USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 311 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 3 SER OG : rot 9:sc= 0.728! USER MOD Single : A 13 HIS : no HE2:sc= -1.9 K(o=-1.9,f=-3.3!) USER MOD Single : A 14 ASN : amide:sc=-0.00329 X(o=-0.0033,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.182) USER MOD Single : A 23 THR OG1 : rot 48:sc= 0.108 USER MOD Single : A 30 THR OG1 : rot 58:sc= 0.0688 USER MOD Single : A 36 LYS NZ :NH3+ -156:sc= -0.193 (180deg=-0.862) USER MOD Single : A 37 HIS : no HD1:sc= -0.655 K(o=-0.66,f=-1.3!) USER MOD Single : A 40 LYS NZ :NH3+ 166:sc= -0.0148 (180deg=-0.251) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 2 11.193 13.336 -0.026 1.00 0.00 N ATOM 2 CA LEU A 2 9.950 12.539 0.177 1.00 0.00 C ATOM 3 C LEU A 2 10.335 11.135 0.659 1.00 0.00 C ATOM 4 O LEU A 2 9.684 10.559 1.507 1.00 0.00 O ATOM 5 CB LEU A 2 9.179 12.445 -1.157 1.00 0.00 C ATOM 6 CG LEU A 2 8.418 13.753 -1.437 1.00 0.00 C ATOM 7 CD1 LEU A 2 9.381 14.953 -1.409 1.00 0.00 C ATOM 8 CD2 LEU A 2 7.753 13.655 -2.816 1.00 0.00 C ATOM 0 HA LEU A 2 9.314 13.018 0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.874 12.241 -1.971 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.478 11.611 -1.120 1.00 0.00 H new ATOM 0 HG LEU A 2 7.661 13.901 -0.667 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.826 15.870 -1.609 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.851 15.020 -0.428 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.149 14.821 -2.171 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.211 14.577 -3.025 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.517 13.503 -3.578 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.058 12.815 -2.826 1.00 0.00 H new ATOM 20 N SER A 3 11.391 10.582 0.119 1.00 0.00 N ATOM 21 CA SER A 3 11.831 9.216 0.535 1.00 0.00 C ATOM 22 C SER A 3 10.641 8.233 0.500 1.00 0.00 C ATOM 23 O SER A 3 10.213 7.767 1.537 1.00 0.00 O ATOM 24 CB SER A 3 12.395 9.280 1.959 1.00 0.00 C ATOM 25 OG SER A 3 11.328 9.446 2.884 1.00 0.00 O ATOM 0 H SER A 3 11.971 11.021 -0.596 1.00 0.00 H new ATOM 0 HA SER A 3 12.598 8.865 -0.155 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.947 8.368 2.184 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.098 10.108 2.046 1.00 0.00 H new ATOM 0 HG SER A 3 10.472 9.333 2.420 1.00 0.00 H new ATOM 31 N PRO A 4 10.131 7.934 -0.686 1.00 0.00 N ATOM 32 CA PRO A 4 8.992 7.002 -0.809 1.00 0.00 C ATOM 33 C PRO A 4 9.411 5.615 -0.291 1.00 0.00 C ATOM 34 O PRO A 4 10.052 4.850 -0.985 1.00 0.00 O ATOM 35 CB PRO A 4 8.648 6.980 -2.326 1.00 0.00 C ATOM 36 CG PRO A 4 9.662 7.929 -3.049 1.00 0.00 C ATOM 37 CD PRO A 4 10.629 8.487 -1.970 1.00 0.00 C ATOM 0 HA PRO A 4 8.124 7.302 -0.223 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.721 5.967 -2.722 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.624 7.314 -2.492 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.215 7.387 -3.816 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.136 8.742 -3.550 1.00 0.00 H new ATOM 0 HD2 PRO A 4 11.656 8.176 -2.162 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.622 9.577 -1.960 1.00 0.00 H new ATOM 45 N ALA A 5 9.063 5.295 0.928 1.00 0.00 N ATOM 46 CA ALA A 5 9.447 3.969 1.504 1.00 0.00 C ATOM 47 C ALA A 5 8.489 2.876 1.018 1.00 0.00 C ATOM 48 O ALA A 5 8.781 1.701 1.119 1.00 0.00 O ATOM 49 CB ALA A 5 9.381 4.049 3.031 1.00 0.00 C ATOM 0 H ALA A 5 8.527 5.897 1.553 1.00 0.00 H new ATOM 0 HA ALA A 5 10.458 3.722 1.181 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.660 3.086 3.458 1.00 0.00 H new ATOM 0 HB2 ALA A 5 10.070 4.816 3.385 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.366 4.302 3.339 1.00 0.00 H new ATOM 55 N ILE A 6 7.343 3.242 0.502 1.00 0.00 N ATOM 56 CA ILE A 6 6.376 2.205 0.028 1.00 0.00 C ATOM 57 C ILE A 6 6.889 1.568 -1.255 1.00 0.00 C ATOM 58 O ILE A 6 6.667 0.398 -1.501 1.00 0.00 O ATOM 59 CB ILE A 6 4.998 2.844 -0.187 1.00 0.00 C ATOM 60 CG1 ILE A 6 4.484 3.340 1.174 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.018 1.805 -0.766 1.00 0.00 C ATOM 62 CD1 ILE A 6 3.219 4.182 0.980 1.00 0.00 C ATOM 0 H ILE A 6 7.036 4.208 0.389 1.00 0.00 H new ATOM 0 HA ILE A 6 6.279 1.423 0.781 1.00 0.00 H new ATOM 0 HB ILE A 6 5.076 3.674 -0.889 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.270 2.491 1.823 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.253 3.933 1.669 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.043 2.268 -0.915 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.396 1.441 -1.721 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.921 0.970 -0.072 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.861 4.530 1.949 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.447 5.040 0.348 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.448 3.576 0.505 1.00 0.00 H new ATOM 74 N ARG A 7 7.600 2.303 -2.066 1.00 0.00 N ATOM 75 CA ARG A 7 8.150 1.695 -3.318 1.00 0.00 C ATOM 76 C ARG A 7 8.945 0.447 -2.911 1.00 0.00 C ATOM 77 O ARG A 7 9.030 -0.525 -3.636 1.00 0.00 O ATOM 78 CB ARG A 7 9.070 2.699 -4.032 1.00 0.00 C ATOM 79 CG ARG A 7 8.224 3.776 -4.723 1.00 0.00 C ATOM 80 CD ARG A 7 9.144 4.787 -5.410 1.00 0.00 C ATOM 81 NE ARG A 7 8.322 5.910 -5.955 1.00 0.00 N ATOM 82 CZ ARG A 7 8.893 7.021 -6.345 1.00 0.00 C ATOM 83 NH1 ARG A 7 10.190 7.157 -6.265 1.00 0.00 N ATOM 84 NH2 ARG A 7 8.166 7.996 -6.816 1.00 0.00 N ATOM 0 H ARG A 7 7.824 3.288 -1.921 1.00 0.00 H new ATOM 0 HA ARG A 7 7.345 1.430 -4.003 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.747 3.161 -3.314 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.688 2.182 -4.766 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.560 3.317 -5.455 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.592 4.281 -3.992 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.878 5.169 -4.701 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.699 4.304 -6.214 1.00 0.00 H new ATOM 0 HE ARG A 7 7.309 5.810 -6.023 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.761 6.396 -5.898 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.632 8.024 -6.570 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.153 7.892 -6.880 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.610 8.862 -7.120 1.00 0.00 H new ATOM 98 N ARG A 8 9.494 0.477 -1.725 1.00 0.00 N ATOM 99 CA ARG A 8 10.260 -0.694 -1.206 1.00 0.00 C ATOM 100 C ARG A 8 9.271 -1.766 -0.728 1.00 0.00 C ATOM 101 O ARG A 8 9.131 -2.794 -1.346 1.00 0.00 O ATOM 102 CB ARG A 8 11.138 -0.247 -0.033 1.00 0.00 C ATOM 103 CG ARG A 8 12.044 -1.404 0.402 1.00 0.00 C ATOM 104 CD ARG A 8 12.988 -0.925 1.506 1.00 0.00 C ATOM 105 NE ARG A 8 12.192 -0.571 2.719 1.00 0.00 N ATOM 106 CZ ARG A 8 12.782 -0.406 3.876 1.00 0.00 C ATOM 107 NH1 ARG A 8 14.077 -0.549 3.978 1.00 0.00 N ATOM 108 NH2 ARG A 8 12.077 -0.098 4.929 1.00 0.00 N ATOM 0 H ARG A 8 9.444 1.272 -1.087 1.00 0.00 H new ATOM 0 HA ARG A 8 10.892 -1.103 -1.995 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.743 0.612 -0.325 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.513 0.072 0.801 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.440 -2.237 0.761 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.618 -1.770 -0.449 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.710 -1.705 1.746 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.556 -0.059 1.164 1.00 0.00 H new ATOM 0 HE ARG A 8 11.181 -0.457 2.645 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.630 -0.790 3.155 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.535 -0.420 4.880 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.066 0.014 4.851 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.536 0.031 5.831 1.00 0.00 H new ATOM 122 N LEU A 9 8.583 -1.525 0.369 1.00 0.00 N ATOM 123 CA LEU A 9 7.588 -2.517 0.914 1.00 0.00 C ATOM 124 C LEU A 9 6.745 -3.124 -0.226 1.00 0.00 C ATOM 125 O LEU A 9 6.578 -4.325 -0.312 1.00 0.00 O ATOM 126 CB LEU A 9 6.666 -1.772 1.935 1.00 0.00 C ATOM 127 CG LEU A 9 6.344 -2.658 3.173 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.490 -2.602 4.199 1.00 0.00 C ATOM 129 CD2 LEU A 9 5.029 -2.188 3.836 1.00 0.00 C ATOM 0 H LEU A 9 8.670 -0.670 0.919 1.00 0.00 H new ATOM 0 HA LEU A 9 8.113 -3.334 1.408 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.153 -0.853 2.262 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.737 -1.483 1.443 1.00 0.00 H new ATOM 0 HG LEU A 9 6.230 -3.688 2.834 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.242 -3.229 5.056 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.409 -2.964 3.738 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.631 -1.573 4.531 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.813 -2.815 4.701 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.133 -1.151 4.156 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.212 -2.266 3.119 1.00 0.00 H new ATOM 141 N LEU A 10 6.212 -2.307 -1.093 1.00 0.00 N ATOM 142 CA LEU A 10 5.381 -2.843 -2.211 1.00 0.00 C ATOM 143 C LEU A 10 6.199 -3.883 -2.997 1.00 0.00 C ATOM 144 O LEU A 10 5.793 -5.016 -3.157 1.00 0.00 O ATOM 145 CB LEU A 10 4.960 -1.669 -3.130 1.00 0.00 C ATOM 146 CG LEU A 10 3.637 -1.980 -3.854 1.00 0.00 C ATOM 147 CD1 LEU A 10 3.318 -0.844 -4.833 1.00 0.00 C ATOM 148 CD2 LEU A 10 3.746 -3.313 -4.618 1.00 0.00 C ATOM 0 H LEU A 10 6.315 -1.292 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 10 4.485 -3.327 -1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.849 -0.761 -2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.743 -1.478 -3.863 1.00 0.00 H new ATOM 0 HG LEU A 10 2.837 -2.066 -3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.382 -1.060 -5.348 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.223 0.093 -4.284 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.122 -0.757 -5.563 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.803 -3.520 -5.125 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.547 -3.246 -5.354 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.965 -4.118 -3.916 1.00 0.00 H new ATOM 160 N ALA A 11 7.351 -3.502 -3.483 1.00 0.00 N ATOM 161 CA ALA A 11 8.195 -4.462 -4.256 1.00 0.00 C ATOM 162 C ALA A 11 8.851 -5.465 -3.304 1.00 0.00 C ATOM 163 O ALA A 11 9.309 -6.513 -3.716 1.00 0.00 O ATOM 164 CB ALA A 11 9.280 -3.689 -5.008 1.00 0.00 C ATOM 0 H ALA A 11 7.745 -2.567 -3.378 1.00 0.00 H new ATOM 0 HA ALA A 11 7.568 -5.002 -4.966 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.898 -4.386 -5.573 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.814 -2.980 -5.692 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.902 -3.149 -4.295 1.00 0.00 H new ATOM 170 N GLU A 12 8.901 -5.160 -2.036 1.00 0.00 N ATOM 171 CA GLU A 12 9.526 -6.103 -1.072 1.00 0.00 C ATOM 172 C GLU A 12 8.674 -7.382 -1.030 1.00 0.00 C ATOM 173 O GLU A 12 9.092 -8.437 -1.466 1.00 0.00 O ATOM 174 CB GLU A 12 9.569 -5.468 0.329 1.00 0.00 C ATOM 175 CG GLU A 12 10.540 -6.243 1.227 1.00 0.00 C ATOM 176 CD GLU A 12 10.537 -5.632 2.629 1.00 0.00 C ATOM 177 OE1 GLU A 12 9.478 -5.219 3.072 1.00 0.00 O ATOM 178 OE2 GLU A 12 11.594 -5.588 3.237 1.00 0.00 O ATOM 0 H GLU A 12 8.536 -4.299 -1.628 1.00 0.00 H new ATOM 0 HA GLU A 12 10.545 -6.335 -1.383 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.881 -4.426 0.256 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.572 -5.471 0.769 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.248 -7.292 1.275 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.545 -6.211 0.807 1.00 0.00 H new ATOM 185 N HIS A 13 7.476 -7.288 -0.492 1.00 0.00 N ATOM 186 CA HIS A 13 6.591 -8.480 -0.402 1.00 0.00 C ATOM 187 C HIS A 13 6.220 -9.016 -1.803 1.00 0.00 C ATOM 188 O HIS A 13 5.916 -10.180 -1.949 1.00 0.00 O ATOM 189 CB HIS A 13 5.342 -8.061 0.356 1.00 0.00 C ATOM 190 CG HIS A 13 5.755 -7.383 1.636 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.521 -8.019 2.602 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.533 -6.115 2.115 1.00 0.00 C ATOM 193 CE1 HIS A 13 6.728 -7.135 3.599 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.145 -5.971 3.352 1.00 0.00 N ATOM 0 H HIS A 13 7.079 -6.429 -0.112 1.00 0.00 H new ATOM 0 HA HIS A 13 7.107 -9.288 0.116 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.741 -7.385 -0.252 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.722 -8.931 0.573 1.00 0.00 H new ATOM 0 HD1 HIS A 13 6.864 -8.979 2.565 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.968 -5.347 1.607 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.299 -7.350 4.490 1.00 0.00 H new ATOM 202 N ASN A 14 6.259 -8.186 -2.826 1.00 0.00 N ATOM 203 CA ASN A 14 5.940 -8.638 -4.223 1.00 0.00 C ATOM 204 C ASN A 14 4.425 -8.842 -4.440 1.00 0.00 C ATOM 205 O ASN A 14 3.964 -9.950 -4.633 1.00 0.00 O ATOM 206 CB ASN A 14 6.705 -9.946 -4.550 1.00 0.00 C ATOM 207 CG ASN A 14 6.876 -10.096 -6.069 1.00 0.00 C ATOM 208 OD1 ASN A 14 6.320 -10.993 -6.669 1.00 0.00 O ATOM 209 ND2 ASN A 14 7.628 -9.247 -6.716 1.00 0.00 N ATOM 0 H ASN A 14 6.503 -7.199 -2.749 1.00 0.00 H new ATOM 0 HA ASN A 14 6.263 -7.847 -4.900 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.682 -9.935 -4.066 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.162 -10.803 -4.152 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.748 -9.338 -7.725 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.095 -8.493 -6.213 1.00 0.00 H new ATOM 216 N LEU A 15 3.657 -7.769 -4.457 1.00 0.00 N ATOM 217 CA LEU A 15 2.171 -7.866 -4.718 1.00 0.00 C ATOM 218 C LEU A 15 1.799 -6.816 -5.770 1.00 0.00 C ATOM 219 O LEU A 15 2.188 -5.669 -5.678 1.00 0.00 O ATOM 220 CB LEU A 15 1.373 -7.581 -3.429 1.00 0.00 C ATOM 221 CG LEU A 15 1.450 -8.792 -2.453 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.206 -8.321 -1.011 1.00 0.00 C ATOM 223 CD2 LEU A 15 0.381 -9.846 -2.803 1.00 0.00 C ATOM 0 H LEU A 15 3.998 -6.821 -4.300 1.00 0.00 H new ATOM 0 HA LEU A 15 1.931 -8.871 -5.064 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.767 -6.689 -2.941 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.332 -7.374 -3.678 1.00 0.00 H new ATOM 0 HG LEU A 15 2.443 -9.233 -2.546 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.262 -9.174 -0.335 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.964 -7.589 -0.734 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.218 -7.865 -0.939 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.454 -10.683 -2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.610 -9.398 -2.729 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.542 -10.204 -3.820 1.00 0.00 H new ATOM 235 N ASP A 16 1.041 -7.194 -6.763 1.00 0.00 N ATOM 236 CA ASP A 16 0.641 -6.210 -7.807 1.00 0.00 C ATOM 237 C ASP A 16 -0.329 -5.199 -7.190 1.00 0.00 C ATOM 238 O ASP A 16 -1.315 -5.566 -6.580 1.00 0.00 O ATOM 239 CB ASP A 16 -0.042 -6.942 -8.966 1.00 0.00 C ATOM 240 CG ASP A 16 0.976 -7.839 -9.674 1.00 0.00 C ATOM 241 OD1 ASP A 16 1.748 -8.484 -8.984 1.00 0.00 O ATOM 242 OD2 ASP A 16 0.967 -7.864 -10.893 1.00 0.00 O ATOM 0 H ASP A 16 0.682 -8.140 -6.896 1.00 0.00 H new ATOM 0 HA ASP A 16 1.522 -5.691 -8.184 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.873 -7.541 -8.593 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.459 -6.222 -9.670 1.00 0.00 H new ATOM 247 N ALA A 17 -0.047 -3.927 -7.328 1.00 0.00 N ATOM 248 CA ALA A 17 -0.936 -2.875 -6.737 1.00 0.00 C ATOM 249 C ALA A 17 -2.418 -3.177 -7.025 1.00 0.00 C ATOM 250 O ALA A 17 -3.290 -2.819 -6.259 1.00 0.00 O ATOM 251 CB ALA A 17 -0.566 -1.511 -7.331 1.00 0.00 C ATOM 0 H ALA A 17 0.766 -3.568 -7.828 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.793 -2.866 -5.656 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.210 -0.742 -6.905 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.474 -1.283 -7.099 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.699 -1.537 -8.413 1.00 0.00 H new ATOM 257 N SER A 18 -2.711 -3.839 -8.116 1.00 0.00 N ATOM 258 CA SER A 18 -4.134 -4.165 -8.439 1.00 0.00 C ATOM 259 C SER A 18 -4.614 -5.311 -7.547 1.00 0.00 C ATOM 260 O SER A 18 -5.702 -5.826 -7.718 1.00 0.00 O ATOM 261 CB SER A 18 -4.234 -4.589 -9.905 1.00 0.00 C ATOM 262 OG SER A 18 -3.450 -5.757 -10.110 1.00 0.00 O ATOM 0 H SER A 18 -2.027 -4.168 -8.797 1.00 0.00 H new ATOM 0 HA SER A 18 -4.756 -3.287 -8.266 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.273 -4.784 -10.169 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.886 -3.785 -10.553 1.00 0.00 H new ATOM 0 HG SER A 18 -3.513 -6.033 -11.048 1.00 0.00 H new ATOM 268 N ALA A 19 -3.808 -5.717 -6.591 1.00 0.00 N ATOM 269 CA ALA A 19 -4.202 -6.839 -5.672 1.00 0.00 C ATOM 270 C ALA A 19 -4.749 -6.261 -4.370 1.00 0.00 C ATOM 271 O ALA A 19 -4.932 -6.963 -3.394 1.00 0.00 O ATOM 272 CB ALA A 19 -2.974 -7.699 -5.368 1.00 0.00 C ATOM 0 H ALA A 19 -2.888 -5.317 -6.406 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.968 -7.450 -6.150 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.256 -8.514 -4.701 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.579 -8.110 -6.297 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.210 -7.086 -4.889 1.00 0.00 H new ATOM 278 N ILE A 20 -5.016 -4.982 -4.355 1.00 0.00 N ATOM 279 CA ILE A 20 -5.566 -4.311 -3.127 1.00 0.00 C ATOM 280 C ILE A 20 -6.639 -3.302 -3.556 1.00 0.00 C ATOM 281 O ILE A 20 -6.651 -2.843 -4.682 1.00 0.00 O ATOM 282 CB ILE A 20 -4.444 -3.563 -2.377 1.00 0.00 C ATOM 283 CG1 ILE A 20 -3.285 -4.533 -2.040 1.00 0.00 C ATOM 284 CG2 ILE A 20 -5.018 -2.971 -1.082 1.00 0.00 C ATOM 285 CD1 ILE A 20 -2.112 -3.795 -1.392 1.00 0.00 C ATOM 0 H ILE A 20 -4.876 -4.360 -5.151 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.992 -5.065 -2.466 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.056 -2.765 -3.010 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.644 -5.312 -1.367 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.947 -5.029 -2.950 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.232 -2.440 -0.545 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.824 -2.278 -1.325 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.407 -3.774 -0.456 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.315 -4.504 -1.168 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.738 -3.034 -2.077 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.446 -3.321 -0.469 1.00 0.00 H new ATOM 297 N LYS A 21 -7.533 -2.946 -2.657 1.00 0.00 N ATOM 298 CA LYS A 21 -8.617 -1.954 -2.974 1.00 0.00 C ATOM 299 C LYS A 21 -8.334 -0.657 -2.209 1.00 0.00 C ATOM 300 O LYS A 21 -8.683 -0.521 -1.052 1.00 0.00 O ATOM 301 CB LYS A 21 -9.975 -2.525 -2.534 1.00 0.00 C ATOM 302 CG LYS A 21 -10.139 -3.968 -3.038 1.00 0.00 C ATOM 303 CD LYS A 21 -10.033 -4.017 -4.576 1.00 0.00 C ATOM 304 CE LYS A 21 -10.566 -5.359 -5.093 1.00 0.00 C ATOM 305 NZ LYS A 21 -9.786 -6.472 -4.481 1.00 0.00 N ATOM 0 H LYS A 21 -7.557 -3.307 -1.703 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.641 -1.755 -4.045 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.051 -2.502 -1.447 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.781 -1.903 -2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.373 -4.604 -2.594 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.104 -4.363 -2.721 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.601 -3.197 -5.015 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.995 -3.886 -4.882 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.623 -5.462 -4.846 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.487 -5.400 -6.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.937 -7.344 -5.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.774 -6.231 -4.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.101 -6.619 -3.501 1.00 0.00 H new ATOM 319 N GLY A 22 -7.695 0.292 -2.840 1.00 0.00 N ATOM 320 CA GLY A 22 -7.379 1.578 -2.144 1.00 0.00 C ATOM 321 C GLY A 22 -8.626 2.161 -1.512 1.00 0.00 C ATOM 322 O GLY A 22 -9.448 2.783 -2.154 1.00 0.00 O ATOM 0 H GLY A 22 -7.377 0.234 -3.808 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.622 1.407 -1.378 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.958 2.289 -2.855 1.00 0.00 H new ATOM 326 N THR A 23 -8.765 1.947 -0.243 1.00 0.00 N ATOM 327 CA THR A 23 -9.942 2.454 0.494 1.00 0.00 C ATOM 328 C THR A 23 -9.757 3.957 0.809 1.00 0.00 C ATOM 329 O THR A 23 -10.418 4.517 1.658 1.00 0.00 O ATOM 330 CB THR A 23 -10.037 1.608 1.772 1.00 0.00 C ATOM 331 OG1 THR A 23 -10.493 0.309 1.422 1.00 0.00 O ATOM 332 CG2 THR A 23 -11.004 2.211 2.811 1.00 0.00 C ATOM 0 H THR A 23 -8.096 1.430 0.328 1.00 0.00 H new ATOM 0 HA THR A 23 -10.862 2.370 -0.085 1.00 0.00 H new ATOM 0 HB THR A 23 -9.046 1.577 2.225 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.980 -0.022 0.656 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.033 1.573 3.694 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.660 3.206 3.093 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.003 2.281 2.381 1.00 0.00 H new ATOM 340 N GLY A 24 -8.863 4.623 0.120 1.00 0.00 N ATOM 341 CA GLY A 24 -8.641 6.071 0.380 1.00 0.00 C ATOM 342 C GLY A 24 -9.827 6.890 -0.124 1.00 0.00 C ATOM 343 O GLY A 24 -10.794 7.106 0.578 1.00 0.00 O ATOM 0 H GLY A 24 -8.278 4.221 -0.612 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.503 6.238 1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.727 6.400 -0.115 1.00 0.00 H new ATOM 347 N VAL A 25 -9.740 7.373 -1.335 1.00 0.00 N ATOM 348 CA VAL A 25 -10.852 8.225 -1.904 1.00 0.00 C ATOM 349 C VAL A 25 -10.904 8.033 -3.446 1.00 0.00 C ATOM 350 O VAL A 25 -9.950 8.343 -4.130 1.00 0.00 O ATOM 351 CB VAL A 25 -10.535 9.696 -1.506 1.00 0.00 C ATOM 352 CG1 VAL A 25 -9.365 10.263 -2.342 1.00 0.00 C ATOM 353 CG2 VAL A 25 -11.767 10.607 -1.662 1.00 0.00 C ATOM 0 H VAL A 25 -8.951 7.220 -1.963 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.831 7.946 -1.515 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.246 9.680 -0.455 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.168 11.292 -2.041 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.473 9.659 -2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.628 10.239 -3.399 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.505 11.625 -1.375 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -12.098 10.597 -2.701 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.571 10.245 -1.021 1.00 0.00 H new ATOM 363 N GLY A 26 -11.987 7.493 -4.019 1.00 0.00 N ATOM 364 CA GLY A 26 -11.997 7.288 -5.499 1.00 0.00 C ATOM 365 C GLY A 26 -10.994 6.185 -5.841 1.00 0.00 C ATOM 366 O GLY A 26 -10.551 6.059 -6.964 1.00 0.00 O ATOM 0 H GLY A 26 -12.831 7.200 -3.526 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -12.996 7.010 -5.837 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.733 8.213 -6.012 1.00 0.00 H new ATOM 370 N GLY A 27 -10.638 5.373 -4.871 1.00 0.00 N ATOM 371 CA GLY A 27 -9.669 4.262 -5.121 1.00 0.00 C ATOM 372 C GLY A 27 -8.225 4.749 -4.947 1.00 0.00 C ATOM 373 O GLY A 27 -7.316 4.233 -5.567 1.00 0.00 O ATOM 0 H GLY A 27 -10.981 5.435 -3.912 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.866 3.440 -4.433 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.807 3.873 -6.130 1.00 0.00 H new ATOM 377 N ARG A 28 -7.991 5.723 -4.099 1.00 0.00 N ATOM 378 CA ARG A 28 -6.593 6.209 -3.888 1.00 0.00 C ATOM 379 C ARG A 28 -5.883 5.227 -2.955 1.00 0.00 C ATOM 380 O ARG A 28 -6.394 4.874 -1.911 1.00 0.00 O ATOM 381 CB ARG A 28 -6.633 7.608 -3.249 1.00 0.00 C ATOM 382 CG ARG A 28 -5.212 8.121 -2.934 1.00 0.00 C ATOM 383 CD ARG A 28 -4.336 8.147 -4.202 1.00 0.00 C ATOM 384 NE ARG A 28 -3.215 9.113 -3.998 1.00 0.00 N ATOM 385 CZ ARG A 28 -2.187 9.118 -4.808 1.00 0.00 C ATOM 386 NH1 ARG A 28 -2.134 8.277 -5.806 1.00 0.00 N ATOM 387 NH2 ARG A 28 -1.212 9.964 -4.619 1.00 0.00 N ATOM 0 H ARG A 28 -8.705 6.199 -3.547 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.060 6.271 -4.837 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.132 8.304 -3.923 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.222 7.575 -2.332 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.270 9.123 -2.508 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.750 7.481 -2.182 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.943 7.152 -4.408 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.933 8.439 -5.066 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.251 9.774 -3.222 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.895 7.614 -5.955 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.332 8.283 -6.436 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.251 10.621 -3.840 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.411 9.968 -5.250 1.00 0.00 H new ATOM 401 N LEU A 29 -4.716 4.774 -3.321 1.00 0.00 N ATOM 402 CA LEU A 29 -3.987 3.806 -2.449 1.00 0.00 C ATOM 403 C LEU A 29 -3.520 4.531 -1.184 1.00 0.00 C ATOM 404 O LEU A 29 -3.269 5.721 -1.196 1.00 0.00 O ATOM 405 CB LEU A 29 -2.796 3.238 -3.236 1.00 0.00 C ATOM 406 CG LEU A 29 -1.924 2.301 -2.373 1.00 0.00 C ATOM 407 CD1 LEU A 29 -2.736 1.075 -1.909 1.00 0.00 C ATOM 408 CD2 LEU A 29 -0.729 1.836 -3.218 1.00 0.00 C ATOM 0 H LEU A 29 -4.235 5.030 -4.183 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.636 2.982 -2.153 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.163 2.692 -4.105 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.185 4.059 -3.610 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.581 2.838 -1.489 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.103 0.428 -1.302 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.589 1.406 -1.317 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.091 0.523 -2.779 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.100 1.172 -2.625 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.091 1.303 -4.098 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.147 2.702 -3.532 1.00 0.00 H new ATOM 420 N THR A 30 -3.411 3.824 -0.086 1.00 0.00 N ATOM 421 CA THR A 30 -2.971 4.456 1.197 1.00 0.00 C ATOM 422 C THR A 30 -2.173 3.425 2.012 1.00 0.00 C ATOM 423 O THR A 30 -2.349 2.232 1.865 1.00 0.00 O ATOM 424 CB THR A 30 -4.218 4.921 1.976 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.228 3.931 1.870 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.753 6.228 1.381 1.00 0.00 C ATOM 0 H THR A 30 -3.610 2.826 -0.023 1.00 0.00 H new ATOM 0 HA THR A 30 -2.334 5.319 1.003 1.00 0.00 H new ATOM 0 HB THR A 30 -3.946 5.079 3.020 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.891 3.081 2.222 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.634 6.548 1.938 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.984 6.998 1.444 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.022 6.069 0.337 1.00 0.00 H new ATOM 434 N ARG A 31 -1.279 3.883 2.849 1.00 0.00 N ATOM 435 CA ARG A 31 -0.440 2.944 3.657 1.00 0.00 C ATOM 436 C ARG A 31 -1.284 2.230 4.727 1.00 0.00 C ATOM 437 O ARG A 31 -0.917 1.182 5.222 1.00 0.00 O ATOM 438 CB ARG A 31 0.671 3.746 4.348 1.00 0.00 C ATOM 439 CG ARG A 31 1.660 2.791 5.026 1.00 0.00 C ATOM 440 CD ARG A 31 2.816 3.595 5.626 1.00 0.00 C ATOM 441 NE ARG A 31 3.550 4.299 4.533 1.00 0.00 N ATOM 442 CZ ARG A 31 4.387 5.267 4.810 1.00 0.00 C ATOM 443 NH1 ARG A 31 4.591 5.623 6.049 1.00 0.00 N ATOM 444 NH2 ARG A 31 5.019 5.877 3.845 1.00 0.00 N ATOM 0 H ARG A 31 -1.092 4.873 3.010 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.017 2.191 2.992 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.192 4.365 3.618 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.239 4.420 5.087 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.155 2.222 5.807 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.041 2.071 4.302 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.435 4.318 6.347 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.493 2.933 6.166 1.00 0.00 H new ATOM 0 HE ARG A 31 3.398 4.024 3.563 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.098 5.147 6.804 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.244 6.377 6.262 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.861 5.600 2.876 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.671 6.631 4.059 1.00 0.00 H new ATOM 458 N GLU A 32 -2.390 2.804 5.111 1.00 0.00 N ATOM 459 CA GLU A 32 -3.238 2.189 6.181 1.00 0.00 C ATOM 460 C GLU A 32 -3.835 0.838 5.747 1.00 0.00 C ATOM 461 O GLU A 32 -4.217 0.041 6.579 1.00 0.00 O ATOM 462 CB GLU A 32 -4.377 3.156 6.522 1.00 0.00 C ATOM 463 CG GLU A 32 -5.152 2.641 7.740 1.00 0.00 C ATOM 464 CD GLU A 32 -6.170 3.696 8.181 1.00 0.00 C ATOM 465 OE1 GLU A 32 -5.750 4.713 8.708 1.00 0.00 O ATOM 466 OE2 GLU A 32 -7.352 3.468 7.984 1.00 0.00 O ATOM 0 H GLU A 32 -2.749 3.679 4.729 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.605 2.005 7.049 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.974 4.147 6.729 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.048 3.256 5.669 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.661 1.710 7.493 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.464 2.421 8.556 1.00 0.00 H new ATOM 473 N ASP A 33 -3.934 0.570 4.467 1.00 0.00 N ATOM 474 CA ASP A 33 -4.529 -0.731 3.999 1.00 0.00 C ATOM 475 C ASP A 33 -3.411 -1.752 3.746 1.00 0.00 C ATOM 476 O ASP A 33 -3.363 -2.777 4.395 1.00 0.00 O ATOM 477 CB ASP A 33 -5.302 -0.486 2.701 1.00 0.00 C ATOM 478 CG ASP A 33 -6.332 0.623 2.924 1.00 0.00 C ATOM 479 OD1 ASP A 33 -6.990 0.596 3.950 1.00 0.00 O ATOM 480 OD2 ASP A 33 -6.447 1.480 2.062 1.00 0.00 O ATOM 0 H ASP A 33 -3.629 1.195 3.721 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.202 -1.122 4.762 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.615 -0.204 1.903 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.800 -1.402 2.383 1.00 0.00 H new ATOM 485 N VAL A 34 -2.512 -1.496 2.802 1.00 0.00 N ATOM 486 CA VAL A 34 -1.403 -2.471 2.521 1.00 0.00 C ATOM 487 C VAL A 34 -0.807 -2.991 3.842 1.00 0.00 C ATOM 488 O VAL A 34 -0.372 -4.122 3.938 1.00 0.00 O ATOM 489 CB VAL A 34 -0.313 -1.777 1.678 1.00 0.00 C ATOM 490 CG1 VAL A 34 0.565 -2.835 0.992 1.00 0.00 C ATOM 491 CG2 VAL A 34 -0.976 -0.888 0.610 1.00 0.00 C ATOM 0 H VAL A 34 -2.505 -0.657 2.222 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.800 -3.320 1.965 1.00 0.00 H new ATOM 0 HB VAL A 34 0.308 -1.162 2.329 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.333 -2.340 0.398 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.038 -3.461 1.748 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.053 -3.455 0.343 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.205 -0.398 0.015 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.600 -1.503 -0.039 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.593 -0.133 1.097 1.00 0.00 H new ATOM 501 N GLU A 35 -0.816 -2.177 4.870 1.00 0.00 N ATOM 502 CA GLU A 35 -0.284 -2.621 6.192 1.00 0.00 C ATOM 503 C GLU A 35 -1.392 -3.405 6.925 1.00 0.00 C ATOM 504 O GLU A 35 -1.136 -4.473 7.442 1.00 0.00 O ATOM 505 CB GLU A 35 0.134 -1.386 7.014 1.00 0.00 C ATOM 506 CG GLU A 35 1.493 -0.853 6.517 1.00 0.00 C ATOM 507 CD GLU A 35 2.614 -1.800 6.956 1.00 0.00 C ATOM 508 OE1 GLU A 35 3.131 -1.610 8.045 1.00 0.00 O ATOM 509 OE2 GLU A 35 2.938 -2.696 6.194 1.00 0.00 O ATOM 0 H GLU A 35 -1.171 -1.221 4.848 1.00 0.00 H new ATOM 0 HA GLU A 35 0.588 -3.262 6.059 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.624 -0.608 6.927 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.202 -1.648 8.070 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.484 -0.764 5.431 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.671 0.145 6.917 1.00 0.00 H new ATOM 516 N LYS A 36 -2.630 -2.903 6.970 1.00 0.00 N ATOM 517 CA LYS A 36 -3.724 -3.667 7.666 1.00 0.00 C ATOM 518 C LYS A 36 -3.674 -5.141 7.237 1.00 0.00 C ATOM 519 O LYS A 36 -3.878 -6.041 8.028 1.00 0.00 O ATOM 520 CB LYS A 36 -5.084 -3.072 7.286 1.00 0.00 C ATOM 521 CG LYS A 36 -6.188 -3.754 8.098 1.00 0.00 C ATOM 522 CD LYS A 36 -7.524 -3.057 7.831 1.00 0.00 C ATOM 523 CE LYS A 36 -8.638 -3.783 8.586 1.00 0.00 C ATOM 524 NZ LYS A 36 -8.670 -5.213 8.171 1.00 0.00 N ATOM 0 H LYS A 36 -2.914 -2.013 6.559 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.584 -3.598 8.745 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.089 -1.999 7.477 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.266 -3.207 6.220 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.255 -4.808 7.827 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.950 -3.713 9.161 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.473 -2.016 8.149 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.737 -3.053 6.762 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.471 -3.709 9.661 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.599 -3.312 8.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.619 -5.602 8.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.441 -5.286 7.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.972 -5.751 8.724 1.00 0.00 H new ATOM 538 N HIS A 37 -3.354 -5.384 5.995 1.00 0.00 N ATOM 539 CA HIS A 37 -3.229 -6.781 5.507 1.00 0.00 C ATOM 540 C HIS A 37 -2.021 -7.382 6.219 1.00 0.00 C ATOM 541 O HIS A 37 -2.146 -8.245 7.065 1.00 0.00 O ATOM 542 CB HIS A 37 -2.999 -6.763 3.990 1.00 0.00 C ATOM 543 CG HIS A 37 -2.781 -8.163 3.481 1.00 0.00 C ATOM 544 ND1 HIS A 37 -3.002 -9.281 4.268 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.361 -8.638 2.261 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.718 -10.365 3.522 1.00 0.00 C ATOM 547 NE2 HIS A 37 -2.322 -10.029 2.290 1.00 0.00 N ATOM 0 H HIS A 37 -3.173 -4.666 5.294 1.00 0.00 H new ATOM 0 HA HIS A 37 -4.127 -7.366 5.709 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.858 -6.316 3.490 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -2.134 -6.143 3.753 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -2.101 -8.025 1.410 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.800 -11.382 3.876 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -2.050 -10.657 1.534 1.00 0.00 H new ATOM 555 N LEU A 38 -0.852 -6.896 5.905 1.00 0.00 N ATOM 556 CA LEU A 38 0.373 -7.405 6.594 1.00 0.00 C ATOM 557 C LEU A 38 0.285 -6.997 8.087 1.00 0.00 C ATOM 558 O LEU A 38 -0.519 -7.544 8.812 1.00 0.00 O ATOM 559 CB LEU A 38 1.622 -6.774 5.960 1.00 0.00 C ATOM 560 CG LEU A 38 1.692 -7.101 4.447 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.671 -6.135 3.765 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.173 -8.550 4.228 1.00 0.00 C ATOM 0 H LEU A 38 -0.690 -6.172 5.205 1.00 0.00 H new ATOM 0 HA LEU A 38 0.441 -8.489 6.498 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.602 -5.694 6.103 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.517 -7.146 6.459 1.00 0.00 H new ATOM 0 HG LEU A 38 0.696 -6.992 4.017 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.723 -6.362 2.700 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.325 -5.110 3.901 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.660 -6.246 4.209 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.216 -8.762 3.160 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.165 -8.674 4.663 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.478 -9.240 4.707 1.00 0.00 H new ATOM 574 N ALA A 39 1.077 -6.031 8.569 1.00 0.00 N ATOM 575 CA ALA A 39 0.966 -5.628 10.006 1.00 0.00 C ATOM 576 C ALA A 39 1.015 -6.860 10.918 1.00 0.00 C ATOM 577 O ALA A 39 0.019 -7.516 11.148 1.00 0.00 O ATOM 578 CB ALA A 39 -0.354 -4.881 10.220 1.00 0.00 C ATOM 0 H ALA A 39 1.777 -5.524 8.027 1.00 0.00 H new ATOM 0 HA ALA A 39 1.805 -4.979 10.257 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.439 -4.585 11.266 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.376 -3.993 9.589 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.187 -5.533 9.958 1.00 0.00 H new ATOM 584 N LYS A 40 2.167 -7.171 11.450 1.00 0.00 N ATOM 585 CA LYS A 40 2.282 -8.354 12.354 1.00 0.00 C ATOM 586 C LYS A 40 1.257 -8.240 13.487 1.00 0.00 C ATOM 587 O LYS A 40 1.481 -7.445 14.385 1.00 0.00 O ATOM 588 CB LYS A 40 3.693 -8.404 12.948 1.00 0.00 C ATOM 589 CG LYS A 40 3.869 -9.693 13.754 1.00 0.00 C ATOM 590 CD LYS A 40 5.319 -9.801 14.233 1.00 0.00 C ATOM 591 CE LYS A 40 5.464 -11.010 15.160 1.00 0.00 C ATOM 592 NZ LYS A 40 5.224 -12.260 14.387 1.00 0.00 N ATOM 593 OXT LYS A 40 0.267 -8.951 13.438 1.00 0.00 O ATOM 0 H LYS A 40 3.035 -6.657 11.298 1.00 0.00 H new ATOM 0 HA LYS A 40 2.091 -9.264 11.785 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.435 -8.358 12.151 1.00 0.00 H new ATOM 0 HB3 LYS A 40 3.859 -7.538 13.589 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.191 -9.696 14.608 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.612 -10.556 13.140 1.00 0.00 H new ATOM 0 HD2 LYS A 40 5.988 -9.903 13.379 1.00 0.00 H new ATOM 0 HD3 LYS A 40 5.608 -8.891 14.758 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.461 -11.027 15.599 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.754 -10.937 15.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.549 -13.078 14.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 4.207 -12.357 14.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.748 -12.219 13.490 1.00 0.00 H new TER 607 LYS A 40