USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 281 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 34 LYS NZ :NH3+ -156:sc= -1.43! (180deg=0) USER MOD Set 1.2: A 38 GLN : amide:sc= -7.27! K(o=-8.7!,f=-0.72) 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0454) USER MOD Single : A 14 GLN : amide:sc= -2.07! C(o=-2.1!,f=-0.89!) USER MOD Single : A 20 SER OG : rot -160:sc= -0.408 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -1.8! C(o=-1.8!,f=-4.1!) USER MOD Single : A 26 ASN : amide:sc= 0.967 K(o=0.97,f=-0.017) USER MOD Single : A 27 SER OG : rot -26:sc= 0.331 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -101:sc= -0.0458 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -29:sc= 0.998 USER MOD Single : A 37 MET CE :methyl 159:sc= -0.164 (180deg=-0.815) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.496 -10.839 11.006 1.00 13.26 N ATOM 2 CA GLY A 1 15.092 -10.419 10.797 1.00 12.34 C ATOM 3 C GLY A 1 14.905 -9.746 9.461 1.00 11.62 C ATOM 4 O GLY A 1 15.498 -8.700 9.196 1.00 11.73 O ATOM 0 H1 GLY A 1 16.586 -11.298 11.935 1.00 13.26 H new ATOM 0 H2 GLY A 1 16.773 -11.509 10.260 1.00 13.26 H new ATOM 0 H3 GLY A 1 17.117 -10.005 10.970 1.00 13.26 H new ATOM 0 HA2 GLY A 1 14.438 -11.289 10.861 1.00 12.34 H new ATOM 0 HA3 GLY A 1 14.794 -9.737 11.593 1.00 12.34 H new ATOM 10 N SER A 2 14.086 -10.346 8.620 1.00 11.08 N ATOM 11 CA SER A 2 13.893 -9.863 7.268 1.00 10.58 C ATOM 12 C SER A 2 12.660 -8.970 7.192 1.00 9.52 C ATOM 13 O SER A 2 11.913 -8.837 8.169 1.00 9.38 O ATOM 14 CB SER A 2 13.746 -11.051 6.325 1.00 10.91 C ATOM 15 OG SER A 2 14.775 -12.004 6.558 1.00 11.66 O ATOM 0 H SER A 2 13.540 -11.175 8.852 1.00 11.08 H new ATOM 0 HA SER A 2 14.759 -9.272 6.971 1.00 10.58 H new ATOM 0 HB2 SER A 2 12.771 -11.518 6.468 1.00 10.91 H new ATOM 0 HB3 SER A 2 13.787 -10.709 5.291 1.00 10.91 H new ATOM 0 HG SER A 2 14.665 -12.761 5.945 1.00 11.66 H new ATOM 21 N SER A 3 12.438 -8.362 6.036 1.00 8.99 N ATOM 22 CA SER A 3 11.295 -7.487 5.858 1.00 8.10 C ATOM 23 C SER A 3 10.024 -8.296 5.623 1.00 7.32 C ATOM 24 O SER A 3 9.633 -8.560 4.487 1.00 7.43 O ATOM 25 CB SER A 3 11.544 -6.519 4.701 1.00 8.17 C ATOM 26 OG SER A 3 12.692 -5.725 4.952 1.00 8.81 O ATOM 0 H SER A 3 13.032 -8.459 5.213 1.00 8.99 H new ATOM 0 HA SER A 3 11.159 -6.907 6.771 1.00 8.10 H new ATOM 0 HB2 SER A 3 11.677 -7.078 3.775 1.00 8.17 H new ATOM 0 HB3 SER A 3 10.674 -5.877 4.564 1.00 8.17 H new ATOM 0 HG SER A 3 12.837 -5.113 4.201 1.00 8.81 H new ATOM 32 N SER A 4 9.403 -8.726 6.707 1.00 6.80 N ATOM 33 CA SER A 4 8.150 -9.451 6.620 1.00 6.24 C ATOM 34 C SER A 4 6.980 -8.484 6.748 1.00 5.32 C ATOM 35 O SER A 4 6.442 -8.274 7.839 1.00 5.30 O ATOM 36 CB SER A 4 8.079 -10.546 7.690 1.00 6.97 C ATOM 37 OG SER A 4 6.910 -11.334 7.544 1.00 7.63 O ATOM 0 H SER A 4 9.747 -8.585 7.657 1.00 6.80 H new ATOM 0 HA SER A 4 8.093 -9.937 5.646 1.00 6.24 H new ATOM 0 HB2 SER A 4 8.961 -11.183 7.620 1.00 6.97 H new ATOM 0 HB3 SER A 4 8.092 -10.091 8.680 1.00 6.97 H new ATOM 0 HG SER A 4 6.892 -12.025 8.239 1.00 7.63 H new ATOM 43 N GLY A 5 6.616 -7.875 5.632 1.00 4.78 N ATOM 44 CA GLY A 5 5.546 -6.907 5.628 1.00 4.00 C ATOM 45 C GLY A 5 5.478 -6.169 4.314 1.00 3.06 C ATOM 46 O GLY A 5 5.561 -6.781 3.251 1.00 3.17 O ATOM 0 H GLY A 5 7.048 -8.037 4.722 1.00 4.78 H new ATOM 0 HA2 GLY A 5 4.597 -7.410 5.814 1.00 4.00 H new ATOM 0 HA3 GLY A 5 5.694 -6.195 6.440 1.00 4.00 H new ATOM 50 N LEU A 6 5.343 -4.858 4.384 1.00 2.34 N ATOM 51 CA LEU A 6 5.255 -4.043 3.185 1.00 1.42 C ATOM 52 C LEU A 6 6.544 -3.253 2.982 1.00 1.24 C ATOM 53 O LEU A 6 7.234 -2.922 3.948 1.00 1.77 O ATOM 54 CB LEU A 6 4.052 -3.085 3.256 1.00 0.81 C ATOM 55 CG LEU A 6 2.665 -3.739 3.173 1.00 0.51 C ATOM 56 CD1 LEU A 6 2.594 -4.704 1.999 1.00 0.68 C ATOM 57 CD2 LEU A 6 2.315 -4.447 4.475 1.00 0.69 C ATOM 0 H LEU A 6 5.292 -4.334 5.258 1.00 2.34 H new ATOM 0 HA LEU A 6 5.112 -4.710 2.335 1.00 1.42 H new ATOM 0 HB2 LEU A 6 4.113 -2.526 4.190 1.00 0.81 H new ATOM 0 HB3 LEU A 6 4.140 -2.362 2.445 1.00 0.81 H new ATOM 0 HG LEU A 6 1.931 -2.950 3.012 1.00 0.51 H new ATOM 0 HD11 LEU A 6 1.603 -5.156 1.959 1.00 0.68 H new ATOM 0 HD12 LEU A 6 2.784 -4.163 1.072 1.00 0.68 H new ATOM 0 HD13 LEU A 6 3.344 -5.485 2.124 1.00 0.68 H new ATOM 0 HD21 LEU A 6 1.328 -4.901 4.388 1.00 0.69 H new ATOM 0 HD22 LEU A 6 3.054 -5.222 4.678 1.00 0.69 H new ATOM 0 HD23 LEU A 6 2.312 -3.726 5.292 1.00 0.69 H new ATOM 69 N PRO A 7 6.894 -2.973 1.713 1.00 0.83 N ATOM 70 CA PRO A 7 8.085 -2.187 1.351 1.00 0.65 C ATOM 71 C PRO A 7 8.148 -0.829 2.058 1.00 0.67 C ATOM 72 O PRO A 7 7.128 -0.308 2.513 1.00 0.62 O ATOM 73 CB PRO A 7 7.948 -1.989 -0.165 1.00 0.52 C ATOM 74 CG PRO A 7 6.557 -2.406 -0.503 1.00 0.83 C ATOM 75 CD PRO A 7 6.170 -3.424 0.522 1.00 1.04 C ATOM 0 HA PRO A 7 8.999 -2.700 1.650 1.00 0.65 H new ATOM 0 HB2 PRO A 7 8.123 -0.949 -0.441 1.00 0.52 H new ATOM 0 HB3 PRO A 7 8.679 -2.590 -0.706 1.00 0.52 H new ATOM 0 HG2 PRO A 7 5.878 -1.553 -0.481 1.00 0.83 H new ATOM 0 HG3 PRO A 7 6.509 -2.826 -1.508 1.00 0.83 H new ATOM 0 HD2 PRO A 7 5.093 -3.444 0.686 1.00 1.04 H new ATOM 0 HD3 PRO A 7 6.466 -4.430 0.225 1.00 1.04 H new ATOM 83 N PRO A 8 9.359 -0.244 2.146 1.00 0.96 N ATOM 84 CA PRO A 8 9.599 1.019 2.870 1.00 1.13 C ATOM 85 C PRO A 8 8.700 2.170 2.417 1.00 1.06 C ATOM 86 O PRO A 8 8.859 2.703 1.316 1.00 1.14 O ATOM 87 CB PRO A 8 11.061 1.342 2.545 1.00 1.39 C ATOM 88 CG PRO A 8 11.677 0.030 2.218 1.00 1.49 C ATOM 89 CD PRO A 8 10.600 -0.774 1.549 1.00 1.24 C ATOM 0 HA PRO A 8 9.382 0.905 3.932 1.00 1.13 H new ATOM 0 HB2 PRO A 8 11.136 2.034 1.706 1.00 1.39 H new ATOM 0 HB3 PRO A 8 11.560 1.813 3.392 1.00 1.39 H new ATOM 0 HG2 PRO A 8 12.537 0.155 1.560 1.00 1.49 H new ATOM 0 HG3 PRO A 8 12.035 -0.469 3.119 1.00 1.49 H new ATOM 0 HD2 PRO A 8 10.614 -0.643 0.467 1.00 1.24 H new ATOM 0 HD3 PRO A 8 10.716 -1.840 1.742 1.00 1.24 H new ATOM 97 N GLY A 9 7.754 2.544 3.271 1.00 1.07 N ATOM 98 CA GLY A 9 6.910 3.687 2.996 1.00 1.24 C ATOM 99 C GLY A 9 5.541 3.280 2.497 1.00 1.02 C ATOM 100 O GLY A 9 4.806 4.097 1.948 1.00 1.28 O ATOM 0 H GLY A 9 7.557 2.071 4.153 1.00 1.07 H new ATOM 0 HA2 GLY A 9 6.802 4.283 3.902 1.00 1.24 H new ATOM 0 HA3 GLY A 9 7.392 4.322 2.252 1.00 1.24 H new ATOM 104 N TRP A 10 5.187 2.016 2.686 1.00 0.68 N ATOM 105 CA TRP A 10 3.906 1.507 2.210 1.00 0.51 C ATOM 106 C TRP A 10 3.233 0.643 3.269 1.00 0.49 C ATOM 107 O TRP A 10 3.903 0.052 4.117 1.00 0.68 O ATOM 108 CB TRP A 10 4.105 0.708 0.921 1.00 0.39 C ATOM 109 CG TRP A 10 4.621 1.545 -0.208 1.00 0.96 C ATOM 110 CD1 TRP A 10 5.927 1.810 -0.498 1.00 1.71 C ATOM 111 CD2 TRP A 10 3.840 2.230 -1.190 1.00 1.00 C ATOM 112 NE1 TRP A 10 6.006 2.625 -1.599 1.00 2.22 N ATOM 113 CE2 TRP A 10 4.737 2.898 -2.041 1.00 1.77 C ATOM 114 CE3 TRP A 10 2.471 2.351 -1.428 1.00 0.67 C ATOM 115 CZ2 TRP A 10 4.310 3.663 -3.120 1.00 2.02 C ATOM 116 CZ3 TRP A 10 2.045 3.114 -2.496 1.00 0.89 C ATOM 117 CH2 TRP A 10 2.964 3.763 -3.334 1.00 1.50 C ATOM 0 H TRP A 10 5.766 1.326 3.164 1.00 0.68 H new ATOM 0 HA TRP A 10 3.255 2.357 2.005 1.00 0.51 H new ATOM 0 HB2 TRP A 10 4.802 -0.109 1.109 1.00 0.39 H new ATOM 0 HB3 TRP A 10 3.157 0.257 0.629 1.00 0.39 H new ATOM 0 HD1 TRP A 10 6.774 1.434 0.057 1.00 1.71 H new ATOM 0 HE1 TRP A 10 6.868 2.971 -2.020 1.00 2.22 H new ATOM 0 HE3 TRP A 10 1.756 1.856 -0.787 1.00 0.67 H new ATOM 0 HZ2 TRP A 10 5.017 4.161 -3.767 1.00 2.02 H new ATOM 0 HZ3 TRP A 10 0.987 3.213 -2.690 1.00 0.89 H new ATOM 0 HH2 TRP A 10 2.601 4.352 -4.163 1.00 1.50 H new ATOM 128 N GLU A 11 1.908 0.585 3.225 1.00 0.47 N ATOM 129 CA GLU A 11 1.141 -0.174 4.204 1.00 0.55 C ATOM 130 C GLU A 11 -0.112 -0.753 3.548 1.00 0.39 C ATOM 131 O GLU A 11 -0.988 -0.006 3.127 1.00 0.49 O ATOM 132 CB GLU A 11 0.735 0.748 5.350 1.00 0.80 C ATOM 133 CG GLU A 11 0.578 0.055 6.690 1.00 1.03 C ATOM 134 CD GLU A 11 1.905 -0.129 7.390 1.00 1.15 C ATOM 135 OE1 GLU A 11 2.459 0.863 7.906 1.00 1.30 O ATOM 136 OE2 GLU A 11 2.387 -1.278 7.437 1.00 1.59 O ATOM 0 H GLU A 11 1.341 1.056 2.520 1.00 0.47 H new ATOM 0 HA GLU A 11 1.753 -0.990 4.587 1.00 0.55 H new ATOM 0 HB2 GLU A 11 1.482 1.536 5.448 1.00 0.80 H new ATOM 0 HB3 GLU A 11 -0.207 1.233 5.093 1.00 0.80 H new ATOM 0 HG2 GLU A 11 -0.089 0.639 7.324 1.00 1.03 H new ATOM 0 HG3 GLU A 11 0.108 -0.917 6.543 1.00 1.03 H new ATOM 143 N GLU A 12 -0.203 -2.068 3.450 1.00 0.37 N ATOM 144 CA GLU A 12 -1.343 -2.686 2.776 1.00 0.36 C ATOM 145 C GLU A 12 -2.508 -2.893 3.743 1.00 0.37 C ATOM 146 O GLU A 12 -2.443 -3.740 4.634 1.00 0.44 O ATOM 147 CB GLU A 12 -0.945 -4.026 2.163 1.00 0.43 C ATOM 148 CG GLU A 12 -1.991 -4.591 1.212 1.00 0.65 C ATOM 149 CD GLU A 12 -1.705 -6.019 0.796 1.00 0.64 C ATOM 150 OE1 GLU A 12 -0.696 -6.240 0.090 1.00 1.04 O ATOM 151 OE2 GLU A 12 -2.480 -6.922 1.164 1.00 0.94 O ATOM 0 H GLU A 12 0.485 -2.724 3.821 1.00 0.37 H new ATOM 0 HA GLU A 12 -1.662 -2.010 1.983 1.00 0.36 H new ATOM 0 HB2 GLU A 12 -0.004 -3.906 1.626 1.00 0.43 H new ATOM 0 HB3 GLU A 12 -0.767 -4.744 2.963 1.00 0.43 H new ATOM 0 HG2 GLU A 12 -2.970 -4.547 1.690 1.00 0.65 H new ATOM 0 HG3 GLU A 12 -2.042 -3.963 0.323 1.00 0.65 H new ATOM 158 N LYS A 13 -3.574 -2.121 3.561 1.00 0.35 N ATOM 159 CA LYS A 13 -4.770 -2.240 4.393 1.00 0.39 C ATOM 160 C LYS A 13 -6.017 -2.282 3.523 1.00 0.37 C ATOM 161 O LYS A 13 -6.045 -1.704 2.446 1.00 0.46 O ATOM 162 CB LYS A 13 -4.877 -1.089 5.405 1.00 0.46 C ATOM 163 CG LYS A 13 -4.230 -1.393 6.752 1.00 0.62 C ATOM 164 CD LYS A 13 -2.714 -1.303 6.693 1.00 0.79 C ATOM 165 CE LYS A 13 -2.064 -1.870 7.948 1.00 1.00 C ATOM 166 NZ LYS A 13 -2.526 -1.182 9.185 1.00 1.62 N ATOM 0 H LYS A 13 -3.636 -1.401 2.841 1.00 0.35 H new ATOM 0 HA LYS A 13 -4.687 -3.172 4.953 1.00 0.39 H new ATOM 0 HB2 LYS A 13 -4.411 -0.200 4.981 1.00 0.46 H new ATOM 0 HB3 LYS A 13 -5.929 -0.853 5.563 1.00 0.46 H new ATOM 0 HG2 LYS A 13 -4.605 -0.694 7.500 1.00 0.62 H new ATOM 0 HG3 LYS A 13 -4.521 -2.392 7.076 1.00 0.62 H new ATOM 0 HD2 LYS A 13 -2.352 -1.845 5.820 1.00 0.79 H new ATOM 0 HD3 LYS A 13 -2.416 -0.262 6.568 1.00 0.79 H new ATOM 0 HE2 LYS A 13 -2.289 -2.934 8.022 1.00 1.00 H new ATOM 0 HE3 LYS A 13 -0.981 -1.778 7.867 1.00 1.00 H new ATOM 0 HZ1 LYS A 13 -2.019 -1.568 10.007 1.00 1.62 H new ATOM 0 HZ2 LYS A 13 -2.335 -0.163 9.107 1.00 1.62 H new ATOM 0 HZ3 LYS A 13 -3.548 -1.334 9.306 1.00 1.62 H new ATOM 180 N GLN A 14 -7.047 -2.960 3.996 1.00 0.35 N ATOM 181 CA GLN A 14 -8.258 -3.149 3.215 1.00 0.38 C ATOM 182 C GLN A 14 -9.441 -2.410 3.836 1.00 0.45 C ATOM 183 O GLN A 14 -9.456 -2.148 5.042 1.00 0.61 O ATOM 184 CB GLN A 14 -8.576 -4.650 3.088 1.00 0.43 C ATOM 185 CG GLN A 14 -9.106 -5.305 4.361 1.00 0.96 C ATOM 186 CD GLN A 14 -8.098 -5.332 5.500 1.00 1.01 C ATOM 187 OE1 GLN A 14 -7.321 -6.273 5.636 1.00 1.55 O ATOM 188 NE2 GLN A 14 -8.110 -4.298 6.335 1.00 0.96 N ATOM 0 H GLN A 14 -7.070 -3.391 4.920 1.00 0.35 H new ATOM 0 HA GLN A 14 -8.087 -2.733 2.222 1.00 0.38 H new ATOM 0 HB2 GLN A 14 -9.311 -4.785 2.294 1.00 0.43 H new ATOM 0 HB3 GLN A 14 -7.672 -5.173 2.777 1.00 0.43 H new ATOM 0 HG2 GLN A 14 -9.998 -4.771 4.689 1.00 0.96 H new ATOM 0 HG3 GLN A 14 -9.411 -6.326 4.134 1.00 0.96 H new ATOM 0 HE21 GLN A 14 -8.770 -3.534 6.191 1.00 0.96 H new ATOM 0 HE22 GLN A 14 -7.459 -4.269 7.120 1.00 0.96 H new ATOM 197 N ASP A 15 -10.418 -2.070 3.007 1.00 0.63 N ATOM 198 CA ASP A 15 -11.670 -1.492 3.490 1.00 0.69 C ATOM 199 C ASP A 15 -12.537 -2.588 4.083 1.00 1.52 C ATOM 200 O ASP A 15 -12.213 -3.774 3.978 1.00 2.16 O ATOM 201 CB ASP A 15 -12.466 -0.830 2.357 1.00 0.85 C ATOM 202 CG ASP A 15 -11.776 0.355 1.718 1.00 1.82 C ATOM 203 OD1 ASP A 15 -11.760 1.435 2.341 1.00 2.34 O ATOM 204 OD2 ASP A 15 -11.218 0.207 0.612 1.00 2.58 O ATOM 0 H ASP A 15 -10.370 -2.184 1.994 1.00 0.63 H new ATOM 0 HA ASP A 15 -11.414 -0.738 4.235 1.00 0.69 H new ATOM 0 HB2 ASP A 15 -12.668 -1.575 1.588 1.00 0.85 H new ATOM 0 HB3 ASP A 15 -13.430 -0.506 2.748 1.00 0.85 H new ATOM 209 N ASP A 16 -13.670 -2.197 4.656 1.00 1.82 N ATOM 210 CA ASP A 16 -14.673 -3.155 5.110 1.00 2.49 C ATOM 211 C ASP A 16 -15.310 -3.827 3.901 1.00 2.10 C ATOM 212 O ASP A 16 -16.038 -4.809 4.021 1.00 2.64 O ATOM 213 CB ASP A 16 -15.768 -2.457 5.920 1.00 3.13 C ATOM 214 CG ASP A 16 -15.237 -1.672 7.104 1.00 3.66 C ATOM 215 OD1 ASP A 16 -14.785 -0.527 6.905 1.00 4.07 O ATOM 216 OD2 ASP A 16 -15.303 -2.182 8.237 1.00 4.05 O ATOM 0 H ASP A 16 -13.918 -1.221 4.818 1.00 1.82 H new ATOM 0 HA ASP A 16 -14.182 -3.894 5.743 1.00 2.49 H new ATOM 0 HB2 ASP A 16 -16.320 -1.783 5.265 1.00 3.13 H new ATOM 0 HB3 ASP A 16 -16.476 -3.204 6.278 1.00 3.13 H new ATOM 221 N ARG A 17 -15.023 -3.266 2.732 1.00 1.36 N ATOM 222 CA ARG A 17 -15.586 -3.730 1.474 1.00 1.21 C ATOM 223 C ARG A 17 -14.782 -4.913 0.935 1.00 1.22 C ATOM 224 O ARG A 17 -15.156 -5.527 -0.060 1.00 1.90 O ATOM 225 CB ARG A 17 -15.576 -2.579 0.460 1.00 1.13 C ATOM 226 CG ARG A 17 -16.019 -1.253 1.064 1.00 1.48 C ATOM 227 CD ARG A 17 -15.830 -0.089 0.104 1.00 2.03 C ATOM 228 NE ARG A 17 -16.879 -0.023 -0.910 1.00 2.32 N ATOM 229 CZ ARG A 17 -16.798 0.729 -2.008 1.00 2.86 C ATOM 230 NH1 ARG A 17 -15.673 1.369 -2.302 1.00 3.27 N ATOM 231 NH2 ARG A 17 -17.836 0.827 -2.823 1.00 3.41 N ATOM 0 H ARG A 17 -14.390 -2.473 2.632 1.00 1.36 H new ATOM 0 HA ARG A 17 -16.612 -4.060 1.640 1.00 1.21 H new ATOM 0 HB2 ARG A 17 -14.571 -2.469 0.053 1.00 1.13 H new ATOM 0 HB3 ARG A 17 -16.232 -2.830 -0.373 1.00 1.13 H new ATOM 0 HG2 ARG A 17 -17.069 -1.319 1.349 1.00 1.48 H new ATOM 0 HG3 ARG A 17 -15.452 -1.064 1.976 1.00 1.48 H new ATOM 0 HD2 ARG A 17 -15.815 0.844 0.668 1.00 2.03 H new ATOM 0 HD3 ARG A 17 -14.861 -0.181 -0.386 1.00 2.03 H new ATOM 0 HE ARG A 17 -17.720 -0.583 -0.770 1.00 2.32 H new ATOM 0 HH11 ARG A 17 -14.864 1.287 -1.686 1.00 3.27 H new ATOM 0 HH12 ARG A 17 -15.618 1.943 -3.144 1.00 3.27 H new ATOM 0 HH21 ARG A 17 -18.699 0.327 -2.612 1.00 3.41 H new ATOM 0 HH22 ARG A 17 -17.773 1.403 -3.663 1.00 3.41 H new ATOM 245 N GLY A 18 -13.661 -5.207 1.590 1.00 0.78 N ATOM 246 CA GLY A 18 -12.832 -6.330 1.187 1.00 0.86 C ATOM 247 C GLY A 18 -11.727 -5.926 0.228 1.00 0.69 C ATOM 248 O GLY A 18 -10.873 -6.737 -0.119 1.00 0.97 O ATOM 0 H GLY A 18 -13.312 -4.686 2.394 1.00 0.78 H new ATOM 0 HA2 GLY A 18 -12.390 -6.787 2.073 1.00 0.86 H new ATOM 0 HA3 GLY A 18 -13.458 -7.088 0.716 1.00 0.86 H new ATOM 252 N ARG A 19 -11.744 -4.672 -0.205 1.00 0.47 N ATOM 253 CA ARG A 19 -10.741 -4.176 -1.137 1.00 0.51 C ATOM 254 C ARG A 19 -9.473 -3.763 -0.395 1.00 0.37 C ATOM 255 O ARG A 19 -9.498 -2.832 0.405 1.00 0.38 O ATOM 256 CB ARG A 19 -11.305 -2.994 -1.916 1.00 0.77 C ATOM 257 CG ARG A 19 -12.469 -3.380 -2.807 1.00 1.08 C ATOM 258 CD ARG A 19 -11.992 -4.142 -4.023 1.00 1.48 C ATOM 259 NE ARG A 19 -13.085 -4.469 -4.939 1.00 2.10 N ATOM 260 CZ ARG A 19 -13.038 -4.290 -6.262 1.00 3.01 C ATOM 261 NH1 ARG A 19 -11.937 -3.838 -6.838 1.00 3.51 N ATOM 262 NH2 ARG A 19 -14.087 -4.594 -7.013 1.00 3.82 N ATOM 0 H ARG A 19 -12.440 -3.981 0.074 1.00 0.47 H new ATOM 0 HA ARG A 19 -10.483 -4.974 -1.833 1.00 0.51 H new ATOM 0 HB2 ARG A 19 -11.629 -2.224 -1.216 1.00 0.77 H new ATOM 0 HB3 ARG A 19 -10.515 -2.557 -2.527 1.00 0.77 H new ATOM 0 HG2 ARG A 19 -13.175 -3.991 -2.245 1.00 1.08 H new ATOM 0 HG3 ARG A 19 -13.003 -2.484 -3.122 1.00 1.08 H new ATOM 0 HD2 ARG A 19 -11.245 -3.549 -4.550 1.00 1.48 H new ATOM 0 HD3 ARG A 19 -11.502 -5.062 -3.703 1.00 1.48 H new ATOM 0 HE ARG A 19 -13.939 -4.859 -4.541 1.00 2.10 H new ATOM 0 HH11 ARG A 19 -11.116 -3.624 -6.272 1.00 3.51 H new ATOM 0 HH12 ARG A 19 -11.908 -3.704 -7.849 1.00 3.51 H new ATOM 0 HH21 ARG A 19 -14.933 -4.966 -6.581 1.00 3.82 H new ATOM 0 HH22 ARG A 19 -14.048 -4.456 -8.023 1.00 3.82 H new ATOM 276 N SER A 20 -8.375 -4.468 -0.640 1.00 0.43 N ATOM 277 CA SER A 20 -7.105 -4.144 -0.003 1.00 0.44 C ATOM 278 C SER A 20 -6.351 -3.110 -0.833 1.00 0.45 C ATOM 279 O SER A 20 -5.956 -3.379 -1.970 1.00 0.55 O ATOM 280 CB SER A 20 -6.259 -5.411 0.174 1.00 0.57 C ATOM 281 OG SER A 20 -5.108 -5.160 0.960 1.00 1.46 O ATOM 0 H SER A 20 -8.339 -5.266 -1.274 1.00 0.43 H new ATOM 0 HA SER A 20 -7.304 -3.722 0.982 1.00 0.44 H new ATOM 0 HB2 SER A 20 -6.860 -6.189 0.645 1.00 0.57 H new ATOM 0 HB3 SER A 20 -5.958 -5.789 -0.803 1.00 0.57 H new ATOM 0 HG SER A 20 -4.442 -5.860 0.798 1.00 1.46 H new ATOM 287 N TYR A 21 -6.176 -1.927 -0.266 1.00 0.44 N ATOM 288 CA TYR A 21 -5.474 -0.846 -0.932 1.00 0.45 C ATOM 289 C TYR A 21 -4.100 -0.645 -0.307 1.00 0.43 C ATOM 290 O TYR A 21 -3.736 -1.320 0.659 1.00 0.64 O ATOM 291 CB TYR A 21 -6.286 0.452 -0.841 1.00 0.49 C ATOM 292 CG TYR A 21 -6.776 0.767 0.563 1.00 0.53 C ATOM 293 CD1 TYR A 21 -5.924 1.314 1.517 1.00 0.74 C ATOM 294 CD2 TYR A 21 -8.088 0.513 0.932 1.00 0.58 C ATOM 295 CE1 TYR A 21 -6.367 1.591 2.796 1.00 0.92 C ATOM 296 CE2 TYR A 21 -8.537 0.789 2.210 1.00 0.74 C ATOM 297 CZ TYR A 21 -7.676 1.330 3.137 1.00 0.91 C ATOM 298 OH TYR A 21 -8.123 1.612 4.410 1.00 1.13 O ATOM 0 H TYR A 21 -6.516 -1.691 0.666 1.00 0.44 H new ATOM 0 HA TYR A 21 -5.349 -1.110 -1.982 1.00 0.45 H new ATOM 0 HB2 TYR A 21 -5.673 1.280 -1.197 1.00 0.49 H new ATOM 0 HB3 TYR A 21 -7.144 0.381 -1.509 1.00 0.49 H new ATOM 0 HD1 TYR A 21 -4.898 1.526 1.253 1.00 0.74 H new ATOM 0 HD2 TYR A 21 -8.771 0.092 0.209 1.00 0.58 H new ATOM 0 HE1 TYR A 21 -5.690 2.010 3.525 1.00 0.92 H new ATOM 0 HE2 TYR A 21 -9.562 0.580 2.480 1.00 0.74 H new ATOM 0 HH TYR A 21 -9.070 1.370 4.486 1.00 1.13 H new ATOM 308 N TYR A 22 -3.350 0.304 -0.838 1.00 0.30 N ATOM 309 CA TYR A 22 -2.011 0.557 -0.351 1.00 0.30 C ATOM 310 C TYR A 22 -1.912 1.978 0.186 1.00 0.35 C ATOM 311 O TYR A 22 -2.227 2.949 -0.503 1.00 0.48 O ATOM 312 CB TYR A 22 -0.991 0.299 -1.466 1.00 0.43 C ATOM 313 CG TYR A 22 -1.209 -1.028 -2.164 1.00 0.38 C ATOM 314 CD1 TYR A 22 -1.146 -2.227 -1.466 1.00 0.49 C ATOM 315 CD2 TYR A 22 -1.466 -1.078 -3.529 1.00 0.42 C ATOM 316 CE1 TYR A 22 -1.329 -3.439 -2.109 1.00 0.59 C ATOM 317 CE2 TYR A 22 -1.649 -2.283 -4.179 1.00 0.51 C ATOM 318 CZ TYR A 22 -1.633 -3.473 -3.429 1.00 0.57 C ATOM 319 OH TYR A 22 -1.766 -4.665 -4.115 1.00 0.73 O ATOM 0 H TYR A 22 -3.646 0.909 -1.604 1.00 0.30 H new ATOM 0 HA TYR A 22 -1.786 -0.124 0.470 1.00 0.30 H new ATOM 0 HB2 TYR A 22 -1.049 1.104 -2.199 1.00 0.43 H new ATOM 0 HB3 TYR A 22 0.014 0.323 -1.045 1.00 0.43 H new ATOM 0 HD1 TYR A 22 -0.951 -2.214 -0.404 1.00 0.49 H new ATOM 0 HD2 TYR A 22 -1.524 -0.158 -4.092 1.00 0.42 H new ATOM 0 HE1 TYR A 22 -1.229 -4.361 -1.556 1.00 0.59 H new ATOM 0 HE2 TYR A 22 -1.802 -2.311 -5.248 1.00 0.51 H new ATOM 0 HH TYR A 22 -1.987 -4.480 -5.052 1.00 0.73 H new ATOM 329 N VAL A 23 -1.509 2.097 1.429 1.00 0.42 N ATOM 330 CA VAL A 23 -1.368 3.394 2.050 1.00 0.57 C ATOM 331 C VAL A 23 0.071 3.863 1.926 1.00 0.31 C ATOM 332 O VAL A 23 0.973 3.368 2.607 1.00 0.54 O ATOM 333 CB VAL A 23 -1.780 3.367 3.531 1.00 1.01 C ATOM 334 CG1 VAL A 23 -1.649 4.748 4.154 1.00 1.96 C ATOM 335 CG2 VAL A 23 -3.195 2.838 3.689 1.00 2.01 C ATOM 0 H VAL A 23 -1.272 1.309 2.032 1.00 0.42 H new ATOM 0 HA VAL A 23 -2.033 4.087 1.534 1.00 0.57 H new ATOM 0 HB VAL A 23 -1.105 2.692 4.057 1.00 1.01 H new ATOM 0 HG11 VAL A 23 -1.946 4.704 5.202 1.00 1.96 H new ATOM 0 HG12 VAL A 23 -0.614 5.082 4.084 1.00 1.96 H new ATOM 0 HG13 VAL A 23 -2.293 5.449 3.623 1.00 1.96 H new ATOM 0 HG21 VAL A 23 -3.464 2.828 4.745 1.00 2.01 H new ATOM 0 HG22 VAL A 23 -3.887 3.481 3.144 1.00 2.01 H new ATOM 0 HG23 VAL A 23 -3.251 1.825 3.291 1.00 2.01 H new ATOM 345 N ASP A 24 0.266 4.795 1.019 1.00 0.31 N ATOM 346 CA ASP A 24 1.572 5.343 0.728 1.00 0.46 C ATOM 347 C ASP A 24 2.002 6.303 1.832 1.00 0.37 C ATOM 348 O ASP A 24 1.422 7.375 2.002 1.00 0.37 O ATOM 349 CB ASP A 24 1.526 6.052 -0.628 1.00 0.89 C ATOM 350 CG ASP A 24 2.752 6.886 -0.905 1.00 1.10 C ATOM 351 OD1 ASP A 24 3.722 6.334 -1.439 1.00 1.38 O ATOM 352 OD2 ASP A 24 2.754 8.087 -0.584 1.00 1.28 O ATOM 0 H ASP A 24 -0.485 5.197 0.458 1.00 0.31 H new ATOM 0 HA ASP A 24 2.306 4.539 0.684 1.00 0.46 H new ATOM 0 HB2 ASP A 24 1.415 5.307 -1.416 1.00 0.89 H new ATOM 0 HB3 ASP A 24 0.644 6.691 -0.667 1.00 0.89 H new ATOM 357 N HIS A 25 2.971 5.871 2.622 1.00 0.46 N ATOM 358 CA HIS A 25 3.576 6.710 3.649 1.00 0.47 C ATOM 359 C HIS A 25 4.662 7.587 3.035 1.00 0.43 C ATOM 360 O HIS A 25 5.102 8.565 3.640 1.00 0.41 O ATOM 361 CB HIS A 25 4.180 5.860 4.774 1.00 0.69 C ATOM 362 CG HIS A 25 3.190 5.044 5.549 1.00 0.70 C ATOM 363 ND1 HIS A 25 2.250 5.599 6.383 1.00 1.05 N ATOM 364 CD2 HIS A 25 3.024 3.700 5.645 1.00 0.61 C ATOM 365 CE1 HIS A 25 1.556 4.639 6.963 1.00 1.04 C ATOM 366 NE2 HIS A 25 2.005 3.471 6.539 1.00 0.72 N ATOM 0 H HIS A 25 3.362 4.930 2.571 1.00 0.46 H new ATOM 0 HA HIS A 25 2.793 7.339 4.073 1.00 0.47 H new ATOM 0 HB2 HIS A 25 4.924 5.190 4.344 1.00 0.69 H new ATOM 0 HB3 HIS A 25 4.706 6.519 5.465 1.00 0.69 H new ATOM 0 HD1 HIS A 25 2.110 6.599 6.531 1.00 1.05 H new ATOM 0 HD2 HIS A 25 3.590 2.948 5.115 1.00 0.61 H new ATOM 0 HE1 HIS A 25 0.752 4.784 7.669 1.00 1.04 H new ATOM 375 N ASN A 26 5.090 7.213 1.834 1.00 0.59 N ATOM 376 CA ASN A 26 6.179 7.898 1.142 1.00 0.71 C ATOM 377 C ASN A 26 5.817 9.347 0.791 1.00 0.61 C ATOM 378 O ASN A 26 6.577 10.272 1.078 1.00 0.59 O ATOM 379 CB ASN A 26 6.582 7.092 -0.107 1.00 0.96 C ATOM 380 CG ASN A 26 6.839 7.949 -1.337 1.00 1.31 C ATOM 381 OD1 ASN A 26 7.929 8.489 -1.527 1.00 1.52 O ATOM 382 ND2 ASN A 26 5.843 8.044 -2.204 1.00 1.50 N ATOM 0 H ASN A 26 4.695 6.430 1.313 1.00 0.59 H new ATOM 0 HA ASN A 26 7.035 7.955 1.815 1.00 0.71 H new ATOM 0 HB2 ASN A 26 7.481 6.518 0.118 1.00 0.96 H new ATOM 0 HB3 ASN A 26 5.794 6.375 -0.334 1.00 0.96 H new ATOM 0 HD21 ASN A 26 5.965 8.579 -3.064 1.00 1.50 H new ATOM 0 HD22 ASN A 26 4.954 7.583 -2.012 1.00 1.50 H new ATOM 389 N SER A 27 4.654 9.538 0.187 1.00 0.67 N ATOM 390 CA SER A 27 4.185 10.865 -0.174 1.00 0.77 C ATOM 391 C SER A 27 2.896 11.187 0.577 1.00 0.72 C ATOM 392 O SER A 27 2.346 12.286 0.442 1.00 0.95 O ATOM 393 CB SER A 27 3.953 10.957 -1.686 1.00 1.09 C ATOM 394 OG SER A 27 3.679 12.290 -2.085 1.00 1.92 O ATOM 0 H SER A 27 4.014 8.784 -0.064 1.00 0.67 H new ATOM 0 HA SER A 27 4.947 11.592 0.105 1.00 0.77 H new ATOM 0 HB2 SER A 27 4.833 10.591 -2.214 1.00 1.09 H new ATOM 0 HB3 SER A 27 3.121 10.312 -1.968 1.00 1.09 H new ATOM 0 HG SER A 27 3.291 12.784 -1.332 1.00 1.92 H new ATOM 400 N LYS A 28 2.423 10.204 1.348 1.00 0.52 N ATOM 401 CA LYS A 28 1.266 10.365 2.227 1.00 0.64 C ATOM 402 C LYS A 28 -0.043 10.405 1.438 1.00 0.98 C ATOM 403 O LYS A 28 -0.605 11.471 1.190 1.00 1.21 O ATOM 404 CB LYS A 28 1.407 11.623 3.090 1.00 0.82 C ATOM 405 CG LYS A 28 2.654 11.635 3.968 1.00 0.75 C ATOM 406 CD LYS A 28 2.894 13.009 4.567 1.00 1.46 C ATOM 407 CE LYS A 28 3.078 14.056 3.481 1.00 1.85 C ATOM 408 NZ LYS A 28 3.169 15.428 4.040 1.00 2.58 N ATOM 0 H LYS A 28 2.835 9.271 1.379 1.00 0.52 H new ATOM 0 HA LYS A 28 1.234 9.494 2.882 1.00 0.64 H new ATOM 0 HB2 LYS A 28 1.424 12.498 2.440 1.00 0.82 H new ATOM 0 HB3 LYS A 28 0.526 11.716 3.726 1.00 0.82 H new ATOM 0 HG2 LYS A 28 2.546 10.902 4.767 1.00 0.75 H new ATOM 0 HG3 LYS A 28 3.520 11.337 3.377 1.00 0.75 H new ATOM 0 HD2 LYS A 28 2.052 13.284 5.202 1.00 1.46 H new ATOM 0 HD3 LYS A 28 3.778 12.982 5.204 1.00 1.46 H new ATOM 0 HE2 LYS A 28 3.982 13.835 2.914 1.00 1.85 H new ATOM 0 HE3 LYS A 28 2.243 14.004 2.782 1.00 1.85 H new ATOM 0 HZ1 LYS A 28 3.294 16.111 3.266 1.00 2.58 H new ATOM 0 HZ2 LYS A 28 2.296 15.650 4.560 1.00 2.58 H new ATOM 0 HZ3 LYS A 28 3.981 15.486 4.687 1.00 2.58 H new ATOM 422 N THR A 29 -0.512 9.233 1.028 1.00 1.20 N ATOM 423 CA THR A 29 -1.791 9.122 0.347 1.00 1.66 C ATOM 424 C THR A 29 -2.305 7.679 0.398 1.00 1.20 C ATOM 425 O THR A 29 -1.520 6.735 0.460 1.00 0.65 O ATOM 426 CB THR A 29 -1.705 9.606 -1.123 1.00 2.17 C ATOM 427 OG1 THR A 29 -2.998 9.520 -1.740 1.00 3.10 O ATOM 428 CG2 THR A 29 -0.699 8.784 -1.922 1.00 1.68 C ATOM 0 H THR A 29 -0.024 8.347 1.156 1.00 1.20 H new ATOM 0 HA THR A 29 -2.494 9.770 0.870 1.00 1.66 H new ATOM 0 HB THR A 29 -1.367 10.642 -1.117 1.00 2.17 H new ATOM 0 HG1 THR A 29 -2.939 9.829 -2.668 1.00 3.10 H new ATOM 0 HG21 THR A 29 -0.664 9.150 -2.948 1.00 1.68 H new ATOM 0 HG22 THR A 29 0.288 8.877 -1.469 1.00 1.68 H new ATOM 0 HG23 THR A 29 -1.002 7.737 -1.920 1.00 1.68 H new ATOM 436 N THR A 30 -3.620 7.512 0.388 1.00 1.67 N ATOM 437 CA THR A 30 -4.226 6.190 0.442 1.00 1.54 C ATOM 438 C THR A 30 -4.858 5.836 -0.903 1.00 1.27 C ATOM 439 O THR A 30 -5.930 6.334 -1.236 1.00 2.23 O ATOM 440 CB THR A 30 -5.291 6.137 1.556 1.00 2.60 C ATOM 441 OG1 THR A 30 -4.680 6.439 2.820 1.00 3.45 O ATOM 442 CG2 THR A 30 -5.960 4.772 1.626 1.00 2.87 C ATOM 0 H THR A 30 -4.290 8.280 0.343 1.00 1.67 H new ATOM 0 HA THR A 30 -3.446 5.462 0.663 1.00 1.54 H new ATOM 0 HB THR A 30 -6.058 6.876 1.325 1.00 2.60 H new ATOM 0 HG1 THR A 30 -5.358 6.407 3.527 1.00 3.45 H new ATOM 0 HG21 THR A 30 -6.704 4.772 2.422 1.00 2.87 H new ATOM 0 HG22 THR A 30 -6.446 4.556 0.675 1.00 2.87 H new ATOM 0 HG23 THR A 30 -5.209 4.009 1.831 1.00 2.87 H new ATOM 450 N THR A 31 -4.184 5.001 -1.687 1.00 0.54 N ATOM 451 CA THR A 31 -4.676 4.685 -3.030 1.00 0.73 C ATOM 452 C THR A 31 -4.080 3.370 -3.555 1.00 0.49 C ATOM 453 O THR A 31 -3.348 2.687 -2.847 1.00 1.28 O ATOM 454 CB THR A 31 -4.373 5.848 -4.006 1.00 1.83 C ATOM 455 OG1 THR A 31 -5.055 5.654 -5.254 1.00 2.65 O ATOM 456 CG2 THR A 31 -2.875 5.988 -4.252 1.00 2.33 C ATOM 0 H THR A 31 -3.313 4.538 -1.427 1.00 0.54 H new ATOM 0 HA THR A 31 -5.756 4.555 -2.965 1.00 0.73 H new ATOM 0 HB THR A 31 -4.733 6.767 -3.543 1.00 1.83 H new ATOM 0 HG1 THR A 31 -4.426 5.307 -5.920 1.00 2.65 H new ATOM 0 HG21 THR A 31 -2.695 6.813 -4.941 1.00 2.33 H new ATOM 0 HG22 THR A 31 -2.368 6.187 -3.308 1.00 2.33 H new ATOM 0 HG23 THR A 31 -2.489 5.064 -4.683 1.00 2.33 H new ATOM 464 N TRP A 32 -4.409 3.007 -4.789 1.00 0.69 N ATOM 465 CA TRP A 32 -3.810 1.834 -5.404 1.00 0.54 C ATOM 466 C TRP A 32 -2.646 2.238 -6.298 1.00 0.41 C ATOM 467 O TRP A 32 -2.841 2.675 -7.432 1.00 0.49 O ATOM 468 CB TRP A 32 -4.836 1.041 -6.215 1.00 0.71 C ATOM 469 CG TRP A 32 -5.634 0.067 -5.401 1.00 1.23 C ATOM 470 CD1 TRP A 32 -5.331 -1.245 -5.173 1.00 2.50 C ATOM 471 CD2 TRP A 32 -6.865 0.320 -4.719 1.00 0.67 C ATOM 472 NE1 TRP A 32 -6.303 -1.823 -4.393 1.00 2.66 N ATOM 473 CE2 TRP A 32 -7.255 -0.884 -4.101 1.00 1.50 C ATOM 474 CE3 TRP A 32 -7.674 1.446 -4.568 1.00 1.04 C ATOM 475 CZ2 TRP A 32 -8.425 -0.990 -3.351 1.00 1.23 C ATOM 476 CZ3 TRP A 32 -8.834 1.340 -3.822 1.00 1.39 C ATOM 477 CH2 TRP A 32 -9.199 0.131 -3.222 1.00 0.74 C ATOM 0 H TRP A 32 -5.080 3.503 -5.376 1.00 0.69 H new ATOM 0 HA TRP A 32 -3.442 1.194 -4.602 1.00 0.54 H new ATOM 0 HB2 TRP A 32 -5.519 1.739 -6.700 1.00 0.71 H new ATOM 0 HB3 TRP A 32 -4.318 0.499 -7.007 1.00 0.71 H new ATOM 0 HD1 TRP A 32 -4.456 -1.753 -5.550 1.00 2.50 H new ATOM 0 HE1 TRP A 32 -6.314 -2.794 -4.082 1.00 2.66 H new ATOM 0 HE3 TRP A 32 -7.399 2.385 -5.026 1.00 1.04 H new ATOM 0 HZ2 TRP A 32 -8.710 -1.923 -2.888 1.00 1.23 H new ATOM 0 HZ3 TRP A 32 -9.468 2.206 -3.701 1.00 1.39 H new ATOM 0 HH2 TRP A 32 -10.111 0.081 -2.645 1.00 0.74 H new ATOM 488 N SER A 33 -1.441 2.137 -5.767 1.00 0.37 N ATOM 489 CA SER A 33 -0.232 2.422 -6.529 1.00 0.43 C ATOM 490 C SER A 33 0.821 1.348 -6.285 1.00 0.42 C ATOM 491 O SER A 33 0.821 0.711 -5.228 1.00 0.53 O ATOM 492 CB SER A 33 0.312 3.805 -6.161 1.00 0.63 C ATOM 493 OG SER A 33 -0.603 4.822 -6.533 1.00 1.07 O ATOM 0 H SER A 33 -1.270 1.857 -4.801 1.00 0.37 H new ATOM 0 HA SER A 33 -0.481 2.419 -7.590 1.00 0.43 H new ATOM 0 HB2 SER A 33 0.500 3.853 -5.088 1.00 0.63 H new ATOM 0 HB3 SER A 33 1.267 3.969 -6.659 1.00 0.63 H new ATOM 0 HG SER A 33 -0.237 5.697 -6.288 1.00 1.07 H new ATOM 499 N LYS A 34 1.695 1.124 -7.264 1.00 0.45 N ATOM 500 CA LYS A 34 2.813 0.209 -7.070 1.00 0.53 C ATOM 501 C LYS A 34 3.701 0.723 -5.941 1.00 0.55 C ATOM 502 O LYS A 34 3.983 1.921 -5.856 1.00 0.62 O ATOM 503 CB LYS A 34 3.676 0.078 -8.329 1.00 0.74 C ATOM 504 CG LYS A 34 4.261 -1.315 -8.524 1.00 1.42 C ATOM 505 CD LYS A 34 5.601 -1.279 -9.243 1.00 1.90 C ATOM 506 CE LYS A 34 5.514 -0.558 -10.580 1.00 2.68 C ATOM 507 NZ LYS A 34 6.815 -0.575 -11.303 1.00 3.50 N ATOM 0 H LYS A 34 1.651 1.557 -8.186 1.00 0.45 H new ATOM 0 HA LYS A 34 2.393 -0.768 -6.831 1.00 0.53 H new ATOM 0 HB2 LYS A 34 3.074 0.336 -9.201 1.00 0.74 H new ATOM 0 HB3 LYS A 34 4.490 0.801 -8.279 1.00 0.74 H new ATOM 0 HG2 LYS A 34 4.384 -1.795 -7.553 1.00 1.42 H new ATOM 0 HG3 LYS A 34 3.561 -1.925 -9.094 1.00 1.42 H new ATOM 0 HD2 LYS A 34 6.338 -0.783 -8.611 1.00 1.90 H new ATOM 0 HD3 LYS A 34 5.953 -2.298 -9.403 1.00 1.90 H new ATOM 0 HE2 LYS A 34 4.749 -1.028 -11.198 1.00 2.68 H new ATOM 0 HE3 LYS A 34 5.202 0.474 -10.417 1.00 2.68 H new ATOM 0 HZ1 LYS A 34 6.853 0.224 -11.968 1.00 3.50 H new ATOM 0 HZ2 LYS A 34 7.594 -0.494 -10.618 1.00 3.50 H new ATOM 0 HZ3 LYS A 34 6.908 -1.467 -11.829 1.00 3.50 H new ATOM 521 N PRO A 35 4.149 -0.180 -5.071 1.00 0.60 N ATOM 522 CA PRO A 35 5.064 0.147 -3.974 1.00 0.67 C ATOM 523 C PRO A 35 6.473 0.466 -4.473 1.00 0.76 C ATOM 524 O PRO A 35 6.790 0.236 -5.643 1.00 0.91 O ATOM 525 CB PRO A 35 5.075 -1.134 -3.145 1.00 0.84 C ATOM 526 CG PRO A 35 4.762 -2.208 -4.125 1.00 0.69 C ATOM 527 CD PRO A 35 3.798 -1.605 -5.094 1.00 0.71 C ATOM 0 HA PRO A 35 4.748 1.033 -3.423 1.00 0.67 H new ATOM 0 HB2 PRO A 35 6.045 -1.295 -2.674 1.00 0.84 H new ATOM 0 HB3 PRO A 35 4.335 -1.097 -2.345 1.00 0.84 H new ATOM 0 HG2 PRO A 35 5.664 -2.550 -4.632 1.00 0.69 H new ATOM 0 HG3 PRO A 35 4.327 -3.076 -3.629 1.00 0.69 H new ATOM 0 HD2 PRO A 35 3.909 -2.031 -6.091 1.00 0.71 H new ATOM 0 HD3 PRO A 35 2.764 -1.770 -4.790 1.00 0.71 H new ATOM 535 N THR A 36 7.310 1.009 -3.595 1.00 0.77 N ATOM 536 CA THR A 36 8.691 1.310 -3.937 1.00 0.97 C ATOM 537 C THR A 36 9.496 0.024 -4.103 1.00 1.18 C ATOM 538 O THR A 36 10.163 -0.449 -3.177 1.00 2.10 O ATOM 539 CB THR A 36 9.350 2.211 -2.877 1.00 1.56 C ATOM 540 OG1 THR A 36 8.472 3.300 -2.554 1.00 2.03 O ATOM 541 CG2 THR A 36 10.673 2.767 -3.384 1.00 2.64 C ATOM 0 H THR A 36 7.052 1.250 -2.638 1.00 0.77 H new ATOM 0 HA THR A 36 8.684 1.850 -4.884 1.00 0.97 H new ATOM 0 HB THR A 36 9.540 1.610 -1.988 1.00 1.56 H new ATOM 0 HG1 THR A 36 7.915 3.513 -3.332 1.00 2.03 H new ATOM 0 HG21 THR A 36 11.119 3.400 -2.617 1.00 2.64 H new ATOM 0 HG22 THR A 36 11.350 1.944 -3.614 1.00 2.64 H new ATOM 0 HG23 THR A 36 10.499 3.356 -4.285 1.00 2.64 H new ATOM 549 N MET A 37 9.374 -0.555 -5.288 1.00 1.45 N ATOM 550 CA MET A 37 10.076 -1.773 -5.651 1.00 2.32 C ATOM 551 C MET A 37 9.888 -2.039 -7.139 1.00 2.68 C ATOM 552 O MET A 37 8.768 -2.256 -7.598 1.00 3.11 O ATOM 553 CB MET A 37 9.549 -2.967 -4.845 1.00 3.24 C ATOM 554 CG MET A 37 10.154 -4.299 -5.266 1.00 4.10 C ATOM 555 SD MET A 37 9.474 -5.700 -4.354 1.00 5.50 S ATOM 556 CE MET A 37 7.737 -5.586 -4.793 1.00 5.95 C ATOM 0 H MET A 37 8.779 -0.188 -6.030 1.00 1.45 H new ATOM 0 HA MET A 37 11.135 -1.646 -5.427 1.00 2.32 H new ATOM 0 HB2 MET A 37 9.756 -2.801 -3.788 1.00 3.24 H new ATOM 0 HB3 MET A 37 8.466 -3.019 -4.954 1.00 3.24 H new ATOM 0 HG2 MET A 37 9.983 -4.449 -6.332 1.00 4.10 H new ATOM 0 HG3 MET A 37 11.233 -4.265 -5.118 1.00 4.10 H new ATOM 0 HE1 MET A 37 7.257 -6.552 -4.633 1.00 5.95 H new ATOM 0 HE2 MET A 37 7.253 -4.833 -4.171 1.00 5.95 H new ATOM 0 HE3 MET A 37 7.645 -5.304 -5.842 1.00 5.95 H new ATOM 566 N GLN A 38 10.976 -2.006 -7.891 1.00 3.14 N ATOM 567 CA GLN A 38 10.895 -2.234 -9.321 1.00 3.91 C ATOM 568 C GLN A 38 10.804 -3.727 -9.605 1.00 3.98 C ATOM 569 O GLN A 38 11.558 -4.525 -9.039 1.00 3.92 O ATOM 570 CB GLN A 38 12.099 -1.628 -10.044 1.00 4.87 C ATOM 571 CG GLN A 38 11.922 -1.586 -11.551 1.00 5.95 C ATOM 572 CD GLN A 38 10.670 -0.832 -11.955 1.00 7.12 C ATOM 573 OE1 GLN A 38 10.780 0.351 -12.345 1.00 7.67 O ATOM 574 NE2 GLN A 38 9.572 -1.427 -11.897 1.00 7.61 N ATOM 0 H GLN A 38 11.916 -1.825 -7.538 1.00 3.14 H new ATOM 0 HA GLN A 38 9.996 -1.744 -9.696 1.00 3.91 H new ATOM 0 HB2 GLN A 38 12.267 -0.616 -9.674 1.00 4.87 H new ATOM 0 HB3 GLN A 38 12.990 -2.207 -9.804 1.00 4.87 H new ATOM 0 HG2 GLN A 38 12.793 -1.113 -12.005 1.00 5.95 H new ATOM 0 HG3 GLN A 38 11.873 -2.604 -11.939 1.00 5.95 H new ATOM 0 HE21 GLN A 38 9.532 -2.393 -11.572 1.00 7.61 H new ATOM 0 HE22 GLN A 38 8.716 -0.946 -12.175 1.00 7.61 H new ATOM 581 N ASP A 39 9.877 -4.100 -10.472 1.00 4.46 N ATOM 582 CA ASP A 39 9.657 -5.499 -10.808 1.00 4.84 C ATOM 583 C ASP A 39 9.912 -5.717 -12.286 1.00 6.00 C ATOM 584 O ASP A 39 10.914 -6.378 -12.626 1.00 6.55 O ATOM 585 CB ASP A 39 8.236 -5.931 -10.461 1.00 4.75 C ATOM 586 CG ASP A 39 8.021 -7.413 -10.681 1.00 5.59 C ATOM 587 OD1 ASP A 39 8.388 -8.210 -9.794 1.00 5.82 O ATOM 588 OD2 ASP A 39 7.485 -7.792 -11.744 1.00 6.24 O ATOM 589 OXT ASP A 39 9.137 -5.185 -13.105 1.00 6.60 O ATOM 0 H ASP A 39 9.261 -3.449 -10.959 1.00 4.46 H new ATOM 0 HA ASP A 39 10.350 -6.104 -10.223 1.00 4.84 H new ATOM 0 HB2 ASP A 39 8.027 -5.686 -9.420 1.00 4.75 H new ATOM 0 HB3 ASP A 39 7.528 -5.368 -11.069 1.00 4.75 H new TER 594 ASP A 39