USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 302 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 172:sc= 0 (180deg=-0.0537) USER MOD Single : A 2 SER OG : rot -56:sc= 0.304 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 14 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.00028) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -101:sc= 1.18 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc=-0.00253 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.910 -2.532 -10.050 1.00 0.00 N ATOM 2 CA GLY A 1 -10.949 -2.445 -11.060 1.00 0.00 C ATOM 3 C GLY A 1 -12.066 -3.444 -10.830 1.00 0.00 C ATOM 4 O GLY A 1 -12.582 -4.038 -11.777 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.109 -1.928 -10.323 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.288 -2.213 -9.135 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.588 -3.517 -9.967 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.363 -1.437 -11.065 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.511 -2.615 -12.043 1.00 0.00 H new ATOM 8 N SER A 2 -12.441 -3.629 -9.568 1.00 0.00 N ATOM 9 CA SER A 2 -13.501 -4.568 -9.217 1.00 0.00 C ATOM 10 C SER A 2 -13.229 -5.945 -9.814 1.00 0.00 C ATOM 11 O SER A 2 -14.105 -6.552 -10.426 1.00 0.00 O ATOM 12 CB SER A 2 -14.854 -4.047 -9.705 1.00 0.00 C ATOM 13 OG SER A 2 -15.916 -4.838 -9.202 1.00 0.00 O ATOM 0 H SER A 2 -12.028 -3.142 -8.773 1.00 0.00 H new ATOM 0 HA SER A 2 -13.524 -4.661 -8.131 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.985 -3.012 -9.388 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.877 -4.051 -10.795 1.00 0.00 H new ATOM 0 HG SER A 2 -15.773 -5.775 -9.452 1.00 0.00 H new ATOM 19 N SER A 3 -12.004 -6.431 -9.629 1.00 0.00 N ATOM 20 CA SER A 3 -11.614 -7.734 -10.152 1.00 0.00 C ATOM 21 C SER A 3 -11.218 -8.677 -9.020 1.00 0.00 C ATOM 22 O SER A 3 -10.197 -9.359 -9.092 1.00 0.00 O ATOM 23 CB SER A 3 -10.451 -7.585 -11.136 1.00 0.00 C ATOM 24 OG SER A 3 -9.522 -6.614 -10.685 1.00 0.00 O ATOM 0 H SER A 3 -11.267 -5.942 -9.122 1.00 0.00 H new ATOM 0 HA SER A 3 -12.471 -8.160 -10.674 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.948 -8.545 -11.258 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.834 -7.299 -12.116 1.00 0.00 H new ATOM 0 HG SER A 3 -8.788 -6.539 -11.330 1.00 0.00 H new ATOM 30 N GLY A 4 -12.037 -8.710 -7.973 1.00 0.00 N ATOM 31 CA GLY A 4 -11.757 -9.573 -6.841 1.00 0.00 C ATOM 32 C GLY A 4 -11.827 -8.834 -5.517 1.00 0.00 C ATOM 33 O GLY A 4 -11.553 -7.636 -5.453 1.00 0.00 O ATOM 0 H GLY A 4 -12.889 -8.155 -7.889 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.470 -10.398 -6.832 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.765 -10.010 -6.958 1.00 0.00 H new ATOM 37 N SER A 5 -12.198 -9.549 -4.461 1.00 0.00 N ATOM 38 CA SER A 5 -12.309 -8.953 -3.134 1.00 0.00 C ATOM 39 C SER A 5 -11.072 -9.257 -2.295 1.00 0.00 C ATOM 40 O SER A 5 -11.178 -9.696 -1.151 1.00 0.00 O ATOM 41 CB SER A 5 -13.562 -9.469 -2.423 1.00 0.00 C ATOM 42 OG SER A 5 -14.676 -9.486 -3.299 1.00 0.00 O ATOM 0 H SER A 5 -12.427 -10.542 -4.498 1.00 0.00 H new ATOM 0 HA SER A 5 -12.387 -7.872 -3.254 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.380 -10.474 -2.042 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.782 -8.837 -1.563 1.00 0.00 H new ATOM 0 HG SER A 5 -15.463 -9.821 -2.821 1.00 0.00 H new ATOM 48 N SER A 6 -9.900 -9.022 -2.875 1.00 0.00 N ATOM 49 CA SER A 6 -8.641 -9.274 -2.184 1.00 0.00 C ATOM 50 C SER A 6 -8.076 -7.984 -1.597 1.00 0.00 C ATOM 51 O SER A 6 -7.620 -7.105 -2.326 1.00 0.00 O ATOM 52 CB SER A 6 -7.626 -9.900 -3.143 1.00 0.00 C ATOM 53 OG SER A 6 -6.387 -10.129 -2.493 1.00 0.00 O ATOM 0 H SER A 6 -9.796 -8.657 -3.822 1.00 0.00 H new ATOM 0 HA SER A 6 -8.835 -9.969 -1.367 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.018 -10.841 -3.529 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.476 -9.242 -3.999 1.00 0.00 H new ATOM 0 HG SER A 6 -5.755 -10.531 -3.125 1.00 0.00 H new ATOM 59 N GLY A 7 -8.110 -7.880 -0.271 1.00 0.00 N ATOM 60 CA GLY A 7 -7.599 -6.697 0.394 1.00 0.00 C ATOM 61 C GLY A 7 -6.104 -6.528 0.209 1.00 0.00 C ATOM 62 O GLY A 7 -5.656 -5.874 -0.733 1.00 0.00 O ATOM 0 H GLY A 7 -8.483 -8.595 0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.112 -5.816 0.007 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.826 -6.756 1.458 1.00 0.00 H new ATOM 66 N LEU A 8 -5.329 -7.118 1.114 1.00 0.00 N ATOM 67 CA LEU A 8 -3.874 -7.028 1.048 1.00 0.00 C ATOM 68 C LEU A 8 -3.226 -8.287 1.618 1.00 0.00 C ATOM 69 O LEU A 8 -3.831 -9.031 2.389 1.00 0.00 O ATOM 70 CB LEU A 8 -3.384 -5.798 1.812 1.00 0.00 C ATOM 71 CG LEU A 8 -3.462 -4.467 1.063 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.203 -3.306 2.010 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.473 -4.447 -0.093 1.00 0.00 C ATOM 0 H LEU A 8 -5.683 -7.663 1.900 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.587 -6.935 0.001 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.965 -5.710 2.730 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.348 -5.966 2.106 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.467 -4.359 0.656 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.263 -2.367 1.459 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.951 -3.310 2.803 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.210 -3.408 2.447 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.542 -3.492 -0.615 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.461 -4.578 0.291 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.706 -5.256 -0.785 1.00 0.00 H new ATOM 85 N PRO A 9 -1.965 -8.529 1.232 1.00 0.00 N ATOM 86 CA PRO A 9 -1.206 -9.695 1.694 1.00 0.00 C ATOM 87 C PRO A 9 -0.840 -9.599 3.170 1.00 0.00 C ATOM 88 O PRO A 9 -0.985 -8.554 3.805 1.00 0.00 O ATOM 89 CB PRO A 9 0.055 -9.664 0.827 1.00 0.00 C ATOM 90 CG PRO A 9 0.212 -8.235 0.437 1.00 0.00 C ATOM 91 CD PRO A 9 -1.182 -7.684 0.315 1.00 0.00 C ATOM 0 HA PRO A 9 -1.780 -10.617 1.603 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.924 -10.021 1.379 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.051 -10.304 -0.049 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.784 -7.687 1.185 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.751 -8.145 -0.506 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.225 -6.633 0.601 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.552 -7.751 -0.708 1.00 0.00 H new ATOM 99 N PRO A 10 -0.350 -10.716 3.734 1.00 0.00 N ATOM 100 CA PRO A 10 0.049 -10.782 5.143 1.00 0.00 C ATOM 101 C PRO A 10 1.307 -9.970 5.428 1.00 0.00 C ATOM 102 O PRO A 10 2.399 -10.325 4.987 1.00 0.00 O ATOM 103 CB PRO A 10 0.312 -12.273 5.367 1.00 0.00 C ATOM 104 CG PRO A 10 0.656 -12.804 4.018 1.00 0.00 C ATOM 105 CD PRO A 10 -0.150 -11.997 3.037 1.00 0.00 C ATOM 0 HA PRO A 10 -0.712 -10.366 5.802 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.127 -12.429 6.074 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.566 -12.773 5.777 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.723 -12.705 3.820 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.414 -13.864 3.943 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.381 -11.863 2.094 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.099 -12.480 2.803 1.00 0.00 H new ATOM 113 N GLY A 11 1.145 -8.877 6.168 1.00 0.00 N ATOM 114 CA GLY A 11 2.278 -8.032 6.500 1.00 0.00 C ATOM 115 C GLY A 11 2.130 -6.624 5.956 1.00 0.00 C ATOM 116 O GLY A 11 2.909 -5.734 6.299 1.00 0.00 O ATOM 0 H GLY A 11 0.250 -8.562 6.543 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.391 -7.990 7.583 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.189 -8.478 6.102 1.00 0.00 H new ATOM 120 N TRP A 12 1.129 -6.422 5.108 1.00 0.00 N ATOM 121 CA TRP A 12 0.882 -5.112 4.515 1.00 0.00 C ATOM 122 C TRP A 12 -0.385 -4.487 5.087 1.00 0.00 C ATOM 123 O TRP A 12 -1.379 -5.174 5.316 1.00 0.00 O ATOM 124 CB TRP A 12 0.766 -5.232 2.995 1.00 0.00 C ATOM 125 CG TRP A 12 2.078 -5.093 2.284 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.841 -6.101 1.769 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.782 -3.877 2.016 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.977 -5.583 1.195 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.964 -4.221 1.332 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.527 -2.528 2.284 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.888 -3.266 0.916 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.445 -1.581 1.869 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.615 -1.955 1.191 1.00 0.00 C ATOM 0 H TRP A 12 0.475 -7.148 4.815 1.00 0.00 H new ATOM 0 HA TRP A 12 1.725 -4.465 4.758 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.328 -6.199 2.747 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.080 -4.468 2.629 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.589 -7.151 1.807 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.711 -6.126 0.740 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.629 -2.231 2.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.789 -3.551 0.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.258 -0.536 2.070 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.314 -1.192 0.880 1.00 0.00 H new ATOM 144 N GLU A 13 -0.342 -3.176 5.315 1.00 0.00 N ATOM 145 CA GLU A 13 -1.487 -2.459 5.862 1.00 0.00 C ATOM 146 C GLU A 13 -2.134 -1.578 4.797 1.00 0.00 C ATOM 147 O GLU A 13 -1.656 -1.501 3.665 1.00 0.00 O ATOM 148 CB GLU A 13 -1.058 -1.604 7.056 1.00 0.00 C ATOM 149 CG GLU A 13 -1.786 -1.951 8.344 1.00 0.00 C ATOM 150 CD GLU A 13 -3.263 -2.219 8.127 1.00 0.00 C ATOM 151 OE1 GLU A 13 -4.034 -1.242 8.021 1.00 0.00 O ATOM 152 OE2 GLU A 13 -3.648 -3.406 8.062 1.00 0.00 O ATOM 0 H GLU A 13 0.473 -2.591 5.129 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.219 -3.194 6.196 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.014 -1.723 7.211 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.232 -0.554 6.822 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.323 -2.830 8.793 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.670 -1.132 9.054 1.00 0.00 H new ATOM 159 N GLN A 14 -3.225 -0.915 5.169 1.00 0.00 N ATOM 160 CA GLN A 14 -3.939 -0.040 4.247 1.00 0.00 C ATOM 161 C GLN A 14 -4.343 1.261 4.932 1.00 0.00 C ATOM 162 O GLN A 14 -5.228 1.274 5.787 1.00 0.00 O ATOM 163 CB GLN A 14 -5.179 -0.747 3.697 1.00 0.00 C ATOM 164 CG GLN A 14 -5.785 -0.057 2.485 1.00 0.00 C ATOM 165 CD GLN A 14 -7.217 -0.481 2.228 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.643 -1.556 2.649 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.969 0.364 1.532 1.00 0.00 N ATOM 0 H GLN A 14 -3.633 -0.967 6.102 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.269 0.199 3.421 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.915 -1.770 3.428 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.931 -0.808 4.484 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.750 1.023 2.631 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.181 -0.279 1.605 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.575 1.245 1.202 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.941 0.132 1.327 1.00 0.00 H new ATOM 176 N ARG A 15 -3.687 2.353 4.550 1.00 0.00 N ATOM 177 CA ARG A 15 -3.977 3.659 5.130 1.00 0.00 C ATOM 178 C ARG A 15 -4.109 4.719 4.042 1.00 0.00 C ATOM 179 O ARG A 15 -3.841 4.457 2.870 1.00 0.00 O ATOM 180 CB ARG A 15 -2.876 4.058 6.116 1.00 0.00 C ATOM 181 CG ARG A 15 -2.515 2.961 7.104 1.00 0.00 C ATOM 182 CD ARG A 15 -1.743 3.513 8.292 1.00 0.00 C ATOM 183 NE ARG A 15 -1.333 2.459 9.216 1.00 0.00 N ATOM 184 CZ ARG A 15 -2.163 1.864 10.066 1.00 0.00 C ATOM 185 NH1 ARG A 15 -3.440 2.216 10.107 1.00 0.00 N ATOM 186 NH2 ARG A 15 -1.716 0.913 10.876 1.00 0.00 N ATOM 0 H ARG A 15 -2.952 2.359 3.842 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.925 3.590 5.663 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.984 4.339 5.557 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.197 4.941 6.668 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.424 2.472 7.455 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.917 2.200 6.602 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.861 4.046 7.935 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.361 4.238 8.821 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.357 2.164 9.208 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.788 2.946 9.485 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.075 1.757 10.761 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.734 0.638 10.847 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.354 0.457 11.528 1.00 0.00 H new ATOM 200 N VAL A 16 -4.524 5.918 4.439 1.00 0.00 N ATOM 201 CA VAL A 16 -4.692 7.019 3.496 1.00 0.00 C ATOM 202 C VAL A 16 -4.058 8.299 4.030 1.00 0.00 C ATOM 203 O VAL A 16 -4.025 8.531 5.237 1.00 0.00 O ATOM 204 CB VAL A 16 -6.180 7.282 3.201 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.331 8.356 2.135 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.874 5.997 2.775 1.00 0.00 C ATOM 0 H VAL A 16 -4.750 6.152 5.406 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.192 6.726 2.573 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.655 7.640 4.114 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.389 8.528 1.940 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.871 9.281 2.483 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.841 8.029 1.218 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.925 6.202 2.571 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.398 5.608 1.875 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.797 5.260 3.574 1.00 0.00 H new ATOM 216 N ASP A 17 -3.555 9.126 3.119 1.00 0.00 N ATOM 217 CA ASP A 17 -2.921 10.384 3.497 1.00 0.00 C ATOM 218 C ASP A 17 -3.941 11.519 3.524 1.00 0.00 C ATOM 219 O ASP A 17 -5.121 11.311 3.243 1.00 0.00 O ATOM 220 CB ASP A 17 -1.790 10.721 2.524 1.00 0.00 C ATOM 221 CG ASP A 17 -0.673 11.506 3.185 1.00 0.00 C ATOM 222 OD1 ASP A 17 -0.773 12.749 3.241 1.00 0.00 O ATOM 223 OD2 ASP A 17 0.302 10.875 3.648 1.00 0.00 O ATOM 0 H ASP A 17 -3.574 8.948 2.115 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.506 10.268 4.498 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.385 9.798 2.108 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.191 11.297 1.690 1.00 0.00 H new ATOM 228 N GLN A 18 -3.477 12.717 3.864 1.00 0.00 N ATOM 229 CA GLN A 18 -4.350 13.883 3.930 1.00 0.00 C ATOM 230 C GLN A 18 -4.697 14.382 2.531 1.00 0.00 C ATOM 231 O GLN A 18 -5.514 15.288 2.369 1.00 0.00 O ATOM 232 CB GLN A 18 -3.681 15.000 4.732 1.00 0.00 C ATOM 233 CG GLN A 18 -2.395 15.516 4.106 1.00 0.00 C ATOM 234 CD GLN A 18 -1.995 16.880 4.632 1.00 0.00 C ATOM 235 OE1 GLN A 18 -2.801 17.813 4.647 1.00 0.00 O ATOM 236 NE2 GLN A 18 -0.747 17.004 5.064 1.00 0.00 N ATOM 0 H GLN A 18 -2.502 12.906 4.098 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.273 13.589 4.430 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.381 15.829 4.838 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.465 14.635 5.736 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.591 14.806 4.300 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.518 15.570 3.024 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.115 16.204 5.033 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.420 17.899 5.428 1.00 0.00 H new ATOM 245 N HIS A 19 -4.069 13.786 1.523 1.00 0.00 N ATOM 246 CA HIS A 19 -4.311 14.171 0.136 1.00 0.00 C ATOM 247 C HIS A 19 -5.422 13.322 -0.477 1.00 0.00 C ATOM 248 O HIS A 19 -6.091 13.743 -1.419 1.00 0.00 O ATOM 249 CB HIS A 19 -3.031 14.027 -0.687 1.00 0.00 C ATOM 250 CG HIS A 19 -1.871 14.790 -0.127 1.00 0.00 C ATOM 251 ND1 HIS A 19 -1.936 16.127 0.201 1.00 0.00 N ATOM 252 CD2 HIS A 19 -0.609 14.394 0.167 1.00 0.00 C ATOM 253 CE1 HIS A 19 -0.765 16.523 0.669 1.00 0.00 C ATOM 254 NE2 HIS A 19 0.057 15.490 0.659 1.00 0.00 N ATOM 0 H HIS A 19 -3.389 13.035 1.640 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.626 15.215 0.124 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.765 12.972 -0.749 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.223 14.368 -1.704 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.203 13.402 0.038 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.522 17.521 1.003 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.029 15.504 0.967 1.00 0.00 H new ATOM 262 N GLY A 20 -5.612 12.124 0.067 1.00 0.00 N ATOM 263 CA GLY A 20 -6.641 11.234 -0.440 1.00 0.00 C ATOM 264 C GLY A 20 -6.071 10.090 -1.253 1.00 0.00 C ATOM 265 O GLY A 20 -6.811 9.351 -1.903 1.00 0.00 O ATOM 0 H GLY A 20 -5.072 11.754 0.849 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.213 10.831 0.396 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.337 11.803 -1.057 1.00 0.00 H new ATOM 269 N ARG A 21 -4.751 9.942 -1.219 1.00 0.00 N ATOM 270 CA ARG A 21 -4.080 8.881 -1.961 1.00 0.00 C ATOM 271 C ARG A 21 -3.828 7.670 -1.068 1.00 0.00 C ATOM 272 O ARG A 21 -2.992 7.714 -0.166 1.00 0.00 O ATOM 273 CB ARG A 21 -2.756 9.388 -2.536 1.00 0.00 C ATOM 274 CG ARG A 21 -2.927 10.328 -3.719 1.00 0.00 C ATOM 275 CD ARG A 21 -1.673 10.374 -4.578 1.00 0.00 C ATOM 276 NE ARG A 21 -1.645 11.552 -5.441 1.00 0.00 N ATOM 277 CZ ARG A 21 -1.354 12.775 -5.007 1.00 0.00 C ATOM 278 NH1 ARG A 21 -1.068 12.977 -3.729 1.00 0.00 N ATOM 279 NH2 ARG A 21 -1.348 13.796 -5.854 1.00 0.00 N ATOM 0 H ARG A 21 -4.124 10.544 -0.685 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.731 8.578 -2.781 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.202 9.902 -1.751 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.153 8.534 -2.845 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.773 10.003 -4.325 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.160 11.330 -3.359 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.793 10.374 -3.935 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.620 9.474 -5.191 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.860 11.430 -6.431 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.071 12.194 -3.076 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.845 13.916 -3.398 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.567 13.643 -6.839 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.125 14.734 -5.521 1.00 0.00 H new ATOM 293 N VAL A 22 -4.557 6.589 -1.325 1.00 0.00 N ATOM 294 CA VAL A 22 -4.413 5.365 -0.547 1.00 0.00 C ATOM 295 C VAL A 22 -2.999 4.806 -0.659 1.00 0.00 C ATOM 296 O VAL A 22 -2.411 4.791 -1.740 1.00 0.00 O ATOM 297 CB VAL A 22 -5.416 4.288 -1.000 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.179 2.986 -0.250 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.843 4.774 -0.804 1.00 0.00 C ATOM 0 H VAL A 22 -5.254 6.536 -2.067 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.617 5.626 0.491 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.263 4.099 -2.063 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.898 2.238 -0.584 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.167 2.631 -0.447 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.302 3.155 0.820 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.539 4.001 -1.129 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.011 4.993 0.250 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.004 5.677 -1.392 1.00 0.00 H new ATOM 309 N TYR A 23 -2.459 4.347 0.464 1.00 0.00 N ATOM 310 CA TYR A 23 -1.113 3.789 0.493 1.00 0.00 C ATOM 311 C TYR A 23 -1.006 2.679 1.535 1.00 0.00 C ATOM 312 O TYR A 23 -1.593 2.766 2.614 1.00 0.00 O ATOM 313 CB TYR A 23 -0.090 4.886 0.793 1.00 0.00 C ATOM 314 CG TYR A 23 -0.182 5.433 2.200 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.443 4.789 3.260 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.898 6.594 2.469 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.361 5.284 4.546 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.984 7.098 3.752 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.354 6.439 4.788 1.00 0.00 C ATOM 320 OH TYR A 23 -0.439 6.937 6.068 1.00 0.00 O ATOM 0 H TYR A 23 -2.933 4.350 1.367 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.902 3.363 -0.488 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.913 4.490 0.631 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.228 5.703 0.085 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.003 3.885 3.075 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.395 7.110 1.661 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.854 4.770 5.358 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.541 8.003 3.943 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.978 7.756 6.065 1.00 0.00 H new ATOM 330 N TYR A 24 -0.251 1.638 1.204 1.00 0.00 N ATOM 331 CA TYR A 24 -0.066 0.509 2.108 1.00 0.00 C ATOM 332 C TYR A 24 1.192 0.687 2.954 1.00 0.00 C ATOM 333 O TYR A 24 2.123 1.392 2.561 1.00 0.00 O ATOM 334 CB TYR A 24 0.018 -0.797 1.319 1.00 0.00 C ATOM 335 CG TYR A 24 -1.055 -0.936 0.262 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.341 -0.458 0.484 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.784 -1.546 -0.956 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.324 -0.584 -0.478 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.761 -1.674 -1.924 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.030 -1.191 -1.680 1.00 0.00 C ATOM 341 OH TYR A 24 -4.006 -1.318 -2.642 1.00 0.00 O ATOM 0 H TYR A 24 0.243 1.552 0.316 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.927 0.467 2.775 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.996 -0.862 0.842 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.055 -1.636 2.012 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.575 0.020 1.424 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.208 -1.927 -1.150 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.319 -0.208 -0.289 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.533 -2.149 -2.866 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.633 -1.768 -3.429 1.00 0.00 H new ATOM 351 N VAL A 25 1.213 0.042 4.116 1.00 0.00 N ATOM 352 CA VAL A 25 2.357 0.127 5.016 1.00 0.00 C ATOM 353 C VAL A 25 2.817 -1.259 5.453 1.00 0.00 C ATOM 354 O VAL A 25 2.071 -1.998 6.095 1.00 0.00 O ATOM 355 CB VAL A 25 2.026 0.963 6.266 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.279 1.213 7.091 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.369 2.278 5.871 1.00 0.00 C ATOM 0 H VAL A 25 0.451 -0.545 4.456 1.00 0.00 H new ATOM 0 HA VAL A 25 3.159 0.615 4.463 1.00 0.00 H new ATOM 0 HB VAL A 25 1.322 0.400 6.879 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.024 1.805 7.970 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.703 0.260 7.407 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.009 1.753 6.489 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.142 2.855 6.767 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.047 2.847 5.235 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.446 2.075 5.327 1.00 0.00 H new ATOM 367 N ASP A 26 4.050 -1.606 5.099 1.00 0.00 N ATOM 368 CA ASP A 26 4.611 -2.903 5.456 1.00 0.00 C ATOM 369 C ASP A 26 5.232 -2.862 6.849 1.00 0.00 C ATOM 370 O ASP A 26 6.049 -1.991 7.151 1.00 0.00 O ATOM 371 CB ASP A 26 5.661 -3.328 4.428 1.00 0.00 C ATOM 372 CG ASP A 26 5.747 -4.835 4.278 1.00 0.00 C ATOM 373 OD1 ASP A 26 5.245 -5.549 5.172 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.319 -5.299 3.269 1.00 0.00 O ATOM 0 H ASP A 26 4.680 -1.007 4.565 1.00 0.00 H new ATOM 0 HA ASP A 26 3.802 -3.633 5.461 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.421 -2.883 3.462 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.635 -2.939 4.725 1.00 0.00 H new ATOM 379 N HIS A 27 4.840 -3.810 7.694 1.00 0.00 N ATOM 380 CA HIS A 27 5.358 -3.882 9.055 1.00 0.00 C ATOM 381 C HIS A 27 6.627 -4.728 9.110 1.00 0.00 C ATOM 382 O HIS A 27 7.436 -4.594 10.028 1.00 0.00 O ATOM 383 CB HIS A 27 4.303 -4.466 9.996 1.00 0.00 C ATOM 384 CG HIS A 27 3.100 -3.590 10.163 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.105 -2.445 10.933 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.850 -3.695 9.655 1.00 0.00 C ATOM 387 CE1 HIS A 27 1.910 -1.885 10.892 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.130 -2.623 10.123 1.00 0.00 N ATOM 0 H HIS A 27 4.166 -4.539 7.460 1.00 0.00 H new ATOM 0 HA HIS A 27 5.602 -2.870 9.377 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.986 -5.437 9.615 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.755 -4.639 10.973 1.00 0.00 H new ATOM 0 HD1 HIS A 27 3.906 -2.087 11.453 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.487 -4.476 9.003 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.620 -0.978 11.401 1.00 0.00 H new ATOM 396 N VAL A 28 6.796 -5.599 8.119 1.00 0.00 N ATOM 397 CA VAL A 28 7.966 -6.465 8.054 1.00 0.00 C ATOM 398 C VAL A 28 9.053 -5.855 7.177 1.00 0.00 C ATOM 399 O VAL A 28 10.221 -6.233 7.266 1.00 0.00 O ATOM 400 CB VAL A 28 7.603 -7.858 7.508 1.00 0.00 C ATOM 401 CG1 VAL A 28 6.619 -8.557 8.434 1.00 0.00 C ATOM 402 CG2 VAL A 28 7.036 -7.747 6.101 1.00 0.00 C ATOM 0 H VAL A 28 6.137 -5.723 7.351 1.00 0.00 H new ATOM 0 HA VAL A 28 8.340 -6.568 9.072 1.00 0.00 H new ATOM 0 HB VAL A 28 8.511 -8.459 7.464 1.00 0.00 H new ATOM 0 HG11 VAL A 28 6.375 -9.540 8.031 1.00 0.00 H new ATOM 0 HG12 VAL A 28 7.067 -8.671 9.421 1.00 0.00 H new ATOM 0 HG13 VAL A 28 5.709 -7.962 8.514 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.785 -8.741 5.730 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.139 -7.129 6.118 1.00 0.00 H new ATOM 0 HG23 VAL A 28 7.778 -7.292 5.445 1.00 0.00 H new ATOM 412 N GLU A 29 8.661 -4.909 6.330 1.00 0.00 N ATOM 413 CA GLU A 29 9.603 -4.244 5.437 1.00 0.00 C ATOM 414 C GLU A 29 9.764 -2.774 5.810 1.00 0.00 C ATOM 415 O GLU A 29 10.769 -2.144 5.478 1.00 0.00 O ATOM 416 CB GLU A 29 9.134 -4.366 3.985 1.00 0.00 C ATOM 417 CG GLU A 29 9.190 -5.784 3.443 1.00 0.00 C ATOM 418 CD GLU A 29 10.610 -6.275 3.239 1.00 0.00 C ATOM 419 OE1 GLU A 29 11.188 -5.997 2.167 1.00 0.00 O ATOM 420 OE2 GLU A 29 11.145 -6.938 4.153 1.00 0.00 O ATOM 0 H GLU A 29 7.698 -4.586 6.243 1.00 0.00 H new ATOM 0 HA GLU A 29 10.571 -4.734 5.542 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.111 -3.998 3.911 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.751 -3.722 3.358 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.674 -6.453 4.132 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.655 -5.828 2.495 1.00 0.00 H new ATOM 427 N LYS A 30 8.767 -2.233 6.501 1.00 0.00 N ATOM 428 CA LYS A 30 8.796 -0.837 6.921 1.00 0.00 C ATOM 429 C LYS A 30 8.902 0.091 5.717 1.00 0.00 C ATOM 430 O LYS A 30 9.801 0.930 5.644 1.00 0.00 O ATOM 431 CB LYS A 30 9.972 -0.594 7.871 1.00 0.00 C ATOM 432 CG LYS A 30 9.914 -1.428 9.138 1.00 0.00 C ATOM 433 CD LYS A 30 10.564 -2.787 8.942 1.00 0.00 C ATOM 434 CE LYS A 30 10.986 -3.401 10.267 1.00 0.00 C ATOM 435 NZ LYS A 30 12.352 -2.964 10.672 1.00 0.00 N ATOM 0 H LYS A 30 7.928 -2.740 6.782 1.00 0.00 H new ATOM 0 HA LYS A 30 7.864 -0.621 7.443 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.903 -0.810 7.346 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.997 0.461 8.142 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.416 -0.897 9.947 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.875 -1.561 9.440 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.867 -3.455 8.436 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.434 -2.685 8.294 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.271 -3.121 11.041 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.961 -4.488 10.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.602 -3.404 11.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.038 -3.253 9.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.370 -1.929 10.773 1.00 0.00 H new ATOM 449 N ARG A 31 7.978 -0.063 4.773 1.00 0.00 N ATOM 450 CA ARG A 31 7.967 0.764 3.572 1.00 0.00 C ATOM 451 C ARG A 31 6.558 1.260 3.266 1.00 0.00 C ATOM 452 O ARG A 31 5.571 0.582 3.554 1.00 0.00 O ATOM 453 CB ARG A 31 8.510 -0.028 2.380 1.00 0.00 C ATOM 454 CG ARG A 31 7.954 -1.438 2.280 1.00 0.00 C ATOM 455 CD ARG A 31 8.350 -2.102 0.970 1.00 0.00 C ATOM 456 NE ARG A 31 7.781 -1.412 -0.186 1.00 0.00 N ATOM 457 CZ ARG A 31 8.228 -1.568 -1.428 1.00 0.00 C ATOM 458 NH1 ARG A 31 9.243 -2.385 -1.672 1.00 0.00 N ATOM 459 NH2 ARG A 31 7.659 -0.907 -2.427 1.00 0.00 N ATOM 0 H ARG A 31 7.228 -0.753 4.817 1.00 0.00 H new ATOM 0 HA ARG A 31 8.607 1.629 3.749 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.278 0.511 1.461 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.596 -0.080 2.454 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.319 -2.034 3.116 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.867 -1.408 2.360 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.437 -2.117 0.885 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.016 -3.140 0.974 1.00 0.00 H new ATOM 0 HE ARG A 31 6.998 -0.776 -0.031 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.682 -2.895 -0.906 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.585 -2.503 -2.626 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.877 -0.278 -2.243 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.003 -1.028 -3.380 1.00 0.00 H new ATOM 473 N THR A 32 6.469 2.451 2.680 1.00 0.00 N ATOM 474 CA THR A 32 5.181 3.040 2.336 1.00 0.00 C ATOM 475 C THR A 32 5.052 3.241 0.830 1.00 0.00 C ATOM 476 O THR A 32 5.949 3.786 0.187 1.00 0.00 O ATOM 477 CB THR A 32 4.976 4.393 3.043 1.00 0.00 C ATOM 478 OG1 THR A 32 6.217 5.107 3.103 1.00 0.00 O ATOM 479 CG2 THR A 32 4.431 4.192 4.448 1.00 0.00 C ATOM 0 H THR A 32 7.275 3.026 2.434 1.00 0.00 H new ATOM 0 HA THR A 32 4.414 2.342 2.673 1.00 0.00 H new ATOM 0 HB THR A 32 4.252 4.972 2.470 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.078 5.967 3.552 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.294 5.161 4.927 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.473 3.675 4.396 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.134 3.596 5.029 1.00 0.00 H new ATOM 487 N THR A 33 3.931 2.796 0.272 1.00 0.00 N ATOM 488 CA THR A 33 3.685 2.927 -1.157 1.00 0.00 C ATOM 489 C THR A 33 2.208 3.179 -1.441 1.00 0.00 C ATOM 490 O THR A 33 1.335 2.549 -0.845 1.00 0.00 O ATOM 491 CB THR A 33 4.133 1.668 -1.922 1.00 0.00 C ATOM 492 OG1 THR A 33 3.676 1.728 -3.279 1.00 0.00 O ATOM 493 CG2 THR A 33 3.595 0.410 -1.256 1.00 0.00 C ATOM 0 H THR A 33 3.179 2.341 0.789 1.00 0.00 H new ATOM 0 HA THR A 33 4.270 3.780 -1.500 1.00 0.00 H new ATOM 0 HB THR A 33 5.222 1.631 -1.908 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.876 1.171 -3.380 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.924 -0.466 -1.814 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.969 0.351 -0.234 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.506 0.443 -1.242 1.00 0.00 H new ATOM 501 N TRP A 34 1.935 4.106 -2.353 1.00 0.00 N ATOM 502 CA TRP A 34 0.564 4.442 -2.715 1.00 0.00 C ATOM 503 C TRP A 34 -0.097 3.293 -3.469 1.00 0.00 C ATOM 504 O TRP A 34 -1.305 3.080 -3.361 1.00 0.00 O ATOM 505 CB TRP A 34 0.534 5.711 -3.568 1.00 0.00 C ATOM 506 CG TRP A 34 1.346 6.832 -2.991 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.624 7.176 -3.330 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.936 7.752 -1.975 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.032 8.256 -2.584 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.014 8.629 -1.746 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.238 7.923 -1.237 1.00 0.00 C ATOM 512 CZ2 TRP A 34 1.952 9.658 -0.810 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.299 8.943 -0.307 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.790 9.802 -0.102 1.00 0.00 C ATOM 0 H TRP A 34 2.646 4.638 -2.855 1.00 0.00 H new ATOM 0 HA TRP A 34 0.006 4.618 -1.795 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.906 5.479 -4.566 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.499 6.040 -3.681 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.225 6.674 -4.074 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.945 8.707 -2.644 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.084 7.269 -1.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.791 10.319 -0.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.200 9.081 0.272 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.710 10.593 0.629 1.00 0.00 H new ATOM 525 N ASP A 35 0.702 2.555 -4.232 1.00 0.00 N ATOM 526 CA ASP A 35 0.194 1.427 -5.004 1.00 0.00 C ATOM 527 C ASP A 35 0.688 0.105 -4.423 1.00 0.00 C ATOM 528 O ASP A 35 1.440 0.087 -3.450 1.00 0.00 O ATOM 529 CB ASP A 35 0.623 1.548 -6.467 1.00 0.00 C ATOM 530 CG ASP A 35 -0.376 0.919 -7.418 1.00 0.00 C ATOM 531 OD1 ASP A 35 -1.591 1.031 -7.159 1.00 0.00 O ATOM 532 OD2 ASP A 35 0.058 0.312 -8.420 1.00 0.00 O ATOM 0 H ASP A 35 1.704 2.718 -4.332 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.895 1.442 -4.951 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.748 2.601 -6.720 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.595 1.072 -6.598 1.00 0.00 H new ATOM 537 N ARG A 36 0.257 -0.997 -5.027 1.00 0.00 N ATOM 538 CA ARG A 36 0.653 -2.324 -4.568 1.00 0.00 C ATOM 539 C ARG A 36 2.170 -2.488 -4.624 1.00 0.00 C ATOM 540 O ARG A 36 2.860 -1.843 -5.414 1.00 0.00 O ATOM 541 CB ARG A 36 -0.019 -3.403 -5.418 1.00 0.00 C ATOM 542 CG ARG A 36 -1.508 -3.176 -5.625 1.00 0.00 C ATOM 543 CD ARG A 36 -2.250 -4.488 -5.821 1.00 0.00 C ATOM 544 NE ARG A 36 -1.856 -5.161 -7.056 1.00 0.00 N ATOM 545 CZ ARG A 36 -2.501 -6.206 -7.561 1.00 0.00 C ATOM 546 NH1 ARG A 36 -3.567 -6.693 -6.943 1.00 0.00 N ATOM 547 NH2 ARG A 36 -2.081 -6.765 -8.690 1.00 0.00 N ATOM 0 H ARG A 36 -0.366 -0.998 -5.835 1.00 0.00 H new ATOM 0 HA ARG A 36 0.330 -2.434 -3.533 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.472 -3.446 -6.390 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.129 -4.373 -4.943 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.920 -2.649 -4.764 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.662 -2.536 -6.494 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.056 -5.144 -4.973 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.323 -4.298 -5.838 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.041 -4.809 -7.558 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.894 -6.265 -6.077 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.060 -7.496 -7.333 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.262 -6.392 -9.170 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.577 -7.568 -9.077 1.00 0.00 H new ATOM 561 N PRO A 37 2.702 -3.370 -3.766 1.00 0.00 N ATOM 562 CA PRO A 37 4.141 -3.640 -3.697 1.00 0.00 C ATOM 563 C PRO A 37 4.650 -4.383 -4.929 1.00 0.00 C ATOM 564 O PRO A 37 4.540 -5.605 -5.018 1.00 0.00 O ATOM 565 CB PRO A 37 4.280 -4.516 -2.449 1.00 0.00 C ATOM 566 CG PRO A 37 2.950 -5.169 -2.296 1.00 0.00 C ATOM 567 CD PRO A 37 1.939 -4.173 -2.795 1.00 0.00 C ATOM 0 HA PRO A 37 4.726 -2.721 -3.656 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.072 -5.255 -2.570 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.532 -3.919 -1.572 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.902 -6.095 -2.869 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.760 -5.429 -1.255 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.086 -4.666 -3.263 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.547 -3.558 -1.985 1.00 0.00 H new ATOM 575 N SER A 38 5.208 -3.634 -5.875 1.00 0.00 N ATOM 576 CA SER A 38 5.732 -4.223 -7.103 1.00 0.00 C ATOM 577 C SER A 38 7.200 -3.855 -7.298 1.00 0.00 C ATOM 578 O SER A 38 7.629 -2.758 -6.945 1.00 0.00 O ATOM 579 CB SER A 38 4.913 -3.752 -8.308 1.00 0.00 C ATOM 580 OG SER A 38 4.554 -2.388 -8.180 1.00 0.00 O ATOM 0 H SER A 38 5.309 -2.621 -5.815 1.00 0.00 H new ATOM 0 HA SER A 38 5.655 -5.307 -7.020 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.490 -3.895 -9.222 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.014 -4.361 -8.400 1.00 0.00 H new ATOM 0 HG SER A 38 4.033 -2.112 -8.963 1.00 0.00 H new ATOM 586 N GLY A 39 7.965 -4.784 -7.863 1.00 0.00 N ATOM 587 CA GLY A 39 9.377 -4.541 -8.095 1.00 0.00 C ATOM 588 C GLY A 39 10.246 -5.694 -7.638 1.00 0.00 C ATOM 589 O GLY A 39 9.804 -6.583 -6.910 1.00 0.00 O ATOM 0 H GLY A 39 7.632 -5.700 -8.164 1.00 0.00 H new ATOM 0 HA2 GLY A 39 9.542 -4.365 -9.158 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.677 -3.634 -7.571 1.00 0.00 H new ATOM 593 N PRO A 40 11.517 -5.690 -8.068 1.00 0.00 N ATOM 594 CA PRO A 40 12.478 -6.738 -7.712 1.00 0.00 C ATOM 595 C PRO A 40 12.874 -6.683 -6.240 1.00 0.00 C ATOM 596 O PRO A 40 13.388 -5.671 -5.764 1.00 0.00 O ATOM 597 CB PRO A 40 13.685 -6.432 -8.602 1.00 0.00 C ATOM 598 CG PRO A 40 13.583 -4.974 -8.888 1.00 0.00 C ATOM 599 CD PRO A 40 12.113 -4.662 -8.939 1.00 0.00 C ATOM 0 HA PRO A 40 12.066 -7.736 -7.860 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.621 -6.672 -8.097 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.659 -7.019 -9.520 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.079 -4.389 -8.113 1.00 0.00 H new ATOM 0 HG3 PRO A 40 14.067 -4.727 -9.833 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.903 -3.656 -8.576 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.724 -4.722 -9.956 1.00 0.00 H new ATOM 607 N SER A 41 12.634 -7.778 -5.525 1.00 0.00 N ATOM 608 CA SER A 41 12.964 -7.853 -4.107 1.00 0.00 C ATOM 609 C SER A 41 14.127 -8.810 -3.870 1.00 0.00 C ATOM 610 O SER A 41 14.298 -9.789 -4.596 1.00 0.00 O ATOM 611 CB SER A 41 11.743 -8.306 -3.302 1.00 0.00 C ATOM 612 OG SER A 41 10.565 -7.667 -3.760 1.00 0.00 O ATOM 0 H SER A 41 12.212 -8.625 -5.905 1.00 0.00 H new ATOM 0 HA SER A 41 13.262 -6.859 -3.775 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.630 -9.387 -3.385 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.896 -8.081 -2.246 1.00 0.00 H new ATOM 0 HG SER A 41 9.799 -7.974 -3.231 1.00 0.00 H new ATOM 618 N SER A 42 14.925 -8.519 -2.847 1.00 0.00 N ATOM 619 CA SER A 42 16.076 -9.352 -2.515 1.00 0.00 C ATOM 620 C SER A 42 16.233 -9.483 -1.003 1.00 0.00 C ATOM 621 O SER A 42 15.972 -8.541 -0.255 1.00 0.00 O ATOM 622 CB SER A 42 17.351 -8.761 -3.122 1.00 0.00 C ATOM 623 OG SER A 42 17.104 -8.232 -4.413 1.00 0.00 O ATOM 0 H SER A 42 14.796 -7.714 -2.234 1.00 0.00 H new ATOM 0 HA SER A 42 15.909 -10.345 -2.933 1.00 0.00 H new ATOM 0 HB2 SER A 42 17.737 -7.976 -2.472 1.00 0.00 H new ATOM 0 HB3 SER A 42 18.120 -9.531 -3.182 1.00 0.00 H new ATOM 0 HG SER A 42 17.934 -7.859 -4.778 1.00 0.00 H new ATOM 629 N GLY A 43 16.662 -10.660 -0.559 1.00 0.00 N ATOM 630 CA GLY A 43 16.846 -10.895 0.862 1.00 0.00 C ATOM 631 C GLY A 43 16.434 -12.294 1.276 1.00 0.00 C ATOM 632 O GLY A 43 15.238 -12.581 1.309 1.00 0.00 O ATOM 0 H GLY A 43 16.886 -11.455 -1.157 1.00 0.00 H new ATOM 0 HA2 GLY A 43 17.893 -10.736 1.121 1.00 0.00 H new ATOM 0 HA3 GLY A 43 16.264 -10.166 1.426 1.00 0.00 H new TER 636 GLY A 43