USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 354 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 32 HIS : no HD1:sc= -0.0269 K(o=-0.071,f=-4.2!) USER MOD Set 1.2: B 117 TYR OH : rot 180:sc= -0.044 USER MOD Set 2.1: A 24 ASN : amide:sc= -2.01! C(o=-2!,f=-0.44!) USER MOD Set 2.2: B 112 THR OG1 : rot 32:sc= 0.00331 USER MOD Single : A 15 LYS NZ :NH3+ -162:sc= -0.0325 (180deg=-0.279) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= 1.01 K(o=1,f=-0.43) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= 0.903 (180deg=0.844) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.706 USER MOD Single : A 37 THR OG1 : rot 174:sc= -2.08! USER MOD Single : A 38 THR OG1 : rot -122:sc= 1.48 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 118 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 11.486 -6.537 1.051 1.00 15.00 N ATOM 2 CA PHE A 12 12.424 -5.413 0.811 1.00 15.00 C ATOM 3 C PHE A 12 11.708 -4.060 0.863 1.00 15.00 C ATOM 4 O PHE A 12 12.336 -3.017 0.694 1.00 15.00 O ATOM 5 CB PHE A 12 13.134 -5.584 -0.545 1.00 15.00 C ATOM 6 CG PHE A 12 12.279 -5.262 -1.746 1.00 15.00 C ATOM 7 CD1 PHE A 12 11.451 -6.219 -2.308 1.00 15.00 C ATOM 8 CD2 PHE A 12 12.311 -3.997 -2.313 1.00 15.00 C ATOM 9 CE1 PHE A 12 10.668 -5.920 -3.406 1.00 15.00 C ATOM 10 CE2 PHE A 12 11.533 -3.693 -3.409 1.00 15.00 C ATOM 11 CZ PHE A 12 10.709 -4.654 -3.956 1.00 15.00 C ATOM 0 HA PHE A 12 13.167 -5.430 1.608 1.00 15.00 H new ATOM 0 HB2 PHE A 12 14.016 -4.944 -0.562 1.00 15.00 H new ATOM 0 HB3 PHE A 12 13.484 -6.613 -0.630 1.00 15.00 H new ATOM 0 HD1 PHE A 12 11.417 -7.211 -1.883 1.00 15.00 H new ATOM 0 HD2 PHE A 12 12.954 -3.240 -1.890 1.00 15.00 H new ATOM 0 HE1 PHE A 12 10.025 -6.675 -3.834 1.00 15.00 H new ATOM 0 HE2 PHE A 12 11.569 -2.703 -3.839 1.00 15.00 H new ATOM 0 HZ PHE A 12 10.097 -4.417 -4.813 1.00 15.00 H new ATOM 21 N LEU A 13 10.400 -4.071 1.096 1.00 15.00 N ATOM 22 CA LEU A 13 9.636 -2.831 1.200 1.00 15.00 C ATOM 23 C LEU A 13 9.430 -2.450 2.669 1.00 15.00 C ATOM 24 O LEU A 13 9.731 -3.248 3.559 1.00 15.00 O ATOM 25 CB LEU A 13 8.276 -2.910 0.450 1.00 15.00 C ATOM 26 CG LEU A 13 7.489 -4.237 0.478 1.00 15.00 C ATOM 27 CD1 LEU A 13 8.133 -5.286 -0.417 1.00 15.00 C ATOM 28 CD2 LEU A 13 7.333 -4.763 1.895 1.00 15.00 C ATOM 0 H LEU A 13 9.848 -4.920 1.216 1.00 15.00 H new ATOM 0 HA LEU A 13 10.219 -2.049 0.713 1.00 15.00 H new ATOM 0 HB2 LEU A 13 7.629 -2.133 0.857 1.00 15.00 H new ATOM 0 HB3 LEU A 13 8.459 -2.657 -0.594 1.00 15.00 H new ATOM 0 HG LEU A 13 6.494 -4.027 0.087 1.00 15.00 H new ATOM 0 HD11 LEU A 13 7.553 -6.208 -0.373 1.00 15.00 H new ATOM 0 HD12 LEU A 13 8.159 -4.922 -1.444 1.00 15.00 H new ATOM 0 HD13 LEU A 13 9.150 -5.481 -0.076 1.00 15.00 H new ATOM 0 HD21 LEU A 13 6.774 -5.698 1.876 1.00 15.00 H new ATOM 0 HD22 LEU A 13 8.318 -4.937 2.329 1.00 15.00 H new ATOM 0 HD23 LEU A 13 6.795 -4.031 2.498 1.00 15.00 H new ATOM 40 N PRO A 14 8.950 -1.217 2.936 1.00 15.00 N ATOM 41 CA PRO A 14 8.634 -0.747 4.291 1.00 15.00 C ATOM 42 C PRO A 14 7.921 -1.789 5.147 1.00 15.00 C ATOM 43 O PRO A 14 6.885 -2.334 4.754 1.00 15.00 O ATOM 44 CB PRO A 14 7.712 0.434 4.017 1.00 15.00 C ATOM 45 CG PRO A 14 8.247 1.015 2.760 1.00 15.00 C ATOM 46 CD PRO A 14 8.700 -0.156 1.932 1.00 15.00 C ATOM 0 HA PRO A 14 9.533 -0.508 4.859 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.676 0.115 3.901 1.00 15.00 H new ATOM 0 HB3 PRO A 14 7.734 1.156 4.833 1.00 15.00 H new ATOM 0 HG2 PRO A 14 7.483 1.591 2.238 1.00 15.00 H new ATOM 0 HG3 PRO A 14 9.075 1.694 2.964 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.939 -0.457 1.212 1.00 15.00 H new ATOM 0 HD3 PRO A 14 9.600 0.079 1.364 1.00 15.00 H new ATOM 54 N LYS A 15 8.494 -2.061 6.313 1.00 15.00 N ATOM 55 CA LYS A 15 7.931 -3.019 7.253 1.00 15.00 C ATOM 56 C LYS A 15 6.538 -2.586 7.701 1.00 15.00 C ATOM 57 O LYS A 15 6.377 -1.566 8.376 1.00 15.00 O ATOM 58 CB LYS A 15 8.867 -3.172 8.458 1.00 15.00 C ATOM 59 CG LYS A 15 8.280 -3.967 9.613 1.00 15.00 C ATOM 60 CD LYS A 15 9.303 -4.174 10.717 1.00 15.00 C ATOM 61 CE LYS A 15 8.650 -4.643 12.006 1.00 15.00 C ATOM 62 NZ LYS A 15 7.826 -3.573 12.630 1.00 15.00 N1+ ATOM 0 H LYS A 15 9.359 -1.625 6.632 1.00 15.00 H new ATOM 0 HA LYS A 15 7.834 -3.984 6.756 1.00 15.00 H new ATOM 0 HB2 LYS A 15 9.786 -3.657 8.129 1.00 15.00 H new ATOM 0 HB3 LYS A 15 9.141 -2.180 8.818 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.411 -3.444 10.013 1.00 15.00 H new ATOM 0 HG3 LYS A 15 7.931 -4.934 9.251 1.00 15.00 H new ATOM 0 HD2 LYS A 15 10.042 -4.908 10.395 1.00 15.00 H new ATOM 0 HD3 LYS A 15 9.837 -3.241 10.898 1.00 15.00 H new ATOM 0 HE2 LYS A 15 8.023 -5.511 11.801 1.00 15.00 H new ATOM 0 HE3 LYS A 15 9.420 -4.964 12.707 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 7.650 -3.808 13.628 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 8.332 -2.666 12.571 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 6.919 -3.496 12.128 1.00 15.00 H new ATOM 76 N GLY A 16 5.538 -3.363 7.308 1.00 15.00 N ATOM 77 CA GLY A 16 4.165 -3.043 7.641 1.00 15.00 C ATOM 78 C GLY A 16 3.277 -2.980 6.414 1.00 15.00 C ATOM 79 O GLY A 16 2.052 -3.095 6.519 1.00 15.00 O ATOM 0 H GLY A 16 5.655 -4.215 6.760 1.00 15.00 H new ATOM 0 HA2 GLY A 16 3.776 -3.792 8.330 1.00 15.00 H new ATOM 0 HA3 GLY A 16 4.133 -2.085 8.160 1.00 15.00 H new ATOM 83 N TRP A 17 3.897 -2.805 5.251 1.00 15.00 N ATOM 84 CA TRP A 17 3.165 -2.709 3.996 1.00 15.00 C ATOM 85 C TRP A 17 3.264 -4.001 3.199 1.00 15.00 C ATOM 86 O TRP A 17 4.353 -4.521 2.962 1.00 15.00 O ATOM 87 CB TRP A 17 3.698 -1.559 3.141 1.00 15.00 C ATOM 88 CG TRP A 17 3.498 -0.207 3.744 1.00 15.00 C ATOM 89 CD1 TRP A 17 4.313 0.393 4.655 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.438 0.727 3.468 1.00 15.00 C ATOM 91 NE1 TRP A 17 3.832 1.636 4.975 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.688 1.869 4.257 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.301 0.725 2.636 1.00 15.00 C ATOM 94 CZ2 TRP A 17 1.859 2.987 4.237 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.489 1.832 2.623 1.00 15.00 C ATOM 96 CH2 TRP A 17 0.769 2.953 3.414 1.00 15.00 C ATOM 0 H TRP A 17 4.909 -2.727 5.153 1.00 15.00 H new ATOM 0 HA TRP A 17 2.121 -2.523 4.248 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.763 -1.713 2.967 1.00 15.00 H new ATOM 0 HB3 TRP A 17 3.208 -1.587 2.168 1.00 15.00 H new ATOM 0 HD1 TRP A 17 5.209 -0.047 5.066 1.00 15.00 H new ATOM 0 HE1 TRP A 17 4.257 2.283 5.640 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.072 -0.132 2.020 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 2.070 3.851 4.850 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.385 1.838 1.989 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.110 3.808 3.373 1.00 15.00 H new ATOM 107 N GLU A 18 2.118 -4.503 2.786 1.00 15.00 N ATOM 108 CA GLU A 18 2.044 -5.631 1.877 1.00 15.00 C ATOM 109 C GLU A 18 1.768 -5.132 0.465 1.00 15.00 C ATOM 110 O GLU A 18 1.036 -4.162 0.276 1.00 15.00 O ATOM 111 CB GLU A 18 0.946 -6.594 2.324 1.00 15.00 C ATOM 112 CG GLU A 18 1.412 -7.598 3.363 1.00 15.00 C ATOM 113 CD GLU A 18 0.344 -8.610 3.713 1.00 15.00 C ATOM 114 OE1 GLU A 18 0.027 -9.463 2.864 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 -0.185 -8.552 4.842 1.00 15.00 O ATOM 0 H GLU A 18 1.209 -4.140 3.072 1.00 15.00 H new ATOM 0 HA GLU A 18 2.995 -6.163 1.886 1.00 15.00 H new ATOM 0 HB2 GLU A 18 0.113 -6.020 2.731 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.568 -7.131 1.454 1.00 15.00 H new ATOM 0 HG2 GLU A 18 2.293 -8.120 2.989 1.00 15.00 H new ATOM 0 HG3 GLU A 18 1.714 -7.067 4.266 1.00 15.00 H new ATOM 122 N VAL A 19 2.352 -5.782 -0.526 1.00 15.00 N ATOM 123 CA VAL A 19 2.128 -5.390 -1.908 1.00 15.00 C ATOM 124 C VAL A 19 0.992 -6.212 -2.513 1.00 15.00 C ATOM 125 O VAL A 19 1.153 -7.400 -2.800 1.00 15.00 O ATOM 126 CB VAL A 19 3.403 -5.552 -2.767 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.191 -4.980 -4.159 1.00 15.00 C ATOM 128 CG2 VAL A 19 4.594 -4.892 -2.089 1.00 15.00 C ATOM 0 H VAL A 19 2.980 -6.577 -0.403 1.00 15.00 H new ATOM 0 HA VAL A 19 1.856 -4.334 -1.907 1.00 15.00 H new ATOM 0 HB VAL A 19 3.614 -6.617 -2.866 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.101 -5.105 -4.746 1.00 15.00 H new ATOM 0 HG12 VAL A 19 2.370 -5.505 -4.647 1.00 15.00 H new ATOM 0 HG13 VAL A 19 2.950 -3.920 -4.084 1.00 15.00 H new ATOM 0 HG21 VAL A 19 5.481 -5.017 -2.710 1.00 15.00 H new ATOM 0 HG22 VAL A 19 4.393 -3.829 -1.954 1.00 15.00 H new ATOM 0 HG23 VAL A 19 4.763 -5.356 -1.117 1.00 15.00 H new ATOM 138 N ARG A 20 -0.162 -5.584 -2.676 1.00 15.00 N ATOM 139 CA ARG A 20 -1.319 -6.251 -3.259 1.00 15.00 C ATOM 140 C ARG A 20 -1.554 -5.713 -4.668 1.00 15.00 C ATOM 141 O ARG A 20 -1.751 -4.514 -4.859 1.00 15.00 O ATOM 142 CB ARG A 20 -2.562 -6.036 -2.382 1.00 15.00 C ATOM 143 CG ARG A 20 -3.780 -6.823 -2.846 1.00 15.00 C ATOM 144 CD ARG A 20 -5.008 -6.569 -1.973 1.00 15.00 C ATOM 145 NE ARG A 20 -4.866 -7.094 -0.611 1.00 15.00 N ATOM 146 CZ ARG A 20 -4.941 -8.391 -0.297 1.00 15.00 C ATOM 147 NH1 ARG A 20 -5.127 -9.299 -1.252 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -4.863 -8.777 0.970 1.00 15.00 N ATOM 0 H ARG A 20 -0.324 -4.612 -2.413 1.00 15.00 H new ATOM 0 HA ARG A 20 -1.128 -7.323 -3.313 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.326 -6.320 -1.356 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -2.809 -4.974 -2.370 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -4.010 -6.556 -3.877 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -3.546 -7.887 -2.837 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -5.196 -5.496 -1.924 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -5.880 -7.024 -2.442 1.00 15.00 H new ATOM 0 HE ARG A 20 -4.700 -6.428 0.143 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -5.213 -9.005 -2.225 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -5.184 -10.288 -1.011 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -4.745 -8.083 1.708 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -4.921 -9.768 1.206 1.00 15.00 H new ATOM 162 N HIS A 21 -1.546 -6.598 -5.656 1.00 15.00 N ATOM 163 CA HIS A 21 -1.616 -6.167 -7.045 1.00 15.00 C ATOM 164 C HIS A 21 -3.067 -6.075 -7.497 1.00 15.00 C ATOM 165 O HIS A 21 -3.818 -7.048 -7.425 1.00 15.00 O ATOM 166 CB HIS A 21 -0.844 -7.129 -7.954 1.00 15.00 C ATOM 167 CG HIS A 21 -0.474 -6.534 -9.283 1.00 15.00 C ATOM 168 ND1 HIS A 21 -1.310 -6.540 -10.381 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.654 -5.897 -9.677 1.00 15.00 C ATOM 170 CE1 HIS A 21 -0.711 -5.932 -11.387 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.478 -5.533 -10.987 1.00 15.00 N ATOM 0 H HIS A 21 -1.492 -7.608 -5.524 1.00 15.00 H new ATOM 0 HA HIS A 21 -1.158 -5.181 -7.118 1.00 15.00 H new ATOM 0 HB2 HIS A 21 0.064 -7.449 -7.443 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -1.447 -8.022 -8.120 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.529 -5.710 -9.072 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -1.126 -5.786 -12.373 1.00 15.00 H new ATOM 0 HE2 HIS A 21 1.159 -5.034 -11.559 1.00 15.00 H new ATOM 180 N ALA A 22 -3.448 -4.900 -7.969 1.00 15.00 N ATOM 181 CA ALA A 22 -4.817 -4.636 -8.382 1.00 15.00 C ATOM 182 C ALA A 22 -4.987 -4.855 -9.880 1.00 15.00 C ATOM 183 O ALA A 22 -3.999 -4.907 -10.618 1.00 15.00 O ATOM 184 CB ALA A 22 -5.192 -3.208 -8.021 1.00 15.00 C ATOM 0 H ALA A 22 -2.819 -4.104 -8.077 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.476 -5.330 -7.860 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -6.218 -3.012 -8.331 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -5.106 -3.071 -6.943 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.521 -2.516 -8.529 1.00 15.00 H new ATOM 190 N PRO A 23 -6.244 -4.980 -10.354 1.00 15.00 N ATOM 191 CA PRO A 23 -6.557 -5.055 -11.790 1.00 15.00 C ATOM 192 C PRO A 23 -6.303 -3.724 -12.505 1.00 15.00 C ATOM 193 O PRO A 23 -6.611 -3.565 -13.684 1.00 15.00 O ATOM 194 CB PRO A 23 -8.055 -5.395 -11.827 1.00 15.00 C ATOM 195 CG PRO A 23 -8.399 -5.832 -10.442 1.00 15.00 C ATOM 196 CD PRO A 23 -7.460 -5.096 -9.534 1.00 15.00 C ATOM 0 HA PRO A 23 -5.931 -5.788 -12.299 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -8.647 -4.529 -12.124 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -8.261 -6.184 -12.550 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -9.437 -5.597 -10.205 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -8.283 -6.910 -10.333 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.852 -4.119 -9.251 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -7.275 -5.645 -8.611 1.00 15.00 H new ATOM 204 N ASN A 24 -5.731 -2.774 -11.771 1.00 15.00 N ATOM 205 CA ASN A 24 -5.357 -1.473 -12.317 1.00 15.00 C ATOM 206 C ASN A 24 -4.026 -1.560 -13.048 1.00 15.00 C ATOM 207 O ASN A 24 -3.433 -0.538 -13.397 1.00 15.00 O ATOM 208 CB ASN A 24 -5.279 -0.431 -11.196 1.00 15.00 C ATOM 209 CG ASN A 24 -6.642 -0.102 -10.604 1.00 15.00 C ATOM 210 OD1 ASN A 24 -6.756 0.231 -9.429 1.00 15.00 O ATOM 211 ND2 ASN A 24 -7.688 -0.184 -11.411 1.00 15.00 N ATOM 0 H ASN A 24 -5.514 -2.884 -10.781 1.00 15.00 H new ATOM 0 HA ASN A 24 -6.122 -1.166 -13.031 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -4.624 -0.801 -10.407 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -4.826 0.481 -11.584 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -8.621 0.033 -11.060 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -7.561 -0.464 -12.384 1.00 15.00 H new ATOM 218 N GLY A 25 -3.582 -2.792 -13.317 1.00 15.00 N ATOM 219 CA GLY A 25 -2.253 -3.006 -13.851 1.00 15.00 C ATOM 220 C GLY A 25 -1.227 -2.395 -12.935 1.00 15.00 C ATOM 221 O GLY A 25 -0.162 -1.954 -13.364 1.00 15.00 O ATOM 0 H GLY A 25 -4.125 -3.643 -13.172 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -2.064 -4.074 -13.962 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -2.175 -2.564 -14.844 1.00 15.00 H new ATOM 225 N ARG A 26 -1.572 -2.377 -11.659 1.00 15.00 N ATOM 226 CA ARG A 26 -0.820 -1.647 -10.672 1.00 15.00 C ATOM 227 C ARG A 26 -0.918 -2.328 -9.313 1.00 15.00 C ATOM 228 O ARG A 26 -1.995 -2.765 -8.911 1.00 15.00 O ATOM 229 CB ARG A 26 -1.362 -0.215 -10.579 1.00 15.00 C ATOM 230 CG ARG A 26 -0.659 0.609 -9.527 1.00 15.00 C ATOM 231 CD ARG A 26 -0.687 2.089 -9.863 1.00 15.00 C ATOM 232 NE ARG A 26 0.251 2.824 -9.027 1.00 15.00 N ATOM 233 CZ ARG A 26 0.905 3.920 -9.422 1.00 15.00 C ATOM 234 NH1 ARG A 26 0.593 4.510 -10.570 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 1.843 4.450 -8.647 1.00 15.00 N ATOM 0 H ARG A 26 -2.383 -2.870 -11.285 1.00 15.00 H new ATOM 0 HA ARG A 26 0.228 -1.624 -10.970 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -1.255 0.273 -11.548 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -2.428 -0.249 -10.355 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -1.134 0.446 -8.560 1.00 15.00 H new ATOM 0 HG3 ARG A 26 0.375 0.276 -9.435 1.00 15.00 H new ATOM 0 HD2 ARG A 26 -0.436 2.233 -10.914 1.00 15.00 H new ATOM 0 HD3 ARG A 26 -1.694 2.481 -9.719 1.00 15.00 H new ATOM 0 HE ARG A 26 0.419 2.481 -8.081 1.00 15.00 H new ATOM 0 HH11 ARG A 26 -0.149 4.127 -11.155 1.00 15.00 H new ATOM 0 HH12 ARG A 26 1.096 5.347 -10.867 1.00 15.00 H new ATOM 0 HH21 ARG A 26 2.065 4.021 -7.749 1.00 15.00 H new ATOM 0 HH22 ARG A 26 2.342 5.287 -8.950 1.00 15.00 H new ATOM 249 N PRO A 27 0.202 -2.432 -8.589 1.00 15.00 N ATOM 250 CA PRO A 27 0.202 -2.897 -7.213 1.00 15.00 C ATOM 251 C PRO A 27 0.023 -1.747 -6.233 1.00 15.00 C ATOM 252 O PRO A 27 0.736 -0.745 -6.308 1.00 15.00 O ATOM 253 CB PRO A 27 1.596 -3.505 -7.036 1.00 15.00 C ATOM 254 CG PRO A 27 2.434 -3.009 -8.178 1.00 15.00 C ATOM 255 CD PRO A 27 1.565 -2.149 -9.058 1.00 15.00 C ATOM 0 HA PRO A 27 -0.613 -3.595 -7.020 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.029 -3.207 -6.081 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.546 -4.594 -7.038 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.284 -2.436 -7.806 1.00 15.00 H new ATOM 0 HG3 PRO A 27 2.839 -3.847 -8.745 1.00 15.00 H new ATOM 0 HD2 PRO A 27 1.812 -1.092 -8.954 1.00 15.00 H new ATOM 0 HD3 PRO A 27 1.687 -2.403 -10.111 1.00 15.00 H new ATOM 263 N PHE A 28 -0.930 -1.880 -5.326 1.00 15.00 N ATOM 264 CA PHE A 28 -1.088 -0.891 -4.284 1.00 15.00 C ATOM 265 C PHE A 28 -0.501 -1.423 -2.976 1.00 15.00 C ATOM 266 O PHE A 28 -0.593 -2.615 -2.669 1.00 15.00 O ATOM 267 CB PHE A 28 -2.554 -0.447 -4.118 1.00 15.00 C ATOM 268 CG PHE A 28 -3.563 -1.526 -3.795 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.558 -2.164 -2.568 1.00 15.00 C ATOM 270 CD2 PHE A 28 -4.548 -1.862 -4.710 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.506 -3.118 -2.261 1.00 15.00 C ATOM 272 CE2 PHE A 28 -5.499 -2.824 -4.407 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.475 -3.449 -3.181 1.00 15.00 C ATOM 0 H PHE A 28 -1.595 -2.653 -5.293 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.537 0.003 -4.575 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.594 0.303 -3.328 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -2.866 0.044 -5.039 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -2.801 -1.912 -1.840 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -4.575 -1.369 -5.670 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -4.488 -3.606 -1.298 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -6.257 -3.082 -5.131 1.00 15.00 H new ATOM 0 HZ PHE A 28 -6.215 -4.198 -2.941 1.00 15.00 H new ATOM 283 N PHE A 29 0.113 -0.532 -2.226 1.00 15.00 N ATOM 284 CA PHE A 29 0.778 -0.877 -0.979 1.00 15.00 C ATOM 285 C PHE A 29 -0.180 -0.766 0.173 1.00 15.00 C ATOM 286 O PHE A 29 -0.939 0.203 0.257 1.00 15.00 O ATOM 287 CB PHE A 29 1.953 0.067 -0.765 1.00 15.00 C ATOM 288 CG PHE A 29 2.989 -0.106 -1.823 1.00 15.00 C ATOM 289 CD1 PHE A 29 3.930 -1.116 -1.725 1.00 15.00 C ATOM 290 CD2 PHE A 29 2.990 0.711 -2.941 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.861 -1.309 -2.721 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.917 0.515 -3.950 1.00 15.00 C ATOM 293 CZ PHE A 29 4.855 -0.498 -3.835 1.00 15.00 C ATOM 0 H PHE A 29 0.167 0.459 -2.462 1.00 15.00 H new ATOM 0 HA PHE A 29 1.135 -1.905 -1.034 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.598 1.098 -0.766 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.396 -0.117 0.214 1.00 15.00 H new ATOM 0 HD1 PHE A 29 3.934 -1.760 -0.858 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.263 1.506 -3.026 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.595 -2.095 -2.629 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.909 1.150 -4.824 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.582 -0.652 -4.619 1.00 15.00 H new ATOM 303 N ILE A 30 -0.142 -1.727 1.082 1.00 15.00 N ATOM 304 CA ILE A 30 -1.103 -1.716 2.155 1.00 15.00 C ATOM 305 C ILE A 30 -0.495 -1.811 3.543 1.00 15.00 C ATOM 306 O ILE A 30 0.240 -2.740 3.867 1.00 15.00 O ATOM 307 CB ILE A 30 -2.174 -2.814 1.976 1.00 15.00 C ATOM 308 CG1 ILE A 30 -1.520 -4.194 1.842 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.039 -2.517 0.764 1.00 15.00 C ATOM 310 CD1 ILE A 30 -2.506 -5.330 1.684 1.00 15.00 C ATOM 0 H ILE A 30 0.524 -2.499 1.095 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.573 -0.735 2.088 1.00 15.00 H new ATOM 0 HB ILE A 30 -2.808 -2.821 2.863 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -0.851 -4.185 0.982 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -0.905 -4.380 2.723 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -3.789 -3.300 0.651 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.535 -1.556 0.898 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.415 -2.482 -0.129 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -1.965 -6.272 1.595 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.160 -5.368 2.555 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.105 -5.170 0.787 1.00 15.00 H new ATOM 322 N ASP A 31 -0.858 -0.833 4.359 1.00 15.00 N ATOM 323 CA ASP A 31 -0.379 -0.720 5.728 1.00 15.00 C ATOM 324 C ASP A 31 -1.393 -1.294 6.707 1.00 15.00 C ATOM 325 O ASP A 31 -2.562 -0.897 6.713 1.00 15.00 O ATOM 326 CB ASP A 31 -0.119 0.747 6.058 1.00 15.00 C ATOM 327 CG ASP A 31 0.000 0.996 7.542 1.00 15.00 C ATOM 328 OD1 ASP A 31 0.899 0.423 8.175 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -0.823 1.758 8.087 1.00 15.00 O ATOM 0 H ASP A 31 -1.500 -0.088 4.087 1.00 15.00 H new ATOM 0 HA ASP A 31 0.547 -1.288 5.819 1.00 15.00 H new ATOM 0 HB2 ASP A 31 0.798 1.070 5.565 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.929 1.355 5.655 1.00 15.00 H new ATOM 334 N HIS A 32 -0.931 -2.209 7.551 1.00 15.00 N ATOM 335 CA HIS A 32 -1.800 -2.862 8.526 1.00 15.00 C ATOM 336 C HIS A 32 -1.816 -2.107 9.851 1.00 15.00 C ATOM 337 O HIS A 32 -2.528 -2.489 10.777 1.00 15.00 O ATOM 338 CB HIS A 32 -1.349 -4.306 8.781 1.00 15.00 C ATOM 339 CG HIS A 32 -1.534 -5.229 7.614 1.00 15.00 C ATOM 340 ND1 HIS A 32 -2.643 -6.025 7.455 1.00 15.00 N ATOM 341 CD2 HIS A 32 -0.733 -5.494 6.556 1.00 15.00 C ATOM 342 CE1 HIS A 32 -2.520 -6.733 6.351 1.00 15.00 C ATOM 343 NE2 HIS A 32 -1.368 -6.436 5.783 1.00 15.00 N ATOM 0 H HIS A 32 0.041 -2.517 7.581 1.00 15.00 H new ATOM 0 HA HIS A 32 -2.806 -2.863 8.106 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.295 -4.300 9.061 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -1.903 -4.701 9.633 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.229 -5.047 6.356 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -3.244 -7.440 5.973 1.00 15.00 H new ATOM 0 HE2 HIS A 32 -1.009 -6.837 4.917 1.00 15.00 H new ATOM 352 N ASN A 33 -1.039 -1.037 9.943 1.00 15.00 N ATOM 353 CA ASN A 33 -0.905 -0.310 11.199 1.00 15.00 C ATOM 354 C ASN A 33 -1.985 0.755 11.351 1.00 15.00 C ATOM 355 O ASN A 33 -2.707 0.780 12.348 1.00 15.00 O ATOM 356 CB ASN A 33 0.474 0.348 11.312 1.00 15.00 C ATOM 357 CG ASN A 33 1.621 -0.646 11.242 1.00 15.00 C ATOM 358 OD1 ASN A 33 2.044 -1.198 12.255 1.00 15.00 O ATOM 359 ND2 ASN A 33 2.146 -0.862 10.047 1.00 15.00 N ATOM 0 H ASN A 33 -0.495 -0.655 9.169 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.021 -1.041 11.999 1.00 15.00 H new ATOM 0 HB2 ASN A 33 0.587 1.079 10.512 1.00 15.00 H new ATOM 0 HB3 ASN A 33 0.532 0.894 12.254 1.00 15.00 H new ATOM 0 HD21 ASN A 33 2.930 -1.506 9.943 1.00 15.00 H new ATOM 0 HD22 ASN A 33 1.767 -0.384 9.229 1.00 15.00 H new ATOM 366 N THR A 34 -2.094 1.630 10.361 1.00 15.00 N ATOM 367 CA THR A 34 -2.971 2.789 10.454 1.00 15.00 C ATOM 368 C THR A 34 -4.084 2.733 9.398 1.00 15.00 C ATOM 369 O THR A 34 -4.764 3.725 9.137 1.00 15.00 O ATOM 370 CB THR A 34 -2.143 4.084 10.287 1.00 15.00 C ATOM 371 OG1 THR A 34 -0.951 3.994 11.082 1.00 15.00 O ATOM 372 CG2 THR A 34 -2.928 5.315 10.717 1.00 15.00 C ATOM 0 H THR A 34 -1.584 1.559 9.481 1.00 15.00 H new ATOM 0 HA THR A 34 -3.443 2.783 11.437 1.00 15.00 H new ATOM 0 HB THR A 34 -1.896 4.186 9.230 1.00 15.00 H new ATOM 0 HG1 THR A 34 -0.424 4.814 10.976 1.00 15.00 H new ATOM 0 HG21 THR A 34 -2.312 6.204 10.584 1.00 15.00 H new ATOM 0 HG22 THR A 34 -3.828 5.403 10.109 1.00 15.00 H new ATOM 0 HG23 THR A 34 -3.207 5.220 11.766 1.00 15.00 H new ATOM 380 N LYS A 35 -4.284 1.549 8.819 1.00 15.00 N ATOM 381 CA LYS A 35 -5.298 1.335 7.794 1.00 15.00 C ATOM 382 C LYS A 35 -5.121 2.302 6.621 1.00 15.00 C ATOM 383 O LYS A 35 -5.880 3.266 6.481 1.00 15.00 O ATOM 384 CB LYS A 35 -6.711 1.479 8.386 1.00 15.00 C ATOM 385 CG LYS A 35 -6.916 0.731 9.697 1.00 15.00 C ATOM 386 CD LYS A 35 -6.886 -0.774 9.501 1.00 15.00 C ATOM 387 CE LYS A 35 -8.180 -1.283 8.886 1.00 15.00 C ATOM 388 NZ LYS A 35 -9.303 -1.277 9.866 1.00 15.00 N1+ ATOM 0 H LYS A 35 -3.746 0.713 9.049 1.00 15.00 H new ATOM 0 HA LYS A 35 -5.173 0.319 7.419 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -6.920 2.537 8.547 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.437 1.119 7.657 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -6.140 1.020 10.405 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -7.871 1.021 10.135 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -6.047 -1.041 8.859 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -6.721 -1.264 10.461 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -8.443 -0.663 8.029 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -8.030 -2.296 8.512 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -10.144 -1.709 9.433 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -9.030 -1.820 10.710 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -9.520 -0.297 10.140 1.00 15.00 H new ATOM 402 N THR A 36 -4.105 2.064 5.795 1.00 15.00 N ATOM 403 CA THR A 36 -3.816 2.964 4.679 1.00 15.00 C ATOM 404 C THR A 36 -3.307 2.217 3.446 1.00 15.00 C ATOM 405 O THR A 36 -2.687 1.157 3.555 1.00 15.00 O ATOM 406 CB THR A 36 -2.793 4.058 5.070 1.00 15.00 C ATOM 407 OG1 THR A 36 -1.723 3.493 5.840 1.00 15.00 O ATOM 408 CG2 THR A 36 -3.451 5.180 5.861 1.00 15.00 C ATOM 0 H THR A 36 -3.474 1.266 5.874 1.00 15.00 H new ATOM 0 HA THR A 36 -4.765 3.438 4.430 1.00 15.00 H new ATOM 0 HB THR A 36 -2.394 4.476 4.146 1.00 15.00 H new ATOM 0 HG1 THR A 36 -1.084 4.197 6.078 1.00 15.00 H new ATOM 0 HG21 THR A 36 -2.704 5.930 6.119 1.00 15.00 H new ATOM 0 HG22 THR A 36 -4.234 5.640 5.258 1.00 15.00 H new ATOM 0 HG23 THR A 36 -3.887 4.774 6.774 1.00 15.00 H new ATOM 416 N THR A 37 -3.597 2.778 2.275 1.00 15.00 N ATOM 417 CA THR A 37 -3.149 2.224 1.007 1.00 15.00 C ATOM 418 C THR A 37 -2.546 3.325 0.133 1.00 15.00 C ATOM 419 O THR A 37 -3.089 4.430 0.058 1.00 15.00 O ATOM 420 CB THR A 37 -4.321 1.554 0.257 1.00 15.00 C ATOM 421 OG1 THR A 37 -4.843 0.471 1.033 1.00 15.00 O ATOM 422 CG2 THR A 37 -3.890 1.035 -1.105 1.00 15.00 C ATOM 0 H THR A 37 -4.150 3.630 2.182 1.00 15.00 H new ATOM 0 HA THR A 37 -2.389 1.471 1.216 1.00 15.00 H new ATOM 0 HB THR A 37 -5.092 2.310 0.107 1.00 15.00 H new ATOM 0 HG1 THR A 37 -5.645 0.114 0.598 1.00 15.00 H new ATOM 0 HG21 THR A 37 -4.741 0.570 -1.603 1.00 15.00 H new ATOM 0 HG22 THR A 37 -3.523 1.864 -1.711 1.00 15.00 H new ATOM 0 HG23 THR A 37 -3.096 0.298 -0.979 1.00 15.00 H new ATOM 430 N THR A 38 -1.422 3.029 -0.513 1.00 15.00 N ATOM 431 CA THR A 38 -0.762 3.995 -1.381 1.00 15.00 C ATOM 432 C THR A 38 -0.328 3.353 -2.690 1.00 15.00 C ATOM 433 O THR A 38 0.100 2.207 -2.719 1.00 15.00 O ATOM 434 CB THR A 38 0.451 4.653 -0.684 1.00 15.00 C ATOM 435 OG1 THR A 38 1.145 5.516 -1.596 1.00 15.00 O ATOM 436 CG2 THR A 38 1.412 3.607 -0.141 1.00 15.00 C ATOM 0 H THR A 38 -0.950 2.127 -0.451 1.00 15.00 H new ATOM 0 HA THR A 38 -1.491 4.775 -1.601 1.00 15.00 H new ATOM 0 HB THR A 38 0.071 5.240 0.152 1.00 15.00 H new ATOM 0 HG1 THR A 38 2.077 5.224 -1.677 1.00 15.00 H new ATOM 0 HG21 THR A 38 2.254 4.103 0.343 1.00 15.00 H new ATOM 0 HG22 THR A 38 0.895 2.979 0.584 1.00 15.00 H new ATOM 0 HG23 THR A 38 1.778 2.988 -0.961 1.00 15.00 H new ATOM 444 N TRP A 39 -0.466 4.095 -3.778 1.00 15.00 N ATOM 445 CA TRP A 39 -0.054 3.603 -5.084 1.00 15.00 C ATOM 446 C TRP A 39 1.431 3.849 -5.293 1.00 15.00 C ATOM 447 O TRP A 39 2.034 3.330 -6.231 1.00 15.00 O ATOM 448 CB TRP A 39 -0.864 4.271 -6.198 1.00 15.00 C ATOM 449 CG TRP A 39 -2.323 3.958 -6.118 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.294 4.741 -5.565 1.00 15.00 C ATOM 451 CD2 TRP A 39 -2.979 2.771 -6.589 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.508 4.117 -5.654 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.345 2.908 -6.278 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.550 1.605 -7.244 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -5.280 1.929 -6.589 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -3.484 0.638 -7.552 1.00 15.00 C ATOM 457 CH2 TRP A 39 -4.834 0.804 -7.224 1.00 15.00 C ATOM 0 H TRP A 39 -0.858 5.036 -3.783 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.243 2.530 -5.121 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.725 5.351 -6.145 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.480 3.947 -7.165 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -3.128 5.712 -5.122 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.393 4.492 -5.311 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.510 1.468 -7.501 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -6.323 2.053 -6.338 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -3.168 -0.264 -8.055 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -5.539 0.026 -7.478 1.00 15.00 H new ATOM 468 N GLU A 40 2.007 4.649 -4.414 1.00 15.00 N ATOM 469 CA GLU A 40 3.418 4.973 -4.489 1.00 15.00 C ATOM 470 C GLU A 40 4.140 4.405 -3.276 1.00 15.00 C ATOM 471 O GLU A 40 3.663 4.549 -2.150 1.00 15.00 O ATOM 472 CB GLU A 40 3.603 6.488 -4.569 1.00 15.00 C ATOM 473 CG GLU A 40 2.861 7.124 -5.736 1.00 15.00 C ATOM 474 CD GLU A 40 3.199 8.587 -5.925 1.00 15.00 C ATOM 475 OE1 GLU A 40 4.168 8.884 -6.653 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 2.492 9.448 -5.368 1.00 15.00 O ATOM 0 H GLU A 40 1.515 5.088 -3.636 1.00 15.00 H new ATOM 0 HA GLU A 40 3.844 4.528 -5.388 1.00 15.00 H new ATOM 0 HB2 GLU A 40 3.258 6.939 -3.639 1.00 15.00 H new ATOM 0 HB3 GLU A 40 4.666 6.713 -4.657 1.00 15.00 H new ATOM 0 HG2 GLU A 40 3.099 6.581 -6.650 1.00 15.00 H new ATOM 0 HG3 GLU A 40 1.788 7.023 -5.576 1.00 15.00 H new ATOM 483 N ASP A 41 5.285 3.773 -3.522 1.00 15.00 N ATOM 484 CA ASP A 41 6.063 3.099 -2.479 1.00 15.00 C ATOM 485 C ASP A 41 6.251 4.001 -1.262 1.00 15.00 C ATOM 486 O ASP A 41 6.837 5.081 -1.369 1.00 15.00 O ATOM 487 CB ASP A 41 7.432 2.699 -3.040 1.00 15.00 C ATOM 488 CG ASP A 41 8.222 1.782 -2.119 1.00 15.00 C ATOM 489 OD1 ASP A 41 8.224 2.006 -0.894 1.00 15.00 O ATOM 490 OD2 ASP A 41 8.868 0.839 -2.633 1.00 15.00 O1- ATOM 0 H ASP A 41 5.702 3.712 -4.451 1.00 15.00 H new ATOM 0 HA ASP A 41 5.517 2.210 -2.163 1.00 15.00 H new ATOM 0 HB2 ASP A 41 7.291 2.202 -4.000 1.00 15.00 H new ATOM 0 HB3 ASP A 41 8.015 3.600 -3.230 1.00 15.00 H new ATOM 495 N PRO A 42 5.737 3.575 -0.090 1.00 15.00 N ATOM 496 CA PRO A 42 5.866 4.317 1.171 1.00 15.00 C ATOM 497 C PRO A 42 7.300 4.718 1.534 1.00 15.00 C ATOM 498 O PRO A 42 7.504 5.471 2.485 1.00 15.00 O ATOM 499 CB PRO A 42 5.302 3.366 2.229 1.00 15.00 C ATOM 500 CG PRO A 42 5.151 2.051 1.547 1.00 15.00 C ATOM 501 CD PRO A 42 4.930 2.357 0.101 1.00 15.00 C ATOM 0 HA PRO A 42 5.339 5.268 1.094 1.00 15.00 H new ATOM 0 HB2 PRO A 42 5.973 3.289 3.084 1.00 15.00 H new ATOM 0 HB3 PRO A 42 4.344 3.724 2.607 1.00 15.00 H new ATOM 0 HG2 PRO A 42 6.041 1.437 1.684 1.00 15.00 H new ATOM 0 HG3 PRO A 42 4.311 1.492 1.960 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.264 1.543 -0.542 1.00 15.00 H new ATOM 0 HD3 PRO A 42 3.877 2.528 -0.122 1.00 15.00 H new ATOM 509 N ARG A 43 8.294 4.200 0.819 1.00 15.00 N ATOM 510 CA ARG A 43 9.669 4.639 1.027 1.00 15.00 C ATOM 511 C ARG A 43 9.818 6.132 0.745 1.00 15.00 C ATOM 512 O ARG A 43 10.691 6.788 1.307 1.00 15.00 O ATOM 513 CB ARG A 43 10.652 3.849 0.159 1.00 15.00 C ATOM 514 CG ARG A 43 10.909 2.441 0.657 1.00 15.00 C ATOM 515 CD ARG A 43 11.997 1.759 -0.153 1.00 15.00 C ATOM 516 NE ARG A 43 12.341 0.447 0.395 1.00 15.00 N ATOM 517 CZ ARG A 43 13.269 0.261 1.337 1.00 15.00 C ATOM 518 NH1 ARG A 43 13.942 1.294 1.820 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 13.526 -0.956 1.793 1.00 15.00 N ATOM 0 H ARG A 43 8.176 3.486 0.100 1.00 15.00 H new ATOM 0 HA ARG A 43 9.907 4.451 2.074 1.00 15.00 H new ATOM 0 HB2 ARG A 43 10.266 3.800 -0.859 1.00 15.00 H new ATOM 0 HB3 ARG A 43 11.598 4.388 0.115 1.00 15.00 H new ATOM 0 HG2 ARG A 43 11.200 2.472 1.707 1.00 15.00 H new ATOM 0 HG3 ARG A 43 9.990 1.859 0.598 1.00 15.00 H new ATOM 0 HD2 ARG A 43 11.665 1.646 -1.185 1.00 15.00 H new ATOM 0 HD3 ARG A 43 12.886 2.390 -0.171 1.00 15.00 H new ATOM 0 HE ARG A 43 11.845 -0.370 0.038 1.00 15.00 H new ATOM 0 HH11 ARG A 43 13.752 2.234 1.473 1.00 15.00 H new ATOM 0 HH12 ARG A 43 14.650 1.150 2.540 1.00 15.00 H new ATOM 0 HH21 ARG A 43 13.014 -1.757 1.424 1.00 15.00 H new ATOM 0 HH22 ARG A 43 14.236 -1.092 2.513 1.00 15.00 H new ATOM 533 N LEU A 44 8.983 6.668 -0.145 1.00 15.00 N ATOM 534 CA LEU A 44 9.002 8.100 -0.421 1.00 15.00 C ATOM 535 C LEU A 44 8.233 8.876 0.654 1.00 15.00 C ATOM 536 O LEU A 44 8.293 10.107 0.706 1.00 15.00 O ATOM 537 CB LEU A 44 8.467 8.408 -1.833 1.00 15.00 C ATOM 538 CG LEU A 44 7.037 7.949 -2.148 1.00 15.00 C ATOM 539 CD1 LEU A 44 6.006 8.937 -1.621 1.00 15.00 C ATOM 540 CD2 LEU A 44 6.868 7.756 -3.646 1.00 15.00 C ATOM 0 H LEU A 44 8.294 6.139 -0.680 1.00 15.00 H new ATOM 0 HA LEU A 44 10.040 8.432 -0.390 1.00 15.00 H new ATOM 0 HB2 LEU A 44 8.520 9.486 -1.988 1.00 15.00 H new ATOM 0 HB3 LEU A 44 9.139 7.948 -2.558 1.00 15.00 H new ATOM 0 HG LEU A 44 6.871 6.997 -1.645 1.00 15.00 H new ATOM 0 HD11 LEU A 44 5.004 8.581 -1.862 1.00 15.00 H new ATOM 0 HD12 LEU A 44 6.109 9.028 -0.540 1.00 15.00 H new ATOM 0 HD13 LEU A 44 6.166 9.911 -2.084 1.00 15.00 H new ATOM 0 HD21 LEU A 44 5.850 7.430 -3.858 1.00 15.00 H new ATOM 0 HD22 LEU A 44 7.062 8.698 -4.158 1.00 15.00 H new ATOM 0 HD23 LEU A 44 7.571 7.001 -3.997 1.00 15.00 H new ATOM 552 N LYS A 45 7.513 8.152 1.508 1.00 15.00 N ATOM 553 CA LYS A 45 6.742 8.778 2.579 1.00 15.00 C ATOM 554 C LYS A 45 7.656 9.142 3.734 1.00 15.00 C ATOM 555 O LYS A 45 7.416 10.110 4.455 1.00 15.00 O ATOM 556 CB LYS A 45 5.634 7.845 3.075 1.00 15.00 C ATOM 557 CG LYS A 45 4.674 7.404 1.984 1.00 15.00 C ATOM 558 CD LYS A 45 3.861 8.568 1.450 1.00 15.00 C ATOM 559 CE LYS A 45 2.870 9.080 2.483 1.00 15.00 C ATOM 560 NZ LYS A 45 2.117 10.254 1.980 1.00 15.00 N1+ ATOM 0 H LYS A 45 7.447 7.135 1.479 1.00 15.00 H new ATOM 0 HA LYS A 45 6.281 9.682 2.180 1.00 15.00 H new ATOM 0 HB2 LYS A 45 6.089 6.963 3.525 1.00 15.00 H new ATOM 0 HB3 LYS A 45 5.071 8.349 3.860 1.00 15.00 H new ATOM 0 HG2 LYS A 45 5.235 6.947 1.169 1.00 15.00 H new ATOM 0 HG3 LYS A 45 4.002 6.640 2.377 1.00 15.00 H new ATOM 0 HD2 LYS A 45 4.531 9.376 1.156 1.00 15.00 H new ATOM 0 HD3 LYS A 45 3.325 8.257 0.554 1.00 15.00 H new ATOM 0 HE2 LYS A 45 2.173 8.284 2.745 1.00 15.00 H new ATOM 0 HE3 LYS A 45 3.401 9.351 3.395 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 1.450 10.577 2.710 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 2.781 11.021 1.753 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 1.591 9.988 1.124 1.00 15.00 H new ATOM 574 N ILE A 46 8.691 8.338 3.914 1.00 15.00 N ATOM 575 CA ILE A 46 9.668 8.570 4.962 1.00 15.00 C ATOM 576 C ILE A 46 11.047 8.753 4.342 1.00 15.00 C ATOM 577 O ILE A 46 11.746 7.739 4.132 1.00 15.00 O ATOM 578 CB ILE A 46 9.710 7.406 5.982 1.00 15.00 C ATOM 579 CG1 ILE A 46 8.321 7.155 6.579 1.00 15.00 C ATOM 580 CG2 ILE A 46 10.718 7.696 7.090 1.00 15.00 C ATOM 581 CD1 ILE A 46 7.760 8.329 7.356 1.00 15.00 C ATOM 0 H ILE A 46 8.876 7.513 3.343 1.00 15.00 H new ATOM 0 HA ILE A 46 9.372 9.472 5.498 1.00 15.00 H new ATOM 0 HB ILE A 46 10.025 6.506 5.454 1.00 15.00 H new ATOM 0 HG12 ILE A 46 7.631 6.903 5.773 1.00 15.00 H new ATOM 0 HG13 ILE A 46 8.372 6.288 7.238 1.00 15.00 H new ATOM 0 HG21 ILE A 46 10.732 6.866 7.796 1.00 15.00 H new ATOM 0 HG22 ILE A 46 11.710 7.820 6.656 1.00 15.00 H new ATOM 0 HG23 ILE A 46 10.433 8.610 7.611 1.00 15.00 H new ATOM 0 HD11 ILE A 46 6.775 8.070 7.745 1.00 15.00 H new ATOM 0 HD12 ILE A 46 8.426 8.569 8.185 1.00 15.00 H new ATOM 0 HD13 ILE A 46 7.674 9.193 6.698 1.00 15.00 H new TER 593 ILE A 46 ATOM 594 N THR B 112 -7.119 4.012 -12.888 1.00 15.00 N ATOM 595 CA THR B 112 -6.885 3.490 -11.527 1.00 15.00 C ATOM 596 C THR B 112 -7.892 4.090 -10.548 1.00 15.00 C ATOM 597 O THR B 112 -8.428 5.174 -10.786 1.00 15.00 O ATOM 598 CB THR B 112 -5.442 3.799 -11.060 1.00 15.00 C ATOM 599 OG1 THR B 112 -5.174 3.152 -9.812 1.00 15.00 O ATOM 600 CG2 THR B 112 -5.210 5.299 -10.915 1.00 15.00 C ATOM 0 HA THR B 112 -7.016 2.408 -11.551 1.00 15.00 H new ATOM 0 HB THR B 112 -4.763 3.418 -11.823 1.00 15.00 H new ATOM 0 HG1 THR B 112 -5.681 2.315 -9.762 1.00 15.00 H new ATOM 0 HG21 THR B 112 -4.187 5.479 -10.586 1.00 15.00 H new ATOM 0 HG22 THR B 112 -5.373 5.787 -11.876 1.00 15.00 H new ATOM 0 HG23 THR B 112 -5.904 5.705 -10.180 1.00 15.00 H new ATOM 608 N ALA B 113 -8.157 3.380 -9.459 1.00 15.00 N ATOM 609 CA ALA B 113 -9.092 3.850 -8.449 1.00 15.00 C ATOM 610 C ALA B 113 -8.638 3.430 -7.057 1.00 15.00 C ATOM 611 O ALA B 113 -8.435 2.245 -6.798 1.00 15.00 O ATOM 612 CB ALA B 113 -10.489 3.323 -8.734 1.00 15.00 C ATOM 0 H ALA B 113 -7.736 2.474 -9.254 1.00 15.00 H new ATOM 0 HA ALA B 113 -9.117 4.939 -8.486 1.00 15.00 H new ATOM 0 HB1 ALA B 113 -11.177 3.684 -7.969 1.00 15.00 H new ATOM 0 HB2 ALA B 113 -10.818 3.674 -9.712 1.00 15.00 H new ATOM 0 HB3 ALA B 113 -10.476 2.233 -8.725 1.00 15.00 H new ATOM 618 N PRO B 114 -8.452 4.399 -6.149 1.00 15.00 N ATOM 619 CA PRO B 114 -8.017 4.124 -4.777 1.00 15.00 C ATOM 620 C PRO B 114 -9.024 3.294 -3.987 1.00 15.00 C ATOM 621 O PRO B 114 -10.200 3.653 -3.872 1.00 15.00 O ATOM 622 CB PRO B 114 -7.858 5.517 -4.159 1.00 15.00 C ATOM 623 CG PRO B 114 -8.697 6.412 -5.003 1.00 15.00 C ATOM 624 CD PRO B 114 -8.637 5.841 -6.389 1.00 15.00 C ATOM 0 HA PRO B 114 -7.102 3.531 -4.761 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -8.190 5.528 -3.121 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -6.815 5.834 -4.164 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -9.723 6.445 -4.638 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -8.319 7.434 -4.984 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -9.551 6.043 -6.948 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -7.812 6.263 -6.963 1.00 15.00 H new ATOM 632 N PRO B 115 -8.569 2.157 -3.453 1.00 15.00 N ATOM 633 CA PRO B 115 -9.380 1.280 -2.628 1.00 15.00 C ATOM 634 C PRO B 115 -9.309 1.669 -1.155 1.00 15.00 C ATOM 635 O PRO B 115 -8.227 1.927 -0.625 1.00 15.00 O ATOM 636 CB PRO B 115 -8.744 -0.103 -2.845 1.00 15.00 C ATOM 637 CG PRO B 115 -7.472 0.129 -3.610 1.00 15.00 C ATOM 638 CD PRO B 115 -7.225 1.611 -3.621 1.00 15.00 C ATOM 0 HA PRO B 115 -10.436 1.322 -2.894 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -8.540 -0.590 -1.892 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -9.417 -0.757 -3.400 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.640 -0.396 -3.141 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -7.559 -0.254 -4.627 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.559 1.917 -2.814 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -6.767 1.939 -4.554 1.00 15.00 H new ATOM 646 N GLU B 116 -10.460 1.708 -0.504 1.00 15.00 N ATOM 647 CA GLU B 116 -10.521 1.988 0.918 1.00 15.00 C ATOM 648 C GLU B 116 -9.960 0.802 1.695 1.00 15.00 C ATOM 649 O GLU B 116 -10.442 -0.327 1.564 1.00 15.00 O ATOM 650 CB GLU B 116 -11.966 2.292 1.357 1.00 15.00 C ATOM 651 CG GLU B 116 -12.989 1.229 0.967 1.00 15.00 C ATOM 652 CD GLU B 116 -13.510 1.388 -0.450 1.00 15.00 C ATOM 653 OE1 GLU B 116 -12.811 0.982 -1.405 1.00 15.00 O ATOM 654 OE2 GLU B 116 -14.631 1.910 -0.616 1.00 15.00 O1- ATOM 0 H GLU B 116 -11.367 1.548 -0.941 1.00 15.00 H new ATOM 0 HA GLU B 116 -9.918 2.871 1.130 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -11.984 2.414 2.440 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -12.270 3.245 0.924 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -12.536 0.243 1.072 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -13.828 1.270 1.662 1.00 15.00 H new ATOM 661 N TYR B 117 -8.932 1.048 2.490 1.00 15.00 N ATOM 662 CA TYR B 117 -8.270 -0.030 3.196 1.00 15.00 C ATOM 663 C TYR B 117 -8.946 -0.323 4.519 1.00 15.00 C ATOM 664 O TYR B 117 -8.990 0.530 5.403 1.00 15.00 O ATOM 665 CB TYR B 117 -6.806 0.306 3.463 1.00 15.00 C ATOM 666 CG TYR B 117 -6.060 -0.829 4.129 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.142 -1.033 5.499 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.289 -1.701 3.385 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.472 -2.075 6.107 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.617 -2.745 3.986 1.00 15.00 C ATOM 671 CZ TYR B 117 -4.710 -2.925 5.344 1.00 15.00 C ATOM 672 OH TYR B 117 -4.039 -3.961 5.942 1.00 15.00 O ATOM 0 H TYR B 117 -8.543 1.975 2.660 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.334 -0.910 2.555 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -6.317 0.554 2.521 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -6.750 1.193 4.095 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -6.741 -0.365 6.100 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -5.211 -1.563 2.317 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -5.546 -2.221 7.175 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -4.019 -3.419 3.390 1.00 15.00 H new ATOM 0 HH TYR B 117 -3.548 -4.468 5.262 1.00 15.00 H new ATOM 682 N MET B 118 -9.427 -1.548 4.664 1.00 15.00 N ATOM 683 CA MET B 118 -9.941 -2.031 5.937 1.00 15.00 C ATOM 684 C MET B 118 -9.764 -3.542 6.023 1.00 15.00 C ATOM 685 O MET B 118 -10.738 -4.290 6.037 1.00 15.00 O ATOM 686 CB MET B 118 -11.425 -1.678 6.124 1.00 15.00 C ATOM 687 CG MET B 118 -11.708 -0.194 6.282 1.00 15.00 C ATOM 688 SD MET B 118 -10.975 0.495 7.780 1.00 15.00 S ATOM 689 CE MET B 118 -11.246 2.242 7.507 1.00 15.00 C ATOM 0 H MET B 118 -9.472 -2.232 3.908 1.00 15.00 H new ATOM 0 HA MET B 118 -9.376 -1.541 6.730 1.00 15.00 H new ATOM 0 HB2 MET B 118 -11.984 -2.052 5.266 1.00 15.00 H new ATOM 0 HB3 MET B 118 -11.801 -2.202 7.003 1.00 15.00 H new ATOM 0 HG2 MET B 118 -11.322 0.340 5.414 1.00 15.00 H new ATOM 0 HG3 MET B 118 -12.786 -0.033 6.302 1.00 15.00 H new ATOM 0 HE1 MET B 118 -10.847 2.808 8.349 1.00 15.00 H new ATOM 0 HE2 MET B 118 -10.741 2.550 6.591 1.00 15.00 H new ATOM 0 HE3 MET B 118 -12.315 2.434 7.414 1.00 15.00 H new ATOM 699 N GLU B 119 -8.516 -3.985 6.041 1.00 15.00 N ATOM 700 CA GLU B 119 -8.210 -5.412 6.111 1.00 15.00 C ATOM 701 C GLU B 119 -7.915 -5.836 7.550 1.00 15.00 C ATOM 702 O GLU B 119 -7.568 -6.989 7.814 1.00 15.00 O ATOM 703 CB GLU B 119 -7.024 -5.756 5.199 1.00 15.00 C ATOM 704 CG GLU B 119 -7.333 -5.617 3.714 1.00 15.00 C ATOM 705 CD GLU B 119 -6.223 -6.156 2.823 1.00 15.00 C ATOM 706 OE1 GLU B 119 -5.743 -7.280 3.079 1.00 15.00 O ATOM 707 OE2 GLU B 119 -5.847 -5.471 1.848 1.00 15.00 O1- ATOM 0 H GLU B 119 -7.696 -3.379 6.008 1.00 15.00 H new ATOM 0 HA GLU B 119 -9.085 -5.962 5.765 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -6.185 -5.107 5.449 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -6.707 -6.779 5.401 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -8.260 -6.145 3.490 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -7.501 -4.566 3.480 1.00 15.00 H new ATOM 714 N ALA B 120 -8.075 -4.901 8.476 1.00 15.00 N ATOM 715 CA ALA B 120 -7.843 -5.168 9.890 1.00 15.00 C ATOM 716 C ALA B 120 -8.826 -4.377 10.744 1.00 15.00 C ATOM 717 O ALA B 120 -8.440 -3.316 11.275 1.00 15.00 O ATOM 718 CB ALA B 120 -6.407 -4.827 10.267 1.00 15.00 C ATOM 719 OXT ALA B 120 -10.000 -4.788 10.827 1.00 15.00 O ATOM 0 H ALA B 120 -8.366 -3.945 8.272 1.00 15.00 H new ATOM 0 HA ALA B 120 -8.002 -6.230 10.076 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -6.250 -5.032 11.326 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -5.722 -5.433 9.675 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -6.220 -3.771 10.070 1.00 15.00 H new TER 725 ALA B 120