USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 353 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= -9.59! C(o=-9.6!,f=-4.3!) USER MOD Single : A 24 ASN : amide:sc= -0.0421 X(o=-0.042,f=-0.42) USER MOD Single : A 32 HIS : no HE2:sc= -11.6! C(o=-11!,f=-16!) USER MOD Single : A 33 ASN : amide:sc= 1.07 K(o=1.1,f=-0.17) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 167:sc= -0.0318 (180deg=-0.196) USER MOD Single : A 36 THR OG1 : rot 74:sc= 1.13 USER MOD Single : A 37 THR OG1 : rot 172:sc= 0.984 USER MOD Single : A 38 THR OG1 : rot -170:sc= -0.614! USER MOD Single : A 45 LYS NZ :NH3+ -164:sc= -2.5! (180deg=-3.2!) USER MOD Single : B 112 GLN : amide:sc= -0.753 K(o=-0.75,f=-2.1) USER MOD Single : B 117 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 -12.959 -6.069 -0.677 1.00 15.00 N ATOM 2 CA PHE A 12 -13.559 -4.767 -1.050 1.00 15.00 C ATOM 3 C PHE A 12 -12.484 -3.734 -1.398 1.00 15.00 C ATOM 4 O PHE A 12 -12.786 -2.551 -1.571 1.00 15.00 O ATOM 5 CB PHE A 12 -14.462 -4.243 0.080 1.00 15.00 C ATOM 6 CG PHE A 12 -13.781 -4.076 1.416 1.00 15.00 C ATOM 7 CD1 PHE A 12 -13.743 -5.122 2.324 1.00 15.00 C ATOM 8 CD2 PHE A 12 -13.193 -2.870 1.771 1.00 15.00 C ATOM 9 CE1 PHE A 12 -13.130 -4.972 3.553 1.00 15.00 C ATOM 10 CE2 PHE A 12 -12.580 -2.715 2.999 1.00 15.00 C ATOM 11 CZ PHE A 12 -12.547 -3.767 3.892 1.00 15.00 C ATOM 0 HA PHE A 12 -14.169 -4.927 -1.939 1.00 15.00 H new ATOM 0 HB2 PHE A 12 -14.876 -3.281 -0.223 1.00 15.00 H new ATOM 0 HB3 PHE A 12 -15.302 -4.927 0.200 1.00 15.00 H new ATOM 0 HD1 PHE A 12 -14.199 -6.067 2.068 1.00 15.00 H new ATOM 0 HD2 PHE A 12 -13.215 -2.042 1.078 1.00 15.00 H new ATOM 0 HE1 PHE A 12 -13.107 -5.798 4.249 1.00 15.00 H new ATOM 0 HE2 PHE A 12 -12.126 -1.770 3.261 1.00 15.00 H new ATOM 0 HZ PHE A 12 -12.067 -3.648 4.852 1.00 15.00 H new ATOM 21 N LEU A 13 -11.236 -4.176 -1.528 1.00 15.00 N ATOM 22 CA LEU A 13 -10.153 -3.268 -1.890 1.00 15.00 C ATOM 23 C LEU A 13 -9.906 -3.283 -3.391 1.00 15.00 C ATOM 24 O LEU A 13 -9.972 -4.335 -4.033 1.00 15.00 O ATOM 25 CB LEU A 13 -8.851 -3.618 -1.163 1.00 15.00 C ATOM 26 CG LEU A 13 -8.714 -3.054 0.255 1.00 15.00 C ATOM 27 CD1 LEU A 13 -9.641 -3.767 1.225 1.00 15.00 C ATOM 28 CD2 LEU A 13 -7.270 -3.148 0.720 1.00 15.00 C ATOM 0 H LEU A 13 -10.952 -5.146 -1.390 1.00 15.00 H new ATOM 0 HA LEU A 13 -10.466 -2.270 -1.584 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -8.764 -4.703 -1.113 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -8.014 -3.258 -1.761 1.00 15.00 H new ATOM 0 HG LEU A 13 -9.006 -2.004 0.233 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -9.520 -3.344 2.222 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -10.674 -3.641 0.900 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -9.395 -4.829 1.249 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -7.186 -2.744 1.729 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -6.955 -4.191 0.719 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -6.633 -2.576 0.046 1.00 15.00 H new ATOM 40 N PRO A 14 -9.625 -2.104 -3.957 1.00 15.00 N ATOM 41 CA PRO A 14 -9.244 -1.918 -5.358 1.00 15.00 C ATOM 42 C PRO A 14 -8.162 -2.812 -5.871 1.00 15.00 C ATOM 43 O PRO A 14 -7.259 -3.255 -5.161 1.00 15.00 O ATOM 44 CB PRO A 14 -8.767 -0.506 -5.401 1.00 15.00 C ATOM 45 CG PRO A 14 -9.688 0.139 -4.493 1.00 15.00 C ATOM 46 CD PRO A 14 -9.708 -0.782 -3.298 1.00 15.00 C ATOM 0 HA PRO A 14 -10.096 -2.159 -5.994 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.733 -0.413 -5.070 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -8.820 -0.086 -6.405 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.351 1.140 -4.223 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.679 0.245 -4.935 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.869 -0.603 -2.626 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.618 -0.672 -2.708 1.00 15.00 H new ATOM 54 N LYS A 15 -8.293 -3.029 -7.137 1.00 15.00 N ATOM 55 CA LYS A 15 -7.437 -3.949 -7.878 1.00 15.00 C ATOM 56 C LYS A 15 -6.011 -3.407 -7.959 1.00 15.00 C ATOM 57 O LYS A 15 -5.790 -2.272 -8.386 1.00 15.00 O ATOM 58 CB LYS A 15 -7.991 -4.185 -9.285 1.00 15.00 C ATOM 59 CG LYS A 15 -7.125 -5.114 -10.122 1.00 15.00 C ATOM 60 CD LYS A 15 -7.720 -5.361 -11.496 1.00 15.00 C ATOM 61 CE LYS A 15 -6.813 -6.248 -12.333 1.00 15.00 C ATOM 62 NZ LYS A 15 -7.426 -6.610 -13.636 1.00 15.00 N1+ ATOM 0 H LYS A 15 -9.003 -2.575 -7.712 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.419 -4.900 -7.346 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -8.994 -4.605 -9.208 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -8.085 -3.227 -9.797 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -6.130 -4.683 -10.230 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -7.006 -6.065 -9.602 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -8.699 -5.830 -11.393 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -7.874 -4.410 -12.005 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -5.868 -5.734 -12.509 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -6.583 -7.157 -11.777 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -6.771 -7.215 -14.172 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -8.315 -7.124 -13.471 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -7.622 -5.745 -14.180 1.00 15.00 H new ATOM 76 N GLY A 16 -5.053 -4.230 -7.551 1.00 15.00 N ATOM 77 CA GLY A 16 -3.667 -3.816 -7.541 1.00 15.00 C ATOM 78 C GLY A 16 -3.312 -3.094 -6.263 1.00 15.00 C ATOM 79 O GLY A 16 -2.334 -2.355 -6.208 1.00 15.00 O ATOM 0 H GLY A 16 -5.215 -5.183 -7.225 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -3.025 -4.689 -7.657 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.475 -3.164 -8.393 1.00 15.00 H new ATOM 83 N TRP A 17 -4.119 -3.298 -5.236 1.00 15.00 N ATOM 84 CA TRP A 17 -3.839 -2.753 -3.919 1.00 15.00 C ATOM 85 C TRP A 17 -3.529 -3.884 -2.952 1.00 15.00 C ATOM 86 O TRP A 17 -4.371 -4.744 -2.692 1.00 15.00 O ATOM 87 CB TRP A 17 -5.016 -1.906 -3.424 1.00 15.00 C ATOM 88 CG TRP A 17 -5.109 -0.580 -4.116 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.583 -0.338 -5.374 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.705 0.688 -3.590 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.503 1.003 -5.658 1.00 15.00 N ATOM 92 CE2 TRP A 17 -4.965 1.654 -4.580 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.149 1.101 -2.376 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.687 3.006 -4.393 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -3.873 2.442 -2.193 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.143 3.381 -3.196 1.00 15.00 C ATOM 0 H TRP A 17 -4.980 -3.842 -5.290 1.00 15.00 H new ATOM 0 HA TRP A 17 -2.968 -2.101 -3.980 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -5.944 -2.457 -3.578 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -4.915 -1.744 -2.351 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -5.965 -1.091 -6.047 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -5.797 1.443 -6.530 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -3.939 0.385 -1.595 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -4.894 3.732 -5.166 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.441 2.772 -1.260 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -3.917 4.422 -3.021 1.00 15.00 H new ATOM 107 N GLU A 18 -2.309 -3.888 -2.439 1.00 15.00 N ATOM 108 CA GLU A 18 -1.837 -4.977 -1.596 1.00 15.00 C ATOM 109 C GLU A 18 -1.461 -4.441 -0.250 1.00 15.00 C ATOM 110 O GLU A 18 -0.733 -3.461 -0.118 1.00 15.00 O ATOM 111 CB GLU A 18 -0.665 -5.678 -2.272 1.00 15.00 C ATOM 112 CG GLU A 18 -0.458 -7.152 -1.979 1.00 15.00 C ATOM 113 CD GLU A 18 0.039 -7.452 -0.580 1.00 15.00 C ATOM 114 OE1 GLU A 18 1.232 -7.210 -0.307 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 -0.754 -7.962 0.240 1.00 15.00 O ATOM 0 H GLU A 18 -1.625 -3.147 -2.592 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.629 -5.712 -1.456 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.783 -5.564 -3.350 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.247 -5.150 -1.994 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.401 -7.676 -2.136 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.255 -7.556 -2.698 1.00 15.00 H new ATOM 122 N VAL A 19 -1.982 -5.112 0.723 1.00 15.00 N ATOM 123 CA VAL A 19 -1.835 -4.721 2.121 1.00 15.00 C ATOM 124 C VAL A 19 -0.861 -5.636 2.818 1.00 15.00 C ATOM 125 O VAL A 19 -1.158 -6.809 3.056 1.00 15.00 O ATOM 126 CB VAL A 19 -3.162 -4.774 2.904 1.00 15.00 C ATOM 127 CG1 VAL A 19 -3.001 -4.128 4.278 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.280 -4.119 2.117 1.00 15.00 C ATOM 0 H VAL A 19 -2.532 -5.960 0.588 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.478 -3.691 2.107 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.431 -5.820 3.053 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -3.948 -4.175 4.815 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.236 -4.661 4.843 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.704 -3.086 4.158 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.206 -4.169 2.690 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.028 -3.076 1.925 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.411 -4.640 1.169 1.00 15.00 H new ATOM 138 N ARG A 20 0.291 -5.107 3.160 1.00 15.00 N ATOM 139 CA ARG A 20 1.302 -5.906 3.802 1.00 15.00 C ATOM 140 C ARG A 20 1.856 -5.185 5.015 1.00 15.00 C ATOM 141 O ARG A 20 1.972 -3.970 5.018 1.00 15.00 O ATOM 142 CB ARG A 20 2.412 -6.199 2.814 1.00 15.00 C ATOM 143 CG ARG A 20 3.135 -7.497 3.119 1.00 15.00 C ATOM 144 CD ARG A 20 4.239 -7.733 2.124 1.00 15.00 C ATOM 145 NE ARG A 20 3.739 -7.582 0.760 1.00 15.00 N ATOM 146 CZ ARG A 20 4.488 -7.338 -0.302 1.00 15.00 C ATOM 147 NH1 ARG A 20 5.816 -7.357 -0.229 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 3.888 -7.099 -1.452 1.00 15.00 N ATOM 0 H ARG A 20 0.548 -4.132 3.004 1.00 15.00 H new ATOM 0 HA ARG A 20 0.858 -6.844 4.136 1.00 15.00 H new ATOM 0 HB2 ARG A 20 1.995 -6.247 1.808 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.128 -5.377 2.823 1.00 15.00 H new ATOM 0 HG2 ARG A 20 3.548 -7.462 4.127 1.00 15.00 H new ATOM 0 HG3 ARG A 20 2.430 -8.328 3.092 1.00 15.00 H new ATOM 0 HD2 ARG A 20 5.052 -7.028 2.300 1.00 15.00 H new ATOM 0 HD3 ARG A 20 4.650 -8.734 2.258 1.00 15.00 H new ATOM 0 HE ARG A 20 2.733 -7.672 0.615 1.00 15.00 H new ATOM 0 HH11 ARG A 20 6.275 -7.563 0.658 1.00 15.00 H new ATOM 0 HH12 ARG A 20 6.375 -7.166 -1.060 1.00 15.00 H new ATOM 0 HH21 ARG A 20 2.869 -7.105 -1.507 1.00 15.00 H new ATOM 0 HH22 ARG A 20 4.443 -6.908 -2.286 1.00 15.00 H new ATOM 162 N HIS A 21 2.219 -5.943 6.031 1.00 15.00 N ATOM 163 CA HIS A 21 2.794 -5.375 7.244 1.00 15.00 C ATOM 164 C HIS A 21 4.310 -5.421 7.128 1.00 15.00 C ATOM 165 O HIS A 21 4.900 -6.495 7.060 1.00 15.00 O ATOM 166 CB HIS A 21 2.364 -6.161 8.486 1.00 15.00 C ATOM 167 CG HIS A 21 1.372 -5.491 9.413 1.00 15.00 C ATOM 168 ND1 HIS A 21 0.842 -6.171 10.489 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.849 -4.224 9.494 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.060 -5.371 11.181 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.047 -4.194 10.605 1.00 15.00 N ATOM 0 H HIS A 21 2.127 -6.959 6.044 1.00 15.00 H new ATOM 0 HA HIS A 21 2.441 -4.349 7.351 1.00 15.00 H new ATOM 0 HB2 HIS A 21 1.934 -7.107 8.156 1.00 15.00 H new ATOM 0 HB3 HIS A 21 3.258 -6.400 9.062 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.028 -7.148 10.715 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.034 -3.407 8.812 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.482 -5.640 12.076 1.00 15.00 H new ATOM 180 N ALA A 22 4.924 -4.257 7.071 1.00 15.00 N ATOM 181 CA ALA A 22 6.370 -4.157 6.988 1.00 15.00 C ATOM 182 C ALA A 22 6.994 -4.475 8.344 1.00 15.00 C ATOM 183 O ALA A 22 6.284 -4.519 9.350 1.00 15.00 O ATOM 184 CB ALA A 22 6.755 -2.756 6.534 1.00 15.00 C ATOM 0 H ALA A 22 4.441 -3.359 7.081 1.00 15.00 H new ATOM 0 HA ALA A 22 6.745 -4.878 6.262 1.00 15.00 H new ATOM 0 HB1 ALA A 22 7.840 -2.679 6.471 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.320 -2.559 5.554 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.381 -2.025 7.251 1.00 15.00 H new ATOM 190 N PRO A 23 8.323 -4.696 8.397 1.00 15.00 N ATOM 191 CA PRO A 23 9.050 -4.930 9.659 1.00 15.00 C ATOM 192 C PRO A 23 8.888 -3.781 10.660 1.00 15.00 C ATOM 193 O PRO A 23 9.291 -3.887 11.817 1.00 15.00 O ATOM 194 CB PRO A 23 10.516 -5.061 9.228 1.00 15.00 C ATOM 195 CG PRO A 23 10.575 -4.517 7.842 1.00 15.00 C ATOM 196 CD PRO A 23 9.227 -4.774 7.237 1.00 15.00 C ATOM 0 HA PRO A 23 8.668 -5.810 10.176 1.00 15.00 H new ATOM 0 HB2 PRO A 23 11.173 -4.504 9.896 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.841 -6.101 9.255 1.00 15.00 H new ATOM 0 HG2 PRO A 23 10.801 -3.451 7.851 1.00 15.00 H new ATOM 0 HG3 PRO A 23 11.361 -5.005 7.265 1.00 15.00 H new ATOM 0 HD2 PRO A 23 8.976 -4.031 6.479 1.00 15.00 H new ATOM 0 HD3 PRO A 23 9.181 -5.750 6.754 1.00 15.00 H new ATOM 204 N ASN A 24 8.311 -2.677 10.196 1.00 15.00 N ATOM 205 CA ASN A 24 8.037 -1.525 11.039 1.00 15.00 C ATOM 206 C ASN A 24 6.768 -1.788 11.836 1.00 15.00 C ATOM 207 O ASN A 24 6.435 -1.067 12.774 1.00 15.00 O ATOM 208 CB ASN A 24 7.884 -0.266 10.167 1.00 15.00 C ATOM 209 CG ASN A 24 7.629 1.005 10.962 1.00 15.00 C ATOM 210 OD1 ASN A 24 8.127 1.177 12.075 1.00 15.00 O ATOM 211 ND2 ASN A 24 6.851 1.910 10.381 1.00 15.00 N ATOM 0 H ASN A 24 8.021 -2.559 9.225 1.00 15.00 H new ATOM 0 HA ASN A 24 8.864 -1.361 11.730 1.00 15.00 H new ATOM 0 HB2 ASN A 24 8.788 -0.136 9.572 1.00 15.00 H new ATOM 0 HB3 ASN A 24 7.061 -0.417 9.468 1.00 15.00 H new ATOM 0 HD21 ASN A 24 6.646 2.788 10.858 1.00 15.00 H new ATOM 0 HD22 ASN A 24 6.458 1.728 9.457 1.00 15.00 H new ATOM 218 N GLY A 25 6.054 -2.837 11.440 1.00 15.00 N ATOM 219 CA GLY A 25 4.827 -3.198 12.108 1.00 15.00 C ATOM 220 C GLY A 25 3.622 -2.512 11.499 1.00 15.00 C ATOM 221 O GLY A 25 2.510 -2.585 12.022 1.00 15.00 O ATOM 0 H GLY A 25 6.310 -3.445 10.662 1.00 15.00 H new ATOM 0 HA2 GLY A 25 4.692 -4.278 12.058 1.00 15.00 H new ATOM 0 HA3 GLY A 25 4.898 -2.934 13.163 1.00 15.00 H new ATOM 225 N ARG A 26 3.851 -1.853 10.378 1.00 15.00 N ATOM 226 CA ARG A 26 2.809 -1.107 9.695 1.00 15.00 C ATOM 227 C ARG A 26 2.429 -1.774 8.380 1.00 15.00 C ATOM 228 O ARG A 26 3.284 -2.285 7.668 1.00 15.00 O ATOM 229 CB ARG A 26 3.290 0.320 9.411 1.00 15.00 C ATOM 230 CG ARG A 26 3.167 1.271 10.592 1.00 15.00 C ATOM 231 CD ARG A 26 1.710 1.490 10.976 1.00 15.00 C ATOM 232 NE ARG A 26 0.884 1.857 9.817 1.00 15.00 N ATOM 233 CZ ARG A 26 -0.292 2.480 9.908 1.00 15.00 C ATOM 234 NH1 ARG A 26 -0.735 2.903 11.084 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -1.019 2.701 8.816 1.00 15.00 N ATOM 0 H ARG A 26 4.760 -1.819 9.917 1.00 15.00 H new ATOM 0 HA ARG A 26 1.933 -1.084 10.343 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.333 0.283 9.097 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.719 0.723 8.574 1.00 15.00 H new ATOM 0 HG2 ARG A 26 3.713 0.868 11.445 1.00 15.00 H new ATOM 0 HG3 ARG A 26 3.627 2.227 10.341 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.314 0.581 11.430 1.00 15.00 H new ATOM 0 HD3 ARG A 26 1.648 2.276 11.729 1.00 15.00 H new ATOM 0 HE ARG A 26 1.231 1.621 8.887 1.00 15.00 H new ATOM 0 HH11 ARG A 26 -0.176 2.752 11.924 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -1.635 3.379 11.149 1.00 15.00 H new ATOM 0 HH21 ARG A 26 -0.678 2.394 7.905 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -1.918 3.178 8.890 1.00 15.00 H new ATOM 249 N PRO A 27 1.141 -1.724 8.022 1.00 15.00 N ATOM 250 CA PRO A 27 0.676 -2.156 6.714 1.00 15.00 C ATOM 251 C PRO A 27 0.724 -1.021 5.710 1.00 15.00 C ATOM 252 O PRO A 27 0.093 0.025 5.874 1.00 15.00 O ATOM 253 CB PRO A 27 -0.789 -2.519 6.975 1.00 15.00 C ATOM 254 CG PRO A 27 -1.200 -1.571 8.049 1.00 15.00 C ATOM 255 CD PRO A 27 0.023 -1.408 8.913 1.00 15.00 C ATOM 0 HA PRO A 27 1.281 -2.965 6.306 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.398 -2.398 6.079 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -0.894 -3.556 7.294 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.519 -0.616 7.632 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -2.039 -1.964 8.623 1.00 15.00 H new ATOM 0 HD2 PRO A 27 0.101 -0.394 9.305 1.00 15.00 H new ATOM 0 HD3 PRO A 27 -0.004 -2.080 9.771 1.00 15.00 H new ATOM 263 N PHE A 28 1.551 -1.222 4.713 1.00 15.00 N ATOM 264 CA PHE A 28 1.683 -0.293 3.624 1.00 15.00 C ATOM 265 C PHE A 28 0.885 -0.819 2.442 1.00 15.00 C ATOM 266 O PHE A 28 1.093 -1.943 1.980 1.00 15.00 O ATOM 267 CB PHE A 28 3.172 -0.052 3.276 1.00 15.00 C ATOM 268 CG PHE A 28 4.001 -1.289 2.980 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.074 -2.334 3.888 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.727 -1.396 1.800 1.00 15.00 C ATOM 271 CE1 PHE A 28 4.838 -3.456 3.627 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.493 -2.519 1.538 1.00 15.00 C ATOM 273 CZ PHE A 28 5.546 -3.548 2.450 1.00 15.00 C ATOM 0 H PHE A 28 2.154 -2.041 4.637 1.00 15.00 H new ATOM 0 HA PHE A 28 1.282 0.680 3.909 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.219 0.607 2.409 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.636 0.480 4.106 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.524 -2.270 4.815 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.693 -0.593 1.078 1.00 15.00 H new ATOM 0 HE1 PHE A 28 4.879 -4.260 4.346 1.00 15.00 H new ATOM 0 HE2 PHE A 28 6.050 -2.588 0.615 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.141 -4.425 2.243 1.00 15.00 H new ATOM 283 N PHE A 29 -0.055 -0.011 1.991 1.00 15.00 N ATOM 284 CA PHE A 29 -0.949 -0.394 0.920 1.00 15.00 C ATOM 285 C PHE A 29 -0.326 0.010 -0.396 1.00 15.00 C ATOM 286 O PHE A 29 -0.140 1.194 -0.683 1.00 15.00 O ATOM 287 CB PHE A 29 -2.320 0.277 1.071 1.00 15.00 C ATOM 288 CG PHE A 29 -3.033 -0.036 2.360 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.534 0.405 3.577 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.209 -0.764 2.350 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.192 0.119 4.755 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.872 -1.053 3.526 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.361 -0.613 4.728 1.00 15.00 C ATOM 0 H PHE A 29 -0.219 0.927 2.357 1.00 15.00 H new ATOM 0 HA PHE A 29 -1.101 -1.473 0.956 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.192 1.357 0.995 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.953 -0.028 0.238 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.620 0.979 3.602 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.614 -1.111 1.411 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.793 0.467 5.696 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.789 -1.623 3.504 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.876 -0.841 5.649 1.00 15.00 H new ATOM 303 N ILE A 30 0.027 -0.984 -1.173 1.00 15.00 N ATOM 304 CA ILE A 30 0.776 -0.755 -2.383 1.00 15.00 C ATOM 305 C ILE A 30 -0.138 -0.650 -3.591 1.00 15.00 C ATOM 306 O ILE A 30 -1.084 -1.420 -3.743 1.00 15.00 O ATOM 307 CB ILE A 30 1.802 -1.879 -2.619 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.483 -2.244 -1.310 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.835 -1.439 -3.651 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.510 -3.348 -1.436 1.00 15.00 C ATOM 0 H ILE A 30 -0.193 -1.963 -0.988 1.00 15.00 H new ATOM 0 HA ILE A 30 1.302 0.191 -2.257 1.00 15.00 H new ATOM 0 HB ILE A 30 1.283 -2.758 -3.001 1.00 15.00 H new ATOM 0 HG12 ILE A 30 2.968 -1.356 -0.905 1.00 15.00 H new ATOM 0 HG13 ILE A 30 1.723 -2.549 -0.590 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.555 -2.242 -3.810 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.335 -1.209 -4.592 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.355 -0.551 -3.290 1.00 15.00 H new ATOM 0 HD11 ILE A 30 3.950 -3.549 -0.459 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.029 -4.252 -1.810 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.292 -3.040 -2.130 1.00 15.00 H new ATOM 322 N ASP A 31 0.161 0.316 -4.427 1.00 15.00 N ATOM 323 CA ASP A 31 -0.464 0.460 -5.731 1.00 15.00 C ATOM 324 C ASP A 31 0.395 -0.225 -6.774 1.00 15.00 C ATOM 325 O ASP A 31 1.520 0.207 -7.054 1.00 15.00 O ATOM 326 CB ASP A 31 -0.649 1.930 -6.109 1.00 15.00 C ATOM 327 CG ASP A 31 -0.724 2.121 -7.612 1.00 15.00 C ATOM 328 OD1 ASP A 31 -1.708 1.661 -8.224 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 0.228 2.696 -8.190 1.00 15.00 O ATOM 0 H ASP A 31 0.854 1.036 -4.223 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.450 -0.002 -5.688 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -1.560 2.312 -5.648 1.00 15.00 H new ATOM 0 HB3 ASP A 31 0.179 2.515 -5.709 1.00 15.00 H new ATOM 334 N HIS A 32 -0.150 -1.290 -7.334 1.00 15.00 N ATOM 335 CA HIS A 32 0.582 -2.169 -8.230 1.00 15.00 C ATOM 336 C HIS A 32 0.247 -1.839 -9.676 1.00 15.00 C ATOM 337 O HIS A 32 0.756 -2.470 -10.603 1.00 15.00 O ATOM 338 CB HIS A 32 0.241 -3.636 -7.912 1.00 15.00 C ATOM 339 CG HIS A 32 0.566 -4.029 -6.497 1.00 15.00 C ATOM 340 ND1 HIS A 32 0.012 -3.402 -5.412 1.00 15.00 N ATOM 341 CD2 HIS A 32 1.413 -4.954 -5.977 1.00 15.00 C ATOM 342 CE1 HIS A 32 0.510 -3.914 -4.315 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.355 -4.856 -4.628 1.00 15.00 N ATOM 0 H HIS A 32 -1.118 -1.571 -7.180 1.00 15.00 H new ATOM 0 HA HIS A 32 1.652 -2.021 -8.085 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.821 -3.802 -8.093 1.00 15.00 H new ATOM 0 HB3 HIS A 32 0.787 -4.285 -8.597 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -0.680 -2.654 -5.453 1.00 15.00 H new ATOM 0 HD2 HIS A 32 2.024 -5.645 -6.539 1.00 15.00 H new ATOM 0 HE1 HIS A 32 0.261 -3.605 -3.311 1.00 15.00 H new ATOM 352 N ASN A 33 -0.610 -0.841 -9.865 1.00 15.00 N ATOM 353 CA ASN A 33 -0.974 -0.400 -11.205 1.00 15.00 C ATOM 354 C ASN A 33 0.143 0.458 -11.765 1.00 15.00 C ATOM 355 O ASN A 33 0.423 0.446 -12.966 1.00 15.00 O ATOM 356 CB ASN A 33 -2.277 0.408 -11.205 1.00 15.00 C ATOM 357 CG ASN A 33 -3.410 -0.289 -10.482 1.00 15.00 C ATOM 358 OD1 ASN A 33 -4.147 -1.081 -11.071 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.568 0.022 -9.207 1.00 15.00 N ATOM 0 H ASN A 33 -1.063 -0.325 -9.111 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.127 -1.286 -11.822 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.097 1.376 -10.737 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.577 0.602 -12.235 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.325 -0.400 -8.669 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -2.933 0.684 -8.761 1.00 15.00 H new ATOM 366 N THR A 34 0.762 1.220 -10.878 1.00 15.00 N ATOM 367 CA THR A 34 1.877 2.061 -11.244 1.00 15.00 C ATOM 368 C THR A 34 3.092 1.753 -10.361 1.00 15.00 C ATOM 369 O THR A 34 4.001 1.040 -10.791 1.00 15.00 O ATOM 370 CB THR A 34 1.490 3.554 -11.142 1.00 15.00 C ATOM 371 OG1 THR A 34 0.329 3.814 -11.945 1.00 15.00 O ATOM 372 CG2 THR A 34 2.629 4.446 -11.603 1.00 15.00 C ATOM 0 H THR A 34 0.504 1.269 -9.892 1.00 15.00 H new ATOM 0 HA THR A 34 2.143 1.850 -12.280 1.00 15.00 H new ATOM 0 HB THR A 34 1.274 3.776 -10.097 1.00 15.00 H new ATOM 0 HG1 THR A 34 0.088 4.761 -11.875 1.00 15.00 H new ATOM 0 HG21 THR A 34 2.329 5.491 -11.521 1.00 15.00 H new ATOM 0 HG22 THR A 34 3.505 4.270 -10.979 1.00 15.00 H new ATOM 0 HG23 THR A 34 2.872 4.219 -12.641 1.00 15.00 H new ATOM 380 N LYS A 35 3.080 2.269 -9.125 1.00 15.00 N ATOM 381 CA LYS A 35 4.172 2.081 -8.157 1.00 15.00 C ATOM 382 C LYS A 35 3.956 2.963 -6.932 1.00 15.00 C ATOM 383 O LYS A 35 4.906 3.331 -6.242 1.00 15.00 O ATOM 384 CB LYS A 35 5.551 2.379 -8.786 1.00 15.00 C ATOM 385 CG LYS A 35 5.637 3.658 -9.626 1.00 15.00 C ATOM 386 CD LYS A 35 5.688 4.926 -8.784 1.00 15.00 C ATOM 387 CE LYS A 35 6.943 4.986 -7.924 1.00 15.00 C ATOM 388 NZ LYS A 35 8.189 4.965 -8.737 1.00 15.00 N1+ ATOM 0 H LYS A 35 2.309 2.832 -8.765 1.00 15.00 H new ATOM 0 HA LYS A 35 4.162 1.034 -7.852 1.00 15.00 H new ATOM 0 HB2 LYS A 35 6.289 2.442 -7.986 1.00 15.00 H new ATOM 0 HB3 LYS A 35 5.833 1.534 -9.414 1.00 15.00 H new ATOM 0 HG2 LYS A 35 6.525 3.612 -10.256 1.00 15.00 H new ATOM 0 HG3 LYS A 35 4.776 3.706 -10.292 1.00 15.00 H new ATOM 0 HD2 LYS A 35 5.654 5.798 -9.438 1.00 15.00 H new ATOM 0 HD3 LYS A 35 4.807 4.973 -8.144 1.00 15.00 H new ATOM 0 HE2 LYS A 35 6.922 5.892 -7.319 1.00 15.00 H new ATOM 0 HE3 LYS A 35 6.948 4.142 -7.234 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 8.998 5.227 -8.139 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 8.337 4.010 -9.121 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 8.104 5.644 -9.520 1.00 15.00 H new ATOM 402 N THR A 36 2.702 3.228 -6.619 1.00 15.00 N ATOM 403 CA THR A 36 2.371 4.222 -5.602 1.00 15.00 C ATOM 404 C THR A 36 2.269 3.556 -4.244 1.00 15.00 C ATOM 405 O THR A 36 1.979 2.378 -4.156 1.00 15.00 O ATOM 406 CB THR A 36 1.054 4.944 -5.913 1.00 15.00 C ATOM 407 OG1 THR A 36 0.883 5.052 -7.333 1.00 15.00 O ATOM 408 CG2 THR A 36 1.041 6.336 -5.296 1.00 15.00 C ATOM 0 H THR A 36 1.896 2.774 -7.049 1.00 15.00 H new ATOM 0 HA THR A 36 3.170 4.964 -5.598 1.00 15.00 H new ATOM 0 HB THR A 36 0.236 4.364 -5.486 1.00 15.00 H new ATOM 0 HG1 THR A 36 0.635 4.178 -7.700 1.00 15.00 H new ATOM 0 HG21 THR A 36 0.097 6.829 -5.530 1.00 15.00 H new ATOM 0 HG22 THR A 36 1.150 6.256 -4.214 1.00 15.00 H new ATOM 0 HG23 THR A 36 1.866 6.921 -5.701 1.00 15.00 H new ATOM 416 N THR A 37 2.564 4.279 -3.190 1.00 15.00 N ATOM 417 CA THR A 37 2.533 3.694 -1.863 1.00 15.00 C ATOM 418 C THR A 37 1.929 4.644 -0.834 1.00 15.00 C ATOM 419 O THR A 37 2.170 5.853 -0.861 1.00 15.00 O ATOM 420 CB THR A 37 3.937 3.251 -1.422 1.00 15.00 C ATOM 421 OG1 THR A 37 4.909 4.233 -1.805 1.00 15.00 O ATOM 422 CG2 THR A 37 4.295 1.901 -2.031 1.00 15.00 C ATOM 0 H THR A 37 2.826 5.264 -3.220 1.00 15.00 H new ATOM 0 HA THR A 37 1.891 2.815 -1.919 1.00 15.00 H new ATOM 0 HB THR A 37 3.938 3.152 -0.337 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.776 4.007 -1.408 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.293 1.608 -1.705 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.573 1.152 -1.706 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.276 1.976 -3.118 1.00 15.00 H new ATOM 430 N THR A 38 1.117 4.083 0.054 1.00 15.00 N ATOM 431 CA THR A 38 0.447 4.849 1.092 1.00 15.00 C ATOM 432 C THR A 38 0.221 3.973 2.325 1.00 15.00 C ATOM 433 O THR A 38 0.094 2.761 2.203 1.00 15.00 O ATOM 434 CB THR A 38 -0.901 5.403 0.585 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.539 6.164 1.615 1.00 15.00 O ATOM 436 CG2 THR A 38 -1.822 4.280 0.130 1.00 15.00 C ATOM 0 H THR A 38 0.906 3.085 0.073 1.00 15.00 H new ATOM 0 HA THR A 38 1.084 5.691 1.361 1.00 15.00 H new ATOM 0 HB THR A 38 -0.698 6.048 -0.270 1.00 15.00 H new ATOM 0 HG1 THR A 38 -2.455 6.380 1.342 1.00 15.00 H new ATOM 0 HG21 THR A 38 -2.764 4.702 -0.222 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.348 3.726 -0.680 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.015 3.607 0.965 1.00 15.00 H new ATOM 444 N TRP A 39 0.202 4.570 3.513 1.00 15.00 N ATOM 445 CA TRP A 39 -0.012 3.795 4.737 1.00 15.00 C ATOM 446 C TRP A 39 -1.484 3.731 5.092 1.00 15.00 C ATOM 447 O TRP A 39 -1.879 2.999 6.001 1.00 15.00 O ATOM 448 CB TRP A 39 0.711 4.413 5.928 1.00 15.00 C ATOM 449 CG TRP A 39 2.160 4.666 5.713 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.725 5.854 5.375 1.00 15.00 C ATOM 451 CD2 TRP A 39 3.226 3.722 5.839 1.00 15.00 C ATOM 452 NE1 TRP A 39 4.088 5.714 5.285 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.420 4.411 5.568 1.00 15.00 C ATOM 454 CE3 TRP A 39 3.287 2.363 6.156 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.664 3.785 5.610 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.518 1.743 6.196 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.692 2.454 5.926 1.00 15.00 C ATOM 0 H TRP A 39 0.330 5.572 3.657 1.00 15.00 H new ATOM 0 HA TRP A 39 0.380 2.798 4.536 1.00 15.00 H new ATOM 0 HB2 TRP A 39 0.225 5.355 6.181 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.595 3.753 6.788 1.00 15.00 H new ATOM 0 HD1 TRP A 39 2.183 6.772 5.203 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.746 6.456 5.047 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.385 1.807 6.366 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.573 4.330 5.401 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.577 0.692 6.440 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.641 1.941 5.968 1.00 15.00 H new ATOM 468 N GLU A 40 -2.285 4.520 4.406 1.00 15.00 N ATOM 469 CA GLU A 40 -3.666 4.690 4.796 1.00 15.00 C ATOM 470 C GLU A 40 -4.609 3.875 3.917 1.00 15.00 C ATOM 471 O GLU A 40 -4.260 3.466 2.809 1.00 15.00 O ATOM 472 CB GLU A 40 -4.015 6.185 4.835 1.00 15.00 C ATOM 473 CG GLU A 40 -3.737 6.969 3.558 1.00 15.00 C ATOM 474 CD GLU A 40 -4.660 6.644 2.403 1.00 15.00 C ATOM 475 OE1 GLU A 40 -5.864 6.961 2.488 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 -4.175 6.114 1.386 1.00 15.00 O ATOM 0 H GLU A 40 -2.004 5.050 3.581 1.00 15.00 H new ATOM 0 HA GLU A 40 -3.801 4.296 5.803 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.073 6.285 5.076 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.458 6.647 5.650 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.813 8.034 3.778 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -2.709 6.780 3.248 1.00 15.00 H new ATOM 483 N ASP A 41 -5.807 3.649 4.434 1.00 15.00 N ATOM 484 CA ASP A 41 -6.757 2.723 3.831 1.00 15.00 C ATOM 485 C ASP A 41 -7.602 3.398 2.759 1.00 15.00 C ATOM 486 O ASP A 41 -8.248 4.415 3.014 1.00 15.00 O ATOM 487 CB ASP A 41 -7.690 2.149 4.900 1.00 15.00 C ATOM 488 CG ASP A 41 -7.025 1.162 5.832 1.00 15.00 C ATOM 489 OD1 ASP A 41 -6.219 1.582 6.685 1.00 15.00 O ATOM 490 OD2 ASP A 41 -7.350 -0.043 5.745 1.00 15.00 O1- ATOM 0 H ASP A 41 -6.149 4.101 5.282 1.00 15.00 H new ATOM 0 HA ASP A 41 -6.176 1.925 3.368 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -8.099 2.970 5.489 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.531 1.659 4.409 1.00 15.00 H new ATOM 495 N PRO A 42 -7.652 2.807 1.555 1.00 15.00 N ATOM 496 CA PRO A 42 -8.487 3.305 0.455 1.00 15.00 C ATOM 497 C PRO A 42 -9.981 3.177 0.759 1.00 15.00 C ATOM 498 O PRO A 42 -10.826 3.683 0.020 1.00 15.00 O ATOM 499 CB PRO A 42 -8.101 2.419 -0.734 1.00 15.00 C ATOM 500 CG PRO A 42 -7.519 1.187 -0.129 1.00 15.00 C ATOM 501 CD PRO A 42 -6.877 1.615 1.162 1.00 15.00 C ATOM 0 HA PRO A 42 -8.322 4.367 0.273 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -8.970 2.184 -1.348 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -7.380 2.919 -1.380 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -8.292 0.439 0.050 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.786 0.735 -0.797 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.935 0.832 1.918 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.821 1.850 1.026 1.00 15.00 H new ATOM 509 N ARG A 43 -10.299 2.468 1.838 1.00 15.00 N ATOM 510 CA ARG A 43 -11.681 2.307 2.281 1.00 15.00 C ATOM 511 C ARG A 43 -12.158 3.552 3.025 1.00 15.00 C ATOM 512 O ARG A 43 -13.354 3.735 3.240 1.00 15.00 O ATOM 513 CB ARG A 43 -11.816 1.077 3.184 1.00 15.00 C ATOM 514 CG ARG A 43 -10.865 1.101 4.364 1.00 15.00 C ATOM 515 CD ARG A 43 -11.026 -0.109 5.266 1.00 15.00 C ATOM 516 NE ARG A 43 -9.991 -0.135 6.293 1.00 15.00 N ATOM 517 CZ ARG A 43 -10.209 0.093 7.588 1.00 15.00 C ATOM 518 NH1 ARG A 43 -11.441 0.302 8.038 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -9.189 0.110 8.436 1.00 15.00 N ATOM 0 H ARG A 43 -9.614 1.993 2.425 1.00 15.00 H new ATOM 0 HA ARG A 43 -12.304 2.167 1.398 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -12.840 1.013 3.551 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -11.632 0.179 2.595 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -9.839 1.144 3.999 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -11.034 2.008 4.945 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -12.009 -0.089 5.736 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -10.976 -1.021 4.670 1.00 15.00 H new ATOM 0 HE ARG A 43 -9.036 -0.342 6.001 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -12.229 0.289 7.391 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -11.599 0.476 9.031 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -8.241 -0.051 8.096 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -9.353 0.284 9.428 1.00 15.00 H new ATOM 533 N LEU A 44 -11.211 4.391 3.440 1.00 15.00 N ATOM 534 CA LEU A 44 -11.537 5.632 4.138 1.00 15.00 C ATOM 535 C LEU A 44 -11.951 6.709 3.151 1.00 15.00 C ATOM 536 O LEU A 44 -12.418 7.786 3.524 1.00 15.00 O ATOM 537 CB LEU A 44 -10.354 6.107 4.987 1.00 15.00 C ATOM 538 CG LEU A 44 -9.880 5.112 6.047 1.00 15.00 C ATOM 539 CD1 LEU A 44 -8.649 5.642 6.766 1.00 15.00 C ATOM 540 CD2 LEU A 44 -10.990 4.821 7.045 1.00 15.00 C ATOM 0 H LEU A 44 -10.212 4.234 3.305 1.00 15.00 H new ATOM 0 HA LEU A 44 -12.377 5.435 4.804 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -9.519 6.335 4.325 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -10.632 7.038 5.482 1.00 15.00 H new ATOM 0 HG LEU A 44 -9.615 4.182 5.545 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -8.327 4.920 7.516 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -7.846 5.799 6.046 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -8.890 6.587 7.252 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -10.632 4.111 7.791 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -11.287 5.746 7.538 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -11.847 4.397 6.522 1.00 15.00 H new ATOM 552 N LYS A 45 -11.746 6.389 1.894 1.00 15.00 N ATOM 553 CA LYS A 45 -12.086 7.264 0.787 1.00 15.00 C ATOM 554 C LYS A 45 -13.595 7.269 0.571 1.00 15.00 C ATOM 555 O LYS A 45 -14.264 8.223 1.025 1.00 15.00 O ATOM 556 CB LYS A 45 -11.381 6.779 -0.482 1.00 15.00 C ATOM 557 CG LYS A 45 -11.780 7.533 -1.741 1.00 15.00 C ATOM 558 CD LYS A 45 -11.614 6.668 -2.988 1.00 15.00 C ATOM 559 CE LYS A 45 -12.778 5.694 -3.177 1.00 15.00 C ATOM 560 NZ LYS A 45 -12.940 4.754 -2.033 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.333 5.503 1.604 1.00 15.00 H new ATOM 0 HA LYS A 45 -11.760 8.278 1.017 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -10.304 6.870 -0.343 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -11.596 5.720 -0.622 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -12.817 7.858 -1.658 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -11.171 8.432 -1.837 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -11.534 7.310 -3.865 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -10.682 6.108 -2.917 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -13.700 6.260 -3.309 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -12.621 5.122 -4.091 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -13.547 3.959 -2.320 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -12.008 4.392 -1.746 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -13.379 5.253 -1.233 1.00 15.00 H new TER 574 LYS A 45 ATOM 575 N GLN B 112 7.130 9.433 5.966 1.00 15.00 N ATOM 576 CA GLN B 112 7.497 8.003 5.832 1.00 15.00 C ATOM 577 C GLN B 112 7.075 7.483 4.463 1.00 15.00 C ATOM 578 O GLN B 112 5.896 7.534 4.116 1.00 15.00 O ATOM 579 CB GLN B 112 6.830 7.164 6.933 1.00 15.00 C ATOM 580 CG GLN B 112 7.447 7.322 8.319 1.00 15.00 C ATOM 581 CD GLN B 112 7.278 8.713 8.901 1.00 15.00 C ATOM 582 OE1 GLN B 112 6.314 9.413 8.600 1.00 15.00 O ATOM 583 NE2 GLN B 112 8.211 9.119 9.741 1.00 15.00 N ATOM 0 HA GLN B 112 8.579 7.916 5.935 1.00 15.00 H new ATOM 0 HB2 GLN B 112 5.775 7.434 6.987 1.00 15.00 H new ATOM 0 HB3 GLN B 112 6.876 6.113 6.648 1.00 15.00 H new ATOM 0 HG2 GLN B 112 6.994 6.596 8.995 1.00 15.00 H new ATOM 0 HG3 GLN B 112 8.510 7.086 8.264 1.00 15.00 H new ATOM 0 HE21 GLN B 112 8.996 8.508 9.965 1.00 15.00 H new ATOM 0 HE22 GLN B 112 8.147 10.044 10.166 1.00 15.00 H new ATOM 592 N ILE B 113 8.035 6.984 3.692 1.00 15.00 N ATOM 593 CA ILE B 113 7.762 6.483 2.346 1.00 15.00 C ATOM 594 C ILE B 113 7.612 4.961 2.356 1.00 15.00 C ATOM 595 O ILE B 113 8.568 4.246 2.661 1.00 15.00 O ATOM 596 CB ILE B 113 8.881 6.874 1.338 1.00 15.00 C ATOM 597 CG1 ILE B 113 8.901 8.387 1.092 1.00 15.00 C ATOM 598 CG2 ILE B 113 8.700 6.141 0.013 1.00 15.00 C ATOM 599 CD1 ILE B 113 9.503 9.196 2.218 1.00 15.00 C ATOM 0 H ILE B 113 9.012 6.915 3.975 1.00 15.00 H new ATOM 0 HA ILE B 113 6.829 6.946 2.023 1.00 15.00 H new ATOM 0 HB ILE B 113 9.834 6.579 1.779 1.00 15.00 H new ATOM 0 HG12 ILE B 113 9.461 8.587 0.178 1.00 15.00 H new ATOM 0 HG13 ILE B 113 7.880 8.728 0.921 1.00 15.00 H new ATOM 0 HG21 ILE B 113 9.494 6.431 -0.675 1.00 15.00 H new ATOM 0 HG22 ILE B 113 8.743 5.065 0.184 1.00 15.00 H new ATOM 0 HG23 ILE B 113 7.734 6.402 -0.418 1.00 15.00 H new ATOM 0 HD11 ILE B 113 9.477 10.255 1.960 1.00 15.00 H new ATOM 0 HD12 ILE B 113 8.931 9.031 3.131 1.00 15.00 H new ATOM 0 HD13 ILE B 113 10.536 8.887 2.376 1.00 15.00 H new ATOM 611 N PRO B 114 6.407 4.444 2.052 1.00 15.00 N ATOM 612 CA PRO B 114 6.170 3.001 1.952 1.00 15.00 C ATOM 613 C PRO B 114 6.891 2.371 0.753 1.00 15.00 C ATOM 614 O PRO B 114 6.811 2.882 -0.366 1.00 15.00 O ATOM 615 CB PRO B 114 4.652 2.879 1.767 1.00 15.00 C ATOM 616 CG PRO B 114 4.089 4.223 2.071 1.00 15.00 C ATOM 617 CD PRO B 114 5.179 5.217 1.806 1.00 15.00 C ATOM 0 HA PRO B 114 6.548 2.480 2.832 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.407 2.575 0.749 1.00 15.00 H new ATOM 0 HB3 PRO B 114 4.238 2.123 2.434 1.00 15.00 H new ATOM 0 HG2 PRO B 114 3.219 4.428 1.448 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.758 4.278 3.108 1.00 15.00 H new ATOM 0 HD2 PRO B 114 5.139 5.595 0.784 1.00 15.00 H new ATOM 0 HD3 PRO B 114 5.107 6.080 2.468 1.00 15.00 H new ATOM 625 N PRO B 115 7.630 1.274 0.978 1.00 15.00 N ATOM 626 CA PRO B 115 8.238 0.476 -0.105 1.00 15.00 C ATOM 627 C PRO B 115 7.210 -0.114 -1.077 1.00 15.00 C ATOM 628 O PRO B 115 6.198 -0.659 -0.652 1.00 15.00 O ATOM 629 CB PRO B 115 8.914 -0.675 0.644 1.00 15.00 C ATOM 630 CG PRO B 115 9.137 -0.168 2.022 1.00 15.00 C ATOM 631 CD PRO B 115 7.984 0.747 2.310 1.00 15.00 C ATOM 0 HA PRO B 115 8.900 1.092 -0.713 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.284 -1.565 0.649 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.855 -0.954 0.170 1.00 15.00 H new ATOM 0 HG2 PRO B 115 9.175 -0.988 2.739 1.00 15.00 H new ATOM 0 HG3 PRO B 115 10.086 0.363 2.095 1.00 15.00 H new ATOM 0 HD2 PRO B 115 7.150 0.213 2.766 1.00 15.00 H new ATOM 0 HD3 PRO B 115 8.265 1.545 2.997 1.00 15.00 H new ATOM 639 N PRO B 116 7.437 0.016 -2.401 1.00 15.00 N ATOM 640 CA PRO B 116 6.766 -0.711 -3.414 1.00 15.00 C ATOM 641 C PRO B 116 6.713 -2.167 -3.194 1.00 15.00 C ATOM 642 O PRO B 116 7.254 -2.783 -2.276 1.00 15.00 O ATOM 643 CB PRO B 116 7.605 -0.469 -4.693 1.00 15.00 C ATOM 644 CG PRO B 116 8.799 0.209 -4.193 1.00 15.00 C ATOM 645 CD PRO B 116 8.253 0.973 -3.064 1.00 15.00 C ATOM 0 HA PRO B 116 5.730 -0.374 -3.455 1.00 15.00 H new ATOM 0 HB2 PRO B 116 7.854 -1.405 -5.193 1.00 15.00 H new ATOM 0 HB3 PRO B 116 7.068 0.145 -5.416 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.568 -0.496 -3.877 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.249 0.856 -4.946 1.00 15.00 H new ATOM 0 HD2 PRO B 116 9.041 1.352 -2.414 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.675 1.834 -3.400 1.00 15.00 H new ATOM 653 N TYR B 117 6.111 -2.643 -4.170 1.00 15.00 N ATOM 654 CA TYR B 117 5.799 -4.054 -4.322 1.00 15.00 C ATOM 655 C TYR B 117 6.998 -4.813 -4.882 1.00 15.00 C ATOM 656 O TYR B 117 7.876 -4.232 -5.526 1.00 15.00 O ATOM 657 CB TYR B 117 4.565 -4.252 -5.207 1.00 15.00 C ATOM 658 CG TYR B 117 4.716 -3.812 -6.648 1.00 15.00 C ATOM 659 CD1 TYR B 117 4.473 -2.496 -7.025 1.00 15.00 C ATOM 660 CD2 TYR B 117 5.067 -4.724 -7.635 1.00 15.00 C ATOM 661 CE1 TYR B 117 4.582 -2.105 -8.343 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.182 -4.336 -8.954 1.00 15.00 C ATOM 663 CZ TYR B 117 4.937 -3.028 -9.303 1.00 15.00 C ATOM 664 OH TYR B 117 5.045 -2.642 -10.619 1.00 15.00 O ATOM 0 H TYR B 117 5.785 -2.072 -4.950 1.00 15.00 H new ATOM 0 HA TYR B 117 5.570 -4.458 -3.336 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.297 -5.308 -5.195 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.731 -3.706 -4.765 1.00 15.00 H new ATOM 0 HD1 TYR B 117 4.195 -1.770 -6.275 1.00 15.00 H new ATOM 0 HD2 TYR B 117 5.253 -5.753 -7.366 1.00 15.00 H new ATOM 0 HE1 TYR B 117 4.390 -1.079 -8.622 1.00 15.00 H new ATOM 0 HE2 TYR B 117 5.463 -5.056 -9.709 1.00 15.00 H new ATOM 0 HH TYR B 117 5.305 -3.413 -11.166 1.00 15.00 H new ATOM 674 N VAL B 118 7.018 -6.110 -4.645 1.00 15.00 N ATOM 675 CA VAL B 118 8.114 -6.962 -5.074 1.00 15.00 C ATOM 676 C VAL B 118 7.562 -8.176 -5.820 1.00 15.00 C ATOM 677 O VAL B 118 8.310 -9.020 -6.315 1.00 15.00 O ATOM 678 CB VAL B 118 8.966 -7.417 -3.862 1.00 15.00 C ATOM 679 CG1 VAL B 118 8.184 -8.373 -2.971 1.00 15.00 C ATOM 680 CG2 VAL B 118 10.284 -8.037 -4.311 1.00 15.00 C ATOM 0 H VAL B 118 6.276 -6.605 -4.150 1.00 15.00 H new ATOM 0 HA VAL B 118 8.757 -6.392 -5.744 1.00 15.00 H new ATOM 0 HB VAL B 118 9.203 -6.531 -3.274 1.00 15.00 H new ATOM 0 HG11 VAL B 118 8.806 -8.676 -2.129 1.00 15.00 H new ATOM 0 HG12 VAL B 118 7.289 -7.874 -2.600 1.00 15.00 H new ATOM 0 HG13 VAL B 118 7.897 -9.254 -3.546 1.00 15.00 H new ATOM 0 HG21 VAL B 118 10.858 -8.345 -3.437 1.00 15.00 H new ATOM 0 HG22 VAL B 118 10.083 -8.906 -4.938 1.00 15.00 H new ATOM 0 HG23 VAL B 118 10.856 -7.304 -4.880 1.00 15.00 H new ATOM 690 N GLU B 119 6.239 -8.248 -5.899 1.00 15.00 N ATOM 691 CA GLU B 119 5.568 -9.357 -6.559 1.00 15.00 C ATOM 692 C GLU B 119 5.633 -9.190 -8.076 1.00 15.00 C ATOM 693 O GLU B 119 5.087 -8.226 -8.621 1.00 15.00 O ATOM 694 CB GLU B 119 4.095 -9.456 -6.129 1.00 15.00 C ATOM 695 CG GLU B 119 3.834 -9.239 -4.642 1.00 15.00 C ATOM 696 CD GLU B 119 3.700 -7.775 -4.284 1.00 15.00 C ATOM 697 OE1 GLU B 119 2.570 -7.249 -4.330 1.00 15.00 O1- ATOM 698 OE2 GLU B 119 4.722 -7.142 -3.944 1.00 15.00 O ATOM 0 H GLU B 119 5.608 -7.547 -5.511 1.00 15.00 H new ATOM 0 HA GLU B 119 6.082 -10.272 -6.265 1.00 15.00 H new ATOM 0 HB2 GLU B 119 3.519 -8.722 -6.693 1.00 15.00 H new ATOM 0 HB3 GLU B 119 3.718 -10.440 -6.407 1.00 15.00 H new ATOM 0 HG2 GLU B 119 2.923 -9.764 -4.356 1.00 15.00 H new ATOM 0 HG3 GLU B 119 4.649 -9.677 -4.066 1.00 15.00 H new ATOM 705 N PRO B 120 6.317 -10.111 -8.772 1.00 15.00 N ATOM 706 CA PRO B 120 6.376 -10.121 -10.234 1.00 15.00 C ATOM 707 C PRO B 120 5.009 -10.396 -10.844 1.00 15.00 C ATOM 708 O PRO B 120 4.479 -11.511 -10.642 1.00 15.00 O ATOM 709 CB PRO B 120 7.350 -11.262 -10.564 1.00 15.00 C ATOM 710 CG PRO B 120 8.062 -11.554 -9.287 1.00 15.00 C ATOM 711 CD PRO B 120 7.098 -11.211 -8.189 1.00 15.00 C ATOM 712 OXT PRO B 120 4.463 -9.494 -11.515 1.00 15.00 O ATOM 0 HA PRO B 120 6.695 -9.160 -10.636 1.00 15.00 H new ATOM 0 HB2 PRO B 120 6.817 -12.141 -10.927 1.00 15.00 H new ATOM 0 HB3 PRO B 120 8.050 -10.968 -11.346 1.00 15.00 H new ATOM 0 HG2 PRO B 120 8.356 -12.602 -9.235 1.00 15.00 H new ATOM 0 HG3 PRO B 120 8.974 -10.963 -9.205 1.00 15.00 H new ATOM 0 HD2 PRO B 120 6.467 -12.060 -7.925 1.00 15.00 H new ATOM 0 HD3 PRO B 120 7.614 -10.903 -7.280 1.00 15.00 H new TER 720 PRO B 120