USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 309 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 TYR OH : rot 180:sc= 0.189 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 175:sc= 1.59 (180deg=0.809) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0105 USER MOD Single : A 8 GLN : amide:sc= -0.0506 K(o=-0.051,f=-1.1) USER MOD Single : A 23 ASN : amide:sc= -0.892 K(o=-0.89,f=-2.7) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot -94:sc= 0.26 USER MOD Single : A 34 ASN : amide:sc= -0.622 X(o=-0.62,f=-0.17) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ -162:sc= -0.0915 (180deg=-0.713) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.087 -10.061 7.231 1.00 75.54 N ATOM 2 CA GLY A 1 -12.785 -9.465 6.998 1.00 60.53 C ATOM 3 C GLY A 1 -12.883 -8.072 6.407 1.00 1.43 C ATOM 4 O GLY A 1 -12.735 -7.891 5.197 1.00 14.21 O ATOM 0 H1 GLY A 1 -13.966 -11.012 7.635 1.00 75.54 H new ATOM 0 H2 GLY A 1 -14.626 -9.469 7.894 1.00 75.54 H new ATOM 0 H3 GLY A 1 -14.603 -10.131 6.331 1.00 75.54 H new ATOM 0 HA2 GLY A 1 -12.236 -9.420 7.938 1.00 60.53 H new ATOM 0 HA3 GLY A 1 -12.212 -10.103 6.325 1.00 60.53 H new ATOM 8 N THR A 2 -13.133 -7.084 7.260 1.00 24.13 N ATOM 9 CA THR A 2 -13.253 -5.702 6.814 1.00 71.14 C ATOM 10 C THR A 2 -11.966 -5.222 6.153 1.00 42.10 C ATOM 11 O THR A 2 -11.963 -4.229 5.427 1.00 62.33 O ATOM 12 CB THR A 2 -13.594 -4.762 7.986 1.00 35.33 C ATOM 13 OG1 THR A 2 -12.799 -5.093 9.129 1.00 11.55 O ATOM 14 CG2 THR A 2 -15.070 -4.856 8.343 1.00 74.10 C ATOM 0 H THR A 2 -13.256 -7.215 8.264 1.00 24.13 H new ATOM 0 HA THR A 2 -14.064 -5.675 6.086 1.00 71.14 H new ATOM 0 HB THR A 2 -13.375 -3.740 7.677 1.00 35.33 H new ATOM 0 HG1 THR A 2 -13.021 -4.489 9.868 1.00 11.55 H new ATOM 0 HG21 THR A 2 -15.287 -4.184 9.173 1.00 74.10 H new ATOM 0 HG22 THR A 2 -15.672 -4.573 7.480 1.00 74.10 H new ATOM 0 HG23 THR A 2 -15.310 -5.879 8.633 1.00 74.10 H new ATOM 22 N TRP A 3 -10.875 -5.938 6.407 1.00 33.21 N ATOM 23 CA TRP A 3 -9.581 -5.586 5.835 1.00 21.42 C ATOM 24 C TRP A 3 -9.687 -5.393 4.327 1.00 23.22 C ATOM 25 O TRP A 3 -8.932 -4.621 3.735 1.00 62.35 O ATOM 26 CB TRP A 3 -8.549 -6.669 6.152 1.00 42.41 C ATOM 27 CG TRP A 3 -8.455 -6.990 7.613 1.00 43.51 C ATOM 28 CD1 TRP A 3 -9.076 -8.014 8.269 1.00 24.23 C ATOM 29 CD2 TRP A 3 -7.696 -6.282 8.600 1.00 24.01 C ATOM 30 NE1 TRP A 3 -8.750 -7.985 9.602 1.00 55.24 N ATOM 31 CE2 TRP A 3 -7.903 -6.933 9.832 1.00 2.22 C ATOM 32 CE3 TRP A 3 -6.861 -5.161 8.562 1.00 3.54 C ATOM 33 CZ2 TRP A 3 -7.306 -6.499 11.012 1.00 15.24 C ATOM 34 CZ3 TRP A 3 -6.268 -4.732 9.734 1.00 74.31 C ATOM 35 CH2 TRP A 3 -6.494 -5.400 10.946 1.00 5.00 C ATOM 0 H TRP A 3 -10.862 -6.765 7.005 1.00 33.21 H new ATOM 0 HA TRP A 3 -9.258 -4.645 6.281 1.00 21.42 H new ATOM 0 HB2 TRP A 3 -8.804 -7.576 5.604 1.00 42.41 H new ATOM 0 HB3 TRP A 3 -7.571 -6.345 5.795 1.00 42.41 H new ATOM 0 HD1 TRP A 3 -9.728 -8.740 7.807 1.00 24.23 H new ATOM 0 HE1 TRP A 3 -9.084 -8.641 10.308 1.00 55.24 H new ATOM 0 HE3 TRP A 3 -6.683 -4.640 7.633 1.00 3.54 H new ATOM 0 HZ2 TRP A 3 -7.478 -7.012 11.947 1.00 15.24 H new ATOM 0 HZ3 TRP A 3 -5.620 -3.868 9.716 1.00 74.31 H new ATOM 0 HH2 TRP A 3 -6.017 -5.040 11.846 1.00 5.00 H new ATOM 46 N ASP A 4 -10.628 -6.098 3.708 1.00 74.52 N ATOM 47 CA ASP A 4 -10.833 -6.004 2.268 1.00 21.22 C ATOM 48 C ASP A 4 -11.230 -4.586 1.867 1.00 35.32 C ATOM 49 O ASP A 4 -10.656 -4.008 0.947 1.00 25.23 O ATOM 50 CB ASP A 4 -11.908 -6.995 1.819 1.00 30.40 C ATOM 51 CG ASP A 4 -11.776 -7.369 0.355 1.00 63.01 C ATOM 52 OD1 ASP A 4 -12.754 -7.176 -0.397 1.00 12.41 O ATOM 53 OD2 ASP A 4 -10.695 -7.852 -0.038 1.00 45.15 O ATOM 0 H ASP A 4 -11.261 -6.742 4.182 1.00 74.52 H new ATOM 0 HA ASP A 4 -9.893 -6.252 1.775 1.00 21.22 H new ATOM 0 HB2 ASP A 4 -11.844 -7.896 2.428 1.00 30.40 H new ATOM 0 HB3 ASP A 4 -12.893 -6.562 1.993 1.00 30.40 H new ATOM 59 N ASP A 5 -12.216 -4.035 2.566 1.00 32.41 N ATOM 60 CA ASP A 5 -12.691 -2.685 2.283 1.00 33.22 C ATOM 61 C ASP A 5 -11.746 -1.642 2.873 1.00 32.33 C ATOM 62 O ASP A 5 -11.399 -0.662 2.213 1.00 70.44 O ATOM 63 CB ASP A 5 -14.101 -2.489 2.844 1.00 0.20 C ATOM 64 CG ASP A 5 -15.127 -2.245 1.755 1.00 32.34 C ATOM 65 OD1 ASP A 5 -15.213 -1.099 1.266 1.00 73.10 O ATOM 66 OD2 ASP A 5 -15.845 -3.200 1.393 1.00 44.11 O ATOM 0 H ASP A 5 -12.702 -4.501 3.332 1.00 32.41 H new ATOM 0 HA ASP A 5 -12.718 -2.555 1.201 1.00 33.22 H new ATOM 0 HB2 ASP A 5 -14.387 -3.371 3.418 1.00 0.20 H new ATOM 0 HB3 ASP A 5 -14.100 -1.646 3.535 1.00 0.20 H new ATOM 72 N ILE A 6 -11.335 -1.860 4.118 1.00 14.21 N ATOM 73 CA ILE A 6 -10.430 -0.940 4.795 1.00 34.24 C ATOM 74 C ILE A 6 -9.101 -0.832 4.058 1.00 54.35 C ATOM 75 O ILE A 6 -8.429 0.197 4.114 1.00 21.25 O ATOM 76 CB ILE A 6 -10.167 -1.377 6.248 1.00 1.33 C ATOM 77 CG1 ILE A 6 -11.488 -1.552 7.000 1.00 63.41 C ATOM 78 CG2 ILE A 6 -9.279 -0.363 6.954 1.00 24.45 C ATOM 79 CD1 ILE A 6 -11.332 -2.219 8.348 1.00 20.10 C ATOM 0 H ILE A 6 -11.614 -2.666 4.678 1.00 14.21 H new ATOM 0 HA ILE A 6 -10.917 0.035 4.800 1.00 34.24 H new ATOM 0 HB ILE A 6 -9.650 -2.336 6.234 1.00 1.33 H new ATOM 0 HG12 ILE A 6 -11.950 -0.575 7.139 1.00 63.41 H new ATOM 0 HG13 ILE A 6 -12.170 -2.143 6.388 1.00 63.41 H new ATOM 0 HG21 ILE A 6 -9.102 -0.686 7.980 1.00 24.45 H new ATOM 0 HG22 ILE A 6 -8.327 -0.285 6.429 1.00 24.45 H new ATOM 0 HG23 ILE A 6 -9.771 0.610 6.960 1.00 24.45 H new ATOM 0 HD11 ILE A 6 -12.308 -2.310 8.824 1.00 20.10 H new ATOM 0 HD12 ILE A 6 -10.899 -3.210 8.215 1.00 20.10 H new ATOM 0 HD13 ILE A 6 -10.676 -1.618 8.978 1.00 20.10 H new ATOM 91 N GLY A 7 -8.727 -1.905 3.365 1.00 44.44 N ATOM 92 CA GLY A 7 -7.478 -1.911 2.625 1.00 25.44 C ATOM 93 C GLY A 7 -7.587 -1.181 1.300 1.00 13.41 C ATOM 94 O GLY A 7 -6.606 -0.621 0.812 1.00 53.52 O ATOM 0 H GLY A 7 -9.266 -2.769 3.303 1.00 44.44 H new ATOM 0 HA2 GLY A 7 -6.699 -1.447 3.229 1.00 25.44 H new ATOM 0 HA3 GLY A 7 -7.171 -2.941 2.445 1.00 25.44 H new ATOM 98 N GLN A 8 -8.781 -1.191 0.717 1.00 54.32 N ATOM 99 CA GLN A 8 -9.012 -0.529 -0.561 1.00 63.21 C ATOM 100 C GLN A 8 -8.995 0.988 -0.398 1.00 73.25 C ATOM 101 O GLN A 8 -8.599 1.717 -1.308 1.00 74.14 O ATOM 102 CB GLN A 8 -10.349 -0.973 -1.156 1.00 2.01 C ATOM 103 CG GLN A 8 -10.206 -1.958 -2.304 1.00 11.42 C ATOM 104 CD GLN A 8 -11.505 -2.670 -2.628 1.00 64.30 C ATOM 105 OE1 GLN A 8 -12.301 -2.968 -1.738 1.00 3.12 O ATOM 106 NE2 GLN A 8 -11.725 -2.944 -3.909 1.00 54.53 N ATOM 0 H GLN A 8 -9.603 -1.650 1.109 1.00 54.32 H new ATOM 0 HA GLN A 8 -8.208 -0.814 -1.239 1.00 63.21 H new ATOM 0 HB2 GLN A 8 -10.953 -1.428 -0.371 1.00 2.01 H new ATOM 0 HB3 GLN A 8 -10.891 -0.095 -1.507 1.00 2.01 H new ATOM 0 HG2 GLN A 8 -9.855 -1.429 -3.190 1.00 11.42 H new ATOM 0 HG3 GLN A 8 -9.445 -2.696 -2.052 1.00 11.42 H new ATOM 0 HE21 GLN A 8 -11.036 -2.678 -4.613 1.00 54.53 H new ATOM 0 HE22 GLN A 8 -12.582 -3.420 -4.189 1.00 54.53 H new ATOM 115 N GLY A 9 -9.426 1.459 0.768 1.00 34.44 N ATOM 116 CA GLY A 9 -9.452 2.885 1.029 1.00 71.41 C ATOM 117 C GLY A 9 -8.099 3.424 1.448 1.00 44.11 C ATOM 118 O GLY A 9 -7.595 4.383 0.861 1.00 3.13 O ATOM 0 H GLY A 9 -9.758 0.877 1.537 1.00 34.44 H new ATOM 0 HA2 GLY A 9 -9.786 3.409 0.134 1.00 71.41 H new ATOM 0 HA3 GLY A 9 -10.181 3.094 1.812 1.00 71.41 H new ATOM 122 N ILE A 10 -7.508 2.808 2.466 1.00 55.22 N ATOM 123 CA ILE A 10 -6.205 3.230 2.963 1.00 11.33 C ATOM 124 C ILE A 10 -5.182 3.299 1.834 1.00 62.22 C ATOM 125 O ILE A 10 -4.237 4.087 1.884 1.00 35.51 O ATOM 126 CB ILE A 10 -5.683 2.280 4.056 1.00 55.22 C ATOM 127 CG1 ILE A 10 -4.407 2.842 4.687 1.00 33.24 C ATOM 128 CG2 ILE A 10 -5.428 0.896 3.478 1.00 12.42 C ATOM 129 CD1 ILE A 10 -4.407 2.793 6.198 1.00 72.04 C ATOM 0 H ILE A 10 -7.912 2.014 2.963 1.00 55.22 H new ATOM 0 HA ILE A 10 -6.338 4.223 3.391 1.00 11.33 H new ATOM 0 HB ILE A 10 -6.442 2.194 4.833 1.00 55.22 H new ATOM 0 HG12 ILE A 10 -3.550 2.282 4.314 1.00 33.24 H new ATOM 0 HG13 ILE A 10 -4.277 3.875 4.365 1.00 33.24 H new ATOM 0 HG21 ILE A 10 -5.059 0.236 4.263 1.00 12.42 H new ATOM 0 HG22 ILE A 10 -6.357 0.494 3.073 1.00 12.42 H new ATOM 0 HG23 ILE A 10 -4.685 0.965 2.683 1.00 12.42 H new ATOM 0 HD11 ILE A 10 -3.472 3.207 6.575 1.00 72.04 H new ATOM 0 HD12 ILE A 10 -5.244 3.377 6.581 1.00 72.04 H new ATOM 0 HD13 ILE A 10 -4.505 1.759 6.529 1.00 72.04 H new ATOM 141 N GLY A 11 -5.377 2.467 0.815 1.00 31.22 N ATOM 142 CA GLY A 11 -4.465 2.451 -0.314 1.00 72.13 C ATOM 143 C GLY A 11 -4.460 3.761 -1.075 1.00 51.23 C ATOM 144 O GLY A 11 -3.402 4.342 -1.318 1.00 53.53 O ATOM 0 H GLY A 11 -6.150 1.804 0.751 1.00 31.22 H new ATOM 0 HA2 GLY A 11 -3.457 2.237 0.041 1.00 72.13 H new ATOM 0 HA3 GLY A 11 -4.743 1.643 -0.990 1.00 72.13 H new ATOM 148 N ARG A 12 -5.645 4.229 -1.453 1.00 44.21 N ATOM 149 CA ARG A 12 -5.773 5.479 -2.194 1.00 51.23 C ATOM 150 C ARG A 12 -5.619 6.680 -1.265 1.00 14.22 C ATOM 151 O ARG A 12 -5.112 7.727 -1.666 1.00 43.32 O ATOM 152 CB ARG A 12 -7.126 5.540 -2.905 1.00 52.42 C ATOM 153 CG ARG A 12 -7.393 4.346 -3.808 1.00 43.41 C ATOM 154 CD ARG A 12 -6.520 4.385 -5.054 1.00 35.34 C ATOM 155 NE ARG A 12 -6.528 3.111 -5.767 1.00 70.54 N ATOM 156 CZ ARG A 12 -6.101 2.966 -7.016 1.00 42.40 C ATOM 157 NH1 ARG A 12 -5.636 4.010 -7.687 1.00 12.02 N ATOM 158 NH2 ARG A 12 -6.139 1.773 -7.597 1.00 54.33 N ATOM 0 H ARG A 12 -6.531 3.762 -1.258 1.00 44.21 H new ATOM 0 HA ARG A 12 -4.978 5.513 -2.939 1.00 51.23 H new ATOM 0 HB2 ARG A 12 -7.917 5.604 -2.158 1.00 52.42 H new ATOM 0 HB3 ARG A 12 -7.174 6.452 -3.499 1.00 52.42 H new ATOM 0 HG2 ARG A 12 -7.205 3.423 -3.259 1.00 43.41 H new ATOM 0 HG3 ARG A 12 -8.444 4.335 -4.098 1.00 43.41 H new ATOM 0 HD2 ARG A 12 -6.871 5.175 -5.718 1.00 35.34 H new ATOM 0 HD3 ARG A 12 -5.497 4.637 -4.773 1.00 35.34 H new ATOM 0 HE ARG A 12 -6.881 2.288 -5.279 1.00 70.54 H new ATOM 0 HH11 ARG A 12 -5.605 4.928 -7.244 1.00 12.02 H new ATOM 0 HH12 ARG A 12 -5.309 3.895 -8.646 1.00 12.02 H new ATOM 0 HH21 ARG A 12 -6.496 0.967 -7.084 1.00 54.33 H new ATOM 0 HH22 ARG A 12 -5.811 1.662 -8.556 1.00 54.33 H new ATOM 172 N VAL A 13 -6.064 6.519 -0.022 1.00 44.44 N ATOM 173 CA VAL A 13 -5.975 7.591 0.964 1.00 10.04 C ATOM 174 C VAL A 13 -4.528 7.848 1.369 1.00 20.25 C ATOM 175 O VAL A 13 -4.114 8.995 1.534 1.00 61.20 O ATOM 176 CB VAL A 13 -6.798 7.261 2.224 1.00 24.30 C ATOM 177 CG1 VAL A 13 -6.668 8.375 3.252 1.00 51.23 C ATOM 178 CG2 VAL A 13 -8.257 7.026 1.860 1.00 71.15 C ATOM 0 H VAL A 13 -6.489 5.659 0.325 1.00 44.44 H new ATOM 0 HA VAL A 13 -6.382 8.487 0.496 1.00 10.04 H new ATOM 0 HB VAL A 13 -6.406 6.345 2.665 1.00 24.30 H new ATOM 0 HG11 VAL A 13 -7.256 8.125 4.135 1.00 51.23 H new ATOM 0 HG12 VAL A 13 -5.621 8.490 3.533 1.00 51.23 H new ATOM 0 HG13 VAL A 13 -7.034 9.309 2.825 1.00 51.23 H new ATOM 0 HG21 VAL A 13 -8.824 6.794 2.762 1.00 71.15 H new ATOM 0 HG22 VAL A 13 -8.665 7.924 1.395 1.00 71.15 H new ATOM 0 HG23 VAL A 13 -8.328 6.192 1.162 1.00 71.15 H new ATOM 188 N ALA A 14 -3.762 6.772 1.523 1.00 31.41 N ATOM 189 CA ALA A 14 -2.360 6.883 1.905 1.00 54.42 C ATOM 190 C ALA A 14 -1.607 7.817 0.966 1.00 15.42 C ATOM 191 O ALA A 14 -0.667 8.499 1.376 1.00 3.02 O ATOM 192 CB ALA A 14 -1.708 5.507 1.920 1.00 32.25 C ATOM 0 H ALA A 14 -4.089 5.815 1.389 1.00 31.41 H new ATOM 0 HA ALA A 14 -2.314 7.307 2.908 1.00 54.42 H new ATOM 0 HB1 ALA A 14 -0.661 5.604 2.207 1.00 32.25 H new ATOM 0 HB2 ALA A 14 -2.223 4.868 2.637 1.00 32.25 H new ATOM 0 HB3 ALA A 14 -1.773 5.063 0.927 1.00 32.25 H new ATOM 198 N TYR A 15 -2.023 7.842 -0.295 1.00 22.33 N ATOM 199 CA TYR A 15 -1.386 8.691 -1.294 1.00 45.32 C ATOM 200 C TYR A 15 -1.751 10.158 -1.077 1.00 41.41 C ATOM 201 O TYR A 15 -0.977 11.056 -1.404 1.00 53.43 O ATOM 202 CB TYR A 15 -1.795 8.257 -2.701 1.00 2.50 C ATOM 203 CG TYR A 15 -1.203 9.114 -3.797 1.00 43.35 C ATOM 204 CD1 TYR A 15 0.172 9.210 -3.963 1.00 44.03 C ATOM 205 CD2 TYR A 15 -2.019 9.826 -4.665 1.00 70.42 C ATOM 206 CE1 TYR A 15 0.718 9.993 -4.963 1.00 41.31 C ATOM 207 CE2 TYR A 15 -1.483 10.611 -5.668 1.00 40.23 C ATOM 208 CZ TYR A 15 -0.113 10.691 -5.812 1.00 33.12 C ATOM 209 OH TYR A 15 0.424 11.472 -6.809 1.00 44.43 O ATOM 0 H TYR A 15 -2.799 7.283 -0.650 1.00 22.33 H new ATOM 0 HA TYR A 15 -0.307 8.583 -1.187 1.00 45.32 H new ATOM 0 HB2 TYR A 15 -1.489 7.222 -2.856 1.00 2.50 H new ATOM 0 HB3 TYR A 15 -2.882 8.283 -2.778 1.00 2.50 H new ATOM 0 HD1 TYR A 15 0.826 8.664 -3.300 1.00 44.03 H new ATOM 0 HD2 TYR A 15 -3.092 9.765 -4.555 1.00 70.42 H new ATOM 0 HE1 TYR A 15 1.790 10.057 -5.078 1.00 41.31 H new ATOM 0 HE2 TYR A 15 -2.132 11.159 -6.335 1.00 40.23 H new ATOM 0 HH TYR A 15 -0.299 11.895 -7.318 1.00 44.43 H new ATOM 219 N TRP A 16 -2.935 10.388 -0.522 1.00 53.51 N ATOM 220 CA TRP A 16 -3.404 11.744 -0.260 1.00 51.22 C ATOM 221 C TRP A 16 -2.753 12.312 0.997 1.00 11.14 C ATOM 222 O TRP A 16 -2.313 13.462 1.014 1.00 42.43 O ATOM 223 CB TRP A 16 -4.927 11.758 -0.112 1.00 63.43 C ATOM 224 CG TRP A 16 -5.649 11.894 -1.418 1.00 10.13 C ATOM 225 CD1 TRP A 16 -6.161 10.882 -2.181 1.00 52.23 C ATOM 226 CD2 TRP A 16 -5.938 13.111 -2.116 1.00 53.20 C ATOM 227 NE1 TRP A 16 -6.750 11.397 -3.310 1.00 62.03 N ATOM 228 CE2 TRP A 16 -6.628 12.761 -3.294 1.00 54.22 C ATOM 229 CE3 TRP A 16 -5.683 14.461 -1.860 1.00 74.22 C ATOM 230 CZ2 TRP A 16 -7.063 13.715 -4.210 1.00 0.34 C ATOM 231 CZ3 TRP A 16 -6.115 15.404 -2.771 1.00 41.12 C ATOM 232 CH2 TRP A 16 -6.799 15.028 -3.934 1.00 5.43 C ATOM 0 H TRP A 16 -3.587 9.654 -0.245 1.00 53.51 H new ATOM 0 HA TRP A 16 -3.122 12.370 -1.107 1.00 51.22 H new ATOM 0 HB2 TRP A 16 -5.246 10.838 0.377 1.00 63.43 H new ATOM 0 HB3 TRP A 16 -5.214 12.582 0.541 1.00 63.43 H new ATOM 0 HD1 TRP A 16 -6.110 9.832 -1.933 1.00 52.23 H new ATOM 0 HE1 TRP A 16 -7.205 10.852 -4.042 1.00 62.03 H new ATOM 0 HE3 TRP A 16 -5.157 14.761 -0.966 1.00 74.22 H new ATOM 0 HZ2 TRP A 16 -7.591 13.428 -5.108 1.00 0.34 H new ATOM 0 HZ3 TRP A 16 -5.922 16.450 -2.584 1.00 41.12 H new ATOM 0 HH2 TRP A 16 -7.124 15.790 -4.627 1.00 5.43 H new ATOM 243 N VAL A 17 -2.696 11.500 2.046 1.00 75.32 N ATOM 244 CA VAL A 17 -2.097 11.921 3.308 1.00 33.15 C ATOM 245 C VAL A 17 -0.595 12.126 3.161 1.00 52.44 C ATOM 246 O VAL A 17 -0.014 13.012 3.787 1.00 22.32 O ATOM 247 CB VAL A 17 -2.358 10.892 4.425 1.00 23.34 C ATOM 248 CG1 VAL A 17 -1.758 9.544 4.059 1.00 50.31 C ATOM 249 CG2 VAL A 17 -1.801 11.392 5.749 1.00 71.32 C ATOM 0 H VAL A 17 -3.057 10.546 2.048 1.00 75.32 H new ATOM 0 HA VAL A 17 -2.565 12.867 3.580 1.00 33.15 H new ATOM 0 HB VAL A 17 -3.435 10.765 4.535 1.00 23.34 H new ATOM 0 HG11 VAL A 17 -1.952 8.830 4.859 1.00 50.31 H new ATOM 0 HG12 VAL A 17 -2.209 9.184 3.134 1.00 50.31 H new ATOM 0 HG13 VAL A 17 -0.682 9.650 3.921 1.00 50.31 H new ATOM 0 HG21 VAL A 17 -1.994 10.653 6.527 1.00 71.32 H new ATOM 0 HG22 VAL A 17 -0.726 11.549 5.656 1.00 71.32 H new ATOM 0 HG23 VAL A 17 -2.283 12.333 6.014 1.00 71.32 H new ATOM 259 N GLY A 18 0.031 11.300 2.330 1.00 3.31 N ATOM 260 CA GLY A 18 1.462 11.406 2.114 1.00 42.21 C ATOM 261 C GLY A 18 1.848 12.687 1.398 1.00 52.35 C ATOM 262 O GLY A 18 2.828 13.338 1.760 1.00 24.21 O ATOM 0 H GLY A 18 -0.428 10.558 1.801 1.00 3.31 H new ATOM 0 HA2 GLY A 18 1.975 11.361 3.074 1.00 42.21 H new ATOM 0 HA3 GLY A 18 1.803 10.551 1.531 1.00 42.21 H new ATOM 266 N LYS A 19 1.076 13.046 0.378 1.00 72.03 N ATOM 267 CA LYS A 19 1.341 14.257 -0.390 1.00 20.31 C ATOM 268 C LYS A 19 0.984 15.503 0.414 1.00 22.34 C ATOM 269 O LYS A 19 1.623 16.545 0.278 1.00 25.32 O ATOM 270 CB LYS A 19 0.546 14.237 -1.698 1.00 21.02 C ATOM 271 CG LYS A 19 -0.960 14.230 -1.497 1.00 45.14 C ATOM 272 CD LYS A 19 -1.699 14.348 -2.819 1.00 33.12 C ATOM 273 CE LYS A 19 -1.382 13.182 -3.741 1.00 43.03 C ATOM 274 NZ LYS A 19 -0.732 13.632 -5.002 1.00 64.43 N ATOM 0 H LYS A 19 0.263 12.516 0.064 1.00 72.03 H new ATOM 0 HA LYS A 19 2.407 14.287 -0.617 1.00 20.31 H new ATOM 0 HB2 LYS A 19 0.820 15.108 -2.293 1.00 21.02 H new ATOM 0 HB3 LYS A 19 0.831 13.356 -2.273 1.00 21.02 H new ATOM 0 HG2 LYS A 19 -1.257 13.310 -0.994 1.00 45.14 H new ATOM 0 HG3 LYS A 19 -1.245 15.056 -0.845 1.00 45.14 H new ATOM 0 HD2 LYS A 19 -2.773 14.386 -2.635 1.00 33.12 H new ATOM 0 HD3 LYS A 19 -1.426 15.284 -3.307 1.00 33.12 H new ATOM 0 HE2 LYS A 19 -0.727 12.479 -3.226 1.00 43.03 H new ATOM 0 HE3 LYS A 19 -2.301 12.646 -3.978 1.00 43.03 H new ATOM 0 HZ1 LYS A 19 -0.456 12.803 -5.565 1.00 64.43 H new ATOM 0 HZ2 LYS A 19 -1.399 14.214 -5.548 1.00 64.43 H new ATOM 0 HZ3 LYS A 19 0.113 14.194 -4.775 1.00 64.43 H new ATOM 288 N ALA A 20 -0.039 15.385 1.253 1.00 73.31 N ATOM 289 CA ALA A 20 -0.479 16.503 2.083 1.00 42.45 C ATOM 290 C ALA A 20 0.564 16.840 3.143 1.00 21.11 C ATOM 291 O ALA A 20 0.700 17.997 3.549 1.00 3.14 O ATOM 292 CB ALA A 20 -1.814 16.181 2.735 1.00 74.33 C ATOM 0 H ALA A 20 -0.579 14.529 1.377 1.00 73.31 H new ATOM 0 HA ALA A 20 -0.603 17.376 1.442 1.00 42.45 H new ATOM 0 HB1 ALA A 20 -2.131 17.023 3.351 1.00 74.33 H new ATOM 0 HB2 ALA A 20 -2.561 15.995 1.963 1.00 74.33 H new ATOM 0 HB3 ALA A 20 -1.709 15.294 3.359 1.00 74.33 H new ATOM 298 N LEU A 21 1.296 15.826 3.590 1.00 61.25 N ATOM 299 CA LEU A 21 2.326 16.017 4.605 1.00 65.45 C ATOM 300 C LEU A 21 3.589 16.618 3.994 1.00 34.31 C ATOM 301 O LEU A 21 4.350 17.309 4.670 1.00 71.32 O ATOM 302 CB LEU A 21 2.657 14.685 5.280 1.00 41.34 C ATOM 303 CG LEU A 21 2.275 14.567 6.756 1.00 13.03 C ATOM 304 CD1 LEU A 21 0.764 14.482 6.911 1.00 4.33 C ATOM 305 CD2 LEU A 21 2.947 13.357 7.387 1.00 12.51 C ATOM 0 H LEU A 21 1.196 14.864 3.266 1.00 61.25 H new ATOM 0 HA LEU A 21 1.941 16.711 5.352 1.00 65.45 H new ATOM 0 HB2 LEU A 21 2.156 13.888 4.731 1.00 41.34 H new ATOM 0 HB3 LEU A 21 3.729 14.510 5.188 1.00 41.34 H new ATOM 0 HG LEU A 21 2.623 15.461 7.274 1.00 13.03 H new ATOM 0 HD11 LEU A 21 0.511 14.398 7.968 1.00 4.33 H new ATOM 0 HD12 LEU A 21 0.305 15.380 6.498 1.00 4.33 H new ATOM 0 HD13 LEU A 21 0.392 13.606 6.379 1.00 4.33 H new ATOM 0 HD21 LEU A 21 2.663 13.290 8.437 1.00 12.51 H new ATOM 0 HD22 LEU A 21 2.631 12.453 6.867 1.00 12.51 H new ATOM 0 HD23 LEU A 21 4.029 13.460 7.310 1.00 12.51 H new ATOM 317 N GLY A 22 3.803 16.351 2.711 1.00 5.44 N ATOM 318 CA GLY A 22 4.973 16.873 2.029 1.00 42.12 C ATOM 319 C GLY A 22 6.268 16.351 2.619 1.00 23.01 C ATOM 320 O GLY A 22 7.215 17.111 2.823 1.00 54.14 O ATOM 0 H GLY A 22 3.187 15.782 2.130 1.00 5.44 H new ATOM 0 HA2 GLY A 22 4.924 16.605 0.973 1.00 42.12 H new ATOM 0 HA3 GLY A 22 4.966 17.962 2.083 1.00 42.12 H new ATOM 324 N ASN A 23 6.312 15.052 2.891 1.00 72.33 N ATOM 325 CA ASN A 23 7.501 14.431 3.464 1.00 3.14 C ATOM 326 C ASN A 23 7.731 13.045 2.867 1.00 4.42 C ATOM 327 O ASN A 23 8.198 12.133 3.549 1.00 73.05 O ATOM 328 CB ASN A 23 7.367 14.326 4.985 1.00 21.15 C ATOM 329 CG ASN A 23 6.900 15.625 5.613 1.00 51.03 C ATOM 330 OD1 ASN A 23 5.790 15.711 6.139 1.00 53.25 O ATOM 331 ND2 ASN A 23 7.750 16.646 5.562 1.00 74.12 N ATOM 0 H ASN A 23 5.539 14.408 2.724 1.00 72.33 H new ATOM 0 HA ASN A 23 8.359 15.059 3.225 1.00 3.14 H new ATOM 0 HB2 ASN A 23 6.662 13.532 5.231 1.00 21.15 H new ATOM 0 HB3 ASN A 23 8.328 14.043 5.413 1.00 21.15 H new ATOM 0 HD21 ASN A 23 7.492 17.545 5.969 1.00 74.12 H new ATOM 0 HD22 ASN A 23 8.660 16.530 5.116 1.00 74.12 H new ATOM 338 N LEU A 24 7.401 12.896 1.589 1.00 10.12 N ATOM 339 CA LEU A 24 7.572 11.622 0.898 1.00 11.05 C ATOM 340 C LEU A 24 7.178 10.458 1.800 1.00 1.44 C ATOM 341 O LEU A 24 8.020 9.645 2.183 1.00 53.22 O ATOM 342 CB LEU A 24 9.022 11.461 0.439 1.00 3.32 C ATOM 343 CG LEU A 24 9.373 12.084 -0.912 1.00 34.55 C ATOM 344 CD1 LEU A 24 9.459 13.598 -0.794 1.00 30.24 C ATOM 345 CD2 LEU A 24 10.679 11.514 -1.441 1.00 44.44 C ATOM 0 H LEU A 24 7.014 13.641 1.010 1.00 10.12 H new ATOM 0 HA LEU A 24 6.919 11.617 0.025 1.00 11.05 H new ATOM 0 HB2 LEU A 24 9.672 11.897 1.197 1.00 3.32 H new ATOM 0 HB3 LEU A 24 9.252 10.396 0.396 1.00 3.32 H new ATOM 0 HG LEU A 24 8.581 11.838 -1.620 1.00 34.55 H new ATOM 0 HD11 LEU A 24 9.710 14.025 -1.765 1.00 30.24 H new ATOM 0 HD12 LEU A 24 8.499 13.992 -0.461 1.00 30.24 H new ATOM 0 HD13 LEU A 24 10.230 13.863 -0.071 1.00 30.24 H new ATOM 0 HD21 LEU A 24 10.912 11.970 -2.403 1.00 44.44 H new ATOM 0 HD22 LEU A 24 11.482 11.727 -0.735 1.00 44.44 H new ATOM 0 HD23 LEU A 24 10.582 10.435 -1.565 1.00 44.44 H new ATOM 357 N SER A 25 5.895 10.381 2.133 1.00 34.22 N ATOM 358 CA SER A 25 5.388 9.315 2.991 1.00 62.54 C ATOM 359 C SER A 25 4.933 8.120 2.161 1.00 13.44 C ATOM 360 O SER A 25 5.327 6.983 2.420 1.00 74.53 O ATOM 361 CB SER A 25 4.229 9.828 3.848 1.00 71.30 C ATOM 362 OG SER A 25 3.944 8.934 4.908 1.00 4.53 O ATOM 0 H SER A 25 5.185 11.044 1.822 1.00 34.22 H new ATOM 0 HA SER A 25 6.198 8.993 3.645 1.00 62.54 H new ATOM 0 HB2 SER A 25 4.478 10.809 4.253 1.00 71.30 H new ATOM 0 HB3 SER A 25 3.342 9.955 3.227 1.00 71.30 H new ATOM 0 HG SER A 25 3.201 9.286 5.442 1.00 4.53 H new ATOM 368 N ASP A 26 4.098 8.385 1.161 1.00 52.24 N ATOM 369 CA ASP A 26 3.589 7.332 0.291 1.00 73.32 C ATOM 370 C ASP A 26 4.730 6.618 -0.426 1.00 73.22 C ATOM 371 O ASP A 26 4.661 5.418 -0.684 1.00 11.04 O ATOM 372 CB ASP A 26 2.613 7.915 -0.732 1.00 13.13 C ATOM 373 CG ASP A 26 2.028 6.855 -1.645 1.00 53.41 C ATOM 374 OD1 ASP A 26 2.751 6.385 -2.549 1.00 65.41 O ATOM 375 OD2 ASP A 26 0.849 6.491 -1.453 1.00 11.34 O ATOM 0 H ASP A 26 3.760 9.320 0.934 1.00 52.24 H new ATOM 0 HA ASP A 26 3.064 6.605 0.911 1.00 73.32 H new ATOM 0 HB2 ASP A 26 1.805 8.425 -0.208 1.00 13.13 H new ATOM 0 HB3 ASP A 26 3.127 8.665 -1.333 1.00 13.13 H new ATOM 381 N VAL A 27 5.782 7.367 -0.745 1.00 75.30 N ATOM 382 CA VAL A 27 6.940 6.807 -1.432 1.00 34.35 C ATOM 383 C VAL A 27 7.641 5.766 -0.567 1.00 10.11 C ATOM 384 O VAL A 27 8.335 4.885 -1.076 1.00 32.52 O ATOM 385 CB VAL A 27 7.949 7.905 -1.816 1.00 3.51 C ATOM 386 CG1 VAL A 27 9.073 7.323 -2.661 1.00 64.13 C ATOM 387 CG2 VAL A 27 7.250 9.038 -2.551 1.00 30.03 C ATOM 0 H VAL A 27 5.856 8.363 -0.538 1.00 75.30 H new ATOM 0 HA VAL A 27 6.571 6.331 -2.340 1.00 34.35 H new ATOM 0 HB VAL A 27 8.385 8.311 -0.903 1.00 3.51 H new ATOM 0 HG11 VAL A 27 9.777 8.113 -2.924 1.00 64.13 H new ATOM 0 HG12 VAL A 27 9.591 6.549 -2.095 1.00 64.13 H new ATOM 0 HG13 VAL A 27 8.657 6.890 -3.571 1.00 64.13 H new ATOM 0 HG21 VAL A 27 7.978 9.805 -2.815 1.00 30.03 H new ATOM 0 HG22 VAL A 27 6.786 8.651 -3.458 1.00 30.03 H new ATOM 0 HG23 VAL A 27 6.484 9.471 -1.908 1.00 30.03 H new ATOM 397 N ASN A 28 7.455 5.871 0.745 1.00 35.43 N ATOM 398 CA ASN A 28 8.070 4.939 1.681 1.00 53.31 C ATOM 399 C ASN A 28 7.496 3.536 1.508 1.00 71.23 C ATOM 400 O ASN A 28 8.218 2.543 1.606 1.00 60.45 O ATOM 401 CB ASN A 28 7.858 5.413 3.121 1.00 62.11 C ATOM 402 CG ASN A 28 8.780 4.717 4.103 1.00 23.13 C ATOM 403 OD1 ASN A 28 10.000 4.868 4.040 1.00 20.13 O ATOM 404 ND2 ASN A 28 8.198 3.947 5.015 1.00 55.01 N ATOM 0 H ASN A 28 6.883 6.593 1.183 1.00 35.43 H new ATOM 0 HA ASN A 28 9.139 4.905 1.470 1.00 53.31 H new ATOM 0 HB2 ASN A 28 8.022 6.489 3.174 1.00 62.11 H new ATOM 0 HB3 ASN A 28 6.822 5.234 3.410 1.00 62.11 H new ATOM 0 HD21 ASN A 28 8.766 3.451 5.701 1.00 55.01 H new ATOM 0 HD22 ASN A 28 7.183 3.852 5.029 1.00 55.01 H new ATOM 411 N GLN A 29 6.194 3.463 1.251 1.00 63.10 N ATOM 412 CA GLN A 29 5.525 2.181 1.063 1.00 20.53 C ATOM 413 C GLN A 29 5.858 1.586 -0.301 1.00 23.10 C ATOM 414 O GLN A 29 5.903 0.366 -0.463 1.00 23.44 O ATOM 415 CB GLN A 29 4.010 2.349 1.204 1.00 52.12 C ATOM 416 CG GLN A 29 3.482 1.977 2.581 1.00 43.53 C ATOM 417 CD GLN A 29 1.979 2.135 2.691 1.00 63.30 C ATOM 418 OE1 GLN A 29 1.216 1.385 2.080 1.00 52.41 O ATOM 419 NE2 GLN A 29 1.543 3.116 3.473 1.00 40.21 N ATOM 0 H GLN A 29 5.582 4.275 1.168 1.00 63.10 H new ATOM 0 HA GLN A 29 5.882 1.497 1.833 1.00 20.53 H new ATOM 0 HB2 GLN A 29 3.746 3.385 0.991 1.00 52.12 H new ATOM 0 HB3 GLN A 29 3.513 1.733 0.455 1.00 52.12 H new ATOM 0 HG2 GLN A 29 3.752 0.945 2.803 1.00 43.53 H new ATOM 0 HG3 GLN A 29 3.965 2.602 3.332 1.00 43.53 H new ATOM 0 HE21 GLN A 29 2.210 3.714 3.961 1.00 40.21 H new ATOM 0 HE22 GLN A 29 0.541 3.271 3.586 1.00 40.21 H new ATOM 428 N ALA A 30 6.090 2.454 -1.280 1.00 72.22 N ATOM 429 CA ALA A 30 6.421 2.016 -2.628 1.00 45.40 C ATOM 430 C ALA A 30 7.734 1.242 -2.648 1.00 54.20 C ATOM 431 O ALA A 30 7.951 0.388 -3.508 1.00 72.44 O ATOM 432 CB ALA A 30 6.497 3.210 -3.569 1.00 43.01 C ATOM 0 H ALA A 30 6.054 3.467 -1.163 1.00 72.22 H new ATOM 0 HA ALA A 30 5.630 1.348 -2.969 1.00 45.40 H new ATOM 0 HB1 ALA A 30 6.745 2.867 -4.573 1.00 43.01 H new ATOM 0 HB2 ALA A 30 5.534 3.720 -3.588 1.00 43.01 H new ATOM 0 HB3 ALA A 30 7.266 3.899 -3.221 1.00 43.01 H new ATOM 438 N SER A 31 8.608 1.544 -1.692 1.00 15.44 N ATOM 439 CA SER A 31 9.903 0.878 -1.603 1.00 61.31 C ATOM 440 C SER A 31 9.730 -0.635 -1.507 1.00 22.41 C ATOM 441 O SER A 31 10.638 -1.396 -1.841 1.00 34.53 O ATOM 442 CB SER A 31 10.680 1.391 -0.389 1.00 32.14 C ATOM 443 OG SER A 31 10.400 0.614 0.762 1.00 73.55 O ATOM 0 H SER A 31 8.443 2.245 -0.969 1.00 15.44 H new ATOM 0 HA SER A 31 10.465 1.106 -2.509 1.00 61.31 H new ATOM 0 HB2 SER A 31 11.749 1.363 -0.599 1.00 32.14 H new ATOM 0 HB3 SER A 31 10.420 2.433 -0.200 1.00 32.14 H new ATOM 0 HG SER A 31 9.675 1.033 1.271 1.00 73.55 H new ATOM 449 N ARG A 32 8.558 -1.062 -1.048 1.00 3.01 N ATOM 450 CA ARG A 32 8.266 -2.483 -0.907 1.00 12.55 C ATOM 451 C ARG A 32 8.136 -3.150 -2.273 1.00 40.33 C ATOM 452 O ARG A 32 8.199 -4.376 -2.386 1.00 75.43 O ATOM 453 CB ARG A 32 6.979 -2.685 -0.105 1.00 71.51 C ATOM 454 CG ARG A 32 6.981 -1.974 1.239 1.00 2.45 C ATOM 455 CD ARG A 32 6.844 -2.959 2.389 1.00 34.45 C ATOM 456 NE ARG A 32 8.142 -3.364 2.921 1.00 50.12 N ATOM 457 CZ ARG A 32 8.859 -2.620 3.756 1.00 31.03 C ATOM 458 NH1 ARG A 32 8.407 -1.438 4.152 1.00 12.14 N ATOM 459 NH2 ARG A 32 10.032 -3.057 4.197 1.00 3.14 N ATOM 0 H ARG A 32 7.796 -0.445 -0.768 1.00 3.01 H new ATOM 0 HA ARG A 32 9.095 -2.946 -0.373 1.00 12.55 H new ATOM 0 HB2 ARG A 32 6.134 -2.328 -0.694 1.00 71.51 H new ATOM 0 HB3 ARG A 32 6.826 -3.752 0.058 1.00 71.51 H new ATOM 0 HG2 ARG A 32 7.906 -1.408 1.351 1.00 2.45 H new ATOM 0 HG3 ARG A 32 6.162 -1.256 1.274 1.00 2.45 H new ATOM 0 HD2 ARG A 32 6.251 -2.507 3.184 1.00 34.45 H new ATOM 0 HD3 ARG A 32 6.301 -3.841 2.048 1.00 34.45 H new ATOM 0 HE ARG A 32 8.519 -4.268 2.636 1.00 50.12 H new ATOM 0 HH11 ARG A 32 7.506 -1.098 3.815 1.00 12.14 H new ATOM 0 HH12 ARG A 32 8.960 -0.869 4.793 1.00 12.14 H new ATOM 0 HH21 ARG A 32 10.384 -3.965 3.895 1.00 3.14 H new ATOM 0 HH22 ARG A 32 10.581 -2.485 4.838 1.00 3.14 H new ATOM 473 N ILE A 33 7.956 -2.337 -3.308 1.00 60.14 N ATOM 474 CA ILE A 33 7.818 -2.848 -4.666 1.00 24.22 C ATOM 475 C ILE A 33 8.614 -2.004 -5.655 1.00 64.33 C ATOM 476 O ILE A 33 8.430 -2.110 -6.867 1.00 62.24 O ATOM 477 CB ILE A 33 6.342 -2.880 -5.108 1.00 43.22 C ATOM 478 CG1 ILE A 33 5.450 -3.341 -3.953 1.00 23.23 C ATOM 479 CG2 ILE A 33 6.170 -3.793 -6.313 1.00 0.30 C ATOM 480 CD1 ILE A 33 4.916 -2.203 -3.111 1.00 41.10 C ATOM 0 H ILE A 33 7.902 -1.321 -3.232 1.00 60.14 H new ATOM 0 HA ILE A 33 8.210 -3.865 -4.662 1.00 24.22 H new ATOM 0 HB ILE A 33 6.042 -1.872 -5.394 1.00 43.22 H new ATOM 0 HG12 ILE A 33 4.611 -3.909 -4.356 1.00 23.23 H new ATOM 0 HG13 ILE A 33 6.017 -4.019 -3.315 1.00 23.23 H new ATOM 0 HG21 ILE A 33 5.122 -3.805 -6.614 1.00 0.30 H new ATOM 0 HG22 ILE A 33 6.780 -3.425 -7.138 1.00 0.30 H new ATOM 0 HG23 ILE A 33 6.484 -4.803 -6.052 1.00 0.30 H new ATOM 0 HD11 ILE A 33 4.292 -2.603 -2.312 1.00 41.10 H new ATOM 0 HD12 ILE A 33 5.749 -1.649 -2.678 1.00 41.10 H new ATOM 0 HD13 ILE A 33 4.322 -1.536 -3.736 1.00 41.10 H new ATOM 492 N ASN A 34 9.502 -1.167 -5.129 1.00 73.35 N ATOM 493 CA ASN A 34 10.328 -0.305 -5.965 1.00 42.13 C ATOM 494 C ASN A 34 11.795 -0.718 -5.889 1.00 22.34 C ATOM 495 O ASN A 34 12.568 -0.474 -6.816 1.00 63.31 O ATOM 496 CB ASN A 34 10.177 1.156 -5.535 1.00 30.31 C ATOM 497 CG ASN A 34 9.199 1.918 -6.410 1.00 4.33 C ATOM 498 OD1 ASN A 34 9.593 2.783 -7.193 1.00 34.33 O ATOM 499 ND2 ASN A 34 7.917 1.597 -6.281 1.00 1.25 N ATOM 0 H ASN A 34 9.668 -1.068 -4.127 1.00 73.35 H new ATOM 0 HA ASN A 34 9.991 -0.411 -6.996 1.00 42.13 H new ATOM 0 HB2 ASN A 34 9.840 1.194 -4.499 1.00 30.31 H new ATOM 0 HB3 ASN A 34 11.150 1.645 -5.571 1.00 30.31 H new ATOM 0 HD21 ASN A 34 7.213 2.074 -6.844 1.00 1.25 H new ATOM 0 HD22 ASN A 34 7.637 0.873 -5.619 1.00 1.25 H new ATOM 506 N ARG A 35 12.171 -1.346 -4.781 1.00 10.44 N ATOM 507 CA ARG A 35 13.544 -1.795 -4.584 1.00 64.34 C ATOM 508 C ARG A 35 13.742 -3.203 -5.136 1.00 11.23 C ATOM 509 O ARG A 35 14.781 -3.827 -4.918 1.00 52.32 O ATOM 510 CB ARG A 35 13.906 -1.760 -3.100 1.00 54.44 C ATOM 511 CG ARG A 35 13.253 -2.868 -2.288 1.00 1.04 C ATOM 512 CD ARG A 35 13.162 -2.501 -0.815 1.00 33.30 C ATOM 513 NE ARG A 35 14.354 -2.908 -0.074 1.00 1.52 N ATOM 514 CZ ARG A 35 14.572 -4.151 0.340 1.00 61.53 C ATOM 515 NH1 ARG A 35 13.686 -5.103 0.087 1.00 0.22 N ATOM 516 NH2 ARG A 35 15.681 -4.442 1.007 1.00 55.54 N ATOM 0 H ARG A 35 11.544 -1.556 -4.005 1.00 10.44 H new ATOM 0 HA ARG A 35 14.202 -1.117 -5.127 1.00 64.34 H new ATOM 0 HB2 ARG A 35 14.989 -1.835 -2.997 1.00 54.44 H new ATOM 0 HB3 ARG A 35 13.612 -0.796 -2.685 1.00 54.44 H new ATOM 0 HG2 ARG A 35 12.254 -3.065 -2.677 1.00 1.04 H new ATOM 0 HG3 ARG A 35 13.826 -3.788 -2.400 1.00 1.04 H new ATOM 0 HD2 ARG A 35 13.025 -1.424 -0.718 1.00 33.30 H new ATOM 0 HD3 ARG A 35 12.284 -2.975 -0.377 1.00 33.30 H new ATOM 0 HE ARG A 35 15.057 -2.199 0.137 1.00 1.52 H new ATOM 0 HH11 ARG A 35 12.833 -4.882 -0.427 1.00 0.22 H new ATOM 0 HH12 ARG A 35 13.857 -6.057 0.406 1.00 0.22 H new ATOM 0 HH21 ARG A 35 16.366 -3.711 1.202 1.00 55.54 H new ATOM 0 HH22 ARG A 35 15.849 -5.396 1.325 1.00 55.54 H new ATOM 530 N LYS A 36 12.737 -3.699 -5.850 1.00 13.41 N ATOM 531 CA LYS A 36 12.798 -5.033 -6.434 1.00 13.51 C ATOM 532 C LYS A 36 12.923 -6.098 -5.348 1.00 54.21 C ATOM 533 O LYS A 36 13.990 -6.683 -5.156 1.00 61.33 O ATOM 534 CB LYS A 36 13.980 -5.136 -7.400 1.00 20.01 C ATOM 535 CG LYS A 36 14.053 -3.990 -8.396 1.00 71.21 C ATOM 536 CD LYS A 36 15.308 -4.072 -9.248 1.00 34.12 C ATOM 537 CE LYS A 36 15.300 -3.027 -10.353 1.00 25.13 C ATOM 538 NZ LYS A 36 15.392 -3.647 -11.704 1.00 64.51 N ATOM 0 H LYS A 36 11.870 -3.196 -6.038 1.00 13.41 H new ATOM 0 HA LYS A 36 11.872 -5.204 -6.982 1.00 13.51 H new ATOM 0 HB2 LYS A 36 14.906 -5.167 -6.826 1.00 20.01 H new ATOM 0 HB3 LYS A 36 13.912 -6.077 -7.946 1.00 20.01 H new ATOM 0 HG2 LYS A 36 13.173 -4.009 -9.039 1.00 71.21 H new ATOM 0 HG3 LYS A 36 14.036 -3.040 -7.861 1.00 71.21 H new ATOM 0 HD2 LYS A 36 16.186 -3.931 -8.618 1.00 34.12 H new ATOM 0 HD3 LYS A 36 15.387 -5.067 -9.687 1.00 34.12 H new ATOM 0 HE2 LYS A 36 14.387 -2.435 -10.286 1.00 25.13 H new ATOM 0 HE3 LYS A 36 16.135 -2.341 -10.210 1.00 25.13 H new ATOM 0 HZ1 LYS A 36 15.384 -2.902 -12.429 1.00 64.51 H new ATOM 0 HZ2 LYS A 36 16.275 -4.191 -11.777 1.00 64.51 H new ATOM 0 HZ3 LYS A 36 14.581 -4.282 -11.851 1.00 64.51 H new ATOM 552 N LYS A 37 11.826 -6.346 -4.640 1.00 21.25 N ATOM 553 CA LYS A 37 11.811 -7.343 -3.575 1.00 62.51 C ATOM 554 C LYS A 37 11.908 -8.753 -4.147 1.00 44.35 C ATOM 555 O LYS A 37 12.411 -9.667 -3.492 1.00 74.32 O ATOM 556 CB LYS A 37 10.535 -7.206 -2.740 1.00 3.45 C ATOM 557 CG LYS A 37 10.611 -7.907 -1.395 1.00 14.15 C ATOM 558 CD LYS A 37 9.833 -7.155 -0.329 1.00 1.24 C ATOM 559 CE LYS A 37 8.393 -7.638 -0.245 1.00 63.31 C ATOM 560 NZ LYS A 37 7.678 -7.481 -1.542 1.00 42.32 N ATOM 0 H LYS A 37 10.935 -5.870 -4.784 1.00 21.25 H new ATOM 0 HA LYS A 37 12.677 -7.170 -2.937 1.00 62.51 H new ATOM 0 HB2 LYS A 37 10.329 -6.148 -2.578 1.00 3.45 H new ATOM 0 HB3 LYS A 37 9.696 -7.612 -3.305 1.00 3.45 H new ATOM 0 HG2 LYS A 37 10.217 -8.919 -1.488 1.00 14.15 H new ATOM 0 HG3 LYS A 37 11.653 -7.998 -1.090 1.00 14.15 H new ATOM 0 HD2 LYS A 37 10.319 -7.286 0.638 1.00 1.24 H new ATOM 0 HD3 LYS A 37 9.848 -6.088 -0.551 1.00 1.24 H new ATOM 0 HE2 LYS A 37 8.379 -8.686 0.053 1.00 63.31 H new ATOM 0 HE3 LYS A 37 7.867 -7.079 0.529 1.00 63.31 H new ATOM 0 HZ1 LYS A 37 6.652 -7.525 -1.380 1.00 42.32 H new ATOM 0 HZ2 LYS A 37 7.923 -6.563 -1.964 1.00 42.32 H new ATOM 0 HZ3 LYS A 37 7.960 -8.245 -2.188 1.00 42.32 H new ATOM 574 N LYS A 38 11.427 -8.924 -5.374 1.00 65.34 N ATOM 575 CA LYS A 38 11.464 -10.222 -6.036 1.00 73.40 C ATOM 576 C LYS A 38 12.013 -10.094 -7.453 1.00 63.22 C ATOM 577 O LYS A 38 11.346 -10.455 -8.423 1.00 33.42 O ATOM 578 CB LYS A 38 10.062 -10.837 -6.074 1.00 71.22 C ATOM 579 CG LYS A 38 10.050 -12.299 -6.484 1.00 63.10 C ATOM 580 CD LYS A 38 10.525 -13.198 -5.355 1.00 12.33 C ATOM 581 CE LYS A 38 10.946 -14.566 -5.871 1.00 11.13 C ATOM 582 NZ LYS A 38 12.243 -15.005 -5.285 1.00 53.41 N ATOM 0 H LYS A 38 11.007 -8.179 -5.930 1.00 65.34 H new ATOM 0 HA LYS A 38 12.126 -10.875 -5.467 1.00 73.40 H new ATOM 0 HB2 LYS A 38 9.605 -10.741 -5.089 1.00 71.22 H new ATOM 0 HB3 LYS A 38 9.444 -10.268 -6.769 1.00 71.22 H new ATOM 0 HG2 LYS A 38 9.041 -12.587 -6.780 1.00 63.10 H new ATOM 0 HG3 LYS A 38 10.690 -12.439 -7.355 1.00 63.10 H new ATOM 0 HD2 LYS A 38 11.364 -12.727 -4.842 1.00 12.33 H new ATOM 0 HD3 LYS A 38 9.728 -13.314 -4.621 1.00 12.33 H new ATOM 0 HE2 LYS A 38 10.174 -15.297 -5.633 1.00 11.13 H new ATOM 0 HE3 LYS A 38 11.031 -14.534 -6.957 1.00 11.13 H new ATOM 0 HZ1 LYS A 38 12.495 -15.941 -5.662 1.00 53.41 H new ATOM 0 HZ2 LYS A 38 12.986 -14.321 -5.533 1.00 53.41 H new ATOM 0 HZ3 LYS A 38 12.155 -15.060 -4.250 1.00 53.41 H new ATOM 596 N HIS A 39 13.233 -9.580 -7.567 1.00 12.42 N ATOM 597 CA HIS A 39 13.872 -9.407 -8.867 1.00 54.11 C ATOM 598 C HIS A 39 12.990 -8.583 -9.801 1.00 41.13 C ATOM 599 O HIS A 39 12.885 -8.882 -10.991 1.00 33.43 O ATOM 600 CB HIS A 39 14.172 -10.768 -9.496 1.00 61.11 C ATOM 601 CG HIS A 39 15.456 -10.802 -10.266 1.00 10.13 C ATOM 602 ND1 HIS A 39 15.898 -9.750 -11.039 1.00 13.22 N ATOM 603 CD2 HIS A 39 16.396 -11.770 -10.378 1.00 32.01 C ATOM 604 CE1 HIS A 39 17.053 -10.069 -11.596 1.00 75.33 C ATOM 605 NE2 HIS A 39 17.377 -11.291 -11.209 1.00 24.23 N ATOM 0 H HIS A 39 13.799 -9.276 -6.775 1.00 12.42 H new ATOM 0 HA HIS A 39 14.809 -8.871 -8.716 1.00 54.11 H new ATOM 0 HB2 HIS A 39 14.209 -11.522 -8.710 1.00 61.11 H new ATOM 0 HB3 HIS A 39 13.352 -11.041 -10.160 1.00 61.11 H new ATOM 0 HD2 HIS A 39 16.377 -12.739 -9.902 1.00 32.01 H new ATOM 0 HE1 HIS A 39 17.633 -9.439 -12.255 1.00 75.33 H new ATOM 0 HE2 HIS A 39 18.220 -11.796 -11.484 1.00 24.23 H new TER 614 HIS A 39