USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 289 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 15:sc= 0.132! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl -102:sc= -0.253 (180deg=-4.28!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc=-0.00161 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.209 USER MOD Single : A 32 THR OG1 : rot 31:sc= 0.0312 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.584 -6.893 4.242 1.00 0.00 N ATOM 2 CA GLY A 1 7.729 -7.768 5.025 1.00 0.00 C ATOM 3 C GLY A 1 6.293 -7.285 5.069 1.00 0.00 C ATOM 4 O GLY A 1 5.504 -7.576 4.169 1.00 0.00 O ATOM 0 H1 GLY A 1 9.555 -7.265 4.242 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.231 -6.846 3.265 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.579 -5.940 4.658 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.759 -8.773 4.603 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.118 -7.837 6.041 1.00 0.00 H new ATOM 8 N SER A 2 5.950 -6.545 6.119 1.00 0.00 N ATOM 9 CA SER A 2 4.597 -6.025 6.279 1.00 0.00 C ATOM 10 C SER A 2 4.283 -4.987 5.207 1.00 0.00 C ATOM 11 O SER A 2 3.201 -4.991 4.621 1.00 0.00 O ATOM 12 CB SER A 2 4.427 -5.407 7.668 1.00 0.00 C ATOM 13 OG SER A 2 4.348 -6.411 8.666 1.00 0.00 O ATOM 0 H SER A 2 6.591 -6.292 6.871 1.00 0.00 H new ATOM 0 HA SER A 2 3.900 -6.856 6.170 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.266 -4.744 7.880 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.525 -4.796 7.690 1.00 0.00 H new ATOM 0 HG SER A 2 4.241 -5.991 9.545 1.00 0.00 H new ATOM 19 N SER A 3 5.239 -4.097 4.955 1.00 0.00 N ATOM 20 CA SER A 3 5.064 -3.050 3.956 1.00 0.00 C ATOM 21 C SER A 3 4.983 -3.646 2.553 1.00 0.00 C ATOM 22 O SER A 3 5.867 -4.387 2.130 1.00 0.00 O ATOM 23 CB SER A 3 6.217 -2.048 4.030 1.00 0.00 C ATOM 24 OG SER A 3 7.395 -2.580 3.449 1.00 0.00 O ATOM 0 H SER A 3 6.142 -4.081 5.429 1.00 0.00 H new ATOM 0 HA SER A 3 4.128 -2.533 4.167 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.937 -1.129 3.515 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.408 -1.785 5.070 1.00 0.00 H new ATOM 0 HG SER A 3 7.168 -3.366 2.910 1.00 0.00 H new ATOM 30 N GLY A 4 3.912 -3.313 1.838 1.00 0.00 N ATOM 31 CA GLY A 4 3.734 -3.824 0.490 1.00 0.00 C ATOM 32 C GLY A 4 2.791 -5.009 0.439 1.00 0.00 C ATOM 33 O GLY A 4 3.158 -6.082 -0.038 1.00 0.00 O ATOM 0 H GLY A 4 3.166 -2.700 2.167 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.349 -3.029 -0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.703 -4.117 0.085 1.00 0.00 H new ATOM 37 N SER A 5 1.573 -4.817 0.935 1.00 0.00 N ATOM 38 CA SER A 5 0.575 -5.881 0.950 1.00 0.00 C ATOM 39 C SER A 5 -0.015 -6.091 -0.441 1.00 0.00 C ATOM 40 O SER A 5 0.040 -7.191 -0.992 1.00 0.00 O ATOM 41 CB SER A 5 -0.539 -5.552 1.945 1.00 0.00 C ATOM 42 OG SER A 5 -1.516 -6.577 1.973 1.00 0.00 O ATOM 0 H SER A 5 1.253 -3.934 1.332 1.00 0.00 H new ATOM 0 HA SER A 5 1.067 -6.803 1.260 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.115 -5.422 2.941 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.007 -4.606 1.672 1.00 0.00 H new ATOM 0 HG SER A 5 -2.216 -6.344 2.618 1.00 0.00 H new ATOM 48 N SER A 6 -0.578 -5.027 -1.005 1.00 0.00 N ATOM 49 CA SER A 6 -1.183 -5.095 -2.331 1.00 0.00 C ATOM 50 C SER A 6 -0.118 -5.299 -3.403 1.00 0.00 C ATOM 51 O SER A 6 -0.254 -6.159 -4.273 1.00 0.00 O ATOM 52 CB SER A 6 -1.975 -3.818 -2.618 1.00 0.00 C ATOM 53 OG SER A 6 -3.288 -3.902 -2.091 1.00 0.00 O ATOM 0 H SER A 6 -0.628 -4.108 -0.565 1.00 0.00 H new ATOM 0 HA SER A 6 -1.862 -5.947 -2.352 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.460 -2.961 -2.183 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.022 -3.650 -3.694 1.00 0.00 H new ATOM 0 HG SER A 6 -3.773 -3.073 -2.286 1.00 0.00 H new ATOM 59 N GLY A 7 0.943 -4.501 -3.334 1.00 0.00 N ATOM 60 CA GLY A 7 2.017 -4.609 -4.305 1.00 0.00 C ATOM 61 C GLY A 7 2.848 -3.344 -4.392 1.00 0.00 C ATOM 62 O GLY A 7 3.166 -2.875 -5.486 1.00 0.00 O ATOM 0 H GLY A 7 1.078 -3.782 -2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.662 -5.446 -4.038 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.596 -4.832 -5.285 1.00 0.00 H new ATOM 66 N LEU A 8 3.201 -2.790 -3.238 1.00 0.00 N ATOM 67 CA LEU A 8 4.001 -1.571 -3.187 1.00 0.00 C ATOM 68 C LEU A 8 5.469 -1.892 -2.928 1.00 0.00 C ATOM 69 O LEU A 8 5.812 -2.936 -2.373 1.00 0.00 O ATOM 70 CB LEU A 8 3.471 -0.635 -2.100 1.00 0.00 C ATOM 71 CG LEU A 8 2.229 0.180 -2.461 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.533 0.678 -1.204 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.601 1.346 -3.365 1.00 0.00 C ATOM 0 H LEU A 8 2.946 -3.165 -2.324 1.00 0.00 H new ATOM 0 HA LEU A 8 3.923 -1.075 -4.154 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.246 -1.230 -1.215 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.267 0.057 -1.825 1.00 0.00 H new ATOM 0 HG LEU A 8 1.538 -0.467 -3.002 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.651 1.256 -1.481 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.232 -0.173 -0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.216 1.309 -0.635 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.705 1.915 -3.612 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.312 1.993 -2.851 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.054 0.966 -4.281 1.00 0.00 H new ATOM 85 N PRO A 9 6.358 -0.974 -3.337 1.00 0.00 N ATOM 86 CA PRO A 9 7.803 -1.136 -3.156 1.00 0.00 C ATOM 87 C PRO A 9 8.220 -1.032 -1.693 1.00 0.00 C ATOM 88 O PRO A 9 7.392 -0.772 -0.820 1.00 0.00 O ATOM 89 CB PRO A 9 8.394 0.022 -3.964 1.00 0.00 C ATOM 90 CG PRO A 9 7.318 1.052 -3.993 1.00 0.00 C ATOM 91 CD PRO A 9 6.019 0.294 -4.005 1.00 0.00 C ATOM 0 HA PRO A 9 8.146 -2.119 -3.480 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.300 0.409 -3.497 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.665 -0.296 -4.971 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.380 1.706 -3.123 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.408 1.686 -4.875 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.235 0.832 -3.472 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.659 0.130 -5.021 1.00 0.00 H new ATOM 99 N GLU A 10 9.508 -1.234 -1.433 1.00 0.00 N ATOM 100 CA GLU A 10 10.033 -1.162 -0.075 1.00 0.00 C ATOM 101 C GLU A 10 10.121 0.286 0.399 1.00 0.00 C ATOM 102 O GLU A 10 10.674 1.143 -0.289 1.00 0.00 O ATOM 103 CB GLU A 10 11.414 -1.819 -0.003 1.00 0.00 C ATOM 104 CG GLU A 10 11.363 -3.315 0.255 1.00 0.00 C ATOM 105 CD GLU A 10 11.142 -3.649 1.717 1.00 0.00 C ATOM 106 OE1 GLU A 10 11.886 -3.116 2.567 1.00 0.00 O ATOM 107 OE2 GLU A 10 10.225 -4.444 2.012 1.00 0.00 O ATOM 0 H GLU A 10 10.206 -1.449 -2.145 1.00 0.00 H new ATOM 0 HA GLU A 10 9.348 -1.699 0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.942 -1.638 -0.939 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.993 -1.342 0.788 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.562 -3.755 -0.339 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.295 -3.769 -0.080 1.00 0.00 H new ATOM 114 N GLY A 11 9.570 0.551 1.580 1.00 0.00 N ATOM 115 CA GLY A 11 9.596 1.895 2.126 1.00 0.00 C ATOM 116 C GLY A 11 8.292 2.636 1.904 1.00 0.00 C ATOM 117 O GLY A 11 7.833 3.370 2.779 1.00 0.00 O ATOM 0 H GLY A 11 9.106 -0.141 2.168 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.805 1.846 3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.411 2.455 1.667 1.00 0.00 H new ATOM 121 N TRP A 12 7.696 2.444 0.733 1.00 0.00 N ATOM 122 CA TRP A 12 6.438 3.101 0.400 1.00 0.00 C ATOM 123 C TRP A 12 5.286 2.514 1.207 1.00 0.00 C ATOM 124 O TRP A 12 5.133 1.295 1.290 1.00 0.00 O ATOM 125 CB TRP A 12 6.150 2.966 -1.097 1.00 0.00 C ATOM 126 CG TRP A 12 6.954 3.904 -1.944 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.242 3.732 -2.361 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.523 5.162 -2.476 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.639 4.807 -3.119 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.603 5.698 -3.206 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.330 5.887 -2.408 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.522 6.924 -3.861 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.252 7.104 -3.058 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.343 7.612 -3.778 1.00 0.00 C ATOM 0 H TRP A 12 8.064 1.839 -0.001 1.00 0.00 H new ATOM 0 HA TRP A 12 6.531 4.157 0.652 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.354 1.941 -1.408 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.090 3.147 -1.273 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.859 2.876 -2.129 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.557 4.923 -3.548 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.484 5.503 -1.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.361 7.318 -4.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.336 7.673 -3.011 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.250 8.565 -4.277 1.00 0.00 H new ATOM 145 N GLU A 13 4.479 3.387 1.800 1.00 0.00 N ATOM 146 CA GLU A 13 3.340 2.953 2.602 1.00 0.00 C ATOM 147 C GLU A 13 2.029 3.452 2.001 1.00 0.00 C ATOM 148 O GLU A 13 1.994 4.486 1.335 1.00 0.00 O ATOM 149 CB GLU A 13 3.480 3.457 4.040 1.00 0.00 C ATOM 150 CG GLU A 13 2.434 2.891 4.986 1.00 0.00 C ATOM 151 CD GLU A 13 2.225 3.760 6.212 1.00 0.00 C ATOM 152 OE1 GLU A 13 2.135 4.996 6.054 1.00 0.00 O ATOM 153 OE2 GLU A 13 2.153 3.205 7.328 1.00 0.00 O ATOM 0 H GLU A 13 4.592 4.399 1.741 1.00 0.00 H new ATOM 0 HA GLU A 13 3.325 1.863 2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.472 3.199 4.412 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.411 4.545 4.044 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.488 2.785 4.455 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.736 1.892 5.300 1.00 0.00 H new ATOM 160 N MET A 14 0.955 2.709 2.242 1.00 0.00 N ATOM 161 CA MET A 14 -0.359 3.075 1.725 1.00 0.00 C ATOM 162 C MET A 14 -1.304 3.453 2.861 1.00 0.00 C ATOM 163 O MET A 14 -1.409 2.737 3.857 1.00 0.00 O ATOM 164 CB MET A 14 -0.952 1.922 0.914 1.00 0.00 C ATOM 165 CG MET A 14 -2.146 2.326 0.066 1.00 0.00 C ATOM 166 SD MET A 14 -2.421 1.212 -1.326 1.00 0.00 S ATOM 167 CE MET A 14 -2.887 2.376 -2.604 1.00 0.00 C ATOM 0 H MET A 14 0.968 1.850 2.792 1.00 0.00 H new ATOM 0 HA MET A 14 -0.237 3.941 1.074 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.179 1.510 0.265 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.254 1.127 1.596 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.039 2.348 0.690 1.00 0.00 H new ATOM 0 HG3 MET A 14 -1.994 3.338 -0.309 1.00 0.00 H new ATOM 0 HE1 MET A 14 -3.969 2.357 -2.736 1.00 0.00 H new ATOM 0 HE2 MET A 14 -2.574 3.379 -2.314 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.402 2.101 -3.541 1.00 0.00 H new ATOM 177 N ARG A 15 -1.989 4.581 2.706 1.00 0.00 N ATOM 178 CA ARG A 15 -2.924 5.054 3.719 1.00 0.00 C ATOM 179 C ARG A 15 -3.973 5.974 3.104 1.00 0.00 C ATOM 180 O ARG A 15 -3.850 6.391 1.953 1.00 0.00 O ATOM 181 CB ARG A 15 -2.174 5.789 4.831 1.00 0.00 C ATOM 182 CG ARG A 15 -1.144 4.928 5.544 1.00 0.00 C ATOM 183 CD ARG A 15 -0.768 5.513 6.896 1.00 0.00 C ATOM 184 NE ARG A 15 -0.246 4.497 7.807 1.00 0.00 N ATOM 185 CZ ARG A 15 -1.010 3.608 8.431 1.00 0.00 C ATOM 186 NH1 ARG A 15 -2.323 3.609 8.243 1.00 0.00 N ATOM 187 NH2 ARG A 15 -0.462 2.714 9.243 1.00 0.00 N ATOM 0 H ARG A 15 -1.914 5.185 1.887 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.431 4.187 4.143 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.675 6.660 4.407 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.894 6.158 5.561 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.541 3.922 5.679 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.252 4.838 4.924 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.020 6.294 6.758 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.643 5.985 7.343 1.00 0.00 H new ATOM 0 HE ARG A 15 0.760 4.469 7.973 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.748 4.294 7.618 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.908 2.925 8.724 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.548 2.709 9.389 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.050 2.032 9.722 1.00 0.00 H new ATOM 201 N PHE A 16 -5.007 6.286 3.880 1.00 0.00 N ATOM 202 CA PHE A 16 -6.079 7.157 3.411 1.00 0.00 C ATOM 203 C PHE A 16 -6.407 8.224 4.451 1.00 0.00 C ATOM 204 O PHE A 16 -6.471 7.942 5.648 1.00 0.00 O ATOM 205 CB PHE A 16 -7.330 6.334 3.094 1.00 0.00 C ATOM 206 CG PHE A 16 -7.192 5.481 1.866 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.409 4.337 1.885 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.844 5.822 0.692 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.280 3.551 0.756 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.719 5.039 -0.439 1.00 0.00 C ATOM 211 CZ PHE A 16 -6.936 3.902 -0.407 1.00 0.00 C ATOM 0 H PHE A 16 -5.125 5.949 4.835 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.740 7.654 2.502 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.560 5.695 3.946 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.176 7.009 2.964 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.894 4.057 2.792 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.457 6.710 0.661 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.666 2.663 0.783 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.233 5.316 -1.348 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.837 3.288 -1.290 1.00 0.00 H new ATOM 221 N THR A 17 -6.615 9.452 3.986 1.00 0.00 N ATOM 222 CA THR A 17 -6.935 10.562 4.873 1.00 0.00 C ATOM 223 C THR A 17 -8.355 10.440 5.415 1.00 0.00 C ATOM 224 O THR A 17 -9.103 9.544 5.028 1.00 0.00 O ATOM 225 CB THR A 17 -6.786 11.916 4.155 1.00 0.00 C ATOM 226 OG1 THR A 17 -7.974 12.209 3.410 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.587 11.905 3.220 1.00 0.00 C ATOM 0 H THR A 17 -6.567 9.702 2.998 1.00 0.00 H new ATOM 0 HA THR A 17 -6.228 10.519 5.701 1.00 0.00 H new ATOM 0 HB THR A 17 -6.631 12.686 4.910 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.872 13.072 2.958 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.503 12.872 2.725 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.680 11.711 3.793 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.717 11.124 2.471 1.00 0.00 H new ATOM 235 N VAL A 18 -8.720 11.349 6.315 1.00 0.00 N ATOM 236 CA VAL A 18 -10.051 11.344 6.910 1.00 0.00 C ATOM 237 C VAL A 18 -11.119 11.043 5.864 1.00 0.00 C ATOM 238 O VAL A 18 -11.827 10.040 5.956 1.00 0.00 O ATOM 239 CB VAL A 18 -10.370 12.694 7.580 1.00 0.00 C ATOM 240 CG1 VAL A 18 -11.772 12.679 8.168 1.00 0.00 C ATOM 241 CG2 VAL A 18 -9.337 13.014 8.651 1.00 0.00 C ATOM 0 H VAL A 18 -8.112 12.098 6.647 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.057 10.560 7.667 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.328 13.476 6.822 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.980 13.641 8.637 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -12.497 12.498 7.375 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -11.845 11.888 8.914 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.577 13.971 9.114 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.345 12.231 9.410 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.347 13.069 8.197 1.00 0.00 H new ATOM 251 N ASP A 19 -11.228 11.918 4.870 1.00 0.00 N ATOM 252 CA ASP A 19 -12.209 11.745 3.805 1.00 0.00 C ATOM 253 C ASP A 19 -12.047 10.386 3.132 1.00 0.00 C ATOM 254 O ASP A 19 -12.999 9.840 2.576 1.00 0.00 O ATOM 255 CB ASP A 19 -12.069 12.861 2.768 1.00 0.00 C ATOM 256 CG ASP A 19 -12.544 12.436 1.393 1.00 0.00 C ATOM 257 OD1 ASP A 19 -11.819 11.668 0.727 1.00 0.00 O ATOM 258 OD2 ASP A 19 -13.639 12.872 0.981 1.00 0.00 O ATOM 0 H ASP A 19 -10.650 12.753 4.780 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.203 11.794 4.249 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -12.641 13.730 3.094 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.025 13.170 2.709 1.00 0.00 H new ATOM 263 N GLY A 20 -10.835 9.844 3.187 1.00 0.00 N ATOM 264 CA GLY A 20 -10.569 8.554 2.578 1.00 0.00 C ATOM 265 C GLY A 20 -10.006 8.679 1.177 1.00 0.00 C ATOM 266 O GLY A 20 -10.582 8.160 0.220 1.00 0.00 O ATOM 0 H GLY A 20 -10.031 10.276 3.643 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -9.866 8.000 3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.491 7.974 2.545 1.00 0.00 H new ATOM 270 N ILE A 21 -8.877 9.369 1.055 1.00 0.00 N ATOM 271 CA ILE A 21 -8.236 9.561 -0.240 1.00 0.00 C ATOM 272 C ILE A 21 -7.035 8.634 -0.402 1.00 0.00 C ATOM 273 O ILE A 21 -6.243 8.438 0.519 1.00 0.00 O ATOM 274 CB ILE A 21 -7.774 11.018 -0.430 1.00 0.00 C ATOM 275 CG1 ILE A 21 -8.970 11.970 -0.345 1.00 0.00 C ATOM 276 CG2 ILE A 21 -7.059 11.178 -1.763 1.00 0.00 C ATOM 277 CD1 ILE A 21 -9.910 11.867 -1.525 1.00 0.00 C ATOM 0 H ILE A 21 -8.387 9.804 1.837 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.981 9.323 -0.999 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.075 11.268 0.368 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.525 11.763 0.570 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -8.604 12.994 -0.271 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.739 12.213 -1.882 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.188 10.523 -1.790 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.737 10.912 -2.574 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -10.733 12.570 -1.397 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -9.370 12.104 -2.442 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -10.305 10.853 -1.588 1.00 0.00 H new ATOM 289 N PRO A 22 -6.894 8.052 -1.601 1.00 0.00 N ATOM 290 CA PRO A 22 -5.791 7.138 -1.913 1.00 0.00 C ATOM 291 C PRO A 22 -4.449 7.857 -1.997 1.00 0.00 C ATOM 292 O PRO A 22 -4.127 8.473 -3.012 1.00 0.00 O ATOM 293 CB PRO A 22 -6.179 6.568 -3.280 1.00 0.00 C ATOM 294 CG PRO A 22 -7.057 7.606 -3.889 1.00 0.00 C ATOM 295 CD PRO A 22 -7.802 8.239 -2.746 1.00 0.00 C ATOM 0 HA PRO A 22 -5.659 6.379 -1.141 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.299 6.383 -3.896 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.702 5.617 -3.178 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.468 8.347 -4.430 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.747 7.162 -4.607 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.002 9.294 -2.932 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.765 7.757 -2.578 1.00 0.00 H new ATOM 303 N TYR A 23 -3.671 7.772 -0.924 1.00 0.00 N ATOM 304 CA TYR A 23 -2.365 8.417 -0.875 1.00 0.00 C ATOM 305 C TYR A 23 -1.320 7.485 -0.269 1.00 0.00 C ATOM 306 O TYR A 23 -1.656 6.498 0.387 1.00 0.00 O ATOM 307 CB TYR A 23 -2.440 9.711 -0.064 1.00 0.00 C ATOM 308 CG TYR A 23 -2.287 9.504 1.425 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.299 8.915 2.173 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.128 9.895 2.085 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.163 8.724 3.534 1.00 0.00 C ATOM 312 CE2 TYR A 23 -0.983 9.706 3.446 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.003 9.121 4.166 1.00 0.00 C ATOM 314 OH TYR A 23 -1.864 8.930 5.522 1.00 0.00 O ATOM 0 H TYR A 23 -3.922 7.263 -0.077 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.068 8.654 -1.897 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.662 10.391 -0.409 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.397 10.196 -0.258 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.208 8.601 1.681 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.327 10.354 1.525 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.961 8.266 4.100 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.075 10.015 3.943 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.989 9.263 5.811 1.00 0.00 H new ATOM 324 N PHE A 24 -0.049 7.805 -0.493 1.00 0.00 N ATOM 325 CA PHE A 24 1.046 6.998 0.031 1.00 0.00 C ATOM 326 C PHE A 24 1.920 7.816 0.978 1.00 0.00 C ATOM 327 O PHE A 24 1.876 9.045 0.975 1.00 0.00 O ATOM 328 CB PHE A 24 1.895 6.447 -1.117 1.00 0.00 C ATOM 329 CG PHE A 24 1.100 5.680 -2.135 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.478 6.336 -3.185 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.977 4.303 -2.042 1.00 0.00 C ATOM 332 CE1 PHE A 24 -0.254 5.634 -4.123 1.00 0.00 C ATOM 333 CE2 PHE A 24 0.246 3.594 -2.978 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.369 4.261 -4.020 1.00 0.00 C ATOM 0 H PHE A 24 0.247 8.617 -1.034 1.00 0.00 H new ATOM 0 HA PHE A 24 0.617 6.166 0.589 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.403 7.274 -1.612 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.669 5.798 -0.707 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.566 7.409 -3.271 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.457 3.778 -1.230 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.736 6.158 -4.936 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.156 2.521 -2.894 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.939 3.710 -4.753 1.00 0.00 H new ATOM 344 N VAL A 25 2.714 7.122 1.788 1.00 0.00 N ATOM 345 CA VAL A 25 3.600 7.782 2.740 1.00 0.00 C ATOM 346 C VAL A 25 4.996 7.170 2.708 1.00 0.00 C ATOM 347 O VAL A 25 5.152 5.950 2.783 1.00 0.00 O ATOM 348 CB VAL A 25 3.045 7.696 4.175 1.00 0.00 C ATOM 349 CG1 VAL A 25 3.953 8.439 5.143 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.627 8.244 4.231 1.00 0.00 C ATOM 0 H VAL A 25 2.762 6.103 1.804 1.00 0.00 H new ATOM 0 HA VAL A 25 3.660 8.829 2.444 1.00 0.00 H new ATOM 0 HB VAL A 25 3.016 6.648 4.474 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.546 8.368 6.152 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.948 7.995 5.122 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.017 9.487 4.851 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.251 8.176 5.252 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.627 9.287 3.913 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.986 7.663 3.568 1.00 0.00 H new ATOM 360 N ASP A 26 6.007 8.023 2.598 1.00 0.00 N ATOM 361 CA ASP A 26 7.392 7.567 2.558 1.00 0.00 C ATOM 362 C ASP A 26 8.039 7.673 3.935 1.00 0.00 C ATOM 363 O ASP A 26 8.075 8.749 4.535 1.00 0.00 O ATOM 364 CB ASP A 26 8.191 8.382 1.541 1.00 0.00 C ATOM 365 CG ASP A 26 9.373 7.614 0.982 1.00 0.00 C ATOM 366 OD1 ASP A 26 10.061 6.929 1.768 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.608 7.697 -0.242 1.00 0.00 O ATOM 0 H ASP A 26 5.894 9.035 2.535 1.00 0.00 H new ATOM 0 HA ASP A 26 7.395 6.520 2.255 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.535 8.679 0.723 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.547 9.298 2.013 1.00 0.00 H new ATOM 372 N HIS A 27 8.549 6.551 4.432 1.00 0.00 N ATOM 373 CA HIS A 27 9.194 6.518 5.740 1.00 0.00 C ATOM 374 C HIS A 27 10.617 7.061 5.657 1.00 0.00 C ATOM 375 O HIS A 27 11.054 7.819 6.523 1.00 0.00 O ATOM 376 CB HIS A 27 9.212 5.091 6.287 1.00 0.00 C ATOM 377 CG HIS A 27 7.867 4.601 6.727 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.315 4.913 7.952 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.961 3.817 6.096 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.129 4.342 8.056 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.889 3.672 6.943 1.00 0.00 N ATOM 0 H HIS A 27 8.528 5.653 3.949 1.00 0.00 H new ATOM 0 HA HIS A 27 8.621 7.151 6.417 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.600 4.421 5.520 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.901 5.043 7.130 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.062 3.386 5.111 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.467 4.411 8.907 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.045 3.134 6.745 1.00 0.00 H new ATOM 389 N ASN A 28 11.335 6.669 4.609 1.00 0.00 N ATOM 390 CA ASN A 28 12.710 7.117 4.414 1.00 0.00 C ATOM 391 C ASN A 28 12.754 8.602 4.070 1.00 0.00 C ATOM 392 O ASN A 28 13.496 9.369 4.684 1.00 0.00 O ATOM 393 CB ASN A 28 13.379 6.303 3.304 1.00 0.00 C ATOM 394 CG ASN A 28 13.543 4.843 3.676 1.00 0.00 C ATOM 395 OD1 ASN A 28 14.187 4.512 4.672 1.00 0.00 O ATOM 396 ND2 ASN A 28 12.960 3.959 2.874 1.00 0.00 N ATOM 0 H ASN A 28 10.988 6.043 3.882 1.00 0.00 H new ATOM 0 HA ASN A 28 13.253 6.963 5.346 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.785 6.378 2.393 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.357 6.731 3.083 1.00 0.00 H new ATOM 0 HD21 ASN A 28 13.037 2.962 3.073 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.436 4.278 2.059 1.00 0.00 H new ATOM 403 N ARG A 29 11.957 9.000 3.085 1.00 0.00 N ATOM 404 CA ARG A 29 11.905 10.393 2.659 1.00 0.00 C ATOM 405 C ARG A 29 11.052 11.223 3.614 1.00 0.00 C ATOM 406 O ARG A 29 11.154 12.450 3.646 1.00 0.00 O ATOM 407 CB ARG A 29 11.345 10.494 1.239 1.00 0.00 C ATOM 408 CG ARG A 29 12.409 10.411 0.158 1.00 0.00 C ATOM 409 CD ARG A 29 13.235 11.687 0.089 1.00 0.00 C ATOM 410 NE ARG A 29 14.512 11.477 -0.588 1.00 0.00 N ATOM 411 CZ ARG A 29 15.576 10.941 -0.001 1.00 0.00 C ATOM 412 NH1 ARG A 29 15.517 10.563 1.268 1.00 0.00 N ATOM 413 NH2 ARG A 29 16.702 10.783 -0.684 1.00 0.00 N ATOM 0 H ARG A 29 11.338 8.377 2.566 1.00 0.00 H new ATOM 0 HA ARG A 29 12.921 10.788 2.671 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.620 9.695 1.086 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.807 11.436 1.136 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.064 9.563 0.355 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.935 10.230 -0.807 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.669 12.457 -0.435 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.416 12.056 1.098 1.00 0.00 H new ATOM 0 HE ARG A 29 14.591 11.757 -1.565 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.653 10.683 1.796 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.336 10.152 1.716 1.00 0.00 H new ATOM 0 HH21 ARG A 29 16.751 11.073 -1.661 1.00 0.00 H new ATOM 0 HH22 ARG A 29 17.519 10.371 -0.233 1.00 0.00 H new ATOM 427 N ARG A 30 10.212 10.546 4.390 1.00 0.00 N ATOM 428 CA ARG A 30 9.341 11.220 5.344 1.00 0.00 C ATOM 429 C ARG A 30 8.508 12.297 4.654 1.00 0.00 C ATOM 430 O ARG A 30 8.246 13.356 5.224 1.00 0.00 O ATOM 431 CB ARG A 30 10.167 11.845 6.470 1.00 0.00 C ATOM 432 CG ARG A 30 10.729 10.827 7.450 1.00 0.00 C ATOM 433 CD ARG A 30 9.658 10.330 8.409 1.00 0.00 C ATOM 434 NE ARG A 30 10.234 9.648 9.565 1.00 0.00 N ATOM 435 CZ ARG A 30 9.507 9.089 10.526 1.00 0.00 C ATOM 436 NH1 ARG A 30 8.183 9.132 10.470 1.00 0.00 N ATOM 437 NH2 ARG A 30 10.104 8.487 11.547 1.00 0.00 N ATOM 0 H ARG A 30 10.117 9.531 4.376 1.00 0.00 H new ATOM 0 HA ARG A 30 8.666 10.477 5.767 1.00 0.00 H new ATOM 0 HB2 ARG A 30 10.991 12.411 6.034 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.545 12.556 7.014 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.148 9.984 6.901 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.546 11.276 8.015 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.055 11.173 8.748 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.988 9.650 7.883 1.00 0.00 H new ATOM 0 HE ARG A 30 11.250 9.598 9.638 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.720 9.595 9.688 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.627 8.702 11.209 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.122 8.453 11.595 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.545 8.058 12.284 1.00 0.00 H new ATOM 451 N THR A 31 8.094 12.018 3.422 1.00 0.00 N ATOM 452 CA THR A 31 7.294 12.961 2.652 1.00 0.00 C ATOM 453 C THR A 31 6.032 12.298 2.111 1.00 0.00 C ATOM 454 O THR A 31 5.912 11.072 2.113 1.00 0.00 O ATOM 455 CB THR A 31 8.094 13.550 1.475 1.00 0.00 C ATOM 456 OG1 THR A 31 7.330 14.571 0.825 1.00 0.00 O ATOM 457 CG2 THR A 31 8.459 12.466 0.472 1.00 0.00 C ATOM 0 H THR A 31 8.300 11.145 2.936 1.00 0.00 H new ATOM 0 HA THR A 31 7.017 13.767 3.332 1.00 0.00 H new ATOM 0 HB THR A 31 9.014 13.982 1.870 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.847 14.941 0.079 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.023 12.906 -0.350 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.066 11.706 0.963 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.549 12.009 0.083 1.00 0.00 H new ATOM 465 N THR A 32 5.092 13.115 1.646 1.00 0.00 N ATOM 466 CA THR A 32 3.838 12.608 1.102 1.00 0.00 C ATOM 467 C THR A 32 3.571 13.177 -0.285 1.00 0.00 C ATOM 468 O THR A 32 3.625 14.390 -0.492 1.00 0.00 O ATOM 469 CB THR A 32 2.649 12.945 2.022 1.00 0.00 C ATOM 470 OG1 THR A 32 2.713 14.319 2.420 1.00 0.00 O ATOM 471 CG2 THR A 32 2.648 12.054 3.255 1.00 0.00 C ATOM 0 H THR A 32 5.176 14.132 1.635 1.00 0.00 H new ATOM 0 HA THR A 32 3.938 11.525 1.034 1.00 0.00 H new ATOM 0 HB THR A 32 1.727 12.770 1.467 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.127 14.847 1.706 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.799 12.311 3.889 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.570 11.011 2.950 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.574 12.201 3.811 1.00 0.00 H new ATOM 479 N THR A 33 3.282 12.295 -1.237 1.00 0.00 N ATOM 480 CA THR A 33 3.006 12.711 -2.606 1.00 0.00 C ATOM 481 C THR A 33 1.717 12.081 -3.123 1.00 0.00 C ATOM 482 O THR A 33 1.510 10.875 -2.996 1.00 0.00 O ATOM 483 CB THR A 33 4.162 12.333 -3.552 1.00 0.00 C ATOM 484 OG1 THR A 33 3.873 12.779 -4.881 1.00 0.00 O ATOM 485 CG2 THR A 33 4.391 10.829 -3.554 1.00 0.00 C ATOM 0 H THR A 33 3.233 11.288 -1.084 1.00 0.00 H new ATOM 0 HA THR A 33 2.898 13.795 -2.591 1.00 0.00 H new ATOM 0 HB THR A 33 5.069 12.821 -3.195 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.613 12.536 -5.476 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.212 10.587 -4.229 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.640 10.498 -2.546 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.485 10.323 -3.888 1.00 0.00 H new ATOM 493 N TYR A 34 0.854 12.906 -3.705 1.00 0.00 N ATOM 494 CA TYR A 34 -0.416 12.430 -4.240 1.00 0.00 C ATOM 495 C TYR A 34 -0.193 11.360 -5.304 1.00 0.00 C ATOM 496 O TYR A 34 -0.960 10.402 -5.407 1.00 0.00 O ATOM 497 CB TYR A 34 -1.214 13.594 -4.830 1.00 0.00 C ATOM 498 CG TYR A 34 -2.006 14.369 -3.801 1.00 0.00 C ATOM 499 CD1 TYR A 34 -2.914 13.728 -2.969 1.00 0.00 C ATOM 500 CD2 TYR A 34 -1.845 15.742 -3.663 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.641 14.432 -2.028 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.567 16.455 -2.724 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.464 15.795 -1.910 1.00 0.00 C ATOM 504 OH TYR A 34 -4.184 16.499 -0.972 1.00 0.00 O ATOM 0 H TYR A 34 1.011 13.908 -3.818 1.00 0.00 H new ATOM 0 HA TYR A 34 -0.983 11.988 -3.420 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -0.528 14.274 -5.336 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.897 13.208 -5.587 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.055 12.661 -3.059 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.144 16.261 -4.300 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.344 13.918 -1.389 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.430 17.522 -2.628 1.00 0.00 H new ATOM 0 HH TYR A 34 -3.941 17.447 -1.017 1.00 0.00 H new ATOM 514 N ILE A 35 0.862 11.532 -6.094 1.00 0.00 N ATOM 515 CA ILE A 35 1.188 10.581 -7.149 1.00 0.00 C ATOM 516 C ILE A 35 1.418 9.185 -6.580 1.00 0.00 C ATOM 517 O ILE A 35 1.909 9.032 -5.462 1.00 0.00 O ATOM 518 CB ILE A 35 2.441 11.016 -7.932 1.00 0.00 C ATOM 519 CG1 ILE A 35 2.283 12.453 -8.433 1.00 0.00 C ATOM 520 CG2 ILE A 35 2.695 10.068 -9.094 1.00 0.00 C ATOM 521 CD1 ILE A 35 1.268 12.596 -9.547 1.00 0.00 C ATOM 0 H ILE A 35 1.505 12.321 -6.023 1.00 0.00 H new ATOM 0 HA ILE A 35 0.335 10.558 -7.827 1.00 0.00 H new ATOM 0 HB ILE A 35 3.301 10.978 -7.263 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.988 13.090 -7.599 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.249 12.815 -8.784 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.584 10.389 -9.638 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.847 9.058 -8.713 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.836 10.077 -9.765 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.208 13.641 -9.853 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.573 11.986 -10.397 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.291 12.265 -9.194 1.00 0.00 H new ATOM 533 N ASP A 36 1.059 8.169 -7.358 1.00 0.00 N ATOM 534 CA ASP A 36 1.228 6.784 -6.933 1.00 0.00 C ATOM 535 C ASP A 36 2.616 6.269 -7.300 1.00 0.00 C ATOM 536 O ASP A 36 3.136 6.531 -8.384 1.00 0.00 O ATOM 537 CB ASP A 36 0.157 5.898 -7.571 1.00 0.00 C ATOM 538 CG ASP A 36 0.497 4.424 -7.482 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.536 4.018 -8.045 1.00 0.00 O ATOM 540 OD2 ASP A 36 -0.276 3.674 -6.847 1.00 0.00 O ATOM 0 H ASP A 36 0.649 8.279 -8.286 1.00 0.00 H new ATOM 0 HA ASP A 36 1.121 6.747 -5.849 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.799 6.078 -7.079 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.035 6.177 -8.618 1.00 0.00 H new ATOM 545 N PRO A 37 3.233 5.520 -6.374 1.00 0.00 N ATOM 546 CA PRO A 37 4.570 4.953 -6.576 1.00 0.00 C ATOM 547 C PRO A 37 4.576 3.842 -7.621 1.00 0.00 C ATOM 548 O PRO A 37 5.406 3.837 -8.531 1.00 0.00 O ATOM 549 CB PRO A 37 4.930 4.393 -5.198 1.00 0.00 C ATOM 550 CG PRO A 37 3.619 4.117 -4.547 1.00 0.00 C ATOM 551 CD PRO A 37 2.674 5.168 -5.058 1.00 0.00 C ATOM 0 HA PRO A 37 5.276 5.696 -6.947 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.528 3.486 -5.283 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.516 5.108 -4.621 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.262 3.117 -4.796 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.705 4.164 -3.461 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.657 4.786 -5.143 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.636 6.031 -4.394 1.00 0.00 H new ATOM 559 N ARG A 38 3.644 2.904 -7.486 1.00 0.00 N ATOM 560 CA ARG A 38 3.544 1.787 -8.418 1.00 0.00 C ATOM 561 C ARG A 38 3.877 2.233 -9.839 1.00 0.00 C ATOM 562 O ARG A 38 4.880 1.810 -10.415 1.00 0.00 O ATOM 563 CB ARG A 38 2.138 1.187 -8.377 1.00 0.00 C ATOM 564 CG ARG A 38 1.718 0.713 -6.995 1.00 0.00 C ATOM 565 CD ARG A 38 2.093 -0.742 -6.767 1.00 0.00 C ATOM 566 NE ARG A 38 1.162 -1.413 -5.862 1.00 0.00 N ATOM 567 CZ ARG A 38 -0.090 -1.713 -6.187 1.00 0.00 C ATOM 568 NH1 ARG A 38 -0.559 -1.405 -7.389 1.00 0.00 N ATOM 569 NH2 ARG A 38 -0.875 -2.324 -5.310 1.00 0.00 N ATOM 0 H ARG A 38 2.948 2.895 -6.741 1.00 0.00 H new ATOM 0 HA ARG A 38 4.265 1.028 -8.116 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.424 1.932 -8.729 1.00 0.00 H new ATOM 0 HB3 ARG A 38 2.090 0.347 -9.070 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.192 1.335 -6.236 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.641 0.835 -6.879 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.110 -1.266 -7.723 1.00 0.00 H new ATOM 0 HD3 ARG A 38 3.101 -0.796 -6.356 1.00 0.00 H new ATOM 0 HE ARG A 38 1.492 -1.664 -4.930 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.043 -0.936 -8.066 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.521 -1.637 -7.636 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.517 -2.564 -4.385 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -1.837 -2.554 -5.560 1.00 0.00 H new ATOM 583 N THR A 39 3.029 3.090 -10.399 1.00 0.00 N ATOM 584 CA THR A 39 3.230 3.592 -11.752 1.00 0.00 C ATOM 585 C THR A 39 4.354 4.622 -11.794 1.00 0.00 C ATOM 586 O THR A 39 5.045 4.761 -12.802 1.00 0.00 O ATOM 587 CB THR A 39 1.945 4.228 -12.314 1.00 0.00 C ATOM 588 OG1 THR A 39 2.171 4.692 -13.649 1.00 0.00 O ATOM 589 CG2 THR A 39 1.487 5.385 -11.439 1.00 0.00 C ATOM 0 H THR A 39 2.195 3.451 -9.935 1.00 0.00 H new ATOM 0 HA THR A 39 3.501 2.736 -12.369 1.00 0.00 H new ATOM 0 HB THR A 39 1.163 3.468 -12.322 1.00 0.00 H new ATOM 0 HG1 THR A 39 1.349 5.094 -13.999 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.578 5.819 -11.856 1.00 0.00 H new ATOM 0 HG22 THR A 39 1.287 5.022 -10.431 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.268 6.145 -11.403 1.00 0.00 H new ATOM 597 N GLY A 40 4.531 5.343 -10.690 1.00 0.00 N ATOM 598 CA GLY A 40 5.572 6.351 -10.622 1.00 0.00 C ATOM 599 C GLY A 40 6.893 5.789 -10.134 1.00 0.00 C ATOM 600 O GLY A 40 7.832 6.538 -9.865 1.00 0.00 O ATOM 0 H GLY A 40 3.972 5.246 -9.842 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.711 6.792 -11.609 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.254 7.153 -9.956 1.00 0.00 H new TER 604 GLY A 40