USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 227 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 24 THR OG1 : rot -53:sc= 1.72 USER MOD Set 1.2: A 26 GLN : amide:sc= -0.652 K(o=1.1,f=-0.15) USER MOD Set 2.1: A 2 GLN : amide:sc= 0.0827 K(o=0.47,f=-0.79) USER MOD Set 2.2: A 13 TYR OH : rot 68:sc= 0.386 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0277 USER MOD Single : A 4 HIS : no HD1:sc= -0.226 X(o=-0.23,f=-0.36) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN :FLIP amide:sc= -0.225 F(o=-1.2!,f=-0.23) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00944 USER MOD Single : A 17 THR OG1 : rot -91:sc= 0.0459 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -55:sc= -0.198 USER MOD Single : A 29 ASN :FLIP amide:sc=-0.00358 F(o=-1.1,f=-0.0036) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 169:sc= -2.25 USER MOD Single : A 34 GLN : amide:sc= 0.585 K(o=0.59,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 0.536 -3.664 -6.549 1.00 0.00 N ATOM 18 CA GLN A 2 0.518 -4.340 -5.271 1.00 0.00 C ATOM 19 C GLN A 2 -0.823 -5.053 -5.057 1.00 0.00 C ATOM 20 O GLN A 2 -1.898 -4.475 -5.274 1.00 0.00 O ATOM 21 CB GLN A 2 0.804 -3.332 -4.157 1.00 0.00 C ATOM 22 CG GLN A 2 1.000 -3.924 -2.769 1.00 0.00 C ATOM 23 CD GLN A 2 2.141 -4.926 -2.694 1.00 0.00 C ATOM 24 OE1 GLN A 2 3.285 -4.570 -2.482 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.818 -6.190 -2.776 1.00 0.00 N ATOM 0 HA GLN A 2 1.296 -5.103 -5.253 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.699 -2.769 -4.422 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.020 -2.620 -4.116 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.189 -3.117 -2.061 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.077 -4.412 -2.457 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.850 -6.459 -2.955 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.534 -6.908 -2.661 1.00 0.00 H new ATOM 34 N SER A 3 -0.738 -6.316 -4.686 1.00 0.00 N ATOM 35 CA SER A 3 -1.882 -7.173 -4.432 1.00 0.00 C ATOM 36 C SER A 3 -2.722 -6.677 -3.231 1.00 0.00 C ATOM 37 O SER A 3 -2.261 -5.845 -2.421 1.00 0.00 O ATOM 38 CB SER A 3 -1.342 -8.556 -4.119 1.00 0.00 C ATOM 39 OG SER A 3 -0.282 -8.884 -5.013 1.00 0.00 O ATOM 0 H SER A 3 0.155 -6.789 -4.549 1.00 0.00 H new ATOM 0 HA SER A 3 -2.533 -7.172 -5.306 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.984 -8.590 -3.090 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.140 -9.294 -4.203 1.00 0.00 H new ATOM 0 HG SER A 3 0.060 -9.778 -4.801 1.00 0.00 H new ATOM 45 N HIS A 4 -3.929 -7.217 -3.111 1.00 0.00 N ATOM 46 CA HIS A 4 -4.837 -6.905 -2.019 1.00 0.00 C ATOM 47 C HIS A 4 -4.175 -7.324 -0.707 1.00 0.00 C ATOM 48 O HIS A 4 -3.629 -8.418 -0.618 1.00 0.00 O ATOM 49 CB HIS A 4 -6.171 -7.665 -2.225 1.00 0.00 C ATOM 50 CG HIS A 4 -7.311 -7.232 -1.328 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.498 -7.912 -1.247 1.00 0.00 N ATOM 52 CD2 HIS A 4 -7.459 -6.147 -0.535 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.325 -7.268 -0.452 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.714 -6.194 -0.007 1.00 0.00 N ATOM 0 H HIS A 4 -4.307 -7.891 -3.777 1.00 0.00 H new ATOM 0 HA HIS A 4 -5.051 -5.837 -1.991 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.482 -7.544 -3.263 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.991 -8.729 -2.068 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.718 -5.383 -0.353 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.333 -7.570 -0.207 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.114 -5.506 0.631 1.00 0.00 H new ATOM 63 N TYR A 5 -4.180 -6.417 0.266 1.00 0.00 N ATOM 64 CA TYR A 5 -3.572 -6.602 1.594 1.00 0.00 C ATOM 65 C TYR A 5 -2.054 -6.511 1.566 1.00 0.00 C ATOM 66 O TYR A 5 -1.391 -6.759 2.575 1.00 0.00 O ATOM 67 CB TYR A 5 -4.057 -7.869 2.328 1.00 0.00 C ATOM 68 CG TYR A 5 -5.498 -7.798 2.757 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.484 -8.487 2.078 1.00 0.00 C ATOM 70 CD2 TYR A 5 -5.873 -7.020 3.842 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.803 -8.403 2.465 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.187 -6.934 4.240 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.149 -7.626 3.548 1.00 0.00 C ATOM 74 OH TYR A 5 -9.468 -7.527 3.931 1.00 0.00 O ATOM 0 H TYR A 5 -4.619 -5.503 0.156 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.931 -5.759 2.184 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.922 -8.732 1.676 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.432 -8.033 3.206 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.216 -9.101 1.231 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.118 -6.471 4.385 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -8.563 -8.944 1.921 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.459 -6.327 5.090 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.538 -6.941 4.713 1.00 0.00 H new ATOM 84 N GLY A 6 -1.516 -6.102 0.441 1.00 0.00 N ATOM 85 CA GLY A 6 -0.100 -5.898 0.337 1.00 0.00 C ATOM 86 C GLY A 6 0.238 -4.468 0.672 1.00 0.00 C ATOM 87 O GLY A 6 -0.672 -3.617 0.766 1.00 0.00 O ATOM 0 H GLY A 6 -2.041 -5.906 -0.411 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.424 -6.573 1.014 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.237 -6.134 -0.672 1.00 0.00 H new ATOM 91 N GLN A 7 1.497 -4.185 0.829 1.00 0.00 N ATOM 92 CA GLN A 7 1.937 -2.867 1.184 1.00 0.00 C ATOM 93 C GLN A 7 2.146 -2.034 -0.072 1.00 0.00 C ATOM 94 O GLN A 7 3.136 -2.216 -0.762 1.00 0.00 O ATOM 95 CB GLN A 7 3.259 -2.941 1.967 1.00 0.00 C ATOM 96 CG GLN A 7 3.749 -1.591 2.469 1.00 0.00 C ATOM 97 CD GLN A 7 5.152 -1.614 3.031 1.00 0.00 C ATOM 98 OE1 GLN A 7 5.822 -0.494 2.928 1.00 0.00 O flip ATOM 99 NE2 GLN A 7 5.622 -2.620 3.562 1.00 0.00 N flip ATOM 0 H GLN A 7 2.250 -4.863 0.714 1.00 0.00 H new ATOM 0 HA GLN A 7 1.173 -2.403 1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.130 -3.610 2.818 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.025 -3.381 1.329 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.709 -0.874 1.649 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.066 -1.232 3.239 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.065 -3.473 3.621 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.568 -2.601 3.943 1.00 0.00 H new ATOM 108 N CYS A 8 1.208 -1.128 -0.379 1.00 0.00 N ATOM 109 CA CYS A 8 1.392 -0.216 -1.525 1.00 0.00 C ATOM 110 C CYS A 8 2.560 0.676 -1.261 1.00 0.00 C ATOM 111 O CYS A 8 3.199 1.186 -2.169 1.00 0.00 O ATOM 112 CB CYS A 8 0.152 0.624 -1.813 1.00 0.00 C ATOM 113 SG CYS A 8 -0.567 1.485 -0.380 1.00 0.00 S ATOM 0 H CYS A 8 0.334 -1.005 0.133 1.00 0.00 H new ATOM 0 HA CYS A 8 1.572 -0.829 -2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.406 1.366 -2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.611 -0.024 -2.245 1.00 0.00 H new ATOM 118 N GLY A 9 2.827 0.879 -0.001 1.00 0.00 N ATOM 119 CA GLY A 9 3.982 1.567 0.352 1.00 0.00 C ATOM 120 C GLY A 9 3.765 2.960 0.763 1.00 0.00 C ATOM 121 O GLY A 9 3.037 3.710 0.127 1.00 0.00 O ATOM 0 H GLY A 9 2.246 0.569 0.778 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.471 1.034 1.167 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.669 1.555 -0.494 1.00 0.00 H new ATOM 125 N GLY A 10 4.367 3.282 1.846 1.00 0.00 N ATOM 126 CA GLY A 10 4.411 4.600 2.326 1.00 0.00 C ATOM 127 C GLY A 10 5.732 5.182 1.893 1.00 0.00 C ATOM 128 O GLY A 10 6.312 4.728 0.883 1.00 0.00 O ATOM 0 H GLY A 10 4.856 2.610 2.437 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.582 5.184 1.926 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.319 4.618 3.412 1.00 0.00 H new ATOM 132 N ILE A 11 6.190 6.166 2.600 1.00 0.00 N ATOM 133 CA ILE A 11 7.490 6.761 2.376 1.00 0.00 C ATOM 134 C ILE A 11 8.567 5.666 2.493 1.00 0.00 C ATOM 135 O ILE A 11 8.633 4.947 3.498 1.00 0.00 O ATOM 136 CB ILE A 11 7.774 7.858 3.436 1.00 0.00 C ATOM 137 CG1 ILE A 11 6.653 8.907 3.435 1.00 0.00 C ATOM 138 CG2 ILE A 11 9.127 8.521 3.175 1.00 0.00 C ATOM 139 CD1 ILE A 11 6.772 9.940 4.538 1.00 0.00 C ATOM 0 H ILE A 11 5.669 6.594 3.366 1.00 0.00 H new ATOM 0 HA ILE A 11 7.507 7.212 1.384 1.00 0.00 H new ATOM 0 HB ILE A 11 7.807 7.387 4.418 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.649 9.418 2.472 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.694 8.398 3.530 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.308 9.287 3.929 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.916 7.770 3.224 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.123 8.979 2.186 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.943 10.644 4.468 1.00 0.00 H new ATOM 0 HD12 ILE A 11 6.745 9.442 5.507 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.714 10.478 4.433 1.00 0.00 H new ATOM 151 N GLY A 12 9.349 5.506 1.464 1.00 0.00 N ATOM 152 CA GLY A 12 10.395 4.516 1.480 1.00 0.00 C ATOM 153 C GLY A 12 10.126 3.402 0.509 1.00 0.00 C ATOM 154 O GLY A 12 10.996 2.588 0.225 1.00 0.00 O ATOM 0 H GLY A 12 9.285 6.047 0.602 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.346 4.989 1.236 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.492 4.106 2.485 1.00 0.00 H new ATOM 158 N TYR A 13 8.931 3.359 0.005 1.00 0.00 N ATOM 159 CA TYR A 13 8.547 2.346 -0.931 1.00 0.00 C ATOM 160 C TYR A 13 8.378 3.012 -2.289 1.00 0.00 C ATOM 161 O TYR A 13 7.510 3.876 -2.466 1.00 0.00 O ATOM 162 CB TYR A 13 7.244 1.712 -0.455 1.00 0.00 C ATOM 163 CG TYR A 13 6.797 0.441 -1.169 1.00 0.00 C ATOM 164 CD1 TYR A 13 6.867 -0.793 -0.529 1.00 0.00 C ATOM 165 CD2 TYR A 13 6.279 0.477 -2.452 1.00 0.00 C ATOM 166 CE1 TYR A 13 6.429 -1.947 -1.154 1.00 0.00 C ATOM 167 CE2 TYR A 13 5.848 -0.666 -3.079 1.00 0.00 C ATOM 168 CZ TYR A 13 5.919 -1.874 -2.431 1.00 0.00 C ATOM 169 OH TYR A 13 5.484 -3.011 -3.067 1.00 0.00 O ATOM 0 H TYR A 13 8.193 4.026 0.231 1.00 0.00 H new ATOM 0 HA TYR A 13 9.298 1.560 -1.010 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.343 1.488 0.607 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.450 2.453 -0.552 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.270 -0.851 0.471 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.213 1.422 -2.970 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.487 -2.897 -0.644 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.453 -0.615 -4.083 1.00 0.00 H new ATOM 0 HH TYR A 13 4.682 -3.351 -2.618 1.00 0.00 H new ATOM 179 N SER A 14 9.220 2.653 -3.214 1.00 0.00 N ATOM 180 CA SER A 14 9.208 3.241 -4.535 1.00 0.00 C ATOM 181 C SER A 14 8.736 2.253 -5.611 1.00 0.00 C ATOM 182 O SER A 14 8.668 2.597 -6.802 1.00 0.00 O ATOM 183 CB SER A 14 10.609 3.765 -4.840 1.00 0.00 C ATOM 184 OG SER A 14 11.594 2.788 -4.481 1.00 0.00 O ATOM 0 H SER A 14 9.939 1.942 -3.080 1.00 0.00 H new ATOM 0 HA SER A 14 8.490 4.061 -4.550 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.693 4.003 -5.900 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.787 4.689 -4.291 1.00 0.00 H new ATOM 0 HG SER A 14 12.488 3.135 -4.683 1.00 0.00 H new ATOM 190 N GLY A 15 8.411 1.040 -5.194 1.00 0.00 N ATOM 191 CA GLY A 15 7.964 0.010 -6.119 1.00 0.00 C ATOM 192 C GLY A 15 6.490 0.146 -6.491 1.00 0.00 C ATOM 193 O GLY A 15 6.036 1.256 -6.813 1.00 0.00 O ATOM 0 H GLY A 15 8.448 0.744 -4.219 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.568 0.055 -7.025 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.132 -0.970 -5.673 1.00 0.00 H new ATOM 197 N PRO A 16 5.721 -0.970 -6.485 1.00 0.00 N ATOM 198 CA PRO A 16 4.279 -0.961 -6.773 1.00 0.00 C ATOM 199 C PRO A 16 3.456 -0.166 -5.759 1.00 0.00 C ATOM 200 O PRO A 16 2.850 -0.720 -4.853 1.00 0.00 O ATOM 201 CB PRO A 16 3.871 -2.441 -6.726 1.00 0.00 C ATOM 202 CG PRO A 16 5.134 -3.186 -6.900 1.00 0.00 C ATOM 203 CD PRO A 16 6.200 -2.345 -6.249 1.00 0.00 C ATOM 0 HA PRO A 16 4.089 -0.477 -7.731 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.392 -2.690 -5.779 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.159 -2.680 -7.516 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.075 -4.170 -6.435 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.352 -3.345 -7.956 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.294 -2.564 -5.185 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.179 -2.515 -6.697 1.00 0.00 H new ATOM 211 N THR A 17 3.469 1.128 -5.911 1.00 0.00 N ATOM 212 CA THR A 17 2.696 2.008 -5.079 1.00 0.00 C ATOM 213 C THR A 17 1.249 2.044 -5.564 1.00 0.00 C ATOM 214 O THR A 17 0.334 2.502 -4.872 1.00 0.00 O ATOM 215 CB THR A 17 3.331 3.408 -5.067 1.00 0.00 C ATOM 216 OG1 THR A 17 3.709 3.776 -6.412 1.00 0.00 O ATOM 217 CG2 THR A 17 4.566 3.427 -4.183 1.00 0.00 C ATOM 0 H THR A 17 4.021 1.607 -6.622 1.00 0.00 H new ATOM 0 HA THR A 17 2.692 1.637 -4.054 1.00 0.00 H new ATOM 0 HB THR A 17 2.602 4.117 -4.674 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.633 3.496 -6.580 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.001 4.426 -4.187 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.288 3.157 -3.164 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.296 2.712 -4.562 1.00 0.00 H new ATOM 225 N VAL A 18 1.055 1.541 -6.758 1.00 0.00 N ATOM 226 CA VAL A 18 -0.241 1.418 -7.340 1.00 0.00 C ATOM 227 C VAL A 18 -0.755 0.032 -7.000 1.00 0.00 C ATOM 228 O VAL A 18 -0.047 -0.973 -7.194 1.00 0.00 O ATOM 229 CB VAL A 18 -0.191 1.599 -8.883 1.00 0.00 C ATOM 230 CG1 VAL A 18 -1.588 1.564 -9.493 1.00 0.00 C ATOM 231 CG2 VAL A 18 0.515 2.892 -9.250 1.00 0.00 C ATOM 0 H VAL A 18 1.810 1.203 -7.355 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.898 2.194 -6.947 1.00 0.00 H new ATOM 0 HB VAL A 18 0.376 0.764 -9.294 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.517 1.693 -10.573 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.057 0.605 -9.273 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.190 2.368 -9.070 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.539 2.998 -10.335 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.021 3.735 -8.814 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.535 2.872 -8.865 1.00 0.00 H new ATOM 241 N CYS A 19 -1.929 -0.024 -6.476 1.00 0.00 N ATOM 242 CA CYS A 19 -2.538 -1.260 -6.076 1.00 0.00 C ATOM 243 C CYS A 19 -3.279 -1.886 -7.240 1.00 0.00 C ATOM 244 O CYS A 19 -3.479 -1.245 -8.285 1.00 0.00 O ATOM 245 CB CYS A 19 -3.500 -1.004 -4.924 1.00 0.00 C ATOM 246 SG CYS A 19 -2.719 -0.259 -3.468 1.00 0.00 S ATOM 0 H CYS A 19 -2.509 0.798 -6.307 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.759 -1.950 -5.751 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.300 -0.350 -5.270 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.963 -1.947 -4.633 1.00 0.00 H new ATOM 251 N ALA A 20 -3.655 -3.130 -7.079 1.00 0.00 N ATOM 252 CA ALA A 20 -4.411 -3.836 -8.082 1.00 0.00 C ATOM 253 C ALA A 20 -5.817 -3.261 -8.169 1.00 0.00 C ATOM 254 O ALA A 20 -6.327 -2.696 -7.180 1.00 0.00 O ATOM 255 CB ALA A 20 -4.455 -5.317 -7.757 1.00 0.00 C ATOM 0 H ALA A 20 -3.445 -3.682 -6.247 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.925 -3.713 -9.050 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.029 -5.840 -8.522 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.440 -5.714 -7.730 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.928 -5.462 -6.786 1.00 0.00 H new ATOM 261 N SER A 21 -6.428 -3.377 -9.324 1.00 0.00 N ATOM 262 CA SER A 21 -7.759 -2.863 -9.541 1.00 0.00 C ATOM 263 C SER A 21 -8.744 -3.494 -8.560 1.00 0.00 C ATOM 264 O SER A 21 -8.839 -4.717 -8.461 1.00 0.00 O ATOM 265 CB SER A 21 -8.167 -3.127 -10.981 1.00 0.00 C ATOM 266 OG SER A 21 -7.202 -2.568 -11.865 1.00 0.00 O ATOM 0 H SER A 21 -6.016 -3.830 -10.140 1.00 0.00 H new ATOM 0 HA SER A 21 -7.769 -1.787 -9.365 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.253 -4.200 -11.153 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.147 -2.693 -11.176 1.00 0.00 H new ATOM 0 HG SER A 21 -7.468 -2.742 -12.792 1.00 0.00 H new ATOM 272 N GLY A 22 -9.420 -2.657 -7.812 1.00 0.00 N ATOM 273 CA GLY A 22 -10.358 -3.128 -6.837 1.00 0.00 C ATOM 274 C GLY A 22 -9.884 -2.873 -5.429 1.00 0.00 C ATOM 275 O GLY A 22 -10.637 -3.067 -4.466 1.00 0.00 O ATOM 0 H GLY A 22 -9.334 -1.642 -7.864 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.319 -2.636 -6.991 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.521 -4.197 -6.977 1.00 0.00 H new ATOM 279 N THR A 23 -8.656 -2.422 -5.289 1.00 0.00 N ATOM 280 CA THR A 23 -8.108 -2.135 -3.981 1.00 0.00 C ATOM 281 C THR A 23 -7.643 -0.684 -3.920 1.00 0.00 C ATOM 282 O THR A 23 -7.351 -0.083 -4.962 1.00 0.00 O ATOM 283 CB THR A 23 -6.938 -3.100 -3.625 1.00 0.00 C ATOM 284 OG1 THR A 23 -5.864 -2.974 -4.564 1.00 0.00 O ATOM 285 CG2 THR A 23 -7.416 -4.535 -3.635 1.00 0.00 C ATOM 0 H THR A 23 -8.018 -2.246 -6.065 1.00 0.00 H new ATOM 0 HA THR A 23 -8.895 -2.290 -3.243 1.00 0.00 H new ATOM 0 HB THR A 23 -6.584 -2.830 -2.630 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.206 -3.107 -5.472 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.587 -5.196 -3.384 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.213 -4.658 -2.902 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.793 -4.786 -4.626 1.00 0.00 H new ATOM 293 N THR A 24 -7.609 -0.117 -2.741 1.00 0.00 N ATOM 294 CA THR A 24 -7.187 1.248 -2.569 1.00 0.00 C ATOM 295 C THR A 24 -5.931 1.336 -1.717 1.00 0.00 C ATOM 296 O THR A 24 -5.820 0.649 -0.698 1.00 0.00 O ATOM 297 CB THR A 24 -8.310 2.098 -1.926 1.00 0.00 C ATOM 298 OG1 THR A 24 -8.825 1.443 -0.742 1.00 0.00 O ATOM 299 CG2 THR A 24 -9.439 2.339 -2.909 1.00 0.00 C ATOM 0 H THR A 24 -7.873 -0.588 -1.876 1.00 0.00 H new ATOM 0 HA THR A 24 -6.964 1.643 -3.560 1.00 0.00 H new ATOM 0 HB THR A 24 -7.882 3.060 -1.645 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.090 0.526 -0.964 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.215 2.938 -2.432 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.055 2.869 -3.781 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.860 1.383 -3.221 1.00 0.00 H new ATOM 307 N CYS A 25 -4.983 2.148 -2.130 1.00 0.00 N ATOM 308 CA CYS A 25 -3.796 2.351 -1.335 1.00 0.00 C ATOM 309 C CYS A 25 -4.117 3.303 -0.211 1.00 0.00 C ATOM 310 O CYS A 25 -4.485 4.467 -0.446 1.00 0.00 O ATOM 311 CB CYS A 25 -2.614 2.882 -2.163 1.00 0.00 C ATOM 312 SG CYS A 25 -1.130 3.276 -1.161 1.00 0.00 S ATOM 0 H CYS A 25 -5.011 2.673 -3.004 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.487 1.384 -0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.347 2.140 -2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.929 3.778 -2.697 1.00 0.00 H new ATOM 317 N GLN A 26 -4.049 2.813 0.989 1.00 0.00 N ATOM 318 CA GLN A 26 -4.329 3.602 2.146 1.00 0.00 C ATOM 319 C GLN A 26 -3.077 3.717 2.982 1.00 0.00 C ATOM 320 O GLN A 26 -2.546 2.707 3.474 1.00 0.00 O ATOM 321 CB GLN A 26 -5.484 2.980 2.939 1.00 0.00 C ATOM 322 CG GLN A 26 -6.765 2.847 2.120 1.00 0.00 C ATOM 323 CD GLN A 26 -7.903 2.188 2.866 1.00 0.00 C ATOM 324 OE1 GLN A 26 -8.026 2.299 4.086 1.00 0.00 O ATOM 325 NE2 GLN A 26 -8.741 1.503 2.147 1.00 0.00 N ATOM 0 H GLN A 26 -3.795 1.846 1.193 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.638 4.604 1.850 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.183 1.995 3.296 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.684 3.591 3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.082 3.838 1.796 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.551 2.270 1.220 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.608 1.432 1.138 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.531 1.036 2.591 1.00 0.00 H new ATOM 334 N VAL A 27 -2.576 4.926 3.091 1.00 0.00 N ATOM 335 CA VAL A 27 -1.397 5.197 3.865 1.00 0.00 C ATOM 336 C VAL A 27 -1.793 5.244 5.339 1.00 0.00 C ATOM 337 O VAL A 27 -2.323 6.249 5.832 1.00 0.00 O ATOM 338 CB VAL A 27 -0.700 6.518 3.400 1.00 0.00 C ATOM 339 CG1 VAL A 27 0.576 6.769 4.158 1.00 0.00 C ATOM 340 CG2 VAL A 27 -0.431 6.490 1.900 1.00 0.00 C ATOM 0 H VAL A 27 -2.979 5.748 2.642 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.664 4.404 3.716 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.383 7.340 3.616 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.031 7.695 3.807 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.356 6.853 5.222 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.266 5.941 3.994 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.054 7.419 1.600 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.219 5.648 1.663 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.374 6.383 1.363 1.00 0.00 H new ATOM 350 N LEU A 28 -1.604 4.120 6.000 1.00 0.00 N ATOM 351 CA LEU A 28 -2.039 3.914 7.383 1.00 0.00 C ATOM 352 C LEU A 28 -1.071 4.584 8.328 1.00 0.00 C ATOM 353 O LEU A 28 -1.450 5.166 9.344 1.00 0.00 O ATOM 354 CB LEU A 28 -2.076 2.409 7.697 1.00 0.00 C ATOM 355 CG LEU A 28 -2.834 1.506 6.710 1.00 0.00 C ATOM 356 CD1 LEU A 28 -2.810 0.068 7.177 1.00 0.00 C ATOM 357 CD2 LEU A 28 -4.258 1.965 6.531 1.00 0.00 C ATOM 0 H LEU A 28 -1.139 3.308 5.594 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.033 4.343 7.507 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.048 2.052 7.762 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.521 2.280 8.684 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.329 1.574 5.747 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.352 -0.555 6.465 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.778 -0.275 7.247 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.283 -0.005 8.156 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.767 1.306 5.827 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.773 1.937 7.491 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.266 2.984 6.144 1.00 0.00 H new ATOM 369 N ASN A 29 0.168 4.481 7.980 1.00 0.00 N ATOM 370 CA ASN A 29 1.274 5.040 8.710 1.00 0.00 C ATOM 371 C ASN A 29 2.114 5.683 7.646 1.00 0.00 C ATOM 372 O ASN A 29 1.879 5.384 6.485 1.00 0.00 O ATOM 373 CB ASN A 29 2.086 3.929 9.390 1.00 0.00 C ATOM 374 CG ASN A 29 1.306 3.060 10.339 1.00 0.00 C ATOM 375 OD1 ASN A 29 0.794 1.973 9.838 1.00 0.00 O flip ATOM 376 ND2 ASN A 29 1.186 3.356 11.512 1.00 0.00 N flip ATOM 0 H ASN A 29 0.459 3.982 7.139 1.00 0.00 H new ATOM 0 HA ASN A 29 0.951 5.730 9.490 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.524 3.296 8.618 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.912 4.385 9.935 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.602 4.217 11.866 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.669 2.743 12.142 1.00 0.00 H new ATOM 383 N PRO A 30 3.116 6.519 7.959 1.00 0.00 N ATOM 384 CA PRO A 30 3.865 7.216 6.919 1.00 0.00 C ATOM 385 C PRO A 30 4.636 6.266 6.027 1.00 0.00 C ATOM 386 O PRO A 30 4.792 6.520 4.849 1.00 0.00 O ATOM 387 CB PRO A 30 4.845 8.103 7.676 1.00 0.00 C ATOM 388 CG PRO A 30 4.348 8.133 9.081 1.00 0.00 C ATOM 389 CD PRO A 30 3.631 6.835 9.299 1.00 0.00 C ATOM 0 HA PRO A 30 3.191 7.768 6.264 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.857 7.702 7.626 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.878 9.106 7.249 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.174 8.244 9.784 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.679 8.979 9.239 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.302 6.059 9.668 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.827 6.934 10.028 1.00 0.00 H new ATOM 397 N TYR A 31 5.105 5.167 6.585 1.00 0.00 N ATOM 398 CA TYR A 31 5.906 4.246 5.818 1.00 0.00 C ATOM 399 C TYR A 31 5.103 2.976 5.478 1.00 0.00 C ATOM 400 O TYR A 31 5.358 2.311 4.460 1.00 0.00 O ATOM 401 CB TYR A 31 7.174 3.890 6.611 1.00 0.00 C ATOM 402 CG TYR A 31 7.946 5.099 7.129 1.00 0.00 C ATOM 403 CD1 TYR A 31 8.927 5.697 6.360 1.00 0.00 C ATOM 404 CD2 TYR A 31 7.685 5.640 8.389 1.00 0.00 C ATOM 405 CE1 TYR A 31 9.625 6.791 6.812 1.00 0.00 C ATOM 406 CE2 TYR A 31 8.382 6.738 8.850 1.00 0.00 C ATOM 407 CZ TYR A 31 9.350 7.308 8.055 1.00 0.00 C ATOM 408 OH TYR A 31 10.045 8.406 8.506 1.00 0.00 O ATOM 0 H TYR A 31 4.945 4.896 7.555 1.00 0.00 H new ATOM 0 HA TYR A 31 6.192 4.720 4.879 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.896 3.261 7.457 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.832 3.297 5.976 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.150 5.295 5.382 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.926 5.192 9.013 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.386 7.242 6.193 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.170 7.147 9.827 1.00 0.00 H new ATOM 0 HH TYR A 31 9.730 8.647 9.402 1.00 0.00 H new ATOM 418 N TYR A 32 4.090 2.671 6.284 1.00 0.00 N ATOM 419 CA TYR A 32 3.250 1.517 6.021 1.00 0.00 C ATOM 420 C TYR A 32 1.935 1.937 5.401 1.00 0.00 C ATOM 421 O TYR A 32 1.139 2.651 6.008 1.00 0.00 O ATOM 422 CB TYR A 32 2.975 0.666 7.273 1.00 0.00 C ATOM 423 CG TYR A 32 2.224 -0.624 6.943 1.00 0.00 C ATOM 424 CD1 TYR A 32 2.900 -1.716 6.409 1.00 0.00 C ATOM 425 CD2 TYR A 32 0.846 -0.743 7.143 1.00 0.00 C ATOM 426 CE1 TYR A 32 2.236 -2.882 6.082 1.00 0.00 C ATOM 427 CE2 TYR A 32 0.182 -1.915 6.820 1.00 0.00 C ATOM 428 CZ TYR A 32 0.878 -2.974 6.291 1.00 0.00 C ATOM 429 OH TYR A 32 0.207 -4.135 5.965 1.00 0.00 O ATOM 0 H TYR A 32 3.836 3.204 7.116 1.00 0.00 H new ATOM 0 HA TYR A 32 3.810 0.896 5.322 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.920 0.420 7.757 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.394 1.250 7.986 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.966 -1.651 6.247 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.292 0.088 7.554 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.779 -3.717 5.665 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.882 -1.996 6.984 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.744 -4.033 6.176 1.00 0.00 H new ATOM 439 N SER A 33 1.707 1.498 4.220 1.00 0.00 N ATOM 440 CA SER A 33 0.491 1.762 3.523 1.00 0.00 C ATOM 441 C SER A 33 0.042 0.460 2.925 1.00 0.00 C ATOM 442 O SER A 33 0.881 -0.307 2.469 1.00 0.00 O ATOM 443 CB SER A 33 0.763 2.795 2.461 1.00 0.00 C ATOM 444 OG SER A 33 1.387 3.913 3.051 1.00 0.00 O ATOM 0 H SER A 33 2.372 0.931 3.693 1.00 0.00 H new ATOM 0 HA SER A 33 -0.290 2.152 4.176 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.401 2.375 1.684 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.169 3.095 1.981 1.00 0.00 H new ATOM 0 HG SER A 33 1.725 4.507 2.349 1.00 0.00 H new ATOM 450 N GLN A 34 -1.227 0.189 2.938 1.00 0.00 N ATOM 451 CA GLN A 34 -1.706 -1.096 2.505 1.00 0.00 C ATOM 452 C GLN A 34 -2.787 -0.925 1.444 1.00 0.00 C ATOM 453 O GLN A 34 -3.454 0.114 1.393 1.00 0.00 O ATOM 454 CB GLN A 34 -2.228 -1.872 3.728 1.00 0.00 C ATOM 455 CG GLN A 34 -2.607 -3.317 3.456 1.00 0.00 C ATOM 456 CD GLN A 34 -3.064 -4.053 4.696 1.00 0.00 C ATOM 457 OE1 GLN A 34 -3.641 -3.467 5.618 1.00 0.00 O ATOM 458 NE2 GLN A 34 -2.771 -5.327 4.761 1.00 0.00 N ATOM 0 H GLN A 34 -1.953 0.837 3.243 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.894 -1.665 2.052 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.464 -1.852 4.505 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.100 -1.352 4.125 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.402 -3.344 2.711 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.750 -3.837 3.027 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.294 -5.781 3.982 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.020 -5.866 5.591 1.00 0.00 H new ATOM 467 N CYS A 35 -2.915 -1.906 0.584 1.00 0.00 N ATOM 468 CA CYS A 35 -3.936 -1.910 -0.435 1.00 0.00 C ATOM 469 C CYS A 35 -5.154 -2.633 0.084 1.00 0.00 C ATOM 470 O CYS A 35 -5.153 -3.870 0.221 1.00 0.00 O ATOM 471 CB CYS A 35 -3.442 -2.604 -1.704 1.00 0.00 C ATOM 472 SG CYS A 35 -1.976 -1.844 -2.443 1.00 0.00 S ATOM 0 H CYS A 35 -2.311 -2.728 0.571 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.184 -0.877 -0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.219 -3.645 -1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.246 -2.606 -2.440 1.00 0.00 H new ATOM 477 N LEU A 36 -6.164 -1.889 0.392 1.00 0.00 N ATOM 478 CA LEU A 36 -7.384 -2.442 0.884 1.00 0.00 C ATOM 479 C LEU A 36 -8.413 -2.342 -0.192 1.00 0.00 C ATOM 480 O LEU A 36 -8.811 -3.373 -0.731 1.00 0.00 O ATOM 481 CB LEU A 36 -7.877 -1.759 2.179 1.00 0.00 C ATOM 482 CG LEU A 36 -6.991 -1.885 3.438 1.00 0.00 C ATOM 483 CD1 LEU A 36 -6.553 -3.314 3.689 1.00 0.00 C ATOM 484 CD2 LEU A 36 -5.813 -0.928 3.422 1.00 0.00 C ATOM 485 OXT LEU A 36 -8.762 -1.202 -0.579 1.00 0.00 O ATOM 0 H LEU A 36 -6.167 -0.872 0.309 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.205 -3.484 1.149 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.012 -0.698 1.968 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.860 -2.164 2.419 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.618 -1.591 4.280 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.932 -3.352 4.584 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.431 -3.944 3.829 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.980 -3.674 2.835 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.225 -1.060 4.330 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.189 -1.134 2.552 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.178 0.098 3.372 1.00 0.00 H new