USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 287 hydrogens (2 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 ALA N :NH3+ -105:sc= 0.189 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.192 K(o=-0.19,f=-1.8!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc=-0.00798 K(o=-0.008,f=-0.71) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 30 MET CE :methyl -131:sc= 0 (180deg=-0.135) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -20.855 5.775 7.688 1.00 1.00 N ATOM 2 CA ALA A 1 -19.917 5.432 6.598 1.00 1.00 C ATOM 3 C ALA A 1 -18.784 4.556 7.153 1.00 1.00 C ATOM 4 O ALA A 1 -18.570 4.605 8.361 1.00 1.00 O ATOM 5 CB ALA A 1 -19.371 6.706 5.932 1.00 1.00 C ATOM 0 H1 ALA A 1 -21.723 5.211 7.589 1.00 1.00 H new ATOM 0 H2 ALA A 1 -20.411 5.569 8.606 1.00 1.00 H new ATOM 0 H3 ALA A 1 -21.091 6.787 7.637 1.00 1.00 H new ATOM 0 HA ALA A 1 -20.446 4.867 5.830 1.00 1.00 H new ATOM 0 HB1 ALA A 1 -18.683 6.432 5.133 1.00 1.00 H new ATOM 0 HB2 ALA A 1 -20.198 7.283 5.517 1.00 1.00 H new ATOM 0 HB3 ALA A 1 -18.845 7.307 6.674 1.00 1.00 H new ATOM 13 N PRO A 2 -18.097 3.740 6.328 1.00 1.00 N ATOM 14 CA PRO A 2 -17.006 2.871 6.782 1.00 1.00 C ATOM 15 C PRO A 2 -15.712 3.649 7.060 1.00 1.00 C ATOM 16 O PRO A 2 -15.088 3.474 8.105 1.00 1.00 O ATOM 17 CB PRO A 2 -16.810 1.840 5.665 1.00 1.00 C ATOM 18 CG PRO A 2 -17.411 2.475 4.407 1.00 1.00 C ATOM 19 CD PRO A 2 -18.339 3.586 4.902 1.00 1.00 C ATOM 0 HA PRO A 2 -17.257 2.399 7.732 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -15.754 1.613 5.523 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -17.308 0.901 5.906 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -16.630 2.877 3.761 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -17.961 1.738 3.822 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -18.139 4.519 4.374 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -19.382 3.330 4.713 1.00 1.00 H new ATOM 27 N LEU A 3 -15.317 4.519 6.123 1.00 1.00 N ATOM 28 CA LEU A 3 -14.198 5.442 6.266 1.00 1.00 C ATOM 29 C LEU A 3 -14.751 6.816 6.662 1.00 1.00 C ATOM 30 O LEU A 3 -15.286 7.551 5.831 1.00 1.00 O ATOM 31 CB LEU A 3 -13.343 5.460 4.977 1.00 1.00 C ATOM 32 CG LEU A 3 -12.033 4.646 5.049 1.00 1.00 C ATOM 33 CD1 LEU A 3 -11.018 5.276 6.013 1.00 1.00 C ATOM 34 CD2 LEU A 3 -12.255 3.172 5.413 1.00 1.00 C ATOM 0 H LEU A 3 -15.785 4.598 5.220 1.00 1.00 H new ATOM 0 HA LEU A 3 -13.521 5.119 7.057 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -13.946 5.076 4.154 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -13.097 6.494 4.737 1.00 1.00 H new ATOM 0 HG LEU A 3 -11.624 4.674 4.039 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -10.111 4.671 6.033 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -10.774 6.284 5.677 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -11.446 5.321 7.014 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -11.295 2.657 5.447 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -12.736 3.107 6.389 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -12.892 2.704 4.662 1.00 1.00 H new ATOM 46 N GLU A 4 -14.675 7.118 7.961 1.00 1.00 N ATOM 47 CA GLU A 4 -14.916 8.455 8.509 1.00 1.00 C ATOM 48 C GLU A 4 -13.795 9.443 8.139 1.00 1.00 C ATOM 49 O GLU A 4 -14.112 10.465 7.535 1.00 1.00 O ATOM 50 CB GLU A 4 -15.122 8.407 10.039 1.00 1.00 C ATOM 51 CG GLU A 4 -16.588 8.641 10.416 1.00 1.00 C ATOM 52 CD GLU A 4 -16.771 8.796 11.932 1.00 1.00 C ATOM 53 OE1 GLU A 4 -16.496 9.907 12.444 1.00 1.00 O ATOM 54 OE2 GLU A 4 -17.215 7.809 12.559 1.00 1.00 O ATOM 0 H GLU A 4 -14.440 6.427 8.674 1.00 1.00 H new ATOM 0 HA GLU A 4 -15.836 8.821 8.053 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -14.797 7.439 10.421 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -14.498 9.163 10.515 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -16.954 9.536 9.913 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -17.192 7.806 10.061 1.00 1.00 H new ATOM 61 N PRO A 5 -12.512 9.194 8.488 1.00 1.00 N ATOM 62 CA PRO A 5 -11.430 10.104 8.142 1.00 1.00 C ATOM 63 C PRO A 5 -11.099 10.020 6.650 1.00 1.00 C ATOM 64 O PRO A 5 -11.010 8.933 6.078 1.00 1.00 O ATOM 65 CB PRO A 5 -10.239 9.696 9.014 1.00 1.00 C ATOM 66 CG PRO A 5 -10.504 8.244 9.411 1.00 1.00 C ATOM 67 CD PRO A 5 -11.995 8.014 9.170 1.00 1.00 C ATOM 0 HA PRO A 5 -11.705 11.143 8.326 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -9.301 9.788 8.466 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -10.159 10.335 9.893 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -9.901 7.559 8.815 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -10.245 8.070 10.455 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -12.153 7.121 8.565 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -12.517 7.856 10.114 1.00 1.00 H new ATOM 75 N GLU A 6 -10.869 11.181 6.036 1.00 1.00 N ATOM 76 CA GLU A 6 -10.481 11.288 4.633 1.00 1.00 C ATOM 77 C GLU A 6 -8.952 11.393 4.494 1.00 1.00 C ATOM 78 O GLU A 6 -8.249 11.876 5.386 1.00 1.00 O ATOM 79 CB GLU A 6 -11.187 12.499 3.997 1.00 1.00 C ATOM 80 CG GLU A 6 -12.733 12.369 3.958 1.00 1.00 C ATOM 81 CD GLU A 6 -13.503 13.425 4.797 1.00 1.00 C ATOM 82 OE1 GLU A 6 -13.070 14.606 4.803 1.00 1.00 O ATOM 83 OE2 GLU A 6 -14.545 13.071 5.407 1.00 1.00 O ATOM 0 H GLU A 6 -10.948 12.083 6.506 1.00 1.00 H new ATOM 0 HA GLU A 6 -10.791 10.386 4.105 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -10.921 13.397 4.554 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -10.816 12.632 2.981 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -13.062 12.441 2.921 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -13.008 11.375 4.312 1.00 1.00 H new ATOM 90 N TYR A 7 -8.434 10.942 3.348 1.00 1.00 N ATOM 91 CA TYR A 7 -7.011 10.994 3.014 1.00 1.00 C ATOM 92 C TYR A 7 -6.556 12.439 2.700 1.00 1.00 C ATOM 93 O TYR A 7 -7.383 13.270 2.308 1.00 1.00 O ATOM 94 CB TYR A 7 -6.758 10.030 1.839 1.00 1.00 C ATOM 95 CG TYR A 7 -7.052 8.577 2.181 1.00 1.00 C ATOM 96 CD1 TYR A 7 -6.058 7.777 2.781 1.00 1.00 C ATOM 97 CD2 TYR A 7 -8.331 8.033 1.939 1.00 1.00 C ATOM 98 CE1 TYR A 7 -6.341 6.447 3.146 1.00 1.00 C ATOM 99 CE2 TYR A 7 -8.626 6.708 2.317 1.00 1.00 C ATOM 100 CZ TYR A 7 -7.630 5.914 2.929 1.00 1.00 C ATOM 101 OH TYR A 7 -7.908 4.644 3.332 1.00 1.00 O ATOM 0 H TYR A 7 -9.004 10.523 2.614 1.00 1.00 H new ATOM 0 HA TYR A 7 -6.414 10.678 3.869 1.00 1.00 H new ATOM 0 HB2 TYR A 7 -7.376 10.329 0.993 1.00 1.00 H new ATOM 0 HB3 TYR A 7 -5.719 10.119 1.522 1.00 1.00 H new ATOM 0 HD1 TYR A 7 -5.075 8.186 2.961 1.00 1.00 H new ATOM 0 HD2 TYR A 7 -9.089 8.636 1.461 1.00 1.00 H new ATOM 0 HE1 TYR A 7 -5.572 5.834 3.592 1.00 1.00 H new ATOM 0 HE2 TYR A 7 -9.610 6.301 2.140 1.00 1.00 H new ATOM 0 HH TYR A 7 -8.838 4.427 3.112 1.00 1.00 H new ATOM 111 N PRO A 8 -5.253 12.761 2.859 1.00 1.00 N ATOM 112 CA PRO A 8 -4.691 14.042 2.425 1.00 1.00 C ATOM 113 C PRO A 8 -4.633 14.134 0.889 1.00 1.00 C ATOM 114 O PRO A 8 -5.030 13.196 0.207 1.00 1.00 O ATOM 115 CB PRO A 8 -3.307 14.126 3.080 1.00 1.00 C ATOM 116 CG PRO A 8 -2.905 12.679 3.372 1.00 1.00 C ATOM 117 CD PRO A 8 -4.200 11.868 3.324 1.00 1.00 C ATOM 0 HA PRO A 8 -5.309 14.886 2.729 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -2.588 14.607 2.417 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -3.341 14.716 3.996 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -2.189 12.316 2.635 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -2.427 12.595 4.348 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -4.095 11.015 2.653 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -4.441 11.470 4.310 1.00 1.00 H new ATOM 125 N GLY A 9 -4.141 15.266 0.359 1.00 1.00 N ATOM 126 CA GLY A 9 -4.039 15.559 -1.079 1.00 1.00 C ATOM 127 C GLY A 9 -3.356 14.460 -1.910 1.00 1.00 C ATOM 128 O GLY A 9 -4.042 13.580 -2.415 1.00 1.00 O ATOM 0 H GLY A 9 -3.792 16.028 0.940 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.041 15.725 -1.474 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -3.487 16.490 -1.208 1.00 1.00 H new ATOM 132 N ASP A 10 -2.026 14.534 -2.079 1.00 1.00 N ATOM 133 CA ASP A 10 -1.193 13.501 -2.729 1.00 1.00 C ATOM 134 C ASP A 10 0.304 13.864 -2.632 1.00 1.00 C ATOM 135 O ASP A 10 0.862 14.503 -3.525 1.00 1.00 O ATOM 136 CB ASP A 10 -1.575 13.252 -4.207 1.00 1.00 C ATOM 137 CG ASP A 10 -1.100 11.855 -4.644 1.00 1.00 C ATOM 138 OD1 ASP A 10 0.133 11.649 -4.786 1.00 1.00 O ATOM 139 OD2 ASP A 10 -1.985 10.977 -4.754 1.00 1.00 O ATOM 0 H ASP A 10 -1.482 15.335 -1.759 1.00 1.00 H new ATOM 0 HA ASP A 10 -1.384 12.575 -2.187 1.00 1.00 H new ATOM 0 HB2 ASP A 10 -2.655 13.333 -4.331 1.00 1.00 H new ATOM 0 HB3 ASP A 10 -1.123 14.014 -4.842 1.00 1.00 H new ATOM 144 N ASN A 11 0.956 13.514 -1.516 1.00 1.00 N ATOM 145 CA ASN A 11 2.348 13.893 -1.238 1.00 1.00 C ATOM 146 C ASN A 11 2.885 13.243 0.045 1.00 1.00 C ATOM 147 O ASN A 11 3.080 13.895 1.070 1.00 1.00 O ATOM 148 CB ASN A 11 2.520 15.426 -1.184 1.00 1.00 C ATOM 149 CG ASN A 11 1.635 16.150 -0.172 1.00 1.00 C ATOM 150 OD1 ASN A 11 0.647 15.662 0.360 1.00 1.00 O ATOM 151 ND2 ASN A 11 1.967 17.393 0.099 1.00 1.00 N ATOM 0 H ASN A 11 0.530 12.956 -0.776 1.00 1.00 H new ATOM 0 HA ASN A 11 2.941 13.513 -2.069 1.00 1.00 H new ATOM 0 HB2 ASN A 11 3.562 15.650 -0.955 1.00 1.00 H new ATOM 0 HB3 ASN A 11 2.317 15.832 -2.175 1.00 1.00 H new ATOM 0 HD21 ASN A 11 1.403 17.942 0.748 1.00 1.00 H new ATOM 0 HD22 ASN A 11 2.789 17.809 -0.340 1.00 1.00 H new ATOM 158 N ALA A 12 3.162 11.944 -0.021 1.00 1.00 N ATOM 159 CA ALA A 12 3.814 11.218 1.055 1.00 1.00 C ATOM 160 C ALA A 12 4.560 10.044 0.425 1.00 1.00 C ATOM 161 O ALA A 12 3.997 9.330 -0.408 1.00 1.00 O ATOM 162 CB ALA A 12 2.759 10.791 2.084 1.00 1.00 C ATOM 0 H ALA A 12 2.937 11.365 -0.830 1.00 1.00 H new ATOM 0 HA ALA A 12 4.538 11.829 1.594 1.00 1.00 H new ATOM 0 HB1 ALA A 12 3.242 10.245 2.895 1.00 1.00 H new ATOM 0 HB2 ALA A 12 2.264 11.675 2.486 1.00 1.00 H new ATOM 0 HB3 ALA A 12 2.021 10.149 1.603 1.00 1.00 H new ATOM 168 N THR A 13 5.838 9.890 0.776 1.00 1.00 N ATOM 169 CA THR A 13 6.678 8.767 0.353 1.00 1.00 C ATOM 170 C THR A 13 5.981 7.423 0.634 1.00 1.00 C ATOM 171 O THR A 13 5.145 7.332 1.542 1.00 1.00 O ATOM 172 CB THR A 13 8.034 8.831 1.083 1.00 1.00 C ATOM 173 OG1 THR A 13 7.794 8.937 2.468 1.00 1.00 O ATOM 174 CG2 THR A 13 8.855 10.053 0.657 1.00 1.00 C ATOM 0 H THR A 13 6.328 10.555 1.374 1.00 1.00 H new ATOM 0 HA THR A 13 6.844 8.841 -0.722 1.00 1.00 H new ATOM 0 HB THR A 13 8.592 7.929 0.832 1.00 1.00 H new ATOM 0 HG1 THR A 13 8.649 8.977 2.946 1.00 1.00 H new ATOM 0 HG21 THR A 13 9.803 10.060 1.195 1.00 1.00 H new ATOM 0 HG22 THR A 13 9.047 10.007 -0.415 1.00 1.00 H new ATOM 0 HG23 THR A 13 8.300 10.962 0.888 1.00 1.00 H new ATOM 182 N PRO A 14 6.307 6.346 -0.111 1.00 1.00 N ATOM 183 CA PRO A 14 5.724 5.026 0.108 1.00 1.00 C ATOM 184 C PRO A 14 6.327 4.353 1.359 1.00 1.00 C ATOM 185 O PRO A 14 6.889 3.264 1.295 1.00 1.00 O ATOM 186 CB PRO A 14 5.938 4.267 -1.209 1.00 1.00 C ATOM 187 CG PRO A 14 7.178 4.912 -1.829 1.00 1.00 C ATOM 188 CD PRO A 14 7.256 6.311 -1.217 1.00 1.00 C ATOM 0 HA PRO A 14 4.658 5.056 0.334 1.00 1.00 H new ATOM 0 HB2 PRO A 14 6.091 3.202 -1.033 1.00 1.00 H new ATOM 0 HB3 PRO A 14 5.073 4.360 -1.865 1.00 1.00 H new ATOM 0 HG2 PRO A 14 8.075 4.335 -1.605 1.00 1.00 H new ATOM 0 HG3 PRO A 14 7.094 4.962 -2.915 1.00 1.00 H new ATOM 0 HD2 PRO A 14 8.266 6.522 -0.865 1.00 1.00 H new ATOM 0 HD3 PRO A 14 7.011 7.071 -1.959 1.00 1.00 H new ATOM 196 N GLU A 15 6.187 5.015 2.513 1.00 1.00 N ATOM 197 CA GLU A 15 6.543 4.523 3.848 1.00 1.00 C ATOM 198 C GLU A 15 5.321 4.013 4.630 1.00 1.00 C ATOM 199 O GLU A 15 5.467 3.226 5.563 1.00 1.00 O ATOM 200 CB GLU A 15 7.279 5.625 4.633 1.00 1.00 C ATOM 201 CG GLU A 15 6.407 6.833 5.032 1.00 1.00 C ATOM 202 CD GLU A 15 7.066 7.665 6.140 1.00 1.00 C ATOM 203 OE1 GLU A 15 8.238 8.053 5.940 1.00 1.00 O ATOM 204 OE2 GLU A 15 6.390 7.901 7.171 1.00 1.00 O ATOM 0 H GLU A 15 5.802 5.959 2.542 1.00 1.00 H new ATOM 0 HA GLU A 15 7.208 3.669 3.720 1.00 1.00 H new ATOM 0 HB2 GLU A 15 7.701 5.186 5.537 1.00 1.00 H new ATOM 0 HB3 GLU A 15 8.115 5.982 4.032 1.00 1.00 H new ATOM 0 HG2 GLU A 15 6.234 7.462 4.159 1.00 1.00 H new ATOM 0 HG3 GLU A 15 5.432 6.482 5.371 1.00 1.00 H new ATOM 211 N GLN A 16 4.114 4.432 4.222 1.00 1.00 N ATOM 212 CA GLN A 16 2.847 4.094 4.874 1.00 1.00 C ATOM 213 C GLN A 16 1.876 3.481 3.863 1.00 1.00 C ATOM 214 O GLN A 16 1.381 2.373 4.068 1.00 1.00 O ATOM 215 CB GLN A 16 2.251 5.335 5.563 1.00 1.00 C ATOM 216 CG GLN A 16 1.302 4.919 6.698 1.00 1.00 C ATOM 217 CD GLN A 16 0.619 6.118 7.353 1.00 1.00 C ATOM 218 OE1 GLN A 16 -0.157 6.834 6.736 1.00 1.00 O ATOM 219 NE2 GLN A 16 0.869 6.372 8.624 1.00 1.00 N ATOM 0 H GLN A 16 3.993 5.032 3.406 1.00 1.00 H new ATOM 0 HA GLN A 16 3.031 3.347 5.647 1.00 1.00 H new ATOM 0 HB2 GLN A 16 3.053 5.957 5.961 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.712 5.939 4.833 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.544 4.242 6.304 1.00 1.00 H new ATOM 0 HG3 GLN A 16 1.862 4.366 7.452 1.00 1.00 H new ATOM 0 HE21 GLN A 16 1.515 5.779 9.145 1.00 1.00 H new ATOM 0 HE22 GLN A 16 0.416 7.161 9.085 1.00 1.00 H new ATOM 228 N MET A 17 1.660 4.156 2.724 1.00 1.00 N ATOM 229 CA MET A 17 0.828 3.631 1.636 1.00 1.00 C ATOM 230 C MET A 17 1.334 2.291 1.094 1.00 1.00 C ATOM 231 O MET A 17 0.533 1.486 0.629 1.00 1.00 O ATOM 232 CB MET A 17 0.703 4.659 0.494 1.00 1.00 C ATOM 233 CG MET A 17 -0.753 5.103 0.342 1.00 1.00 C ATOM 234 SD MET A 17 -1.885 3.755 -0.108 1.00 1.00 S ATOM 235 CE MET A 17 -3.339 4.221 0.866 1.00 1.00 C ATOM 0 H MET A 17 2.056 5.077 2.534 1.00 1.00 H new ATOM 0 HA MET A 17 -0.159 3.450 2.062 1.00 1.00 H new ATOM 0 HB2 MET A 17 1.335 5.523 0.701 1.00 1.00 H new ATOM 0 HB3 MET A 17 1.057 4.222 -0.440 1.00 1.00 H new ATOM 0 HG2 MET A 17 -1.087 5.549 1.279 1.00 1.00 H new ATOM 0 HG3 MET A 17 -0.809 5.881 -0.419 1.00 1.00 H new ATOM 0 HE1 MET A 17 -4.134 3.493 0.704 1.00 1.00 H new ATOM 0 HE2 MET A 17 -3.077 4.243 1.924 1.00 1.00 H new ATOM 0 HE3 MET A 17 -3.683 5.208 0.557 1.00 1.00 H new ATOM 245 N ALA A 18 2.636 2.006 1.229 1.00 1.00 N ATOM 246 CA ALA A 18 3.240 0.721 0.890 1.00 1.00 C ATOM 247 C ALA A 18 2.513 -0.468 1.544 1.00 1.00 C ATOM 248 O ALA A 18 2.448 -1.535 0.940 1.00 1.00 O ATOM 249 CB ALA A 18 4.730 0.747 1.270 1.00 1.00 C ATOM 0 H ALA A 18 3.311 2.683 1.586 1.00 1.00 H new ATOM 0 HA ALA A 18 3.141 0.573 -0.185 1.00 1.00 H new ATOM 0 HB1 ALA A 18 5.186 -0.211 1.019 1.00 1.00 H new ATOM 0 HB2 ALA A 18 5.232 1.543 0.720 1.00 1.00 H new ATOM 0 HB3 ALA A 18 4.829 0.927 2.340 1.00 1.00 H new ATOM 255 N GLN A 19 1.930 -0.279 2.737 1.00 1.00 N ATOM 256 CA GLN A 19 1.144 -1.279 3.458 1.00 1.00 C ATOM 257 C GLN A 19 -0.225 -1.496 2.797 1.00 1.00 C ATOM 258 O GLN A 19 -0.509 -2.591 2.310 1.00 1.00 O ATOM 259 CB GLN A 19 1.031 -0.843 4.938 1.00 1.00 C ATOM 260 CG GLN A 19 1.672 -1.850 5.905 1.00 1.00 C ATOM 261 CD GLN A 19 0.704 -2.904 6.437 1.00 1.00 C ATOM 262 OE1 GLN A 19 -0.408 -3.078 5.967 1.00 1.00 O ATOM 263 NE2 GLN A 19 1.107 -3.649 7.447 1.00 1.00 N ATOM 0 H GLN A 19 1.998 0.606 3.240 1.00 1.00 H new ATOM 0 HA GLN A 19 1.645 -2.246 3.419 1.00 1.00 H new ATOM 0 HB2 GLN A 19 1.508 0.129 5.063 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.021 -0.717 5.196 1.00 1.00 H new ATOM 0 HG2 GLN A 19 2.496 -2.352 5.397 1.00 1.00 H new ATOM 0 HG3 GLN A 19 2.100 -1.307 6.747 1.00 1.00 H new ATOM 0 HE21 GLN A 19 2.036 -3.509 7.845 1.00 1.00 H new ATOM 0 HE22 GLN A 19 0.490 -4.365 7.830 1.00 1.00 H new ATOM 272 N TYR A 20 -1.047 -0.441 2.721 1.00 1.00 N ATOM 273 CA TYR A 20 -2.359 -0.444 2.064 1.00 1.00 C ATOM 274 C TYR A 20 -2.299 -0.918 0.605 1.00 1.00 C ATOM 275 O TYR A 20 -3.167 -1.674 0.172 1.00 1.00 O ATOM 276 CB TYR A 20 -2.965 0.966 2.120 1.00 1.00 C ATOM 277 CG TYR A 20 -3.995 1.177 3.210 1.00 1.00 C ATOM 278 CD1 TYR A 20 -5.337 0.820 2.968 1.00 1.00 C ATOM 279 CD2 TYR A 20 -3.632 1.758 4.441 1.00 1.00 C ATOM 280 CE1 TYR A 20 -6.320 1.064 3.945 1.00 1.00 C ATOM 281 CE2 TYR A 20 -4.616 2.014 5.417 1.00 1.00 C ATOM 282 CZ TYR A 20 -5.966 1.678 5.165 1.00 1.00 C ATOM 283 OH TYR A 20 -6.932 1.957 6.081 1.00 1.00 O ATOM 0 H TYR A 20 -0.810 0.464 3.127 1.00 1.00 H new ATOM 0 HA TYR A 20 -2.984 -1.154 2.605 1.00 1.00 H new ATOM 0 HB2 TYR A 20 -2.159 1.686 2.258 1.00 1.00 H new ATOM 0 HB3 TYR A 20 -3.427 1.185 1.157 1.00 1.00 H new ATOM 0 HD1 TYR A 20 -5.611 0.358 2.031 1.00 1.00 H new ATOM 0 HD2 TYR A 20 -2.600 2.007 4.637 1.00 1.00 H new ATOM 0 HE1 TYR A 20 -7.346 0.781 3.761 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -4.339 2.467 6.357 1.00 1.00 H new ATOM 0 HH TYR A 20 -6.526 2.378 6.867 1.00 1.00 H new ATOM 293 N ALA A 21 -1.272 -0.508 -0.148 1.00 1.00 N ATOM 294 CA ALA A 21 -1.047 -0.952 -1.520 1.00 1.00 C ATOM 295 C ALA A 21 -0.832 -2.475 -1.585 1.00 1.00 C ATOM 296 O ALA A 21 -1.457 -3.163 -2.400 1.00 1.00 O ATOM 297 CB ALA A 21 0.151 -0.184 -2.094 1.00 1.00 C ATOM 0 H ALA A 21 -0.568 0.150 0.186 1.00 1.00 H new ATOM 0 HA ALA A 21 -1.930 -0.739 -2.123 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.332 -0.505 -3.120 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.062 0.885 -2.081 1.00 1.00 H new ATOM 0 HB3 ALA A 21 1.036 -0.385 -1.490 1.00 1.00 H new ATOM 303 N ALA A 22 0.007 -3.014 -0.686 1.00 1.00 N ATOM 304 CA ALA A 22 0.193 -4.454 -0.537 1.00 1.00 C ATOM 305 C ALA A 22 -1.094 -5.166 -0.093 1.00 1.00 C ATOM 306 O ALA A 22 -1.270 -6.330 -0.438 1.00 1.00 O ATOM 307 CB ALA A 22 1.348 -4.752 0.435 1.00 1.00 C ATOM 0 H ALA A 22 0.573 -2.458 -0.045 1.00 1.00 H new ATOM 0 HA ALA A 22 0.450 -4.849 -1.520 1.00 1.00 H new ATOM 0 HB1 ALA A 22 1.472 -5.830 0.533 1.00 1.00 H new ATOM 0 HB2 ALA A 22 2.269 -4.315 0.050 1.00 1.00 H new ATOM 0 HB3 ALA A 22 1.122 -4.322 1.411 1.00 1.00 H new ATOM 313 N GLU A 23 -1.982 -4.494 0.652 1.00 1.00 N ATOM 314 CA GLU A 23 -3.300 -4.998 1.059 1.00 1.00 C ATOM 315 C GLU A 23 -4.238 -5.101 -0.143 1.00 1.00 C ATOM 316 O GLU A 23 -4.727 -6.190 -0.452 1.00 1.00 O ATOM 317 CB GLU A 23 -3.892 -4.116 2.181 1.00 1.00 C ATOM 318 CG GLU A 23 -4.666 -4.918 3.242 1.00 1.00 C ATOM 319 CD GLU A 23 -6.177 -5.051 3.021 1.00 1.00 C ATOM 320 OE1 GLU A 23 -6.591 -5.292 1.863 1.00 1.00 O ATOM 321 OE2 GLU A 23 -6.887 -4.987 4.058 1.00 1.00 O ATOM 0 H GLU A 23 -1.796 -3.553 0.999 1.00 1.00 H new ATOM 0 HA GLU A 23 -3.182 -6.005 1.460 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -3.085 -3.568 2.667 1.00 1.00 H new ATOM 0 HB3 GLU A 23 -4.558 -3.375 1.738 1.00 1.00 H new ATOM 0 HG2 GLU A 23 -4.238 -5.919 3.294 1.00 1.00 H new ATOM 0 HG3 GLU A 23 -4.502 -4.450 4.213 1.00 1.00 H new ATOM 328 N LEU A 24 -4.406 -3.997 -0.888 1.00 1.00 N ATOM 329 CA LEU A 24 -5.247 -3.966 -2.079 1.00 1.00 C ATOM 330 C LEU A 24 -4.857 -5.065 -3.066 1.00 1.00 C ATOM 331 O LEU A 24 -5.744 -5.726 -3.592 1.00 1.00 O ATOM 332 CB LEU A 24 -5.223 -2.579 -2.751 1.00 1.00 C ATOM 333 CG LEU A 24 -6.628 -2.176 -3.240 1.00 1.00 C ATOM 334 CD1 LEU A 24 -7.546 -1.788 -2.067 1.00 1.00 C ATOM 335 CD2 LEU A 24 -6.522 -1.014 -4.231 1.00 1.00 C ATOM 0 H LEU A 24 -3.960 -3.105 -0.676 1.00 1.00 H new ATOM 0 HA LEU A 24 -6.271 -4.158 -1.758 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.853 -1.836 -2.045 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -4.531 -2.591 -3.593 1.00 1.00 H new ATOM 0 HG LEU A 24 -7.071 -3.039 -3.737 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -8.528 -1.510 -2.450 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -7.648 -2.635 -1.389 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -7.113 -0.944 -1.530 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -7.519 -0.735 -4.572 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.053 -0.160 -3.742 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.918 -1.319 -5.086 1.00 1.00 H new ATOM 347 N ARG A 25 -3.555 -5.332 -3.264 1.00 1.00 N ATOM 348 CA ARG A 25 -3.070 -6.477 -4.055 1.00 1.00 C ATOM 349 C ARG A 25 -3.778 -7.792 -3.695 1.00 1.00 C ATOM 350 O ARG A 25 -4.148 -8.550 -4.589 1.00 1.00 O ATOM 351 CB ARG A 25 -1.541 -6.585 -3.920 1.00 1.00 C ATOM 352 CG ARG A 25 -0.997 -7.936 -4.418 1.00 1.00 C ATOM 353 CD ARG A 25 0.530 -7.929 -4.557 1.00 1.00 C ATOM 354 NE ARG A 25 1.156 -9.058 -3.840 1.00 1.00 N ATOM 355 CZ ARG A 25 2.459 -9.282 -3.716 1.00 1.00 C ATOM 356 NH1 ARG A 25 3.348 -8.497 -4.279 1.00 1.00 N ATOM 357 NH2 ARG A 25 2.901 -10.305 -3.020 1.00 1.00 N ATOM 0 H ARG A 25 -2.806 -4.757 -2.878 1.00 1.00 H new ATOM 0 HA ARG A 25 -3.318 -6.295 -5.101 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.072 -5.779 -4.484 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.262 -6.448 -2.875 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.294 -8.723 -3.725 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.447 -8.174 -5.382 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.798 -7.976 -5.612 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.925 -6.990 -4.170 1.00 1.00 H new ATOM 0 HE ARG A 25 0.528 -9.729 -3.398 1.00 1.00 H new ATOM 0 HH11 ARG A 25 3.044 -7.693 -4.827 1.00 1.00 H new ATOM 0 HH12 ARG A 25 4.343 -8.692 -4.168 1.00 1.00 H new ATOM 0 HH21 ARG A 25 2.241 -10.938 -2.568 1.00 1.00 H new ATOM 0 HH22 ARG A 25 3.904 -10.467 -2.932 1.00 1.00 H new ATOM 371 N ARG A 26 -3.959 -8.062 -2.399 1.00 1.00 N ATOM 372 CA ARG A 26 -4.644 -9.255 -1.885 1.00 1.00 C ATOM 373 C ARG A 26 -6.148 -9.132 -2.110 1.00 1.00 C ATOM 374 O ARG A 26 -6.773 -10.079 -2.590 1.00 1.00 O ATOM 375 CB ARG A 26 -4.340 -9.493 -0.390 1.00 1.00 C ATOM 376 CG ARG A 26 -2.931 -9.050 0.032 1.00 1.00 C ATOM 377 CD ARG A 26 -2.510 -9.572 1.413 1.00 1.00 C ATOM 378 NE ARG A 26 -2.206 -8.473 2.354 1.00 1.00 N ATOM 379 CZ ARG A 26 -1.084 -7.768 2.438 1.00 1.00 C ATOM 380 NH1 ARG A 26 -0.065 -8.002 1.643 1.00 1.00 N ATOM 381 NH2 ARG A 26 -0.978 -6.797 3.316 1.00 1.00 N ATOM 0 H ARG A 26 -3.626 -7.443 -1.659 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.268 -10.118 -2.435 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -5.075 -8.957 0.211 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -4.459 -10.554 -0.168 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.213 -9.395 -0.712 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -2.888 -7.961 0.036 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -3.307 -10.191 1.825 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -1.633 -10.211 1.307 1.00 1.00 H new ATOM 0 HE ARG A 26 -2.943 -8.228 3.015 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -0.125 -8.740 0.941 1.00 1.00 H new ATOM 0 HH12 ARG A 26 0.786 -7.446 1.728 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -1.759 -6.583 3.936 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -0.115 -6.257 3.378 1.00 1.00 H new ATOM 395 N TYR A 27 -6.700 -7.947 -1.815 1.00 1.00 N ATOM 396 CA TYR A 27 -8.099 -7.599 -2.052 1.00 1.00 C ATOM 397 C TYR A 27 -8.500 -7.889 -3.499 1.00 1.00 C ATOM 398 O TYR A 27 -9.481 -8.580 -3.707 1.00 1.00 O ATOM 399 CB TYR A 27 -8.368 -6.131 -1.685 1.00 1.00 C ATOM 400 CG TYR A 27 -9.786 -5.825 -1.225 1.00 1.00 C ATOM 401 CD1 TYR A 27 -10.914 -6.199 -1.990 1.00 1.00 C ATOM 402 CD2 TYR A 27 -9.972 -5.145 -0.005 1.00 1.00 C ATOM 403 CE1 TYR A 27 -12.215 -5.938 -1.521 1.00 1.00 C ATOM 404 CE2 TYR A 27 -11.270 -4.852 0.452 1.00 1.00 C ATOM 405 CZ TYR A 27 -12.394 -5.261 -0.293 1.00 1.00 C ATOM 406 OH TYR A 27 -13.638 -5.019 0.200 1.00 1.00 O ATOM 0 H TYR A 27 -6.167 -7.186 -1.393 1.00 1.00 H new ATOM 0 HA TYR A 27 -8.716 -8.224 -1.406 1.00 1.00 H new ATOM 0 HB2 TYR A 27 -7.676 -5.839 -0.895 1.00 1.00 H new ATOM 0 HB3 TYR A 27 -8.143 -5.510 -2.552 1.00 1.00 H new ATOM 0 HD1 TYR A 27 -10.776 -6.689 -2.942 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -9.115 -4.848 0.581 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -13.073 -6.253 -2.097 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -11.405 -4.312 1.377 1.00 1.00 H new ATOM 0 HH TYR A 27 -13.565 -4.544 1.054 1.00 1.00 H new ATOM 416 N ILE A 28 -7.742 -7.417 -4.495 1.00 1.00 N ATOM 417 CA ILE A 28 -7.994 -7.593 -5.934 1.00 1.00 C ATOM 418 C ILE A 28 -8.226 -9.071 -6.269 1.00 1.00 C ATOM 419 O ILE A 28 -9.253 -9.402 -6.866 1.00 1.00 O ATOM 420 CB ILE A 28 -6.809 -7.005 -6.734 1.00 1.00 C ATOM 421 CG1 ILE A 28 -6.693 -5.471 -6.547 1.00 1.00 C ATOM 422 CG2 ILE A 28 -6.845 -7.309 -8.246 1.00 1.00 C ATOM 423 CD1 ILE A 28 -5.245 -4.970 -6.669 1.00 1.00 C ATOM 0 H ILE A 28 -6.896 -6.876 -4.314 1.00 1.00 H new ATOM 0 HA ILE A 28 -8.901 -7.058 -6.213 1.00 1.00 H new ATOM 0 HB ILE A 28 -5.937 -7.508 -6.317 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -7.311 -4.970 -7.292 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -7.088 -5.197 -5.569 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.977 -6.859 -8.728 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -6.828 -8.388 -8.401 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -7.756 -6.895 -8.679 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -5.221 -3.889 -6.530 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -4.629 -5.448 -5.907 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -4.856 -5.217 -7.657 1.00 1.00 H new ATOM 435 N ASN A 29 -7.298 -9.949 -5.868 1.00 1.00 N ATOM 436 CA ASN A 29 -7.421 -11.396 -6.051 1.00 1.00 C ATOM 437 C ASN A 29 -8.683 -11.945 -5.354 1.00 1.00 C ATOM 438 O ASN A 29 -9.407 -12.755 -5.926 1.00 1.00 O ATOM 439 CB ASN A 29 -6.127 -12.060 -5.543 1.00 1.00 C ATOM 440 CG ASN A 29 -5.943 -13.457 -6.116 1.00 1.00 C ATOM 441 OD1 ASN A 29 -5.934 -13.656 -7.318 1.00 1.00 O ATOM 442 ND2 ASN A 29 -5.758 -14.463 -5.284 1.00 1.00 N ATOM 0 H ASN A 29 -6.434 -9.670 -5.404 1.00 1.00 H new ATOM 0 HA ASN A 29 -7.545 -11.631 -7.108 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -5.271 -11.441 -5.813 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -6.150 -12.114 -4.455 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -5.608 -15.404 -5.647 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -5.765 -14.300 -4.277 1.00 1.00 H new ATOM 449 N MET A 30 -8.983 -11.437 -4.152 1.00 1.00 N ATOM 450 CA MET A 30 -10.189 -11.717 -3.359 1.00 1.00 C ATOM 451 C MET A 30 -11.487 -11.061 -3.879 1.00 1.00 C ATOM 452 O MET A 30 -12.571 -11.391 -3.402 1.00 1.00 O ATOM 453 CB MET A 30 -9.904 -11.274 -1.914 1.00 1.00 C ATOM 454 CG MET A 30 -9.197 -12.380 -1.122 1.00 1.00 C ATOM 455 SD MET A 30 -10.326 -13.397 -0.134 1.00 1.00 S ATOM 456 CE MET A 30 -10.693 -12.203 1.184 1.00 1.00 C ATOM 0 H MET A 30 -8.358 -10.784 -3.680 1.00 1.00 H new ATOM 0 HA MET A 30 -10.385 -12.787 -3.434 1.00 1.00 H new ATOM 0 HB2 MET A 30 -9.285 -10.377 -1.922 1.00 1.00 H new ATOM 0 HB3 MET A 30 -10.840 -11.012 -1.420 1.00 1.00 H new ATOM 0 HG2 MET A 30 -8.655 -13.023 -1.816 1.00 1.00 H new ATOM 0 HG3 MET A 30 -8.457 -11.927 -0.462 1.00 1.00 H new ATOM 0 HE1 MET A 30 -10.569 -12.683 2.155 1.00 1.00 H new ATOM 0 HE2 MET A 30 -10.011 -11.356 1.108 1.00 1.00 H new ATOM 0 HE3 MET A 30 -11.720 -11.852 1.081 1.00 1.00 H new ATOM 466 N LEU A 31 -11.392 -10.172 -4.871 1.00 1.00 N ATOM 467 CA LEU A 31 -12.487 -9.471 -5.548 1.00 1.00 C ATOM 468 C LEU A 31 -12.671 -10.014 -6.975 1.00 1.00 C ATOM 469 O LEU A 31 -13.667 -9.698 -7.625 1.00 1.00 O ATOM 470 CB LEU A 31 -12.219 -7.942 -5.440 1.00 1.00 C ATOM 471 CG LEU A 31 -12.526 -7.030 -6.644 1.00 1.00 C ATOM 472 CD1 LEU A 31 -14.022 -6.812 -6.891 1.00 1.00 C ATOM 473 CD2 LEU A 31 -11.853 -5.665 -6.447 1.00 1.00 C ATOM 0 H LEU A 31 -10.483 -9.904 -5.249 1.00 1.00 H new ATOM 0 HA LEU A 31 -13.450 -9.653 -5.070 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -12.794 -7.569 -4.593 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -11.166 -7.812 -5.192 1.00 1.00 H new ATOM 0 HG LEU A 31 -12.130 -7.545 -7.519 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -14.157 -6.160 -7.754 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -14.503 -7.771 -7.082 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -14.472 -6.349 -6.013 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -12.073 -5.024 -7.301 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -12.232 -5.200 -5.537 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -10.775 -5.800 -6.363 1.00 1.00 H new ATOM 485 N THR A 32 -11.742 -10.858 -7.455 1.00 1.00 N ATOM 486 CA THR A 32 -11.727 -11.384 -8.826 1.00 1.00 C ATOM 487 C THR A 32 -11.702 -10.227 -9.846 1.00 1.00 C ATOM 488 O THR A 32 -12.271 -10.331 -10.931 1.00 1.00 O ATOM 489 CB THR A 32 -12.903 -12.373 -9.023 1.00 1.00 C ATOM 490 OG1 THR A 32 -13.026 -13.236 -7.908 1.00 1.00 O ATOM 491 CG2 THR A 32 -12.758 -13.301 -10.231 1.00 1.00 C ATOM 0 H THR A 32 -10.966 -11.199 -6.888 1.00 1.00 H new ATOM 0 HA THR A 32 -10.814 -11.953 -9.002 1.00 1.00 H new ATOM 0 HB THR A 32 -13.766 -11.723 -9.164 1.00 1.00 H new ATOM 0 HG1 THR A 32 -13.775 -13.851 -8.052 1.00 1.00 H new ATOM 0 HG21 THR A 32 -13.626 -13.958 -10.291 1.00 1.00 H new ATOM 0 HG22 THR A 32 -12.690 -12.705 -11.141 1.00 1.00 H new ATOM 0 HG23 THR A 32 -11.855 -13.902 -10.122 1.00 1.00 H new ATOM 499 N ARG A 33 -11.063 -9.095 -9.484 1.00 1.00 N ATOM 500 CA ARG A 33 -11.042 -7.855 -10.279 1.00 1.00 C ATOM 501 C ARG A 33 -10.681 -8.164 -11.744 1.00 1.00 C ATOM 502 O ARG A 33 -9.662 -8.817 -11.986 1.00 1.00 O ATOM 503 CB ARG A 33 -10.021 -6.865 -9.697 1.00 1.00 C ATOM 504 CG ARG A 33 -9.901 -5.522 -10.448 1.00 1.00 C ATOM 505 CD ARG A 33 -10.966 -4.483 -10.059 1.00 1.00 C ATOM 506 NE ARG A 33 -10.364 -3.321 -9.375 1.00 1.00 N ATOM 507 CZ ARG A 33 -9.784 -2.271 -9.958 1.00 1.00 C ATOM 508 NH1 ARG A 33 -9.712 -2.137 -11.263 1.00 1.00 N ATOM 509 NH2 ARG A 33 -9.246 -1.315 -9.237 1.00 1.00 N ATOM 0 H ARG A 33 -10.538 -9.019 -8.613 1.00 1.00 H new ATOM 0 HA ARG A 33 -12.035 -7.408 -10.242 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -10.289 -6.660 -8.661 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -9.042 -7.344 -9.684 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -8.913 -5.101 -10.260 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -9.968 -5.711 -11.519 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -11.492 -4.148 -10.953 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -11.707 -4.946 -9.408 1.00 1.00 H new ATOM 0 HE ARG A 33 -10.395 -3.321 -8.355 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -10.109 -2.853 -11.872 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -9.259 -1.317 -11.667 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -9.269 -1.370 -8.219 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -8.805 -0.517 -9.695 1.00 1.00 H new ATOM 523 N PRO A 34 -11.450 -7.658 -12.726 1.00 1.00 N ATOM 524 CA PRO A 34 -11.172 -7.893 -14.134 1.00 1.00 C ATOM 525 C PRO A 34 -9.899 -7.160 -14.573 1.00 1.00 C ATOM 526 O PRO A 34 -9.874 -5.927 -14.615 1.00 1.00 O ATOM 527 CB PRO A 34 -12.415 -7.421 -14.893 1.00 1.00 C ATOM 528 CG PRO A 34 -13.122 -6.444 -13.952 1.00 1.00 C ATOM 529 CD PRO A 34 -12.601 -6.780 -12.556 1.00 1.00 C ATOM 0 HA PRO A 34 -10.980 -8.946 -14.341 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -12.142 -6.935 -15.830 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -13.063 -8.260 -15.146 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -12.898 -5.411 -14.217 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -14.205 -6.559 -14.006 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -12.318 -5.873 -12.022 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -13.374 -7.270 -11.964 1.00 1.00 H new ATOM 537 N ARG A 35 -8.840 -7.919 -14.896 1.00 1.00 N ATOM 538 CA ARG A 35 -7.549 -7.375 -15.339 1.00 1.00 C ATOM 539 C ARG A 35 -6.808 -8.368 -16.246 1.00 1.00 C ATOM 540 O ARG A 35 -5.906 -9.077 -15.809 1.00 1.00 O ATOM 541 CB ARG A 35 -6.734 -6.947 -14.097 1.00 1.00 C ATOM 542 CG ARG A 35 -5.869 -5.695 -14.326 1.00 1.00 C ATOM 543 CD ARG A 35 -4.420 -5.989 -14.731 1.00 1.00 C ATOM 544 NE ARG A 35 -4.248 -6.159 -16.184 1.00 1.00 N ATOM 545 CZ ARG A 35 -3.086 -6.272 -16.815 1.00 1.00 C ATOM 546 NH1 ARG A 35 -1.947 -6.284 -16.158 1.00 1.00 N ATOM 547 NH2 ARG A 35 -3.055 -6.371 -18.124 1.00 1.00 N ATOM 0 H ARG A 35 -8.857 -8.938 -14.856 1.00 1.00 H new ATOM 0 HA ARG A 35 -7.706 -6.489 -15.954 1.00 1.00 H new ATOM 0 HB2 ARG A 35 -7.420 -6.758 -13.271 1.00 1.00 H new ATOM 0 HB3 ARG A 35 -6.090 -7.772 -13.794 1.00 1.00 H new ATOM 0 HG2 ARG A 35 -6.333 -5.085 -15.101 1.00 1.00 H new ATOM 0 HG3 ARG A 35 -5.864 -5.100 -13.413 1.00 1.00 H new ATOM 0 HD2 ARG A 35 -3.781 -5.175 -14.389 1.00 1.00 H new ATOM 0 HD3 ARG A 35 -4.084 -6.893 -14.223 1.00 1.00 H new ATOM 0 HE ARG A 35 -5.094 -6.193 -16.753 1.00 1.00 H new ATOM 0 HH11 ARG A 35 -1.944 -6.205 -15.141 1.00 1.00 H new ATOM 0 HH12 ARG A 35 -1.067 -6.372 -16.665 1.00 1.00 H new ATOM 0 HH21 ARG A 35 -3.925 -6.361 -18.657 1.00 1.00 H new ATOM 0 HH22 ARG A 35 -2.161 -6.458 -18.608 1.00 1.00 H new ATOM 561 N TYR A 36 -7.192 -8.408 -17.526 1.00 1.00 N ATOM 562 CA TYR A 36 -6.665 -9.360 -18.509 1.00 1.00 C ATOM 563 C TYR A 36 -6.347 -8.656 -19.839 1.00 1.00 C ATOM 564 O TYR A 36 -7.142 -7.904 -20.384 1.00 1.00 O ATOM 565 CB TYR A 36 -7.652 -10.535 -18.669 1.00 1.00 C ATOM 566 CG TYR A 36 -8.829 -10.286 -19.600 1.00 1.00 C ATOM 567 CD1 TYR A 36 -9.890 -9.442 -19.209 1.00 1.00 C ATOM 568 CD2 TYR A 36 -8.835 -10.873 -20.881 1.00 1.00 C ATOM 569 CE1 TYR A 36 -10.951 -9.179 -20.099 1.00 1.00 C ATOM 570 CE2 TYR A 36 -9.893 -10.614 -21.773 1.00 1.00 C ATOM 571 CZ TYR A 36 -10.955 -9.772 -21.382 1.00 1.00 C ATOM 572 OH TYR A 36 -11.990 -9.554 -22.238 1.00 1.00 O ATOM 0 H TYR A 36 -7.888 -7.771 -17.914 1.00 1.00 H new ATOM 0 HA TYR A 36 -5.720 -9.772 -18.154 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -7.101 -11.401 -19.034 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -8.040 -10.796 -17.684 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -9.889 -8.996 -18.225 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -8.026 -11.523 -21.179 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -11.758 -8.526 -19.801 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -9.891 -11.060 -22.757 1.00 1.00 H new ATOM 0 HH TYR A 36 -11.829 -10.037 -23.075 1.00 1.00 H new HETATM 582 N NH2 A 37 -5.159 -8.841 -20.387 1.00 1.00 N TER 585 NH2 A 37