USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 235 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 32 TYR OH : rot 180:sc= -0.0343 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.205 K(o=-0.24,f=-1.6!) USER MOD Set 2.1: A 24 THR OG1 : rot -7:sc= 1.33 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.689 K(o=2,f=1.5) USER MOD Single : A 1 THR N :NH3+ 154:sc= 0.244 (180deg=0.0285) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.12 USER MOD Single : A 2 GLN : amide:sc= -2.17! C(o=-2.2!,f=-7.6!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HE2:sc= -0.412 F(o=-0.93,f=-0.41) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0793 K(o=-0.079,f=-0.88) USER MOD Single : A 13 TYR OH : rot 151:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0178 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0106 USER MOD Single : A 21 SER OG : rot 41:sc= 0.0534 USER MOD Single : A 23 THR OG1 : rot -17:sc= 0.439 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0196 F(o=-3.7!,f=-0.02) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.453 2.526 9.541 1.00 0.00 N ATOM 2 CA THR A 1 3.556 3.329 8.759 1.00 0.00 C ATOM 3 C THR A 1 3.956 3.221 7.272 1.00 0.00 C ATOM 4 O THR A 1 5.137 3.019 6.953 1.00 0.00 O ATOM 5 CB THR A 1 3.652 4.778 9.259 1.00 0.00 C ATOM 6 OG1 THR A 1 3.559 4.769 10.698 1.00 0.00 O ATOM 7 CG2 THR A 1 2.517 5.614 8.721 1.00 0.00 C ATOM 0 H1 THR A 1 4.502 2.903 10.509 1.00 0.00 H new ATOM 0 H2 THR A 1 4.107 1.546 9.569 1.00 0.00 H new ATOM 0 H3 THR A 1 5.401 2.547 9.113 1.00 0.00 H new ATOM 0 HA THR A 1 2.526 2.987 8.860 1.00 0.00 H new ATOM 0 HB THR A 1 4.597 5.203 8.920 1.00 0.00 H new ATOM 0 HG1 THR A 1 3.620 5.687 11.036 1.00 0.00 H new ATOM 0 HG21 THR A 1 2.610 6.635 9.091 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.553 5.618 7.632 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.567 5.194 9.051 1.00 0.00 H new ATOM 17 N GLN A 2 2.989 3.299 6.385 1.00 0.00 N ATOM 18 CA GLN A 2 3.249 3.192 4.980 1.00 0.00 C ATOM 19 C GLN A 2 3.346 4.565 4.350 1.00 0.00 C ATOM 20 O GLN A 2 2.410 5.369 4.426 1.00 0.00 O ATOM 21 CB GLN A 2 2.183 2.335 4.300 1.00 0.00 C ATOM 22 CG GLN A 2 2.477 1.921 2.850 1.00 0.00 C ATOM 23 CD GLN A 2 3.829 1.220 2.667 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.812 1.539 3.317 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.862 0.216 1.857 1.00 0.00 N ATOM 0 H GLN A 2 2.007 3.438 6.623 1.00 0.00 H new ATOM 0 HA GLN A 2 4.210 2.696 4.840 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.038 1.432 4.893 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.240 2.882 4.317 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.685 1.257 2.504 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.450 2.808 2.216 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.031 -0.035 1.322 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.720 -0.326 1.751 1.00 0.00 H new ATOM 34 N SER A 3 4.496 4.835 3.785 1.00 0.00 N ATOM 35 CA SER A 3 4.788 6.095 3.152 1.00 0.00 C ATOM 36 C SER A 3 3.988 6.305 1.849 1.00 0.00 C ATOM 37 O SER A 3 3.244 5.414 1.388 1.00 0.00 O ATOM 38 CB SER A 3 6.300 6.215 2.889 1.00 0.00 C ATOM 39 OG SER A 3 6.800 5.326 1.825 1.00 0.00 O ATOM 0 H SER A 3 5.270 4.172 3.752 1.00 0.00 H new ATOM 0 HA SER A 3 4.477 6.883 3.838 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.531 7.247 2.623 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.837 5.996 3.812 1.00 0.00 H new ATOM 0 HG SER A 3 7.765 5.459 1.714 1.00 0.00 H new ATOM 44 N HIS A 4 4.178 7.466 1.244 1.00 0.00 N ATOM 45 CA HIS A 4 3.468 7.855 0.049 1.00 0.00 C ATOM 46 C HIS A 4 3.912 6.965 -1.112 1.00 0.00 C ATOM 47 O HIS A 4 5.099 6.700 -1.267 1.00 0.00 O ATOM 48 CB HIS A 4 3.759 9.339 -0.252 1.00 0.00 C ATOM 49 CG HIS A 4 2.775 10.022 -1.151 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.492 9.731 -1.431 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 3.035 11.208 -1.786 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 1.001 10.730 -2.203 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 1.948 11.614 -2.407 1.00 0.00 N flip ATOM 0 H HIS A 4 4.838 8.169 1.577 1.00 0.00 H new ATOM 0 HA HIS A 4 2.394 7.732 0.189 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.799 9.882 0.692 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.748 9.412 -0.704 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.980 8.906 -1.118 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.982 11.727 -1.778 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.006 10.789 -2.588 1.00 0.00 H new ATOM 62 N TYR A 5 2.936 6.478 -1.876 1.00 0.00 N ATOM 63 CA TYR A 5 3.130 5.593 -3.051 1.00 0.00 C ATOM 64 C TYR A 5 3.386 4.145 -2.675 1.00 0.00 C ATOM 65 O TYR A 5 3.522 3.284 -3.549 1.00 0.00 O ATOM 66 CB TYR A 5 4.191 6.098 -4.049 1.00 0.00 C ATOM 67 CG TYR A 5 3.847 7.416 -4.675 1.00 0.00 C ATOM 68 CD1 TYR A 5 4.435 8.580 -4.229 1.00 0.00 C ATOM 69 CD2 TYR A 5 2.923 7.498 -5.705 1.00 0.00 C ATOM 70 CE1 TYR A 5 4.116 9.789 -4.782 1.00 0.00 C ATOM 71 CE2 TYR A 5 2.600 8.712 -6.271 1.00 0.00 C ATOM 72 CZ TYR A 5 3.201 9.855 -5.802 1.00 0.00 C ATOM 73 OH TYR A 5 2.883 11.075 -6.352 1.00 0.00 O ATOM 0 H TYR A 5 1.954 6.688 -1.699 1.00 0.00 H new ATOM 0 HA TYR A 5 2.172 5.633 -3.569 1.00 0.00 H new ATOM 0 HB2 TYR A 5 5.148 6.188 -3.535 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.321 5.355 -4.835 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.160 8.536 -3.429 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.450 6.598 -6.069 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.584 10.691 -4.416 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.881 8.765 -7.075 1.00 0.00 H new ATOM 0 HH TYR A 5 2.221 10.950 -7.064 1.00 0.00 H new ATOM 83 N GLY A 6 3.406 3.862 -1.401 1.00 0.00 N ATOM 84 CA GLY A 6 3.594 2.511 -0.976 1.00 0.00 C ATOM 85 C GLY A 6 2.301 1.743 -1.035 1.00 0.00 C ATOM 86 O GLY A 6 1.211 2.338 -0.907 1.00 0.00 O ATOM 0 H GLY A 6 3.295 4.543 -0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.338 2.027 -1.609 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.984 2.497 0.042 1.00 0.00 H new ATOM 90 N GLN A 7 2.393 0.455 -1.259 1.00 0.00 N ATOM 91 CA GLN A 7 1.237 -0.389 -1.260 1.00 0.00 C ATOM 92 C GLN A 7 0.893 -0.661 0.185 1.00 0.00 C ATOM 93 O GLN A 7 1.691 -1.249 0.890 1.00 0.00 O ATOM 94 CB GLN A 7 1.528 -1.701 -2.006 1.00 0.00 C ATOM 95 CG GLN A 7 0.320 -2.622 -2.180 1.00 0.00 C ATOM 96 CD GLN A 7 0.669 -3.886 -2.958 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.561 -3.885 -3.793 1.00 0.00 O ATOM 98 NE2 GLN A 7 -0.054 -4.943 -2.730 1.00 0.00 N ATOM 0 H GLN A 7 3.271 -0.031 -1.444 1.00 0.00 H new ATOM 0 HA GLN A 7 0.404 0.092 -1.772 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.929 -1.461 -2.991 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.306 -2.243 -1.468 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.070 -2.896 -1.200 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.473 -2.084 -2.700 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.792 -4.914 -2.026 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.117 -5.801 -3.255 1.00 0.00 H new ATOM 107 N CYS A 8 -0.249 -0.188 0.636 1.00 0.00 N ATOM 108 CA CYS A 8 -0.606 -0.348 2.030 1.00 0.00 C ATOM 109 C CYS A 8 -0.955 -1.790 2.301 1.00 0.00 C ATOM 110 O CYS A 8 -0.498 -2.373 3.254 1.00 0.00 O ATOM 111 CB CYS A 8 -1.769 0.580 2.452 1.00 0.00 C ATOM 112 SG CYS A 8 -3.437 0.088 1.850 1.00 0.00 S ATOM 0 H CYS A 8 -0.938 0.304 0.067 1.00 0.00 H new ATOM 0 HA CYS A 8 0.258 -0.060 2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.795 0.628 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.555 1.587 2.093 1.00 0.00 H new ATOM 117 N GLY A 9 -1.718 -2.387 1.417 1.00 0.00 N ATOM 118 CA GLY A 9 -2.110 -3.720 1.643 1.00 0.00 C ATOM 119 C GLY A 9 -3.362 -4.102 0.932 1.00 0.00 C ATOM 120 O GLY A 9 -4.455 -3.649 1.276 1.00 0.00 O ATOM 0 H GLY A 9 -2.065 -1.964 0.556 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.306 -4.385 1.328 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.249 -3.873 2.713 1.00 0.00 H new ATOM 124 N GLY A 10 -3.194 -4.888 -0.078 1.00 0.00 N ATOM 125 CA GLY A 10 -4.292 -5.467 -0.770 1.00 0.00 C ATOM 126 C GLY A 10 -4.470 -6.872 -0.275 1.00 0.00 C ATOM 127 O GLY A 10 -3.948 -7.215 0.795 1.00 0.00 O ATOM 0 H GLY A 10 -2.280 -5.148 -0.449 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.198 -4.886 -0.599 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.109 -5.463 -1.845 1.00 0.00 H new ATOM 131 N ILE A 11 -5.165 -7.684 -1.024 1.00 0.00 N ATOM 132 CA ILE A 11 -5.357 -9.088 -0.671 1.00 0.00 C ATOM 133 C ILE A 11 -3.998 -9.814 -0.538 1.00 0.00 C ATOM 134 O ILE A 11 -3.245 -9.906 -1.506 1.00 0.00 O ATOM 135 CB ILE A 11 -6.203 -9.814 -1.751 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.578 -9.162 -1.898 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.345 -11.293 -1.421 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.423 -9.751 -3.008 1.00 0.00 C ATOM 0 H ILE A 11 -5.617 -7.405 -1.895 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.879 -9.115 0.285 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.681 -9.724 -2.703 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.117 -9.258 -0.955 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.445 -8.096 -2.083 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.942 -11.782 -2.191 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.358 -11.753 -1.380 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.838 -11.405 -0.455 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.382 -9.235 -3.048 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.907 -9.631 -3.961 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.589 -10.811 -2.816 1.00 0.00 H new ATOM 150 N GLY A 12 -3.667 -10.245 0.664 1.00 0.00 N ATOM 151 CA GLY A 12 -2.475 -11.053 0.854 1.00 0.00 C ATOM 152 C GLY A 12 -1.245 -10.246 1.213 1.00 0.00 C ATOM 153 O GLY A 12 -0.154 -10.795 1.350 1.00 0.00 O ATOM 0 H GLY A 12 -4.197 -10.053 1.514 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.663 -11.783 1.642 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.277 -11.614 -0.060 1.00 0.00 H new ATOM 157 N TYR A 13 -1.407 -8.961 1.367 1.00 0.00 N ATOM 158 CA TYR A 13 -0.308 -8.108 1.730 1.00 0.00 C ATOM 159 C TYR A 13 -0.394 -7.847 3.230 1.00 0.00 C ATOM 160 O TYR A 13 -1.355 -7.246 3.708 1.00 0.00 O ATOM 161 CB TYR A 13 -0.362 -6.802 0.922 1.00 0.00 C ATOM 162 CG TYR A 13 0.822 -5.858 1.116 1.00 0.00 C ATOM 163 CD1 TYR A 13 1.841 -5.789 0.176 1.00 0.00 C ATOM 164 CD2 TYR A 13 0.915 -5.043 2.230 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.912 -4.931 0.347 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.972 -4.186 2.411 1.00 0.00 C ATOM 167 CZ TYR A 13 2.975 -4.132 1.464 1.00 0.00 C ATOM 168 OH TYR A 13 4.053 -3.290 1.640 1.00 0.00 O ATOM 0 H TYR A 13 -2.297 -8.478 1.246 1.00 0.00 H new ATOM 0 HA TYR A 13 0.645 -8.584 1.501 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.434 -7.053 -0.136 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.276 -6.269 1.186 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.797 -6.415 -0.703 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.136 -5.082 2.977 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.696 -4.889 -0.394 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.019 -3.558 3.289 1.00 0.00 H new ATOM 0 HH TYR A 13 3.774 -2.504 2.155 1.00 0.00 H new ATOM 178 N SER A 14 0.590 -8.314 3.951 1.00 0.00 N ATOM 179 CA SER A 14 0.613 -8.231 5.400 1.00 0.00 C ATOM 180 C SER A 14 1.657 -7.224 5.920 1.00 0.00 C ATOM 181 O SER A 14 2.125 -7.322 7.064 1.00 0.00 O ATOM 182 CB SER A 14 0.901 -9.632 5.930 1.00 0.00 C ATOM 183 OG SER A 14 1.975 -10.242 5.200 1.00 0.00 O ATOM 0 H SER A 14 1.411 -8.769 3.551 1.00 0.00 H new ATOM 0 HA SER A 14 -0.351 -7.866 5.755 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.158 -9.580 6.988 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.005 -10.247 5.850 1.00 0.00 H new ATOM 0 HG SER A 14 2.145 -11.139 5.557 1.00 0.00 H new ATOM 189 N GLY A 15 1.995 -6.255 5.103 1.00 0.00 N ATOM 190 CA GLY A 15 2.989 -5.270 5.487 1.00 0.00 C ATOM 191 C GLY A 15 2.368 -4.045 6.150 1.00 0.00 C ATOM 192 O GLY A 15 1.294 -4.154 6.753 1.00 0.00 O ATOM 0 H GLY A 15 1.601 -6.124 4.171 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.704 -5.727 6.171 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.547 -4.958 4.604 1.00 0.00 H new ATOM 196 N PRO A 16 3.019 -2.868 6.066 1.00 0.00 N ATOM 197 CA PRO A 16 2.492 -1.636 6.660 1.00 0.00 C ATOM 198 C PRO A 16 1.234 -1.149 5.928 1.00 0.00 C ATOM 199 O PRO A 16 1.301 -0.667 4.803 1.00 0.00 O ATOM 200 CB PRO A 16 3.646 -0.631 6.517 1.00 0.00 C ATOM 201 CG PRO A 16 4.488 -1.156 5.398 1.00 0.00 C ATOM 202 CD PRO A 16 4.314 -2.649 5.390 1.00 0.00 C ATOM 0 HA PRO A 16 2.183 -1.775 7.696 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.272 0.368 6.293 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.220 -0.557 7.440 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.178 -0.725 4.446 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.535 -0.889 5.543 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.304 -3.043 4.374 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.127 -3.147 5.917 1.00 0.00 H new ATOM 210 N THR A 17 0.105 -1.298 6.576 1.00 0.00 N ATOM 211 CA THR A 17 -1.168 -0.998 5.981 1.00 0.00 C ATOM 212 C THR A 17 -1.660 0.416 6.309 1.00 0.00 C ATOM 213 O THR A 17 -2.404 1.019 5.524 1.00 0.00 O ATOM 214 CB THR A 17 -2.214 -2.069 6.383 1.00 0.00 C ATOM 215 OG1 THR A 17 -2.190 -2.268 7.811 1.00 0.00 O ATOM 216 CG2 THR A 17 -1.913 -3.399 5.698 1.00 0.00 C ATOM 0 H THR A 17 0.046 -1.633 7.538 1.00 0.00 H new ATOM 0 HA THR A 17 -1.034 -1.026 4.900 1.00 0.00 H new ATOM 0 HB THR A 17 -3.197 -1.717 6.071 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.854 -2.945 8.058 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.659 -4.137 5.993 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.942 -3.266 4.617 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.923 -3.745 5.994 1.00 0.00 H new ATOM 224 N VAL A 18 -1.254 0.946 7.443 1.00 0.00 N ATOM 225 CA VAL A 18 -1.655 2.289 7.825 1.00 0.00 C ATOM 226 C VAL A 18 -0.747 3.289 7.147 1.00 0.00 C ATOM 227 O VAL A 18 0.474 3.251 7.330 1.00 0.00 O ATOM 228 CB VAL A 18 -1.636 2.498 9.368 1.00 0.00 C ATOM 229 CG1 VAL A 18 -2.048 3.925 9.738 1.00 0.00 C ATOM 230 CG2 VAL A 18 -2.557 1.499 10.048 1.00 0.00 C ATOM 0 H VAL A 18 -0.650 0.473 8.115 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.685 2.438 7.501 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.615 2.336 9.715 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.025 4.041 10.822 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.356 4.633 9.283 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.057 4.119 9.373 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.533 1.657 11.126 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.575 1.636 9.684 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.224 0.486 9.823 1.00 0.00 H new ATOM 240 N CYS A 19 -1.330 4.162 6.371 1.00 0.00 N ATOM 241 CA CYS A 19 -0.582 5.138 5.614 1.00 0.00 C ATOM 242 C CYS A 19 -0.188 6.306 6.497 1.00 0.00 C ATOM 243 O CYS A 19 -0.757 6.502 7.580 1.00 0.00 O ATOM 244 CB CYS A 19 -1.406 5.631 4.432 1.00 0.00 C ATOM 245 SG CYS A 19 -2.043 4.298 3.363 1.00 0.00 S ATOM 0 H CYS A 19 -2.340 4.219 6.243 1.00 0.00 H new ATOM 0 HA CYS A 19 0.325 4.664 5.239 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.247 6.215 4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.794 6.303 3.831 1.00 0.00 H new ATOM 250 N ALA A 20 0.792 7.058 6.054 1.00 0.00 N ATOM 251 CA ALA A 20 1.281 8.203 6.789 1.00 0.00 C ATOM 252 C ALA A 20 0.285 9.347 6.751 1.00 0.00 C ATOM 253 O ALA A 20 -0.637 9.369 5.908 1.00 0.00 O ATOM 254 CB ALA A 20 2.627 8.649 6.240 1.00 0.00 C ATOM 0 H ALA A 20 1.275 6.893 5.171 1.00 0.00 H new ATOM 0 HA ALA A 20 1.408 7.906 7.830 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.982 9.512 6.804 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.346 7.835 6.332 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.520 8.921 5.190 1.00 0.00 H new ATOM 260 N SER A 21 0.459 10.278 7.654 1.00 0.00 N ATOM 261 CA SER A 21 -0.362 11.442 7.736 1.00 0.00 C ATOM 262 C SER A 21 -0.251 12.247 6.440 1.00 0.00 C ATOM 263 O SER A 21 0.857 12.608 6.012 1.00 0.00 O ATOM 264 CB SER A 21 0.077 12.254 8.957 1.00 0.00 C ATOM 265 OG SER A 21 1.504 12.390 8.993 1.00 0.00 O ATOM 0 H SER A 21 1.191 10.240 8.363 1.00 0.00 H new ATOM 0 HA SER A 21 -1.411 11.172 7.856 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.386 13.240 8.929 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.269 11.765 9.868 1.00 0.00 H new ATOM 0 HG SER A 21 1.840 12.555 8.087 1.00 0.00 H new ATOM 271 N GLY A 22 -1.371 12.475 5.805 1.00 0.00 N ATOM 272 CA GLY A 22 -1.379 13.192 4.562 1.00 0.00 C ATOM 273 C GLY A 22 -1.536 12.270 3.378 1.00 0.00 C ATOM 274 O GLY A 22 -1.514 12.718 2.235 1.00 0.00 O ATOM 0 H GLY A 22 -2.289 12.173 6.131 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.193 13.917 4.567 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.451 13.755 4.462 1.00 0.00 H new ATOM 278 N THR A 23 -1.672 10.976 3.631 1.00 0.00 N ATOM 279 CA THR A 23 -1.853 10.019 2.558 1.00 0.00 C ATOM 280 C THR A 23 -3.013 9.082 2.870 1.00 0.00 C ATOM 281 O THR A 23 -3.259 8.746 4.039 1.00 0.00 O ATOM 282 CB THR A 23 -0.564 9.186 2.280 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.176 8.448 3.438 1.00 0.00 O ATOM 284 CG2 THR A 23 0.592 10.077 1.869 1.00 0.00 C ATOM 0 H THR A 23 -1.660 10.570 4.567 1.00 0.00 H new ATOM 0 HA THR A 23 -2.076 10.592 1.658 1.00 0.00 H new ATOM 0 HB THR A 23 -0.800 8.501 1.466 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.628 8.815 4.226 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.475 9.465 1.683 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.328 10.619 0.961 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.805 10.788 2.667 1.00 0.00 H new ATOM 292 N THR A 24 -3.722 8.681 1.850 1.00 0.00 N ATOM 293 CA THR A 24 -4.842 7.788 1.993 1.00 0.00 C ATOM 294 C THR A 24 -4.644 6.577 1.087 1.00 0.00 C ATOM 295 O THR A 24 -4.285 6.738 -0.074 1.00 0.00 O ATOM 296 CB THR A 24 -6.160 8.514 1.629 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.024 9.184 0.346 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.547 9.530 2.696 1.00 0.00 C ATOM 0 H THR A 24 -3.538 8.967 0.888 1.00 0.00 H new ATOM 0 HA THR A 24 -4.905 7.458 3.030 1.00 0.00 H new ATOM 0 HB THR A 24 -6.948 7.763 1.569 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.093 9.130 0.046 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.477 10.022 2.410 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.685 9.021 3.650 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.757 10.275 2.793 1.00 0.00 H new ATOM 306 N CYS A 25 -4.838 5.386 1.596 1.00 0.00 N ATOM 307 CA CYS A 25 -4.646 4.208 0.776 1.00 0.00 C ATOM 308 C CYS A 25 -5.799 4.030 -0.176 1.00 0.00 C ATOM 309 O CYS A 25 -6.946 3.849 0.237 1.00 0.00 O ATOM 310 CB CYS A 25 -4.437 2.940 1.593 1.00 0.00 C ATOM 311 SG CYS A 25 -3.977 1.524 0.551 1.00 0.00 S ATOM 0 H CYS A 25 -5.124 5.204 2.558 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.730 4.373 0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.657 3.112 2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.351 2.706 2.139 1.00 0.00 H new ATOM 316 N GLN A 26 -5.498 4.133 -1.433 1.00 0.00 N ATOM 317 CA GLN A 26 -6.455 3.993 -2.466 1.00 0.00 C ATOM 318 C GLN A 26 -6.350 2.617 -3.069 1.00 0.00 C ATOM 319 O GLN A 26 -5.269 2.197 -3.530 1.00 0.00 O ATOM 320 CB GLN A 26 -6.219 5.063 -3.523 1.00 0.00 C ATOM 321 CG GLN A 26 -6.271 6.468 -2.949 1.00 0.00 C ATOM 322 CD GLN A 26 -7.612 6.787 -2.322 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.659 6.290 -2.752 1.00 0.00 O ATOM 324 NE2 GLN A 26 -7.602 7.577 -1.289 1.00 0.00 N ATOM 0 H GLN A 26 -4.554 4.322 -1.769 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.459 4.118 -2.060 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.247 4.900 -3.990 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.970 4.966 -4.307 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.487 6.581 -2.200 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.062 7.188 -3.740 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.722 7.972 -0.957 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.474 7.802 -0.810 1.00 0.00 H new ATOM 333 N VAL A 27 -7.436 1.905 -3.035 1.00 0.00 N ATOM 334 CA VAL A 27 -7.507 0.591 -3.600 1.00 0.00 C ATOM 335 C VAL A 27 -7.619 0.730 -5.108 1.00 0.00 C ATOM 336 O VAL A 27 -8.682 1.058 -5.643 1.00 0.00 O ATOM 337 CB VAL A 27 -8.713 -0.212 -3.042 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.753 -1.614 -3.636 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.649 -0.282 -1.526 1.00 0.00 C ATOM 0 H VAL A 27 -8.307 2.223 -2.610 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.607 0.038 -3.331 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.628 0.307 -3.329 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.606 -2.157 -3.230 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.848 -1.547 -4.720 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.834 -2.142 -3.384 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.502 -0.848 -1.152 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.725 -0.775 -1.223 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.674 0.727 -1.114 1.00 0.00 H new ATOM 349 N LEU A 28 -6.520 0.548 -5.774 1.00 0.00 N ATOM 350 CA LEU A 28 -6.463 0.697 -7.205 1.00 0.00 C ATOM 351 C LEU A 28 -6.870 -0.604 -7.862 1.00 0.00 C ATOM 352 O LEU A 28 -7.581 -0.621 -8.852 1.00 0.00 O ATOM 353 CB LEU A 28 -5.046 1.111 -7.631 1.00 0.00 C ATOM 354 CG LEU A 28 -4.520 2.433 -7.030 1.00 0.00 C ATOM 355 CD1 LEU A 28 -3.085 2.677 -7.437 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.375 3.602 -7.464 1.00 0.00 C ATOM 0 H LEU A 28 -5.632 0.291 -5.344 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.154 1.478 -7.523 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.357 0.311 -7.359 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.024 1.194 -8.718 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.570 2.343 -5.945 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.738 3.614 -7.001 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.461 1.857 -7.080 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.020 2.736 -8.523 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.984 4.521 -7.027 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.359 3.681 -8.551 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.400 3.448 -7.127 1.00 0.00 H new ATOM 368 N ASN A 29 -6.397 -1.687 -7.297 1.00 0.00 N ATOM 369 CA ASN A 29 -6.705 -3.041 -7.749 1.00 0.00 C ATOM 370 C ASN A 29 -7.060 -3.793 -6.480 1.00 0.00 C ATOM 371 O ASN A 29 -6.721 -3.310 -5.407 1.00 0.00 O ATOM 372 CB ASN A 29 -5.479 -3.765 -8.417 1.00 0.00 C ATOM 373 CG ASN A 29 -4.867 -3.127 -9.687 1.00 0.00 C ATOM 374 OD1 ASN A 29 -4.822 -1.830 -9.767 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 -4.394 -3.832 -10.568 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.772 -1.662 -6.491 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.494 -3.011 -8.501 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.690 -3.845 -7.669 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.786 -4.781 -8.667 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.439 -4.848 -10.487 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.955 -3.404 -11.383 1.00 0.00 H new ATOM 382 N PRO A 30 -7.713 -4.970 -6.539 1.00 0.00 N ATOM 383 CA PRO A 30 -8.064 -5.728 -5.322 1.00 0.00 C ATOM 384 C PRO A 30 -6.824 -6.083 -4.484 1.00 0.00 C ATOM 385 O PRO A 30 -6.878 -6.146 -3.246 1.00 0.00 O ATOM 386 CB PRO A 30 -8.723 -6.998 -5.869 1.00 0.00 C ATOM 387 CG PRO A 30 -9.216 -6.606 -7.215 1.00 0.00 C ATOM 388 CD PRO A 30 -8.200 -5.649 -7.756 1.00 0.00 C ATOM 0 HA PRO A 30 -8.708 -5.155 -4.654 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.011 -7.821 -5.930 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -9.539 -7.330 -5.228 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -9.318 -7.476 -7.863 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.199 -6.139 -7.151 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -7.396 -6.166 -8.281 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.642 -4.946 -8.463 1.00 0.00 H new ATOM 396 N TYR A 31 -5.709 -6.311 -5.151 1.00 0.00 N ATOM 397 CA TYR A 31 -4.486 -6.615 -4.442 1.00 0.00 C ATOM 398 C TYR A 31 -3.600 -5.375 -4.342 1.00 0.00 C ATOM 399 O TYR A 31 -2.820 -5.240 -3.409 1.00 0.00 O ATOM 400 CB TYR A 31 -3.706 -7.722 -5.178 1.00 0.00 C ATOM 401 CG TYR A 31 -4.340 -9.111 -5.170 1.00 0.00 C ATOM 402 CD1 TYR A 31 -5.548 -9.374 -5.809 1.00 0.00 C ATOM 403 CD2 TYR A 31 -3.703 -10.162 -4.535 1.00 0.00 C ATOM 404 CE1 TYR A 31 -6.096 -10.645 -5.806 1.00 0.00 C ATOM 405 CE2 TYR A 31 -4.241 -11.430 -4.526 1.00 0.00 C ATOM 406 CZ TYR A 31 -5.437 -11.667 -5.159 1.00 0.00 C ATOM 407 OH TYR A 31 -5.969 -12.937 -5.147 1.00 0.00 O ATOM 0 H TYR A 31 -5.626 -6.292 -6.167 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.753 -6.952 -3.440 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.569 -7.414 -6.214 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.713 -7.796 -4.733 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.066 -8.573 -6.316 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.762 -9.984 -4.035 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.034 -10.834 -6.307 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.725 -12.235 -4.023 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.375 -13.536 -4.648 1.00 0.00 H new ATOM 417 N TYR A 32 -3.735 -4.459 -5.281 1.00 0.00 N ATOM 418 CA TYR A 32 -2.911 -3.268 -5.256 1.00 0.00 C ATOM 419 C TYR A 32 -3.627 -2.096 -4.596 1.00 0.00 C ATOM 420 O TYR A 32 -4.599 -1.566 -5.130 1.00 0.00 O ATOM 421 CB TYR A 32 -2.413 -2.909 -6.650 1.00 0.00 C ATOM 422 CG TYR A 32 -1.333 -1.855 -6.660 1.00 0.00 C ATOM 423 CD1 TYR A 32 -1.520 -0.643 -7.300 1.00 0.00 C ATOM 424 CD2 TYR A 32 -0.119 -2.084 -6.026 1.00 0.00 C ATOM 425 CE1 TYR A 32 -0.522 0.311 -7.313 1.00 0.00 C ATOM 426 CE2 TYR A 32 0.878 -1.135 -6.027 1.00 0.00 C ATOM 427 CZ TYR A 32 0.675 0.057 -6.673 1.00 0.00 C ATOM 428 OH TYR A 32 1.678 0.990 -6.695 1.00 0.00 O ATOM 0 H TYR A 32 -4.395 -4.514 -6.057 1.00 0.00 H new ATOM 0 HA TYR A 32 -2.038 -3.492 -4.643 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.033 -3.809 -7.133 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.255 -2.558 -7.247 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.458 -0.441 -7.796 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.046 -3.025 -5.522 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.677 1.251 -7.821 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.813 -1.328 -5.523 1.00 0.00 H new ATOM 0 HH TYR A 32 2.450 0.652 -6.196 1.00 0.00 H new ATOM 438 N SER A 33 -3.132 -1.669 -3.491 1.00 0.00 N ATOM 439 CA SER A 33 -3.691 -0.554 -2.785 1.00 0.00 C ATOM 440 C SER A 33 -2.540 0.375 -2.416 1.00 0.00 C ATOM 441 O SER A 33 -1.629 -0.042 -1.738 1.00 0.00 O ATOM 442 CB SER A 33 -4.425 -1.081 -1.550 1.00 0.00 C ATOM 443 OG SER A 33 -5.385 -2.063 -1.926 1.00 0.00 O ATOM 0 H SER A 33 -2.317 -2.083 -3.039 1.00 0.00 H new ATOM 0 HA SER A 33 -4.411 0.001 -3.387 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.709 -1.512 -0.850 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.920 -0.258 -1.034 1.00 0.00 H new ATOM 0 HG SER A 33 -5.846 -2.393 -1.127 1.00 0.00 H new ATOM 449 N GLN A 34 -2.573 1.598 -2.889 1.00 0.00 N ATOM 450 CA GLN A 34 -1.448 2.524 -2.739 1.00 0.00 C ATOM 451 C GLN A 34 -1.825 3.769 -1.931 1.00 0.00 C ATOM 452 O GLN A 34 -2.887 4.342 -2.132 1.00 0.00 O ATOM 453 CB GLN A 34 -0.905 2.894 -4.140 1.00 0.00 C ATOM 454 CG GLN A 34 0.088 4.049 -4.174 1.00 0.00 C ATOM 455 CD GLN A 34 0.694 4.266 -5.551 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.147 4.974 -6.376 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.862 3.725 -5.779 1.00 0.00 N ATOM 0 H GLN A 34 -3.372 1.989 -3.389 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.662 2.027 -2.170 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.427 2.014 -4.569 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.749 3.144 -4.783 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.414 4.963 -3.855 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.886 3.857 -3.457 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.298 3.136 -5.070 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.337 3.892 -6.666 1.00 0.00 H new ATOM 466 N CYS A 35 -0.963 4.154 -1.002 1.00 0.00 N ATOM 467 CA CYS A 35 -1.177 5.345 -0.191 1.00 0.00 C ATOM 468 C CYS A 35 -0.903 6.598 -1.000 1.00 0.00 C ATOM 469 O CYS A 35 0.248 6.880 -1.370 1.00 0.00 O ATOM 470 CB CYS A 35 -0.306 5.328 1.066 1.00 0.00 C ATOM 471 SG CYS A 35 -0.515 3.842 2.103 1.00 0.00 S ATOM 0 H CYS A 35 -0.100 3.654 -0.789 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.221 5.348 0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.740 5.406 0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.535 6.210 1.665 1.00 0.00 H new ATOM 476 N LEU A 36 -1.951 7.315 -1.289 1.00 0.00 N ATOM 477 CA LEU A 36 -1.903 8.524 -2.044 1.00 0.00 C ATOM 478 C LEU A 36 -2.356 9.657 -1.159 1.00 0.00 C ATOM 479 O LEU A 36 -1.524 10.492 -0.813 1.00 0.00 O ATOM 480 CB LEU A 36 -2.780 8.412 -3.290 1.00 0.00 C ATOM 481 CG LEU A 36 -2.347 7.358 -4.316 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.370 7.251 -5.430 1.00 0.00 C ATOM 483 CD2 LEU A 36 -0.982 7.704 -4.892 1.00 0.00 C ATOM 484 OXT LEU A 36 -3.536 9.659 -0.720 1.00 0.00 O ATOM 0 H LEU A 36 -2.893 7.061 -0.993 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.884 8.714 -2.382 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.799 8.189 -2.975 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.804 9.384 -3.783 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.279 6.395 -3.809 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.047 6.499 -6.149 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.334 6.963 -5.012 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.465 8.215 -5.931 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.691 6.945 -5.618 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.030 8.676 -5.382 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.246 7.739 -4.089 1.00 0.00 H new