USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 198 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 1 ARG N :NH3+ -160:sc= 0.00631 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 89:sc= 1.17 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.561 0.139 -0.455 1.00 70.53 N ATOM 2 CA ARG A 1 1.544 -0.038 -1.518 1.00 11.44 C ATOM 3 C ARG A 1 0.881 -0.552 -2.792 1.00 73.00 C ATOM 4 O ARG A 1 -0.343 -0.666 -2.864 1.00 62.20 O ATOM 5 CB ARG A 1 2.639 -1.008 -1.072 1.00 61.43 C ATOM 6 CG ARG A 1 4.026 -0.387 -1.036 1.00 72.15 C ATOM 7 CD ARG A 1 4.826 -0.880 0.159 1.00 64.13 C ATOM 8 NE ARG A 1 6.170 -0.308 0.191 1.00 13.14 N ATOM 9 CZ ARG A 1 7.131 -0.735 1.002 1.00 20.33 C ATOM 10 NH1 ARG A 1 6.899 -1.734 1.843 1.00 74.24 N ATOM 11 NH2 ARG A 1 8.328 -0.164 0.973 1.00 1.43 N ATOM 0 H1 ARG A 1 0.941 0.786 0.265 1.00 70.53 H new ATOM 0 H2 ARG A 1 -0.313 0.538 -0.853 1.00 70.53 H new ATOM 0 H3 ARG A 1 0.353 -0.781 -0.018 1.00 70.53 H new ATOM 0 HA ARG A 1 1.992 0.933 -1.730 1.00 11.44 H new ATOM 0 HB2 ARG A 1 2.394 -1.387 -0.080 1.00 61.43 H new ATOM 0 HB3 ARG A 1 2.651 -1.864 -1.747 1.00 61.43 H new ATOM 0 HG2 ARG A 1 4.558 -0.629 -1.956 1.00 72.15 H new ATOM 0 HG3 ARG A 1 3.939 0.699 -0.994 1.00 72.15 H new ATOM 0 HD2 ARG A 1 4.300 -0.622 1.078 1.00 64.13 H new ATOM 0 HD3 ARG A 1 4.895 -1.967 0.125 1.00 64.13 H new ATOM 0 HE ARG A 1 6.382 0.461 -0.444 1.00 13.14 H new ATOM 0 HH11 ARG A 1 5.980 -2.177 1.868 1.00 74.24 H new ATOM 0 HH12 ARG A 1 7.639 -2.060 2.465 1.00 74.24 H new ATOM 0 HH21 ARG A 1 8.511 0.604 0.327 1.00 1.43 H new ATOM 0 HH22 ARG A 1 9.065 -0.493 1.596 1.00 1.43 H new ATOM 25 N TRP A 2 1.696 -0.860 -3.794 1.00 2.11 N ATOM 26 CA TRP A 2 1.188 -1.362 -5.066 1.00 5.41 C ATOM 27 C TRP A 2 0.845 -2.844 -4.968 1.00 52.23 C ATOM 28 O TRP A 2 0.105 -3.376 -5.796 1.00 52.21 O ATOM 29 CB TRP A 2 2.218 -1.136 -6.174 1.00 42.02 C ATOM 30 CG TRP A 2 1.763 -1.623 -7.516 1.00 74.14 C ATOM 31 CD1 TRP A 2 2.054 -2.826 -8.094 1.00 33.02 C ATOM 32 CD2 TRP A 2 0.937 -0.918 -8.449 1.00 14.51 C ATOM 33 NE1 TRP A 2 1.458 -2.911 -9.329 1.00 43.33 N ATOM 34 CE2 TRP A 2 0.767 -1.753 -9.570 1.00 75.21 C ATOM 35 CE3 TRP A 2 0.322 0.338 -8.445 1.00 63.43 C ATOM 36 CZ2 TRP A 2 0.009 -1.372 -10.675 1.00 4.35 C ATOM 37 CZ3 TRP A 2 -0.429 0.715 -9.542 1.00 64.13 C ATOM 38 CH2 TRP A 2 -0.581 -0.137 -10.644 1.00 64.31 C ATOM 0 H TRP A 2 2.711 -0.771 -3.751 1.00 2.11 H new ATOM 0 HA TRP A 2 0.278 -0.813 -5.308 1.00 5.41 H new ATOM 0 HB2 TRP A 2 2.443 -0.072 -6.239 1.00 42.02 H new ATOM 0 HB3 TRP A 2 3.145 -1.643 -5.907 1.00 42.02 H new ATOM 0 HD1 TRP A 2 2.663 -3.597 -7.646 1.00 33.02 H new ATOM 0 HE1 TRP A 2 1.520 -3.707 -9.964 1.00 43.33 H new ATOM 0 HE3 TRP A 2 0.432 1.001 -7.600 1.00 63.43 H new ATOM 0 HZ2 TRP A 2 -0.109 -2.027 -11.525 1.00 4.35 H new ATOM 0 HZ3 TRP A 2 -0.907 1.683 -9.550 1.00 64.13 H new ATOM 0 HH2 TRP A 2 -1.175 0.187 -11.486 1.00 64.31 H new ATOM 49 N LYS A 3 1.386 -3.507 -3.952 1.00 1.41 N ATOM 50 CA LYS A 3 1.136 -4.928 -3.745 1.00 13.04 C ATOM 51 C LYS A 3 -0.349 -5.191 -3.513 1.00 41.12 C ATOM 52 O LYS A 3 -0.885 -6.208 -3.953 1.00 64.14 O ATOM 53 CB LYS A 3 1.947 -5.441 -2.553 1.00 22.30 C ATOM 54 CG LYS A 3 1.390 -5.011 -1.207 1.00 44.41 C ATOM 55 CD LYS A 3 2.204 -5.582 -0.058 1.00 44.12 C ATOM 56 CE LYS A 3 1.454 -6.695 0.657 1.00 21.00 C ATOM 57 NZ LYS A 3 1.844 -8.040 0.152 1.00 23.51 N ATOM 0 H LYS A 3 2.001 -3.082 -3.258 1.00 1.41 H new ATOM 0 HA LYS A 3 1.446 -5.461 -4.644 1.00 13.04 H new ATOM 0 HB2 LYS A 3 1.983 -6.530 -2.591 1.00 22.30 H new ATOM 0 HB3 LYS A 3 2.973 -5.085 -2.642 1.00 22.30 H new ATOM 0 HG2 LYS A 3 1.385 -3.923 -1.145 1.00 44.41 H new ATOM 0 HG3 LYS A 3 0.354 -5.340 -1.119 1.00 44.41 H new ATOM 0 HD2 LYS A 3 3.151 -5.965 -0.437 1.00 44.12 H new ATOM 0 HD3 LYS A 3 2.442 -4.789 0.650 1.00 44.12 H new ATOM 0 HE2 LYS A 3 1.652 -6.637 1.727 1.00 21.00 H new ATOM 0 HE3 LYS A 3 0.381 -6.554 0.524 1.00 21.00 H new ATOM 0 HZ1 LYS A 3 1.311 -8.771 0.664 1.00 23.51 H new ATOM 0 HZ2 LYS A 3 1.631 -8.104 -0.864 1.00 23.51 H new ATOM 0 HZ3 LYS A 3 2.863 -8.185 0.302 1.00 23.51 H new ATOM 71 N ARG A 4 -1.008 -4.267 -2.821 1.00 60.24 N ATOM 72 CA ARG A 4 -2.431 -4.400 -2.532 1.00 42.44 C ATOM 73 C ARG A 4 -3.269 -4.076 -3.766 1.00 24.10 C ATOM 74 O ARG A 4 -4.378 -4.586 -3.927 1.00 61.03 O ATOM 75 CB ARG A 4 -2.826 -3.477 -1.378 1.00 34.42 C ATOM 76 CG ARG A 4 -4.329 -3.365 -1.175 1.00 64.12 C ATOM 77 CD ARG A 4 -4.693 -3.357 0.301 1.00 24.23 C ATOM 78 NE ARG A 4 -4.148 -2.192 0.993 1.00 22.00 N ATOM 79 CZ ARG A 4 -4.476 -1.855 2.235 1.00 11.12 C ATOM 80 NH1 ARG A 4 -5.342 -2.591 2.919 1.00 42.34 N ATOM 81 NH2 ARG A 4 -3.938 -0.780 2.797 1.00 44.14 N ATOM 0 H ARG A 4 -0.580 -3.419 -2.450 1.00 60.24 H new ATOM 0 HA ARG A 4 -2.623 -5.434 -2.245 1.00 42.44 H new ATOM 0 HB2 ARG A 4 -2.370 -3.843 -0.458 1.00 34.42 H new ATOM 0 HB3 ARG A 4 -2.418 -2.483 -1.562 1.00 34.42 H new ATOM 0 HG2 ARG A 4 -4.694 -2.452 -1.646 1.00 64.12 H new ATOM 0 HG3 ARG A 4 -4.827 -4.199 -1.669 1.00 64.12 H new ATOM 0 HD2 ARG A 4 -5.778 -3.367 0.407 1.00 24.23 H new ATOM 0 HD3 ARG A 4 -4.319 -4.266 0.772 1.00 24.23 H new ATOM 0 HE ARG A 4 -3.479 -1.605 0.495 1.00 22.00 H new ATOM 0 HH11 ARG A 4 -5.758 -3.418 2.491 1.00 42.34 H new ATOM 0 HH12 ARG A 4 -5.592 -2.330 3.873 1.00 42.34 H new ATOM 0 HH21 ARG A 4 -3.271 -0.211 2.275 1.00 44.14 H new ATOM 0 HH22 ARG A 4 -4.191 -0.523 3.751 1.00 44.14 H new ATOM 95 N HIS A 5 -2.731 -3.225 -4.634 1.00 4.12 N ATOM 96 CA HIS A 5 -3.429 -2.833 -5.853 1.00 64.12 C ATOM 97 C HIS A 5 -3.158 -3.828 -6.978 1.00 32.24 C ATOM 98 O HIS A 5 -3.928 -3.923 -7.934 1.00 10.21 O ATOM 99 CB HIS A 5 -2.999 -1.430 -6.284 1.00 22.34 C ATOM 100 CG HIS A 5 -4.001 -0.368 -5.951 1.00 30.34 C ATOM 101 ND1 HIS A 5 -4.370 -0.060 -4.658 1.00 62.12 N ATOM 102 CD2 HIS A 5 -4.712 0.461 -6.751 1.00 23.52 C ATOM 103 CE1 HIS A 5 -5.265 0.911 -4.678 1.00 11.12 C ATOM 104 NE2 HIS A 5 -5.490 1.245 -5.936 1.00 3.43 N ATOM 0 H HIS A 5 -1.814 -2.794 -4.516 1.00 4.12 H new ATOM 0 HA HIS A 5 -4.499 -2.829 -5.644 1.00 64.12 H new ATOM 0 HB2 HIS A 5 -2.051 -1.186 -5.805 1.00 22.34 H new ATOM 0 HB3 HIS A 5 -2.823 -1.427 -7.360 1.00 22.34 H new ATOM 0 HD2 HIS A 5 -4.674 0.499 -7.830 1.00 23.52 H new ATOM 0 HE1 HIS A 5 -5.733 1.356 -3.813 1.00 11.12 H new ATOM 0 HE2 HIS A 5 -6.137 1.968 -6.251 1.00 3.43 H new ATOM 112 N ILE A 6 -2.060 -4.567 -6.856 1.00 14.10 N ATOM 113 CA ILE A 6 -1.690 -5.555 -7.862 1.00 4.52 C ATOM 114 C ILE A 6 -2.133 -6.954 -7.448 1.00 44.30 C ATOM 115 O ILE A 6 -2.540 -7.760 -8.284 1.00 50.24 O ATOM 116 CB ILE A 6 -0.170 -5.562 -8.110 1.00 4.10 C ATOM 117 CG1 ILE A 6 0.171 -6.466 -9.296 1.00 41.15 C ATOM 118 CG2 ILE A 6 0.569 -6.018 -6.860 1.00 52.15 C ATOM 119 CD1 ILE A 6 1.573 -7.032 -9.242 1.00 35.54 C ATOM 0 H ILE A 6 -1.412 -4.500 -6.071 1.00 14.10 H new ATOM 0 HA ILE A 6 -2.199 -5.274 -8.784 1.00 4.52 H new ATOM 0 HB ILE A 6 0.149 -4.547 -8.347 1.00 4.10 H new ATOM 0 HG12 ILE A 6 -0.543 -7.289 -9.332 1.00 41.15 H new ATOM 0 HG13 ILE A 6 0.052 -5.900 -10.220 1.00 41.15 H new ATOM 0 HG21 ILE A 6 1.642 -6.018 -7.051 1.00 52.15 H new ATOM 0 HG22 ILE A 6 0.347 -5.338 -6.038 1.00 52.15 H new ATOM 0 HG23 ILE A 6 0.248 -7.025 -6.595 1.00 52.15 H new ATOM 0 HD11 ILE A 6 1.745 -7.663 -10.114 1.00 35.54 H new ATOM 0 HD12 ILE A 6 2.295 -6.215 -9.237 1.00 35.54 H new ATOM 0 HD13 ILE A 6 1.691 -7.626 -8.336 1.00 35.54 H new ATOM 131 N SER A 7 -2.052 -7.235 -6.151 1.00 44.14 N ATOM 132 CA SER A 7 -2.442 -8.538 -5.626 1.00 14.21 C ATOM 133 C SER A 7 -3.840 -8.919 -6.104 1.00 32.23 C ATOM 134 O SER A 7 -4.085 -10.062 -6.488 1.00 35.24 O ATOM 135 CB SER A 7 -2.399 -8.529 -4.097 1.00 4.53 C ATOM 136 OG SER A 7 -1.086 -8.776 -3.623 1.00 12.34 O ATOM 0 H SER A 7 -1.720 -6.578 -5.445 1.00 44.14 H new ATOM 0 HA SER A 7 -1.734 -9.279 -5.998 1.00 14.21 H new ATOM 0 HB2 SER A 7 -2.748 -7.565 -3.726 1.00 4.53 H new ATOM 0 HB3 SER A 7 -3.079 -9.286 -3.706 1.00 4.53 H new ATOM 0 HG SER A 7 -0.602 -7.928 -3.544 1.00 12.34 H new ATOM 142 N GLU A 8 -4.752 -7.953 -6.076 1.00 54.43 N ATOM 143 CA GLU A 8 -6.126 -8.187 -6.506 1.00 31.23 C ATOM 144 C GLU A 8 -6.237 -8.138 -8.027 1.00 3.51 C ATOM 145 O GLU A 8 -7.090 -8.798 -8.619 1.00 22.14 O ATOM 146 CB GLU A 8 -7.063 -7.151 -5.881 1.00 71.12 C ATOM 147 CG GLU A 8 -8.465 -7.168 -6.466 1.00 34.12 C ATOM 148 CD GLU A 8 -9.543 -7.145 -5.399 1.00 4.31 C ATOM 149 OE1 GLU A 8 -10.252 -6.122 -5.296 1.00 34.33 O ATOM 150 OE2 GLU A 8 -9.676 -8.148 -4.667 1.00 42.23 O ATOM 0 H GLU A 8 -4.565 -7.001 -5.760 1.00 54.43 H new ATOM 0 HA GLU A 8 -6.420 -9.181 -6.170 1.00 31.23 H new ATOM 0 HB2 GLU A 8 -7.124 -7.329 -4.807 1.00 71.12 H new ATOM 0 HB3 GLU A 8 -6.634 -6.158 -6.015 1.00 71.12 H new ATOM 0 HG2 GLU A 8 -8.591 -6.307 -7.123 1.00 34.12 H new ATOM 0 HG3 GLU A 8 -8.587 -8.059 -7.081 1.00 34.12 H new ATOM 157 N GLN A 9 -5.368 -7.349 -8.652 1.00 32.20 N ATOM 158 CA GLN A 9 -5.369 -7.212 -10.104 1.00 31.24 C ATOM 159 C GLN A 9 -4.773 -8.449 -10.768 1.00 2.15 C ATOM 160 O GLN A 9 -5.436 -9.124 -11.556 1.00 41.12 O ATOM 161 CB GLN A 9 -4.584 -5.967 -10.520 1.00 15.20 C ATOM 162 CG GLN A 9 -4.339 -5.875 -12.017 1.00 41.14 C ATOM 163 CD GLN A 9 -3.522 -4.657 -12.401 1.00 54.41 C ATOM 164 OE1 GLN A 9 -2.483 -4.378 -11.802 1.00 52.43 O ATOM 165 NE2 GLN A 9 -3.989 -3.923 -13.405 1.00 20.02 N ATOM 0 H GLN A 9 -4.655 -6.796 -8.176 1.00 32.20 H new ATOM 0 HA GLN A 9 -6.403 -7.108 -10.433 1.00 31.24 H new ATOM 0 HB2 GLN A 9 -5.127 -5.080 -10.194 1.00 15.20 H new ATOM 0 HB3 GLN A 9 -3.625 -5.962 -10.002 1.00 15.20 H new ATOM 0 HG2 GLN A 9 -3.823 -6.774 -12.353 1.00 41.14 H new ATOM 0 HG3 GLN A 9 -5.297 -5.844 -12.537 1.00 41.14 H new ATOM 0 HE21 GLN A 9 -4.854 -4.191 -13.873 1.00 20.02 H new ATOM 0 HE22 GLN A 9 -3.482 -3.091 -13.708 1.00 20.02 H new ATOM 174 N LEU A 10 -3.518 -8.741 -10.444 1.00 42.42 N ATOM 175 CA LEU A 10 -2.831 -9.897 -11.010 1.00 0.14 C ATOM 176 C LEU A 10 -3.586 -11.185 -10.698 1.00 55.14 C ATOM 177 O LEU A 10 -3.377 -12.211 -11.345 1.00 63.04 O ATOM 178 CB LEU A 10 -1.404 -9.984 -10.464 1.00 75.43 C ATOM 179 CG LEU A 10 -1.271 -10.379 -8.993 1.00 73.42 C ATOM 180 CD1 LEU A 10 -1.112 -11.886 -8.857 1.00 54.23 C ATOM 181 CD2 LEU A 10 -0.096 -9.657 -8.351 1.00 63.23 C ATOM 0 H LEU A 10 -2.956 -8.193 -9.793 1.00 42.42 H new ATOM 0 HA LEU A 10 -2.793 -9.773 -12.092 1.00 0.14 H new ATOM 0 HB2 LEU A 10 -0.850 -10.705 -11.065 1.00 75.43 H new ATOM 0 HB3 LEU A 10 -0.923 -9.016 -10.604 1.00 75.43 H new ATOM 0 HG LEU A 10 -2.182 -10.082 -8.473 1.00 73.42 H new ATOM 0 HD11 LEU A 10 -1.019 -12.148 -7.803 1.00 54.23 H new ATOM 0 HD12 LEU A 10 -1.985 -12.384 -9.279 1.00 54.23 H new ATOM 0 HD13 LEU A 10 -0.218 -12.207 -9.391 1.00 54.23 H new ATOM 0 HD21 LEU A 10 -0.017 -9.950 -7.304 1.00 63.23 H new ATOM 0 HD22 LEU A 10 0.823 -9.922 -8.873 1.00 63.23 H new ATOM 0 HD23 LEU A 10 -0.252 -8.580 -8.415 1.00 63.23 H new ATOM 193 N ARG A 11 -4.467 -11.123 -9.705 1.00 54.22 N ATOM 194 CA ARG A 11 -5.255 -12.284 -9.309 1.00 11.21 C ATOM 195 C ARG A 11 -6.361 -12.562 -10.323 1.00 22.41 C ATOM 196 O ARG A 11 -6.566 -13.704 -10.735 1.00 22.44 O ATOM 197 CB ARG A 11 -5.863 -12.065 -7.922 1.00 72.14 C ATOM 198 CG ARG A 11 -6.898 -13.111 -7.539 1.00 41.53 C ATOM 199 CD ARG A 11 -6.652 -13.650 -6.139 1.00 75.30 C ATOM 200 NE ARG A 11 -5.348 -14.297 -6.023 1.00 34.44 N ATOM 201 CZ ARG A 11 -4.950 -14.959 -4.942 1.00 11.12 C ATOM 202 NH1 ARG A 11 -5.751 -15.061 -3.890 1.00 40.41 N ATOM 203 NH2 ARG A 11 -3.748 -15.521 -4.912 1.00 15.02 N ATOM 0 H ARG A 11 -4.653 -10.281 -9.160 1.00 54.22 H new ATOM 0 HA ARG A 11 -4.591 -13.148 -9.275 1.00 11.21 H new ATOM 0 HB2 ARG A 11 -5.065 -12.067 -7.180 1.00 72.14 H new ATOM 0 HB3 ARG A 11 -6.326 -11.079 -7.889 1.00 72.14 H new ATOM 0 HG2 ARG A 11 -7.895 -12.674 -7.592 1.00 41.53 H new ATOM 0 HG3 ARG A 11 -6.871 -13.931 -8.256 1.00 41.53 H new ATOM 0 HD2 ARG A 11 -6.717 -12.834 -5.420 1.00 75.30 H new ATOM 0 HD3 ARG A 11 -7.435 -14.364 -5.883 1.00 75.30 H new ATOM 0 HE ARG A 11 -4.708 -14.237 -6.815 1.00 34.44 H new ATOM 0 HH11 ARG A 11 -6.676 -14.631 -3.909 1.00 40.41 H new ATOM 0 HH12 ARG A 11 -5.443 -15.570 -3.062 1.00 40.41 H new ATOM 0 HH21 ARG A 11 -3.129 -15.445 -5.719 1.00 15.02 H new ATOM 0 HH22 ARG A 11 -3.443 -16.029 -4.082 1.00 15.02 H new ATOM 217 N ARG A 12 -7.070 -11.511 -10.720 1.00 75.45 N ATOM 218 CA ARG A 12 -8.156 -11.643 -11.685 1.00 32.15 C ATOM 219 C ARG A 12 -7.818 -10.921 -12.986 1.00 35.13 C ATOM 220 O ARG A 12 -7.582 -11.554 -14.015 1.00 2.12 O ATOM 221 CB ARG A 12 -9.455 -11.084 -11.101 1.00 73.31 C ATOM 222 CG ARG A 12 -9.929 -11.817 -9.857 1.00 21.33 C ATOM 223 CD ARG A 12 -11.057 -11.068 -9.164 1.00 61.44 C ATOM 224 NE ARG A 12 -11.010 -11.228 -7.713 1.00 53.15 N ATOM 225 CZ ARG A 12 -11.848 -10.621 -6.880 1.00 44.41 C ATOM 226 NH1 ARG A 12 -12.792 -9.818 -7.352 1.00 3.04 N ATOM 227 NH2 ARG A 12 -11.742 -10.816 -5.572 1.00 22.01 N ATOM 0 H ARG A 12 -6.913 -10.559 -10.389 1.00 75.45 H new ATOM 0 HA ARG A 12 -8.289 -12.703 -11.902 1.00 32.15 H new ATOM 0 HB2 ARG A 12 -9.311 -10.031 -10.859 1.00 73.31 H new ATOM 0 HB3 ARG A 12 -10.235 -11.133 -11.860 1.00 73.31 H new ATOM 0 HG2 ARG A 12 -10.268 -12.816 -10.129 1.00 21.33 H new ATOM 0 HG3 ARG A 12 -9.095 -11.941 -9.166 1.00 21.33 H new ATOM 0 HD2 ARG A 12 -10.996 -10.009 -9.414 1.00 61.44 H new ATOM 0 HD3 ARG A 12 -12.015 -11.429 -9.538 1.00 61.44 H new ATOM 0 HE ARG A 12 -10.295 -11.839 -7.318 1.00 53.15 H new ATOM 0 HH11 ARG A 12 -12.876 -9.665 -8.357 1.00 3.04 H new ATOM 0 HH12 ARG A 12 -13.434 -9.353 -6.710 1.00 3.04 H new ATOM 0 HH21 ARG A 12 -11.017 -11.432 -5.205 1.00 22.01 H new ATOM 0 HH22 ARG A 12 -12.386 -10.350 -4.933 1.00 22.01 H new ATOM 241 N ARG A 13 -7.799 -9.593 -12.932 1.00 23.33 N ATOM 242 CA ARG A 13 -7.492 -8.785 -14.106 1.00 20.41 C ATOM 243 C ARG A 13 -5.987 -8.569 -14.239 1.00 73.31 C ATOM 244 O ARG A 13 -5.502 -7.442 -14.148 1.00 4.24 O ATOM 245 CB ARG A 13 -8.207 -7.435 -14.023 1.00 64.32 C ATOM 246 CG ARG A 13 -7.861 -6.639 -12.776 1.00 1.32 C ATOM 247 CD ARG A 13 -9.025 -6.601 -11.798 1.00 71.52 C ATOM 248 NE ARG A 13 -10.173 -5.879 -12.341 1.00 5.14 N ATOM 249 CZ ARG A 13 -10.192 -4.564 -12.526 1.00 41.23 C ATOM 250 NH1 ARG A 13 -9.132 -3.831 -12.215 1.00 65.30 N ATOM 251 NH2 ARG A 13 -11.274 -3.979 -13.025 1.00 4.33 N ATOM 0 H ARG A 13 -7.993 -9.054 -12.088 1.00 23.33 H new ATOM 0 HA ARG A 13 -7.844 -9.321 -14.988 1.00 20.41 H new ATOM 0 HB2 ARG A 13 -7.953 -6.844 -14.903 1.00 64.32 H new ATOM 0 HB3 ARG A 13 -9.284 -7.601 -14.051 1.00 64.32 H new ATOM 0 HG2 ARG A 13 -6.991 -7.081 -12.291 1.00 1.32 H new ATOM 0 HG3 ARG A 13 -7.587 -5.622 -13.057 1.00 1.32 H new ATOM 0 HD2 ARG A 13 -9.322 -7.620 -11.549 1.00 71.52 H new ATOM 0 HD3 ARG A 13 -8.704 -6.127 -10.871 1.00 71.52 H new ATOM 0 HE ARG A 13 -11.005 -6.414 -12.592 1.00 5.14 H new ATOM 0 HH11 ARG A 13 -8.298 -4.277 -11.832 1.00 65.30 H new ATOM 0 HH12 ARG A 13 -9.150 -2.821 -12.358 1.00 65.30 H new ATOM 0 HH21 ARG A 13 -12.091 -4.539 -13.267 1.00 4.33 H new ATOM 0 HH22 ARG A 13 -11.288 -2.969 -13.167 1.00 4.33 H new ATOM 265 N ASP A 14 -5.256 -9.657 -14.455 1.00 43.20 N ATOM 266 CA ASP A 14 -3.806 -9.587 -14.601 1.00 54.34 C ATOM 267 C ASP A 14 -3.425 -9.026 -15.968 1.00 22.40 C ATOM 268 O ASP A 14 -2.745 -9.688 -16.753 1.00 2.41 O ATOM 269 CB ASP A 14 -3.186 -10.972 -14.413 1.00 2.22 C ATOM 270 CG ASP A 14 -3.926 -12.048 -15.183 1.00 11.33 C ATOM 271 OD1 ASP A 14 -4.746 -12.761 -14.567 1.00 1.13 O ATOM 272 OD2 ASP A 14 -3.686 -12.176 -16.401 1.00 54.13 O ATOM 0 H ASP A 14 -5.643 -10.598 -14.533 1.00 43.20 H new ATOM 0 HA ASP A 14 -3.419 -8.918 -13.833 1.00 54.34 H new ATOM 0 HB2 ASP A 14 -2.146 -10.948 -14.737 1.00 2.22 H new ATOM 0 HB3 ASP A 14 -3.184 -11.225 -13.353 1.00 2.22 H new ATOM 277 N ARG A 15 -3.868 -7.805 -16.246 1.00 1.43 N ATOM 278 CA ARG A 15 -3.575 -7.157 -17.518 1.00 43.43 C ATOM 279 C ARG A 15 -2.339 -6.269 -17.405 1.00 25.35 C ATOM 280 O ARG A 15 -1.838 -5.753 -18.404 1.00 44.23 O ATOM 281 CB ARG A 15 -4.773 -6.324 -17.979 1.00 4.02 C ATOM 282 CG ARG A 15 -6.109 -7.020 -17.784 1.00 34.42 C ATOM 283 CD ARG A 15 -7.266 -6.145 -18.242 1.00 64.31 C ATOM 284 NE ARG A 15 -8.427 -6.937 -18.640 1.00 44.34 N ATOM 285 CZ ARG A 15 -9.574 -6.405 -19.046 1.00 13.01 C ATOM 286 NH1 ARG A 15 -9.714 -5.088 -19.107 1.00 3.11 N ATOM 287 NH2 ARG A 15 -10.586 -7.191 -19.392 1.00 64.30 N ATOM 0 H ARG A 15 -4.432 -7.244 -15.607 1.00 1.43 H new ATOM 0 HA ARG A 15 -3.376 -7.935 -18.255 1.00 43.43 H new ATOM 0 HB2 ARG A 15 -4.781 -5.381 -17.432 1.00 4.02 H new ATOM 0 HB3 ARG A 15 -4.651 -6.080 -19.034 1.00 4.02 H new ATOM 0 HG2 ARG A 15 -6.117 -7.957 -18.341 1.00 34.42 H new ATOM 0 HG3 ARG A 15 -6.238 -7.274 -16.732 1.00 34.42 H new ATOM 0 HD2 ARG A 15 -7.549 -5.467 -17.437 1.00 64.31 H new ATOM 0 HD3 ARG A 15 -6.944 -5.527 -19.080 1.00 64.31 H new ATOM 0 HE ARG A 15 -8.353 -7.954 -18.604 1.00 44.34 H new ATOM 0 HH11 ARG A 15 -8.939 -4.480 -18.842 1.00 3.11 H new ATOM 0 HH12 ARG A 15 -10.596 -4.683 -19.419 1.00 3.11 H new ATOM 0 HH21 ARG A 15 -10.483 -8.205 -19.346 1.00 64.30 H new ATOM 0 HH22 ARG A 15 -11.467 -6.781 -19.704 1.00 64.30 H new ATOM 301 N LEU A 16 -1.852 -6.096 -16.181 1.00 22.03 N ATOM 302 CA LEU A 16 -0.674 -5.271 -15.935 1.00 52.34 C ATOM 303 C LEU A 16 0.599 -6.002 -16.349 1.00 51.33 C ATOM 304 O LEU A 16 1.598 -5.376 -16.703 1.00 55.43 O ATOM 305 CB LEU A 16 -0.597 -4.885 -14.457 1.00 44.43 C ATOM 306 CG LEU A 16 0.797 -4.555 -13.922 1.00 2.40 C ATOM 307 CD1 LEU A 16 1.377 -3.350 -14.648 1.00 75.41 C ATOM 308 CD2 LEU A 16 0.746 -4.302 -12.422 1.00 44.33 C ATOM 0 H LEU A 16 -2.255 -6.516 -15.343 1.00 22.03 H new ATOM 0 HA LEU A 16 -0.763 -4.366 -16.536 1.00 52.34 H new ATOM 0 HB2 LEU A 16 -1.241 -4.021 -14.294 1.00 44.43 H new ATOM 0 HB3 LEU A 16 -1.007 -5.704 -13.866 1.00 44.43 H new ATOM 0 HG LEU A 16 1.447 -5.411 -14.105 1.00 2.40 H new ATOM 0 HD11 LEU A 16 2.369 -3.130 -14.254 1.00 75.41 H new ATOM 0 HD12 LEU A 16 1.450 -3.568 -15.714 1.00 75.41 H new ATOM 0 HD13 LEU A 16 0.728 -2.487 -14.498 1.00 75.41 H new ATOM 0 HD21 LEU A 16 1.747 -4.069 -12.058 1.00 44.33 H new ATOM 0 HD22 LEU A 16 0.081 -3.463 -12.217 1.00 44.33 H new ATOM 0 HD23 LEU A 16 0.374 -5.193 -11.915 1.00 44.33 H new ATOM 320 N GLN A 17 0.554 -7.329 -16.304 1.00 23.22 N ATOM 321 CA GLN A 17 1.704 -8.145 -16.676 1.00 2.13 C ATOM 322 C GLN A 17 2.237 -7.742 -18.047 1.00 3.44 C ATOM 323 O GLN A 17 3.448 -7.676 -18.258 1.00 4.14 O ATOM 324 CB GLN A 17 1.325 -9.627 -16.679 1.00 4.14 C ATOM 325 CG GLN A 17 2.027 -10.436 -15.600 1.00 33.23 C ATOM 326 CD GLN A 17 2.945 -11.499 -16.171 1.00 55.11 C ATOM 327 OE1 GLN A 17 2.638 -12.691 -16.124 1.00 43.32 O ATOM 328 NE2 GLN A 17 4.078 -11.072 -16.715 1.00 61.14 N ATOM 0 H GLN A 17 -0.266 -7.862 -16.014 1.00 23.22 H new ATOM 0 HA GLN A 17 2.489 -7.979 -15.938 1.00 2.13 H new ATOM 0 HB2 GLN A 17 0.247 -9.718 -16.546 1.00 4.14 H new ATOM 0 HB3 GLN A 17 1.563 -10.053 -17.654 1.00 4.14 H new ATOM 0 HG2 GLN A 17 2.606 -9.764 -14.966 1.00 33.23 H new ATOM 0 HG3 GLN A 17 1.280 -10.910 -14.963 1.00 33.23 H new ATOM 0 HE21 GLN A 17 4.291 -10.075 -16.732 1.00 61.14 H new ATOM 0 HE22 GLN A 17 4.735 -11.741 -17.116 1.00 61.14 H new ATOM 337 N ARG A 18 1.325 -7.473 -18.975 1.00 1.20 N ATOM 338 CA ARG A 18 1.704 -7.077 -20.326 1.00 72.42 C ATOM 339 C ARG A 18 1.986 -5.579 -20.395 1.00 70.44 C ATOM 340 O ARG A 18 2.710 -5.115 -21.276 1.00 20.24 O ATOM 341 CB ARG A 18 0.598 -7.445 -21.317 1.00 33.10 C ATOM 342 CG ARG A 18 -0.618 -6.537 -21.237 1.00 14.03 C ATOM 343 CD ARG A 18 -1.913 -7.335 -21.270 1.00 4.23 C ATOM 344 NE ARG A 18 -2.980 -6.618 -21.963 1.00 22.22 N ATOM 345 CZ ARG A 18 -3.097 -6.574 -23.285 1.00 42.32 C ATOM 346 NH1 ARG A 18 -2.217 -7.201 -24.053 1.00 72.54 N ATOM 347 NH2 ARG A 18 -4.096 -5.901 -23.842 1.00 3.52 N ATOM 0 H ARG A 18 0.319 -7.522 -18.816 1.00 1.20 H new ATOM 0 HA ARG A 18 2.615 -7.613 -20.593 1.00 72.42 H new ATOM 0 HB2 ARG A 18 1.002 -7.409 -22.329 1.00 33.10 H new ATOM 0 HB3 ARG A 18 0.286 -8.473 -21.135 1.00 33.10 H new ATOM 0 HG2 ARG A 18 -0.575 -5.949 -20.320 1.00 14.03 H new ATOM 0 HG3 ARG A 18 -0.602 -5.832 -22.068 1.00 14.03 H new ATOM 0 HD2 ARG A 18 -1.738 -8.290 -21.765 1.00 4.23 H new ATOM 0 HD3 ARG A 18 -2.228 -7.557 -20.250 1.00 4.23 H new ATOM 0 HE ARG A 18 -3.673 -6.124 -21.401 1.00 22.22 H new ATOM 0 HH11 ARG A 18 -1.448 -7.719 -23.629 1.00 72.54 H new ATOM 0 HH12 ARG A 18 -2.309 -7.165 -25.068 1.00 72.54 H new ATOM 0 HH21 ARG A 18 -4.775 -5.417 -23.255 1.00 3.52 H new ATOM 0 HH22 ARG A 18 -4.185 -5.868 -24.858 1.00 3.52 H new ATOM 361 N GLN A 19 1.409 -4.830 -19.462 1.00 33.02 N ATOM 362 CA GLN A 19 1.598 -3.385 -19.418 1.00 54.23 C ATOM 363 C GLN A 19 3.048 -3.035 -19.102 1.00 51.42 C ATOM 364 O GLN A 19 3.587 -2.056 -19.618 1.00 14.44 O ATOM 365 CB GLN A 19 0.670 -2.759 -18.375 1.00 23.32 C ATOM 366 CG GLN A 19 -0.781 -2.678 -18.821 1.00 24.10 C ATOM 367 CD GLN A 19 -1.451 -1.388 -18.393 1.00 54.30 C ATOM 368 OE1 GLN A 19 -1.409 -0.386 -19.108 1.00 15.01 O ATOM 369 NE2 GLN A 19 -2.075 -1.405 -17.221 1.00 54.10 N ATOM 0 H GLN A 19 0.807 -5.199 -18.726 1.00 33.02 H new ATOM 0 HA GLN A 19 1.352 -2.982 -20.400 1.00 54.23 H new ATOM 0 HB2 GLN A 19 0.727 -3.341 -17.455 1.00 23.32 H new ATOM 0 HB3 GLN A 19 1.026 -1.756 -18.140 1.00 23.32 H new ATOM 0 HG2 GLN A 19 -0.829 -2.765 -19.906 1.00 24.10 H new ATOM 0 HG3 GLN A 19 -1.332 -3.523 -18.409 1.00 24.10 H new ATOM 0 HE21 GLN A 19 -2.085 -2.257 -16.661 1.00 54.10 H new ATOM 0 HE22 GLN A 19 -2.544 -0.566 -16.881 1.00 54.10 H new ATOM 378 N ALA A 20 3.674 -3.841 -18.251 1.00 42.13 N ATOM 379 CA ALA A 20 5.062 -3.617 -17.868 1.00 5.11 C ATOM 380 C ALA A 20 5.234 -2.260 -17.193 1.00 73.12 C ATOM 381 O ALA A 20 4.275 -1.500 -17.054 1.00 35.11 O ATOM 382 CB ALA A 20 5.970 -3.722 -19.085 1.00 14.41 C ATOM 0 H ALA A 20 3.242 -4.655 -17.814 1.00 42.13 H new ATOM 0 HA ALA A 20 5.343 -4.388 -17.151 1.00 5.11 H new ATOM 0 HB1 ALA A 20 7.004 -3.552 -18.783 1.00 14.41 H new ATOM 0 HB2 ALA A 20 5.878 -4.716 -19.523 1.00 14.41 H new ATOM 0 HB3 ALA A 20 5.679 -2.973 -19.822 1.00 14.41 H new TER 388 ALA A 20