USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 318 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 29 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Set 1.2: A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 11:sc= 0.131 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0.865 K(o=0.87,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 160:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -0.203 X(o=-0.2,f=-0.17) USER MOD Single : A 69 LYS NZ :NH3+ -170:sc= 1.23 (180deg=1.14) USER MOD Single : A 70 ASN : amide:sc= 0 X(o=0,f=-0.0041) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 -15.655 -18.820 10.934 1.00 0.00 N ATOM 2 CA GLY A 24 -15.082 -17.579 10.369 1.00 0.00 C ATOM 3 C GLY A 24 -13.571 -17.685 10.233 1.00 0.00 C ATOM 4 O GLY A 24 -12.854 -17.564 11.228 1.00 0.00 O ATOM 0 HA2 GLY A 24 -15.525 -17.382 9.393 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.334 -16.734 11.010 1.00 0.00 H new ATOM 10 N ALA A 25 -13.077 -17.928 9.014 1.00 0.00 N ATOM 11 CA ALA A 25 -11.643 -18.000 8.699 1.00 0.00 C ATOM 12 C ALA A 25 -11.029 -16.613 8.389 1.00 0.00 C ATOM 13 O ALA A 25 -11.745 -15.608 8.287 1.00 0.00 O ATOM 14 CB ALA A 25 -11.472 -18.966 7.516 1.00 0.00 C ATOM 0 H ALA A 25 -13.674 -18.083 8.201 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.103 -18.365 9.572 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.416 -19.041 7.257 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -11.849 -19.951 7.793 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.030 -18.592 6.657 1.00 0.00 H new ATOM 20 N SER A 26 -9.706 -16.568 8.185 1.00 0.00 N ATOM 21 CA SER A 26 -8.949 -15.358 7.813 1.00 0.00 C ATOM 22 C SER A 26 -7.823 -15.687 6.824 1.00 0.00 C ATOM 23 O SER A 26 -7.054 -16.628 7.031 1.00 0.00 O ATOM 24 CB SER A 26 -8.325 -14.700 9.056 1.00 0.00 C ATOM 25 OG SER A 26 -9.304 -14.312 10.010 1.00 0.00 O ATOM 0 H SER A 26 -9.113 -17.393 8.276 1.00 0.00 H new ATOM 0 HA SER A 26 -9.655 -14.673 7.344 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.625 -15.395 9.519 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.751 -13.825 8.751 1.00 0.00 H new ATOM 0 HG SER A 26 -8.863 -13.901 10.782 1.00 0.00 H new ATOM 31 N GLU A 27 -7.713 -14.899 5.753 1.00 0.00 N ATOM 32 CA GLU A 27 -6.609 -14.960 4.780 1.00 0.00 C ATOM 33 C GLU A 27 -5.310 -14.328 5.330 1.00 0.00 C ATOM 34 O GLU A 27 -5.309 -13.635 6.352 1.00 0.00 O ATOM 35 CB GLU A 27 -7.035 -14.260 3.472 1.00 0.00 C ATOM 36 CG GLU A 27 -7.933 -15.124 2.571 1.00 0.00 C ATOM 37 CD GLU A 27 -9.311 -15.447 3.186 1.00 0.00 C ATOM 38 OE1 GLU A 27 -9.644 -16.648 3.340 1.00 0.00 O ATOM 39 OE2 GLU A 27 -10.082 -14.505 3.497 1.00 0.00 O ATOM 0 H GLU A 27 -8.403 -14.182 5.528 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.394 -16.010 4.584 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -7.563 -13.339 3.719 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.142 -13.977 2.915 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -8.081 -14.609 1.622 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -7.417 -16.058 2.349 1.00 0.00 H new ATOM 46 N GLU A 28 -4.194 -14.530 4.619 1.00 0.00 N ATOM 47 CA GLU A 28 -2.848 -14.043 4.980 1.00 0.00 C ATOM 48 C GLU A 28 -2.335 -12.963 3.999 1.00 0.00 C ATOM 49 O GLU A 28 -1.127 -12.763 3.843 1.00 0.00 O ATOM 50 CB GLU A 28 -1.874 -15.231 5.098 1.00 0.00 C ATOM 51 CG GLU A 28 -2.322 -16.277 6.130 1.00 0.00 C ATOM 52 CD GLU A 28 -1.197 -17.292 6.407 1.00 0.00 C ATOM 53 OE1 GLU A 28 -0.386 -17.068 7.340 1.00 0.00 O ATOM 54 OE2 GLU A 28 -1.114 -18.327 5.700 1.00 0.00 O ATOM 0 H GLU A 28 -4.199 -15.055 3.745 1.00 0.00 H new ATOM 0 HA GLU A 28 -2.911 -13.555 5.953 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.775 -15.710 4.124 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.887 -14.858 5.372 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.606 -15.780 7.058 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.206 -16.799 5.765 1.00 0.00 H new ATOM 61 N ASN A 29 -3.254 -12.268 3.319 1.00 0.00 N ATOM 62 CA ASN A 29 -2.971 -11.250 2.303 1.00 0.00 C ATOM 63 C ASN A 29 -3.926 -10.050 2.468 1.00 0.00 C ATOM 64 O ASN A 29 -5.138 -10.230 2.617 1.00 0.00 O ATOM 65 CB ASN A 29 -3.100 -11.915 0.918 1.00 0.00 C ATOM 66 CG ASN A 29 -2.359 -11.167 -0.180 1.00 0.00 C ATOM 67 OD1 ASN A 29 -2.457 -9.959 -0.336 1.00 0.00 O ATOM 68 ND2 ASN A 29 -1.579 -11.861 -0.978 1.00 0.00 N ATOM 0 H ASN A 29 -4.254 -12.405 3.468 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.960 -10.858 2.414 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.718 -12.934 0.975 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.155 -11.984 0.653 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.061 -11.391 -1.721 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.491 -12.870 -0.855 1.00 0.00 H new ATOM 75 N ILE A 30 -3.384 -8.828 2.447 1.00 0.00 N ATOM 76 CA ILE A 30 -4.138 -7.573 2.610 1.00 0.00 C ATOM 77 C ILE A 30 -4.412 -6.954 1.231 1.00 0.00 C ATOM 78 O ILE A 30 -3.503 -6.784 0.414 1.00 0.00 O ATOM 79 CB ILE A 30 -3.371 -6.619 3.561 1.00 0.00 C ATOM 80 CG1 ILE A 30 -3.440 -7.146 5.016 1.00 0.00 C ATOM 81 CG2 ILE A 30 -3.929 -5.184 3.503 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.445 -6.503 5.992 1.00 0.00 C ATOM 0 H ILE A 30 -2.384 -8.677 2.313 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.106 -7.768 3.071 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.333 -6.591 3.229 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.450 -6.988 5.395 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.269 -8.222 5.004 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.365 -4.546 4.184 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.839 -4.799 2.487 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.978 -5.190 3.797 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.573 -6.939 6.983 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.427 -6.683 5.645 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.627 -5.429 6.042 1.00 0.00 H new ATOM 94 N HIS A 31 -5.675 -6.580 1.001 1.00 0.00 N ATOM 95 CA HIS A 31 -6.179 -5.995 -0.250 1.00 0.00 C ATOM 96 C HIS A 31 -6.951 -4.696 0.028 1.00 0.00 C ATOM 97 O HIS A 31 -8.152 -4.722 0.306 1.00 0.00 O ATOM 98 CB HIS A 31 -7.053 -7.024 -0.998 1.00 0.00 C ATOM 99 CG HIS A 31 -6.325 -8.263 -1.461 1.00 0.00 C ATOM 100 ND1 HIS A 31 -5.278 -8.304 -2.365 1.00 0.00 N ATOM 101 CD2 HIS A 31 -6.646 -9.553 -1.139 1.00 0.00 C ATOM 102 CE1 HIS A 31 -4.967 -9.597 -2.589 1.00 0.00 C ATOM 103 NE2 HIS A 31 -5.788 -10.375 -1.850 1.00 0.00 N ATOM 0 H HIS A 31 -6.404 -6.680 1.707 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.333 -5.740 -0.888 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.872 -7.325 -0.345 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.499 -6.537 -1.865 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.422 -9.871 -0.459 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.190 -9.952 -3.250 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.778 -11.395 -1.821 1.00 0.00 H new ATOM 112 N PHE A 32 -6.258 -3.559 -0.034 1.00 0.00 N ATOM 113 CA PHE A 32 -6.881 -2.230 0.009 1.00 0.00 C ATOM 114 C PHE A 32 -7.403 -1.825 -1.378 1.00 0.00 C ATOM 115 O PHE A 32 -6.742 -2.059 -2.392 1.00 0.00 O ATOM 116 CB PHE A 32 -5.860 -1.195 0.502 1.00 0.00 C ATOM 117 CG PHE A 32 -5.428 -1.361 1.944 1.00 0.00 C ATOM 118 CD1 PHE A 32 -4.090 -1.676 2.256 1.00 0.00 C ATOM 119 CD2 PHE A 32 -6.366 -1.187 2.979 1.00 0.00 C ATOM 120 CE1 PHE A 32 -3.699 -1.826 3.598 1.00 0.00 C ATOM 121 CE2 PHE A 32 -5.975 -1.341 4.320 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.643 -1.663 4.629 1.00 0.00 C ATOM 0 H PHE A 32 -5.242 -3.531 -0.116 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.725 -2.267 0.697 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.977 -1.246 -0.135 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.285 -0.199 0.378 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.366 -1.802 1.465 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -7.389 -0.934 2.742 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.674 -2.066 3.838 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.698 -1.212 5.112 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.343 -1.786 5.659 1.00 0.00 H new ATOM 132 N SER A 33 -8.577 -1.187 -1.423 1.00 0.00 N ATOM 133 CA SER A 33 -9.167 -0.652 -2.662 1.00 0.00 C ATOM 134 C SER A 33 -8.323 0.486 -3.266 1.00 0.00 C ATOM 135 O SER A 33 -8.058 0.491 -4.472 1.00 0.00 O ATOM 136 CB SER A 33 -10.596 -0.180 -2.365 1.00 0.00 C ATOM 137 OG SER A 33 -11.256 0.244 -3.545 1.00 0.00 O ATOM 0 H SER A 33 -9.152 -1.024 -0.596 1.00 0.00 H new ATOM 0 HA SER A 33 -9.187 -1.446 -3.409 1.00 0.00 H new ATOM 0 HB2 SER A 33 -11.160 -0.990 -1.902 1.00 0.00 H new ATOM 0 HB3 SER A 33 -10.568 0.640 -1.647 1.00 0.00 H new ATOM 0 HG SER A 33 -12.165 0.537 -3.324 1.00 0.00 H new ATOM 143 N SER A 34 -7.839 1.401 -2.412 1.00 0.00 N ATOM 144 CA SER A 34 -7.005 2.569 -2.755 1.00 0.00 C ATOM 145 C SER A 34 -6.185 3.043 -1.544 1.00 0.00 C ATOM 146 O SER A 34 -6.621 2.895 -0.399 1.00 0.00 O ATOM 147 CB SER A 34 -7.901 3.747 -3.187 1.00 0.00 C ATOM 148 OG SER A 34 -8.465 3.545 -4.473 1.00 0.00 O ATOM 0 H SER A 34 -8.027 1.346 -1.411 1.00 0.00 H new ATOM 0 HA SER A 34 -6.338 2.263 -3.561 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.700 3.880 -2.458 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.315 4.666 -3.189 1.00 0.00 H new ATOM 0 HG SER A 34 -8.310 2.620 -4.757 1.00 0.00 H new ATOM 154 N CYS A 35 -5.045 3.708 -1.780 1.00 0.00 N ATOM 155 CA CYS A 35 -4.247 4.365 -0.728 1.00 0.00 C ATOM 156 C CYS A 35 -5.025 5.387 0.124 1.00 0.00 C ATOM 157 O CYS A 35 -4.678 5.585 1.288 1.00 0.00 O ATOM 158 CB CYS A 35 -3.004 5.038 -1.331 1.00 0.00 C ATOM 159 SG CYS A 35 -1.555 3.965 -1.480 1.00 0.00 S ATOM 0 H CYS A 35 -4.645 3.807 -2.713 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.957 3.562 -0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.259 5.420 -2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.740 5.898 -0.716 1.00 0.00 H new ATOM 164 N LYS A 36 -6.099 5.999 -0.402 1.00 0.00 N ATOM 165 CA LYS A 36 -7.021 6.864 0.364 1.00 0.00 C ATOM 166 C LYS A 36 -7.570 6.197 1.632 1.00 0.00 C ATOM 167 O LYS A 36 -7.657 6.841 2.677 1.00 0.00 O ATOM 168 CB LYS A 36 -8.172 7.335 -0.546 1.00 0.00 C ATOM 169 CG LYS A 36 -7.788 8.426 -1.565 1.00 0.00 C ATOM 170 CD LYS A 36 -7.361 9.744 -0.892 1.00 0.00 C ATOM 171 CE LYS A 36 -7.458 10.967 -1.818 1.00 0.00 C ATOM 172 NZ LYS A 36 -6.559 10.879 -3.001 1.00 0.00 N ATOM 0 H LYS A 36 -6.357 5.908 -1.384 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.442 7.723 0.704 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.563 6.474 -1.088 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.980 7.712 0.081 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.973 8.062 -2.191 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.635 8.617 -2.223 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.985 9.913 -0.014 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.334 9.646 -0.539 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.487 11.076 -2.159 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.214 11.865 -1.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.670 11.732 -3.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.572 10.804 -2.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.806 10.039 -3.563 1.00 0.00 H new ATOM 186 N GLU A 37 -7.895 4.905 1.567 1.00 0.00 N ATOM 187 CA GLU A 37 -8.365 4.124 2.721 1.00 0.00 C ATOM 188 C GLU A 37 -7.209 3.691 3.643 1.00 0.00 C ATOM 189 O GLU A 37 -7.359 3.662 4.866 1.00 0.00 O ATOM 190 CB GLU A 37 -9.161 2.919 2.194 1.00 0.00 C ATOM 191 CG GLU A 37 -9.851 2.123 3.307 1.00 0.00 C ATOM 192 CD GLU A 37 -10.901 1.164 2.715 1.00 0.00 C ATOM 193 OE1 GLU A 37 -12.114 1.490 2.751 1.00 0.00 O ATOM 194 OE2 GLU A 37 -10.523 0.080 2.206 1.00 0.00 O ATOM 0 H GLU A 37 -7.840 4.362 0.705 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.010 4.748 3.339 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.912 3.269 1.486 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.489 2.259 1.646 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.109 1.556 3.870 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -10.329 2.807 4.008 1.00 0.00 H new ATOM 201 N ALA A 38 -6.032 3.412 3.076 1.00 0.00 N ATOM 202 CA ALA A 38 -4.825 3.088 3.834 1.00 0.00 C ATOM 203 C ALA A 38 -4.346 4.283 4.692 1.00 0.00 C ATOM 204 O ALA A 38 -4.128 4.138 5.898 1.00 0.00 O ATOM 205 CB ALA A 38 -3.762 2.600 2.839 1.00 0.00 C ATOM 0 H ALA A 38 -5.891 3.405 2.066 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.032 2.294 4.552 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.848 2.350 3.377 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.130 1.716 2.318 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.553 3.387 2.115 1.00 0.00 H new ATOM 211 N TRP A 39 -4.273 5.490 4.116 1.00 0.00 N ATOM 212 CA TRP A 39 -3.918 6.728 4.828 1.00 0.00 C ATOM 213 C TRP A 39 -4.853 7.040 6.005 1.00 0.00 C ATOM 214 O TRP A 39 -4.380 7.465 7.060 1.00 0.00 O ATOM 215 CB TRP A 39 -3.894 7.916 3.849 1.00 0.00 C ATOM 216 CG TRP A 39 -2.678 8.051 2.981 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.398 7.927 3.396 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.598 8.387 1.560 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.542 8.157 2.340 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.225 8.447 1.181 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.545 8.653 0.550 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -0.815 8.735 -0.129 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.150 8.925 -0.775 1.00 0.00 C ATOM 224 CH2 TRP A 39 -1.786 8.967 -1.117 1.00 0.00 C ATOM 0 H TRP A 39 -4.462 5.638 3.125 1.00 0.00 H new ATOM 0 HA TRP A 39 -2.925 6.569 5.248 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.767 7.840 3.201 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.004 8.834 4.426 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.092 7.684 4.403 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.475 8.117 2.409 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.596 8.648 0.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 0.236 8.778 -0.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -3.899 9.102 -1.533 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.487 9.176 -2.133 1.00 0.00 H new ATOM 235 N ALA A 40 -6.159 6.775 5.876 1.00 0.00 N ATOM 236 CA ALA A 40 -7.129 6.938 6.965 1.00 0.00 C ATOM 237 C ALA A 40 -6.875 5.999 8.168 1.00 0.00 C ATOM 238 O ALA A 40 -7.249 6.321 9.298 1.00 0.00 O ATOM 239 CB ALA A 40 -8.538 6.744 6.393 1.00 0.00 C ATOM 0 H ALA A 40 -6.575 6.439 5.007 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.017 7.945 7.367 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.273 6.862 7.189 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.721 7.487 5.617 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.623 5.745 5.966 1.00 0.00 H new ATOM 245 N ASN A 41 -6.200 4.865 7.942 1.00 0.00 N ATOM 246 CA ASN A 41 -5.736 3.925 8.970 1.00 0.00 C ATOM 247 C ASN A 41 -4.286 4.202 9.440 1.00 0.00 C ATOM 248 O ASN A 41 -3.756 3.468 10.277 1.00 0.00 O ATOM 249 CB ASN A 41 -5.894 2.494 8.420 1.00 0.00 C ATOM 250 CG ASN A 41 -7.349 2.058 8.369 1.00 0.00 C ATOM 251 OD1 ASN A 41 -7.895 1.544 9.336 1.00 0.00 O ATOM 252 ND2 ASN A 41 -8.032 2.249 7.264 1.00 0.00 N ATOM 0 H ASN A 41 -5.952 4.565 6.999 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.349 4.055 9.862 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.465 2.441 7.419 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.330 1.802 9.045 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.012 1.969 7.215 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.583 2.677 6.454 1.00 0.00 H new ATOM 259 N GLY A 42 -3.630 5.243 8.912 1.00 0.00 N ATOM 260 CA GLY A 42 -2.252 5.624 9.245 1.00 0.00 C ATOM 261 C GLY A 42 -1.170 4.888 8.442 1.00 0.00 C ATOM 262 O GLY A 42 0.010 4.974 8.791 1.00 0.00 O ATOM 0 H GLY A 42 -4.056 5.861 8.221 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.137 6.696 9.085 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.085 5.440 10.306 1.00 0.00 H new ATOM 266 N TYR A 43 -1.542 4.150 7.389 1.00 0.00 N ATOM 267 CA TYR A 43 -0.602 3.425 6.526 1.00 0.00 C ATOM 268 C TYR A 43 0.027 4.407 5.524 1.00 0.00 C ATOM 269 O TYR A 43 -0.593 4.799 4.532 1.00 0.00 O ATOM 270 CB TYR A 43 -1.295 2.258 5.798 1.00 0.00 C ATOM 271 CG TYR A 43 -1.616 0.995 6.593 1.00 0.00 C ATOM 272 CD1 TYR A 43 -2.089 1.044 7.923 1.00 0.00 C ATOM 273 CD2 TYR A 43 -1.489 -0.257 5.955 1.00 0.00 C ATOM 274 CE1 TYR A 43 -2.409 -0.141 8.614 1.00 0.00 C ATOM 275 CE2 TYR A 43 -1.823 -1.444 6.640 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.276 -1.390 7.973 1.00 0.00 C ATOM 277 OH TYR A 43 -2.593 -2.543 8.623 1.00 0.00 O ATOM 0 H TYR A 43 -2.516 4.038 7.109 1.00 0.00 H new ATOM 0 HA TYR A 43 0.184 2.992 7.145 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.229 2.634 5.381 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.664 1.970 4.957 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.206 1.998 8.414 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.134 -0.307 4.936 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.756 -0.093 9.635 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.731 -2.397 6.141 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.441 -3.307 8.028 1.00 0.00 H new ATOM 287 N SER A 44 1.267 4.806 5.798 1.00 0.00 N ATOM 288 CA SER A 44 2.090 5.706 4.979 1.00 0.00 C ATOM 289 C SER A 44 3.545 5.221 4.935 1.00 0.00 C ATOM 290 O SER A 44 3.955 4.396 5.759 1.00 0.00 O ATOM 291 CB SER A 44 2.023 7.136 5.532 1.00 0.00 C ATOM 292 OG SER A 44 2.460 7.196 6.884 1.00 0.00 O ATOM 0 H SER A 44 1.754 4.497 6.639 1.00 0.00 H new ATOM 0 HA SER A 44 1.696 5.703 3.963 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.641 7.793 4.920 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.000 7.506 5.463 1.00 0.00 H new ATOM 0 HG SER A 44 2.406 8.121 7.204 1.00 0.00 H new ATOM 298 N ASP A 45 4.333 5.725 3.976 1.00 0.00 N ATOM 299 CA ASP A 45 5.744 5.340 3.771 1.00 0.00 C ATOM 300 C ASP A 45 5.952 3.804 3.716 1.00 0.00 C ATOM 301 O ASP A 45 6.913 3.264 4.272 1.00 0.00 O ATOM 302 CB ASP A 45 6.643 6.052 4.812 1.00 0.00 C ATOM 303 CG ASP A 45 6.932 7.512 4.447 1.00 0.00 C ATOM 304 OD1 ASP A 45 6.006 8.356 4.466 1.00 0.00 O ATOM 305 OD2 ASP A 45 8.107 7.810 4.123 1.00 0.00 O ATOM 0 H ASP A 45 4.007 6.423 3.308 1.00 0.00 H new ATOM 0 HA ASP A 45 6.051 5.684 2.783 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.160 6.015 5.788 1.00 0.00 H new ATOM 0 HB3 ASP A 45 7.585 5.511 4.902 1.00 0.00 H new ATOM 310 N ILE A 46 5.026 3.077 3.073 1.00 0.00 N ATOM 311 CA ILE A 46 5.079 1.610 2.960 1.00 0.00 C ATOM 312 C ILE A 46 6.358 1.196 2.211 1.00 0.00 C ATOM 313 O ILE A 46 6.546 1.540 1.040 1.00 0.00 O ATOM 314 CB ILE A 46 3.829 1.065 2.239 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.502 1.428 2.945 1.00 0.00 C ATOM 316 CG2 ILE A 46 3.889 -0.467 2.042 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.283 1.162 2.048 1.00 0.00 C ATOM 0 H ILE A 46 4.215 3.492 2.614 1.00 0.00 H new ATOM 0 HA ILE A 46 5.096 1.183 3.963 1.00 0.00 H new ATOM 0 HB ILE A 46 3.840 1.557 1.266 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.410 0.849 3.864 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.519 2.480 3.231 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.987 -0.804 1.530 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.763 -0.723 1.443 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.959 -0.956 3.013 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.372 1.431 2.583 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.361 1.761 1.141 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.250 0.105 1.783 1.00 0.00 H new ATOM 329 N HIS A 47 7.209 0.422 2.890 1.00 0.00 N ATOM 330 CA HIS A 47 8.428 -0.195 2.349 1.00 0.00 C ATOM 331 C HIS A 47 8.188 -1.663 1.960 1.00 0.00 C ATOM 332 O HIS A 47 7.123 -2.225 2.215 1.00 0.00 O ATOM 333 CB HIS A 47 9.549 -0.067 3.400 1.00 0.00 C ATOM 334 CG HIS A 47 9.876 1.355 3.798 1.00 0.00 C ATOM 335 ND1 HIS A 47 10.162 1.793 5.080 1.00 0.00 N ATOM 336 CD2 HIS A 47 9.971 2.434 2.961 1.00 0.00 C ATOM 337 CE1 HIS A 47 10.424 3.115 5.023 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.313 3.525 3.743 1.00 0.00 N ATOM 0 H HIS A 47 7.063 0.197 3.874 1.00 0.00 H new ATOM 0 HA HIS A 47 8.724 0.323 1.437 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.259 -0.623 4.292 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.451 -0.538 3.010 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.810 2.435 1.893 1.00 0.00 H new ATOM 0 HE1 HIS A 47 10.680 3.742 5.864 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.457 4.477 3.407 1.00 0.00 H new ATOM 347 N GLU A 48 9.182 -2.302 1.346 1.00 0.00 N ATOM 348 CA GLU A 48 9.140 -3.732 1.002 1.00 0.00 C ATOM 349 C GLU A 48 8.751 -4.632 2.192 1.00 0.00 C ATOM 350 O GLU A 48 9.149 -4.395 3.337 1.00 0.00 O ATOM 351 CB GLU A 48 10.458 -4.154 0.330 1.00 0.00 C ATOM 352 CG GLU A 48 11.740 -3.907 1.144 1.00 0.00 C ATOM 353 CD GLU A 48 12.028 -4.957 2.242 1.00 0.00 C ATOM 354 OE1 GLU A 48 11.795 -6.172 2.021 1.00 0.00 O ATOM 355 OE2 GLU A 48 12.561 -4.582 3.316 1.00 0.00 O ATOM 0 H GLU A 48 10.049 -1.842 1.069 1.00 0.00 H new ATOM 0 HA GLU A 48 8.336 -3.877 0.280 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.399 -5.217 0.096 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.545 -3.623 -0.618 1.00 0.00 H new ATOM 0 HG2 GLU A 48 12.587 -3.877 0.459 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.673 -2.924 1.611 1.00 0.00 H new ATOM 362 N GLY A 49 7.923 -5.645 1.922 1.00 0.00 N ATOM 363 CA GLY A 49 7.376 -6.574 2.919 1.00 0.00 C ATOM 364 C GLY A 49 6.089 -6.100 3.617 1.00 0.00 C ATOM 365 O GLY A 49 5.320 -6.940 4.090 1.00 0.00 O ATOM 0 H GLY A 49 7.604 -5.849 0.975 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.176 -7.529 2.432 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.136 -6.757 3.678 1.00 0.00 H new ATOM 369 N GLU A 50 5.811 -4.792 3.668 1.00 0.00 N ATOM 370 CA GLU A 50 4.554 -4.251 4.215 1.00 0.00 C ATOM 371 C GLU A 50 3.396 -4.310 3.192 1.00 0.00 C ATOM 372 O GLU A 50 3.627 -4.280 1.976 1.00 0.00 O ATOM 373 CB GLU A 50 4.761 -2.805 4.706 1.00 0.00 C ATOM 374 CG GLU A 50 5.464 -2.714 6.066 1.00 0.00 C ATOM 375 CD GLU A 50 4.572 -3.219 7.219 1.00 0.00 C ATOM 376 OE1 GLU A 50 4.674 -4.412 7.597 1.00 0.00 O ATOM 377 OE2 GLU A 50 3.764 -2.425 7.758 1.00 0.00 O ATOM 0 H GLU A 50 6.452 -4.074 3.331 1.00 0.00 H new ATOM 0 HA GLU A 50 4.272 -4.881 5.059 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.347 -2.259 3.966 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.792 -2.311 4.773 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.383 -3.299 6.037 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.750 -1.680 6.257 1.00 0.00 H new ATOM 384 N PRO A 51 2.132 -4.371 3.661 1.00 0.00 N ATOM 385 CA PRO A 51 0.961 -4.491 2.797 1.00 0.00 C ATOM 386 C PRO A 51 0.750 -3.237 1.944 1.00 0.00 C ATOM 387 O PRO A 51 0.669 -2.122 2.459 1.00 0.00 O ATOM 388 CB PRO A 51 -0.216 -4.734 3.740 1.00 0.00 C ATOM 389 CG PRO A 51 0.225 -4.064 5.037 1.00 0.00 C ATOM 390 CD PRO A 51 1.719 -4.357 5.059 1.00 0.00 C ATOM 0 HA PRO A 51 1.078 -5.305 2.082 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.137 -4.296 3.354 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.404 -5.798 3.881 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.020 -2.993 5.032 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.285 -4.482 5.905 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.260 -3.596 5.621 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.925 -5.314 5.539 1.00 0.00 H new ATOM 398 N GLY A 52 0.647 -3.435 0.629 1.00 0.00 N ATOM 399 CA GLY A 52 0.416 -2.369 -0.350 1.00 0.00 C ATOM 400 C GLY A 52 1.659 -1.951 -1.142 1.00 0.00 C ATOM 401 O GLY A 52 1.527 -1.220 -2.116 1.00 0.00 O ATOM 0 H GLY A 52 0.723 -4.360 0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.352 -2.697 -1.051 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.021 -1.496 0.169 1.00 0.00 H new ATOM 405 N TYR A 53 2.852 -2.443 -0.792 1.00 0.00 N ATOM 406 CA TYR A 53 4.096 -2.209 -1.547 1.00 0.00 C ATOM 407 C TYR A 53 4.005 -2.641 -3.029 1.00 0.00 C ATOM 408 O TYR A 53 4.694 -2.105 -3.902 1.00 0.00 O ATOM 409 CB TYR A 53 5.214 -2.979 -0.826 1.00 0.00 C ATOM 410 CG TYR A 53 6.526 -3.071 -1.580 1.00 0.00 C ATOM 411 CD1 TYR A 53 6.808 -4.212 -2.360 1.00 0.00 C ATOM 412 CD2 TYR A 53 7.465 -2.025 -1.497 1.00 0.00 C ATOM 413 CE1 TYR A 53 8.031 -4.317 -3.049 1.00 0.00 C ATOM 414 CE2 TYR A 53 8.695 -2.136 -2.175 1.00 0.00 C ATOM 415 CZ TYR A 53 8.980 -3.275 -2.957 1.00 0.00 C ATOM 416 OH TYR A 53 10.170 -3.365 -3.612 1.00 0.00 O ATOM 0 H TYR A 53 2.987 -3.024 0.035 1.00 0.00 H new ATOM 0 HA TYR A 53 4.296 -1.138 -1.573 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.399 -2.502 0.136 1.00 0.00 H new ATOM 0 HB3 TYR A 53 4.861 -3.989 -0.618 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.082 -5.009 -2.429 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.243 -1.142 -0.916 1.00 0.00 H new ATOM 0 HE1 TYR A 53 8.243 -5.192 -3.646 1.00 0.00 H new ATOM 0 HE2 TYR A 53 9.425 -1.344 -2.096 1.00 0.00 H new ATOM 0 HH TYR A 53 10.700 -2.559 -3.439 1.00 0.00 H new ATOM 426 N SER A 54 3.148 -3.627 -3.306 1.00 0.00 N ATOM 427 CA SER A 54 2.946 -4.235 -4.624 1.00 0.00 C ATOM 428 C SER A 54 2.279 -3.291 -5.637 1.00 0.00 C ATOM 429 O SER A 54 1.547 -2.361 -5.283 1.00 0.00 O ATOM 430 CB SER A 54 2.073 -5.479 -4.440 1.00 0.00 C ATOM 431 OG SER A 54 2.055 -6.288 -5.601 1.00 0.00 O ATOM 0 H SER A 54 2.552 -4.040 -2.589 1.00 0.00 H new ATOM 0 HA SER A 54 3.927 -4.480 -5.032 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.445 -6.062 -3.597 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.056 -5.175 -4.193 1.00 0.00 H new ATOM 0 HG SER A 54 1.774 -7.196 -5.363 1.00 0.00 H new ATOM 437 N ALA A 55 2.451 -3.596 -6.926 1.00 0.00 N ATOM 438 CA ALA A 55 1.789 -2.910 -8.042 1.00 0.00 C ATOM 439 C ALA A 55 0.244 -2.906 -7.954 1.00 0.00 C ATOM 440 O ALA A 55 -0.400 -2.041 -8.553 1.00 0.00 O ATOM 441 CB ALA A 55 2.263 -3.556 -9.350 1.00 0.00 C ATOM 0 H ALA A 55 3.071 -4.346 -7.232 1.00 0.00 H new ATOM 0 HA ALA A 55 2.072 -1.858 -8.000 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.783 -3.062 -10.195 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.345 -3.453 -9.436 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.998 -4.613 -9.350 1.00 0.00 H new ATOM 447 N LYS A 56 -0.361 -3.833 -7.187 1.00 0.00 N ATOM 448 CA LYS A 56 -1.814 -3.870 -6.913 1.00 0.00 C ATOM 449 C LYS A 56 -2.360 -2.613 -6.215 1.00 0.00 C ATOM 450 O LYS A 56 -3.554 -2.329 -6.320 1.00 0.00 O ATOM 451 CB LYS A 56 -2.192 -5.150 -6.140 1.00 0.00 C ATOM 452 CG LYS A 56 -1.971 -5.088 -4.619 1.00 0.00 C ATOM 453 CD LYS A 56 -2.218 -6.437 -3.919 1.00 0.00 C ATOM 454 CE LYS A 56 -1.015 -7.394 -3.980 1.00 0.00 C ATOM 455 NZ LYS A 56 -0.313 -7.490 -2.669 1.00 0.00 N ATOM 0 H LYS A 56 0.152 -4.589 -6.733 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.299 -3.886 -7.889 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -3.242 -5.372 -6.329 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -1.613 -5.982 -6.541 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.950 -4.763 -4.419 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.635 -4.336 -4.191 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.473 -6.254 -2.875 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.080 -6.922 -4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.354 -8.384 -4.283 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.316 -7.050 -4.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 0.491 -8.144 -2.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.033 -6.550 -2.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.973 -7.843 -1.947 1.00 0.00 H new ATOM 469 N LEU A 57 -1.495 -1.870 -5.517 1.00 0.00 N ATOM 470 CA LEU A 57 -1.825 -0.650 -4.772 1.00 0.00 C ATOM 471 C LEU A 57 -1.152 0.581 -5.385 1.00 0.00 C ATOM 472 O LEU A 57 -1.780 1.628 -5.547 1.00 0.00 O ATOM 473 CB LEU A 57 -1.331 -0.815 -3.317 1.00 0.00 C ATOM 474 CG LEU A 57 -2.395 -1.000 -2.231 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.480 0.075 -2.320 1.00 0.00 C ATOM 476 CD2 LEU A 57 -3.013 -2.394 -2.299 1.00 0.00 C ATOM 0 H LEU A 57 -0.506 -2.112 -5.453 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.904 -0.503 -4.809 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.662 -1.675 -3.283 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.737 0.062 -3.061 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.897 -0.893 -1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.218 -0.087 -1.535 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.028 1.059 -2.196 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.968 0.020 -3.293 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.765 -2.497 -1.517 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.481 -2.538 -3.273 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.235 -3.144 -2.156 1.00 0.00 H new ATOM 488 N ASP A 58 0.129 0.453 -5.723 1.00 0.00 N ATOM 489 CA ASP A 58 0.975 1.546 -6.193 1.00 0.00 C ATOM 490 C ASP A 58 1.016 1.557 -7.728 1.00 0.00 C ATOM 491 O ASP A 58 1.811 0.843 -8.341 1.00 0.00 O ATOM 492 CB ASP A 58 2.356 1.381 -5.540 1.00 0.00 C ATOM 493 CG ASP A 58 3.287 2.572 -5.762 1.00 0.00 C ATOM 494 OD1 ASP A 58 2.860 3.747 -5.695 1.00 0.00 O ATOM 495 OD2 ASP A 58 4.508 2.390 -5.927 1.00 0.00 O ATOM 0 H ASP A 58 0.620 -0.440 -5.676 1.00 0.00 H new ATOM 0 HA ASP A 58 0.578 2.519 -5.903 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.226 1.228 -4.469 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.830 0.482 -5.935 1.00 0.00 H new ATOM 500 N ARG A 59 0.143 2.361 -8.353 1.00 0.00 N ATOM 501 CA ARG A 59 -0.021 2.488 -9.821 1.00 0.00 C ATOM 502 C ARG A 59 1.284 2.718 -10.598 1.00 0.00 C ATOM 503 O ARG A 59 1.418 2.270 -11.737 1.00 0.00 O ATOM 504 CB ARG A 59 -1.055 3.595 -10.122 1.00 0.00 C ATOM 505 CG ARG A 59 -0.543 5.007 -9.774 1.00 0.00 C ATOM 506 CD ARG A 59 -1.640 6.070 -9.861 1.00 0.00 C ATOM 507 NE ARG A 59 -1.087 7.403 -9.543 1.00 0.00 N ATOM 508 CZ ARG A 59 -1.747 8.465 -9.115 1.00 0.00 C ATOM 509 NH1 ARG A 59 -3.038 8.456 -8.935 1.00 0.00 N ATOM 510 NH2 ARG A 59 -1.110 9.571 -8.855 1.00 0.00 N ATOM 0 H ARG A 59 -0.495 2.966 -7.836 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.380 1.523 -10.179 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.319 3.560 -11.179 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.967 3.396 -9.559 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.128 5.001 -8.766 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.269 5.272 -10.451 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -2.071 6.077 -10.862 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.446 5.828 -9.168 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.081 7.516 -9.668 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -3.574 7.609 -9.126 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -3.513 9.296 -8.603 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.099 9.619 -8.982 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.622 10.389 -8.525 1.00 0.00 H new ATOM 524 N ASP A 60 2.244 3.401 -9.971 1.00 0.00 N ATOM 525 CA ASP A 60 3.571 3.713 -10.519 1.00 0.00 C ATOM 526 C ASP A 60 4.648 2.646 -10.204 1.00 0.00 C ATOM 527 O ASP A 60 5.730 2.671 -10.795 1.00 0.00 O ATOM 528 CB ASP A 60 3.990 5.118 -10.032 1.00 0.00 C ATOM 529 CG ASP A 60 4.131 5.252 -8.504 1.00 0.00 C ATOM 530 OD1 ASP A 60 4.880 4.492 -7.859 1.00 0.00 O ATOM 531 OD2 ASP A 60 3.513 6.119 -7.848 1.00 0.00 O ATOM 0 H ASP A 60 2.115 3.768 -9.028 1.00 0.00 H new ATOM 0 HA ASP A 60 3.494 3.703 -11.606 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.941 5.380 -10.496 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.255 5.843 -10.381 1.00 0.00 H new ATOM 536 N HIS A 61 4.340 1.701 -9.301 1.00 0.00 N ATOM 537 CA HIS A 61 5.203 0.657 -8.722 1.00 0.00 C ATOM 538 C HIS A 61 6.685 1.054 -8.544 1.00 0.00 C ATOM 539 O HIS A 61 7.597 0.291 -8.867 1.00 0.00 O ATOM 540 CB HIS A 61 4.971 -0.676 -9.461 1.00 0.00 C ATOM 541 CG HIS A 61 5.537 -1.891 -8.756 1.00 0.00 C ATOM 542 ND1 HIS A 61 6.213 -2.936 -9.364 1.00 0.00 N ATOM 543 CD2 HIS A 61 5.480 -2.164 -7.413 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.568 -3.821 -8.411 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.136 -3.368 -7.215 1.00 0.00 N ATOM 0 H HIS A 61 3.394 1.643 -8.923 1.00 0.00 H new ATOM 0 HA HIS A 61 4.897 0.518 -7.685 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.899 -0.818 -9.600 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.415 -0.608 -10.454 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.012 -1.555 -6.653 1.00 0.00 H new ATOM 0 HE1 HIS A 61 7.109 -4.741 -8.577 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.270 -3.833 -6.317 1.00 0.00 H new ATOM 554 N ASP A 62 6.938 2.251 -8.009 1.00 0.00 N ATOM 555 CA ASP A 62 8.285 2.760 -7.683 1.00 0.00 C ATOM 556 C ASP A 62 8.882 2.191 -6.372 1.00 0.00 C ATOM 557 O ASP A 62 9.915 2.671 -5.898 1.00 0.00 O ATOM 558 CB ASP A 62 8.294 4.301 -7.706 1.00 0.00 C ATOM 559 CG ASP A 62 7.438 4.990 -6.632 1.00 0.00 C ATOM 560 OD1 ASP A 62 7.152 6.201 -6.756 1.00 0.00 O ATOM 561 OD2 ASP A 62 6.887 4.347 -5.706 1.00 0.00 O ATOM 0 H ASP A 62 6.197 2.915 -7.782 1.00 0.00 H new ATOM 0 HA ASP A 62 8.951 2.392 -8.464 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.324 4.641 -7.597 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.951 4.633 -8.686 1.00 0.00 H new ATOM 566 N GLY A 63 8.244 1.178 -5.773 1.00 0.00 N ATOM 567 CA GLY A 63 8.675 0.553 -4.518 1.00 0.00 C ATOM 568 C GLY A 63 8.297 1.351 -3.264 1.00 0.00 C ATOM 569 O GLY A 63 8.821 1.079 -2.182 1.00 0.00 O ATOM 0 H GLY A 63 7.395 0.762 -6.156 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.236 -0.442 -4.450 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.757 0.423 -4.541 1.00 0.00 H new ATOM 573 N VAL A 64 7.397 2.333 -3.389 1.00 0.00 N ATOM 574 CA VAL A 64 6.866 3.119 -2.266 1.00 0.00 C ATOM 575 C VAL A 64 5.375 3.320 -2.460 1.00 0.00 C ATOM 576 O VAL A 64 4.943 3.939 -3.440 1.00 0.00 O ATOM 577 CB VAL A 64 7.532 4.501 -2.120 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.170 5.105 -0.755 1.00 0.00 C ATOM 579 CG2 VAL A 64 9.054 4.446 -2.224 1.00 0.00 C ATOM 0 H VAL A 64 7.009 2.610 -4.291 1.00 0.00 H new ATOM 0 HA VAL A 64 7.082 2.556 -1.358 1.00 0.00 H new ATOM 0 HB VAL A 64 7.159 5.112 -2.942 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.642 6.082 -0.653 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.088 5.215 -0.681 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.523 4.447 0.039 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.463 5.450 -2.113 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.450 3.804 -1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.338 4.044 -3.197 1.00 0.00 H new ATOM 589 N ALA A 65 4.594 2.834 -1.502 1.00 0.00 N ATOM 590 CA ALA A 65 3.145 2.945 -1.521 1.00 0.00 C ATOM 591 C ALA A 65 2.642 3.910 -0.435 1.00 0.00 C ATOM 592 O ALA A 65 3.215 4.019 0.653 1.00 0.00 O ATOM 593 CB ALA A 65 2.562 1.532 -1.423 1.00 0.00 C ATOM 0 H ALA A 65 4.956 2.347 -0.682 1.00 0.00 H new ATOM 0 HA ALA A 65 2.800 3.388 -2.455 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.473 1.586 -1.435 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.905 0.937 -2.269 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.892 1.066 -0.495 1.00 0.00 H new ATOM 599 N CYS A 66 1.559 4.617 -0.766 1.00 0.00 N ATOM 600 CA CYS A 66 0.914 5.644 0.054 1.00 0.00 C ATOM 601 C CYS A 66 1.920 6.678 0.632 1.00 0.00 C ATOM 602 O CYS A 66 1.968 6.965 1.830 1.00 0.00 O ATOM 603 CB CYS A 66 -0.034 4.967 1.061 1.00 0.00 C ATOM 604 SG CYS A 66 -1.019 3.554 0.453 1.00 0.00 S ATOM 0 H CYS A 66 1.084 4.481 -1.659 1.00 0.00 H new ATOM 0 HA CYS A 66 0.283 6.279 -0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.560 4.626 1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.723 5.723 1.438 1.00 0.00 H new ATOM 609 N GLU A 67 2.779 7.210 -0.245 1.00 0.00 N ATOM 610 CA GLU A 67 3.837 8.188 0.063 1.00 0.00 C ATOM 611 C GLU A 67 3.310 9.595 0.470 1.00 0.00 C ATOM 612 O GLU A 67 2.387 10.123 -0.151 1.00 0.00 O ATOM 613 CB GLU A 67 4.820 8.246 -1.135 1.00 0.00 C ATOM 614 CG GLU A 67 4.219 8.472 -2.546 1.00 0.00 C ATOM 615 CD GLU A 67 4.483 7.315 -3.553 1.00 0.00 C ATOM 616 OE1 GLU A 67 3.571 6.570 -3.980 1.00 0.00 O ATOM 617 OE2 GLU A 67 5.609 7.092 -4.043 1.00 0.00 O ATOM 0 H GLU A 67 2.757 6.962 -1.234 1.00 0.00 H new ATOM 0 HA GLU A 67 4.361 7.844 0.955 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.537 9.045 -0.943 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.381 7.312 -1.155 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.143 8.615 -2.450 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.627 9.395 -2.957 1.00 0.00 H new ATOM 624 N LEU A 68 3.927 10.229 1.487 1.00 0.00 N ATOM 625 CA LEU A 68 3.555 11.554 2.052 1.00 0.00 C ATOM 626 C LEU A 68 4.725 12.571 2.073 1.00 0.00 C ATOM 627 O LEU A 68 4.744 13.510 2.873 1.00 0.00 O ATOM 628 CB LEU A 68 2.938 11.367 3.458 1.00 0.00 C ATOM 629 CG LEU A 68 1.511 10.796 3.483 1.00 0.00 C ATOM 630 CD1 LEU A 68 1.095 10.599 4.940 1.00 0.00 C ATOM 631 CD2 LEU A 68 0.480 11.734 2.844 1.00 0.00 C ATOM 0 H LEU A 68 4.732 9.820 1.961 1.00 0.00 H new ATOM 0 HA LEU A 68 2.811 11.991 1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.585 10.706 4.035 1.00 0.00 H new ATOM 0 HB3 LEU A 68 2.934 12.332 3.965 1.00 0.00 H new ATOM 0 HG LEU A 68 1.529 9.865 2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 68 0.084 10.194 4.978 1.00 0.00 H new ATOM 0 HD12 LEU A 68 1.782 9.905 5.424 1.00 0.00 H new ATOM 0 HD13 LEU A 68 1.122 11.557 5.459 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -0.508 11.276 2.892 1.00 0.00 H new ATOM 0 HD22 LEU A 68 0.467 12.681 3.383 1.00 0.00 H new ATOM 0 HD23 LEU A 68 0.747 11.913 1.802 1.00 0.00 H new ATOM 643 N LYS A 69 5.708 12.392 1.179 1.00 0.00 N ATOM 644 CA LYS A 69 6.932 13.221 1.064 1.00 0.00 C ATOM 645 C LYS A 69 7.226 13.773 -0.341 1.00 0.00 C ATOM 646 O LYS A 69 8.174 14.546 -0.500 1.00 0.00 O ATOM 647 CB LYS A 69 8.152 12.471 1.642 1.00 0.00 C ATOM 648 CG LYS A 69 8.534 11.155 0.936 1.00 0.00 C ATOM 649 CD LYS A 69 7.753 9.933 1.449 1.00 0.00 C ATOM 650 CE LYS A 69 8.366 8.614 0.964 1.00 0.00 C ATOM 651 NZ LYS A 69 9.539 8.228 1.790 1.00 0.00 N ATOM 0 H LYS A 69 5.678 11.642 0.489 1.00 0.00 H new ATOM 0 HA LYS A 69 6.730 14.110 1.662 1.00 0.00 H new ATOM 0 HB2 LYS A 69 9.012 13.140 1.611 1.00 0.00 H new ATOM 0 HB3 LYS A 69 7.955 12.253 2.692 1.00 0.00 H new ATOM 0 HG2 LYS A 69 8.361 11.263 -0.135 1.00 0.00 H new ATOM 0 HG3 LYS A 69 9.601 10.977 1.070 1.00 0.00 H new ATOM 0 HD2 LYS A 69 7.735 9.945 2.539 1.00 0.00 H new ATOM 0 HD3 LYS A 69 6.718 9.997 1.113 1.00 0.00 H new ATOM 0 HE2 LYS A 69 7.615 7.825 1.004 1.00 0.00 H new ATOM 0 HE3 LYS A 69 8.669 8.713 -0.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 10.033 7.430 1.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 10.188 9.036 1.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 9.218 7.947 2.738 1.00 0.00 H new ATOM 665 N ASN A 70 6.420 13.415 -1.347 1.00 0.00 N ATOM 666 CA ASN A 70 6.569 13.819 -2.758 1.00 0.00 C ATOM 667 C ASN A 70 5.252 14.378 -3.339 1.00 0.00 C ATOM 668 O ASN A 70 4.161 13.922 -2.925 1.00 0.00 O ATOM 669 CB ASN A 70 7.087 12.622 -3.595 1.00 0.00 C ATOM 670 CG ASN A 70 8.371 11.974 -3.097 1.00 0.00 C ATOM 671 OD1 ASN A 70 8.417 10.792 -2.786 1.00 0.00 O ATOM 672 ND2 ASN A 70 9.454 12.712 -3.004 1.00 0.00 N ATOM 673 OXT ASN A 70 5.327 15.276 -4.210 1.00 0.00 O ATOM 0 H ASN A 70 5.611 12.811 -1.199 1.00 0.00 H new ATOM 0 HA ASN A 70 7.300 14.626 -2.805 1.00 0.00 H new ATOM 0 HB2 ASN A 70 6.307 11.861 -3.628 1.00 0.00 H new ATOM 0 HB3 ASN A 70 7.246 12.960 -4.619 1.00 0.00 H new ATOM 0 HD21 ASN A 70 10.326 12.299 -2.674 1.00 0.00 H new ATOM 0 HD22 ASN A 70 9.423 13.698 -3.262 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.715 5.142 -5.561 1.00 0.00 CA