USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 161 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 21 GLN : amide:sc= -3.32! C(o=-2.5!,f=-4.2!) USER MOD Set 1.2: A 25 GLN :FLIP amide:sc= 0.796 F(o=-4.2!,f=-2.5) USER MOD Single : A 1 GLY N :NH3+ -179:sc= 0 (180deg=-0.000815) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -56:sc= 1.09 USER MOD Single : A 4 SER OG : rot -31:sc= 0.023 USER MOD Single : A 7 GLN : amide:sc= -4.59! C(o=-4.6!,f=-7.9!) USER MOD Single : A 10 SER OG : rot -50:sc= 0.38 USER MOD Single : A 12 SER OG : rot 180:sc= 0.185 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -7.35! C(o=-7.4!,f=-21!) USER MOD Single : A 20 SER OG : rot 43:sc= 0.0109 USER MOD Single : A 22 GLN : amide:sc= 0.0952 X(o=0.095,f=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.398 -12.945 -1.707 1.00 0.00 N ATOM 2 CA GLY A 1 0.585 -12.736 -3.170 1.00 0.00 C ATOM 3 C GLY A 1 -0.045 -11.444 -3.656 1.00 0.00 C ATOM 4 O GLY A 1 0.563 -10.702 -4.427 1.00 0.00 O ATOM 0 H1 GLY A 1 0.860 -13.832 -1.421 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.821 -12.150 -1.186 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.618 -12.999 -1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.651 -12.726 -3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.150 -13.575 -3.712 1.00 0.00 H new ATOM 10 N SER A 2 -1.266 -11.178 -3.206 1.00 0.00 N ATOM 11 CA SER A 2 -1.979 -9.968 -3.600 1.00 0.00 C ATOM 12 C SER A 2 -2.000 -8.954 -2.462 1.00 0.00 C ATOM 13 O SER A 2 -2.544 -9.220 -1.390 1.00 0.00 O ATOM 14 CB SER A 2 -3.409 -10.309 -4.020 1.00 0.00 C ATOM 15 OG SER A 2 -3.420 -11.285 -5.048 1.00 0.00 O ATOM 0 H SER A 2 -1.783 -11.783 -2.568 1.00 0.00 H new ATOM 0 HA SER A 2 -1.454 -9.526 -4.447 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.966 -10.677 -3.159 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.915 -9.407 -4.365 1.00 0.00 H new ATOM 0 HG SER A 2 -4.346 -11.487 -5.298 1.00 0.00 H new ATOM 21 N SER A 3 -1.401 -7.790 -2.700 1.00 0.00 N ATOM 22 CA SER A 3 -1.349 -6.736 -1.693 1.00 0.00 C ATOM 23 C SER A 3 -0.481 -7.162 -0.517 1.00 0.00 C ATOM 24 O SER A 3 -0.932 -7.860 0.390 1.00 0.00 O ATOM 25 CB SER A 3 -2.756 -6.378 -1.226 1.00 0.00 C ATOM 26 OG SER A 3 -2.871 -6.413 0.187 1.00 0.00 O ATOM 0 H SER A 3 -0.945 -7.554 -3.581 1.00 0.00 H new ATOM 0 HA SER A 3 -0.901 -5.849 -2.141 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.015 -5.383 -1.586 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.472 -7.073 -1.665 1.00 0.00 H new ATOM 0 HG SER A 3 -2.605 -7.297 0.515 1.00 0.00 H new ATOM 32 N SER A 4 0.771 -6.739 -0.551 1.00 0.00 N ATOM 33 CA SER A 4 1.724 -7.083 0.522 1.00 0.00 C ATOM 34 C SER A 4 1.410 -6.336 1.807 1.00 0.00 C ATOM 35 O SER A 4 1.877 -6.700 2.887 1.00 0.00 O ATOM 36 CB SER A 4 3.187 -6.813 0.127 1.00 0.00 C ATOM 37 OG SER A 4 4.075 -7.542 0.957 1.00 0.00 O ATOM 0 H SER A 4 1.161 -6.162 -1.296 1.00 0.00 H new ATOM 0 HA SER A 4 1.607 -8.154 0.686 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.344 -7.092 -0.915 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.399 -5.747 0.207 1.00 0.00 H new ATOM 0 HG SER A 4 3.677 -7.652 1.846 1.00 0.00 H new ATOM 43 N CYS A 5 0.600 -5.312 1.680 1.00 0.00 N ATOM 44 CA CYS A 5 0.184 -4.515 2.811 1.00 0.00 C ATOM 45 C CYS A 5 -1.316 -4.734 3.058 1.00 0.00 C ATOM 46 O CYS A 5 -2.126 -4.559 2.147 1.00 0.00 O ATOM 47 CB CYS A 5 0.483 -3.030 2.551 1.00 0.00 C ATOM 48 SG CYS A 5 2.213 -2.544 2.840 1.00 0.00 S ATOM 0 H CYS A 5 0.210 -5.007 0.788 1.00 0.00 H new ATOM 0 HA CYS A 5 0.738 -4.820 3.699 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.221 -2.795 1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.162 -2.426 3.189 1.00 0.00 H new ATOM 53 N PRO A 6 -1.706 -5.167 4.271 1.00 0.00 N ATOM 54 CA PRO A 6 -3.118 -5.463 4.594 1.00 0.00 C ATOM 55 C PRO A 6 -4.029 -4.241 4.814 1.00 0.00 C ATOM 56 O PRO A 6 -5.251 -4.388 4.855 1.00 0.00 O ATOM 57 CB PRO A 6 -3.006 -6.269 5.888 1.00 0.00 C ATOM 58 CG PRO A 6 -1.747 -5.790 6.522 1.00 0.00 C ATOM 59 CD PRO A 6 -0.801 -5.501 5.390 1.00 0.00 C ATOM 0 HA PRO A 6 -3.593 -5.971 3.755 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.866 -6.099 6.536 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.966 -7.339 5.686 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.926 -4.896 7.120 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.335 -6.545 7.192 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.131 -4.675 5.626 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.175 -6.363 5.158 1.00 0.00 H new ATOM 67 N GLN A 7 -3.458 -3.052 4.961 1.00 0.00 N ATOM 68 CA GLN A 7 -4.228 -1.849 5.179 1.00 0.00 C ATOM 69 C GLN A 7 -4.913 -1.404 3.900 1.00 0.00 C ATOM 70 O GLN A 7 -5.980 -0.791 3.932 1.00 0.00 O ATOM 71 CB GLN A 7 -3.301 -0.726 5.643 1.00 0.00 C ATOM 72 CG GLN A 7 -2.646 -0.907 7.007 1.00 0.00 C ATOM 73 CD GLN A 7 -2.830 -2.284 7.624 1.00 0.00 C ATOM 74 OE1 GLN A 7 -3.931 -2.836 7.640 1.00 0.00 O ATOM 75 NE2 GLN A 7 -1.746 -2.840 8.153 1.00 0.00 N ATOM 0 H GLN A 7 -2.450 -2.902 4.931 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.983 -2.063 5.936 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.513 -0.604 4.899 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.871 0.203 5.659 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.579 -0.707 6.912 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.051 -0.161 7.691 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.853 -2.349 8.119 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.807 -3.758 8.594 1.00 0.00 H new ATOM 84 N PHE A 8 -4.270 -1.681 2.776 1.00 0.00 N ATOM 85 CA PHE A 8 -4.789 -1.274 1.489 1.00 0.00 C ATOM 86 C PHE A 8 -4.555 -2.385 0.448 1.00 0.00 C ATOM 87 O PHE A 8 -3.414 -2.805 0.256 1.00 0.00 O ATOM 88 CB PHE A 8 -4.023 -0.009 1.096 1.00 0.00 C ATOM 89 CG PHE A 8 -3.695 0.880 2.265 1.00 0.00 C ATOM 90 CD1 PHE A 8 -4.609 1.805 2.745 1.00 0.00 C ATOM 91 CD2 PHE A 8 -2.468 0.771 2.905 1.00 0.00 C ATOM 92 CE1 PHE A 8 -4.303 2.590 3.826 1.00 0.00 C ATOM 93 CE2 PHE A 8 -2.167 1.560 3.988 1.00 0.00 C ATOM 94 CZ PHE A 8 -3.085 2.470 4.453 1.00 0.00 C ATOM 0 H PHE A 8 -3.386 -2.188 2.734 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.862 -1.087 1.534 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.098 -0.295 0.596 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.614 0.555 0.375 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.570 1.908 2.263 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.741 0.057 2.547 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.024 3.308 4.188 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.208 1.465 4.475 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.851 3.088 5.307 1.00 0.00 H new ATOM 104 N PRO A 9 -5.609 -2.906 -0.229 1.00 0.00 N ATOM 105 CA PRO A 9 -5.434 -3.986 -1.214 1.00 0.00 C ATOM 106 C PRO A 9 -5.007 -3.522 -2.606 1.00 0.00 C ATOM 107 O PRO A 9 -4.687 -4.338 -3.471 1.00 0.00 O ATOM 108 CB PRO A 9 -6.820 -4.621 -1.271 1.00 0.00 C ATOM 109 CG PRO A 9 -7.768 -3.504 -0.978 1.00 0.00 C ATOM 110 CD PRO A 9 -7.042 -2.552 -0.054 1.00 0.00 C ATOM 0 HA PRO A 9 -4.628 -4.655 -0.913 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.014 -5.057 -2.251 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.917 -5.423 -0.540 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.068 -2.999 -1.896 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.677 -3.880 -0.510 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.232 -1.513 -0.322 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.361 -2.678 0.981 1.00 0.00 H new ATOM 118 N SER A 10 -5.032 -2.227 -2.819 1.00 0.00 N ATOM 119 CA SER A 10 -4.677 -1.643 -4.117 1.00 0.00 C ATOM 120 C SER A 10 -3.331 -0.908 -4.107 1.00 0.00 C ATOM 121 O SER A 10 -3.030 -0.170 -5.046 1.00 0.00 O ATOM 122 CB SER A 10 -5.779 -0.688 -4.582 1.00 0.00 C ATOM 123 OG SER A 10 -5.670 -0.419 -5.968 1.00 0.00 O ATOM 0 H SER A 10 -5.295 -1.542 -2.111 1.00 0.00 H new ATOM 0 HA SER A 10 -4.577 -2.477 -4.812 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.755 -1.123 -4.369 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.716 0.245 -4.021 1.00 0.00 H new ATOM 0 HG SER A 10 -4.751 -0.151 -6.178 1.00 0.00 H new ATOM 129 N CYS A 11 -2.542 -1.057 -3.046 1.00 0.00 N ATOM 130 CA CYS A 11 -1.278 -0.351 -2.948 1.00 0.00 C ATOM 131 C CYS A 11 -0.303 -0.757 -4.046 1.00 0.00 C ATOM 132 O CYS A 11 0.175 -1.891 -4.071 1.00 0.00 O ATOM 133 CB CYS A 11 -0.627 -0.618 -1.594 1.00 0.00 C ATOM 134 SG CYS A 11 0.782 0.480 -1.262 1.00 0.00 S ATOM 0 H CYS A 11 -2.758 -1.657 -2.250 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.502 0.710 -3.061 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.371 -0.494 -0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.291 -1.654 -1.555 1.00 0.00 H new ATOM 139 N SER A 12 0.031 0.184 -4.930 1.00 0.00 N ATOM 140 CA SER A 12 0.992 -0.085 -5.987 1.00 0.00 C ATOM 141 C SER A 12 2.270 -0.612 -5.378 1.00 0.00 C ATOM 142 O SER A 12 2.658 -0.167 -4.297 1.00 0.00 O ATOM 143 CB SER A 12 1.291 1.186 -6.778 1.00 0.00 C ATOM 144 OG SER A 12 2.527 1.087 -7.465 1.00 0.00 O ATOM 0 H SER A 12 -0.349 1.130 -4.931 1.00 0.00 H new ATOM 0 HA SER A 12 0.570 -0.826 -6.666 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.489 1.369 -7.493 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.316 2.040 -6.102 1.00 0.00 H new ATOM 0 HG SER A 12 2.691 1.914 -7.964 1.00 0.00 H new ATOM 150 N PRO A 13 2.968 -1.554 -6.035 1.00 0.00 N ATOM 151 CA PRO A 13 4.205 -2.067 -5.481 1.00 0.00 C ATOM 152 C PRO A 13 5.104 -0.911 -5.049 1.00 0.00 C ATOM 153 O PRO A 13 5.891 -1.032 -4.105 1.00 0.00 O ATOM 154 CB PRO A 13 4.846 -2.870 -6.641 1.00 0.00 C ATOM 155 CG PRO A 13 3.986 -2.622 -7.840 1.00 0.00 C ATOM 156 CD PRO A 13 2.641 -2.175 -7.336 1.00 0.00 C ATOM 0 HA PRO A 13 4.050 -2.685 -4.597 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.870 -2.544 -6.822 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.887 -3.933 -6.404 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.430 -1.860 -8.481 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.891 -3.527 -8.440 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.170 -1.465 -8.016 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.953 -3.013 -7.223 1.00 0.00 H new ATOM 164 N SER A 14 4.956 0.230 -5.731 1.00 0.00 N ATOM 165 CA SER A 14 5.759 1.407 -5.413 1.00 0.00 C ATOM 166 C SER A 14 5.404 1.995 -4.052 1.00 0.00 C ATOM 167 O SER A 14 6.281 2.455 -3.322 1.00 0.00 O ATOM 168 CB SER A 14 5.619 2.469 -6.506 1.00 0.00 C ATOM 169 OG SER A 14 6.689 2.388 -7.432 1.00 0.00 O ATOM 0 H SER A 14 4.295 0.359 -6.497 1.00 0.00 H new ATOM 0 HA SER A 14 6.798 1.082 -5.366 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.671 2.337 -7.028 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.598 3.461 -6.054 1.00 0.00 H new ATOM 0 HG SER A 14 6.577 3.075 -8.122 1.00 0.00 H new ATOM 175 N CYS A 15 4.126 1.974 -3.711 1.00 0.00 N ATOM 176 CA CYS A 15 3.678 2.503 -2.433 1.00 0.00 C ATOM 177 C CYS A 15 3.722 1.439 -1.345 1.00 0.00 C ATOM 178 O CYS A 15 3.177 1.636 -0.260 1.00 0.00 O ATOM 179 CB CYS A 15 2.271 3.086 -2.549 1.00 0.00 C ATOM 180 SG CYS A 15 2.184 4.558 -3.614 1.00 0.00 S ATOM 0 H CYS A 15 3.382 1.598 -4.299 1.00 0.00 H new ATOM 0 HA CYS A 15 4.363 3.302 -2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.601 2.322 -2.942 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.910 3.345 -1.554 1.00 0.00 H new ATOM 185 N ALA A 16 4.370 0.308 -1.626 1.00 0.00 N ATOM 186 CA ALA A 16 4.457 -0.759 -0.637 1.00 0.00 C ATOM 187 C ALA A 16 5.921 -1.157 -0.427 1.00 0.00 C ATOM 188 O ALA A 16 6.766 -0.850 -1.267 1.00 0.00 O ATOM 189 CB ALA A 16 3.606 -1.946 -1.075 1.00 0.00 C ATOM 0 H ALA A 16 4.833 0.112 -2.513 1.00 0.00 H new ATOM 0 HA ALA A 16 4.067 -0.406 0.318 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.677 -2.739 -0.330 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.567 -1.632 -1.173 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.965 -2.317 -2.035 1.00 0.00 H new ATOM 195 N PRO A 17 6.270 -1.809 0.705 1.00 0.00 N ATOM 196 CA PRO A 17 5.335 -2.215 1.761 1.00 0.00 C ATOM 197 C PRO A 17 5.241 -1.263 2.960 1.00 0.00 C ATOM 198 O PRO A 17 4.857 -1.691 4.046 1.00 0.00 O ATOM 199 CB PRO A 17 5.979 -3.507 2.216 1.00 0.00 C ATOM 200 CG PRO A 17 7.431 -3.170 2.212 1.00 0.00 C ATOM 201 CD PRO A 17 7.640 -2.258 1.026 1.00 0.00 C ATOM 0 HA PRO A 17 4.311 -2.260 1.390 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.635 -3.804 3.207 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.753 -4.332 1.540 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.720 -2.677 3.140 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.041 -4.069 2.126 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.292 -1.420 1.272 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.099 -2.784 0.189 1.00 0.00 H new ATOM 209 N GLN A 18 5.571 0.010 2.788 1.00 0.00 N ATOM 210 CA GLN A 18 5.479 0.965 3.892 1.00 0.00 C ATOM 211 C GLN A 18 4.081 0.950 4.496 1.00 0.00 C ATOM 212 O GLN A 18 3.870 1.331 5.648 1.00 0.00 O ATOM 213 CB GLN A 18 5.823 2.355 3.396 1.00 0.00 C ATOM 214 CG GLN A 18 4.906 2.902 2.316 1.00 0.00 C ATOM 215 CD GLN A 18 5.374 2.533 0.922 1.00 0.00 C ATOM 216 OE1 GLN A 18 5.613 1.364 0.623 1.00 0.00 O ATOM 217 NE2 GLN A 18 5.513 3.534 0.061 1.00 0.00 N ATOM 0 H GLN A 18 5.901 0.405 1.907 1.00 0.00 H new ATOM 0 HA GLN A 18 6.189 0.677 4.667 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.808 3.040 4.244 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.843 2.344 3.013 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.897 2.520 2.471 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.852 3.987 2.403 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.304 4.489 0.351 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.829 3.348 -0.891 1.00 0.00 H new ATOM 226 N CYS A 19 3.146 0.470 3.701 1.00 0.00 N ATOM 227 CA CYS A 19 1.751 0.338 4.103 1.00 0.00 C ATOM 228 C CYS A 19 1.131 1.657 4.573 1.00 0.00 C ATOM 229 O CYS A 19 0.474 1.694 5.615 1.00 0.00 O ATOM 230 CB CYS A 19 1.608 -0.705 5.213 1.00 0.00 C ATOM 231 SG CYS A 19 2.330 -2.344 4.857 1.00 0.00 S ATOM 0 H CYS A 19 3.330 0.156 2.748 1.00 0.00 H new ATOM 0 HA CYS A 19 1.211 0.020 3.211 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.073 -0.312 6.117 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.548 -0.835 5.430 1.00 0.00 H new ATOM 236 N SER A 20 1.318 2.738 3.817 1.00 0.00 N ATOM 237 CA SER A 20 0.734 4.024 4.202 1.00 0.00 C ATOM 238 C SER A 20 -0.322 4.479 3.194 1.00 0.00 C ATOM 239 O SER A 20 -0.058 4.560 1.994 1.00 0.00 O ATOM 240 CB SER A 20 1.806 5.102 4.334 1.00 0.00 C ATOM 241 OG SER A 20 2.704 5.069 3.239 1.00 0.00 O ATOM 0 H SER A 20 1.858 2.752 2.952 1.00 0.00 H new ATOM 0 HA SER A 20 0.257 3.878 5.171 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.334 6.083 4.391 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.357 4.959 5.264 1.00 0.00 H new ATOM 0 HG SER A 20 2.201 4.944 2.407 1.00 0.00 H new ATOM 247 N GLN A 21 -1.521 4.775 3.696 1.00 0.00 N ATOM 248 CA GLN A 21 -2.625 5.223 2.862 1.00 0.00 C ATOM 249 C GLN A 21 -2.222 6.391 1.970 1.00 0.00 C ATOM 250 O GLN A 21 -2.733 6.545 0.861 1.00 0.00 O ATOM 251 CB GLN A 21 -3.824 5.635 3.725 1.00 0.00 C ATOM 252 CG GLN A 21 -5.060 5.877 2.890 1.00 0.00 C ATOM 253 CD GLN A 21 -5.315 7.343 2.547 1.00 0.00 C ATOM 254 OE1 GLN A 21 -6.374 7.680 2.019 1.00 0.00 O ATOM 255 NE2 GLN A 21 -4.361 8.227 2.838 1.00 0.00 N ATOM 0 H GLN A 21 -1.749 4.710 4.688 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.904 4.383 2.226 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.028 4.856 4.459 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.578 6.540 4.281 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.974 5.310 1.963 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.926 5.486 3.424 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -3.494 7.916 3.276 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -4.498 9.215 2.623 1.00 0.00 H new ATOM 264 N GLN A 22 -1.332 7.230 2.475 1.00 0.00 N ATOM 265 CA GLN A 22 -0.891 8.412 1.735 1.00 0.00 C ATOM 266 C GLN A 22 -0.431 8.067 0.317 1.00 0.00 C ATOM 267 O GLN A 22 -0.927 8.642 -0.652 1.00 0.00 O ATOM 268 CB GLN A 22 0.222 9.168 2.486 1.00 0.00 C ATOM 269 CG GLN A 22 -0.305 10.105 3.562 1.00 0.00 C ATOM 270 CD GLN A 22 0.433 11.429 3.594 1.00 0.00 C ATOM 271 OE1 GLN A 22 1.348 11.623 4.394 1.00 0.00 O ATOM 272 NE2 GLN A 22 0.036 12.348 2.722 1.00 0.00 N ATOM 0 H GLN A 22 -0.899 7.119 3.392 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.760 9.066 1.655 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.898 8.445 2.943 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.808 9.743 1.769 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.366 10.288 3.391 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.218 9.621 4.535 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.727 12.143 2.077 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.494 13.259 2.697 1.00 0.00 H new ATOM 281 N CYS A 23 0.516 7.144 0.187 1.00 0.00 N ATOM 282 CA CYS A 23 1.018 6.766 -1.126 1.00 0.00 C ATOM 283 C CYS A 23 0.081 5.786 -1.828 1.00 0.00 C ATOM 284 O CYS A 23 -0.236 5.960 -3.005 1.00 0.00 O ATOM 285 CB CYS A 23 2.426 6.166 -1.013 1.00 0.00 C ATOM 286 SG CYS A 23 3.283 5.944 -2.613 1.00 0.00 S ATOM 0 H CYS A 23 0.947 6.649 0.968 1.00 0.00 H new ATOM 0 HA CYS A 23 1.066 7.672 -1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.032 6.810 -0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.357 5.199 -0.514 1.00 0.00 H new ATOM 291 N CYS A 24 -0.339 4.743 -1.118 1.00 0.00 N ATOM 292 CA CYS A 24 -1.207 3.732 -1.709 1.00 0.00 C ATOM 293 C CYS A 24 -2.556 4.321 -2.118 1.00 0.00 C ATOM 294 O CYS A 24 -3.145 3.903 -3.114 1.00 0.00 O ATOM 295 CB CYS A 24 -1.439 2.567 -0.740 1.00 0.00 C ATOM 296 SG CYS A 24 0.073 1.883 0.030 1.00 0.00 S ATOM 0 H CYS A 24 -0.095 4.577 -0.142 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.699 3.363 -2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.111 2.901 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.949 1.766 -1.275 1.00 0.00 H new ATOM 301 N GLN A 25 -3.058 5.270 -1.332 1.00 0.00 N ATOM 302 CA GLN A 25 -4.362 5.870 -1.621 1.00 0.00 C ATOM 303 C GLN A 25 -4.272 7.233 -2.306 1.00 0.00 C ATOM 304 O GLN A 25 -4.560 7.354 -3.496 1.00 0.00 O ATOM 305 CB GLN A 25 -5.172 5.977 -0.326 1.00 0.00 C ATOM 306 CG GLN A 25 -6.538 5.348 -0.438 1.00 0.00 C ATOM 307 CD GLN A 25 -7.632 6.357 -0.720 1.00 0.00 C ATOM 308 OE1 GLN A 25 -8.309 6.197 -1.851 1.00 0.00 O flip ATOM 309 NE2 GLN A 25 -7.868 7.272 0.070 1.00 0.00 N flip ATOM 0 H GLN A 25 -2.592 5.637 -0.502 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.863 5.212 -2.330 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.621 5.497 0.483 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.282 7.028 -0.057 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.525 4.603 -1.233 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.767 4.821 0.489 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.323 7.358 0.928 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.608 7.944 -0.134 1.00 0.00 H new ATOM 318 N GLN A 26 -3.878 8.241 -1.560 1.00 0.00 N ATOM 319 CA GLN A 26 -3.753 9.595 -2.091 1.00 0.00 C ATOM 320 C GLN A 26 -3.012 10.499 -1.105 1.00 0.00 C ATOM 321 O GLN A 26 -2.797 10.117 0.044 1.00 0.00 O ATOM 322 CB GLN A 26 -5.141 10.165 -2.386 1.00 0.00 C ATOM 323 CG GLN A 26 -5.649 9.826 -3.774 1.00 0.00 C ATOM 324 CD GLN A 26 -6.180 11.037 -4.517 1.00 0.00 C ATOM 325 OE1 GLN A 26 -7.300 11.487 -4.272 1.00 0.00 O ATOM 326 NE2 GLN A 26 -5.378 11.569 -5.431 1.00 0.00 N ATOM 0 H GLN A 26 -3.635 8.154 -0.573 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.177 9.554 -3.015 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.846 9.786 -1.646 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.112 11.249 -2.272 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.842 9.376 -4.352 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.439 9.079 -3.695 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.458 11.163 -5.601 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.682 12.384 -5.964 1.00 0.00 H new ATOM 335 N PRO A 27 -2.611 11.717 -1.527 1.00 0.00 N ATOM 336 CA PRO A 27 -1.896 12.651 -0.645 1.00 0.00 C ATOM 337 C PRO A 27 -2.754 13.103 0.532 1.00 0.00 C ATOM 338 O PRO A 27 -3.980 12.873 0.493 1.00 0.00 O ATOM 339 CB PRO A 27 -1.572 13.838 -1.557 1.00 0.00 C ATOM 340 CG PRO A 27 -2.563 13.754 -2.663 1.00 0.00 C ATOM 341 CD PRO A 27 -2.815 12.289 -2.875 1.00 0.00 C ATOM 342 OXT PRO A 27 -2.191 13.684 1.483 1.00 0.00 O ATOM 0 HA PRO A 27 -1.014 12.192 -0.199 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -1.658 14.783 -1.021 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -0.552 13.778 -1.936 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -3.484 14.276 -2.403 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.178 14.220 -3.570 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.824 12.102 -3.244 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -2.125 11.862 -3.603 1.00 0.00 H new TER 350 PRO A 27