -2.069 1.00 0.00 H new ATOM 231 N GLU A 25 1.773 2.276 -0.136 1.00 0.00 N ATOM 232 CA GLU A 25 1.987 1.799 1.230 1.00 0.00 C ATOM 233 C GLU A 25 1.245 0.486 1.479 1.00 0.00 C ATOM 234 O GLU A 25 1.816 -0.467 2.013 1.00 0.00 O ATOM 235 CB GLU A 25 1.536 2.861 2.234 1.00 0.00 C ATOM 236 CG GLU A 25 2.614 3.885 2.575 1.00 0.00 C ATOM 237 CD GLU A 25 4.017 3.423 2.228 1.00 0.00 C ATOM 238 OE1 GLU A 25 4.610 2.676 3.034 1.00 0.00 O ATOM 239 OE2 GLU A 25 4.519 3.800 1.149 1.00 0.00 O ATOM 0 H GLU A 25 1.429 3.235 -0.193 1.00 0.00 H new ATOM 0 HA GLU A 25 3.053 1.613 1.362 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.668 3.382 1.831 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.214 2.367 3.151 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.404 4.813 2.044 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.567 4.110 3.641 1.00 0.00 H new ATOM 246 N GLN A 26 -0.028 0.438 1.072 1.00 0.00 N ATOM 247 CA GLN A 26 -0.849 -0.766 1.240 1.00 0.00 C ATOM 248 C GLN A 26 -0.244 -1.983 0.519 1.00 0.00 C ATOM 249 O GLN A 26 -0.675 -3.111 0.744 1.00 0.00 O ATOM 250 CB GLN A 26 -2.284 -0.517 0.750 1.00 0.00 C ATOM 251 CG GLN A 26 -2.382 -0.053 -0.700 1.00 0.00 C ATOM 252 CD GLN A 26 -2.586 -1.198 -1.672 1.00 0.00 C ATOM 253 OE1 GLN A 26 -1.532 -1.561 -2.385 1.00 0.00 O flip ATOM 254 NE2 GLN A 26 -3.680 -1.743 -1.787 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.511 1.217 0.625 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.872 -0.993 2.306 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.859 -1.436 0.865 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.749 0.232 1.391 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.209 0.651 -0.796 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.473 0.486 -0.966 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.467 -1.432 -1.218 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.802 -2.507 -2.452 1.00 0.00 H new ATOM 263 N LEU A 27 0.760 -1.756 -0.337 1.00 0.00 N ATOM 264 CA LEU A 27 1.414 -2.839 -1.062 1.00 0.00 C ATOM 265 C LEU A 27 2.887 -2.933 -0.681 1.00 0.00 C ATOM 266 O LEU A 27 3.372 -4.008 -0.347 1.00 0.00 O ATOM 267 CB LEU A 27 1.266 -2.636 -2.573 1.00 0.00 C ATOM 268 CG LEU A 27 2.259 -3.407 -3.442 1.00 0.00 C ATOM 269 CD1 LEU A 27 2.061 -4.901 -3.270 1.00 0.00 C ATOM 270 CD2 LEU A 27 2.103 -3.010 -4.899 1.00 0.00 C ATOM 0 H LEU A 27 1.134 -0.829 -0.541 1.00 0.00 H new ATOM 0 HA LEU A 27 0.929 -3.776 -0.787 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.256 -2.925 -2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.369 -1.573 -2.791 1.00 0.00 H new ATOM 0 HG LEU A 27 3.271 -3.156 -3.124 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.775 -5.437 -3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.218 -5.171 -2.226 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.047 -5.170 -3.565 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.817 -3.567 -5.506 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.090 -3.236 -5.231 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.291 -1.942 -5.007 1.00 0.00 H new ATOM 282 N ALA A 28 3.597 -1.807 -0.717 1.00 0.00 N ATOM 283 CA ALA A 28 5.012 -1.797 -0.353 1.00 0.00 C ATOM 284 C ALA A 28 5.222 -2.449 1.013 1.00 0.00 C ATOM 285 O ALA A 28 6.214 -3.146 1.232 1.00 0.00 O ATOM 286 CB ALA A 28 5.556 -0.374 -0.369 1.00 0.00 C ATOM 0 H ALA A 28 3.221 -0.899 -0.991 1.00 0.00 H new ATOM 0 HA ALA A 28 5.564 -2.379 -1.091 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.611 -0.385 -0.096 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.444 0.047 -1.368 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.002 0.235 0.345 1.00 0.00 H new ATOM 292 N GLN A 29 4.264 -2.245 1.917 1.00 0.00 N ATOM 293 CA GLN A 29 4.328 -2.839 3.247 1.00 0.00 C ATOM 294 C GLN A 29 3.686 -4.228 3.240 1.00 0.00 C ATOM 295 O GLN A 29 4.097 -5.119 3.984 1.00 0.00 O ATOM 296 CB GLN A 29 3.633 -1.933 4.265 1.00 0.00 C ATOM 297 CG GLN A 29 4.093 -0.483 4.197 1.00 0.00 C ATOM 298 CD GLN A 29 5.525 -0.286 4.666 1.00 0.00 C ATOM 299 OE1 GLN A 29 6.111 -1.157 5.310 1.00 0.00 O ATOM 300 NE2 GLN A 29 6.095 0.865 4.345 1.00 0.00 N ATOM 0 H GLN A 29 3.436 -1.673 1.750 1.00 0.00 H new ATOM 0 HA GLN A 29 5.374 -2.944 3.534 1.00 0.00 H new ATOM 0 HB2 GLN A 29 2.556 -1.973 4.100 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.817 -2.318 5.268 1.00 0.00 H new ATOM 0 HG2 GLN A 29 4.002 -0.127 3.171 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.430 0.131 4.807 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.574 1.560 3.810 1.00 0.00 H new ATOM 0 HE22 GLN A 29 7.055 1.057 4.633 1.00 0.00 H new ATOM 309 N GLU A 30 2.680 -4.408 2.378 1.00 0.00 N ATOM 310 CA GLU A 30 1.986 -5.687 2.260 1.00 0.00 C ATOM 311 C GLU A 30 2.799 -6.702 1.460 1.00 0.00 C ATOM 312 O GLU A 30 2.708 -7.901 1.711 1.00 0.00 O ATOM 313 CB GLU A 30 0.603 -5.502 1.640 1.00 0.00 C ATOM 314 CG GLU A 30 -0.342 -6.652 1.948 1.00 0.00 C ATOM 315 CD GLU A 30 -1.284 -6.360 3.103 1.00 0.00 C ATOM 316 OE1 GLU A 30 -2.041 -5.389 3.072 1.00 0.00 O ATOM 0 H GLU A 30 2.331 -3.682 1.753 1.00 0.00 H new ATOM 0 HA GLU A 30 1.865 -6.082 3.269 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.167 -4.572 2.007 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.705 -5.402 0.559 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.929 -6.880 1.058 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.243 -7.542 2.181 1.00 0.00 H new ATOM 323 N ALA A 31 3.608 -6.241 0.513 1.00 0.00 N ATOM 324 CA ALA A 31 4.426 -7.158 -0.268 1.00 0.00 C ATOM 325 C ALA A 31 5.383 -7.918 0.646 1.00 0.00 C ATOM 326 O ALA A 31 5.607 -9.115 0.467 1.00 0.00 O ATOM 327 CB ALA A 31 5.177 -6.409 -1.362 1.00 0.00 C ATOM 0 H ALA A 31 3.714 -5.256 0.271 1.00 0.00 H new ATOM 0 HA ALA A 31 3.775 -7.885 -0.755 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.782 -7.112 -1.934 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.463 -5.921 -2.025 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.824 -5.657 -0.910 1.00 0.00 H new ATOM 333 N HIS A 32 5.908 -7.220 1.652 1.00 0.00 N ATOM 334 CA HIS A 32 6.812 -7.826 2.627 1.00 0.00 C ATOM 335 C HIS A 32 6.074 -8.878 3.471 1.00 0.00 C ATOM 336 O HIS A 32 6.693 -9.808 3.996 1.00 0.00 O ATOM 337 CB HIS A 32 7.428 -6.720 3.507 1.00 0.00 C ATOM 338 CG HIS A 32 7.782 -7.135 4.905 1.00 0.00 C ATOM 339 ND1 HIS A 32 9.065 -7.077 5.403 1.00 0.00 N ATOM 340 CD2 HIS A 32 7.006 -7.578 5.922 1.00 0.00 C ATOM 341 CE1 HIS A 32 9.063 -7.465 6.666 1.00 0.00 C ATOM 342 NE2 HIS A 32 7.824 -7.773 7.009 1.00 0.00 N ATOM 0 H HIS A 32 5.721 -6.230 1.813 1.00 0.00 H new ATOM 0 HA HIS A 32 7.618 -8.342 2.105 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.328 -6.348 3.017 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.726 -5.887 3.559 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.940 -7.747 5.886 1.00 0.00 H new ATOM 0 HE1 HIS A 32 9.928 -7.521 7.310 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.525 -8.101 7.927 1.00 0.00 H new ATOM 351 N LYS A 33 4.744 -8.751 3.566 1.00 0.00 N ATOM 352 CA LYS A 33 3.931 -9.718 4.313 1.00 0.00 C ATOM 353 C LYS A 33 3.390 -10.767 3.351 1.00 0.00 C ATOM 354 O LYS A 33 3.489 -11.970 3.609 1.00 0.00 O ATOM 355 CB LYS A 33 2.778 -9.038 5.081 1.00 0.00 C ATOM 356 CG LYS A 33 1.984 -8.043 4.258 1.00 0.00 C ATOM 357 CD LYS A 33 0.957 -7.289 5.094 1.00 0.00 C ATOM 358 CE LYS A 33 -0.285 -8.119 5.362 1.00 0.00 C ATOM 359 NZ LYS A 33 -1.043 -8.343 4.142 1.00 0.00 N ATOM 0 H LYS A 33 4.212 -7.994 3.138 1.00 0.00 H new ATOM 0 HA LYS A 33 4.567 -10.194 5.059 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.101 -9.807 5.453 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.188 -8.527 5.952 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.667 -7.330 3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.476 -8.568 3.449 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.408 -6.996 6.042 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.674 -6.371 4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.002 -9.077 5.796 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.913 -7.612 6.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.301 -9.348 4.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.907 -7.764 4.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.464 -8.078 3.320 1.00 0.00 H new ATOM 371 N ASN A 34 2.848 -10.307 2.222 1.00 0.00 N ATOM 372 CA ASN A 34 2.326 -11.212 1.202 1.00 0.00 C ATOM 373 C ASN A 34 3.394 -12.218 0.791 1.00 0.00 C ATOM 374 O ASN A 34 3.142 -13.424 0.756 1.00 0.00 O ATOM 375 CB ASN A 34 1.850 -10.425 -0.021 1.00 0.00 C ATOM 376 CG ASN A 34 0.867 -11.211 -0.869 1.00 0.00 C ATOM 377 OD1 ASN A 34 1.032 -11.326 -2.079 1.00 0.00 O ATOM 378 ND2 ASN A 34 -0.157 -11.764 -0.236 1.00 0.00 N ATOM 0 H ASN A 34 2.760 -9.317 1.993 1.00 0.00 H new ATOM 0 HA ASN A 34 1.477 -11.750 1.623 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.381 -9.497 0.307 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.711 -10.149 -0.630 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.844 -12.309 -0.757 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.258 -11.645 0.772 1.00 0.00 H new ATOM 385 N ARG A 35 4.594 -11.711 0.502 1.00 0.00 N ATOM 386 CA ARG A 35 5.717 -12.564 0.115 1.00 0.00 C ATOM 387 C ARG A 35 5.899 -13.717 1.105 1.00 0.00 C ATOM 388 O ARG A 35 6.327 -14.806 0.726 1.00 0.00 O ATOM 389 CB ARG A 35 7.014 -11.747 0.047 1.00 0.00 C ATOM 390 CG ARG A 35 7.131 -10.874 -1.193 1.00 0.00 C ATOM 391 CD ARG A 35 8.096 -11.471 -2.208 1.00 0.00 C ATOM 392 NE ARG A 35 7.570 -12.701 -2.810 1.00 0.00 N ATOM 393 CZ ARG A 35 8.321 -13.678 -3.310 1.00 0.00 C ATOM 394 NH1 ARG A 35 9.638 -13.581 -3.314 1.00 0.00 N ATOM 395 NH2 ARG A 35 7.749 -14.752 -3.814 1.00 0.00 N ATOM 0 H ARG A 35 4.812 -10.715 0.529 1.00 0.00 H new ATOM 0 HA ARG A 35 5.494 -12.975 -0.869 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.079 -11.114 0.932 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.863 -12.429 0.080 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.148 -10.756 -1.650 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.472 -9.879 -0.907 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.295 -10.740 -2.992 1.00 0.00 H new ATOM 0 HD3 ARG A 35 9.048 -11.684 -1.721 1.00 0.00 H new ATOM 0 HE ARG A 35 6.557 -12.815 -2.848 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.089 -12.750 -2.931 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.204 -14.337 -3.700 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.732 -14.833 -3.820 1.00 0.00 H new ATOM 0 HH22 ARG A 35 8.323 -15.503 -4.198 1.00 0.00 H new ATOM 409 N LYS A 36 5.566 -13.469 2.376 1.00 0.00 N ATOM 410 CA LYS A 36 5.693 -14.481 3.415 1.00 0.00 C ATOM 411 C LYS A 36 4.550 -15.482 3.336 1.00 0.00 C ATOM 412 O LYS A 36 4.780 -16.687 3.227 1.00 0.00 O ATOM 413 CB LYS A 36 5.734 -13.819 4.794 1.00 0.00 C ATOM 414 CG LYS A 36 6.847 -12.800 4.954 1.00 0.00 C ATOM 415 CD LYS A 36 6.635 -11.931 6.183 1.00 0.00 C ATOM 416 CE LYS A 36 7.894 -11.155 6.541 1.00 0.00 C ATOM 417 NZ LYS A 36 8.200 -11.239 8.000 1.00 0.00 N ATOM 0 H LYS A 36 5.206 -12.573 2.704 1.00 0.00 H new ATOM 0 HA LYS A 36 6.627 -15.021 3.259 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.778 -13.330 4.980 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.850 -14.592 5.554 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.805 -13.315 5.032 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.895 -12.170 4.066 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.817 -11.235 6.001 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.340 -12.556 7.026 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.736 -11.545 5.970 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.771 -10.110 6.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.064 -10.698 8.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.407 -10.844 8.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.342 -12.234 8.268 1.00 0.00 H new ATOM 431 N LEU A 37 3.317 -14.981 3.364 1.00 0.00 N ATOM 432 CA LEU A 37 2.145 -15.850 3.267 1.00 0.00 C ATOM 433 C LEU A 37 2.206 -16.699 1.993 1.00 0.00 C ATOM 434 O LEU A 37 1.603 -17.774 1.921 1.00 0.00 O ATOM 435 CB LEU A 37 0.859 -15.016 3.289 1.00 0.00 C ATOM 436 CG LEU A 37 0.614 -14.235 4.583 1.00 0.00 C ATOM 437 CD1 LEU A 37 0.247 -12.793 4.275 1.00 0.00 C ATOM 438 CD2 LEU A 37 -0.477 -14.897 5.405 1.00 0.00 C ATOM 0 H LEU A 37 3.104 -13.987 3.452 1.00 0.00 H new ATOM 0 HA LEU A 37 2.142 -16.519 4.127 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.887 -14.312 2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.011 -15.679 3.117 1.00 0.00 H new ATOM 0 HG LEU A 37 1.535 -14.238 5.166 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.077 -12.254 5.207 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.061 -12.320 3.726 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.660 -12.769 3.671 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.638 -14.329 6.321 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.401 -14.925 4.828 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.176 -15.914 5.657 1.00 0.00 H new ATOM 469 N GLU A 39 4.810 -18.200 0.961 1.00 0.00 N ATOM 470 CA GLU A 39 5.660 -19.355 1.244 1.00 0.00 C ATOM 471 C GLU A 39 4.804 -20.500 1.779 1.00 0.00 C ATOM 472 O GLU A 39 5.037 -21.669 1.467 1.00 0.00 O ATOM 473 CB GLU A 39 6.749 -18.989 2.253 1.00 0.00 C ATOM 474 CG GLU A 39 8.162 -19.190 1.722 1.00 0.00 C ATOM 475 CD GLU A 39 9.204 -19.192 2.821 1.00 0.00 C ATOM 476 OE1 GLU A 39 9.376 -18.142 3.476 1.00 0.00 O ATOM 477 OE2 GLU A 39 9.848 -20.240 3.025 1.00 0.00 O ATOM 0 HA GLU A 39 6.146 -19.671 0.321 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.625 -17.947 2.547 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.618 -19.592 3.152 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.211 -20.134 1.179 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.394 -18.399 1.009 1.00 0.00 H new ATOM 484 N ILE A 40 3.790 -20.139 2.567 1.00 0.00 N ATOM 485 CA ILE A 40 2.862 -21.113 3.132 1.00 0.00 C ATOM 486 C ILE A 40 1.798 -21.496 2.103 1.00 0.00 C ATOM 487 O ILE A 40 1.341 -22.639 2.061 1.00 0.00 O ATOM 488 CB ILE A 40 2.172 -20.571 4.405 1.00 0.00 C ATOM 489 CG1 ILE A 40 3.214 -20.101 5.424 1.00 0.00 C ATOM 490 CG2 ILE A 40 1.275 -21.634 5.021 1.00 0.00 C ATOM 491 CD1 ILE A 40 2.615 -19.404 6.626 1.00 0.00 C ATOM 0 H ILE A 40 3.592 -19.173 2.828 1.00 0.00 H new ATOM 0 HA ILE A 40 3.443 -21.994 3.404 1.00 0.00 H new ATOM 0 HB ILE A 40 1.555 -19.718 4.121 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.791 -20.961 5.764 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.911 -19.423 4.932 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.798 -21.234 5.916 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.510 -21.926 4.302 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.873 -22.505 5.288 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.412 -19.099 7.304 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.061 -18.524 6.298 1.00 0.00 H new ATOM 0 HD13 ILE A 40 1.940 -20.086 7.143 1.00 0.00 H new ATOM 503 N ILE A 41 1.417 -20.527 1.269 1.00 0.00 N ATOM 504 CA ILE A 41 0.418 -20.751 0.227 1.00 0.00 C ATOM 505 C ILE A 41 1.080 -20.845 -1.146 1.00 0.00 C ATOM 506 O ILE A 41 0.777 -21.742 -1.932 1.00 0.00 O ATOM 507 CB ILE A 41 -0.640 -19.623 0.207 1.00 0.00 C ATOM 508 CG1 ILE A 41 -1.243 -19.423 1.601 1.00 0.00 C ATOM 509 CG2 ILE A 41 -1.736 -19.934 -0.804 1.00 0.00 C ATOM 510 CD1 ILE A 41 -1.956 -20.647 2.138 1.00 0.00 C ATOM 0 H ILE A 41 1.788 -19.577 1.297 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.079 -21.694 0.455 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.146 -18.698 -0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.449 -19.143 2.294 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.945 -18.590 1.567 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.471 -19.129 -0.803 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.299 -20.025 -1.798 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.224 -20.871 -0.535 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.356 -20.430 3.128 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.772 -20.916 1.468 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.253 -21.477 2.205 1.00 0.00 H new