USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 152 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 16 THR OG1 : rot 68:sc= 0.509 USER MOD Set 1.2: A 18 SER OG : rot -141:sc= 1.02 USER MOD Set 1.3: A 23 THR OG1 : rot -109:sc= 1.65 USER MOD Single : A 1 CYS N :NH3+ -172:sc= -0.0216 (180deg=-0.11) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0153 F(o=-1.8!,f=-0.015) USER MOD Single : A 12 THR OG1 : rot 95:sc= 1.3 USER MOD Single : A 25 ASN : amide:sc= -0.421 K(o=-0.42,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.841 2.020 -5.621 1.00 0.00 N ATOM 2 CA CYS A 1 4.263 0.632 -5.508 1.00 0.00 C ATOM 3 C CYS A 1 3.883 -0.133 -6.762 1.00 0.00 C ATOM 4 O CYS A 1 4.470 -1.167 -7.070 1.00 0.00 O ATOM 5 CB CYS A 1 3.608 -0.020 -4.283 1.00 0.00 C ATOM 6 SG CYS A 1 3.688 1.015 -2.788 1.00 0.00 S ATOM 0 H1 CYS A 1 4.223 2.565 -4.822 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.196 2.419 -6.513 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.802 2.069 -5.609 1.00 0.00 H new ATOM 0 HA CYS A 1 5.346 0.604 -5.389 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.564 -0.238 -4.510 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.096 -0.974 -4.083 1.00 0.00 H new ATOM 11 N GLY A 2 2.867 0.369 -7.463 1.00 0.00 N ATOM 12 CA GLY A 2 2.388 -0.304 -8.654 1.00 0.00 C ATOM 13 C GLY A 2 1.786 -1.632 -8.271 1.00 0.00 C ATOM 14 O GLY A 2 1.841 -2.607 -9.017 1.00 0.00 O ATOM 0 H GLY A 2 2.370 1.228 -7.226 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.645 0.313 -9.159 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.209 -0.453 -9.356 1.00 0.00 H new ATOM 18 N GLU A 3 1.237 -1.652 -7.067 1.00 0.00 N ATOM 19 CA GLU A 3 0.642 -2.840 -6.499 1.00 0.00 C ATOM 20 C GLU A 3 -0.746 -2.537 -5.958 1.00 0.00 C ATOM 21 O GLU A 3 -1.023 -1.417 -5.522 1.00 0.00 O ATOM 22 CB GLU A 3 1.528 -3.352 -5.363 1.00 0.00 C ATOM 23 CG GLU A 3 1.050 -4.658 -4.773 1.00 0.00 C ATOM 24 CD GLU A 3 1.842 -5.101 -3.564 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.734 -4.354 -3.106 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.564 -6.201 -3.060 1.00 0.00 O ATOM 0 H GLU A 3 1.194 -0.836 -6.456 1.00 0.00 H new ATOM 0 HA GLU A 3 0.556 -3.598 -7.278 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.545 -3.480 -5.734 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.568 -2.599 -4.576 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.001 -4.559 -4.494 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.104 -5.434 -5.537 1.00 0.00 H new ATOM 33 N THR A 4 -1.600 -3.542 -5.968 1.00 0.00 N ATOM 34 CA THR A 4 -2.948 -3.401 -5.457 1.00 0.00 C ATOM 35 C THR A 4 -3.127 -4.226 -4.199 1.00 0.00 C ATOM 36 O THR A 4 -2.635 -5.348 -4.114 1.00 0.00 O ATOM 37 CB THR A 4 -4.011 -3.849 -6.469 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.690 -5.154 -6.969 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.132 -2.863 -7.623 1.00 0.00 C ATOM 0 H THR A 4 -1.381 -4.471 -6.327 1.00 0.00 H new ATOM 0 HA THR A 4 -3.084 -2.339 -5.250 1.00 0.00 H new ATOM 0 HB THR A 4 -4.972 -3.883 -5.956 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.373 -5.435 -7.613 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.894 -3.211 -8.321 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.414 -1.884 -7.237 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.175 -2.787 -8.139 1.00 0.00 H new ATOM 47 N CYS A 5 -3.864 -3.694 -3.245 1.00 0.00 N ATOM 48 CA CYS A 5 -4.124 -4.428 -2.018 1.00 0.00 C ATOM 49 C CYS A 5 -5.601 -4.725 -1.919 1.00 0.00 C ATOM 50 O CYS A 5 -6.235 -4.525 -0.886 1.00 0.00 O ATOM 51 CB CYS A 5 -3.623 -3.693 -0.771 1.00 0.00 C ATOM 52 SG CYS A 5 -4.496 -2.150 -0.356 1.00 0.00 S ATOM 0 H CYS A 5 -4.290 -2.768 -3.291 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.564 -5.362 -2.060 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.696 -4.370 0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.566 -3.465 -0.907 1.00 0.00 H new ATOM 57 N VAL A 6 -6.138 -5.217 -3.021 1.00 0.00 N ATOM 58 CA VAL A 6 -7.545 -5.572 -3.105 1.00 0.00 C ATOM 59 C VAL A 6 -7.877 -6.594 -2.021 1.00 0.00 C ATOM 60 O VAL A 6 -8.979 -6.606 -1.474 1.00 0.00 O ATOM 61 CB VAL A 6 -7.905 -6.144 -4.492 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.412 -6.242 -4.657 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.300 -5.292 -5.599 1.00 0.00 C ATOM 0 H VAL A 6 -5.614 -5.382 -3.881 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.133 -4.667 -2.956 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.486 -7.148 -4.565 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.645 -6.648 -5.642 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.820 -6.898 -3.888 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.854 -5.250 -4.559 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.566 -5.713 -6.569 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.685 -4.275 -5.527 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.215 -5.277 -5.495 1.00 0.00 H new ATOM 73 N GLY A 7 -6.894 -7.429 -1.696 1.00 0.00 N ATOM 74 CA GLY A 7 -7.069 -8.421 -0.658 1.00 0.00 C ATOM 75 C GLY A 7 -6.499 -7.955 0.672 1.00 0.00 C ATOM 76 O GLY A 7 -6.200 -8.770 1.542 1.00 0.00 O ATOM 0 H GLY A 7 -5.975 -7.433 -2.138 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.130 -8.641 -0.541 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.582 -9.349 -0.957 1.00 0.00 H new ATOM 80 N GLY A 8 -6.346 -6.637 0.818 1.00 0.00 N ATOM 81 CA GLY A 8 -5.815 -6.066 2.046 1.00 0.00 C ATOM 82 C GLY A 8 -4.409 -6.535 2.349 1.00 0.00 C ATOM 83 O GLY A 8 -4.074 -6.809 3.499 1.00 0.00 O ATOM 0 H GLY A 8 -6.583 -5.952 0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.822 -4.979 1.969 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.469 -6.331 2.877 1.00 0.00 H new ATOM 87 N THR A 9 -3.585 -6.637 1.318 1.00 0.00 N ATOM 88 CA THR A 9 -2.214 -7.091 1.488 1.00 0.00 C ATOM 89 C THR A 9 -1.284 -6.452 0.466 1.00 0.00 C ATOM 90 O THR A 9 -1.675 -6.222 -0.677 1.00 0.00 O ATOM 91 CB THR A 9 -2.134 -8.626 1.367 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.304 -9.123 0.698 1.00 0.00 O ATOM 93 CG2 THR A 9 -2.006 -9.278 2.736 1.00 0.00 C ATOM 0 H THR A 9 -3.841 -6.412 0.357 1.00 0.00 H new ATOM 0 HA THR A 9 -1.892 -6.788 2.484 1.00 0.00 H new ATOM 0 HB THR A 9 -1.247 -8.877 0.786 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.248 -10.098 0.622 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.952 -10.360 2.620 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.101 -8.920 3.226 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.874 -9.021 3.344 1.00 0.00 H new ATOM 101 N CYS A 10 -0.056 -6.170 0.889 1.00 0.00 N ATOM 102 CA CYS A 10 0.944 -5.566 0.018 1.00 0.00 C ATOM 103 C CYS A 10 2.277 -6.283 0.187 1.00 0.00 C ATOM 104 O CYS A 10 2.713 -6.548 1.309 1.00 0.00 O ATOM 105 CB CYS A 10 1.125 -4.077 0.327 1.00 0.00 C ATOM 106 SG CYS A 10 -0.381 -3.070 0.119 1.00 0.00 S ATOM 0 H CYS A 10 0.272 -6.352 1.838 1.00 0.00 H new ATOM 0 HA CYS A 10 0.597 -5.664 -1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.477 -3.973 1.353 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.906 -3.677 -0.320 1.00 0.00 H new ATOM 111 N ASN A 11 2.903 -6.605 -0.929 1.00 0.00 N ATOM 112 CA ASN A 11 4.180 -7.299 -0.935 1.00 0.00 C ATOM 113 C ASN A 11 5.331 -6.305 -0.912 1.00 0.00 C ATOM 114 O ASN A 11 6.375 -6.572 -0.315 1.00 0.00 O ATOM 115 CB ASN A 11 4.309 -8.212 -2.162 1.00 0.00 C ATOM 116 CG ASN A 11 3.401 -9.432 -2.109 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.511 -9.482 -1.128 1.00 0.00 O flip ATOM 118 ND2 ASN A 11 3.495 -10.324 -2.952 1.00 0.00 N flip ATOM 0 H ASN A 11 2.541 -6.393 -1.859 1.00 0.00 H new ATOM 0 HA ASN A 11 4.224 -7.916 -0.037 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.079 -7.637 -3.059 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.344 -8.543 -2.252 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.192 -10.253 -3.694 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.876 -11.134 -2.909 1.00 0.00 H new ATOM 125 N THR A 12 5.144 -5.164 -1.574 1.00 0.00 N ATOM 126 CA THR A 12 6.181 -4.142 -1.628 1.00 0.00 C ATOM 127 C THR A 12 6.511 -3.635 -0.225 1.00 0.00 C ATOM 128 O THR A 12 5.641 -3.122 0.486 1.00 0.00 O ATOM 129 CB THR A 12 5.760 -2.947 -2.493 1.00 0.00 C ATOM 130 OG1 THR A 12 5.076 -3.402 -3.669 1.00 0.00 O ATOM 131 CG2 THR A 12 6.980 -2.135 -2.911 1.00 0.00 C ATOM 0 H THR A 12 4.289 -4.927 -2.077 1.00 0.00 H new ATOM 0 HA THR A 12 7.059 -4.609 -2.074 1.00 0.00 H new ATOM 0 HB THR A 12 5.093 -2.319 -1.902 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.109 -3.393 -3.509 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.663 -1.291 -3.524 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.493 -1.766 -2.023 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.658 -2.766 -3.485 1.00 0.00 H new ATOM 139 N PRO A 13 7.771 -3.786 0.202 1.00 0.00 N ATOM 140 CA PRO A 13 8.204 -3.359 1.528 1.00 0.00 C ATOM 141 C PRO A 13 8.102 -1.854 1.731 1.00 0.00 C ATOM 142 O PRO A 13 8.816 -1.068 1.097 1.00 0.00 O ATOM 143 CB PRO A 13 9.666 -3.797 1.601 1.00 0.00 C ATOM 144 CG PRO A 13 9.831 -4.805 0.514 1.00 0.00 C ATOM 145 CD PRO A 13 8.864 -4.404 -0.561 1.00 0.00 C ATOM 0 HA PRO A 13 7.573 -3.795 2.303 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.338 -2.951 1.457 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.899 -4.227 2.575 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.854 -4.811 0.138 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.618 -5.811 0.877 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.311 -3.704 -1.267 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.520 -5.263 -1.137 1.00 0.00 H new ATOM 153 N GLY A 14 7.208 -1.466 2.622 1.00 0.00 N ATOM 154 CA GLY A 14 7.009 -0.068 2.920 1.00 0.00 C ATOM 155 C GLY A 14 5.708 0.443 2.361 1.00 0.00 C ATOM 156 O GLY A 14 5.362 1.610 2.534 1.00 0.00 O ATOM 0 H GLY A 14 6.610 -2.103 3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.023 0.079 4.000 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.835 0.513 2.508 1.00 0.00 H new ATOM 160 N CYS A 15 4.989 -0.430 1.679 1.00 0.00 N ATOM 161 CA CYS A 15 3.717 -0.049 1.087 1.00 0.00 C ATOM 162 C CYS A 15 2.543 -0.396 1.994 1.00 0.00 C ATOM 163 O CYS A 15 2.343 -1.552 2.374 1.00 0.00 O ATOM 164 CB CYS A 15 3.561 -0.694 -0.288 1.00 0.00 C ATOM 165 SG CYS A 15 4.785 -0.086 -1.490 1.00 0.00 S ATOM 0 H CYS A 15 5.260 -1.401 1.521 1.00 0.00 H new ATOM 0 HA CYS A 15 3.714 1.034 0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.659 -1.775 -0.191 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.558 -0.497 -0.666 1.00 0.00 H new ATOM 170 N THR A 16 1.769 0.624 2.319 1.00 0.00 N ATOM 171 CA THR A 16 0.596 0.486 3.158 1.00 0.00 C ATOM 172 C THR A 16 -0.638 0.261 2.297 1.00 0.00 C ATOM 173 O THR A 16 -0.737 0.800 1.194 1.00 0.00 O ATOM 174 CB THR A 16 0.397 1.741 4.026 1.00 0.00 C ATOM 175 OG1 THR A 16 0.738 2.916 3.274 1.00 0.00 O ATOM 176 CG2 THR A 16 1.247 1.670 5.283 1.00 0.00 C ATOM 0 H THR A 16 1.940 1.579 2.004 1.00 0.00 H new ATOM 0 HA THR A 16 0.743 -0.373 3.812 1.00 0.00 H new ATOM 0 HB THR A 16 -0.651 1.791 4.320 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.088 3.042 2.551 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.089 2.568 5.880 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.964 0.793 5.865 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.299 1.598 5.007 1.00 0.00 H new ATOM 184 N CYS A 17 -1.575 -0.532 2.783 1.00 0.00 N ATOM 185 CA CYS A 17 -2.778 -0.795 2.020 1.00 0.00 C ATOM 186 C CYS A 17 -3.711 0.406 2.034 1.00 0.00 C ATOM 187 O CYS A 17 -3.974 1.010 3.075 1.00 0.00 O ATOM 188 CB CYS A 17 -3.516 -2.030 2.538 1.00 0.00 C ATOM 189 SG CYS A 17 -5.026 -2.433 1.590 1.00 0.00 S ATOM 0 H CYS A 17 -1.527 -0.998 3.689 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.466 -0.987 0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.840 -2.885 2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.785 -1.871 3.582 1.00 0.00 H new ATOM 194 N SER A 18 -4.211 0.724 0.864 1.00 0.00 N ATOM 195 CA SER A 18 -5.136 1.815 0.654 1.00 0.00 C ATOM 196 C SER A 18 -6.048 1.392 -0.481 1.00 0.00 C ATOM 197 O SER A 18 -5.950 1.901 -1.599 1.00 0.00 O ATOM 198 CB SER A 18 -4.383 3.103 0.316 1.00 0.00 C ATOM 199 OG SER A 18 -3.418 3.396 1.317 1.00 0.00 O ATOM 0 H SER A 18 -3.981 0.219 0.008 1.00 0.00 H new ATOM 0 HA SER A 18 -5.715 2.024 1.554 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.891 3.000 -0.651 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.087 3.930 0.229 1.00 0.00 H new ATOM 0 HG SER A 18 -3.397 4.362 1.479 1.00 0.00 H new ATOM 205 N TRP A 19 -6.867 0.382 -0.171 1.00 0.00 N ATOM 206 CA TRP A 19 -7.781 -0.257 -1.118 1.00 0.00 C ATOM 207 C TRP A 19 -8.246 0.675 -2.236 1.00 0.00 C ATOM 208 O TRP A 19 -8.701 1.793 -1.988 1.00 0.00 O ATOM 209 CB TRP A 19 -9.002 -0.833 -0.391 1.00 0.00 C ATOM 210 CG TRP A 19 -9.644 -1.937 -1.172 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.433 -3.275 -1.022 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.553 -1.793 -2.267 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.158 -3.972 -1.956 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.855 -3.084 -2.732 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.143 -0.693 -2.897 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.717 -3.304 -3.803 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.991 -0.912 -3.959 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.271 -2.206 -4.403 1.00 0.00 C ATOM 0 H TRP A 19 -6.913 -0.021 0.765 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.211 -1.061 -1.585 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.700 -1.208 0.587 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.729 -0.040 -0.217 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.790 -3.721 -0.278 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.175 -4.987 -2.056 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.937 0.311 -2.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.940 -4.303 -4.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.447 -0.069 -4.457 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.940 -2.343 -5.239 1.00 0.00 H new ATOM 229 N PRO A 20 -8.128 0.212 -3.494 1.00 0.00 N ATOM 230 CA PRO A 20 -7.596 -1.108 -3.825 1.00 0.00 C ATOM 231 C PRO A 20 -6.128 -1.079 -4.238 1.00 0.00 C ATOM 232 O PRO A 20 -5.674 -1.948 -4.974 1.00 0.00 O ATOM 233 CB PRO A 20 -8.455 -1.473 -5.031 1.00 0.00 C ATOM 234 CG PRO A 20 -8.703 -0.171 -5.733 1.00 0.00 C ATOM 235 CD PRO A 20 -8.517 0.935 -4.711 1.00 0.00 C ATOM 0 HA PRO A 20 -7.631 -1.798 -2.982 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.943 -2.182 -5.682 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.390 -1.941 -4.723 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.011 -0.045 -6.566 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.710 -0.144 -6.149 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.748 1.643 -5.021 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.435 1.505 -4.564 1.00 0.00 H new ATOM 243 N VAL A 21 -5.397 -0.069 -3.802 1.00 0.00 N ATOM 244 CA VAL A 21 -3.999 0.069 -4.196 1.00 0.00 C ATOM 245 C VAL A 21 -3.051 0.294 -3.021 1.00 0.00 C ATOM 246 O VAL A 21 -3.412 0.895 -2.014 1.00 0.00 O ATOM 247 CB VAL A 21 -3.848 1.222 -5.206 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.177 0.741 -6.612 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.765 2.373 -4.822 1.00 0.00 C ATOM 0 H VAL A 21 -5.740 0.664 -3.181 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.716 -0.880 -4.651 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.815 1.569 -5.188 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.066 1.567 -7.314 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.498 -0.065 -6.889 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.204 0.376 -6.641 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.652 3.184 -5.541 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.799 2.030 -4.822 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.502 2.731 -3.827 1.00 0.00 H new ATOM 259 N CYS A 22 -1.829 -0.200 -3.166 1.00 0.00 N ATOM 260 CA CYS A 22 -0.812 -0.058 -2.134 1.00 0.00 C ATOM 261 C CYS A 22 -0.106 1.292 -2.255 1.00 0.00 C ATOM 262 O CYS A 22 0.433 1.636 -3.314 1.00 0.00 O ATOM 263 CB CYS A 22 0.196 -1.212 -2.228 1.00 0.00 C ATOM 264 SG CYS A 22 -0.537 -2.846 -1.894 1.00 0.00 S ATOM 0 H CYS A 22 -1.517 -0.706 -3.995 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.295 -0.097 -1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.638 -1.218 -3.224 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.006 -1.035 -1.521 1.00 0.00 H new ATOM 269 N THR A 23 -0.115 2.053 -1.169 1.00 0.00 N ATOM 270 CA THR A 23 0.518 3.360 -1.133 1.00 0.00 C ATOM 271 C THR A 23 1.875 3.276 -0.454 1.00 0.00 C ATOM 272 O THR A 23 2.083 2.446 0.422 1.00 0.00 O ATOM 273 CB THR A 23 -0.350 4.388 -0.380 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.745 3.856 0.894 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.583 4.755 -1.187 1.00 0.00 C ATOM 0 H THR A 23 -0.560 1.781 -0.292 1.00 0.00 H new ATOM 0 HA THR A 23 0.638 3.687 -2.166 1.00 0.00 H new ATOM 0 HB THR A 23 0.244 5.290 -0.230 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.703 3.652 0.880 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.178 5.481 -0.633 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.279 5.187 -2.140 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.179 3.861 -1.368 1.00 0.00 H new ATOM 283 N ARG A 24 2.792 4.138 -0.841 1.00 0.00 N ATOM 284 CA ARG A 24 4.106 4.143 -0.237 1.00 0.00 C ATOM 285 C ARG A 24 4.430 5.540 0.258 1.00 0.00 C ATOM 286 O ARG A 24 4.295 6.509 -0.486 1.00 0.00 O ATOM 287 CB ARG A 24 5.162 3.673 -1.233 1.00 0.00 C ATOM 288 CG ARG A 24 6.401 3.101 -0.568 1.00 0.00 C ATOM 289 CD ARG A 24 7.388 2.573 -1.593 1.00 0.00 C ATOM 290 NE ARG A 24 8.341 1.634 -0.999 1.00 0.00 N ATOM 291 CZ ARG A 24 9.365 1.095 -1.658 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.606 1.444 -2.918 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.146 0.205 -1.054 1.00 0.00 N ATOM 0 H ARG A 24 2.652 4.840 -1.567 1.00 0.00 H new ATOM 0 HA ARG A 24 4.109 3.452 0.606 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.726 2.916 -1.885 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.452 4.511 -1.867 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.880 3.872 0.036 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.113 2.297 0.110 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.845 2.079 -2.399 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.930 3.407 -2.039 1.00 0.00 H new ATOM 0 HE ARG A 24 8.213 1.377 -0.020 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.006 2.126 -3.382 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.391 1.030 -3.421 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.960 -0.064 -0.088 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.931 -0.209 -1.557 1.00 0.00 H new ATOM 307 N ASN A 25 4.837 5.622 1.520 1.00 0.00 N ATOM 308 CA ASN A 25 5.190 6.884 2.188 1.00 0.00 C ATOM 309 C ASN A 25 4.232 8.043 1.868 1.00 0.00 C ATOM 310 O ASN A 25 4.655 9.194 1.759 1.00 0.00 O ATOM 311 CB ASN A 25 6.656 7.297 1.923 1.00 0.00 C ATOM 312 CG ASN A 25 7.017 7.474 0.455 1.00 0.00 C ATOM 313 OD1 ASN A 25 7.204 6.500 -0.276 1.00 0.00 O ATOM 314 ND2 ASN A 25 7.121 8.719 0.018 1.00 0.00 N ATOM 0 H ASN A 25 4.935 4.805 2.123 1.00 0.00 H new ATOM 0 HA ASN A 25 5.081 6.676 3.252 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.855 8.232 2.446 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.314 6.544 2.356 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.364 8.899 -0.956 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.958 9.499 0.655 1.00 0.00 H new ATOM 321 N GLY A 26 2.936 7.743 1.775 1.00 0.00 N ATOM 322 CA GLY A 26 1.947 8.785 1.534 1.00 0.00 C ATOM 323 C GLY A 26 1.465 8.915 0.094 1.00 0.00 C ATOM 324 O GLY A 26 0.672 9.805 -0.202 1.00 0.00 O ATOM 0 H GLY A 26 2.554 6.801 1.862 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.083 8.596 2.172 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.369 9.741 1.845 1.00 0.00 H new