USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 280 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 Set 1.1: A 13 GLN : amide:sc= -0.134 X(o=-0.13,f=-0.0043) USER MOD Set 1.2: A 15 TYR OH : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 5 SER OG : rot 10:sc= 0.529 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 36:sc= 0.386 USER MOD Single : A 17 SER OG : rot 180:sc= 0.301 USER MOD Single : A 19 GLN : amide:sc= -0.0258 X(o=-0.026,f=-0.026) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 30:sc= -0.518 USER MOD Single : A 26 ASN : amide:sc= -1.8! C(o=-1.8!,f=-9.6!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.7 K(o=-1.7,f=-5.4!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -171:sc= 1.11 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.452 -7.747 -18.269 1.00 0.00 N ATOM 2 CA GLY A 1 -9.597 -8.705 -17.592 1.00 0.00 C ATOM 3 C GLY A 1 -9.663 -8.576 -16.083 1.00 0.00 C ATOM 4 O GLY A 1 -10.524 -9.176 -15.439 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.371 -7.876 -19.298 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.439 -7.896 -17.978 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.159 -6.781 -18.017 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.889 -9.715 -17.880 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.567 -8.564 -17.921 1.00 0.00 H new ATOM 8 N SER A 2 -8.751 -7.792 -15.518 1.00 0.00 N ATOM 9 CA SER A 2 -8.706 -7.591 -14.074 1.00 0.00 C ATOM 10 C SER A 2 -8.621 -6.106 -13.735 1.00 0.00 C ATOM 11 O SER A 2 -8.291 -5.281 -14.587 1.00 0.00 O ATOM 12 CB SER A 2 -7.510 -8.332 -13.472 1.00 0.00 C ATOM 13 OG SER A 2 -7.722 -9.733 -13.481 1.00 0.00 O ATOM 0 H SER A 2 -8.034 -7.286 -16.037 1.00 0.00 H new ATOM 0 HA SER A 2 -9.625 -7.992 -13.647 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.609 -8.094 -14.037 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.345 -7.992 -12.450 1.00 0.00 H new ATOM 0 HG SER A 2 -6.943 -10.184 -13.093 1.00 0.00 H new ATOM 19 N SER A 3 -8.921 -5.773 -12.484 1.00 0.00 N ATOM 20 CA SER A 3 -8.883 -4.387 -12.031 1.00 0.00 C ATOM 21 C SER A 3 -8.905 -4.312 -10.508 1.00 0.00 C ATOM 22 O SER A 3 -9.307 -5.260 -9.834 1.00 0.00 O ATOM 23 CB SER A 3 -10.066 -3.607 -12.609 1.00 0.00 C ATOM 24 OG SER A 3 -11.265 -3.915 -11.919 1.00 0.00 O ATOM 0 H SER A 3 -9.193 -6.444 -11.766 1.00 0.00 H new ATOM 0 HA SER A 3 -7.954 -3.940 -12.385 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.868 -2.537 -12.542 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.180 -3.844 -13.667 1.00 0.00 H new ATOM 0 HG SER A 3 -12.006 -3.403 -12.306 1.00 0.00 H new ATOM 30 N GLY A 4 -8.470 -3.176 -9.971 1.00 0.00 N ATOM 31 CA GLY A 4 -8.448 -2.997 -8.531 1.00 0.00 C ATOM 32 C GLY A 4 -7.459 -1.934 -8.094 1.00 0.00 C ATOM 33 O GLY A 4 -7.852 -0.835 -7.704 1.00 0.00 O ATOM 0 H GLY A 4 -8.133 -2.377 -10.507 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.446 -2.724 -8.187 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.194 -3.944 -8.054 1.00 0.00 H new ATOM 37 N SER A 5 -6.173 -2.263 -8.158 1.00 0.00 N ATOM 38 CA SER A 5 -5.125 -1.330 -7.760 1.00 0.00 C ATOM 39 C SER A 5 -3.810 -1.661 -8.458 1.00 0.00 C ATOM 40 O SER A 5 -3.626 -2.765 -8.970 1.00 0.00 O ATOM 41 CB SER A 5 -4.933 -1.362 -6.243 1.00 0.00 C ATOM 42 OG SER A 5 -6.005 -0.717 -5.579 1.00 0.00 O ATOM 0 H SER A 5 -5.832 -3.168 -8.481 1.00 0.00 H new ATOM 0 HA SER A 5 -5.432 -0.328 -8.058 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.861 -2.396 -5.904 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.994 -0.875 -5.982 1.00 0.00 H new ATOM 0 HG SER A 5 -6.721 -0.529 -6.221 1.00 0.00 H new ATOM 48 N SER A 6 -2.896 -0.695 -8.474 1.00 0.00 N ATOM 49 CA SER A 6 -1.598 -0.881 -9.113 1.00 0.00 C ATOM 50 C SER A 6 -0.597 -1.495 -8.139 1.00 0.00 C ATOM 51 O SER A 6 -0.057 -2.573 -8.383 1.00 0.00 O ATOM 52 CB SER A 6 -1.067 0.455 -9.634 1.00 0.00 C ATOM 53 OG SER A 6 0.310 0.365 -9.959 1.00 0.00 O ATOM 0 H SER A 6 -3.031 0.224 -8.052 1.00 0.00 H new ATOM 0 HA SER A 6 -1.727 -1.564 -9.952 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.633 0.756 -10.516 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.216 1.228 -8.880 1.00 0.00 H new ATOM 0 HG SER A 6 0.625 1.232 -10.291 1.00 0.00 H new ATOM 59 N GLY A 7 -0.354 -0.798 -7.032 1.00 0.00 N ATOM 60 CA GLY A 7 0.582 -1.289 -6.037 1.00 0.00 C ATOM 61 C GLY A 7 1.665 -0.279 -5.713 1.00 0.00 C ATOM 62 O GLY A 7 2.210 0.368 -6.608 1.00 0.00 O ATOM 0 H GLY A 7 -0.788 0.097 -6.807 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.040 -1.541 -5.126 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.043 -2.208 -6.398 1.00 0.00 H new ATOM 66 N LEU A 8 1.978 -0.142 -4.429 1.00 0.00 N ATOM 67 CA LEU A 8 3.002 0.798 -3.988 1.00 0.00 C ATOM 68 C LEU A 8 4.165 0.065 -3.325 1.00 0.00 C ATOM 69 O LEU A 8 4.007 -1.018 -2.760 1.00 0.00 O ATOM 70 CB LEU A 8 2.404 1.815 -3.014 1.00 0.00 C ATOM 71 CG LEU A 8 0.999 2.316 -3.346 1.00 0.00 C ATOM 72 CD1 LEU A 8 0.541 3.341 -2.320 1.00 0.00 C ATOM 73 CD2 LEU A 8 0.962 2.909 -4.748 1.00 0.00 C ATOM 0 H LEU A 8 1.537 -0.670 -3.676 1.00 0.00 H new ATOM 0 HA LEU A 8 3.380 1.323 -4.865 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.383 1.368 -2.020 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.072 2.675 -2.962 1.00 0.00 H new ATOM 0 HG LEU A 8 0.315 1.468 -3.313 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.461 3.686 -2.573 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.529 2.885 -1.330 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.227 4.188 -2.320 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.046 3.261 -4.968 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.659 3.745 -4.808 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.246 2.147 -5.473 1.00 0.00 H new ATOM 85 N PRO A 9 5.361 0.668 -3.393 1.00 0.00 N ATOM 86 CA PRO A 9 6.572 0.092 -2.802 1.00 0.00 C ATOM 87 C PRO A 9 6.540 0.110 -1.278 1.00 0.00 C ATOM 88 O PRO A 9 5.852 0.921 -0.657 1.00 0.00 O ATOM 89 CB PRO A 9 7.688 1.001 -3.324 1.00 0.00 C ATOM 90 CG PRO A 9 7.017 2.301 -3.605 1.00 0.00 C ATOM 91 CD PRO A 9 5.622 1.960 -4.050 1.00 0.00 C ATOM 0 HA PRO A 9 6.696 -0.957 -3.070 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.482 1.117 -2.586 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.146 0.589 -4.223 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.000 2.931 -2.716 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.549 2.855 -4.378 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.904 2.720 -3.741 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.554 1.880 -5.135 1.00 0.00 H new ATOM 99 N PRO A 10 7.300 -0.804 -0.658 1.00 0.00 N ATOM 100 CA PRO A 10 7.376 -0.913 0.802 1.00 0.00 C ATOM 101 C PRO A 10 8.107 0.267 1.434 1.00 0.00 C ATOM 102 O PRO A 10 9.323 0.232 1.615 1.00 0.00 O ATOM 103 CB PRO A 10 8.162 -2.208 1.021 1.00 0.00 C ATOM 104 CG PRO A 10 8.974 -2.372 -0.216 1.00 0.00 C ATOM 105 CD PRO A 10 8.146 -1.802 -1.334 1.00 0.00 C ATOM 0 HA PRO A 10 6.388 -0.915 1.262 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.796 -2.141 1.905 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.494 -3.056 1.171 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.926 -1.849 -0.130 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.203 -3.422 -0.396 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.769 -1.346 -2.103 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.548 -2.571 -1.823 1.00 0.00 H new ATOM 113 N GLY A 11 7.356 1.312 1.768 1.00 0.00 N ATOM 114 CA GLY A 11 7.951 2.488 2.377 1.00 0.00 C ATOM 115 C GLY A 11 7.052 3.705 2.286 1.00 0.00 C ATOM 116 O GLY A 11 7.125 4.603 3.125 1.00 0.00 O ATOM 0 H GLY A 11 6.347 1.366 1.628 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.170 2.280 3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.901 2.705 1.889 1.00 0.00 H new ATOM 120 N TRP A 12 6.202 3.736 1.265 1.00 0.00 N ATOM 121 CA TRP A 12 5.286 4.854 1.067 1.00 0.00 C ATOM 122 C TRP A 12 4.004 4.655 1.867 1.00 0.00 C ATOM 123 O TRP A 12 3.553 3.526 2.062 1.00 0.00 O ATOM 124 CB TRP A 12 4.956 5.012 -0.418 1.00 0.00 C ATOM 125 CG TRP A 12 6.001 5.769 -1.181 1.00 0.00 C ATOM 126 CD1 TRP A 12 7.216 5.301 -1.592 1.00 0.00 C ATOM 127 CD2 TRP A 12 5.923 7.129 -1.621 1.00 0.00 C ATOM 128 NE1 TRP A 12 7.898 6.287 -2.262 1.00 0.00 N ATOM 129 CE2 TRP A 12 7.126 7.419 -2.294 1.00 0.00 C ATOM 130 CE3 TRP A 12 4.953 8.130 -1.515 1.00 0.00 C ATOM 131 CZ2 TRP A 12 7.383 8.667 -2.856 1.00 0.00 C ATOM 132 CZ3 TRP A 12 5.210 9.368 -2.072 1.00 0.00 C ATOM 133 CH2 TRP A 12 6.416 9.628 -2.736 1.00 0.00 C ATOM 0 H TRP A 12 6.128 3.000 0.562 1.00 0.00 H new ATOM 0 HA TRP A 12 5.776 5.761 1.422 1.00 0.00 H new ATOM 0 HB2 TRP A 12 4.835 4.024 -0.863 1.00 0.00 H new ATOM 0 HB3 TRP A 12 4.000 5.526 -0.518 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.586 4.302 -1.416 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.828 6.192 -2.670 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.019 7.939 -1.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.312 8.869 -3.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.468 10.149 -1.994 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.586 10.606 -3.162 1.00 0.00 H new ATOM 144 N GLN A 13 3.421 5.757 2.328 1.00 0.00 N ATOM 145 CA GLN A 13 2.190 5.701 3.108 1.00 0.00 C ATOM 146 C GLN A 13 0.989 6.105 2.258 1.00 0.00 C ATOM 147 O GLN A 13 1.115 6.897 1.324 1.00 0.00 O ATOM 148 CB GLN A 13 2.295 6.614 4.331 1.00 0.00 C ATOM 149 CG GLN A 13 3.413 6.227 5.285 1.00 0.00 C ATOM 150 CD GLN A 13 3.097 4.974 6.077 1.00 0.00 C ATOM 151 OE1 GLN A 13 2.589 5.045 7.197 1.00 0.00 O ATOM 152 NE2 GLN A 13 3.396 3.817 5.499 1.00 0.00 N ATOM 0 H GLN A 13 3.781 6.699 2.175 1.00 0.00 H new ATOM 0 HA GLN A 13 2.047 4.673 3.442 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.453 7.639 3.996 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.347 6.597 4.869 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.331 6.072 4.719 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.599 7.051 5.974 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.816 3.805 4.570 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.206 2.940 5.984 1.00 0.00 H new ATOM 161 N SER A 14 -0.174 5.555 2.589 1.00 0.00 N ATOM 162 CA SER A 14 -1.398 5.854 1.854 1.00 0.00 C ATOM 163 C SER A 14 -2.451 6.462 2.776 1.00 0.00 C ATOM 164 O SER A 14 -2.892 5.828 3.735 1.00 0.00 O ATOM 165 CB SER A 14 -1.948 4.586 1.199 1.00 0.00 C ATOM 166 OG SER A 14 -2.172 3.570 2.161 1.00 0.00 O ATOM 0 H SER A 14 -0.295 4.900 3.361 1.00 0.00 H new ATOM 0 HA SER A 14 -1.157 6.580 1.077 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.881 4.815 0.683 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.246 4.229 0.445 1.00 0.00 H new ATOM 0 HG SER A 14 -2.481 3.975 2.998 1.00 0.00 H new ATOM 172 N TYR A 15 -2.849 7.694 2.478 1.00 0.00 N ATOM 173 CA TYR A 15 -3.848 8.389 3.281 1.00 0.00 C ATOM 174 C TYR A 15 -5.064 8.758 2.437 1.00 0.00 C ATOM 175 O TYR A 15 -5.083 8.537 1.225 1.00 0.00 O ATOM 176 CB TYR A 15 -3.245 9.648 3.906 1.00 0.00 C ATOM 177 CG TYR A 15 -2.009 9.381 4.734 1.00 0.00 C ATOM 178 CD1 TYR A 15 -2.080 8.630 5.901 1.00 0.00 C ATOM 179 CD2 TYR A 15 -0.769 9.878 4.349 1.00 0.00 C ATOM 180 CE1 TYR A 15 -0.953 8.384 6.662 1.00 0.00 C ATOM 181 CE2 TYR A 15 0.363 9.635 5.103 1.00 0.00 C ATOM 182 CZ TYR A 15 0.266 8.889 6.259 1.00 0.00 C ATOM 183 OH TYR A 15 1.391 8.644 7.013 1.00 0.00 O ATOM 0 H TYR A 15 -2.495 8.232 1.687 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.171 7.716 4.076 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -2.995 10.353 3.113 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.996 10.127 4.534 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.032 8.232 6.219 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.689 10.464 3.445 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.026 7.800 7.567 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.319 10.027 4.789 1.00 0.00 H new ATOM 0 HH TYR A 15 2.167 9.069 6.591 1.00 0.00 H new ATOM 193 N LEU A 16 -6.076 9.323 3.085 1.00 0.00 N ATOM 194 CA LEU A 16 -7.297 9.725 2.396 1.00 0.00 C ATOM 195 C LEU A 16 -7.609 11.196 2.654 1.00 0.00 C ATOM 196 O LEU A 16 -7.452 11.687 3.772 1.00 0.00 O ATOM 197 CB LEU A 16 -8.472 8.856 2.848 1.00 0.00 C ATOM 198 CG LEU A 16 -8.411 7.382 2.443 1.00 0.00 C ATOM 199 CD1 LEU A 16 -9.640 6.640 2.944 1.00 0.00 C ATOM 200 CD2 LEU A 16 -8.284 7.249 0.933 1.00 0.00 C ATOM 0 H LEU A 16 -6.075 9.513 4.087 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.142 9.587 1.326 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.542 8.911 3.934 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.390 9.285 2.447 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.530 6.935 2.902 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.579 5.593 2.647 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.687 6.706 4.031 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.536 7.088 2.514 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.242 6.194 0.663 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.146 7.712 0.453 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.373 7.745 0.599 1.00 0.00 H new ATOM 212 N SER A 17 -8.054 11.893 1.614 1.00 0.00 N ATOM 213 CA SER A 17 -8.387 13.308 1.727 1.00 0.00 C ATOM 214 C SER A 17 -9.593 13.510 2.640 1.00 0.00 C ATOM 215 O SER A 17 -10.394 12.603 2.864 1.00 0.00 O ATOM 216 CB SER A 17 -8.674 13.899 0.346 1.00 0.00 C ATOM 217 OG SER A 17 -10.050 13.794 0.022 1.00 0.00 O ATOM 0 H SER A 17 -8.192 11.501 0.683 1.00 0.00 H new ATOM 0 HA SER A 17 -7.531 13.824 2.163 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.371 14.946 0.325 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.080 13.380 -0.406 1.00 0.00 H new ATOM 0 HG SER A 17 -10.208 14.180 -0.865 1.00 0.00 H new ATOM 223 N PRO A 18 -9.727 14.731 3.180 1.00 0.00 N ATOM 224 CA PRO A 18 -10.832 15.083 4.077 1.00 0.00 C ATOM 225 C PRO A 18 -12.170 15.152 3.349 1.00 0.00 C ATOM 226 O PRO A 18 -13.168 15.603 3.909 1.00 0.00 O ATOM 227 CB PRO A 18 -10.436 16.466 4.601 1.00 0.00 C ATOM 228 CG PRO A 18 -9.548 17.031 3.546 1.00 0.00 C ATOM 229 CD PRO A 18 -8.810 15.861 2.957 1.00 0.00 C ATOM 0 HA PRO A 18 -10.974 14.339 4.861 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -11.312 17.095 4.760 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.918 16.394 5.557 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -10.129 17.550 2.784 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.854 17.758 3.968 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.604 16.008 1.897 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.850 15.703 3.449 1.00 0.00 H new ATOM 237 N GLN A 19 -12.182 14.700 2.099 1.00 0.00 N ATOM 238 CA GLN A 19 -13.398 14.711 1.295 1.00 0.00 C ATOM 239 C GLN A 19 -13.766 13.301 0.844 1.00 0.00 C ATOM 240 O GLN A 19 -14.935 12.999 0.609 1.00 0.00 O ATOM 241 CB GLN A 19 -13.221 15.619 0.076 1.00 0.00 C ATOM 242 CG GLN A 19 -13.612 17.065 0.334 1.00 0.00 C ATOM 243 CD GLN A 19 -15.114 17.262 0.398 1.00 0.00 C ATOM 244 OE1 GLN A 19 -15.675 17.499 1.468 1.00 0.00 O ATOM 245 NE2 GLN A 19 -15.774 17.164 -0.750 1.00 0.00 N ATOM 0 H GLN A 19 -11.364 14.322 1.622 1.00 0.00 H new ATOM 0 HA GLN A 19 -14.208 15.098 1.913 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -12.180 15.584 -0.245 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -13.821 15.230 -0.747 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.166 17.396 1.272 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -13.200 17.695 -0.455 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.269 16.966 -1.614 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -16.786 17.287 -0.768 1.00 0.00 H new ATOM 254 N GLY A 20 -12.758 12.442 0.725 1.00 0.00 N ATOM 255 CA GLY A 20 -12.996 11.074 0.302 1.00 0.00 C ATOM 256 C GLY A 20 -11.930 10.567 -0.649 1.00 0.00 C ATOM 257 O GLY A 20 -11.689 9.363 -0.737 1.00 0.00 O ATOM 0 H GLY A 20 -11.782 12.669 0.914 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.034 10.427 1.179 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.970 11.011 -0.183 1.00 0.00 H new ATOM 261 N ARG A 21 -11.291 11.488 -1.363 1.00 0.00 N ATOM 262 CA ARG A 21 -10.246 11.127 -2.314 1.00 0.00 C ATOM 263 C ARG A 21 -9.119 10.367 -1.622 1.00 0.00 C ATOM 264 O ARG A 21 -8.993 10.403 -0.398 1.00 0.00 O ATOM 265 CB ARG A 21 -9.690 12.381 -2.992 1.00 0.00 C ATOM 266 CG ARG A 21 -9.205 12.140 -4.413 1.00 0.00 C ATOM 267 CD ARG A 21 -10.360 12.139 -5.402 1.00 0.00 C ATOM 268 NE ARG A 21 -10.008 11.473 -6.653 1.00 0.00 N ATOM 269 CZ ARG A 21 -10.904 10.977 -7.499 1.00 0.00 C ATOM 270 NH1 ARG A 21 -12.199 11.071 -7.229 1.00 0.00 N ATOM 271 NH2 ARG A 21 -10.505 10.385 -8.618 1.00 0.00 N ATOM 0 H ARG A 21 -11.478 12.489 -1.301 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.686 10.478 -3.071 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.463 13.149 -3.006 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.864 12.770 -2.396 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.488 12.913 -4.690 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.681 11.186 -4.463 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.220 11.640 -4.955 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.660 13.166 -5.610 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.020 11.384 -6.890 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.509 11.525 -6.370 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.885 10.689 -7.880 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.510 10.311 -8.829 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.194 10.004 -9.267 1.00 0.00 H new ATOM 285 N ARG A 22 -8.302 9.680 -2.414 1.00 0.00 N ATOM 286 CA ARG A 22 -7.187 8.910 -1.877 1.00 0.00 C ATOM 287 C ARG A 22 -5.861 9.398 -2.455 1.00 0.00 C ATOM 288 O ARG A 22 -5.685 9.450 -3.672 1.00 0.00 O ATOM 289 CB ARG A 22 -7.372 7.422 -2.183 1.00 0.00 C ATOM 290 CG ARG A 22 -6.224 6.553 -1.697 1.00 0.00 C ATOM 291 CD ARG A 22 -6.488 5.080 -1.967 1.00 0.00 C ATOM 292 NE ARG A 22 -6.668 4.808 -3.391 1.00 0.00 N ATOM 293 CZ ARG A 22 -7.308 3.743 -3.860 1.00 0.00 C ATOM 294 NH1 ARG A 22 -7.826 2.854 -3.024 1.00 0.00 N ATOM 295 NH2 ARG A 22 -7.432 3.566 -5.169 1.00 0.00 N ATOM 0 H ARG A 22 -8.392 9.641 -3.429 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.167 9.052 -0.796 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.298 7.077 -1.722 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.484 7.292 -3.259 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.302 6.855 -2.193 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.076 6.707 -0.628 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.656 4.487 -1.587 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.378 4.766 -1.423 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.281 5.472 -4.062 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.734 2.987 -2.017 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.317 2.037 -3.388 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.036 4.248 -5.816 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.924 2.748 -5.529 1.00 0.00 H new ATOM 309 N TYR A 23 -4.933 9.754 -1.573 1.00 0.00 N ATOM 310 CA TYR A 23 -3.625 10.240 -1.995 1.00 0.00 C ATOM 311 C TYR A 23 -2.516 9.626 -1.147 1.00 0.00 C ATOM 312 O TYR A 23 -2.775 9.043 -0.094 1.00 0.00 O ATOM 313 CB TYR A 23 -3.570 11.766 -1.900 1.00 0.00 C ATOM 314 CG TYR A 23 -3.497 12.282 -0.481 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.568 12.127 0.391 1.00 0.00 C ATOM 316 CD2 TYR A 23 -2.358 12.925 -0.012 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.506 12.597 1.689 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.287 13.397 1.284 1.00 0.00 C ATOM 319 CZ TYR A 23 -3.363 13.231 2.131 1.00 0.00 C ATOM 320 OH TYR A 23 -3.297 13.701 3.422 1.00 0.00 O ATOM 0 H TYR A 23 -5.063 9.715 -0.562 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.472 9.941 -3.032 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.702 12.125 -2.453 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.452 12.184 -2.385 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.464 11.631 0.048 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.514 13.058 -0.672 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.347 12.469 2.354 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.394 13.894 1.633 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.424 14.120 3.573 1.00 0.00 H new ATOM 330 N TYR A 24 -1.280 9.763 -1.613 1.00 0.00 N ATOM 331 CA TYR A 24 -0.129 9.221 -0.899 1.00 0.00 C ATOM 332 C TYR A 24 0.798 10.338 -0.432 1.00 0.00 C ATOM 333 O TYR A 24 0.744 11.459 -0.939 1.00 0.00 O ATOM 334 CB TYR A 24 0.639 8.245 -1.793 1.00 0.00 C ATOM 335 CG TYR A 24 -0.249 7.249 -2.504 1.00 0.00 C ATOM 336 CD1 TYR A 24 -1.395 6.752 -1.896 1.00 0.00 C ATOM 337 CD2 TYR A 24 0.059 6.803 -3.784 1.00 0.00 C ATOM 338 CE1 TYR A 24 -2.208 5.841 -2.541 1.00 0.00 C ATOM 339 CE2 TYR A 24 -0.749 5.893 -4.437 1.00 0.00 C ATOM 340 CZ TYR A 24 -1.881 5.415 -3.812 1.00 0.00 C ATOM 341 OH TYR A 24 -2.688 4.507 -4.459 1.00 0.00 O ATOM 0 H TYR A 24 -1.049 10.245 -2.482 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.496 8.688 -0.022 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.202 8.811 -2.535 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.365 7.704 -1.186 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.655 7.084 -0.902 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.946 7.175 -4.276 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.095 5.464 -2.053 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.495 5.558 -5.432 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.614 4.619 -4.158 1.00 0.00 H new ATOM 351 N VAL A 25 1.650 10.024 0.538 1.00 0.00 N ATOM 352 CA VAL A 25 2.592 11.000 1.074 1.00 0.00 C ATOM 353 C VAL A 25 3.827 10.314 1.648 1.00 0.00 C ATOM 354 O VAL A 25 3.719 9.405 2.470 1.00 0.00 O ATOM 355 CB VAL A 25 1.942 11.864 2.171 1.00 0.00 C ATOM 356 CG1 VAL A 25 2.979 12.759 2.831 1.00 0.00 C ATOM 357 CG2 VAL A 25 0.803 12.690 1.593 1.00 0.00 C ATOM 0 H VAL A 25 1.708 9.101 0.969 1.00 0.00 H new ATOM 0 HA VAL A 25 2.889 11.642 0.245 1.00 0.00 H new ATOM 0 HB VAL A 25 1.530 11.203 2.934 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.501 13.362 3.603 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.757 12.143 3.282 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.423 13.415 2.082 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.355 13.294 2.382 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.188 13.343 0.810 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.048 12.025 1.173 1.00 0.00 H new ATOM 367 N ASN A 26 5.001 10.756 1.209 1.00 0.00 N ATOM 368 CA ASN A 26 6.257 10.185 1.679 1.00 0.00 C ATOM 369 C ASN A 26 6.604 10.704 3.071 1.00 0.00 C ATOM 370 O ASN A 26 6.245 11.824 3.436 1.00 0.00 O ATOM 371 CB ASN A 26 7.388 10.514 0.703 1.00 0.00 C ATOM 372 CG ASN A 26 8.641 9.704 0.974 1.00 0.00 C ATOM 373 OD1 ASN A 26 9.366 9.964 1.935 1.00 0.00 O ATOM 374 ND2 ASN A 26 8.902 8.716 0.127 1.00 0.00 N ATOM 0 H ASN A 26 5.108 11.508 0.528 1.00 0.00 H new ATOM 0 HA ASN A 26 6.137 9.103 1.734 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.051 10.326 -0.316 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.624 11.576 0.770 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.731 8.137 0.259 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.273 8.536 -0.656 1.00 0.00 H new ATOM 381 N THR A 27 7.306 9.882 3.845 1.00 0.00 N ATOM 382 CA THR A 27 7.701 10.258 5.197 1.00 0.00 C ATOM 383 C THR A 27 9.144 10.749 5.232 1.00 0.00 C ATOM 384 O THR A 27 9.454 11.754 5.873 1.00 0.00 O ATOM 385 CB THR A 27 7.549 9.077 6.175 1.00 0.00 C ATOM 386 OG1 THR A 27 8.235 7.928 5.666 1.00 0.00 O ATOM 387 CG2 THR A 27 6.082 8.742 6.395 1.00 0.00 C ATOM 0 H THR A 27 7.612 8.952 3.559 1.00 0.00 H new ATOM 0 HA THR A 27 7.038 11.065 5.507 1.00 0.00 H new ATOM 0 HB THR A 27 7.986 9.367 7.131 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.135 7.182 6.294 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.000 7.905 7.089 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.569 9.609 6.810 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.624 8.471 5.444 1.00 0.00 H new ATOM 395 N THR A 28 10.024 10.035 4.537 1.00 0.00 N ATOM 396 CA THR A 28 11.435 10.398 4.489 1.00 0.00 C ATOM 397 C THR A 28 11.623 11.794 3.906 1.00 0.00 C ATOM 398 O THR A 28 12.042 12.718 4.603 1.00 0.00 O ATOM 399 CB THR A 28 12.246 9.391 3.652 1.00 0.00 C ATOM 400 OG1 THR A 28 12.009 8.059 4.123 1.00 0.00 O ATOM 401 CG2 THR A 28 13.733 9.702 3.723 1.00 0.00 C ATOM 0 H THR A 28 9.784 9.202 4.000 1.00 0.00 H new ATOM 0 HA THR A 28 11.801 10.383 5.516 1.00 0.00 H new ATOM 0 HB THR A 28 11.923 9.472 2.614 1.00 0.00 H new ATOM 0 HG1 THR A 28 12.527 7.425 3.585 1.00 0.00 H new ATOM 0 HG21 THR A 28 14.285 8.978 3.124 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.914 10.705 3.337 1.00 0.00 H new ATOM 0 HG23 THR A 28 14.067 9.646 4.759 1.00 0.00 H new ATOM 409 N THR A 29 11.312 11.941 2.622 1.00 0.00 N ATOM 410 CA THR A 29 11.447 13.224 1.945 1.00 0.00 C ATOM 411 C THR A 29 10.323 14.175 2.339 1.00 0.00 C ATOM 412 O THR A 29 10.473 15.394 2.261 1.00 0.00 O ATOM 413 CB THR A 29 11.448 13.054 0.414 1.00 0.00 C ATOM 414 OG1 THR A 29 11.812 14.288 -0.216 1.00 0.00 O ATOM 415 CG2 THR A 29 10.079 12.610 -0.082 1.00 0.00 C ATOM 0 H THR A 29 10.965 11.186 2.030 1.00 0.00 H new ATOM 0 HA THR A 29 12.402 13.647 2.257 1.00 0.00 H new ATOM 0 HB THR A 29 12.177 12.286 0.156 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.812 14.171 -1.189 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.104 12.497 -1.166 1.00 0.00 H new ATOM 0 HG22 THR A 29 9.817 11.656 0.377 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.334 13.359 0.187 1.00 0.00 H new ATOM 423 N ASN A 30 9.198 13.610 2.763 1.00 0.00 N ATOM 424 CA ASN A 30 8.047 14.409 3.170 1.00 0.00 C ATOM 425 C ASN A 30 7.437 15.133 1.973 1.00 0.00 C ATOM 426 O ASN A 30 7.092 16.311 2.059 1.00 0.00 O ATOM 427 CB ASN A 30 8.457 15.424 4.239 1.00 0.00 C ATOM 428 CG ASN A 30 9.289 14.797 5.342 1.00 0.00 C ATOM 429 OD1 ASN A 30 10.483 14.553 5.172 1.00 0.00 O ATOM 430 ND2 ASN A 30 8.658 14.534 6.481 1.00 0.00 N ATOM 0 H ASN A 30 9.058 12.602 2.834 1.00 0.00 H new ATOM 0 HA ASN A 30 7.297 13.736 3.586 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.024 16.230 3.773 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.563 15.873 4.672 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.165 14.113 7.259 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.667 14.753 6.577 1.00 0.00 H new ATOM 437 N GLU A 31 7.307 14.419 0.860 1.00 0.00 N ATOM 438 CA GLU A 31 6.739 14.994 -0.354 1.00 0.00 C ATOM 439 C GLU A 31 5.302 14.522 -0.558 1.00 0.00 C ATOM 440 O GLU A 31 4.957 13.384 -0.236 1.00 0.00 O ATOM 441 CB GLU A 31 7.588 14.617 -1.569 1.00 0.00 C ATOM 442 CG GLU A 31 8.689 15.619 -1.876 1.00 0.00 C ATOM 443 CD GLU A 31 8.185 17.049 -1.906 1.00 0.00 C ATOM 444 OE1 GLU A 31 7.049 17.269 -2.377 1.00 0.00 O ATOM 445 OE2 GLU A 31 8.927 17.948 -1.458 1.00 0.00 O ATOM 0 H GLU A 31 7.587 13.442 0.773 1.00 0.00 H new ATOM 0 HA GLU A 31 6.736 16.079 -0.245 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.036 13.638 -1.399 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.940 14.524 -2.440 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.475 15.530 -1.126 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.138 15.376 -2.839 1.00 0.00 H new ATOM 452 N THR A 32 4.466 15.405 -1.095 1.00 0.00 N ATOM 453 CA THR A 32 3.067 15.081 -1.341 1.00 0.00 C ATOM 454 C THR A 32 2.847 14.655 -2.788 1.00 0.00 C ATOM 455 O THR A 32 3.390 15.258 -3.714 1.00 0.00 O ATOM 456 CB THR A 32 2.149 16.278 -1.026 1.00 0.00 C ATOM 457 OG1 THR A 32 2.477 16.822 0.257 1.00 0.00 O ATOM 458 CG2 THR A 32 0.687 15.859 -1.047 1.00 0.00 C ATOM 0 H THR A 32 4.734 16.351 -1.368 1.00 0.00 H new ATOM 0 HA THR A 32 2.814 14.253 -0.679 1.00 0.00 H new ATOM 0 HB THR A 32 2.303 17.038 -1.792 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.891 17.583 0.449 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.058 16.721 -0.822 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.433 15.473 -2.034 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.520 15.083 -0.300 1.00 0.00 H new ATOM 466 N THR A 33 2.047 13.610 -2.978 1.00 0.00 N ATOM 467 CA THR A 33 1.756 13.102 -4.312 1.00 0.00 C ATOM 468 C THR A 33 0.284 12.727 -4.449 1.00 0.00 C ATOM 469 O THR A 33 -0.475 12.795 -3.483 1.00 0.00 O ATOM 470 CB THR A 33 2.620 11.872 -4.646 1.00 0.00 C ATOM 471 OG1 THR A 33 2.651 11.664 -6.062 1.00 0.00 O ATOM 472 CG2 THR A 33 2.079 10.628 -3.958 1.00 0.00 C ATOM 0 H THR A 33 1.589 13.099 -2.223 1.00 0.00 H new ATOM 0 HA THR A 33 1.991 13.903 -5.013 1.00 0.00 H new ATOM 0 HB THR A 33 3.631 12.058 -4.285 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.084 10.807 -6.257 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.705 9.772 -4.209 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.084 10.778 -2.878 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.059 10.441 -4.293 1.00 0.00 H new ATOM 480 N TRP A 34 -0.111 12.332 -5.654 1.00 0.00 N ATOM 481 CA TRP A 34 -1.493 11.946 -5.916 1.00 0.00 C ATOM 482 C TRP A 34 -1.580 10.478 -6.320 1.00 0.00 C ATOM 483 O TRP A 34 -1.220 10.111 -7.438 1.00 0.00 O ATOM 484 CB TRP A 34 -2.090 12.826 -7.015 1.00 0.00 C ATOM 485 CG TRP A 34 -2.584 14.149 -6.512 1.00 0.00 C ATOM 486 CD1 TRP A 34 -2.011 15.371 -6.722 1.00 0.00 C ATOM 487 CD2 TRP A 34 -3.750 14.382 -5.715 1.00 0.00 C ATOM 488 NE1 TRP A 34 -2.751 16.350 -6.103 1.00 0.00 N ATOM 489 CE2 TRP A 34 -3.823 15.769 -5.479 1.00 0.00 C ATOM 490 CE3 TRP A 34 -4.740 13.554 -5.179 1.00 0.00 C ATOM 491 CZ2 TRP A 34 -4.847 16.343 -4.730 1.00 0.00 C ATOM 492 CZ3 TRP A 34 -5.755 14.126 -4.435 1.00 0.00 C ATOM 493 CH2 TRP A 34 -5.803 15.509 -4.217 1.00 0.00 C ATOM 0 H TRP A 34 0.505 12.271 -6.464 1.00 0.00 H new ATOM 0 HA TRP A 34 -2.064 12.086 -4.998 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -1.337 12.996 -7.784 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.915 12.294 -7.489 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -1.109 15.543 -7.291 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -2.537 17.347 -6.108 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.713 12.487 -5.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -4.885 17.409 -4.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.524 13.496 -4.014 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.610 15.925 -3.633 1.00 0.00 H new ATOM 504 N GLU A 35 -2.060 9.644 -5.403 1.00 0.00 N ATOM 505 CA GLU A 35 -2.194 8.216 -5.666 1.00 0.00 C ATOM 506 C GLU A 35 -1.007 7.698 -6.474 1.00 0.00 C ATOM 507 O GLU A 35 -1.169 6.886 -7.385 1.00 0.00 O ATOM 508 CB GLU A 35 -3.497 7.932 -6.416 1.00 0.00 C ATOM 509 CG GLU A 35 -4.043 6.533 -6.181 1.00 0.00 C ATOM 510 CD GLU A 35 -5.211 6.202 -7.089 1.00 0.00 C ATOM 511 OE1 GLU A 35 -6.291 6.802 -6.908 1.00 0.00 O ATOM 512 OE2 GLU A 35 -5.044 5.344 -7.980 1.00 0.00 O ATOM 0 H GLU A 35 -2.362 9.932 -4.472 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.214 7.697 -4.708 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.248 8.662 -6.112 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.330 8.073 -7.484 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.247 5.805 -6.339 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.358 6.440 -5.142 1.00 0.00 H new ATOM 519 N ARG A 36 0.186 8.174 -6.133 1.00 0.00 N ATOM 520 CA ARG A 36 1.400 7.761 -6.826 1.00 0.00 C ATOM 521 C ARG A 36 2.640 8.118 -6.012 1.00 0.00 C ATOM 522 O ARG A 36 3.049 9.277 -5.934 1.00 0.00 O ATOM 523 CB ARG A 36 1.475 8.421 -8.204 1.00 0.00 C ATOM 524 CG ARG A 36 0.550 7.790 -9.233 1.00 0.00 C ATOM 525 CD ARG A 36 1.139 7.868 -10.633 1.00 0.00 C ATOM 526 NE ARG A 36 0.102 7.939 -11.659 1.00 0.00 N ATOM 527 CZ ARG A 36 0.305 8.433 -12.875 1.00 0.00 C ATOM 528 NH1 ARG A 36 1.500 8.897 -13.215 1.00 0.00 N ATOM 529 NH2 ARG A 36 -0.688 8.465 -13.754 1.00 0.00 N ATOM 0 H ARG A 36 0.338 8.846 -5.381 1.00 0.00 H new ATOM 0 HA ARG A 36 1.367 6.679 -6.949 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.228 9.478 -8.105 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.501 8.366 -8.568 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.369 6.748 -8.971 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.416 8.295 -9.215 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.783 8.744 -10.707 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.767 6.995 -10.812 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.829 7.590 -11.429 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.266 8.875 -12.542 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.653 9.276 -14.150 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.609 8.110 -13.496 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.531 8.845 -14.688 1.00 0.00 H new ATOM 543 N PRO A 37 3.253 7.100 -5.389 1.00 0.00 N ATOM 544 CA PRO A 37 4.454 7.282 -4.569 1.00 0.00 C ATOM 545 C PRO A 37 5.679 7.636 -5.406 1.00 0.00 C ATOM 546 O PRO A 37 6.392 6.754 -5.883 1.00 0.00 O ATOM 547 CB PRO A 37 4.638 5.916 -3.902 1.00 0.00 C ATOM 548 CG PRO A 37 3.975 4.952 -4.824 1.00 0.00 C ATOM 549 CD PRO A 37 2.820 5.694 -5.438 1.00 0.00 C ATOM 0 HA PRO A 37 4.345 8.105 -3.863 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.694 5.678 -3.772 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.182 5.894 -2.912 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.668 4.605 -5.591 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.630 4.070 -4.284 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.631 5.367 -6.460 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.898 5.538 -4.877 1.00 0.00 H new ATOM 557 N SER A 38 5.917 8.932 -5.579 1.00 0.00 N ATOM 558 CA SER A 38 7.054 9.402 -6.361 1.00 0.00 C ATOM 559 C SER A 38 7.320 10.882 -6.098 1.00 0.00 C ATOM 560 O SER A 38 6.403 11.643 -5.792 1.00 0.00 O ATOM 561 CB SER A 38 6.803 9.175 -7.853 1.00 0.00 C ATOM 562 OG SER A 38 7.988 9.370 -8.605 1.00 0.00 O ATOM 0 H SER A 38 5.338 9.675 -5.188 1.00 0.00 H new ATOM 0 HA SER A 38 7.932 8.833 -6.057 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.430 8.163 -8.012 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.030 9.859 -8.203 1.00 0.00 H new ATOM 0 HG SER A 38 7.801 9.217 -9.555 1.00 0.00 H new ATOM 568 N SER A 39 8.582 11.280 -6.220 1.00 0.00 N ATOM 569 CA SER A 39 8.971 12.667 -5.992 1.00 0.00 C ATOM 570 C SER A 39 9.903 13.159 -7.096 1.00 0.00 C ATOM 571 O SER A 39 10.493 12.362 -7.825 1.00 0.00 O ATOM 572 CB SER A 39 9.654 12.810 -4.631 1.00 0.00 C ATOM 573 OG SER A 39 10.889 12.116 -4.604 1.00 0.00 O ATOM 0 H SER A 39 9.352 10.662 -6.475 1.00 0.00 H new ATOM 0 HA SER A 39 8.068 13.278 -6.004 1.00 0.00 H new ATOM 0 HB2 SER A 39 9.821 13.865 -4.414 1.00 0.00 H new ATOM 0 HB3 SER A 39 8.999 12.424 -3.850 1.00 0.00 H new ATOM 0 HG SER A 39 11.306 12.225 -3.724 1.00 0.00 H new ATOM 579 N SER A 40 10.029 14.477 -7.211 1.00 0.00 N ATOM 580 CA SER A 40 10.886 15.076 -8.228 1.00 0.00 C ATOM 581 C SER A 40 12.017 15.872 -7.584 1.00 0.00 C ATOM 582 O SER A 40 12.685 16.666 -8.245 1.00 0.00 O ATOM 583 CB SER A 40 10.066 15.984 -9.146 1.00 0.00 C ATOM 584 OG SER A 40 9.440 15.238 -10.175 1.00 0.00 O ATOM 0 H SER A 40 9.549 15.150 -6.613 1.00 0.00 H new ATOM 0 HA SER A 40 11.322 14.272 -8.820 1.00 0.00 H new ATOM 0 HB2 SER A 40 9.310 16.509 -8.562 1.00 0.00 H new ATOM 0 HB3 SER A 40 10.714 16.743 -9.585 1.00 0.00 H new ATOM 0 HG SER A 40 8.921 15.841 -10.747 1.00 0.00 H new TER 590 SER A 40