USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 315 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= -0.0259 K(o=-0.026,f=-2!) USER MOD Single : A 19 ASN : amide:sc= -2.24 K(o=-2.2,f=-14!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.817 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.566 X(o=-0.57,f=-0.25) USER MOD Single : A 39 HIS :FLIP no HD1:sc= -9.46! C(o=-13!,f=-9.5!) USER MOD Single : A 42 GLN : amide:sc= -0.161 K(o=-0.16,f=-2.2!) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.147 -5.931 -17.961 1.00 0.00 N ATOM 2 CA GLU A 1 -2.700 -7.278 -17.641 1.00 0.00 C ATOM 3 C GLU A 1 -3.648 -7.167 -16.445 1.00 0.00 C ATOM 4 O GLU A 1 -3.213 -7.028 -15.319 1.00 0.00 O ATOM 5 CB GLU A 1 -1.553 -8.231 -17.295 1.00 0.00 C ATOM 6 CG GLU A 1 -1.515 -9.373 -18.311 1.00 0.00 C ATOM 7 CD GLU A 1 -1.553 -10.714 -17.575 1.00 0.00 C ATOM 8 OE1 GLU A 1 -1.381 -10.710 -16.368 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.754 -11.722 -18.232 1.00 0.00 O ATOM 0 H1 GLU A 1 -1.502 -6.005 -18.774 1.00 0.00 H new ATOM 0 H2 GLU A 1 -2.926 -5.282 -18.194 1.00 0.00 H new ATOM 0 H3 GLU A 1 -1.627 -5.565 -17.138 1.00 0.00 H new ATOM 0 HA GLU A 1 -3.244 -7.662 -18.503 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.605 -7.693 -17.301 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -1.688 -8.629 -16.289 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -2.363 -9.296 -18.992 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.612 -9.304 -18.917 1.00 0.00 H new ATOM 18 N PRO A 2 -4.923 -7.232 -16.730 1.00 0.00 N ATOM 19 CA PRO A 2 -5.908 -7.131 -15.631 1.00 0.00 C ATOM 20 C PRO A 2 -5.531 -8.086 -14.494 1.00 0.00 C ATOM 21 O PRO A 2 -5.779 -9.273 -14.561 1.00 0.00 O ATOM 22 CB PRO A 2 -7.255 -7.537 -16.243 1.00 0.00 C ATOM 23 CG PRO A 2 -7.011 -7.870 -17.730 1.00 0.00 C ATOM 24 CD PRO A 2 -5.516 -7.668 -18.012 1.00 0.00 C ATOM 0 HA PRO A 2 -5.944 -6.126 -15.211 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.668 -8.400 -15.720 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.979 -6.728 -16.146 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.306 -8.897 -17.946 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.612 -7.225 -18.370 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.055 -8.592 -18.363 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.362 -6.920 -18.789 1.00 0.00 H new ATOM 32 N VAL A 3 -4.936 -7.577 -13.450 1.00 0.00 N ATOM 33 CA VAL A 3 -4.546 -8.459 -12.312 1.00 0.00 C ATOM 34 C VAL A 3 -4.437 -7.632 -11.031 1.00 0.00 C ATOM 35 O VAL A 3 -3.826 -6.581 -11.008 1.00 0.00 O ATOM 36 CB VAL A 3 -3.195 -9.109 -12.613 1.00 0.00 C ATOM 37 CG1 VAL A 3 -2.710 -9.875 -11.379 1.00 0.00 C ATOM 38 CG2 VAL A 3 -3.349 -10.078 -13.787 1.00 0.00 C ATOM 0 H VAL A 3 -4.703 -6.591 -13.335 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.303 -9.232 -12.179 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.469 -8.338 -12.869 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.747 -10.338 -11.594 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.602 -9.185 -10.542 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.435 -10.647 -11.122 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.387 -10.543 -14.004 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.075 -10.849 -13.529 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.695 -9.533 -14.665 1.00 0.00 H new ATOM 48 N ASP A 4 -5.022 -8.099 -9.962 1.00 0.00 N ATOM 49 CA ASP A 4 -4.949 -7.343 -8.680 1.00 0.00 C ATOM 50 C ASP A 4 -4.135 -8.142 -7.666 1.00 0.00 C ATOM 51 O ASP A 4 -4.284 -9.343 -7.553 1.00 0.00 O ATOM 52 CB ASP A 4 -6.359 -7.111 -8.136 1.00 0.00 C ATOM 53 CG ASP A 4 -6.781 -5.667 -8.411 1.00 0.00 C ATOM 54 OD1 ASP A 4 -6.244 -5.079 -9.335 1.00 0.00 O ATOM 55 OD2 ASP A 4 -7.633 -5.172 -7.691 1.00 0.00 O ATOM 0 H ASP A 4 -5.548 -8.972 -9.921 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.469 -6.380 -8.855 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.060 -7.801 -8.606 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.384 -7.311 -7.065 1.00 0.00 H new ATOM 60 N PRO A 5 -3.292 -7.441 -6.962 1.00 0.00 N ATOM 61 CA PRO A 5 -2.453 -8.120 -5.956 1.00 0.00 C ATOM 62 C PRO A 5 -3.322 -8.664 -4.818 1.00 0.00 C ATOM 63 O PRO A 5 -3.360 -9.852 -4.569 1.00 0.00 O ATOM 64 CB PRO A 5 -1.495 -7.047 -5.431 1.00 0.00 C ATOM 65 CG PRO A 5 -1.835 -5.721 -6.144 1.00 0.00 C ATOM 66 CD PRO A 5 -2.979 -6.005 -7.121 1.00 0.00 C ATOM 0 HA PRO A 5 -1.916 -8.968 -6.381 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.599 -6.938 -4.351 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.461 -7.331 -5.625 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.129 -4.961 -5.420 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.964 -5.337 -6.675 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.849 -5.387 -6.896 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.684 -5.779 -8.146 1.00 0.00 H new ATOM 74 N CYS A 6 -4.017 -7.804 -4.124 1.00 0.00 N ATOM 75 CA CYS A 6 -4.879 -8.275 -3.002 1.00 0.00 C ATOM 76 C CYS A 6 -6.319 -8.436 -3.492 1.00 0.00 C ATOM 77 O CYS A 6 -7.169 -8.948 -2.792 1.00 0.00 O ATOM 78 CB CYS A 6 -4.839 -7.252 -1.864 1.00 0.00 C ATOM 79 SG CYS A 6 -4.813 -8.118 -0.275 1.00 0.00 S ATOM 0 H CYS A 6 -4.025 -6.797 -4.285 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.510 -9.236 -2.642 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.956 -6.620 -1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.708 -6.597 -1.919 1.00 0.00 H new ATOM 84 N PHE A 7 -6.603 -8.003 -4.691 1.00 0.00 N ATOM 85 CA PHE A 7 -7.990 -8.134 -5.220 1.00 0.00 C ATOM 86 C PHE A 7 -8.935 -7.253 -4.399 1.00 0.00 C ATOM 87 O PHE A 7 -9.759 -7.738 -3.650 1.00 0.00 O ATOM 88 CB PHE A 7 -8.438 -9.594 -5.119 1.00 0.00 C ATOM 89 CG PHE A 7 -9.658 -9.808 -5.982 1.00 0.00 C ATOM 90 CD1 PHE A 7 -9.559 -9.702 -7.374 1.00 0.00 C ATOM 91 CD2 PHE A 7 -10.889 -10.113 -5.389 1.00 0.00 C ATOM 92 CE1 PHE A 7 -10.691 -9.901 -8.173 1.00 0.00 C ATOM 93 CE2 PHE A 7 -12.021 -10.310 -6.187 1.00 0.00 C ATOM 94 CZ PHE A 7 -11.922 -10.204 -7.580 1.00 0.00 C ATOM 0 H PHE A 7 -5.935 -7.565 -5.326 1.00 0.00 H new ATOM 0 HA PHE A 7 -8.013 -7.818 -6.263 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.633 -10.255 -5.439 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -8.664 -9.845 -4.083 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -8.609 -9.467 -7.832 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -10.965 -10.196 -4.315 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -10.614 -9.821 -9.247 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -12.971 -10.544 -5.729 1.00 0.00 H new ATOM 0 HZ PHE A 7 -12.796 -10.356 -8.197 1.00 0.00 H new ATOM 104 N ARG A 8 -8.820 -5.961 -4.533 1.00 0.00 N ATOM 105 CA ARG A 8 -9.710 -5.048 -3.761 1.00 0.00 C ATOM 106 C ARG A 8 -9.201 -3.612 -3.898 1.00 0.00 C ATOM 107 O ARG A 8 -9.968 -2.670 -3.931 1.00 0.00 O ATOM 108 CB ARG A 8 -9.703 -5.455 -2.285 1.00 0.00 C ATOM 109 CG ARG A 8 -8.269 -5.758 -1.842 1.00 0.00 C ATOM 110 CD ARG A 8 -8.221 -7.133 -1.174 1.00 0.00 C ATOM 111 NE ARG A 8 -8.746 -7.028 0.217 1.00 0.00 N ATOM 112 CZ ARG A 8 -9.082 -8.106 0.871 1.00 0.00 C ATOM 113 NH1 ARG A 8 -8.606 -9.266 0.509 1.00 0.00 N ATOM 114 NH2 ARG A 8 -9.894 -8.025 1.890 1.00 0.00 N ATOM 0 H ARG A 8 -8.148 -5.497 -5.144 1.00 0.00 H new ATOM 0 HA ARG A 8 -10.727 -5.114 -4.149 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.121 -4.655 -1.675 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.333 -6.332 -2.136 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.599 -5.736 -2.702 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.922 -4.992 -1.148 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.814 -7.847 -1.745 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.197 -7.507 -1.161 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.843 -6.113 0.658 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.970 -9.331 -0.286 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.870 -10.108 1.021 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.266 -7.119 2.175 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.157 -8.868 2.401 1.00 0.00 H new ATOM 128 N ALA A 9 -7.910 -3.438 -3.982 1.00 0.00 N ATOM 129 CA ALA A 9 -7.349 -2.065 -4.121 1.00 0.00 C ATOM 130 C ALA A 9 -5.869 -2.156 -4.501 1.00 0.00 C ATOM 131 O ALA A 9 -5.284 -3.221 -4.503 1.00 0.00 O ATOM 132 CB ALA A 9 -7.493 -1.315 -2.793 1.00 0.00 C ATOM 0 H ALA A 9 -7.219 -4.188 -3.960 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.891 -1.528 -4.899 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.082 -0.311 -2.896 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.547 -1.250 -2.524 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.952 -1.850 -2.012 1.00 0.00 H new ATOM 138 N ASN A 10 -5.261 -1.048 -4.825 1.00 0.00 N ATOM 139 CA ASN A 10 -3.821 -1.068 -5.208 1.00 0.00 C ATOM 140 C ASN A 10 -2.972 -1.387 -3.977 1.00 0.00 C ATOM 141 O ASN A 10 -2.483 -0.503 -3.301 1.00 0.00 O ATOM 142 CB ASN A 10 -3.423 0.300 -5.764 1.00 0.00 C ATOM 143 CG ASN A 10 -4.331 0.654 -6.943 1.00 0.00 C ATOM 144 OD1 ASN A 10 -5.019 1.654 -6.916 1.00 0.00 O ATOM 145 ND2 ASN A 10 -4.364 -0.132 -7.984 1.00 0.00 N ATOM 0 H ASN A 10 -5.700 -0.128 -4.841 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.657 -1.830 -5.970 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.506 1.059 -4.986 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.381 0.285 -6.085 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -4.968 0.094 -8.775 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.786 -0.972 -8.007 1.00 0.00 H new ATOM 152 N CYS A 11 -2.795 -2.644 -3.680 1.00 0.00 N ATOM 153 CA CYS A 11 -1.980 -3.020 -2.490 1.00 0.00 C ATOM 154 C CYS A 11 -0.856 -3.970 -2.908 1.00 0.00 C ATOM 155 O CYS A 11 -1.095 -5.083 -3.330 1.00 0.00 O ATOM 156 CB CYS A 11 -2.870 -3.724 -1.463 1.00 0.00 C ATOM 157 SG CYS A 11 -4.493 -2.924 -1.412 1.00 0.00 S ATOM 0 H CYS A 11 -3.179 -3.427 -4.209 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.551 -2.118 -2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.981 -4.776 -1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.405 -3.687 -0.478 1.00 0.00 H new ATOM 162 N GLU A 12 0.374 -3.547 -2.779 1.00 0.00 N ATOM 163 CA GLU A 12 1.510 -4.436 -3.153 1.00 0.00 C ATOM 164 C GLU A 12 1.908 -5.271 -1.932 1.00 0.00 C ATOM 165 O GLU A 12 2.965 -5.870 -1.889 1.00 0.00 O ATOM 166 CB GLU A 12 2.700 -3.588 -3.608 1.00 0.00 C ATOM 167 CG GLU A 12 3.763 -4.494 -4.233 1.00 0.00 C ATOM 168 CD GLU A 12 4.364 -3.807 -5.460 1.00 0.00 C ATOM 169 OE1 GLU A 12 4.344 -2.588 -5.502 1.00 0.00 O ATOM 170 OE2 GLU A 12 4.837 -4.512 -6.337 1.00 0.00 O ATOM 0 H GLU A 12 0.640 -2.626 -2.431 1.00 0.00 H new ATOM 0 HA GLU A 12 1.211 -5.094 -3.969 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.373 -2.841 -4.331 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.120 -3.048 -2.760 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.545 -4.710 -3.505 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.320 -5.448 -4.518 1.00 0.00 H new ATOM 177 N TYR A 13 1.062 -5.309 -0.938 1.00 0.00 N ATOM 178 CA TYR A 13 1.367 -6.094 0.290 1.00 0.00 C ATOM 179 C TYR A 13 0.073 -6.246 1.099 1.00 0.00 C ATOM 180 O TYR A 13 -0.972 -6.537 0.551 1.00 0.00 O ATOM 181 CB TYR A 13 2.428 -5.354 1.113 1.00 0.00 C ATOM 182 CG TYR A 13 3.235 -6.349 1.916 1.00 0.00 C ATOM 183 CD1 TYR A 13 4.073 -7.260 1.261 1.00 0.00 C ATOM 184 CD2 TYR A 13 3.149 -6.359 3.315 1.00 0.00 C ATOM 185 CE1 TYR A 13 4.824 -8.179 2.004 1.00 0.00 C ATOM 186 CE2 TYR A 13 3.900 -7.280 4.056 1.00 0.00 C ATOM 187 CZ TYR A 13 4.738 -8.190 3.400 1.00 0.00 C ATOM 188 OH TYR A 13 5.478 -9.096 4.130 1.00 0.00 O ATOM 0 H TYR A 13 0.164 -4.825 -0.926 1.00 0.00 H new ATOM 0 HA TYR A 13 1.753 -7.080 0.031 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.084 -4.787 0.453 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.950 -4.636 1.780 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.140 -7.254 0.183 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.504 -5.657 3.821 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.471 -8.881 1.498 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.833 -7.288 5.134 1.00 0.00 H new ATOM 0 HH TYR A 13 5.302 -8.968 5.086 1.00 0.00 H new ATOM 198 N GLN A 14 0.116 -6.042 2.388 1.00 0.00 N ATOM 199 CA GLN A 14 -1.128 -6.170 3.194 1.00 0.00 C ATOM 200 C GLN A 14 -2.155 -5.164 2.678 1.00 0.00 C ATOM 201 O GLN A 14 -1.855 -4.003 2.480 1.00 0.00 O ATOM 202 CB GLN A 14 -0.820 -5.886 4.666 1.00 0.00 C ATOM 203 CG GLN A 14 -2.038 -6.242 5.522 1.00 0.00 C ATOM 204 CD GLN A 14 -1.595 -7.100 6.708 1.00 0.00 C ATOM 205 OE1 GLN A 14 -1.003 -6.604 7.645 1.00 0.00 O ATOM 206 NE2 GLN A 14 -1.863 -8.377 6.708 1.00 0.00 N ATOM 0 H GLN A 14 0.954 -5.794 2.914 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.525 -7.181 3.105 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.045 -6.467 4.986 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.564 -4.835 4.798 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.524 -5.333 5.878 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.772 -6.782 4.923 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.360 -8.794 5.921 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.575 -8.958 7.495 1.00 0.00 H new ATOM 215 N CYS A 15 -3.360 -5.600 2.447 1.00 0.00 N ATOM 216 CA CYS A 15 -4.396 -4.667 1.930 1.00 0.00 C ATOM 217 C CYS A 15 -5.505 -4.488 2.968 1.00 0.00 C ATOM 218 O CYS A 15 -6.237 -5.407 3.276 1.00 0.00 O ATOM 219 CB CYS A 15 -4.991 -5.243 0.645 1.00 0.00 C ATOM 220 SG CYS A 15 -5.743 -6.851 0.995 1.00 0.00 S ATOM 0 H CYS A 15 -3.672 -6.560 2.594 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.940 -3.698 1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.738 -4.561 0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.214 -5.350 -0.112 1.00 0.00 H new ATOM 225 N GLN A 16 -5.639 -3.306 3.501 1.00 0.00 N ATOM 226 CA GLN A 16 -6.707 -3.058 4.509 1.00 0.00 C ATOM 227 C GLN A 16 -7.703 -2.043 3.944 1.00 0.00 C ATOM 228 O GLN A 16 -7.877 -0.971 4.490 1.00 0.00 O ATOM 229 CB GLN A 16 -6.083 -2.504 5.792 1.00 0.00 C ATOM 230 CG GLN A 16 -5.781 -3.656 6.752 1.00 0.00 C ATOM 231 CD GLN A 16 -4.857 -3.163 7.868 1.00 0.00 C ATOM 232 OE1 GLN A 16 -4.441 -2.021 7.868 1.00 0.00 O ATOM 233 NE2 GLN A 16 -4.518 -3.981 8.826 1.00 0.00 N ATOM 0 H GLN A 16 -5.054 -2.500 3.282 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.222 -3.992 4.735 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.167 -1.962 5.558 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.763 -1.794 6.262 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.708 -4.042 7.177 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.311 -4.479 6.213 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.867 -4.939 8.826 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.904 -3.662 9.575 1.00 0.00 H new ATOM 242 N PRO A 17 -8.318 -2.417 2.854 1.00 0.00 N ATOM 243 CA PRO A 17 -9.293 -1.499 2.224 1.00 0.00 C ATOM 244 C PRO A 17 -10.188 -0.854 3.285 1.00 0.00 C ATOM 245 O PRO A 17 -11.001 -1.508 3.906 1.00 0.00 O ATOM 246 CB PRO A 17 -10.129 -2.369 1.279 1.00 0.00 C ATOM 247 CG PRO A 17 -9.620 -3.821 1.407 1.00 0.00 C ATOM 248 CD PRO A 17 -8.450 -3.817 2.398 1.00 0.00 C ATOM 0 HA PRO A 17 -8.794 -0.688 1.693 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -11.186 -2.310 1.539 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -10.033 -2.019 0.251 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -10.417 -4.476 1.758 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -9.299 -4.201 0.437 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.645 -4.485 3.237 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.532 -4.162 1.922 1.00 0.00 H new ATOM 256 N LEU A 18 -10.045 0.428 3.489 1.00 0.00 N ATOM 257 CA LEU A 18 -10.882 1.131 4.496 1.00 0.00 C ATOM 258 C LEU A 18 -10.244 2.473 4.834 1.00 0.00 C ATOM 259 O LEU A 18 -9.476 2.597 5.769 1.00 0.00 O ATOM 260 CB LEU A 18 -10.981 0.294 5.757 1.00 0.00 C ATOM 261 CG LEU A 18 -12.335 -0.409 5.788 1.00 0.00 C ATOM 262 CD1 LEU A 18 -12.161 -1.822 6.346 1.00 0.00 C ATOM 263 CD2 LEU A 18 -13.297 0.382 6.676 1.00 0.00 C ATOM 0 H LEU A 18 -9.378 1.021 2.995 1.00 0.00 H new ATOM 0 HA LEU A 18 -11.880 1.288 4.087 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.176 -0.440 5.784 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -10.866 0.926 6.637 1.00 0.00 H new ATOM 0 HG LEU A 18 -12.741 -0.468 4.778 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -13.127 -2.326 6.369 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.475 -2.382 5.711 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.757 -1.767 7.357 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -14.265 -0.118 6.700 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -12.894 0.441 7.687 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -13.418 1.388 6.275 1.00 0.00 H new ATOM 275 N ASN A 19 -10.559 3.474 4.077 1.00 0.00 N ATOM 276 CA ASN A 19 -9.986 4.824 4.330 1.00 0.00 C ATOM 277 C ASN A 19 -10.966 5.884 3.826 1.00 0.00 C ATOM 278 O ASN A 19 -12.167 5.720 3.918 1.00 0.00 O ATOM 279 CB ASN A 19 -8.651 4.954 3.593 1.00 0.00 C ATOM 280 CG ASN A 19 -8.891 4.875 2.084 1.00 0.00 C ATOM 281 OD1 ASN A 19 -9.938 4.443 1.646 1.00 0.00 O ATOM 282 ND2 ASN A 19 -7.956 5.272 1.266 1.00 0.00 N ATOM 0 H ASN A 19 -11.196 3.420 3.283 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.819 4.964 5.398 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.174 5.901 3.847 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.972 4.161 3.906 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.104 5.220 0.258 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.077 5.635 1.634 1.00 0.00 H new ATOM 289 N GLN A 20 -10.472 6.970 3.297 1.00 0.00 N ATOM 290 CA GLN A 20 -11.387 8.031 2.792 1.00 0.00 C ATOM 291 C GLN A 20 -12.524 7.388 2.000 1.00 0.00 C ATOM 292 O GLN A 20 -13.664 7.384 2.421 1.00 0.00 O ATOM 293 CB GLN A 20 -10.610 8.989 1.887 1.00 0.00 C ATOM 294 CG GLN A 20 -10.312 10.281 2.651 1.00 0.00 C ATOM 295 CD GLN A 20 -8.986 10.136 3.400 1.00 0.00 C ATOM 296 OE1 GLN A 20 -8.969 9.812 4.572 1.00 0.00 O ATOM 297 NE2 GLN A 20 -7.866 10.363 2.771 1.00 0.00 N ATOM 0 H GLN A 20 -9.477 7.168 3.193 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.800 8.585 3.635 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.680 8.524 1.560 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -11.189 9.209 0.990 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.261 11.122 1.959 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.117 10.495 3.354 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.879 10.635 1.788 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.977 10.269 3.262 1.00 0.00 H new ATOM 306 N THR A 21 -12.224 6.841 0.857 1.00 0.00 N ATOM 307 CA THR A 21 -13.286 6.196 0.038 1.00 0.00 C ATOM 308 C THR A 21 -12.639 5.443 -1.123 1.00 0.00 C ATOM 309 O THR A 21 -13.223 5.283 -2.176 1.00 0.00 O ATOM 310 CB THR A 21 -14.231 7.267 -0.511 1.00 0.00 C ATOM 311 OG1 THR A 21 -13.773 8.551 -0.110 1.00 0.00 O ATOM 312 CG2 THR A 21 -15.640 7.033 0.032 1.00 0.00 C ATOM 0 H THR A 21 -11.288 6.813 0.454 1.00 0.00 H new ATOM 0 HA THR A 21 -13.851 5.499 0.657 1.00 0.00 H new ATOM 0 HB THR A 21 -14.250 7.212 -1.599 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.376 9.238 -0.462 1.00 0.00 H new ATOM 0 HG21 THR A 21 -16.312 7.796 -0.360 1.00 0.00 H new ATOM 0 HG22 THR A 21 -15.990 6.048 -0.277 1.00 0.00 H new ATOM 0 HG23 THR A 21 -15.624 7.087 1.121 1.00 0.00 H new ATOM 320 N SER A 22 -11.430 4.983 -0.944 1.00 0.00 N ATOM 321 CA SER A 22 -10.751 4.247 -2.047 1.00 0.00 C ATOM 322 C SER A 22 -9.907 3.104 -1.480 1.00 0.00 C ATOM 323 O SER A 22 -8.990 2.626 -2.118 1.00 0.00 O ATOM 324 CB SER A 22 -9.847 5.210 -2.817 1.00 0.00 C ATOM 325 OG SER A 22 -10.461 5.541 -4.056 1.00 0.00 O ATOM 0 H SER A 22 -10.887 5.084 -0.087 1.00 0.00 H new ATOM 0 HA SER A 22 -11.506 3.833 -2.715 1.00 0.00 H new ATOM 0 HB2 SER A 22 -9.675 6.113 -2.231 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.873 4.752 -2.991 1.00 0.00 H new ATOM 0 HG SER A 22 -9.885 6.160 -4.552 1.00 0.00 H new ATOM 331 N TYR A 23 -10.205 2.657 -0.293 1.00 0.00 N ATOM 332 CA TYR A 23 -9.415 1.547 0.295 1.00 0.00 C ATOM 333 C TYR A 23 -7.989 2.020 0.529 1.00 0.00 C ATOM 334 O TYR A 23 -7.472 2.867 -0.174 1.00 0.00 O ATOM 335 CB TYR A 23 -9.418 0.352 -0.660 1.00 0.00 C ATOM 336 CG TYR A 23 -10.836 0.047 -1.075 1.00 0.00 C ATOM 337 CD1 TYR A 23 -11.833 -0.106 -0.105 1.00 0.00 C ATOM 338 CD2 TYR A 23 -11.156 -0.080 -2.432 1.00 0.00 C ATOM 339 CE1 TYR A 23 -13.148 -0.388 -0.490 1.00 0.00 C ATOM 340 CE2 TYR A 23 -12.471 -0.362 -2.819 1.00 0.00 C ATOM 341 CZ TYR A 23 -13.468 -0.515 -1.847 1.00 0.00 C ATOM 342 OH TYR A 23 -14.765 -0.793 -2.228 1.00 0.00 O ATOM 0 H TYR A 23 -10.960 3.013 0.293 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.857 1.243 1.244 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.810 0.572 -1.537 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.974 -0.517 -0.174 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.587 -0.006 0.942 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.387 0.040 -3.181 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.916 -0.508 0.260 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.717 -0.462 -3.866 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.814 -0.847 -3.205 1.00 0.00 H new ATOM 352 N LEU A 24 -7.364 1.490 1.528 1.00 0.00 N ATOM 353 CA LEU A 24 -5.977 1.904 1.849 1.00 0.00 C ATOM 354 C LEU A 24 -5.141 0.670 2.193 1.00 0.00 C ATOM 355 O LEU A 24 -5.554 -0.177 2.961 1.00 0.00 O ATOM 356 CB LEU A 24 -6.032 2.845 3.048 1.00 0.00 C ATOM 357 CG LEU A 24 -4.612 3.183 3.507 1.00 0.00 C ATOM 358 CD1 LEU A 24 -4.303 4.646 3.184 1.00 0.00 C ATOM 359 CD2 LEU A 24 -4.501 2.960 5.017 1.00 0.00 C ATOM 0 H LEU A 24 -7.756 0.779 2.145 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.521 2.407 0.996 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.565 3.758 2.781 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.586 2.379 3.863 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.900 2.540 2.989 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.291 4.885 3.512 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.384 4.806 2.109 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.014 5.291 3.701 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.490 3.200 5.347 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.214 3.603 5.533 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.720 1.918 5.248 1.00 0.00 H new ATOM 371 N CYS A 25 -3.970 0.557 1.629 1.00 0.00 N ATOM 372 CA CYS A 25 -3.112 -0.628 1.923 1.00 0.00 C ATOM 373 C CYS A 25 -1.783 -0.157 2.516 1.00 0.00 C ATOM 374 O CYS A 25 -1.564 1.021 2.717 1.00 0.00 O ATOM 375 CB CYS A 25 -2.836 -1.419 0.635 1.00 0.00 C ATOM 376 SG CYS A 25 -4.137 -1.113 -0.591 1.00 0.00 S ATOM 0 H CYS A 25 -3.570 1.232 0.978 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.631 -1.272 2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.868 -1.132 0.225 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.784 -2.484 0.860 1.00 0.00 H new ATOM 381 N VAL A 26 -0.894 -1.070 2.796 1.00 0.00 N ATOM 382 CA VAL A 26 0.424 -0.678 3.375 1.00 0.00 C ATOM 383 C VAL A 26 1.515 -0.845 2.313 1.00 0.00 C ATOM 384 O VAL A 26 1.233 -0.988 1.140 1.00 0.00 O ATOM 385 CB VAL A 26 0.743 -1.571 4.578 1.00 0.00 C ATOM 386 CG1 VAL A 26 1.618 -0.803 5.570 1.00 0.00 C ATOM 387 CG2 VAL A 26 -0.560 -1.986 5.268 1.00 0.00 C ATOM 0 H VAL A 26 -1.023 -2.071 2.649 1.00 0.00 H new ATOM 0 HA VAL A 26 0.384 0.362 3.698 1.00 0.00 H new ATOM 0 HB VAL A 26 1.274 -2.459 4.236 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.844 -1.440 6.425 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.547 -0.507 5.083 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.088 0.086 5.910 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.332 -2.621 6.124 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.091 -1.097 5.607 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.185 -2.536 4.564 1.00 0.00 H new ATOM 397 N CYS A 27 2.759 -0.832 2.712 1.00 0.00 N ATOM 398 CA CYS A 27 3.862 -0.993 1.721 1.00 0.00 C ATOM 399 C CYS A 27 4.439 -2.404 1.826 1.00 0.00 C ATOM 400 O CYS A 27 4.344 -3.195 0.910 1.00 0.00 O ATOM 401 CB CYS A 27 4.969 0.024 2.012 1.00 0.00 C ATOM 402 SG CYS A 27 5.444 0.856 0.477 1.00 0.00 S ATOM 0 H CYS A 27 3.059 -0.717 3.680 1.00 0.00 H new ATOM 0 HA CYS A 27 3.470 -0.829 0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.623 0.755 2.742 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.833 -0.478 2.448 1.00 0.00 H new ATOM 407 N ALA A 28 5.043 -2.723 2.938 1.00 0.00 N ATOM 408 CA ALA A 28 5.634 -4.078 3.106 1.00 0.00 C ATOM 409 C ALA A 28 6.324 -4.157 4.471 1.00 0.00 C ATOM 410 O ALA A 28 5.879 -3.564 5.434 1.00 0.00 O ATOM 411 CB ALA A 28 6.655 -4.322 1.994 1.00 0.00 C ATOM 0 H ALA A 28 5.152 -2.101 3.739 1.00 0.00 H new ATOM 0 HA ALA A 28 4.853 -4.836 3.051 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.092 -5.314 2.112 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.160 -4.256 1.025 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.442 -3.570 2.051 1.00 0.00 H new ATOM 417 N GLU A 29 7.406 -4.881 4.567 1.00 0.00 N ATOM 418 CA GLU A 29 8.113 -4.988 5.875 1.00 0.00 C ATOM 419 C GLU A 29 9.619 -4.817 5.659 1.00 0.00 C ATOM 420 O GLU A 29 10.403 -5.689 5.975 1.00 0.00 O ATOM 421 CB GLU A 29 7.840 -6.361 6.492 1.00 0.00 C ATOM 422 CG GLU A 29 7.964 -6.270 8.015 1.00 0.00 C ATOM 423 CD GLU A 29 7.130 -7.377 8.662 1.00 0.00 C ATOM 424 OE1 GLU A 29 5.966 -7.133 8.931 1.00 0.00 O ATOM 425 OE2 GLU A 29 7.671 -8.449 8.878 1.00 0.00 O ATOM 0 H GLU A 29 7.830 -5.401 3.799 1.00 0.00 H new ATOM 0 HA GLU A 29 7.752 -4.209 6.546 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.842 -6.703 6.218 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.547 -7.094 6.102 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.008 -6.366 8.312 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.623 -5.294 8.361 1.00 0.00 H new ATOM 432 N GLY A 30 10.031 -3.698 5.125 1.00 0.00 N ATOM 433 CA GLY A 30 11.488 -3.477 4.896 1.00 0.00 C ATOM 434 C GLY A 30 11.702 -2.823 3.529 1.00 0.00 C ATOM 435 O GLY A 30 12.633 -3.143 2.817 1.00 0.00 O ATOM 0 H GLY A 30 9.424 -2.930 4.838 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.897 -2.842 5.682 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.021 -4.426 4.943 1.00 0.00 H new ATOM 439 N PHE A 31 10.849 -1.910 3.158 1.00 0.00 N ATOM 440 CA PHE A 31 11.001 -1.236 1.841 1.00 0.00 C ATOM 441 C PHE A 31 11.005 0.281 2.058 1.00 0.00 C ATOM 442 O PHE A 31 11.542 0.774 3.031 1.00 0.00 O ATOM 443 CB PHE A 31 9.834 -1.635 0.929 1.00 0.00 C ATOM 444 CG PHE A 31 9.856 -3.129 0.697 1.00 0.00 C ATOM 445 CD1 PHE A 31 9.714 -4.014 1.774 1.00 0.00 C ATOM 446 CD2 PHE A 31 10.018 -3.627 -0.601 1.00 0.00 C ATOM 447 CE1 PHE A 31 9.735 -5.396 1.550 1.00 0.00 C ATOM 448 CE2 PHE A 31 10.040 -5.008 -0.823 1.00 0.00 C ATOM 449 CZ PHE A 31 9.899 -5.893 0.251 1.00 0.00 C ATOM 0 H PHE A 31 10.051 -1.601 3.713 1.00 0.00 H new ATOM 0 HA PHE A 31 11.937 -1.537 1.370 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.888 -1.342 1.384 1.00 0.00 H new ATOM 0 HB3 PHE A 31 9.907 -1.108 -0.023 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.588 -3.631 2.776 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.126 -2.945 -1.431 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.625 -6.079 2.379 1.00 0.00 H new ATOM 0 HE2 PHE A 31 10.166 -5.391 -1.825 1.00 0.00 H new ATOM 0 HZ PHE A 31 9.917 -6.959 0.079 1.00 0.00 H new ATOM 459 N ALA A 32 10.415 1.026 1.167 1.00 0.00 N ATOM 460 CA ALA A 32 10.390 2.505 1.330 1.00 0.00 C ATOM 461 C ALA A 32 9.445 3.112 0.292 1.00 0.00 C ATOM 462 O ALA A 32 9.856 3.450 -0.799 1.00 0.00 O ATOM 463 CB ALA A 32 11.799 3.064 1.125 1.00 0.00 C ATOM 0 H ALA A 32 9.948 0.674 0.331 1.00 0.00 H new ATOM 0 HA ALA A 32 10.042 2.757 2.332 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.782 4.147 1.244 1.00 0.00 H new ATOM 0 HB2 ALA A 32 12.474 2.629 1.862 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.147 2.815 0.123 1.00 0.00 H new ATOM 469 N PRO A 33 8.200 3.229 0.673 1.00 0.00 N ATOM 470 CA PRO A 33 7.209 3.808 -0.263 1.00 0.00 C ATOM 471 C PRO A 33 7.823 4.994 -1.011 1.00 0.00 C ATOM 472 O PRO A 33 8.244 5.965 -0.414 1.00 0.00 O ATOM 473 CB PRO A 33 6.038 4.272 0.611 1.00 0.00 C ATOM 474 CG PRO A 33 6.380 3.922 2.075 1.00 0.00 C ATOM 475 CD PRO A 33 7.759 3.248 2.082 1.00 0.00 C ATOM 0 HA PRO A 33 6.887 3.086 -1.013 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.880 5.345 0.501 1.00 0.00 H new ATOM 0 HB3 PRO A 33 5.114 3.781 0.306 1.00 0.00 H new ATOM 0 HG2 PRO A 33 6.390 4.821 2.691 1.00 0.00 H new ATOM 0 HG3 PRO A 33 5.626 3.256 2.495 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.462 3.801 2.705 1.00 0.00 H new ATOM 0 HD3 PRO A 33 7.699 2.238 2.488 1.00 0.00 H new ATOM 483 N ILE A 34 7.886 4.919 -2.312 1.00 0.00 N ATOM 484 CA ILE A 34 8.482 6.037 -3.092 1.00 0.00 C ATOM 485 C ILE A 34 7.411 7.074 -3.468 1.00 0.00 C ATOM 486 O ILE A 34 7.729 8.231 -3.656 1.00 0.00 O ATOM 487 CB ILE A 34 9.143 5.485 -4.359 1.00 0.00 C ATOM 488 CG1 ILE A 34 10.002 6.582 -4.997 1.00 0.00 C ATOM 489 CG2 ILE A 34 8.077 5.015 -5.352 1.00 0.00 C ATOM 490 CD1 ILE A 34 9.114 7.600 -5.722 1.00 0.00 C ATOM 0 H ILE A 34 7.550 4.132 -2.867 1.00 0.00 H new ATOM 0 HA ILE A 34 9.233 6.530 -2.475 1.00 0.00 H new ATOM 0 HB ILE A 34 9.771 4.634 -4.096 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.591 7.084 -4.230 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.707 6.138 -5.700 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.561 4.625 -6.248 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.474 4.231 -4.894 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.436 5.854 -5.622 1.00 0.00 H new ATOM 0 HD11 ILE A 34 9.738 8.373 -6.170 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.545 7.095 -6.503 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.427 8.056 -5.009 1.00 0.00 H new ATOM 502 N PRO A 35 6.172 6.646 -3.571 1.00 0.00 N ATOM 503 CA PRO A 35 5.148 7.652 -3.935 1.00 0.00 C ATOM 504 C PRO A 35 4.760 8.470 -2.703 1.00 0.00 C ATOM 505 O PRO A 35 3.823 9.242 -2.731 1.00 0.00 O ATOM 506 CB PRO A 35 3.935 6.858 -4.429 1.00 0.00 C ATOM 507 CG PRO A 35 4.206 5.371 -4.133 1.00 0.00 C ATOM 508 CD PRO A 35 5.615 5.270 -3.535 1.00 0.00 C ATOM 0 HA PRO A 35 5.517 8.342 -4.694 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.028 7.190 -3.925 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.782 7.015 -5.497 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.465 4.977 -3.437 1.00 0.00 H new ATOM 0 HG3 PRO A 35 4.133 4.779 -5.045 1.00 0.00 H new ATOM 0 HD2 PRO A 35 5.580 4.890 -2.514 1.00 0.00 H new ATOM 0 HD3 PRO A 35 6.235 4.582 -4.110 1.00 0.00 H new ATOM 516 N HIS A 36 5.457 8.294 -1.614 1.00 0.00 N ATOM 517 CA HIS A 36 5.104 9.047 -0.383 1.00 0.00 C ATOM 518 C HIS A 36 3.743 8.559 0.108 1.00 0.00 C ATOM 519 O HIS A 36 3.116 9.171 0.950 1.00 0.00 O ATOM 520 CB HIS A 36 5.030 10.543 -0.695 1.00 0.00 C ATOM 521 CG HIS A 36 6.250 10.954 -1.471 1.00 0.00 C ATOM 522 ND1 HIS A 36 6.248 12.043 -2.329 1.00 0.00 N ATOM 523 CD2 HIS A 36 7.519 10.434 -1.531 1.00 0.00 C ATOM 524 CE1 HIS A 36 7.478 12.141 -2.864 1.00 0.00 C ATOM 525 NE2 HIS A 36 8.292 11.184 -2.411 1.00 0.00 N ATOM 0 H HIS A 36 6.253 7.663 -1.526 1.00 0.00 H new ATOM 0 HA HIS A 36 5.861 8.884 0.384 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.130 10.761 -1.270 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.964 11.116 0.230 1.00 0.00 H new ATOM 0 HD2 HIS A 36 7.865 9.573 -0.979 1.00 0.00 H new ATOM 0 HE1 HIS A 36 7.772 12.901 -3.573 1.00 0.00 H new ATOM 0 HE2 HIS A 36 9.271 11.035 -2.657 1.00 0.00 H new ATOM 533 N GLU A 37 3.276 7.458 -0.422 1.00 0.00 N ATOM 534 CA GLU A 37 1.949 6.931 0.010 1.00 0.00 C ATOM 535 C GLU A 37 2.085 5.462 0.423 1.00 0.00 C ATOM 536 O GLU A 37 3.094 4.837 0.167 1.00 0.00 O ATOM 537 CB GLU A 37 0.955 7.044 -1.148 1.00 0.00 C ATOM 538 CG GLU A 37 0.036 8.245 -0.916 1.00 0.00 C ATOM 539 CD GLU A 37 -1.323 7.981 -1.566 1.00 0.00 C ATOM 540 OE1 GLU A 37 -1.340 7.617 -2.731 1.00 0.00 O ATOM 541 OE2 GLU A 37 -2.324 8.149 -0.889 1.00 0.00 O ATOM 0 H GLU A 37 3.754 6.904 -1.132 1.00 0.00 H new ATOM 0 HA GLU A 37 1.590 7.512 0.859 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.490 7.159 -2.091 1.00 0.00 H new ATOM 0 HB3 GLU A 37 0.365 6.131 -1.225 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.088 8.420 0.153 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.483 9.145 -1.337 1.00 0.00 H new ATOM 548 N PRO A 38 1.053 4.960 1.053 1.00 0.00 N ATOM 549 CA PRO A 38 1.100 3.546 1.487 1.00 0.00 C ATOM 550 C PRO A 38 0.369 2.658 0.475 1.00 0.00 C ATOM 551 O PRO A 38 -0.819 2.430 0.580 1.00 0.00 O ATOM 552 CB PRO A 38 0.386 3.502 2.842 1.00 0.00 C ATOM 553 CG PRO A 38 -0.130 4.925 3.144 1.00 0.00 C ATOM 554 CD PRO A 38 0.329 5.837 2.000 1.00 0.00 C ATOM 0 HA PRO A 38 2.125 3.181 1.560 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.441 2.792 2.816 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.068 3.168 3.624 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.217 4.929 3.224 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.261 5.280 4.097 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.522 6.317 1.517 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.976 6.633 2.369 1.00 0.00 H new ATOM 562 N HIS A 39 1.072 2.155 -0.502 1.00 0.00 N ATOM 563 CA HIS A 39 0.423 1.281 -1.517 1.00 0.00 C ATOM 564 C HIS A 39 1.484 0.787 -2.504 1.00 0.00 C ATOM 565 O HIS A 39 1.412 -0.315 -3.011 1.00 0.00 O ATOM 566 CB HIS A 39 -0.651 2.077 -2.263 1.00 0.00 C ATOM 567 CG HIS A 39 -0.010 3.224 -2.994 1.00 0.00 C ATOM 568 ND1 HIS A 39 0.854 3.257 -4.055 1.00 0.00 N flip ATOM 569 CD2 HIS A 39 -0.241 4.547 -2.652 1.00 0.00 C flip ATOM 570 CE1 HIS A 39 1.159 4.576 -4.374 1.00 0.00 C flip ATOM 571 NE2 HIS A 39 0.473 5.313 -3.498 1.00 0.00 N flip ATOM 0 H HIS A 39 2.070 2.312 -0.641 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.043 0.426 -1.027 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.174 1.430 -2.967 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.395 2.451 -1.560 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.877 4.899 -1.853 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.810 4.928 -5.161 1.00 0.00 H new ATOM 0 HE2 HIS A 39 0.488 6.333 -3.473 1.00 0.00 H new ATOM 579 N ARG A 40 2.474 1.594 -2.768 1.00 0.00 N ATOM 580 CA ARG A 40 3.555 1.181 -3.708 1.00 0.00 C ATOM 581 C ARG A 40 4.898 1.339 -3.001 1.00 0.00 C ATOM 582 O ARG A 40 5.043 2.155 -2.111 1.00 0.00 O ATOM 583 CB ARG A 40 3.528 2.077 -4.948 1.00 0.00 C ATOM 584 CG ARG A 40 4.793 1.858 -5.778 1.00 0.00 C ATOM 585 CD ARG A 40 4.445 1.940 -7.265 1.00 0.00 C ATOM 586 NE ARG A 40 3.489 3.064 -7.493 1.00 0.00 N ATOM 587 CZ ARG A 40 3.259 3.490 -8.705 1.00 0.00 C ATOM 588 NH1 ARG A 40 4.256 3.747 -9.507 1.00 0.00 N ATOM 589 NH2 ARG A 40 2.032 3.657 -9.115 1.00 0.00 N ATOM 0 H ARG A 40 2.582 2.527 -2.371 1.00 0.00 H new ATOM 0 HA ARG A 40 3.408 0.145 -4.012 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.646 1.855 -5.549 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.455 3.123 -4.650 1.00 0.00 H new ATOM 0 HG2 ARG A 40 5.541 2.610 -5.526 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.228 0.886 -5.548 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.350 2.094 -7.853 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.004 1.001 -7.598 1.00 0.00 H new ATOM 0 HE ARG A 40 3.015 3.499 -6.701 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.215 3.615 -9.187 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.076 4.080 -10.454 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.253 3.455 -8.488 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.852 3.990 -10.062 1.00 0.00 H new ATOM 603 N CYS A 41 5.881 0.572 -3.373 1.00 0.00 N ATOM 604 CA CYS A 41 7.198 0.702 -2.694 1.00 0.00 C ATOM 605 C CYS A 41 8.327 0.494 -3.703 1.00 0.00 C ATOM 606 O CYS A 41 8.098 0.244 -4.869 1.00 0.00 O ATOM 607 CB CYS A 41 7.313 -0.345 -1.581 1.00 0.00 C ATOM 608 SG CYS A 41 5.685 -0.650 -0.847 1.00 0.00 S ATOM 0 H CYS A 41 5.832 -0.132 -4.109 1.00 0.00 H new ATOM 0 HA CYS A 41 7.277 1.701 -2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 41 7.719 -1.273 -1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 41 8.007 0.001 -0.815 1.00 0.00 H new ATOM 613 N GLN A 42 9.548 0.594 -3.254 1.00 0.00 N ATOM 614 CA GLN A 42 10.705 0.403 -4.171 1.00 0.00 C ATOM 615 C GLN A 42 11.806 -0.352 -3.426 1.00 0.00 C ATOM 616 O GLN A 42 12.980 -0.130 -3.646 1.00 0.00 O ATOM 617 CB GLN A 42 11.233 1.767 -4.618 1.00 0.00 C ATOM 618 CG GLN A 42 11.561 2.615 -3.387 1.00 0.00 C ATOM 619 CD GLN A 42 12.645 3.634 -3.740 1.00 0.00 C ATOM 620 OE1 GLN A 42 13.458 3.397 -4.611 1.00 0.00 O ATOM 621 NE2 GLN A 42 12.693 4.768 -3.094 1.00 0.00 N ATOM 0 H GLN A 42 9.794 0.801 -2.286 1.00 0.00 H new ATOM 0 HA GLN A 42 10.394 -0.166 -5.047 1.00 0.00 H new ATOM 0 HB2 GLN A 42 12.124 1.640 -5.233 1.00 0.00 H new ATOM 0 HB3 GLN A 42 10.489 2.273 -5.234 1.00 0.00 H new ATOM 0 HG2 GLN A 42 10.665 3.128 -3.037 1.00 0.00 H new ATOM 0 HG3 GLN A 42 11.900 1.975 -2.572 1.00 0.00 H new ATOM 0 HE21 GLN A 42 12.011 4.968 -2.363 1.00 0.00 H new ATOM 0 HE22 GLN A 42 13.413 5.454 -3.321 1.00 0.00 H new ATOM 630 N MET A 43 11.428 -1.237 -2.540 1.00 0.00 N ATOM 631 CA MET A 43 12.437 -2.015 -1.760 1.00 0.00 C ATOM 632 C MET A 43 13.610 -1.109 -1.384 1.00 0.00 C ATOM 633 O MET A 43 14.692 -1.221 -1.924 1.00 0.00 O ATOM 634 CB MET A 43 12.944 -3.196 -2.595 1.00 0.00 C ATOM 635 CG MET A 43 13.002 -2.802 -4.072 1.00 0.00 C ATOM 636 SD MET A 43 13.517 -4.230 -5.055 1.00 0.00 S ATOM 637 CE MET A 43 15.270 -3.799 -5.167 1.00 0.00 C ATOM 0 H MET A 43 10.456 -1.456 -2.322 1.00 0.00 H new ATOM 0 HA MET A 43 11.969 -2.394 -0.851 1.00 0.00 H new ATOM 0 HB2 MET A 43 13.933 -3.498 -2.251 1.00 0.00 H new ATOM 0 HB3 MET A 43 12.285 -4.055 -2.464 1.00 0.00 H new ATOM 0 HG2 MET A 43 12.025 -2.451 -4.405 1.00 0.00 H new ATOM 0 HG3 MET A 43 13.702 -1.978 -4.213 1.00 0.00 H new ATOM 0 HE1 MET A 43 15.796 -4.560 -5.744 1.00 0.00 H new ATOM 0 HE2 MET A 43 15.376 -2.832 -5.659 1.00 0.00 H new ATOM 0 HE3 MET A 43 15.696 -3.745 -4.165 1.00 0.00 H new ATOM 647 N PHE A 44 13.403 -0.214 -0.458 1.00 0.00 N ATOM 648 CA PHE A 44 14.505 0.700 -0.046 1.00 0.00 C ATOM 649 C PHE A 44 15.211 1.238 -1.291 1.00 0.00 C ATOM 650 O PHE A 44 14.601 1.223 -2.347 1.00 0.00 O ATOM 651 CB PHE A 44 15.508 -0.069 0.816 1.00 0.00 C ATOM 652 CG PHE A 44 15.487 0.475 2.224 1.00 0.00 C ATOM 653 CD1 PHE A 44 15.880 1.796 2.470 1.00 0.00 C ATOM 654 CD2 PHE A 44 15.077 -0.342 3.284 1.00 0.00 C ATOM 655 CE1 PHE A 44 15.863 2.300 3.776 1.00 0.00 C ATOM 656 CE2 PHE A 44 15.059 0.162 4.591 1.00 0.00 C ATOM 657 CZ PHE A 44 15.452 1.483 4.837 1.00 0.00 C ATOM 658 OXT PHE A 44 16.351 1.653 -1.168 1.00 0.00 O ATOM 0 H PHE A 44 12.519 -0.076 0.031 1.00 0.00 H new ATOM 0 HA PHE A 44 14.094 1.531 0.527 1.00 0.00 H new ATOM 0 HB2 PHE A 44 15.260 -1.130 0.822 1.00 0.00 H new ATOM 0 HB3 PHE A 44 16.509 0.022 0.395 1.00 0.00 H new ATOM 0 HD1 PHE A 44 16.196 2.426 1.652 1.00 0.00 H new ATOM 0 HD2 PHE A 44 14.774 -1.361 3.094 1.00 0.00 H new ATOM 0 HE1 PHE A 44 16.167 3.319 3.965 1.00 0.00 H new ATOM 0 HE2 PHE A 44 14.742 -0.468 5.409 1.00 0.00 H new ATOM 0 HZ PHE A 44 15.438 1.872 5.844 1.00 0.00 H new TER 668 PHE A 44