USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 226 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 30:sc= 0.878 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.92! C(o=-0.042!,f=-3.2!) USER MOD Set 2.1: A 24 THR OG1 : rot -4:sc= 1.17 USER MOD Set 2.2: A 26 GLN : amide:sc= -2.25! K(o=-1.1!,f=0.017) USER MOD Set 3.1: A 2 GLN : amide:sc= -2.29! K(o=-2.7!,f=-1) USER MOD Set 3.2: A 13 TYR OH : rot -111:sc= -0.441 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.97 K(o=-0.97,f=0.079) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.993 K(o=0.99,f=-1.2) USER MOD Single : A 14 SER OG : rot 25:sc= 0.0238 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.057 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -9:sc= 1.16 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 154:sc= 0.0518 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -4.894 -5.163 3.990 1.00 0.00 N ATOM 18 CA GLN A 2 -5.016 -3.765 4.347 1.00 0.00 C ATOM 19 C GLN A 2 -6.073 -3.041 3.499 1.00 0.00 C ATOM 20 O GLN A 2 -6.414 -3.476 2.387 1.00 0.00 O ATOM 21 CB GLN A 2 -3.676 -3.075 4.218 1.00 0.00 C ATOM 22 CG GLN A 2 -3.565 -1.791 5.034 1.00 0.00 C ATOM 23 CD GLN A 2 -2.272 -1.067 4.815 1.00 0.00 C ATOM 24 OE1 GLN A 2 -1.739 -0.418 5.725 1.00 0.00 O ATOM 25 NE2 GLN A 2 -1.778 -1.112 3.620 1.00 0.00 N ATOM 0 HA GLN A 2 -5.347 -3.720 5.385 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.891 -3.763 4.532 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.496 -2.844 3.168 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.393 -1.131 4.776 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.666 -2.030 6.093 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.245 -1.657 2.895 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -0.922 -0.602 3.403 1.00 0.00 H new ATOM 34 N SER A 3 -6.559 -1.946 4.042 1.00 0.00 N ATOM 35 CA SER A 3 -7.585 -1.117 3.463 1.00 0.00 C ATOM 36 C SER A 3 -7.075 -0.253 2.286 1.00 0.00 C ATOM 37 O SER A 3 -5.858 -0.068 2.080 1.00 0.00 O ATOM 38 CB SER A 3 -8.060 -0.185 4.560 1.00 0.00 C ATOM 39 OG SER A 3 -8.358 -0.910 5.744 1.00 0.00 O ATOM 0 H SER A 3 -6.231 -1.596 4.942 1.00 0.00 H new ATOM 0 HA SER A 3 -8.371 -1.762 3.070 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.292 0.560 4.768 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.946 0.355 4.226 1.00 0.00 H new ATOM 0 HG SER A 3 -8.661 -0.290 6.440 1.00 0.00 H new ATOM 45 N HIS A 4 -8.033 0.286 1.552 1.00 0.00 N ATOM 46 CA HIS A 4 -7.822 1.225 0.465 1.00 0.00 C ATOM 47 C HIS A 4 -7.209 2.501 1.065 1.00 0.00 C ATOM 48 O HIS A 4 -7.585 2.899 2.163 1.00 0.00 O ATOM 49 CB HIS A 4 -9.206 1.523 -0.168 1.00 0.00 C ATOM 50 CG HIS A 4 -9.229 2.369 -1.422 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.251 3.241 -1.709 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.410 2.404 -2.495 1.00 0.00 C ATOM 53 CE1 HIS A 4 -10.065 3.768 -2.899 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.955 3.280 -3.393 1.00 0.00 N ATOM 0 H HIS A 4 -9.019 0.072 1.704 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.153 0.832 -0.300 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.685 0.571 -0.395 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.821 2.018 0.584 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.495 1.844 -2.621 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.715 4.480 -3.385 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.559 3.516 -4.303 1.00 0.00 H new ATOM 63 N TYR A 5 -6.241 3.091 0.364 1.00 0.00 N ATOM 64 CA TYR A 5 -5.525 4.317 0.795 1.00 0.00 C ATOM 65 C TYR A 5 -4.495 4.071 1.899 1.00 0.00 C ATOM 66 O TYR A 5 -3.921 5.014 2.436 1.00 0.00 O ATOM 67 CB TYR A 5 -6.458 5.483 1.176 1.00 0.00 C ATOM 68 CG TYR A 5 -7.192 6.122 0.025 1.00 0.00 C ATOM 69 CD1 TYR A 5 -8.540 5.908 -0.166 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.529 6.950 -0.868 1.00 0.00 C ATOM 71 CE1 TYR A 5 -9.212 6.495 -1.213 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.191 7.540 -1.919 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.533 7.309 -2.088 1.00 0.00 C ATOM 74 OH TYR A 5 -9.202 7.887 -3.136 1.00 0.00 O ATOM 0 H TYR A 5 -5.919 2.734 -0.535 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.979 4.621 -0.098 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.191 5.120 1.896 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.868 6.249 1.680 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.078 5.268 0.518 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.473 7.135 -0.736 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.269 6.317 -1.347 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.659 8.181 -2.606 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.580 8.434 -3.660 1.00 0.00 H new ATOM 84 N GLY A 6 -4.247 2.831 2.223 1.00 0.00 N ATOM 85 CA GLY A 6 -3.231 2.548 3.199 1.00 0.00 C ATOM 86 C GLY A 6 -1.921 2.241 2.532 1.00 0.00 C ATOM 87 O GLY A 6 -1.911 1.821 1.360 1.00 0.00 O ATOM 0 H GLY A 6 -4.723 2.016 1.835 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.113 3.402 3.866 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.538 1.703 3.815 1.00 0.00 H new ATOM 91 N GLN A 7 -0.824 2.465 3.242 1.00 0.00 N ATOM 92 CA GLN A 7 0.498 2.168 2.730 1.00 0.00 C ATOM 93 C GLN A 7 0.661 0.670 2.663 1.00 0.00 C ATOM 94 O GLN A 7 0.747 0.015 3.680 1.00 0.00 O ATOM 95 CB GLN A 7 1.596 2.785 3.609 1.00 0.00 C ATOM 96 CG GLN A 7 3.022 2.468 3.142 1.00 0.00 C ATOM 97 CD GLN A 7 4.080 3.036 4.069 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.854 3.199 5.256 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.240 3.317 3.555 1.00 0.00 N ATOM 0 H GLN A 7 -0.829 2.856 4.184 1.00 0.00 H new ATOM 0 HA GLN A 7 0.599 2.604 1.736 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.464 3.867 3.631 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.472 2.428 4.631 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.146 1.387 3.074 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.170 2.869 2.139 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.405 3.172 2.559 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.985 3.682 4.148 1.00 0.00 H new ATOM 108 N CYS A 8 0.651 0.139 1.476 1.00 0.00 N ATOM 109 CA CYS A 8 0.694 -1.297 1.273 1.00 0.00 C ATOM 110 C CYS A 8 2.065 -1.875 1.493 1.00 0.00 C ATOM 111 O CYS A 8 2.202 -2.951 2.035 1.00 0.00 O ATOM 112 CB CYS A 8 0.200 -1.644 -0.113 1.00 0.00 C ATOM 113 SG CYS A 8 1.012 -0.701 -1.442 1.00 0.00 S ATOM 0 H CYS A 8 0.613 0.682 0.613 1.00 0.00 H new ATOM 0 HA CYS A 8 0.037 -1.742 2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.356 -2.708 -0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.875 -1.468 -0.160 1.00 0.00 H new ATOM 118 N GLY A 9 3.080 -1.169 1.085 1.00 0.00 N ATOM 119 CA GLY A 9 4.386 -1.706 1.248 1.00 0.00 C ATOM 120 C GLY A 9 5.403 -1.009 0.427 1.00 0.00 C ATOM 121 O GLY A 9 5.543 -1.270 -0.770 1.00 0.00 O ATOM 0 H GLY A 9 3.027 -0.248 0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.670 -1.644 2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.374 -2.763 0.982 1.00 0.00 H new ATOM 125 N GLY A 10 6.061 -0.087 1.039 1.00 0.00 N ATOM 126 CA GLY A 10 7.162 0.565 0.417 1.00 0.00 C ATOM 127 C GLY A 10 8.411 0.142 1.121 1.00 0.00 C ATOM 128 O GLY A 10 8.360 -0.781 1.955 1.00 0.00 O ATOM 0 H GLY A 10 5.852 0.237 1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.213 0.302 -0.639 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.043 1.647 0.470 1.00 0.00 H new ATOM 132 N ILE A 11 9.507 0.785 0.832 1.00 0.00 N ATOM 133 CA ILE A 11 10.761 0.466 1.485 1.00 0.00 C ATOM 134 C ILE A 11 10.660 0.826 2.977 1.00 0.00 C ATOM 135 O ILE A 11 10.369 1.966 3.327 1.00 0.00 O ATOM 136 CB ILE A 11 11.944 1.239 0.833 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.999 0.952 -0.680 1.00 0.00 C ATOM 138 CG2 ILE A 11 13.269 0.858 1.497 1.00 0.00 C ATOM 139 CD1 ILE A 11 13.062 1.735 -1.429 1.00 0.00 C ATOM 0 H ILE A 11 9.565 1.538 0.146 1.00 0.00 H new ATOM 0 HA ILE A 11 10.953 -0.601 1.372 1.00 0.00 H new ATOM 0 HB ILE A 11 11.782 2.307 0.981 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.177 -0.113 -0.829 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.025 1.176 -1.116 1.00 0.00 H new ATOM 0 HG21 ILE A 11 14.083 1.409 1.027 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.229 1.105 2.558 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.440 -0.212 1.380 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.030 1.472 -2.486 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.875 2.803 -1.315 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.045 1.493 -1.024 1.00 0.00 H new ATOM 151 N GLY A 12 10.811 -0.159 3.832 1.00 0.00 N ATOM 152 CA GLY A 12 10.780 0.089 5.260 1.00 0.00 C ATOM 153 C GLY A 12 9.431 -0.214 5.876 1.00 0.00 C ATOM 154 O GLY A 12 9.232 -0.070 7.096 1.00 0.00 O ATOM 0 H GLY A 12 10.956 -1.134 3.569 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.542 -0.519 5.747 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.035 1.132 5.449 1.00 0.00 H new ATOM 158 N TYR A 13 8.490 -0.610 5.064 1.00 0.00 N ATOM 159 CA TYR A 13 7.194 -0.959 5.572 1.00 0.00 C ATOM 160 C TYR A 13 7.112 -2.449 5.727 1.00 0.00 C ATOM 161 O TYR A 13 7.466 -3.191 4.822 1.00 0.00 O ATOM 162 CB TYR A 13 6.058 -0.444 4.663 1.00 0.00 C ATOM 163 CG TYR A 13 4.644 -0.783 5.158 1.00 0.00 C ATOM 164 CD1 TYR A 13 4.024 -1.989 4.827 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.937 0.108 5.948 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.749 -2.286 5.272 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.663 -0.182 6.397 1.00 0.00 C ATOM 168 CZ TYR A 13 2.076 -1.380 6.058 1.00 0.00 C ATOM 169 OH TYR A 13 0.794 -1.661 6.489 1.00 0.00 O ATOM 0 H TYR A 13 8.596 -0.699 4.053 1.00 0.00 H new ATOM 0 HA TYR A 13 7.064 -0.478 6.542 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.147 0.638 4.569 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.190 -0.862 3.665 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.550 -2.704 4.212 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.391 1.050 6.219 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.285 -3.223 5.004 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.130 0.528 7.011 1.00 0.00 H new ATOM 0 HH TYR A 13 0.160 -1.063 6.041 1.00 0.00 H new ATOM 179 N SER A 14 6.682 -2.877 6.861 1.00 0.00 N ATOM 180 CA SER A 14 6.484 -4.264 7.133 1.00 0.00 C ATOM 181 C SER A 14 5.157 -4.406 7.840 1.00 0.00 C ATOM 182 O SER A 14 4.846 -3.610 8.747 1.00 0.00 O ATOM 183 CB SER A 14 7.652 -4.799 7.970 1.00 0.00 C ATOM 184 OG SER A 14 7.853 -3.984 9.154 1.00 0.00 O ATOM 0 H SER A 14 6.452 -2.264 7.643 1.00 0.00 H new ATOM 0 HA SER A 14 6.460 -4.853 6.216 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.454 -5.830 8.262 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.562 -4.807 7.370 1.00 0.00 H new ATOM 0 HG SER A 14 7.012 -3.541 9.392 1.00 0.00 H new ATOM 189 N GLY A 15 4.361 -5.346 7.401 1.00 0.00 N ATOM 190 CA GLY A 15 3.048 -5.540 7.945 1.00 0.00 C ATOM 191 C GLY A 15 2.150 -6.146 6.900 1.00 0.00 C ATOM 192 O GLY A 15 2.611 -6.995 6.128 1.00 0.00 O ATOM 0 H GLY A 15 4.608 -5.997 6.656 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.098 -6.192 8.817 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.639 -4.587 8.282 1.00 0.00 H new ATOM 196 N PRO A 16 0.881 -5.735 6.817 1.00 0.00 N ATOM 197 CA PRO A 16 -0.039 -6.247 5.816 1.00 0.00 C ATOM 198 C PRO A 16 0.220 -5.617 4.449 1.00 0.00 C ATOM 199 O PRO A 16 -0.197 -4.489 4.175 1.00 0.00 O ATOM 200 CB PRO A 16 -1.433 -5.859 6.337 1.00 0.00 C ATOM 201 CG PRO A 16 -1.208 -5.151 7.640 1.00 0.00 C ATOM 202 CD PRO A 16 0.234 -4.734 7.671 1.00 0.00 C ATOM 0 HA PRO A 16 0.070 -7.322 5.676 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.949 -5.213 5.626 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.057 -6.742 6.476 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.862 -4.283 7.725 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.438 -5.807 8.480 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.371 -3.724 7.285 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.637 -4.746 8.684 1.00 0.00 H new ATOM 210 N THR A 17 0.928 -6.335 3.619 1.00 0.00 N ATOM 211 CA THR A 17 1.308 -5.865 2.318 1.00 0.00 C ATOM 212 C THR A 17 0.272 -6.203 1.250 1.00 0.00 C ATOM 213 O THR A 17 0.333 -5.695 0.124 1.00 0.00 O ATOM 214 CB THR A 17 2.681 -6.443 1.951 1.00 0.00 C ATOM 215 OG1 THR A 17 2.728 -7.830 2.350 1.00 0.00 O ATOM 216 CG2 THR A 17 3.795 -5.680 2.646 1.00 0.00 C ATOM 0 H THR A 17 1.261 -7.275 3.832 1.00 0.00 H new ATOM 0 HA THR A 17 1.366 -4.777 2.356 1.00 0.00 H new ATOM 0 HB THR A 17 2.824 -6.353 0.874 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.602 -8.208 2.117 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.758 -6.109 2.369 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.764 -4.634 2.342 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.664 -5.749 3.726 1.00 0.00 H new ATOM 224 N VAL A 18 -0.669 -7.058 1.588 1.00 0.00 N ATOM 225 CA VAL A 18 -1.710 -7.428 0.662 1.00 0.00 C ATOM 226 C VAL A 18 -2.913 -6.541 0.894 1.00 0.00 C ATOM 227 O VAL A 18 -3.444 -6.466 2.015 1.00 0.00 O ATOM 228 CB VAL A 18 -2.107 -8.928 0.788 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.216 -9.295 -0.199 1.00 0.00 C ATOM 230 CG2 VAL A 18 -0.891 -9.817 0.562 1.00 0.00 C ATOM 0 H VAL A 18 -0.732 -7.509 2.500 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.331 -7.289 -0.350 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.486 -9.089 1.797 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.470 -10.349 -0.085 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.097 -8.686 0.001 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.872 -9.112 -1.217 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.183 -10.863 0.653 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.490 -9.638 -0.435 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.129 -9.587 1.306 1.00 0.00 H new ATOM 240 N CYS A 19 -3.314 -5.845 -0.128 1.00 0.00 N ATOM 241 CA CYS A 19 -4.451 -4.967 -0.047 1.00 0.00 C ATOM 242 C CYS A 19 -5.709 -5.767 -0.326 1.00 0.00 C ATOM 243 O CYS A 19 -5.629 -6.892 -0.841 1.00 0.00 O ATOM 244 CB CYS A 19 -4.305 -3.844 -1.066 1.00 0.00 C ATOM 245 SG CYS A 19 -2.708 -2.971 -0.966 1.00 0.00 S ATOM 0 H CYS A 19 -2.864 -5.868 -1.043 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.513 -4.528 0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.422 -4.257 -2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.112 -3.126 -0.921 1.00 0.00 H new ATOM 250 N ALA A 20 -6.850 -5.226 0.043 1.00 0.00 N ATOM 251 CA ALA A 20 -8.119 -5.878 -0.207 1.00 0.00 C ATOM 252 C ALA A 20 -8.336 -6.028 -1.707 1.00 0.00 C ATOM 253 O ALA A 20 -7.912 -5.167 -2.490 1.00 0.00 O ATOM 254 CB ALA A 20 -9.248 -5.072 0.419 1.00 0.00 C ATOM 0 H ALA A 20 -6.925 -4.328 0.521 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.110 -6.870 0.244 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.199 -5.568 0.227 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.088 -4.997 1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.266 -4.073 -0.016 1.00 0.00 H new ATOM 260 N SER A 21 -8.938 -7.115 -2.113 1.00 0.00 N ATOM 261 CA SER A 21 -9.222 -7.335 -3.504 1.00 0.00 C ATOM 262 C SER A 21 -10.127 -6.232 -4.022 1.00 0.00 C ATOM 263 O SER A 21 -11.167 -5.920 -3.414 1.00 0.00 O ATOM 264 CB SER A 21 -9.832 -8.705 -3.705 1.00 0.00 C ATOM 265 OG SER A 21 -8.930 -9.711 -3.246 1.00 0.00 O ATOM 0 H SER A 21 -9.242 -7.866 -1.494 1.00 0.00 H new ATOM 0 HA SER A 21 -8.294 -7.305 -4.076 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.775 -8.776 -3.163 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.058 -8.861 -4.760 1.00 0.00 H new ATOM 0 HG SER A 21 -9.332 -10.595 -3.377 1.00 0.00 H new ATOM 271 N GLY A 22 -9.712 -5.634 -5.104 1.00 0.00 N ATOM 272 CA GLY A 22 -10.385 -4.489 -5.630 1.00 0.00 C ATOM 273 C GLY A 22 -9.526 -3.253 -5.475 1.00 0.00 C ATOM 274 O GLY A 22 -9.802 -2.210 -6.077 1.00 0.00 O ATOM 0 H GLY A 22 -8.898 -5.930 -5.643 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.617 -4.648 -6.683 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.334 -4.347 -5.112 1.00 0.00 H new ATOM 278 N THR A 23 -8.492 -3.365 -4.660 1.00 0.00 N ATOM 279 CA THR A 23 -7.527 -2.304 -4.492 1.00 0.00 C ATOM 280 C THR A 23 -6.154 -2.866 -4.810 1.00 0.00 C ATOM 281 O THR A 23 -5.889 -4.045 -4.534 1.00 0.00 O ATOM 282 CB THR A 23 -7.553 -1.687 -3.051 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.243 -2.672 -2.062 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.920 -1.106 -2.746 1.00 0.00 C ATOM 0 H THR A 23 -8.302 -4.195 -4.099 1.00 0.00 H new ATOM 0 HA THR A 23 -7.779 -1.489 -5.171 1.00 0.00 H new ATOM 0 HB THR A 23 -6.800 -0.899 -3.021 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.222 -3.559 -2.479 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.919 -0.682 -1.742 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.153 -0.325 -3.469 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.672 -1.893 -2.807 1.00 0.00 H new ATOM 292 N THR A 24 -5.304 -2.084 -5.405 1.00 0.00 N ATOM 293 CA THR A 24 -4.005 -2.570 -5.791 1.00 0.00 C ATOM 294 C THR A 24 -2.890 -1.747 -5.159 1.00 0.00 C ATOM 295 O THR A 24 -2.985 -0.528 -5.073 1.00 0.00 O ATOM 296 CB THR A 24 -3.847 -2.577 -7.329 1.00 0.00 C ATOM 297 OG1 THR A 24 -4.117 -1.265 -7.865 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.790 -3.584 -7.975 1.00 0.00 C ATOM 0 H THR A 24 -5.482 -1.107 -5.635 1.00 0.00 H new ATOM 0 HA THR A 24 -3.925 -3.594 -5.426 1.00 0.00 H new ATOM 0 HB THR A 24 -2.820 -2.863 -7.554 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.407 -0.670 -7.142 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.656 -3.566 -9.057 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.569 -4.583 -7.598 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.821 -3.325 -7.733 1.00 0.00 H new ATOM 306 N CYS A 25 -1.865 -2.416 -4.706 1.00 0.00 N ATOM 307 CA CYS A 25 -0.708 -1.772 -4.131 1.00 0.00 C ATOM 308 C CYS A 25 0.069 -1.059 -5.229 1.00 0.00 C ATOM 309 O CYS A 25 0.658 -1.701 -6.102 1.00 0.00 O ATOM 310 CB CYS A 25 0.186 -2.812 -3.436 1.00 0.00 C ATOM 311 SG CYS A 25 1.707 -2.132 -2.689 1.00 0.00 S ATOM 0 H CYS A 25 -1.806 -3.434 -4.724 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.031 -1.043 -3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.394 -3.308 -2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.464 -3.576 -4.162 1.00 0.00 H new ATOM 316 N GLN A 26 0.010 0.244 -5.233 1.00 0.00 N ATOM 317 CA GLN A 26 0.697 1.040 -6.212 1.00 0.00 C ATOM 318 C GLN A 26 1.717 1.932 -5.548 1.00 0.00 C ATOM 319 O GLN A 26 1.414 2.631 -4.575 1.00 0.00 O ATOM 320 CB GLN A 26 -0.296 1.843 -7.045 1.00 0.00 C ATOM 321 CG GLN A 26 -1.111 0.983 -8.000 1.00 0.00 C ATOM 322 CD GLN A 26 -2.192 1.759 -8.700 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.973 2.353 -9.764 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.371 1.728 -8.151 1.00 0.00 N ATOM 0 H GLN A 26 -0.520 0.787 -4.552 1.00 0.00 H new ATOM 0 HA GLN A 26 1.232 0.375 -6.890 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.974 2.375 -6.377 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.245 2.597 -7.617 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.446 0.542 -8.743 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.561 0.159 -7.446 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.512 1.228 -7.273 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.155 2.204 -8.598 1.00 0.00 H new ATOM 333 N VAL A 27 2.918 1.886 -6.053 1.00 0.00 N ATOM 334 CA VAL A 27 4.021 2.644 -5.514 1.00 0.00 C ATOM 335 C VAL A 27 3.908 4.098 -5.953 1.00 0.00 C ATOM 336 O VAL A 27 3.897 4.405 -7.161 1.00 0.00 O ATOM 337 CB VAL A 27 5.385 2.057 -5.974 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.547 2.807 -5.339 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.471 0.571 -5.644 1.00 0.00 C ATOM 0 H VAL A 27 3.165 1.315 -6.861 1.00 0.00 H new ATOM 0 HA VAL A 27 3.977 2.585 -4.426 1.00 0.00 H new ATOM 0 HB VAL A 27 5.452 2.178 -7.055 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.488 2.375 -5.679 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.504 3.857 -5.629 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.482 2.727 -4.254 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.433 0.180 -5.974 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.373 0.431 -4.568 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.669 0.038 -6.154 1.00 0.00 H new ATOM 349 N LEU A 28 3.799 4.976 -4.996 1.00 0.00 N ATOM 350 CA LEU A 28 3.677 6.386 -5.272 1.00 0.00 C ATOM 351 C LEU A 28 5.025 7.047 -5.062 1.00 0.00 C ATOM 352 O LEU A 28 5.544 7.743 -5.924 1.00 0.00 O ATOM 353 CB LEU A 28 2.617 7.018 -4.352 1.00 0.00 C ATOM 354 CG LEU A 28 1.199 6.430 -4.447 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.269 7.119 -3.471 1.00 0.00 C ATOM 356 CD2 LEU A 28 0.654 6.552 -5.858 1.00 0.00 C ATOM 0 H LEU A 28 3.792 4.739 -4.004 1.00 0.00 H new ATOM 0 HA LEU A 28 3.360 6.532 -6.304 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.958 6.925 -3.321 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.562 8.084 -4.574 1.00 0.00 H new ATOM 0 HG LEU A 28 1.258 5.372 -4.190 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.729 6.689 -3.554 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.640 6.981 -2.456 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.225 8.184 -3.700 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.350 6.129 -5.898 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.616 7.603 -6.144 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.303 6.012 -6.547 1.00 0.00 H new ATOM 368 N ASN A 29 5.607 6.776 -3.943 1.00 0.00 N ATOM 369 CA ASN A 29 6.879 7.333 -3.568 1.00 0.00 C ATOM 370 C ASN A 29 7.772 6.157 -3.223 1.00 0.00 C ATOM 371 O ASN A 29 7.252 5.063 -3.071 1.00 0.00 O ATOM 372 CB ASN A 29 6.709 8.277 -2.353 1.00 0.00 C ATOM 373 CG ASN A 29 5.776 9.458 -2.613 1.00 0.00 C ATOM 374 OD1 ASN A 29 5.684 9.966 -3.731 1.00 0.00 O ATOM 375 ND2 ASN A 29 5.074 9.894 -1.598 1.00 0.00 N ATOM 0 H ASN A 29 5.210 6.149 -3.243 1.00 0.00 H new ATOM 0 HA ASN A 29 7.313 7.925 -4.373 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.326 7.702 -1.510 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.688 8.657 -2.061 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.429 10.675 -1.722 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.172 9.453 -0.683 1.00 0.00 H new ATOM 382 N PRO A 30 9.112 6.332 -3.103 1.00 0.00 N ATOM 383 CA PRO A 30 10.035 5.219 -2.802 1.00 0.00 C ATOM 384 C PRO A 30 9.605 4.411 -1.582 1.00 0.00 C ATOM 385 O PRO A 30 9.641 3.166 -1.594 1.00 0.00 O ATOM 386 CB PRO A 30 11.362 5.920 -2.522 1.00 0.00 C ATOM 387 CG PRO A 30 11.289 7.164 -3.320 1.00 0.00 C ATOM 388 CD PRO A 30 9.851 7.600 -3.268 1.00 0.00 C ATOM 0 HA PRO A 30 10.075 4.501 -3.621 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.483 6.134 -1.460 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.209 5.303 -2.822 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.945 7.931 -2.909 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.608 6.989 -4.348 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.668 8.282 -2.438 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.556 8.121 -4.179 1.00 0.00 H new ATOM 396 N TYR A 31 9.185 5.102 -0.541 1.00 0.00 N ATOM 397 CA TYR A 31 8.774 4.411 0.640 1.00 0.00 C ATOM 398 C TYR A 31 7.254 4.345 0.709 1.00 0.00 C ATOM 399 O TYR A 31 6.698 3.419 1.289 1.00 0.00 O ATOM 400 CB TYR A 31 9.282 5.145 1.885 1.00 0.00 C ATOM 401 CG TYR A 31 10.774 5.444 1.904 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.696 4.486 2.281 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.253 6.694 1.550 1.00 0.00 C ATOM 404 CE1 TYR A 31 13.043 4.762 2.303 1.00 0.00 C ATOM 405 CE2 TYR A 31 12.588 6.978 1.571 1.00 0.00 C ATOM 406 CZ TYR A 31 13.481 6.013 1.944 1.00 0.00 C ATOM 407 OH TYR A 31 14.830 6.299 1.943 1.00 0.00 O ATOM 0 H TYR A 31 9.124 6.119 -0.498 1.00 0.00 H new ATOM 0 HA TYR A 31 9.189 3.404 0.606 1.00 0.00 H new ATOM 0 HB2 TYR A 31 8.739 6.086 1.978 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.037 4.548 2.763 1.00 0.00 H new ATOM 0 HD1 TYR A 31 11.352 3.502 2.564 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.555 7.462 1.251 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.750 4.002 2.600 1.00 0.00 H new ATOM 0 HE2 TYR A 31 12.937 7.962 1.294 1.00 0.00 H new ATOM 0 HH TYR A 31 14.967 7.228 1.663 1.00 0.00 H new ATOM 417 N TYR A 32 6.571 5.291 0.098 1.00 0.00 N ATOM 418 CA TYR A 32 5.131 5.279 0.170 1.00 0.00 C ATOM 419 C TYR A 32 4.475 4.558 -1.013 1.00 0.00 C ATOM 420 O TYR A 32 4.514 5.031 -2.147 1.00 0.00 O ATOM 421 CB TYR A 32 4.536 6.679 0.362 1.00 0.00 C ATOM 422 CG TYR A 32 3.083 6.620 0.778 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.746 6.293 2.084 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.055 6.853 -0.127 1.00 0.00 C ATOM 425 CE1 TYR A 32 1.434 6.194 2.478 1.00 0.00 C ATOM 426 CE2 TYR A 32 0.737 6.765 0.269 1.00 0.00 C ATOM 427 CZ TYR A 32 0.434 6.430 1.572 1.00 0.00 C ATOM 428 OH TYR A 32 -0.877 6.316 1.961 1.00 0.00 O ATOM 0 H TYR A 32 6.978 6.057 -0.439 1.00 0.00 H new ATOM 0 HA TYR A 32 4.897 4.700 1.063 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.109 7.217 1.118 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.626 7.242 -0.567 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.530 6.113 2.804 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.290 7.105 -1.150 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.192 5.931 3.497 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.055 6.958 -0.439 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.956 6.538 2.912 1.00 0.00 H new ATOM 438 N SER A 33 3.829 3.482 -0.727 1.00 0.00 N ATOM 439 CA SER A 33 3.073 2.749 -1.703 1.00 0.00 C ATOM 440 C SER A 33 1.674 2.646 -1.139 1.00 0.00 C ATOM 441 O SER A 33 1.537 2.421 0.048 1.00 0.00 O ATOM 442 CB SER A 33 3.699 1.372 -1.900 1.00 0.00 C ATOM 443 OG SER A 33 5.075 1.491 -2.221 1.00 0.00 O ATOM 0 H SER A 33 3.806 3.072 0.207 1.00 0.00 H new ATOM 0 HA SER A 33 3.061 3.235 -2.679 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.582 0.780 -0.992 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.179 0.841 -2.697 1.00 0.00 H new ATOM 0 HG SER A 33 5.547 0.677 -1.946 1.00 0.00 H new ATOM 449 N GLN A 34 0.658 2.815 -1.940 1.00 0.00 N ATOM 450 CA GLN A 34 -0.694 2.883 -1.417 1.00 0.00 C ATOM 451 C GLN A 34 -1.635 1.930 -2.151 1.00 0.00 C ATOM 452 O GLN A 34 -1.486 1.699 -3.352 1.00 0.00 O ATOM 453 CB GLN A 34 -1.181 4.338 -1.503 1.00 0.00 C ATOM 454 CG GLN A 34 -2.587 4.595 -1.017 1.00 0.00 C ATOM 455 CD GLN A 34 -2.974 6.063 -1.098 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.500 6.529 -2.102 1.00 0.00 O ATOM 457 NE2 GLN A 34 -2.713 6.800 -0.061 1.00 0.00 N ATOM 0 H GLN A 34 0.731 2.909 -2.953 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.692 2.562 -0.375 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.499 4.963 -0.927 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.112 4.663 -2.541 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.286 4.005 -1.610 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.679 4.255 0.015 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.275 6.386 0.762 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.946 7.793 -0.069 1.00 0.00 H new ATOM 466 N CYS A 35 -2.558 1.338 -1.411 1.00 0.00 N ATOM 467 CA CYS A 35 -3.557 0.478 -1.981 1.00 0.00 C ATOM 468 C CYS A 35 -4.617 1.316 -2.670 1.00 0.00 C ATOM 469 O CYS A 35 -5.424 1.986 -2.006 1.00 0.00 O ATOM 470 CB CYS A 35 -4.231 -0.368 -0.907 1.00 0.00 C ATOM 471 SG CYS A 35 -3.102 -1.323 0.148 1.00 0.00 S ATOM 0 H CYS A 35 -2.628 1.446 -0.399 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.065 -0.181 -2.696 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.828 0.287 -0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.921 -1.059 -1.391 1.00 0.00 H new ATOM 476 N LEU A 36 -4.592 1.307 -3.959 1.00 0.00 N ATOM 477 CA LEU A 36 -5.542 1.991 -4.770 1.00 0.00 C ATOM 478 C LEU A 36 -6.238 0.976 -5.612 1.00 0.00 C ATOM 479 O LEU A 36 -5.624 0.451 -6.563 1.00 0.00 O ATOM 480 CB LEU A 36 -4.875 3.063 -5.630 1.00 0.00 C ATOM 481 CG LEU A 36 -4.258 4.231 -4.870 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.550 5.175 -5.829 1.00 0.00 C ATOM 483 CD2 LEU A 36 -5.335 4.971 -4.094 1.00 0.00 C ATOM 484 OXT LEU A 36 -7.365 0.636 -5.290 1.00 0.00 O ATOM 0 H LEU A 36 -3.885 0.806 -4.497 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.263 2.511 -4.139 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.096 2.590 -6.228 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.616 3.457 -6.326 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.521 3.843 -4.166 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.115 6.003 -5.270 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.760 4.637 -6.353 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.266 5.563 -6.553 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.886 5.804 -3.553 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.087 5.350 -4.786 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.806 4.290 -3.385 1.00 0.00 H new