USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=3 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+ 140:sc= -21.7! (180deg=-24.5!) USER MOD Set 1.2: A 34 ASN : amide:sc= -0.171 X(o=-22,f=-22) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.766 F(o=-2.3!,f=-0.77) USER MOD Single : A 29 GLN : amide:sc= -0.565 X(o=-0.56,f=-0.3) USER MOD Single : A 32 HIS :FLIP no HE2:sc= -0.995 F(o=-2.4!,f=-0.99) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 41 N LEU A 14 -5.278 17.323 -1.150 1.00 0.00 N ATOM 42 CA LEU A 14 -5.599 16.435 -0.038 1.00 0.00 C ATOM 43 C LEU A 14 -6.005 15.045 -0.531 1.00 0.00 C ATOM 44 O LEU A 14 -5.323 14.061 -0.249 1.00 0.00 O ATOM 45 CB LEU A 14 -6.712 17.038 0.831 1.00 0.00 C ATOM 46 CG LEU A 14 -7.704 17.952 0.102 1.00 0.00 C ATOM 47 CD1 LEU A 14 -9.134 17.589 0.466 1.00 0.00 C ATOM 48 CD2 LEU A 14 -7.428 19.410 0.435 1.00 0.00 C ATOM 0 HA LEU A 14 -4.699 16.327 0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.269 16.223 1.292 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.250 17.605 1.639 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.575 17.810 -0.971 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.822 18.249 -0.062 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.331 16.556 0.180 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.276 17.701 1.541 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.141 20.045 -0.091 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.529 19.563 1.509 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.415 19.669 0.125 1.00 0.00 H new ATOM 60 N LEU A 15 -7.114 14.973 -1.273 1.00 0.00 N ATOM 61 CA LEU A 15 -7.609 13.701 -1.809 1.00 0.00 C ATOM 62 C LEU A 15 -6.484 12.892 -2.457 1.00 0.00 C ATOM 63 O LEU A 15 -6.311 11.708 -2.163 1.00 0.00 O ATOM 64 CB LEU A 15 -8.724 13.952 -2.831 1.00 0.00 C ATOM 65 CG LEU A 15 -10.145 13.888 -2.271 1.00 0.00 C ATOM 66 CD1 LEU A 15 -11.136 14.456 -3.272 1.00 0.00 C ATOM 67 CD2 LEU A 15 -10.511 12.457 -1.915 1.00 0.00 C ATOM 0 H LEU A 15 -7.687 15.781 -1.516 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.007 13.123 -0.975 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.571 14.934 -3.279 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.633 13.219 -3.632 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.186 14.491 -1.364 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -12.143 14.403 -2.858 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -10.885 15.495 -3.483 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -11.093 13.878 -4.195 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -11.526 12.429 -1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.453 11.834 -2.808 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.817 12.080 -1.164 1.00 0.00 H new ATOM 79 N ARG A 16 -5.716 13.540 -3.333 1.00 0.00 N ATOM 80 CA ARG A 16 -4.607 12.875 -4.012 1.00 0.00 C ATOM 81 C ARG A 16 -3.537 12.424 -3.021 1.00 0.00 C ATOM 82 O ARG A 16 -3.042 11.306 -3.111 1.00 0.00 O ATOM 83 CB ARG A 16 -4.014 13.779 -5.098 1.00 0.00 C ATOM 84 CG ARG A 16 -3.313 15.017 -4.567 1.00 0.00 C ATOM 85 CD ARG A 16 -2.038 15.288 -5.325 1.00 0.00 C ATOM 86 NE ARG A 16 -0.957 14.487 -4.777 1.00 0.00 N ATOM 87 CZ ARG A 16 0.030 14.959 -4.021 1.00 0.00 C ATOM 88 NH1 ARG A 16 0.126 16.247 -3.761 1.00 0.00 N ATOM 89 NH2 ARG A 16 0.934 14.141 -3.527 1.00 0.00 N ATOM 0 H ARG A 16 -5.841 14.520 -3.587 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.999 11.980 -4.496 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.305 13.200 -5.689 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.812 14.089 -5.772 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.977 15.877 -4.648 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.089 14.886 -3.508 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.176 15.055 -6.381 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.786 16.347 -5.263 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.955 13.489 -4.988 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.562 16.897 -4.141 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.889 16.594 -3.179 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.879 13.142 -3.723 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.690 14.506 -2.948 1.00 0.00 H new ATOM 103 N GLU A 17 -3.213 13.278 -2.059 1.00 0.00 N ATOM 104 CA GLU A 17 -2.224 12.938 -1.044 1.00 0.00 C ATOM 105 C GLU A 17 -2.744 11.813 -0.149 1.00 0.00 C ATOM 106 O GLU A 17 -1.990 10.934 0.274 1.00 0.00 O ATOM 107 CB GLU A 17 -1.887 14.178 -0.210 1.00 0.00 C ATOM 108 CG GLU A 17 -0.400 14.520 -0.176 1.00 0.00 C ATOM 109 CD GLU A 17 -0.077 15.882 -0.770 1.00 0.00 C ATOM 110 OE1 GLU A 17 -0.946 16.784 -0.726 1.00 0.00 O ATOM 111 OE2 GLU A 17 1.051 16.053 -1.286 1.00 0.00 O ATOM 0 H GLU A 17 -3.619 14.208 -1.960 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.316 12.589 -1.537 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.436 15.031 -0.609 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.237 14.022 0.811 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.052 14.491 0.857 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.153 13.755 -0.720 1.00 0.00 H new ATOM 118 N VAL A 18 -4.051 11.838 0.115 1.00 0.00 N ATOM 119 CA VAL A 18 -4.685 10.817 0.945 1.00 0.00 C ATOM 120 C VAL A 18 -4.822 9.505 0.175 1.00 0.00 C ATOM 121 O VAL A 18 -4.512 8.433 0.702 1.00 0.00 O ATOM 122 CB VAL A 18 -6.062 11.292 1.486 1.00 0.00 C ATOM 123 CG1 VAL A 18 -7.228 10.665 0.732 1.00 0.00 C ATOM 124 CG2 VAL A 18 -6.173 10.997 2.975 1.00 0.00 C ATOM 0 H VAL A 18 -4.689 12.553 -0.234 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.040 10.644 1.807 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.119 12.369 1.326 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.168 11.029 1.148 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.168 10.937 -0.322 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.184 9.580 0.830 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.142 11.335 3.342 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.076 9.924 3.142 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.380 11.521 3.510 1.00 0.00 H new ATOM 134 N LEU A 19 -5.252 9.590 -1.085 1.00 0.00 N ATOM 135 CA LEU A 19 -5.381 8.398 -1.916 1.00 0.00 C ATOM 136 C LEU A 19 -3.996 7.842 -2.248 1.00 0.00 C ATOM 137 O LEU A 19 -3.839 6.641 -2.481 1.00 0.00 O ATOM 138 CB LEU A 19 -6.178 8.692 -3.194 1.00 0.00 C ATOM 139 CG LEU A 19 -5.413 9.430 -4.291 1.00 0.00 C ATOM 140 CD1 LEU A 19 -4.670 8.453 -5.188 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.363 10.288 -5.113 1.00 0.00 C ATOM 0 H LEU A 19 -5.513 10.462 -1.546 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.935 7.645 -1.355 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.541 7.748 -3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.055 9.282 -2.927 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.678 10.079 -3.815 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.134 9.004 -5.961 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.960 7.880 -4.592 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.383 7.774 -5.656 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.803 10.808 -5.891 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.120 9.654 -5.573 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.847 11.018 -4.465 1.00 0.00 H new ATOM 153 N GLU A 20 -2.988 8.720 -2.233 1.00 0.00 N ATOM 154 CA GLU A 20 -1.622 8.329 -2.494 1.00 0.00 C ATOM 155 C GLU A 20 -1.058 7.575 -1.295 1.00 0.00 C ATOM 156 O GLU A 20 -0.234 6.683 -1.450 1.00 0.00 O ATOM 157 CB GLU A 20 -0.789 9.569 -2.789 1.00 0.00 C ATOM 158 CG GLU A 20 -0.558 9.808 -4.273 1.00 0.00 C ATOM 159 CD GLU A 20 -0.230 11.251 -4.585 1.00 0.00 C ATOM 160 OE1 GLU A 20 0.833 11.728 -4.140 1.00 0.00 O ATOM 161 OE2 GLU A 20 -1.038 11.917 -5.268 1.00 0.00 O ATOM 0 H GLU A 20 -3.107 9.714 -2.039 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.590 7.668 -3.360 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.286 10.440 -2.362 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.176 9.476 -2.290 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.257 9.171 -4.617 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.449 9.513 -4.828 1.00 0.00 H new ATOM 187 N ALA A 22 -2.774 5.560 0.598 1.00 0.00 N ATOM 188 CA ALA A 22 -3.293 4.203 0.469 1.00 0.00 C ATOM 189 C ALA A 22 -2.641 3.512 -0.734 1.00 0.00 C ATOM 190 O ALA A 22 -2.468 2.293 -0.749 1.00 0.00 O ATOM 191 CB ALA A 22 -4.809 4.223 0.326 1.00 0.00 C ATOM 0 HA ALA A 22 -3.049 3.641 1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.179 3.202 0.231 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.251 4.689 1.207 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.083 4.792 -0.562 1.00 0.00 H new ATOM 197 N ARG A 23 -2.265 4.313 -1.733 1.00 0.00 N ATOM 198 CA ARG A 23 -1.616 3.808 -2.934 1.00 0.00 C ATOM 199 C ARG A 23 -0.138 3.542 -2.672 1.00 0.00 C ATOM 200 O ARG A 23 0.479 4.197 -1.833 1.00 0.00 O ATOM 201 CB ARG A 23 -1.774 4.825 -4.063 1.00 0.00 C ATOM 202 CG ARG A 23 -1.978 4.207 -5.438 1.00 0.00 C ATOM 203 CD ARG A 23 -3.378 3.627 -5.594 1.00 0.00 C ATOM 204 NE ARG A 23 -4.425 4.636 -5.383 1.00 0.00 N ATOM 205 CZ ARG A 23 -5.583 4.666 -6.034 1.00 0.00 C ATOM 206 NH1 ARG A 23 -5.866 3.761 -6.954 1.00 0.00 N ATOM 207 NH2 ARG A 23 -6.462 5.606 -5.759 1.00 0.00 N ATOM 0 H ARG A 23 -2.403 5.324 -1.728 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.087 2.869 -3.223 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.623 5.471 -3.838 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.889 5.460 -4.091 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.810 4.963 -6.205 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.239 3.422 -5.597 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.483 3.200 -6.591 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.513 2.812 -4.883 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.251 5.363 -4.689 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.192 3.027 -7.172 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.759 3.796 -7.446 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.253 6.308 -5.049 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.352 5.633 -6.256 1.00 0.00 H new ATOM 221 N ALA A 24 0.429 2.573 -3.387 1.00 0.00 N ATOM 222 CA ALA A 24 1.841 2.221 -3.224 1.00 0.00 C ATOM 223 C ALA A 24 2.125 1.655 -1.832 1.00 0.00 C ATOM 224 O ALA A 24 2.583 0.522 -1.708 1.00 0.00 O ATOM 225 CB ALA A 24 2.723 3.436 -3.505 1.00 0.00 C ATOM 0 H ALA A 24 -0.065 2.017 -4.085 1.00 0.00 H new ATOM 0 HA ALA A 24 2.077 1.439 -3.946 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.771 3.162 -3.381 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.556 3.778 -4.526 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.472 4.236 -2.809 1.00 0.00 H new ATOM 231 N GLU A 25 1.842 2.444 -0.796 1.00 0.00 N ATOM 232 CA GLU A 25 2.061 2.022 0.590 1.00 0.00 C ATOM 233 C GLU A 25 1.411 0.676 0.865 1.00 0.00 C ATOM 234 O GLU A 25 2.106 -0.291 1.179 1.00 0.00 O ATOM 235 CB GLU A 25 1.525 3.079 1.558 1.00 0.00 C ATOM 236 CG GLU A 25 2.597 4.003 2.116 1.00 0.00 C ATOM 237 CD GLU A 25 2.056 4.956 3.162 1.00 0.00 C ATOM 238 OE1 GLU A 25 1.963 4.552 4.340 1.00 0.00 O ATOM 239 OE2 GLU A 25 1.726 6.103 2.803 1.00 0.00 O ATOM 0 H GLU A 25 1.458 3.384 -0.890 1.00 0.00 H new ATOM 0 HA GLU A 25 3.135 1.914 0.743 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.773 3.679 1.046 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.024 2.578 2.386 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.396 3.404 2.553 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.038 4.576 1.301 1.00 0.00 H new ATOM 246 N GLN A 26 0.082 0.606 0.740 1.00 0.00 N ATOM 247 CA GLN A 26 -0.631 -0.633 0.967 1.00 0.00 C ATOM 248 C GLN A 26 0.111 -1.815 0.359 1.00 0.00 C ATOM 249 O GLN A 26 0.429 -2.773 1.061 1.00 0.00 O ATOM 250 CB GLN A 26 -2.031 -0.538 0.377 1.00 0.00 C ATOM 251 CG GLN A 26 -3.072 -1.196 1.244 1.00 0.00 C ATOM 252 CD GLN A 26 -3.260 -2.666 0.912 1.00 0.00 C ATOM 253 OE1 GLN A 26 -2.243 -3.476 1.192 1.00 0.00 O flip ATOM 254 NE2 GLN A 26 -4.305 -3.073 0.410 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.511 1.395 0.483 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.700 -0.795 2.043 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.291 0.511 0.236 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.038 -1.003 -0.609 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.784 -1.097 2.291 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.022 -0.675 1.124 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.063 -2.420 0.210 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.415 -4.064 0.193 1.00 0.00 H new ATOM 263 N LEU A 27 0.392 -1.745 -0.939 1.00 0.00 N ATOM 264 CA LEU A 27 1.102 -2.821 -1.618 1.00 0.00 C ATOM 265 C LEU A 27 2.546 -2.909 -1.140 1.00 0.00 C ATOM 266 O LEU A 27 3.009 -3.990 -0.796 1.00 0.00 O ATOM 267 CB LEU A 27 1.046 -2.641 -3.138 1.00 0.00 C ATOM 268 CG LEU A 27 1.835 -3.673 -3.948 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.351 -5.080 -3.639 1.00 0.00 C ATOM 270 CD2 LEU A 27 1.714 -3.387 -5.435 1.00 0.00 C ATOM 0 H LEU A 27 0.140 -0.959 -1.538 1.00 0.00 H new ATOM 0 HA LEU A 27 0.604 -3.758 -1.368 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.003 -2.676 -3.453 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.420 -1.647 -3.384 1.00 0.00 H new ATOM 0 HG LEU A 27 2.885 -3.600 -3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.924 -5.799 -4.225 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.487 -5.286 -2.577 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.294 -5.165 -3.893 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.281 -4.130 -5.996 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.666 -3.432 -5.730 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.109 -2.393 -5.648 1.00 0.00 H new ATOM 282 N ALA A 28 3.252 -1.781 -1.093 1.00 0.00 N ATOM 283 CA ALA A 28 4.633 -1.789 -0.615 1.00 0.00 C ATOM 284 C ALA A 28 4.709 -2.507 0.732 1.00 0.00 C ATOM 285 O ALA A 28 5.635 -3.281 0.988 1.00 0.00 O ATOM 286 CB ALA A 28 5.177 -0.369 -0.511 1.00 0.00 C ATOM 0 H ALA A 28 2.899 -0.866 -1.374 1.00 0.00 H new ATOM 0 HA ALA A 28 5.253 -2.327 -1.332 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.206 -0.399 -0.153 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.147 0.105 -1.492 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.567 0.204 0.187 1.00 0.00 H new ATOM 292 N GLN A 29 3.701 -2.270 1.572 1.00 0.00 N ATOM 293 CA GLN A 29 3.619 -2.917 2.879 1.00 0.00 C ATOM 294 C GLN A 29 3.073 -4.340 2.726 1.00 0.00 C ATOM 295 O GLN A 29 3.582 -5.282 3.336 1.00 0.00 O ATOM 296 CB GLN A 29 2.727 -2.103 3.820 1.00 0.00 C ATOM 297 CG GLN A 29 3.185 -0.661 3.991 1.00 0.00 C ATOM 298 CD GLN A 29 2.149 0.217 4.667 1.00 0.00 C ATOM 299 OE1 GLN A 29 1.334 -0.255 5.456 1.00 0.00 O ATOM 300 NE2 GLN A 29 2.178 1.504 4.361 1.00 0.00 N ATOM 0 H GLN A 29 2.930 -1.634 1.369 1.00 0.00 H new ATOM 0 HA GLN A 29 4.619 -2.969 3.309 1.00 0.00 H new ATOM 0 HB2 GLN A 29 1.707 -2.109 3.437 1.00 0.00 H new ATOM 0 HB3 GLN A 29 2.704 -2.587 4.796 1.00 0.00 H new ATOM 0 HG2 GLN A 29 4.104 -0.645 4.577 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.424 -0.244 3.013 1.00 0.00 H new ATOM 0 HE21 GLN A 29 2.871 1.856 3.701 1.00 0.00 H new ATOM 0 HE22 GLN A 29 1.507 2.144 4.785 1.00 0.00 H new ATOM 309 N GLU A 30 2.043 -4.490 1.888 1.00 0.00 N ATOM 310 CA GLU A 30 1.432 -5.792 1.628 1.00 0.00 C ATOM 311 C GLU A 30 2.423 -6.729 0.964 1.00 0.00 C ATOM 312 O GLU A 30 2.433 -7.922 1.234 1.00 0.00 O ATOM 313 CB GLU A 30 0.197 -5.641 0.748 1.00 0.00 C ATOM 314 CG GLU A 30 -0.790 -6.788 0.869 1.00 0.00 C ATOM 315 CD GLU A 30 -0.519 -7.943 -0.086 1.00 0.00 C ATOM 316 OE1 GLU A 30 0.310 -7.837 -0.993 1.00 0.00 O ATOM 0 H GLU A 30 1.614 -3.719 1.376 1.00 0.00 H new ATOM 0 HA GLU A 30 1.133 -6.218 2.586 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.309 -4.711 1.006 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.512 -5.555 -0.292 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.771 -7.164 1.892 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.796 -6.409 0.688 1.00 0.00 H new ATOM 323 N ALA A 31 3.268 -6.193 0.106 1.00 0.00 N ATOM 324 CA ALA A 31 4.264 -7.009 -0.559 1.00 0.00 C ATOM 325 C ALA A 31 5.239 -7.579 0.467 1.00 0.00 C ATOM 326 O ALA A 31 5.725 -8.700 0.320 1.00 0.00 O ATOM 327 CB ALA A 31 4.969 -6.193 -1.628 1.00 0.00 C ATOM 0 H ALA A 31 3.286 -5.205 -0.146 1.00 0.00 H new ATOM 0 HA ALA A 31 3.782 -7.852 -1.054 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.717 -6.812 -2.124 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.240 -5.846 -2.361 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.457 -5.334 -1.167 1.00 0.00 H new ATOM 333 N HIS A 32 5.479 -6.816 1.531 1.00 0.00 N ATOM 334 CA HIS A 32 6.354 -7.258 2.610 1.00 0.00 C ATOM 335 C HIS A 32 5.654 -8.329 3.465 1.00 0.00 C ATOM 336 O HIS A 32 6.315 -9.114 4.145 1.00 0.00 O ATOM 337 CB HIS A 32 6.791 -6.040 3.452 1.00 0.00 C ATOM 338 CG HIS A 32 6.813 -6.256 4.939 1.00 0.00 C ATOM 339 ND1 HIS A 32 5.852 -6.678 5.794 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 7.921 -5.997 5.714 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 6.390 -6.664 7.058 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 7.643 -6.249 6.981 1.00 0.00 N flip ATOM 0 H HIS A 32 5.078 -5.888 1.667 1.00 0.00 H new ATOM 0 HA HIS A 32 7.249 -7.717 2.191 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.788 -5.738 3.132 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.120 -5.209 3.233 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.902 -6.955 5.545 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.871 -5.642 5.343 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.875 -6.945 7.964 1.00 0.00 H new ATOM 351 N LYS A 33 4.314 -8.376 3.403 1.00 0.00 N ATOM 352 CA LYS A 33 3.546 -9.376 4.156 1.00 0.00 C ATOM 353 C LYS A 33 3.121 -10.521 3.236 1.00 0.00 C ATOM 354 O LYS A 33 3.162 -11.691 3.626 1.00 0.00 O ATOM 355 CB LYS A 33 2.322 -8.752 4.865 1.00 0.00 C ATOM 356 CG LYS A 33 1.467 -7.842 4.011 1.00 0.00 C ATOM 357 CD LYS A 33 -0.010 -8.215 4.096 1.00 0.00 C ATOM 358 CE LYS A 33 -0.363 -9.369 3.162 1.00 0.00 C ATOM 359 NZ LYS A 33 0.035 -9.098 1.782 1.00 0.00 N ATOM 0 H LYS A 33 3.746 -7.739 2.845 1.00 0.00 H new ATOM 0 HA LYS A 33 4.196 -9.775 4.935 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.695 -9.558 5.246 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.674 -8.187 5.728 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.601 -6.809 4.332 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.798 -7.899 2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.256 -8.490 5.122 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.618 -7.346 3.845 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.127 -10.279 3.509 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.437 -9.551 3.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.422 -9.964 1.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.793 -8.784 1.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.760 -8.353 1.770 1.00 0.00 H new ATOM 371 N ASN A 34 2.741 -10.177 2.007 1.00 0.00 N ATOM 372 CA ASN A 34 2.335 -11.161 1.013 1.00 0.00 C ATOM 373 C ASN A 34 3.465 -12.137 0.737 1.00 0.00 C ATOM 374 O ASN A 34 3.263 -13.351 0.750 1.00 0.00 O ATOM 375 CB ASN A 34 1.930 -10.469 -0.291 1.00 0.00 C ATOM 376 CG ASN A 34 1.032 -11.331 -1.150 1.00 0.00 C ATOM 377 OD1 ASN A 34 1.341 -11.612 -2.305 1.00 0.00 O ATOM 378 ND2 ASN A 34 -0.084 -11.761 -0.590 1.00 0.00 N ATOM 0 H ASN A 34 2.707 -9.213 1.676 1.00 0.00 H new ATOM 0 HA ASN A 34 1.479 -11.708 1.409 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.418 -9.535 -0.059 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.826 -10.210 -0.854 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.727 -12.350 -1.120 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.303 -11.504 0.373 1.00 0.00 H new ATOM 385 N ARG A 35 4.659 -11.596 0.496 1.00 0.00 N ATOM 386 CA ARG A 35 5.824 -12.429 0.224 1.00 0.00 C ATOM 387 C ARG A 35 6.043 -13.459 1.339 1.00 0.00 C ATOM 388 O ARG A 35 6.594 -14.532 1.097 1.00 0.00 O ATOM 389 CB ARG A 35 7.076 -11.563 0.060 1.00 0.00 C ATOM 390 CG ARG A 35 7.031 -10.648 -1.153 1.00 0.00 C ATOM 391 CD ARG A 35 7.702 -11.281 -2.360 1.00 0.00 C ATOM 392 NE ARG A 35 7.052 -10.889 -3.616 1.00 0.00 N ATOM 393 CZ ARG A 35 7.473 -9.907 -4.413 1.00 0.00 C ATOM 394 NH1 ARG A 35 8.509 -9.163 -4.079 1.00 0.00 N ATOM 395 NH2 ARG A 35 6.836 -9.662 -5.542 1.00 0.00 N ATOM 0 H ARG A 35 4.842 -10.593 0.484 1.00 0.00 H new ATOM 0 HA ARG A 35 5.638 -12.966 -0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.208 -10.957 0.956 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.948 -12.212 -0.017 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.994 -10.414 -1.394 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.523 -9.705 -0.916 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.751 -10.988 -2.387 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.677 -12.366 -2.262 1.00 0.00 H new ATOM 0 HE ARG A 35 6.219 -11.405 -3.899 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.999 -9.336 -3.201 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.820 -8.415 -4.698 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.025 -10.223 -5.802 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.155 -8.912 -6.155 1.00 0.00 H new ATOM 409 N LYS A 36 5.602 -13.131 2.560 1.00 0.00 N ATOM 410 CA LYS A 36 5.749 -14.030 3.698 1.00 0.00 C ATOM 411 C LYS A 36 4.718 -15.153 3.650 1.00 0.00 C ATOM 412 O LYS A 36 5.075 -16.333 3.649 1.00 0.00 O ATOM 413 CB LYS A 36 5.616 -13.254 5.014 1.00 0.00 C ATOM 414 CG LYS A 36 6.469 -12.000 5.094 1.00 0.00 C ATOM 415 CD LYS A 36 6.108 -11.161 6.312 1.00 0.00 C ATOM 416 CE LYS A 36 6.801 -11.662 7.571 1.00 0.00 C ATOM 417 NZ LYS A 36 7.802 -10.680 8.087 1.00 0.00 N ATOM 0 H LYS A 36 5.141 -12.248 2.779 1.00 0.00 H new ATOM 0 HA LYS A 36 6.743 -14.475 3.645 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.571 -12.977 5.154 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.884 -13.914 5.839 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.522 -12.277 5.140 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.334 -11.408 4.189 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.386 -10.122 6.133 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.028 -11.181 6.459 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.055 -11.859 8.341 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.298 -12.609 7.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.251 -11.060 8.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.528 -10.511 7.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.325 -9.784 8.314 1.00 0.00 H new ATOM 431 N LEU A 37 3.440 -14.783 3.598 1.00 0.00 N ATOM 432 CA LEU A 37 2.360 -15.770 3.537 1.00 0.00 C ATOM 433 C LEU A 37 2.525 -16.707 2.332 1.00 0.00 C ATOM 434 O LEU A 37 1.955 -17.802 2.305 1.00 0.00 O ATOM 435 CB LEU A 37 1.000 -15.065 3.473 1.00 0.00 C ATOM 436 CG LEU A 37 0.722 -14.079 4.610 1.00 0.00 C ATOM 437 CD1 LEU A 37 0.201 -12.763 4.061 1.00 0.00 C ATOM 438 CD2 LEU A 37 -0.272 -14.672 5.596 1.00 0.00 C ATOM 0 H LEU A 37 3.126 -13.812 3.597 1.00 0.00 H new ATOM 0 HA LEU A 37 2.409 -16.374 4.443 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.930 -14.531 2.525 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.216 -15.822 3.471 1.00 0.00 H new ATOM 0 HG LEU A 37 1.658 -13.887 5.134 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.009 -12.075 4.885 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.943 -12.329 3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.724 -12.939 3.512 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.459 -13.958 6.398 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.207 -14.892 5.082 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.136 -15.591 6.016 1.00 0.00 H new ATOM 469 N GLU A 39 5.144 -18.305 1.541 1.00 0.00 N ATOM 470 CA GLU A 39 5.963 -19.454 1.924 1.00 0.00 C ATOM 471 C GLU A 39 5.086 -20.560 2.519 1.00 0.00 C ATOM 472 O GLU A 39 5.417 -21.742 2.440 1.00 0.00 O ATOM 473 CB GLU A 39 7.045 -19.035 2.924 1.00 0.00 C ATOM 474 CG GLU A 39 8.464 -19.192 2.390 1.00 0.00 C ATOM 475 CD GLU A 39 9.288 -20.192 3.181 1.00 0.00 C ATOM 476 OE1 GLU A 39 8.997 -21.403 3.093 1.00 0.00 O ATOM 477 OE2 GLU A 39 10.224 -19.762 3.885 1.00 0.00 O ATOM 0 HA GLU A 39 6.452 -19.841 1.030 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.885 -17.994 3.205 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.939 -19.630 3.831 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.421 -19.508 1.348 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.963 -18.223 2.409 1.00 0.00 H new ATOM 484 N ILE A 40 3.959 -20.158 3.114 1.00 0.00 N ATOM 485 CA ILE A 40 3.024 -21.102 3.722 1.00 0.00 C ATOM 486 C ILE A 40 1.832 -21.407 2.804 1.00 0.00 C ATOM 487 O ILE A 40 1.242 -22.484 2.892 1.00 0.00 O ATOM 488 CB ILE A 40 2.508 -20.575 5.078 1.00 0.00 C ATOM 489 CG1 ILE A 40 3.675 -20.383 6.050 1.00 0.00 C ATOM 490 CG2 ILE A 40 1.478 -21.527 5.674 1.00 0.00 C ATOM 491 CD1 ILE A 40 4.631 -21.558 6.102 1.00 0.00 C ATOM 0 H ILE A 40 3.674 -19.181 3.186 1.00 0.00 H new ATOM 0 HA ILE A 40 3.577 -22.028 3.881 1.00 0.00 H new ATOM 0 HB ILE A 40 2.026 -19.612 4.909 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.229 -19.489 5.765 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.277 -20.206 7.049 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.129 -21.134 6.629 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.634 -21.623 4.991 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.933 -22.505 5.829 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.430 -21.346 6.812 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.092 -22.452 6.418 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.059 -21.723 5.113 1.00 0.00 H new ATOM 503 N ILE A 41 1.492 -20.460 1.918 1.00 0.00 N ATOM 504 CA ILE A 41 0.381 -20.624 0.979 1.00 0.00 C ATOM 505 C ILE A 41 -0.889 -21.131 1.683 1.00 0.00 C ATOM 506 O ILE A 41 -1.215 -22.321 1.666 1.00 0.00 O ATOM 507 CB ILE A 41 0.791 -21.575 -0.165 1.00 0.00 C ATOM 508 CG1 ILE A 41 1.773 -20.879 -1.112 1.00 0.00 C ATOM 509 CG2 ILE A 41 -0.420 -22.080 -0.941 1.00 0.00 C ATOM 510 CD1 ILE A 41 1.183 -19.694 -1.846 1.00 0.00 C ATOM 0 H ILE A 41 1.977 -19.567 1.835 1.00 0.00 H new ATOM 0 HA ILE A 41 0.148 -19.646 0.559 1.00 0.00 H new ATOM 0 HB ILE A 41 1.280 -22.438 0.286 1.00 0.00 H new ATOM 0 HG12 ILE A 41 2.639 -20.545 -0.540 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.133 -21.603 -1.842 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.090 -22.746 -1.738 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.084 -22.621 -0.267 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.954 -21.234 -1.374 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.940 -19.255 -2.496 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.335 -20.023 -2.447 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.849 -18.949 -1.124 1.00 0.00 H new