USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 337 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 15 LYS NZ :NH3+ -173:sc= 1.26 (180deg=0) USER MOD Set 1.2: A 33 ASN : amide:sc= 3.26 K(o=4.5,f=-5.4!) USER MOD Single : A 21 HIS : no HE2:sc= -8.07! C(o=-8.1!,f=-3.7!) USER MOD Single : A 24 ASN : amide:sc= -1.46 K(o=-1.5,f=-9.6!) USER MOD Single : A 32 HIS : no HE2:sc= -5.51 X(o=-5.5,f=-5.1!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 161:sc= 0.44 (180deg=0.26) USER MOD Single : A 36 THR OG1 : rot 77:sc= 1.16 USER MOD Single : A 37 THR OG1 : rot 163:sc= 0.0231 USER MOD Single : A 38 THR OG1 : rot -156:sc= -0.346 USER MOD Single : A 45 LYS NZ :NH3+ 158:sc= -0.0764 (180deg=-0.504) USER MOD Single : B 112 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : B 117 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 13 -10.184 -4.677 -0.788 1.00 15.00 N ATOM 22 CA LEU A 13 -9.521 -3.495 -1.322 1.00 15.00 C ATOM 23 C LEU A 13 -9.406 -3.603 -2.838 1.00 15.00 C ATOM 24 O LEU A 13 -9.390 -4.709 -3.382 1.00 15.00 O ATOM 25 CB LEU A 13 -8.122 -3.322 -0.706 1.00 15.00 C ATOM 26 CG LEU A 13 -8.077 -2.824 0.746 1.00 15.00 C ATOM 27 CD1 LEU A 13 -8.976 -1.613 0.932 1.00 15.00 C ATOM 28 CD2 LEU A 13 -8.456 -3.927 1.718 1.00 15.00 C ATOM 0 HA LEU A 13 -10.121 -2.623 -1.064 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -7.605 -4.280 -0.756 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -7.559 -2.624 -1.325 1.00 15.00 H new ATOM 0 HG LEU A 13 -7.051 -2.525 0.962 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -8.927 -1.279 1.968 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -8.644 -0.809 0.276 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -10.003 -1.881 0.686 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -8.415 -3.544 2.738 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -9.467 -4.272 1.501 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -7.759 -4.758 1.615 1.00 15.00 H new ATOM 40 N PRO A 14 -9.324 -2.461 -3.539 1.00 15.00 N ATOM 41 CA PRO A 14 -9.144 -2.403 -4.985 1.00 15.00 C ATOM 42 C PRO A 14 -8.044 -3.251 -5.528 1.00 15.00 C ATOM 43 O PRO A 14 -7.030 -3.528 -4.890 1.00 15.00 O ATOM 44 CB PRO A 14 -8.825 -0.970 -5.246 1.00 15.00 C ATOM 45 CG PRO A 14 -9.657 -0.294 -4.283 1.00 15.00 C ATOM 46 CD PRO A 14 -9.463 -1.085 -3.011 1.00 15.00 C ATOM 0 HA PRO A 14 -10.040 -2.785 -5.475 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.768 -0.754 -5.094 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -9.066 -0.679 -6.268 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.356 0.746 -4.156 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.702 -0.288 -4.593 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.578 -0.766 -2.460 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.312 -0.989 -2.334 1.00 15.00 H new ATOM 54 N LYS A 15 -8.288 -3.635 -6.730 1.00 15.00 N ATOM 55 CA LYS A 15 -7.448 -4.601 -7.421 1.00 15.00 C ATOM 56 C LYS A 15 -6.058 -4.017 -7.659 1.00 15.00 C ATOM 57 O LYS A 15 -5.905 -2.861 -8.061 1.00 15.00 O ATOM 58 CB LYS A 15 -8.106 -5.071 -8.729 1.00 15.00 C ATOM 59 CG LYS A 15 -8.165 -4.036 -9.839 1.00 15.00 C ATOM 60 CD LYS A 15 -6.940 -4.102 -10.738 1.00 15.00 C ATOM 61 CE LYS A 15 -7.022 -3.093 -11.872 1.00 15.00 C ATOM 62 NZ LYS A 15 -5.835 -3.168 -12.763 1.00 15.00 N1+ ATOM 0 H LYS A 15 -9.076 -3.297 -7.282 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.335 -5.482 -6.789 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -7.563 -5.942 -9.096 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -9.122 -5.399 -8.507 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -9.063 -4.194 -10.436 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -8.243 -3.040 -9.403 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -6.044 -3.914 -10.147 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -6.844 -5.106 -11.150 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -7.926 -3.273 -12.454 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -7.104 -2.088 -11.459 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -5.868 -2.390 -13.452 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -4.968 -3.090 -12.194 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -5.837 -4.077 -13.268 1.00 15.00 H new ATOM 76 N GLY A 16 -5.052 -4.830 -7.397 1.00 15.00 N ATOM 77 CA GLY A 16 -3.670 -4.380 -7.450 1.00 15.00 C ATOM 78 C GLY A 16 -3.257 -3.605 -6.207 1.00 15.00 C ATOM 79 O GLY A 16 -2.083 -3.298 -6.032 1.00 15.00 O ATOM 0 H GLY A 16 -5.165 -5.812 -7.144 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -3.015 -5.243 -7.569 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.531 -3.750 -8.329 1.00 15.00 H new ATOM 83 N TRP A 17 -4.212 -3.287 -5.344 1.00 15.00 N ATOM 84 CA TRP A 17 -3.903 -2.641 -4.075 1.00 15.00 C ATOM 85 C TRP A 17 -3.660 -3.702 -3.019 1.00 15.00 C ATOM 86 O TRP A 17 -4.560 -4.470 -2.682 1.00 15.00 O ATOM 87 CB TRP A 17 -5.038 -1.729 -3.613 1.00 15.00 C ATOM 88 CG TRP A 17 -5.183 -0.461 -4.394 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.695 -0.317 -5.652 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.825 0.853 -3.954 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.709 1.007 -6.004 1.00 15.00 N ATOM 92 CE2 TRP A 17 -5.164 1.744 -4.987 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.253 1.360 -2.784 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.952 3.117 -4.885 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -4.040 2.722 -2.683 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.390 3.587 -3.730 1.00 15.00 C ATOM 0 H TRP A 17 -5.204 -3.465 -5.498 1.00 15.00 H new ATOM 0 HA TRP A 17 -3.012 -2.029 -4.218 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -5.975 -2.283 -3.669 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -4.879 -1.477 -2.565 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -6.038 -1.128 -6.277 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -6.068 1.383 -6.882 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -3.982 0.700 -1.973 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -5.222 3.786 -5.689 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.597 3.126 -1.784 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -4.212 4.647 -3.622 1.00 15.00 H new ATOM 107 N GLU A 18 -2.448 -3.749 -2.510 1.00 15.00 N ATOM 108 CA GLU A 18 -2.078 -4.768 -1.548 1.00 15.00 C ATOM 109 C GLU A 18 -1.775 -4.187 -0.189 1.00 15.00 C ATOM 110 O GLU A 18 -1.200 -3.107 -0.063 1.00 15.00 O ATOM 111 CB GLU A 18 -0.879 -5.555 -2.039 1.00 15.00 C ATOM 112 CG GLU A 18 -1.262 -6.720 -2.927 1.00 15.00 C ATOM 113 CD GLU A 18 -2.255 -7.653 -2.256 1.00 15.00 C ATOM 114 OE1 GLU A 18 -1.891 -8.286 -1.245 1.00 15.00 O ATOM 115 OE2 GLU A 18 -3.407 -7.757 -2.728 1.00 15.00 O1- ATOM 0 H GLU A 18 -1.702 -3.095 -2.745 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.937 -5.432 -1.447 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.214 -4.889 -2.589 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.319 -5.927 -1.181 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.692 -6.341 -3.854 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.366 -7.279 -3.196 1.00 15.00 H new ATOM 122 N VAL A 19 -2.121 -4.957 0.815 1.00 15.00 N ATOM 123 CA VAL A 19 -1.920 -4.574 2.199 1.00 15.00 C ATOM 124 C VAL A 19 -0.822 -5.429 2.814 1.00 15.00 C ATOM 125 O VAL A 19 -1.074 -6.551 3.258 1.00 15.00 O ATOM 126 CB VAL A 19 -3.209 -4.748 3.034 1.00 15.00 C ATOM 127 CG1 VAL A 19 -3.078 -4.050 4.379 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.427 -4.248 2.273 1.00 15.00 C ATOM 0 H VAL A 19 -2.553 -5.874 0.698 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.639 -3.521 2.210 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.350 -5.813 3.219 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -3.996 -4.185 4.950 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.241 -4.478 4.931 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.902 -2.986 4.221 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.319 -4.383 2.885 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.302 -3.190 2.042 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.534 -4.812 1.346 1.00 15.00 H new ATOM 138 N ARG A 20 0.402 -4.928 2.802 1.00 15.00 N ATOM 139 CA ARG A 20 1.506 -5.643 3.417 1.00 15.00 C ATOM 140 C ARG A 20 1.911 -4.929 4.701 1.00 15.00 C ATOM 141 O ARG A 20 1.852 -3.712 4.776 1.00 15.00 O ATOM 142 CB ARG A 20 2.697 -5.757 2.456 1.00 15.00 C ATOM 143 CG ARG A 20 3.761 -6.716 2.969 1.00 15.00 C ATOM 144 CD ARG A 20 5.003 -6.716 2.104 1.00 15.00 C ATOM 145 NE ARG A 20 4.783 -7.337 0.794 1.00 15.00 N ATOM 146 CZ ARG A 20 5.577 -8.281 0.282 1.00 15.00 C ATOM 147 NH1 ARG A 20 6.617 -8.727 0.978 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 5.332 -8.785 -0.922 1.00 15.00 N ATOM 0 H ARG A 20 0.655 -4.036 2.377 1.00 15.00 H new ATOM 0 HA ARG A 20 1.184 -6.657 3.654 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.344 -6.096 1.482 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.139 -4.771 2.310 1.00 15.00 H new ATOM 0 HG2 ARG A 20 4.032 -6.442 3.989 1.00 15.00 H new ATOM 0 HG3 ARG A 20 3.349 -7.724 3.008 1.00 15.00 H new ATOM 0 HD2 ARG A 20 5.341 -5.690 1.962 1.00 15.00 H new ATOM 0 HD3 ARG A 20 5.802 -7.246 2.623 1.00 15.00 H new ATOM 0 HE ARG A 20 3.980 -7.031 0.244 1.00 15.00 H new ATOM 0 HH11 ARG A 20 6.810 -8.348 1.905 1.00 15.00 H new ATOM 0 HH12 ARG A 20 7.222 -9.448 0.585 1.00 15.00 H new ATOM 0 HH21 ARG A 20 4.533 -8.451 -1.462 1.00 15.00 H new ATOM 0 HH22 ARG A 20 5.942 -9.506 -1.307 1.00 15.00 H new ATOM 162 N HIS A 21 2.345 -5.682 5.696 1.00 15.00 N ATOM 163 CA HIS A 21 2.633 -5.119 7.018 1.00 15.00 C ATOM 164 C HIS A 21 4.140 -5.180 7.263 1.00 15.00 C ATOM 165 O HIS A 21 4.727 -6.264 7.288 1.00 15.00 O ATOM 166 CB HIS A 21 1.879 -5.921 8.091 1.00 15.00 C ATOM 167 CG HIS A 21 1.342 -5.164 9.288 1.00 15.00 C ATOM 168 ND1 HIS A 21 1.186 -5.796 10.506 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.847 -3.895 9.474 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.628 -4.977 11.370 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.413 -3.824 10.776 1.00 15.00 N ATOM 0 H HIS A 21 2.508 -6.686 5.621 1.00 15.00 H new ATOM 0 HA HIS A 21 2.305 -4.081 7.066 1.00 15.00 H new ATOM 0 HB2 HIS A 21 1.041 -6.422 7.608 1.00 15.00 H new ATOM 0 HB3 HIS A 21 2.547 -6.700 8.459 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.463 -6.757 10.706 1.00 15.00 H new ATOM 0 HD2 HIS A 21 0.807 -3.105 8.738 1.00 15.00 H new ATOM 0 HE1 HIS A 21 0.387 -5.212 12.396 1.00 15.00 H new ATOM 180 N ALA A 22 4.761 -4.016 7.399 1.00 15.00 N ATOM 181 CA ALA A 22 6.202 -3.914 7.611 1.00 15.00 C ATOM 182 C ALA A 22 6.606 -4.550 8.945 1.00 15.00 C ATOM 183 O ALA A 22 5.746 -4.818 9.782 1.00 15.00 O ATOM 184 CB ALA A 22 6.615 -2.448 7.558 1.00 15.00 C ATOM 0 H ALA A 22 4.282 -3.116 7.366 1.00 15.00 H new ATOM 0 HA ALA A 22 6.719 -4.459 6.821 1.00 15.00 H new ATOM 0 HB1 ALA A 22 7.690 -2.367 7.716 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.359 -2.033 6.583 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.091 -1.894 8.337 1.00 15.00 H new ATOM 190 N PRO A 23 7.912 -4.813 9.161 1.00 15.00 N ATOM 191 CA PRO A 23 8.404 -5.449 10.397 1.00 15.00 C ATOM 192 C PRO A 23 8.091 -4.640 11.661 1.00 15.00 C ATOM 193 O PRO A 23 8.064 -5.184 12.765 1.00 15.00 O ATOM 194 CB PRO A 23 9.919 -5.538 10.192 1.00 15.00 C ATOM 195 CG PRO A 23 10.116 -5.429 8.720 1.00 15.00 C ATOM 196 CD PRO A 23 9.014 -4.543 8.218 1.00 15.00 C ATOM 0 HA PRO A 23 7.921 -6.413 10.555 1.00 15.00 H new ATOM 0 HB2 PRO A 23 10.436 -4.737 10.720 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.314 -6.479 10.574 1.00 15.00 H new ATOM 0 HG2 PRO A 23 11.093 -5.005 8.488 1.00 15.00 H new ATOM 0 HG3 PRO A 23 10.073 -6.410 8.247 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.305 -3.493 8.228 1.00 15.00 H new ATOM 0 HD3 PRO A 23 8.736 -4.787 7.193 1.00 15.00 H new ATOM 204 N ASN A 24 7.879 -3.340 11.496 1.00 15.00 N ATOM 205 CA ASN A 24 7.502 -2.473 12.606 1.00 15.00 C ATOM 206 C ASN A 24 6.018 -2.619 12.878 1.00 15.00 C ATOM 207 O ASN A 24 5.487 -2.115 13.870 1.00 15.00 O ATOM 208 CB ASN A 24 7.850 -1.004 12.320 1.00 15.00 C ATOM 209 CG ASN A 24 7.315 -0.500 10.988 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.356 -1.038 10.434 1.00 15.00 O ATOM 211 ND2 ASN A 24 7.921 0.556 10.472 1.00 15.00 N ATOM 0 H ASN A 24 7.962 -2.861 10.599 1.00 15.00 H new ATOM 0 HA ASN A 24 8.068 -2.777 13.486 1.00 15.00 H new ATOM 0 HB2 ASN A 24 7.451 -0.382 13.121 1.00 15.00 H new ATOM 0 HB3 ASN A 24 8.934 -0.886 12.335 1.00 15.00 H new ATOM 0 HD21 ASN A 24 7.596 0.949 9.589 1.00 15.00 H new ATOM 0 HD22 ASN A 24 8.713 0.977 10.957 1.00 15.00 H new ATOM 218 N GLY A 25 5.356 -3.301 11.960 1.00 15.00 N ATOM 219 CA GLY A 25 3.943 -3.520 12.060 1.00 15.00 C ATOM 220 C GLY A 25 3.142 -2.354 11.523 1.00 15.00 C ATOM 221 O GLY A 25 2.207 -1.874 12.165 1.00 15.00 O ATOM 0 H GLY A 25 5.789 -3.712 11.133 1.00 15.00 H new ATOM 0 HA2 GLY A 25 3.678 -4.424 11.511 1.00 15.00 H new ATOM 0 HA3 GLY A 25 3.677 -3.691 13.103 1.00 15.00 H new ATOM 225 N ARG A 26 3.529 -1.884 10.350 1.00 15.00 N ATOM 226 CA ARG A 26 2.757 -0.894 9.618 1.00 15.00 C ATOM 227 C ARG A 26 2.354 -1.469 8.268 1.00 15.00 C ATOM 228 O ARG A 26 3.202 -1.936 7.518 1.00 15.00 O ATOM 229 CB ARG A 26 3.577 0.386 9.403 1.00 15.00 C ATOM 230 CG ARG A 26 4.002 1.086 10.685 1.00 15.00 C ATOM 231 CD ARG A 26 2.811 1.474 11.541 1.00 15.00 C ATOM 232 NE ARG A 26 3.223 2.203 12.735 1.00 15.00 N ATOM 233 CZ ARG A 26 2.916 1.842 13.977 1.00 15.00 C ATOM 234 NH1 ARG A 26 2.150 0.783 14.198 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 3.372 2.548 15.000 1.00 15.00 N ATOM 0 H ARG A 26 4.385 -2.177 9.879 1.00 15.00 H new ATOM 0 HA ARG A 26 1.869 -0.644 10.199 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.468 0.139 8.826 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.991 1.081 8.802 1.00 15.00 H new ATOM 0 HG2 ARG A 26 4.660 0.430 11.255 1.00 15.00 H new ATOM 0 HG3 ARG A 26 4.577 1.978 10.438 1.00 15.00 H new ATOM 0 HD2 ARG A 26 2.127 2.089 10.956 1.00 15.00 H new ATOM 0 HD3 ARG A 26 2.264 0.577 11.832 1.00 15.00 H new ATOM 0 HE ARG A 26 3.784 3.046 12.609 1.00 15.00 H new ATOM 0 HH11 ARG A 26 1.792 0.239 13.412 1.00 15.00 H new ATOM 0 HH12 ARG A 26 1.918 0.512 15.154 1.00 15.00 H new ATOM 0 HH21 ARG A 26 3.957 3.367 14.834 1.00 15.00 H new ATOM 0 HH22 ARG A 26 3.138 2.273 15.954 1.00 15.00 H new ATOM 249 N PRO A 27 1.063 -1.434 7.926 1.00 15.00 N ATOM 250 CA PRO A 27 0.603 -1.898 6.630 1.00 15.00 C ATOM 251 C PRO A 27 0.635 -0.795 5.590 1.00 15.00 C ATOM 252 O PRO A 27 -0.136 0.164 5.622 1.00 15.00 O ATOM 253 CB PRO A 27 -0.848 -2.299 6.897 1.00 15.00 C ATOM 254 CG PRO A 27 -1.286 -1.380 7.988 1.00 15.00 C ATOM 255 CD PRO A 27 -0.053 -1.085 8.807 1.00 15.00 C ATOM 0 HA PRO A 27 1.228 -2.701 6.239 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.464 -2.181 6.006 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -0.923 -3.343 7.201 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.710 -0.463 7.578 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -2.059 -1.843 8.601 1.00 15.00 H new ATOM 0 HD2 PRO A 27 -0.013 -0.036 9.102 1.00 15.00 H new ATOM 0 HD3 PRO A 27 -0.035 -1.674 9.724 1.00 15.00 H new ATOM 263 N PHE A 28 1.609 -0.925 4.711 1.00 15.00 N ATOM 264 CA PHE A 28 1.780 -0.025 3.602 1.00 15.00 C ATOM 265 C PHE A 28 1.041 -0.593 2.403 1.00 15.00 C ATOM 266 O PHE A 28 1.289 -1.725 1.979 1.00 15.00 O ATOM 267 CB PHE A 28 3.283 0.208 3.311 1.00 15.00 C ATOM 268 CG PHE A 28 4.109 -1.038 3.039 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.171 -2.077 3.961 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.836 -1.161 1.863 1.00 15.00 C ATOM 271 CE1 PHE A 28 4.928 -3.204 3.712 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.594 -2.290 1.616 1.00 15.00 C ATOM 273 CZ PHE A 28 5.637 -3.311 2.537 1.00 15.00 C ATOM 0 H PHE A 28 2.307 -1.667 4.752 1.00 15.00 H new ATOM 0 HA PHE A 28 1.360 0.952 3.840 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.368 0.871 2.450 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.721 0.732 4.161 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.619 -2.001 4.886 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.809 -0.366 1.133 1.00 15.00 H new ATOM 0 HE1 PHE A 28 4.964 -4.002 4.439 1.00 15.00 H new ATOM 0 HE2 PHE A 28 6.155 -2.371 0.696 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.226 -4.194 2.339 1.00 15.00 H new ATOM 283 N PHE A 29 0.122 0.189 1.874 1.00 15.00 N ATOM 284 CA PHE A 29 -0.730 -0.264 0.800 1.00 15.00 C ATOM 285 C PHE A 29 -0.071 0.045 -0.516 1.00 15.00 C ATOM 286 O PHE A 29 0.128 1.208 -0.881 1.00 15.00 O ATOM 287 CB PHE A 29 -2.106 0.402 0.858 1.00 15.00 C ATOM 288 CG PHE A 29 -2.866 0.122 2.120 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.523 0.741 3.310 1.00 15.00 C ATOM 290 CD2 PHE A 29 -3.923 -0.768 2.112 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.223 0.476 4.469 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.626 -1.035 3.266 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.274 -0.414 4.445 1.00 15.00 C ATOM 0 H PHE A 29 -0.052 1.148 2.175 1.00 15.00 H new ATOM 0 HA PHE A 29 -0.875 -1.339 0.905 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -1.981 1.480 0.752 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.698 0.065 0.007 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.699 1.439 3.331 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.201 -1.259 1.191 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.948 0.965 5.392 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.452 -1.730 3.247 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.823 -0.625 5.351 1.00 15.00 H new ATOM 303 N ILE A 30 0.296 -1.005 -1.208 1.00 15.00 N ATOM 304 CA ILE A 30 0.975 -0.867 -2.466 1.00 15.00 C ATOM 305 C ILE A 30 -0.017 -0.898 -3.597 1.00 15.00 C ATOM 306 O ILE A 30 -0.813 -1.825 -3.714 1.00 15.00 O ATOM 307 CB ILE A 30 2.005 -1.983 -2.694 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.900 -2.127 -1.477 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.842 -1.663 -3.926 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.877 -3.280 -1.564 1.00 15.00 C ATOM 0 H ILE A 30 0.133 -1.969 -0.916 1.00 15.00 H new ATOM 0 HA ILE A 30 1.498 0.089 -2.439 1.00 15.00 H new ATOM 0 HB ILE A 30 1.481 -2.925 -2.853 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.458 -1.201 -1.338 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.276 -2.259 -0.593 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.572 -2.456 -4.086 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.192 -1.587 -4.798 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.361 -0.716 -3.777 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.480 -3.315 -0.657 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.327 -4.215 -1.671 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.528 -3.141 -2.427 1.00 15.00 H new ATOM 322 N ASP A 31 0.043 0.112 -4.419 1.00 15.00 N ATOM 323 CA ASP A 31 -0.711 0.119 -5.653 1.00 15.00 C ATOM 324 C ASP A 31 0.150 -0.496 -6.736 1.00 15.00 C ATOM 325 O ASP A 31 1.132 0.091 -7.190 1.00 15.00 O ATOM 326 CB ASP A 31 -1.154 1.530 -6.039 1.00 15.00 C ATOM 327 CG ASP A 31 -1.580 1.622 -7.491 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.480 0.865 -7.909 1.00 15.00 O ATOM 329 OD2 ASP A 31 -1.007 2.450 -8.222 1.00 15.00 O1- ATOM 0 H ASP A 31 0.607 0.947 -4.261 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.622 -0.464 -5.523 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -1.982 1.836 -5.400 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.336 2.228 -5.858 1.00 15.00 H new ATOM 334 N HIS A 32 -0.197 -1.715 -7.097 1.00 15.00 N ATOM 335 CA HIS A 32 0.592 -2.508 -8.022 1.00 15.00 C ATOM 336 C HIS A 32 0.235 -2.146 -9.463 1.00 15.00 C ATOM 337 O HIS A 32 0.805 -2.685 -10.412 1.00 15.00 O ATOM 338 CB HIS A 32 0.363 -4.008 -7.742 1.00 15.00 C ATOM 339 CG HIS A 32 0.910 -4.473 -6.405 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.711 -5.589 -6.235 1.00 15.00 N ATOM 341 CD2 HIS A 32 0.739 -3.964 -5.163 1.00 15.00 C ATOM 342 CE1 HIS A 32 1.995 -5.735 -4.943 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.416 -4.764 -4.283 1.00 15.00 N ATOM 0 H HIS A 32 -1.036 -2.186 -6.757 1.00 15.00 H new ATOM 0 HA HIS A 32 1.651 -2.292 -7.880 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.706 -4.215 -7.778 1.00 15.00 H new ATOM 0 HB3 HIS A 32 0.828 -4.591 -8.537 1.00 15.00 H new ATOM 0 HD1 HIS A 32 2.033 -6.203 -6.983 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.169 -3.082 -4.911 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.599 -6.520 -4.513 1.00 15.00 H new ATOM 352 N ASN A 33 -0.697 -1.206 -9.613 1.00 15.00 N ATOM 353 CA ASN A 33 -1.131 -0.756 -10.932 1.00 15.00 C ATOM 354 C ASN A 33 -0.280 0.419 -11.410 1.00 15.00 C ATOM 355 O ASN A 33 0.582 0.263 -12.277 1.00 15.00 O ATOM 356 CB ASN A 33 -2.607 -0.332 -10.914 1.00 15.00 C ATOM 357 CG ASN A 33 -3.524 -1.375 -10.308 1.00 15.00 C ATOM 358 OD1 ASN A 33 -3.973 -2.296 -10.989 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.831 -1.218 -9.029 1.00 15.00 N ATOM 0 H ASN A 33 -1.166 -0.741 -8.835 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.010 -1.595 -11.618 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.704 0.597 -10.352 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.930 -0.123 -11.934 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.463 -1.875 -8.572 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.436 -0.440 -8.501 1.00 15.00 H new ATOM 366 N THR A 34 -0.495 1.582 -10.809 1.00 15.00 N ATOM 367 CA THR A 34 0.144 2.815 -11.249 1.00 15.00 C ATOM 368 C THR A 34 1.418 3.077 -10.448 1.00 15.00 C ATOM 369 O THR A 34 2.145 4.041 -10.703 1.00 15.00 O ATOM 370 CB THR A 34 -0.823 4.004 -11.078 1.00 15.00 C ATOM 371 OG1 THR A 34 -2.139 3.615 -11.495 1.00 15.00 O ATOM 372 CG2 THR A 34 -0.374 5.209 -11.893 1.00 15.00 C ATOM 0 H THR A 34 -1.114 1.697 -10.007 1.00 15.00 H new ATOM 0 HA THR A 34 0.404 2.707 -12.302 1.00 15.00 H new ATOM 0 HB THR A 34 -0.828 4.286 -10.025 1.00 15.00 H new ATOM 0 HG1 THR A 34 -2.754 4.370 -11.385 1.00 15.00 H new ATOM 0 HG21 THR A 34 -1.078 6.028 -11.749 1.00 15.00 H new ATOM 0 HG22 THR A 34 0.618 5.521 -11.565 1.00 15.00 H new ATOM 0 HG23 THR A 34 -0.340 4.942 -12.949 1.00 15.00 H new ATOM 380 N LYS A 35 1.680 2.194 -9.489 1.00 15.00 N ATOM 381 CA LYS A 35 2.815 2.318 -8.582 1.00 15.00 C ATOM 382 C LYS A 35 2.629 3.512 -7.654 1.00 15.00 C ATOM 383 O LYS A 35 3.102 4.618 -7.920 1.00 15.00 O ATOM 384 CB LYS A 35 4.160 2.399 -9.324 1.00 15.00 C ATOM 385 CG LYS A 35 4.648 1.063 -9.876 1.00 15.00 C ATOM 386 CD LYS A 35 3.832 0.588 -11.072 1.00 15.00 C ATOM 387 CE LYS A 35 4.100 1.431 -12.309 1.00 15.00 C ATOM 388 NZ LYS A 35 3.317 0.961 -13.481 1.00 15.00 N1+ ATOM 0 H LYS A 35 1.107 1.368 -9.319 1.00 15.00 H new ATOM 0 HA LYS A 35 2.847 1.408 -7.982 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.067 3.108 -10.147 1.00 15.00 H new ATOM 0 HB3 LYS A 35 4.914 2.797 -8.645 1.00 15.00 H new ATOM 0 HG2 LYS A 35 5.694 1.156 -10.169 1.00 15.00 H new ATOM 0 HG3 LYS A 35 4.603 0.311 -9.089 1.00 15.00 H new ATOM 0 HD2 LYS A 35 4.070 -0.454 -11.284 1.00 15.00 H new ATOM 0 HD3 LYS A 35 2.771 0.629 -10.827 1.00 15.00 H new ATOM 0 HE2 LYS A 35 3.851 2.471 -12.100 1.00 15.00 H new ATOM 0 HE3 LYS A 35 5.163 1.399 -12.547 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 3.268 1.718 -14.192 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 3.779 0.127 -13.895 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 2.355 0.708 -13.177 1.00 15.00 H new ATOM 402 N THR A 36 1.881 3.270 -6.590 1.00 15.00 N ATOM 403 CA THR A 36 1.598 4.275 -5.581 1.00 15.00 C ATOM 404 C THR A 36 1.744 3.638 -4.205 1.00 15.00 C ATOM 405 O THR A 36 1.535 2.438 -4.055 1.00 15.00 O ATOM 406 CB THR A 36 0.171 4.841 -5.717 1.00 15.00 C ATOM 407 OG1 THR A 36 -0.234 4.860 -7.096 1.00 15.00 O ATOM 408 CG2 THR A 36 0.096 6.252 -5.155 1.00 15.00 C ATOM 0 H THR A 36 1.451 2.365 -6.402 1.00 15.00 H new ATOM 0 HA THR A 36 2.301 5.097 -5.714 1.00 15.00 H new ATOM 0 HB THR A 36 -0.500 4.194 -5.152 1.00 15.00 H new ATOM 0 HG1 THR A 36 -0.481 3.954 -7.377 1.00 15.00 H new ATOM 0 HG21 THR A 36 -0.920 6.632 -5.261 1.00 15.00 H new ATOM 0 HG22 THR A 36 0.370 6.239 -4.100 1.00 15.00 H new ATOM 0 HG23 THR A 36 0.784 6.898 -5.700 1.00 15.00 H new ATOM 416 N THR A 37 2.121 4.419 -3.214 1.00 15.00 N ATOM 417 CA THR A 37 2.364 3.879 -1.885 1.00 15.00 C ATOM 418 C THR A 37 1.839 4.810 -0.795 1.00 15.00 C ATOM 419 O THR A 37 2.154 5.999 -0.773 1.00 15.00 O ATOM 420 CB THR A 37 3.864 3.607 -1.676 1.00 15.00 C ATOM 421 OG1 THR A 37 4.635 4.679 -2.233 1.00 15.00 O ATOM 422 CG2 THR A 37 4.267 2.290 -2.325 1.00 15.00 C ATOM 0 H THR A 37 2.266 5.425 -3.299 1.00 15.00 H new ATOM 0 HA THR A 37 1.821 2.937 -1.811 1.00 15.00 H new ATOM 0 HB THR A 37 4.058 3.540 -0.605 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.547 4.647 -1.875 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.331 2.117 -2.166 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.696 1.475 -1.880 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.063 2.334 -3.395 1.00 15.00 H new ATOM 430 N THR A 38 1.025 4.263 0.096 1.00 15.00 N ATOM 431 CA THR A 38 0.423 5.037 1.171 1.00 15.00 C ATOM 432 C THR A 38 0.188 4.144 2.389 1.00 15.00 C ATOM 433 O THR A 38 -0.003 2.945 2.240 1.00 15.00 O ATOM 434 CB THR A 38 -0.909 5.675 0.714 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.465 6.476 1.765 1.00 15.00 O ATOM 436 CG2 THR A 38 -1.913 4.610 0.291 1.00 15.00 C ATOM 0 H THR A 38 0.765 3.277 0.095 1.00 15.00 H new ATOM 0 HA THR A 38 1.109 5.839 1.442 1.00 15.00 H new ATOM 0 HB THR A 38 -0.697 6.309 -0.147 1.00 15.00 H new ATOM 0 HG1 THR A 38 -2.433 6.557 1.638 1.00 15.00 H new ATOM 0 HG21 THR A 38 -2.840 5.089 -0.025 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.503 4.031 -0.537 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.116 3.947 1.132 1.00 15.00 H new ATOM 444 N TRP A 39 0.234 4.714 3.588 1.00 15.00 N ATOM 445 CA TRP A 39 0.045 3.925 4.806 1.00 15.00 C ATOM 446 C TRP A 39 -1.422 3.860 5.176 1.00 15.00 C ATOM 447 O TRP A 39 -1.819 3.096 6.057 1.00 15.00 O ATOM 448 CB TRP A 39 0.792 4.534 5.991 1.00 15.00 C ATOM 449 CG TRP A 39 2.235 4.807 5.740 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.777 5.999 5.375 1.00 15.00 C ATOM 451 CD2 TRP A 39 3.316 3.877 5.848 1.00 15.00 C ATOM 452 NE1 TRP A 39 4.142 5.874 5.250 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.495 4.576 5.536 1.00 15.00 C ATOM 454 CE3 TRP A 39 3.401 2.521 6.179 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.747 3.962 5.549 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.640 1.914 6.190 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.799 2.635 5.877 1.00 15.00 C ATOM 0 H TRP A 39 0.398 5.708 3.745 1.00 15.00 H new ATOM 0 HA TRP A 39 0.435 2.929 4.597 1.00 15.00 H new ATOM 0 HB2 TRP A 39 0.303 5.467 6.272 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.706 3.860 6.843 1.00 15.00 H new ATOM 0 HD1 TRP A 39 2.219 6.909 5.208 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.786 6.621 4.988 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.512 1.958 6.422 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.643 4.514 5.309 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.717 0.867 6.444 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.755 2.132 5.895 1.00 15.00 H new ATOM 468 N GLU A 40 -2.222 4.684 4.526 1.00 15.00 N ATOM 469 CA GLU A 40 -3.597 4.845 4.927 1.00 15.00 C ATOM 470 C GLU A 40 -4.545 4.130 3.976 1.00 15.00 C ATOM 471 O GLU A 40 -4.201 3.828 2.830 1.00 15.00 O ATOM 472 CB GLU A 40 -3.921 6.333 5.100 1.00 15.00 C ATOM 473 CG GLU A 40 -3.596 7.227 3.913 1.00 15.00 C ATOM 474 CD GLU A 40 -4.591 7.149 2.775 1.00 15.00 C ATOM 475 OE1 GLU A 40 -5.728 7.640 2.941 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 -4.229 6.632 1.699 1.00 15.00 O ATOM 0 H GLU A 40 -1.941 5.247 3.723 1.00 15.00 H new ATOM 0 HA GLU A 40 -3.743 4.368 5.896 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -4.984 6.430 5.323 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.378 6.704 5.969 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.538 8.259 4.258 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -2.609 6.961 3.534 1.00 15.00 H new ATOM 483 N ASP A 41 -5.740 3.877 4.472 1.00 15.00 N ATOM 484 CA ASP A 41 -6.679 2.967 3.821 1.00 15.00 C ATOM 485 C ASP A 41 -7.477 3.648 2.718 1.00 15.00 C ATOM 486 O ASP A 41 -8.118 4.674 2.940 1.00 15.00 O ATOM 487 CB ASP A 41 -7.650 2.367 4.847 1.00 15.00 C ATOM 488 CG ASP A 41 -7.022 1.304 5.727 1.00 15.00 C ATOM 489 OD1 ASP A 41 -7.036 0.124 5.326 1.00 15.00 O ATOM 490 OD2 ASP A 41 -6.544 1.633 6.834 1.00 15.00 O1- ATOM 0 H ASP A 41 -6.092 4.292 5.335 1.00 15.00 H new ATOM 0 HA ASP A 41 -6.081 2.176 3.368 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -8.038 3.166 5.478 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.501 1.935 4.320 1.00 15.00 H new ATOM 495 N PRO A 42 -7.487 3.046 1.516 1.00 15.00 N ATOM 496 CA PRO A 42 -8.285 3.530 0.383 1.00 15.00 C ATOM 497 C PRO A 42 -9.787 3.425 0.647 1.00 15.00 C ATOM 498 O PRO A 42 -10.602 3.925 -0.126 1.00 15.00 O ATOM 499 CB PRO A 42 -7.878 2.612 -0.776 1.00 15.00 C ATOM 500 CG PRO A 42 -7.343 1.388 -0.121 1.00 15.00 C ATOM 501 CD PRO A 42 -6.705 1.848 1.161 1.00 15.00 C ATOM 0 HA PRO A 42 -8.101 4.586 0.183 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -8.730 2.379 -1.414 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -7.126 3.083 -1.409 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -8.140 0.671 0.075 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.616 0.889 -0.761 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.764 1.084 1.937 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.649 2.082 1.024 1.00 15.00 H new ATOM 509 N ARG A 43 -10.148 2.744 1.738 1.00 15.00 N ATOM 510 CA ARG A 43 -11.555 2.548 2.102 1.00 15.00 C ATOM 511 C ARG A 43 -12.224 3.890 2.396 1.00 15.00 C ATOM 512 O ARG A 43 -13.449 3.982 2.473 1.00 15.00 O ATOM 513 CB ARG A 43 -11.690 1.660 3.345 1.00 15.00 C ATOM 514 CG ARG A 43 -10.587 0.626 3.514 1.00 15.00 C ATOM 515 CD ARG A 43 -10.762 -0.157 4.808 1.00 15.00 C ATOM 516 NE ARG A 43 -9.514 -0.777 5.249 1.00 15.00 N ATOM 517 CZ ARG A 43 -9.435 -1.810 6.086 1.00 15.00 C ATOM 518 NH1 ARG A 43 -10.535 -2.366 6.576 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -8.246 -2.267 6.449 1.00 15.00 N ATOM 0 H ARG A 43 -9.485 2.318 2.386 1.00 15.00 H new ATOM 0 HA ARG A 43 -12.041 2.063 1.256 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -11.710 2.297 4.229 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -12.649 1.144 3.303 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -10.594 -0.060 2.667 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -9.616 1.122 3.514 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -11.130 0.510 5.588 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -11.519 -0.928 4.665 1.00 15.00 H new ATOM 0 HE ARG A 43 -8.641 -0.391 4.890 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -11.451 -2.003 6.312 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -10.465 -3.157 7.216 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -7.399 -1.828 6.088 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -8.177 -3.058 7.090 1.00 15.00 H new ATOM 533 N LEU A 44 -11.405 4.920 2.576 1.00 15.00 N ATOM 534 CA LEU A 44 -11.890 6.247 2.931 1.00 15.00 C ATOM 535 C LEU A 44 -12.416 6.984 1.714 1.00 15.00 C ATOM 536 O LEU A 44 -13.020 8.051 1.815 1.00 15.00 O ATOM 537 CB LEU A 44 -10.777 7.052 3.608 1.00 15.00 C ATOM 538 CG LEU A 44 -10.147 6.386 4.835 1.00 15.00 C ATOM 539 CD1 LEU A 44 -8.952 7.185 5.327 1.00 15.00 C ATOM 540 CD2 LEU A 44 -11.171 6.232 5.947 1.00 15.00 C ATOM 0 H LEU A 44 -10.391 4.859 2.480 1.00 15.00 H new ATOM 0 HA LEU A 44 -12.717 6.130 3.631 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -9.993 7.245 2.876 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -11.180 8.020 3.906 1.00 15.00 H new ATOM 0 HG LEU A 44 -9.802 5.395 4.541 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -8.520 6.694 6.199 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -8.204 7.245 4.536 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -9.274 8.190 5.599 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -10.703 5.757 6.809 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -11.547 7.214 6.234 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -11.998 5.614 5.597 1.00 15.00 H new ATOM 552 N LYS A 45 -12.164 6.405 0.568 1.00 15.00 N ATOM 553 CA LYS A 45 -12.580 6.986 -0.694 1.00 15.00 C ATOM 554 C LYS A 45 -13.949 6.446 -1.093 1.00 15.00 C ATOM 555 O LYS A 45 -14.016 5.360 -1.704 1.00 15.00 O ATOM 556 CB LYS A 45 -11.544 6.701 -1.784 1.00 15.00 C ATOM 557 CG LYS A 45 -11.913 7.289 -3.137 1.00 15.00 C ATOM 558 CD LYS A 45 -12.041 8.803 -3.071 1.00 15.00 C ATOM 559 CE LYS A 45 -12.769 9.351 -4.287 1.00 15.00 C ATOM 560 NZ LYS A 45 -14.185 8.892 -4.333 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.666 5.519 0.478 1.00 15.00 H new ATOM 0 HA LYS A 45 -12.656 8.067 -0.575 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -10.580 7.103 -1.472 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -11.422 5.623 -1.886 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -11.154 7.019 -3.871 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -12.854 6.858 -3.478 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -12.578 9.085 -2.166 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -11.049 9.251 -3.006 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -12.740 10.440 -4.269 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -12.254 9.034 -5.194 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -14.742 9.544 -4.921 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -14.227 7.936 -4.740 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -14.576 8.875 -3.369 1.00 15.00 H new ATOM 575 N GLN B 112 8.504 8.320 7.130 1.00 15.00 N ATOM 576 CA GLN B 112 7.829 7.073 6.717 1.00 15.00 C ATOM 577 C GLN B 112 7.584 7.065 5.216 1.00 15.00 C ATOM 578 O GLN B 112 6.746 7.810 4.711 1.00 15.00 O ATOM 579 CB GLN B 112 6.499 6.903 7.453 1.00 15.00 C ATOM 580 CG GLN B 112 6.645 6.555 8.924 1.00 15.00 C ATOM 581 CD GLN B 112 5.305 6.339 9.598 1.00 15.00 C ATOM 582 OE1 GLN B 112 4.302 6.948 9.224 1.00 15.00 O ATOM 583 NE2 GLN B 112 5.271 5.459 10.584 1.00 15.00 N ATOM 0 HA GLN B 112 8.484 6.241 6.975 1.00 15.00 H new ATOM 0 HB2 GLN B 112 5.926 7.826 7.364 1.00 15.00 H new ATOM 0 HB3 GLN B 112 5.921 6.121 6.961 1.00 15.00 H new ATOM 0 HG2 GLN B 112 7.249 5.653 9.024 1.00 15.00 H new ATOM 0 HG3 GLN B 112 7.181 7.356 9.433 1.00 15.00 H new ATOM 0 HE21 GLN B 112 6.124 4.975 10.865 1.00 15.00 H new ATOM 0 HE22 GLN B 112 4.392 5.264 11.064 1.00 15.00 H new ATOM 592 N ILE B 113 8.325 6.226 4.511 1.00 15.00 N ATOM 593 CA ILE B 113 8.176 6.078 3.072 1.00 15.00 C ATOM 594 C ILE B 113 7.744 4.651 2.746 1.00 15.00 C ATOM 595 O ILE B 113 8.498 3.705 2.993 1.00 15.00 O ATOM 596 CB ILE B 113 9.492 6.401 2.326 1.00 15.00 C ATOM 597 CG1 ILE B 113 9.884 7.867 2.542 1.00 15.00 C ATOM 598 CG2 ILE B 113 9.359 6.097 0.837 1.00 15.00 C ATOM 599 CD1 ILE B 113 8.840 8.855 2.059 1.00 15.00 C ATOM 0 H ILE B 113 9.045 5.630 4.919 1.00 15.00 H new ATOM 0 HA ILE B 113 7.417 6.786 2.739 1.00 15.00 H new ATOM 0 HB ILE B 113 10.280 5.768 2.734 1.00 15.00 H new ATOM 0 HG12 ILE B 113 10.064 8.033 3.604 1.00 15.00 H new ATOM 0 HG13 ILE B 113 10.823 8.063 2.025 1.00 15.00 H new ATOM 0 HG21 ILE B 113 10.296 6.332 0.333 1.00 15.00 H new ATOM 0 HG22 ILE B 113 9.128 5.040 0.701 1.00 15.00 H new ATOM 0 HG23 ILE B 113 8.557 6.701 0.412 1.00 15.00 H new ATOM 0 HD11 ILE B 113 9.187 9.871 2.245 1.00 15.00 H new ATOM 0 HD12 ILE B 113 8.676 8.718 0.990 1.00 15.00 H new ATOM 0 HD13 ILE B 113 7.905 8.687 2.594 1.00 15.00 H new ATOM 611 N PRO B 114 6.514 4.462 2.236 1.00 15.00 N ATOM 612 CA PRO B 114 6.032 3.140 1.853 1.00 15.00 C ATOM 613 C PRO B 114 6.742 2.619 0.606 1.00 15.00 C ATOM 614 O PRO B 114 6.735 3.268 -0.439 1.00 15.00 O ATOM 615 CB PRO B 114 4.536 3.336 1.572 1.00 15.00 C ATOM 616 CG PRO B 114 4.211 4.741 1.962 1.00 15.00 C ATOM 617 CD PRO B 114 5.504 5.505 2.000 1.00 15.00 C ATOM 0 HA PRO B 114 6.222 2.405 2.635 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.314 3.165 0.519 1.00 15.00 H new ATOM 0 HB3 PRO B 114 3.938 2.627 2.144 1.00 15.00 H new ATOM 0 HG2 PRO B 114 3.521 5.189 1.246 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.721 4.766 2.935 1.00 15.00 H new ATOM 0 HD2 PRO B 114 5.685 6.034 1.064 1.00 15.00 H new ATOM 0 HD3 PRO B 114 5.505 6.252 2.794 1.00 15.00 H new ATOM 625 N PRO B 115 7.389 1.455 0.713 1.00 15.00 N ATOM 626 CA PRO B 115 8.073 0.826 -0.416 1.00 15.00 C ATOM 627 C PRO B 115 7.130 0.029 -1.317 1.00 15.00 C ATOM 628 O PRO B 115 6.339 -0.777 -0.836 1.00 15.00 O ATOM 629 CB PRO B 115 9.057 -0.105 0.278 1.00 15.00 C ATOM 630 CG PRO B 115 8.394 -0.494 1.551 1.00 15.00 C ATOM 631 CD PRO B 115 7.535 0.674 1.956 1.00 15.00 C ATOM 0 HA PRO B 115 8.530 1.559 -1.081 1.00 15.00 H new ATOM 0 HB2 PRO B 115 9.273 -0.979 -0.337 1.00 15.00 H new ATOM 0 HB3 PRO B 115 10.007 0.395 0.466 1.00 15.00 H new ATOM 0 HG2 PRO B 115 7.791 -1.392 1.416 1.00 15.00 H new ATOM 0 HG3 PRO B 115 9.132 -0.719 2.321 1.00 15.00 H new ATOM 0 HD2 PRO B 115 6.568 0.346 2.337 1.00 15.00 H new ATOM 0 HD3 PRO B 115 8.006 1.262 2.744 1.00 15.00 H new ATOM 639 N PRO B 116 7.172 0.279 -2.640 1.00 15.00 N ATOM 640 CA PRO B 116 6.484 -0.462 -3.629 1.00 15.00 C ATOM 641 C PRO B 116 6.636 -1.923 -3.539 1.00 15.00 C ATOM 642 O PRO B 116 7.365 -2.532 -2.751 1.00 15.00 O ATOM 643 CB PRO B 116 7.121 -0.017 -4.968 1.00 15.00 C ATOM 644 CG PRO B 116 8.268 0.786 -4.553 1.00 15.00 C ATOM 645 CD PRO B 116 7.780 1.383 -3.302 1.00 15.00 C ATOM 0 HA PRO B 116 5.417 -0.269 -3.518 1.00 15.00 H new ATOM 0 HB2 PRO B 116 7.427 -0.872 -5.570 1.00 15.00 H new ATOM 0 HB3 PRO B 116 6.423 0.563 -5.571 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.158 0.177 -4.395 1.00 15.00 H new ATOM 0 HG3 PRO B 116 8.527 1.543 -5.294 1.00 15.00 H new ATOM 0 HD2 PRO B 116 8.593 1.809 -2.714 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.066 2.185 -3.489 1.00 15.00 H new ATOM 653 N TYR B 117 5.972 -2.390 -4.484 1.00 15.00 N ATOM 654 CA TYR B 117 5.779 -3.809 -4.722 1.00 15.00 C ATOM 655 C TYR B 117 7.108 -4.492 -5.033 1.00 15.00 C ATOM 656 O TYR B 117 7.921 -3.980 -5.806 1.00 15.00 O ATOM 657 CB TYR B 117 4.763 -4.041 -5.854 1.00 15.00 C ATOM 658 CG TYR B 117 5.257 -3.736 -7.254 1.00 15.00 C ATOM 659 CD1 TYR B 117 5.923 -4.702 -7.995 1.00 15.00 C ATOM 660 CD2 TYR B 117 5.036 -2.496 -7.843 1.00 15.00 C ATOM 661 CE1 TYR B 117 6.358 -4.447 -9.277 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.474 -2.232 -9.128 1.00 15.00 C ATOM 663 CZ TYR B 117 6.136 -3.212 -9.840 1.00 15.00 C ATOM 664 OH TYR B 117 6.565 -2.962 -11.127 1.00 15.00 O ATOM 0 H TYR B 117 5.506 -1.800 -5.173 1.00 15.00 H new ATOM 0 HA TYR B 117 5.376 -4.254 -3.812 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.442 -5.082 -5.821 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.883 -3.429 -5.658 1.00 15.00 H new ATOM 0 HD1 TYR B 117 6.104 -5.673 -7.558 1.00 15.00 H new ATOM 0 HD2 TYR B 117 4.515 -1.729 -7.290 1.00 15.00 H new ATOM 0 HE1 TYR B 117 6.871 -5.214 -9.838 1.00 15.00 H new ATOM 0 HE2 TYR B 117 5.299 -1.263 -9.572 1.00 15.00 H new ATOM 0 HH TYR B 117 6.331 -2.044 -11.377 1.00 15.00 H new ATOM 674 N VAL B 118 7.320 -5.648 -4.425 1.00 15.00 N ATOM 675 CA VAL B 118 8.513 -6.438 -4.675 1.00 15.00 C ATOM 676 C VAL B 118 8.168 -7.560 -5.645 1.00 15.00 C ATOM 677 O VAL B 118 9.024 -8.062 -6.377 1.00 15.00 O ATOM 678 CB VAL B 118 9.073 -7.043 -3.367 1.00 15.00 C ATOM 679 CG1 VAL B 118 10.382 -7.784 -3.619 1.00 15.00 C ATOM 680 CG2 VAL B 118 9.263 -5.959 -2.316 1.00 15.00 C ATOM 0 H VAL B 118 6.676 -6.062 -3.751 1.00 15.00 H new ATOM 0 HA VAL B 118 9.277 -5.787 -5.100 1.00 15.00 H new ATOM 0 HB VAL B 118 8.347 -7.765 -2.992 1.00 15.00 H new ATOM 0 HG11 VAL B 118 10.752 -8.199 -2.681 1.00 15.00 H new ATOM 0 HG12 VAL B 118 10.212 -8.592 -4.331 1.00 15.00 H new ATOM 0 HG13 VAL B 118 11.119 -7.092 -4.026 1.00 15.00 H new ATOM 0 HG21 VAL B 118 9.658 -6.403 -1.402 1.00 15.00 H new ATOM 0 HG22 VAL B 118 9.963 -5.211 -2.688 1.00 15.00 H new ATOM 0 HG23 VAL B 118 8.304 -5.485 -2.104 1.00 15.00 H new ATOM 690 N GLU B 119 6.887 -7.911 -5.651 1.00 15.00 N ATOM 691 CA GLU B 119 6.369 -9.009 -6.450 1.00 15.00 C ATOM 692 C GLU B 119 6.501 -8.711 -7.942 1.00 15.00 C ATOM 693 O GLU B 119 5.883 -7.772 -8.450 1.00 15.00 O ATOM 694 CB GLU B 119 4.895 -9.268 -6.096 1.00 15.00 C ATOM 695 CG GLU B 119 4.633 -9.437 -4.601 1.00 15.00 C ATOM 696 CD GLU B 119 4.316 -8.130 -3.886 1.00 15.00 C ATOM 697 OE1 GLU B 119 4.802 -7.064 -4.320 1.00 15.00 O ATOM 698 OE2 GLU B 119 3.583 -8.168 -2.876 1.00 15.00 O1- ATOM 0 H GLU B 119 6.175 -7.436 -5.096 1.00 15.00 H new ATOM 0 HA GLU B 119 6.956 -9.900 -6.226 1.00 15.00 H new ATOM 0 HB2 GLU B 119 4.292 -8.440 -6.468 1.00 15.00 H new ATOM 0 HB3 GLU B 119 4.560 -10.165 -6.616 1.00 15.00 H new ATOM 0 HG2 GLU B 119 3.802 -10.128 -4.462 1.00 15.00 H new ATOM 0 HG3 GLU B 119 5.508 -9.893 -4.137 1.00 15.00 H new