USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 273 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -104:sc= 0.0274 (180deg=0) USER MOD Single : A 2 SER OG : rot 36:sc= 0.221 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.129 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 168:sc= 0.0303 (180deg=0.0124) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 83:sc= 1.17 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 33:sc= 0.478 USER MOD Single : A 41 SER OG : rot 180:sc= -0.0162 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.916 -32.028 -2.422 1.00 0.00 N ATOM 2 CA GLY A 1 -1.520 -32.657 -1.175 1.00 0.00 C ATOM 3 C GLY A 1 -0.980 -31.659 -0.169 1.00 0.00 C ATOM 4 O GLY A 1 -0.393 -30.645 -0.545 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.953 -31.960 -2.463 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.504 -31.074 -2.476 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.575 -32.598 -3.222 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.377 -33.175 -0.744 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.760 -33.412 -1.377 1.00 0.00 H new ATOM 8 N SER A 2 -1.181 -31.947 1.113 1.00 0.00 N ATOM 9 CA SER A 2 -0.716 -31.064 2.176 1.00 0.00 C ATOM 10 C SER A 2 0.762 -30.730 1.997 1.00 0.00 C ATOM 11 O SER A 2 1.615 -31.617 2.001 1.00 0.00 O ATOM 12 CB SER A 2 -0.941 -31.714 3.543 1.00 0.00 C ATOM 13 OG SER A 2 -0.356 -33.004 3.597 1.00 0.00 O ATOM 0 H SER A 2 -1.662 -32.784 1.440 1.00 0.00 H new ATOM 0 HA SER A 2 -1.289 -30.139 2.122 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.513 -31.084 4.323 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.010 -31.787 3.743 1.00 0.00 H new ATOM 0 HG SER A 2 0.478 -33.007 3.083 1.00 0.00 H new ATOM 19 N SER A 3 1.057 -29.444 1.839 1.00 0.00 N ATOM 20 CA SER A 3 2.431 -28.991 1.654 1.00 0.00 C ATOM 21 C SER A 3 2.731 -27.789 2.543 1.00 0.00 C ATOM 22 O SER A 3 1.825 -27.180 3.110 1.00 0.00 O ATOM 23 CB SER A 3 2.678 -28.630 0.188 1.00 0.00 C ATOM 24 OG SER A 3 4.065 -28.596 -0.102 1.00 0.00 O ATOM 0 H SER A 3 0.363 -28.697 1.835 1.00 0.00 H new ATOM 0 HA SER A 3 3.097 -29.806 1.938 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.186 -29.358 -0.457 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.234 -27.659 -0.031 1.00 0.00 H new ATOM 0 HG SER A 3 4.196 -28.365 -1.045 1.00 0.00 H new ATOM 30 N GLY A 4 4.012 -27.452 2.660 1.00 0.00 N ATOM 31 CA GLY A 4 4.411 -26.324 3.482 1.00 0.00 C ATOM 32 C GLY A 4 4.238 -24.998 2.769 1.00 0.00 C ATOM 33 O GLY A 4 5.219 -24.346 2.412 1.00 0.00 O ATOM 0 H GLY A 4 4.781 -27.940 2.200 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.821 -26.320 4.399 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.454 -26.442 3.775 1.00 0.00 H new ATOM 37 N SER A 5 2.988 -24.598 2.560 1.00 0.00 N ATOM 38 CA SER A 5 2.690 -23.343 1.879 1.00 0.00 C ATOM 39 C SER A 5 1.548 -22.608 2.572 1.00 0.00 C ATOM 40 O SER A 5 0.746 -23.212 3.285 1.00 0.00 O ATOM 41 CB SER A 5 2.330 -23.605 0.416 1.00 0.00 C ATOM 42 OG SER A 5 1.068 -24.241 0.307 1.00 0.00 O ATOM 0 H SER A 5 2.165 -25.125 2.852 1.00 0.00 H new ATOM 0 HA SER A 5 3.580 -22.716 1.919 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.315 -22.663 -0.132 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.096 -24.229 -0.044 1.00 0.00 H new ATOM 0 HG SER A 5 0.860 -24.396 -0.638 1.00 0.00 H new ATOM 48 N SER A 6 1.480 -21.297 2.358 1.00 0.00 N ATOM 49 CA SER A 6 0.438 -20.477 2.965 1.00 0.00 C ATOM 50 C SER A 6 -0.945 -20.923 2.499 1.00 0.00 C ATOM 51 O SER A 6 -1.078 -21.638 1.507 1.00 0.00 O ATOM 52 CB SER A 6 0.655 -19.002 2.618 1.00 0.00 C ATOM 53 OG SER A 6 -0.139 -18.163 3.439 1.00 0.00 O ATOM 0 H SER A 6 2.134 -20.781 1.769 1.00 0.00 H new ATOM 0 HA SER A 6 0.495 -20.601 4.046 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.707 -18.747 2.742 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.407 -18.831 1.570 1.00 0.00 H new ATOM 0 HG SER A 6 0.019 -17.226 3.199 1.00 0.00 H new ATOM 59 N GLY A 7 -1.973 -20.494 3.225 1.00 0.00 N ATOM 60 CA GLY A 7 -3.333 -20.859 2.873 1.00 0.00 C ATOM 61 C GLY A 7 -4.087 -19.720 2.216 1.00 0.00 C ATOM 62 O GLY A 7 -4.608 -19.867 1.112 1.00 0.00 O ATOM 0 H GLY A 7 -1.888 -19.901 4.050 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.313 -21.715 2.198 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.866 -21.173 3.771 1.00 0.00 H new ATOM 66 N ASN A 8 -4.146 -18.580 2.898 1.00 0.00 N ATOM 67 CA ASN A 8 -4.844 -17.412 2.375 1.00 0.00 C ATOM 68 C ASN A 8 -4.020 -16.145 2.587 1.00 0.00 C ATOM 69 O ASN A 8 -3.070 -16.134 3.369 1.00 0.00 O ATOM 70 CB ASN A 8 -6.210 -17.263 3.049 1.00 0.00 C ATOM 71 CG ASN A 8 -7.206 -18.303 2.571 1.00 0.00 C ATOM 72 OD1 ASN A 8 -7.629 -18.287 1.416 1.00 0.00 O ATOM 73 ND2 ASN A 8 -7.584 -19.212 3.462 1.00 0.00 N ATOM 0 H ASN A 8 -3.719 -18.441 3.814 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.988 -17.556 1.304 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.091 -17.347 4.129 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.604 -16.267 2.849 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.252 -19.937 3.199 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.206 -19.186 4.409 1.00 0.00 H new ATOM 80 N GLY A 9 -4.391 -15.079 1.884 1.00 0.00 N ATOM 81 CA GLY A 9 -3.676 -13.823 2.009 1.00 0.00 C ATOM 82 C GLY A 9 -3.596 -13.068 0.697 1.00 0.00 C ATOM 83 O GLY A 9 -2.528 -12.592 0.311 1.00 0.00 O ATOM 0 H GLY A 9 -5.174 -15.063 1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.171 -13.200 2.754 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.668 -14.017 2.375 1.00 0.00 H new ATOM 87 N ALA A 10 -4.728 -12.958 0.009 1.00 0.00 N ATOM 88 CA ALA A 10 -4.781 -12.256 -1.267 1.00 0.00 C ATOM 89 C ALA A 10 -3.953 -10.976 -1.224 1.00 0.00 C ATOM 90 O ALA A 10 -3.176 -10.696 -2.136 1.00 0.00 O ATOM 91 CB ALA A 10 -6.223 -11.942 -1.636 1.00 0.00 C ATOM 0 H ALA A 10 -5.620 -13.346 0.314 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.355 -12.907 -2.030 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.248 -11.418 -2.591 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.788 -12.870 -1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.667 -11.313 -0.865 1.00 0.00 H new ATOM 97 N PHE A 11 -4.127 -10.200 -0.158 1.00 0.00 N ATOM 98 CA PHE A 11 -3.397 -8.948 0.003 1.00 0.00 C ATOM 99 C PHE A 11 -2.434 -9.027 1.184 1.00 0.00 C ATOM 100 O PHE A 11 -2.847 -9.255 2.321 1.00 0.00 O ATOM 101 CB PHE A 11 -4.372 -7.786 0.202 1.00 0.00 C ATOM 102 CG PHE A 11 -5.189 -7.473 -1.019 1.00 0.00 C ATOM 103 CD1 PHE A 11 -6.324 -8.209 -1.317 1.00 0.00 C ATOM 104 CD2 PHE A 11 -4.821 -6.443 -1.870 1.00 0.00 C ATOM 105 CE1 PHE A 11 -7.079 -7.924 -2.439 1.00 0.00 C ATOM 106 CE2 PHE A 11 -5.571 -6.153 -2.993 1.00 0.00 C ATOM 107 CZ PHE A 11 -6.701 -6.894 -3.279 1.00 0.00 C ATOM 0 H PHE A 11 -4.767 -10.417 0.606 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.818 -8.776 -0.904 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.043 -8.023 1.028 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.811 -6.897 0.492 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.623 -9.016 -0.664 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.938 -5.861 -1.653 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.962 -8.505 -2.659 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.274 -5.347 -3.647 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.288 -6.669 -4.157 1.00 0.00 H new ATOM 117 N PHE A 12 -1.149 -8.838 0.906 1.00 0.00 N ATOM 118 CA PHE A 12 -0.126 -8.890 1.945 1.00 0.00 C ATOM 119 C PHE A 12 0.515 -7.520 2.146 1.00 0.00 C ATOM 120 O PHE A 12 0.575 -6.708 1.221 1.00 0.00 O ATOM 121 CB PHE A 12 0.946 -9.919 1.584 1.00 0.00 C ATOM 122 CG PHE A 12 1.497 -9.750 0.196 1.00 0.00 C ATOM 123 CD1 PHE A 12 0.797 -10.222 -0.903 1.00 0.00 C ATOM 124 CD2 PHE A 12 2.713 -9.119 -0.009 1.00 0.00 C ATOM 125 CE1 PHE A 12 1.301 -10.069 -2.180 1.00 0.00 C ATOM 126 CE2 PHE A 12 3.222 -8.962 -1.284 1.00 0.00 C ATOM 127 CZ PHE A 12 2.515 -9.437 -2.371 1.00 0.00 C ATOM 0 H PHE A 12 -0.790 -8.647 -0.030 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.606 -9.188 2.877 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.763 -9.847 2.302 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.524 -10.920 1.680 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.153 -10.715 -0.759 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.270 -8.745 0.838 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.747 -10.443 -3.028 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.171 -8.468 -1.430 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.910 -9.315 -3.369 1.00 0.00 H new ATOM 137 N CYS A 13 0.992 -7.269 3.360 1.00 0.00 N ATOM 138 CA CYS A 13 1.628 -5.998 3.685 1.00 0.00 C ATOM 139 C CYS A 13 3.011 -5.902 3.046 1.00 0.00 C ATOM 140 O CYS A 13 3.725 -6.898 2.938 1.00 0.00 O ATOM 141 CB CYS A 13 1.742 -5.833 5.202 1.00 0.00 C ATOM 142 SG CYS A 13 2.165 -4.144 5.737 1.00 0.00 S ATOM 0 H CYS A 13 0.950 -7.930 4.136 1.00 0.00 H new ATOM 0 HA CYS A 13 1.006 -5.197 3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.796 -6.121 5.660 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.500 -6.521 5.576 1.00 0.00 H new ATOM 147 N ASN A 14 3.380 -4.697 2.626 1.00 0.00 N ATOM 148 CA ASN A 14 4.677 -4.471 1.998 1.00 0.00 C ATOM 149 C ASN A 14 5.744 -4.171 3.047 1.00 0.00 C ATOM 150 O ASN A 14 6.803 -4.797 3.065 1.00 0.00 O ATOM 151 CB ASN A 14 4.589 -3.316 0.999 1.00 0.00 C ATOM 152 CG ASN A 14 3.481 -3.515 -0.018 1.00 0.00 C ATOM 153 OD1 ASN A 14 3.124 -4.645 -0.351 1.00 0.00 O ATOM 154 ND2 ASN A 14 2.932 -2.413 -0.517 1.00 0.00 N ATOM 0 H ASN A 14 2.800 -3.862 2.709 1.00 0.00 H new ATOM 0 HA ASN A 14 4.960 -5.380 1.467 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.420 -2.384 1.539 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.542 -3.215 0.479 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.183 -2.483 -1.205 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.260 -1.497 -0.212 1.00 0.00 H new ATOM 161 N GLU A 15 5.456 -3.210 3.918 1.00 0.00 N ATOM 162 CA GLU A 15 6.391 -2.827 4.970 1.00 0.00 C ATOM 163 C GLU A 15 6.790 -4.036 5.810 1.00 0.00 C ATOM 164 O GLU A 15 7.975 -4.340 5.958 1.00 0.00 O ATOM 165 CB GLU A 15 5.773 -1.751 5.866 1.00 0.00 C ATOM 166 CG GLU A 15 5.468 -0.453 5.137 1.00 0.00 C ATOM 167 CD GLU A 15 6.684 0.444 5.010 1.00 0.00 C ATOM 168 OE1 GLU A 15 7.808 -0.090 4.912 1.00 0.00 O ATOM 169 OE2 GLU A 15 6.510 1.681 5.009 1.00 0.00 O ATOM 0 H GLU A 15 4.583 -2.682 3.917 1.00 0.00 H new ATOM 0 HA GLU A 15 7.286 -2.424 4.496 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.852 -2.138 6.302 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.453 -1.543 6.692 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.084 -0.681 4.143 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.681 0.082 5.668 1.00 0.00 H new ATOM 176 N CYS A 16 5.794 -4.724 6.358 1.00 0.00 N ATOM 177 CA CYS A 16 6.039 -5.900 7.184 1.00 0.00 C ATOM 178 C CYS A 16 5.404 -7.141 6.565 1.00 0.00 C ATOM 179 O CYS A 16 4.700 -7.055 5.558 1.00 0.00 O ATOM 180 CB CYS A 16 5.489 -5.681 8.595 1.00 0.00 C ATOM 181 SG CYS A 16 3.676 -5.818 8.715 1.00 0.00 S ATOM 0 H CYS A 16 4.808 -4.487 6.245 1.00 0.00 H new ATOM 0 HA CYS A 16 7.116 -6.055 7.241 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.943 -6.409 9.268 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.792 -4.693 8.942 1.00 0.00 H new ATOM 186 N ASP A 17 5.657 -8.294 7.174 1.00 0.00 N ATOM 187 CA ASP A 17 5.110 -9.554 6.684 1.00 0.00 C ATOM 188 C ASP A 17 3.824 -9.911 7.422 1.00 0.00 C ATOM 189 O ASP A 17 3.861 -10.412 8.547 1.00 0.00 O ATOM 190 CB ASP A 17 6.135 -10.678 6.846 1.00 0.00 C ATOM 191 CG ASP A 17 7.463 -10.348 6.194 1.00 0.00 C ATOM 192 OD1 ASP A 17 8.263 -9.616 6.814 1.00 0.00 O ATOM 193 OD2 ASP A 17 7.704 -10.823 5.065 1.00 0.00 O ATOM 0 H ASP A 17 6.237 -8.382 8.008 1.00 0.00 H new ATOM 0 HA ASP A 17 4.879 -9.434 5.625 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.293 -10.872 7.907 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.737 -11.594 6.410 1.00 0.00 H new ATOM 198 N CYS A 18 2.689 -9.650 6.783 1.00 0.00 N ATOM 199 CA CYS A 18 1.390 -9.942 7.381 1.00 0.00 C ATOM 200 C CYS A 18 0.334 -10.163 6.303 1.00 0.00 C ATOM 201 O CYS A 18 0.100 -9.296 5.462 1.00 0.00 O ATOM 202 CB CYS A 18 0.963 -8.801 8.305 1.00 0.00 C ATOM 203 SG CYS A 18 -0.186 -9.299 9.610 1.00 0.00 S ATOM 0 H CYS A 18 2.641 -9.237 5.852 1.00 0.00 H new ATOM 0 HA CYS A 18 1.483 -10.857 7.966 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.852 -8.367 8.764 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.499 -8.017 7.706 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.487 -8.267 10.340 1.00 0.00 H new ATOM 209 N ARG A 19 -0.300 -11.331 6.335 1.00 0.00 N ATOM 210 CA ARG A 19 -1.330 -11.668 5.359 1.00 0.00 C ATOM 211 C ARG A 19 -2.697 -11.166 5.816 1.00 0.00 C ATOM 212 O ARG A 19 -2.971 -11.085 7.013 1.00 0.00 O ATOM 213 CB ARG A 19 -1.378 -13.181 5.138 1.00 0.00 C ATOM 214 CG ARG A 19 -2.060 -13.940 6.264 1.00 0.00 C ATOM 215 CD ARG A 19 -3.566 -13.997 6.066 1.00 0.00 C ATOM 216 NE ARG A 19 -4.164 -15.145 6.740 1.00 0.00 N ATOM 217 CZ ARG A 19 -5.425 -15.526 6.566 1.00 0.00 C ATOM 218 NH1 ARG A 19 -6.216 -14.852 5.743 1.00 0.00 N ATOM 219 NH2 ARG A 19 -5.897 -16.582 7.216 1.00 0.00 N ATOM 0 H ARG A 19 -0.119 -12.059 7.026 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.078 -11.178 4.418 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.901 -13.387 4.204 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.361 -13.555 5.023 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.660 -14.953 6.316 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.835 -13.460 7.216 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.016 -13.079 6.445 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.790 -14.045 5.000 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.582 -15.685 7.380 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.857 -14.039 5.242 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.184 -15.146 5.611 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.292 -17.103 7.851 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.865 -16.873 7.081 1.00 0.00 H new ATOM 233 N PHE A 20 -3.550 -10.831 4.854 1.00 0.00 N ATOM 234 CA PHE A 20 -4.888 -10.335 5.157 1.00 0.00 C ATOM 235 C PHE A 20 -5.930 -11.002 4.264 1.00 0.00 C ATOM 236 O PHE A 20 -5.597 -11.587 3.233 1.00 0.00 O ATOM 237 CB PHE A 20 -4.945 -8.817 4.980 1.00 0.00 C ATOM 238 CG PHE A 20 -4.010 -8.072 5.890 1.00 0.00 C ATOM 239 CD1 PHE A 20 -2.649 -8.040 5.632 1.00 0.00 C ATOM 240 CD2 PHE A 20 -4.493 -7.403 7.004 1.00 0.00 C ATOM 241 CE1 PHE A 20 -1.787 -7.355 6.468 1.00 0.00 C ATOM 242 CE2 PHE A 20 -3.636 -6.716 7.842 1.00 0.00 C ATOM 243 CZ PHE A 20 -2.281 -6.693 7.574 1.00 0.00 C ATOM 0 H PHE A 20 -3.339 -10.894 3.858 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.113 -10.581 6.195 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.706 -8.571 3.946 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.964 -8.476 5.161 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.257 -8.556 4.768 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -5.551 -7.419 7.219 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.728 -7.338 6.256 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.025 -6.197 8.706 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.609 -6.158 8.229 1.00 0.00 H new ATOM 253 N SER A 21 -7.193 -10.910 4.668 1.00 0.00 N ATOM 254 CA SER A 21 -8.284 -11.507 3.907 1.00 0.00 C ATOM 255 C SER A 21 -8.716 -10.591 2.766 1.00 0.00 C ATOM 256 O SER A 21 -8.823 -11.021 1.618 1.00 0.00 O ATOM 257 CB SER A 21 -9.474 -11.796 4.824 1.00 0.00 C ATOM 258 OG SER A 21 -9.959 -10.605 5.420 1.00 0.00 O ATOM 0 H SER A 21 -7.486 -10.428 5.518 1.00 0.00 H new ATOM 0 HA SER A 21 -7.927 -12.444 3.481 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.271 -12.271 4.252 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.176 -12.500 5.601 1.00 0.00 H new ATOM 0 HG SER A 21 -10.720 -10.816 6.000 1.00 0.00 H new ATOM 264 N GLU A 22 -8.964 -9.327 3.092 1.00 0.00 N ATOM 265 CA GLU A 22 -9.386 -8.350 2.095 1.00 0.00 C ATOM 266 C GLU A 22 -8.377 -7.210 1.990 1.00 0.00 C ATOM 267 O GLU A 22 -7.539 -7.027 2.872 1.00 0.00 O ATOM 268 CB GLU A 22 -10.767 -7.793 2.447 1.00 0.00 C ATOM 269 CG GLU A 22 -11.870 -8.838 2.417 1.00 0.00 C ATOM 270 CD GLU A 22 -13.253 -8.223 2.316 1.00 0.00 C ATOM 271 OE1 GLU A 22 -13.414 -7.056 2.729 1.00 0.00 O ATOM 272 OE2 GLU A 22 -14.173 -8.909 1.824 1.00 0.00 O ATOM 0 H GLU A 22 -8.880 -8.955 4.038 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.441 -8.854 1.130 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.727 -7.347 3.441 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.016 -6.994 1.749 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.710 -9.505 1.570 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.812 -9.448 3.319 1.00 0.00 H new ATOM 279 N GLU A 23 -8.467 -6.447 0.905 1.00 0.00 N ATOM 280 CA GLU A 23 -7.561 -5.325 0.684 1.00 0.00 C ATOM 281 C GLU A 23 -7.753 -4.253 1.752 1.00 0.00 C ATOM 282 O GLU A 23 -6.784 -3.717 2.290 1.00 0.00 O ATOM 283 CB GLU A 23 -7.788 -4.724 -0.704 1.00 0.00 C ATOM 284 CG GLU A 23 -6.825 -3.599 -1.045 1.00 0.00 C ATOM 285 CD GLU A 23 -7.328 -2.243 -0.589 1.00 0.00 C ATOM 286 OE1 GLU A 23 -7.272 -1.968 0.628 1.00 0.00 O ATOM 287 OE2 GLU A 23 -7.778 -1.456 -1.449 1.00 0.00 O ATOM 0 H GLU A 23 -9.157 -6.585 0.166 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.539 -5.698 0.748 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.693 -5.511 -1.452 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.809 -4.348 -0.765 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.859 -3.799 -0.581 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.663 -3.579 -2.123 1.00 0.00 H new ATOM 294 N ALA A 24 -9.010 -3.944 2.054 1.00 0.00 N ATOM 295 CA ALA A 24 -9.329 -2.937 3.058 1.00 0.00 C ATOM 296 C ALA A 24 -8.615 -3.227 4.374 1.00 0.00 C ATOM 297 O ALA A 24 -7.992 -2.343 4.961 1.00 0.00 O ATOM 298 CB ALA A 24 -10.833 -2.868 3.276 1.00 0.00 C ATOM 0 H ALA A 24 -9.824 -4.377 1.617 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.981 -1.971 2.691 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.057 -2.112 4.028 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.325 -2.605 2.339 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.196 -3.838 3.617 1.00 0.00 H new ATOM 304 N SER A 25 -8.710 -4.472 4.831 1.00 0.00 N ATOM 305 CA SER A 25 -8.076 -4.878 6.080 1.00 0.00 C ATOM 306 C SER A 25 -6.608 -4.464 6.104 1.00 0.00 C ATOM 307 O SER A 25 -6.150 -3.808 7.040 1.00 0.00 O ATOM 308 CB SER A 25 -8.194 -6.391 6.269 1.00 0.00 C ATOM 309 OG SER A 25 -8.074 -6.746 7.635 1.00 0.00 O ATOM 0 H SER A 25 -9.220 -5.216 4.355 1.00 0.00 H new ATOM 0 HA SER A 25 -8.591 -4.376 6.899 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.154 -6.735 5.884 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.420 -6.894 5.690 1.00 0.00 H new ATOM 0 HG SER A 25 -8.155 -7.718 7.729 1.00 0.00 H new ATOM 315 N LEU A 26 -5.874 -4.852 5.066 1.00 0.00 N ATOM 316 CA LEU A 26 -4.456 -4.523 4.966 1.00 0.00 C ATOM 317 C LEU A 26 -4.234 -3.021 5.117 1.00 0.00 C ATOM 318 O LEU A 26 -3.513 -2.575 6.009 1.00 0.00 O ATOM 319 CB LEU A 26 -3.895 -5.001 3.626 1.00 0.00 C ATOM 320 CG LEU A 26 -2.546 -4.411 3.214 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.405 -5.256 3.757 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.453 -4.297 1.699 1.00 0.00 C ATOM 0 H LEU A 26 -6.237 -5.394 4.282 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.932 -5.032 5.775 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.799 -6.086 3.662 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.622 -4.771 2.848 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.465 -3.411 3.639 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.453 -4.820 3.453 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.460 -5.285 4.845 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.483 -6.269 3.362 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.486 -3.875 1.425 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.557 -5.286 1.253 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.249 -3.648 1.333 1.00 0.00 H new ATOM 334 N LYS A 27 -4.861 -2.245 4.239 1.00 0.00 N ATOM 335 CA LYS A 27 -4.736 -0.793 4.275 1.00 0.00 C ATOM 336 C LYS A 27 -4.828 -0.274 5.707 1.00 0.00 C ATOM 337 O LYS A 27 -3.892 0.344 6.215 1.00 0.00 O ATOM 338 CB LYS A 27 -5.823 -0.145 3.416 1.00 0.00 C ATOM 339 CG LYS A 27 -5.433 0.010 1.956 1.00 0.00 C ATOM 340 CD LYS A 27 -6.435 0.866 1.199 1.00 0.00 C ATOM 341 CE LYS A 27 -5.884 1.308 -0.149 1.00 0.00 C ATOM 342 NZ LYS A 27 -6.970 1.686 -1.094 1.00 0.00 N ATOM 0 H LYS A 27 -5.461 -2.598 3.494 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.758 -0.528 3.873 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.730 -0.746 3.479 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.061 0.836 3.826 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.443 0.462 1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.367 -0.973 1.490 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.357 0.303 1.050 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.690 1.743 1.795 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.214 2.156 -0.007 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.291 0.502 -0.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.560 2.169 -1.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.471 0.830 -1.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.639 2.323 -0.617 1.00 0.00 H new ATOM 356 N ARG A 28 -5.961 -0.530 6.352 1.00 0.00 N ATOM 357 CA ARG A 28 -6.175 -0.089 7.725 1.00 0.00 C ATOM 358 C ARG A 28 -4.968 -0.422 8.597 1.00 0.00 C ATOM 359 O ARG A 28 -4.468 0.429 9.335 1.00 0.00 O ATOM 360 CB ARG A 28 -7.431 -0.744 8.304 1.00 0.00 C ATOM 361 CG ARG A 28 -7.816 -0.215 9.676 1.00 0.00 C ATOM 362 CD ARG A 28 -8.883 -1.080 10.327 1.00 0.00 C ATOM 363 NE ARG A 28 -8.326 -2.309 10.886 1.00 0.00 N ATOM 364 CZ ARG A 28 -9.064 -3.352 11.250 1.00 0.00 C ATOM 365 NH1 ARG A 28 -10.382 -3.315 11.115 1.00 0.00 N ATOM 366 NH2 ARG A 28 -8.483 -4.435 11.751 1.00 0.00 N ATOM 0 H ARG A 28 -6.745 -1.041 5.946 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.308 0.993 7.716 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.262 -0.587 7.617 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.272 -1.820 8.370 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.934 -0.181 10.315 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.182 0.808 9.583 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.376 -0.514 11.117 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.646 -1.330 9.590 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.315 -2.370 11.003 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.832 -2.484 10.731 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.946 -4.117 11.395 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.469 -4.467 11.857 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.050 -5.235 12.030 1.00 0.00 H new ATOM 380 N HIS A 29 -4.503 -1.664 8.507 1.00 0.00 N ATOM 381 CA HIS A 29 -3.354 -2.109 9.288 1.00 0.00 C ATOM 382 C HIS A 29 -2.156 -1.192 9.062 1.00 0.00 C ATOM 383 O HIS A 29 -1.485 -0.783 10.011 1.00 0.00 O ATOM 384 CB HIS A 29 -2.987 -3.547 8.920 1.00 0.00 C ATOM 385 CG HIS A 29 -1.542 -3.871 9.141 1.00 0.00 C ATOM 386 ND1 HIS A 29 -1.074 -4.484 10.285 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.458 -3.666 8.356 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.234 -4.640 10.194 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.633 -4.152 9.033 1.00 0.00 N ATOM 0 H HIS A 29 -4.904 -2.380 7.901 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.625 -2.070 10.343 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.598 -4.231 9.508 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.234 -3.720 7.872 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.649 -4.772 11.077 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.453 -3.206 7.379 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.870 -5.090 10.942 1.00 0.00 H new ATOM 397 N THR A 30 -1.891 -0.872 7.799 1.00 0.00 N ATOM 398 CA THR A 30 -0.773 -0.006 7.448 1.00 0.00 C ATOM 399 C THR A 30 -1.006 1.418 7.939 1.00 0.00 C ATOM 400 O THR A 30 -0.086 2.077 8.425 1.00 0.00 O ATOM 401 CB THR A 30 -0.538 0.020 5.926 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.269 -1.303 5.449 1.00 0.00 O ATOM 403 CG2 THR A 30 0.622 0.937 5.573 1.00 0.00 C ATOM 0 H THR A 30 -2.436 -1.200 7.002 1.00 0.00 H new ATOM 0 HA THR A 30 0.110 -0.417 7.937 1.00 0.00 H new ATOM 0 HB THR A 30 -1.440 0.402 5.448 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.122 -1.278 4.480 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.769 0.939 4.493 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.401 1.949 5.911 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.529 0.581 6.062 1.00 0.00 H new ATOM 411 N LEU A 31 -2.242 1.889 7.810 1.00 0.00 N ATOM 412 CA LEU A 31 -2.597 3.236 8.242 1.00 0.00 C ATOM 413 C LEU A 31 -2.220 3.456 9.703 1.00 0.00 C ATOM 414 O LEU A 31 -1.636 4.481 10.056 1.00 0.00 O ATOM 415 CB LEU A 31 -4.094 3.478 8.047 1.00 0.00 C ATOM 416 CG LEU A 31 -4.687 4.666 8.806 1.00 0.00 C ATOM 417 CD1 LEU A 31 -4.154 5.976 8.247 1.00 0.00 C ATOM 418 CD2 LEU A 31 -6.207 4.635 8.741 1.00 0.00 C ATOM 0 H LEU A 31 -3.015 1.357 7.410 1.00 0.00 H new ATOM 0 HA LEU A 31 -2.039 3.946 7.631 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.283 3.622 6.983 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.629 2.577 8.347 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.386 4.592 9.851 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.587 6.810 8.799 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.069 5.999 8.346 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.424 6.059 7.194 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.612 5.488 9.286 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.528 4.684 7.700 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.572 3.711 9.190 1.00 0.00 H new ATOM 430 N GLN A 32 -2.558 2.488 10.548 1.00 0.00 N ATOM 431 CA GLN A 32 -2.254 2.576 11.972 1.00 0.00 C ATOM 432 C GLN A 32 -0.863 2.023 12.267 1.00 0.00 C ATOM 433 O GLN A 32 -0.006 2.724 12.806 1.00 0.00 O ATOM 434 CB GLN A 32 -3.301 1.815 12.787 1.00 0.00 C ATOM 435 CG GLN A 32 -4.512 2.655 13.158 1.00 0.00 C ATOM 436 CD GLN A 32 -4.301 3.454 14.429 1.00 0.00 C ATOM 437 OE1 GLN A 32 -4.391 2.918 15.534 1.00 0.00 O ATOM 438 NE2 GLN A 32 -4.018 4.743 14.279 1.00 0.00 N ATOM 0 H GLN A 32 -3.042 1.634 10.272 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.275 3.628 12.258 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.632 0.947 12.217 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.837 1.439 13.699 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.741 3.337 12.339 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.377 2.004 13.282 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.953 5.145 13.344 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.865 5.330 15.099 1.00 0.00 H new ATOM 447 N THR A 33 -0.645 0.761 11.910 1.00 0.00 N ATOM 448 CA THR A 33 0.641 0.114 12.137 1.00 0.00 C ATOM 449 C THR A 33 1.781 0.934 11.546 1.00 0.00 C ATOM 450 O THR A 33 2.755 1.247 12.231 1.00 0.00 O ATOM 451 CB THR A 33 0.672 -1.301 11.530 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.458 -2.054 11.984 1.00 0.00 O ATOM 453 CG2 THR A 33 1.956 -2.024 11.910 1.00 0.00 C ATOM 0 H THR A 33 -1.343 0.167 11.462 1.00 0.00 H new ATOM 0 HA THR A 33 0.772 0.041 13.217 1.00 0.00 H new ATOM 0 HB THR A 33 0.633 -1.208 10.445 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.238 -1.839 11.431 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.956 -3.021 11.470 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.813 -1.463 11.537 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.020 -2.106 12.995 1.00 0.00 H new ATOM 461 N HIS A 34 1.655 1.280 10.268 1.00 0.00 N ATOM 462 CA HIS A 34 2.676 2.066 9.585 1.00 0.00 C ATOM 463 C HIS A 34 2.152 3.457 9.242 1.00 0.00 C ATOM 464 O HIS A 34 1.685 3.698 8.128 1.00 0.00 O ATOM 465 CB HIS A 34 3.131 1.352 8.312 1.00 0.00 C ATOM 466 CG HIS A 34 3.351 -0.118 8.495 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.333 -0.636 9.314 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.709 -1.183 7.962 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.285 -1.955 9.275 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.308 -2.313 8.462 1.00 0.00 N ATOM 0 H HIS A 34 0.856 1.028 9.685 1.00 0.00 H new ATOM 0 HA HIS A 34 3.527 2.173 10.257 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.384 1.505 7.533 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.056 1.808 7.960 1.00 0.00 H new ATOM 0 HD1 HIS A 34 4.993 -0.086 9.864 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.879 -1.150 7.271 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.935 -2.627 9.816 1.00 0.00 H new ATOM 478 N SER A 35 2.231 4.369 10.206 1.00 0.00 N ATOM 479 CA SER A 35 1.760 5.735 10.008 1.00 0.00 C ATOM 480 C SER A 35 2.694 6.501 9.075 1.00 0.00 C ATOM 481 O SER A 35 3.913 6.335 9.125 1.00 0.00 O ATOM 482 CB SER A 35 1.654 6.460 11.350 1.00 0.00 C ATOM 483 OG SER A 35 1.099 7.754 11.189 1.00 0.00 O ATOM 0 H SER A 35 2.617 4.186 11.132 1.00 0.00 H new ATOM 0 HA SER A 35 0.772 5.690 9.549 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.035 5.878 12.033 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.642 6.539 11.803 1.00 0.00 H new ATOM 0 HG SER A 35 1.040 8.196 12.062 1.00 0.00 H new ATOM 489 N ASP A 36 2.112 7.340 8.225 1.00 0.00 N ATOM 490 CA ASP A 36 2.890 8.133 7.281 1.00 0.00 C ATOM 491 C ASP A 36 2.851 9.612 7.652 1.00 0.00 C ATOM 492 O ASP A 36 1.843 10.289 7.444 1.00 0.00 O ATOM 493 CB ASP A 36 2.361 7.937 5.860 1.00 0.00 C ATOM 494 CG ASP A 36 2.767 6.600 5.270 1.00 0.00 C ATOM 495 OD1 ASP A 36 3.030 5.663 6.052 1.00 0.00 O ATOM 496 OD2 ASP A 36 2.821 6.491 4.027 1.00 0.00 O ATOM 0 H ASP A 36 1.104 7.488 8.171 1.00 0.00 H new ATOM 0 HA ASP A 36 3.925 7.793 7.325 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.274 8.013 5.867 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.733 8.740 5.223 1.00 0.00 H new ATOM 501 N LYS A 37 3.953 10.108 8.204 1.00 0.00 N ATOM 502 CA LYS A 37 4.046 11.507 8.605 1.00 0.00 C ATOM 503 C LYS A 37 4.626 12.358 7.480 1.00 0.00 C ATOM 504 O LYS A 37 4.071 13.399 7.127 1.00 0.00 O ATOM 505 CB LYS A 37 4.911 11.643 9.860 1.00 0.00 C ATOM 506 CG LYS A 37 4.149 11.409 11.153 1.00 0.00 C ATOM 507 CD LYS A 37 3.945 9.926 11.418 1.00 0.00 C ATOM 508 CE LYS A 37 5.185 9.294 12.031 1.00 0.00 C ATOM 509 NZ LYS A 37 5.030 7.823 12.203 1.00 0.00 N ATOM 0 H LYS A 37 4.795 9.561 8.384 1.00 0.00 H new ATOM 0 HA LYS A 37 3.040 11.864 8.825 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.736 10.933 9.801 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.350 12.641 9.882 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.694 11.857 11.984 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.181 11.907 11.101 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.096 9.788 12.088 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.700 9.419 10.485 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.048 9.497 11.396 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.386 9.754 12.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.896 7.429 12.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.222 7.630 12.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.863 7.381 11.277 1.00 0.00 H new ATOM 523 N SER A 38 5.744 11.908 6.920 1.00 0.00 N ATOM 524 CA SER A 38 6.400 12.630 5.836 1.00 0.00 C ATOM 525 C SER A 38 5.394 13.025 4.759 1.00 0.00 C ATOM 526 O SER A 38 4.731 12.172 4.170 1.00 0.00 O ATOM 527 CB SER A 38 7.510 11.773 5.223 1.00 0.00 C ATOM 528 OG SER A 38 6.985 10.581 4.664 1.00 0.00 O ATOM 0 H SER A 38 6.215 11.047 7.199 1.00 0.00 H new ATOM 0 HA SER A 38 6.838 13.538 6.250 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.029 12.342 4.452 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.247 11.526 5.987 1.00 0.00 H new ATOM 0 HG SER A 38 6.090 10.755 4.304 1.00 0.00 H new ATOM 534 N GLY A 39 5.286 14.326 4.507 1.00 0.00 N ATOM 535 CA GLY A 39 4.359 14.813 3.503 1.00 0.00 C ATOM 536 C GLY A 39 4.256 16.325 3.493 1.00 0.00 C ATOM 537 O GLY A 39 5.152 17.033 3.953 1.00 0.00 O ATOM 0 H GLY A 39 5.824 15.051 4.981 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.679 14.467 2.520 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.373 14.386 3.686 1.00 0.00 H new ATOM 541 N PRO A 40 3.141 16.843 2.956 1.00 0.00 N ATOM 542 CA PRO A 40 2.899 18.286 2.874 1.00 0.00 C ATOM 543 C PRO A 40 2.647 18.910 4.242 1.00 0.00 C ATOM 544 O PRO A 40 1.540 18.837 4.774 1.00 0.00 O ATOM 545 CB PRO A 40 1.645 18.386 2.002 1.00 0.00 C ATOM 546 CG PRO A 40 0.948 17.082 2.189 1.00 0.00 C ATOM 547 CD PRO A 40 2.032 16.059 2.388 1.00 0.00 C ATOM 0 HA PRO A 40 3.759 18.821 2.471 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.014 19.220 2.310 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.903 18.551 0.956 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.281 17.116 3.050 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.336 16.838 1.321 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.715 15.264 3.063 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.315 15.585 1.448 1.00 0.00 H new ATOM 555 N SER A 41 3.682 19.525 4.807 1.00 0.00 N ATOM 556 CA SER A 41 3.573 20.159 6.115 1.00 0.00 C ATOM 557 C SER A 41 3.451 21.674 5.976 1.00 0.00 C ATOM 558 O SER A 41 2.664 22.311 6.677 1.00 0.00 O ATOM 559 CB SER A 41 4.789 19.812 6.976 1.00 0.00 C ATOM 560 OG SER A 41 5.976 20.357 6.426 1.00 0.00 O ATOM 0 H SER A 41 4.605 19.597 4.379 1.00 0.00 H new ATOM 0 HA SER A 41 2.673 19.782 6.600 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.644 20.194 7.986 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.885 18.729 7.055 1.00 0.00 H new ATOM 0 HG SER A 41 6.738 20.123 6.996 1.00 0.00 H new ATOM 566 N SER A 42 4.234 22.243 5.066 1.00 0.00 N ATOM 567 CA SER A 42 4.217 23.683 4.837 1.00 0.00 C ATOM 568 C SER A 42 2.834 24.146 4.389 1.00 0.00 C ATOM 569 O SER A 42 2.312 23.687 3.374 1.00 0.00 O ATOM 570 CB SER A 42 5.260 24.066 3.785 1.00 0.00 C ATOM 571 OG SER A 42 6.575 23.865 4.274 1.00 0.00 O ATOM 0 H SER A 42 4.888 21.729 4.475 1.00 0.00 H new ATOM 0 HA SER A 42 4.460 24.178 5.777 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.109 23.471 2.885 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.129 25.111 3.502 1.00 0.00 H new ATOM 0 HG SER A 42 7.223 24.115 3.583 1.00 0.00 H new ATOM 577 N GLY A 43 2.245 25.058 5.156 1.00 0.00 N ATOM 578 CA GLY A 43 0.928 25.569 4.824 1.00 0.00 C ATOM 579 C GLY A 43 0.185 26.091 6.038 1.00 0.00 C ATOM 580 O GLY A 43 0.582 27.117 6.587 1.00 0.00 O ATOM 0 H GLY A 43 2.657 25.452 6.002 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.027 26.369 4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.342 24.778 4.356 1.00 0.00 H new TER 584 GLY A 43 HETATM 585 ZN ZN A 201 2.413 -4.078 8.113 1.00 0.00 ZN