USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 4 ASN : amide:sc= -0.193 X(o=-0.46,f=-0.12) USER MOD Set 1.2: A 6 GLN : amide:sc= -0.266 K(o=-0.46,f=-15!) USER MOD Single : A 1 SER N :NH3+ -137:sc= 1.13 (180deg=-0.23) USER MOD Single : A 1 SER OG : rot -160:sc= 0.43 USER MOD Single : A 21 SER OG : rot 180:sc= 0.443 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.021 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.638 X(o=-0.64,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.034 -0.003 -0.113 1.00 0.00 N ATOM 2 CA SER A 1 1.837 0.035 -1.329 1.00 0.00 C ATOM 3 C SER A 1 3.326 0.016 -0.997 1.00 0.00 C ATOM 4 O SER A 1 3.790 0.759 -0.133 1.00 0.00 O ATOM 5 CB SER A 1 1.501 1.282 -2.149 1.00 0.00 C ATOM 6 OG SER A 1 0.124 1.318 -2.482 1.00 0.00 O ATOM 0 H1 SER A 1 0.241 -0.664 -0.241 1.00 0.00 H new ATOM 0 H2 SER A 1 1.624 -0.320 0.683 1.00 0.00 H new ATOM 0 H3 SER A 1 0.663 0.948 0.088 1.00 0.00 H new ATOM 0 HA SER A 1 1.602 -0.852 -1.918 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.765 2.175 -1.583 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.099 1.294 -3.060 1.00 0.00 H new ATOM 0 HG SER A 1 -0.012 1.916 -3.246 1.00 0.00 H new ATOM 12 N GLY A 2 4.070 -0.839 -1.692 1.00 0.00 N ATOM 13 CA GLY A 2 5.499 -0.940 -1.457 1.00 0.00 C ATOM 14 C GLY A 2 6.198 0.401 -1.555 1.00 0.00 C ATOM 15 O GLY A 2 5.571 1.375 -1.970 1.00 0.00 O ATOM 0 H GLY A 2 3.709 -1.463 -2.413 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.672 -1.365 -0.469 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.936 -1.628 -2.181 1.00 0.00 H new ATOM 19 N PRO A 3 7.491 0.433 -1.167 1.00 0.00 N ATOM 20 CA PRO A 3 8.185 1.695 -0.975 1.00 0.00 C ATOM 21 C PRO A 3 8.536 2.337 -2.320 1.00 0.00 C ATOM 22 O PRO A 3 8.918 3.504 -2.406 1.00 0.00 O ATOM 23 CB PRO A 3 9.410 1.349 -0.145 1.00 0.00 C ATOM 24 CG PRO A 3 9.612 -0.149 -0.307 1.00 0.00 C ATOM 25 CD PRO A 3 8.247 -0.714 -0.672 1.00 0.00 C ATOM 0 HA PRO A 3 7.572 2.438 -0.465 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.284 1.901 -0.490 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.260 1.612 0.902 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.345 -0.363 -1.085 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.986 -0.595 0.614 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.330 -1.491 -1.432 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.761 -1.165 0.193 1.00 0.00 H new ATOM 33 N ASN A 4 8.396 1.542 -3.375 1.00 0.00 N ATOM 34 CA ASN A 4 8.691 2.006 -4.726 1.00 0.00 C ATOM 35 C ASN A 4 7.412 2.401 -5.457 1.00 0.00 C ATOM 36 O ASN A 4 7.447 2.800 -6.620 1.00 0.00 O ATOM 37 CB ASN A 4 9.426 0.918 -5.512 1.00 0.00 C ATOM 38 CG ASN A 4 10.729 0.509 -4.853 1.00 0.00 C ATOM 39 OD1 ASN A 4 11.795 1.026 -5.186 1.00 0.00 O ATOM 40 ND2 ASN A 4 10.648 -0.425 -3.913 1.00 0.00 N ATOM 0 H ASN A 4 8.080 0.574 -3.321 1.00 0.00 H new ATOM 0 HA ASN A 4 9.331 2.885 -4.650 1.00 0.00 H new ATOM 0 HB2 ASN A 4 8.781 0.045 -5.608 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.629 1.277 -6.521 1.00 0.00 H new ATOM 0 HD21 ASN A 4 11.491 -0.742 -3.435 1.00 0.00 H new ATOM 0 HD22 ASN A 4 9.742 -0.826 -3.669 1.00 0.00 H new ATOM 47 N GLY A 5 6.282 2.286 -4.766 1.00 0.00 N ATOM 48 CA GLY A 5 5.007 2.635 -5.365 1.00 0.00 C ATOM 49 C GLY A 5 4.378 1.473 -6.107 1.00 0.00 C ATOM 50 O GLY A 5 3.642 1.672 -7.074 1.00 0.00 O ATOM 0 H GLY A 5 6.227 1.957 -3.802 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.325 2.977 -4.587 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.148 3.468 -6.054 1.00 0.00 H new ATOM 54 N GLN A 6 4.668 0.257 -5.656 1.00 0.00 N ATOM 55 CA GLN A 6 4.127 -0.941 -6.286 1.00 0.00 C ATOM 56 C GLN A 6 2.622 -1.044 -6.058 1.00 0.00 C ATOM 57 O GLN A 6 2.146 -0.930 -4.929 1.00 0.00 O ATOM 58 CB GLN A 6 4.824 -2.189 -5.741 1.00 0.00 C ATOM 59 CG GLN A 6 6.321 -2.212 -6.001 1.00 0.00 C ATOM 60 CD GLN A 6 7.127 -1.711 -4.819 1.00 0.00 C ATOM 61 OE1 GLN A 6 6.947 -0.580 -4.366 1.00 0.00 O ATOM 62 NE2 GLN A 6 8.022 -2.551 -4.313 1.00 0.00 N ATOM 0 H GLN A 6 5.275 0.076 -4.856 1.00 0.00 H new ATOM 0 HA GLN A 6 4.310 -0.871 -7.358 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.649 -2.253 -4.667 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.372 -3.073 -6.191 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.629 -3.230 -6.240 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.544 -1.598 -6.874 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.138 -3.479 -4.720 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.594 -2.268 -3.517 1.00 0.00 H new ATOM 71 N CYS A 7 1.879 -1.259 -7.138 1.00 0.00 N ATOM 72 CA CYS A 7 0.428 -1.376 -7.057 1.00 0.00 C ATOM 73 C CYS A 7 -0.039 -2.730 -7.585 1.00 0.00 C ATOM 74 O CYS A 7 0.564 -3.294 -8.497 1.00 0.00 O ATOM 75 CB CYS A 7 -0.241 -0.251 -7.849 1.00 0.00 C ATOM 76 SG CYS A 7 0.446 -0.007 -9.519 1.00 0.00 S ATOM 0 H CYS A 7 2.258 -1.356 -8.080 1.00 0.00 H new ATOM 0 HA CYS A 7 0.141 -1.295 -6.009 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.307 -0.465 -7.934 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.146 0.679 -7.289 1.00 0.00 H new ATOM 81 N GLY A 8 -1.118 -3.246 -7.003 1.00 0.00 N ATOM 82 CA GLY A 8 -1.647 -4.529 -7.427 1.00 0.00 C ATOM 83 C GLY A 8 -1.789 -5.506 -6.277 1.00 0.00 C ATOM 84 O GLY A 8 -1.857 -5.072 -5.128 1.00 0.00 O ATOM 0 H GLY A 8 -1.635 -2.798 -6.246 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.620 -4.380 -7.896 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.990 -4.957 -8.184 1.00 0.00 H new ATOM 88 N PRO A 9 -1.832 -6.816 -6.604 1.00 0.00 N ATOM 89 CA PRO A 9 -2.445 -7.789 -5.717 1.00 0.00 C ATOM 90 C PRO A 9 -1.541 -8.083 -4.518 1.00 0.00 C ATOM 91 O PRO A 9 -0.841 -9.093 -4.465 1.00 0.00 O ATOM 92 CB PRO A 9 -2.695 -9.011 -6.586 1.00 0.00 C ATOM 93 CG PRO A 9 -2.600 -8.535 -8.026 1.00 0.00 C ATOM 94 CD PRO A 9 -1.747 -7.278 -7.986 1.00 0.00 C ATOM 0 HA PRO A 9 -3.377 -7.431 -5.279 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.959 -9.789 -6.384 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.676 -9.440 -6.382 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.147 -9.296 -8.661 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.588 -8.325 -8.435 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.716 -7.490 -8.270 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.120 -6.524 -8.679 1.00 0.00 H new ATOM 102 N GLY A 10 -1.653 -7.228 -3.506 1.00 0.00 N ATOM 103 CA GLY A 10 -0.938 -7.451 -2.263 1.00 0.00 C ATOM 104 C GLY A 10 -0.282 -6.190 -1.736 1.00 0.00 C ATOM 105 O GLY A 10 0.191 -6.156 -0.601 1.00 0.00 O ATOM 0 H GLY A 10 -2.226 -6.385 -3.525 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.630 -7.837 -1.514 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.176 -8.215 -2.418 1.00 0.00 H new ATOM 109 N TRP A 11 -0.252 -5.152 -2.564 1.00 0.00 N ATOM 110 CA TRP A 11 0.353 -3.883 -2.175 1.00 0.00 C ATOM 111 C TRP A 11 -0.694 -2.776 -2.115 1.00 0.00 C ATOM 112 O TRP A 11 -0.606 -1.869 -1.288 1.00 0.00 O ATOM 113 CB TRP A 11 1.461 -3.500 -3.158 1.00 0.00 C ATOM 114 CG TRP A 11 2.391 -4.632 -3.474 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.274 -5.528 -4.498 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.579 -4.989 -2.759 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.318 -6.421 -4.463 1.00 0.00 N ATOM 118 CE2 TRP A 11 4.133 -6.111 -3.406 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.230 -4.469 -1.637 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.305 -6.721 -2.966 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.393 -5.076 -1.202 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.922 -6.191 -1.865 1.00 0.00 C ATOM 0 H TRP A 11 -0.639 -5.164 -3.508 1.00 0.00 H new ATOM 0 HA TRP A 11 0.784 -4.004 -1.181 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.009 -3.142 -4.083 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.036 -2.672 -2.742 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.478 -5.534 -5.228 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.463 -7.190 -5.118 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.832 -3.609 -1.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.713 -7.582 -3.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.903 -4.683 -0.335 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.834 -6.641 -1.501 1.00 0.00 H new ATOM 133 N GLY A 12 -1.686 -2.857 -2.997 1.00 0.00 N ATOM 134 CA GLY A 12 -2.736 -1.856 -3.026 1.00 0.00 C ATOM 135 C GLY A 12 -2.675 -0.988 -4.267 1.00 0.00 C ATOM 136 O GLY A 12 -2.016 -1.337 -5.246 1.00 0.00 O ATOM 0 H GLY A 12 -1.781 -3.598 -3.692 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.706 -2.350 -2.979 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.657 -1.225 -2.141 1.00 0.00 H new ATOM 140 N GLY A 13 -3.366 0.148 -4.229 1.00 0.00 N ATOM 141 CA GLY A 13 -3.376 1.049 -5.366 1.00 0.00 C ATOM 142 C GLY A 13 -2.568 2.307 -5.115 1.00 0.00 C ATOM 143 O GLY A 13 -1.774 2.368 -4.175 1.00 0.00 O ATOM 0 H GLY A 13 -3.919 0.460 -3.431 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.977 0.532 -6.239 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.405 1.322 -5.600 1.00 0.00 H new ATOM 147 N CYS A 14 -2.767 3.315 -5.958 1.00 0.00 N ATOM 148 CA CYS A 14 -2.050 4.577 -5.825 1.00 0.00 C ATOM 149 C CYS A 14 -2.983 5.685 -5.346 1.00 0.00 C ATOM 150 O CYS A 14 -4.205 5.566 -5.440 1.00 0.00 O ATOM 151 CB CYS A 14 -1.416 4.970 -7.161 1.00 0.00 C ATOM 152 SG CYS A 14 -0.417 3.654 -7.927 1.00 0.00 S ATOM 0 H CYS A 14 -3.420 3.282 -6.741 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.263 4.443 -5.083 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.206 5.261 -7.854 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.786 5.847 -7.008 1.00 0.00 H new ATOM 157 N ARG A 15 -2.398 6.763 -4.833 1.00 0.00 N ATOM 158 CA ARG A 15 -3.177 7.892 -4.339 1.00 0.00 C ATOM 159 C ARG A 15 -2.357 9.178 -4.384 1.00 0.00 C ATOM 160 O ARG A 15 -1.222 9.187 -4.858 1.00 0.00 O ATOM 161 CB ARG A 15 -3.650 7.625 -2.909 1.00 0.00 C ATOM 162 CG ARG A 15 -4.810 6.648 -2.823 1.00 0.00 C ATOM 163 CD ARG A 15 -5.342 6.537 -1.403 1.00 0.00 C ATOM 164 NE ARG A 15 -5.313 5.162 -0.913 1.00 0.00 N ATOM 165 CZ ARG A 15 -5.343 4.840 0.376 1.00 0.00 C ATOM 166 NH1 ARG A 15 -5.405 5.790 1.298 1.00 0.00 N ATOM 167 NH2 ARG A 15 -5.313 3.566 0.743 1.00 0.00 N ATOM 0 H ARG A 15 -1.388 6.878 -4.749 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.047 8.013 -4.985 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.815 7.236 -2.326 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.946 8.569 -2.451 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.610 6.973 -3.488 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.486 5.666 -3.169 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.748 7.169 -0.743 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.365 6.912 -1.369 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.267 4.407 -1.597 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.430 6.771 1.019 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.428 5.540 2.287 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.267 2.832 0.036 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.336 3.320 1.733 1.00 0.00 H new ATOM 181 N GLY A 16 -2.942 10.264 -3.887 1.00 0.00 N ATOM 182 CA GLY A 16 -2.252 11.541 -3.880 1.00 0.00 C ATOM 183 C GLY A 16 -1.818 11.972 -5.267 1.00 0.00 C ATOM 184 O GLY A 16 -0.697 12.444 -5.455 1.00 0.00 O ATOM 0 H GLY A 16 -3.881 10.282 -3.489 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.906 12.302 -3.454 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.377 11.475 -3.233 1.00 0.00 H new ATOM 188 N GLY A 17 -2.706 11.808 -6.242 1.00 0.00 N ATOM 189 CA GLY A 17 -2.389 12.187 -7.607 1.00 0.00 C ATOM 190 C GLY A 17 -1.643 11.098 -8.352 1.00 0.00 C ATOM 191 O GLY A 17 -1.402 11.212 -9.555 1.00 0.00 O ATOM 0 H GLY A 17 -3.640 11.419 -6.111 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.311 12.421 -8.139 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.786 13.095 -7.598 1.00 0.00 H new ATOM 195 N LEU A 18 -1.274 10.041 -7.638 1.00 0.00 N ATOM 196 CA LEU A 18 -0.548 8.927 -8.239 1.00 0.00 C ATOM 197 C LEU A 18 -1.512 7.927 -8.871 1.00 0.00 C ATOM 198 O LEU A 18 -2.682 7.854 -8.496 1.00 0.00 O ATOM 199 CB LEU A 18 0.313 8.226 -7.187 1.00 0.00 C ATOM 200 CG LEU A 18 1.311 9.111 -6.439 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.190 8.271 -5.525 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.163 9.902 -7.421 1.00 0.00 C ATOM 0 H LEU A 18 -1.465 9.931 -6.642 1.00 0.00 H new ATOM 0 HA LEU A 18 0.098 9.326 -9.021 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.349 7.761 -6.456 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.865 7.422 -7.675 1.00 0.00 H new ATOM 0 HG LEU A 18 0.752 9.816 -5.824 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.894 8.918 -5.001 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.566 7.750 -4.799 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.741 7.542 -6.119 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.867 10.526 -6.871 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.713 9.213 -8.063 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.520 10.534 -8.034 1.00 0.00 H new ATOM 214 N CYS A 19 -1.011 7.157 -9.832 1.00 0.00 N ATOM 215 CA CYS A 19 -1.826 6.160 -10.515 1.00 0.00 C ATOM 216 C CYS A 19 -0.989 4.943 -10.897 1.00 0.00 C ATOM 217 O CYS A 19 0.220 5.048 -11.110 1.00 0.00 O ATOM 218 CB CYS A 19 -2.466 6.765 -11.766 1.00 0.00 C ATOM 219 SG CYS A 19 -3.773 7.986 -11.416 1.00 0.00 S ATOM 0 H CYS A 19 -0.045 7.205 -10.155 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.612 5.839 -9.832 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.689 7.241 -12.364 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.887 5.962 -12.371 1.00 0.00 H new ATOM 224 N CYS A 20 -1.640 3.788 -10.983 1.00 0.00 N ATOM 225 CA CYS A 20 -0.957 2.550 -11.339 1.00 0.00 C ATOM 226 C CYS A 20 -0.518 2.571 -12.800 1.00 0.00 C ATOM 227 O CYS A 20 -1.349 2.613 -13.708 1.00 0.00 O ATOM 228 CB CYS A 20 -1.871 1.349 -11.087 1.00 0.00 C ATOM 229 SG CYS A 20 -0.984 -0.228 -10.873 1.00 0.00 S ATOM 0 H CYS A 20 -2.640 3.683 -10.811 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.069 2.461 -10.713 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.469 1.541 -10.196 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.565 1.253 -11.922 1.00 0.00 H new ATOM 234 N SER A 21 0.793 2.542 -13.019 1.00 0.00 N ATOM 235 CA SER A 21 1.343 2.562 -14.370 1.00 0.00 C ATOM 236 C SER A 21 1.287 1.174 -14.999 1.00 0.00 C ATOM 237 O SER A 21 0.913 0.200 -14.347 1.00 0.00 O ATOM 238 CB SER A 21 2.787 3.066 -14.347 1.00 0.00 C ATOM 239 OG SER A 21 3.677 2.047 -13.927 1.00 0.00 O ATOM 0 H SER A 21 1.494 2.505 -12.279 1.00 0.00 H new ATOM 0 HA SER A 21 0.738 3.240 -14.973 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.070 3.413 -15.341 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.866 3.921 -13.676 1.00 0.00 H new ATOM 0 HG SER A 21 4.593 2.394 -13.922 1.00 0.00 H new ATOM 245 N GLN A 22 1.661 1.092 -16.272 1.00 0.00 N ATOM 246 CA GLN A 22 1.653 -0.176 -16.991 1.00 0.00 C ATOM 247 C GLN A 22 2.720 -1.118 -16.445 1.00 0.00 C ATOM 248 O GLN A 22 2.745 -2.304 -16.776 1.00 0.00 O ATOM 249 CB GLN A 22 1.879 0.059 -18.485 1.00 0.00 C ATOM 250 CG GLN A 22 0.774 0.865 -19.149 1.00 0.00 C ATOM 251 CD GLN A 22 1.117 1.265 -20.570 1.00 0.00 C ATOM 252 OE1 GLN A 22 2.017 2.074 -20.800 1.00 0.00 O ATOM 253 NE2 GLN A 22 0.400 0.700 -21.534 1.00 0.00 N ATOM 0 H GLN A 22 1.973 1.889 -16.826 1.00 0.00 H new ATOM 0 HA GLN A 22 0.677 -0.640 -16.847 1.00 0.00 H new ATOM 0 HB2 GLN A 22 2.828 0.577 -18.623 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.966 -0.905 -18.987 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.146 0.280 -19.152 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.579 1.761 -18.560 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.336 0.035 -21.299 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.586 0.931 -22.510 1.00 0.00 H new ATOM 262 N TYR A 23 3.602 -0.583 -15.607 1.00 0.00 N ATOM 263 CA TYR A 23 4.674 -1.376 -15.017 1.00 0.00 C ATOM 264 C TYR A 23 4.397 -1.656 -13.543 1.00 0.00 C ATOM 265 O TYR A 23 5.268 -2.127 -12.814 1.00 0.00 O ATOM 266 CB TYR A 23 6.013 -0.652 -15.167 1.00 0.00 C ATOM 267 CG TYR A 23 6.289 -0.174 -16.575 1.00 0.00 C ATOM 268 CD1 TYR A 23 6.051 -0.998 -17.668 1.00 0.00 C ATOM 269 CD2 TYR A 23 6.787 1.101 -16.811 1.00 0.00 C ATOM 270 CE1 TYR A 23 6.302 -0.565 -18.956 1.00 0.00 C ATOM 271 CE2 TYR A 23 7.039 1.543 -18.096 1.00 0.00 C ATOM 272 CZ TYR A 23 6.795 0.706 -19.165 1.00 0.00 C ATOM 273 OH TYR A 23 7.046 1.141 -20.446 1.00 0.00 O ATOM 0 H TYR A 23 3.595 0.396 -15.321 1.00 0.00 H new ATOM 0 HA TYR A 23 4.721 -2.328 -15.546 1.00 0.00 H new ATOM 0 HB2 TYR A 23 6.031 0.203 -14.492 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.815 -1.321 -14.856 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.663 -1.993 -17.508 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.981 1.758 -15.976 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.113 -1.219 -19.795 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.425 2.538 -18.262 1.00 0.00 H new ATOM 0 HH TYR A 23 7.389 2.059 -20.419 1.00 0.00 H new ATOM 283 N GLY A 24 3.174 -1.361 -13.111 1.00 0.00 N ATOM 284 CA GLY A 24 2.802 -1.587 -11.727 1.00 0.00 C ATOM 285 C GLY A 24 3.437 -0.584 -10.784 1.00 0.00 C ATOM 286 O GLY A 24 3.468 -0.795 -9.572 1.00 0.00 O ATOM 0 H GLY A 24 2.435 -0.970 -13.695 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.717 -1.534 -11.632 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.098 -2.594 -11.434 1.00 0.00 H new ATOM 290 N TYR A 25 3.947 0.508 -11.342 1.00 0.00 N ATOM 291 CA TYR A 25 4.589 1.545 -10.543 1.00 0.00 C ATOM 292 C TYR A 25 3.722 2.800 -10.481 1.00 0.00 C ATOM 293 O TYR A 25 3.237 3.284 -11.504 1.00 0.00 O ATOM 294 CB TYR A 25 5.962 1.889 -11.123 1.00 0.00 C ATOM 295 CG TYR A 25 6.867 0.688 -11.287 1.00 0.00 C ATOM 296 CD1 TYR A 25 6.998 -0.252 -10.273 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.589 0.494 -12.458 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.824 -1.349 -10.419 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.417 -0.601 -12.614 1.00 0.00 C ATOM 300 CZ TYR A 25 8.531 -1.520 -11.591 1.00 0.00 C ATOM 301 OH TYR A 25 9.354 -2.612 -11.741 1.00 0.00 O ATOM 0 H TYR A 25 3.928 0.698 -12.344 1.00 0.00 H new ATOM 0 HA TYR A 25 4.715 1.162 -9.531 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.828 2.368 -12.093 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.450 2.616 -10.473 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.444 -0.123 -9.355 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.502 1.212 -13.260 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.916 -2.069 -9.620 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.971 -0.737 -13.531 1.00 0.00 H new ATOM 0 HH TYR A 25 9.778 -2.583 -12.624 1.00 0.00 H new ATOM 311 N CYS A 26 3.533 3.321 -9.274 1.00 0.00 N ATOM 312 CA CYS A 26 2.726 4.519 -9.076 1.00 0.00 C ATOM 313 C CYS A 26 3.409 5.742 -9.683 1.00 0.00 C ATOM 314 O CYS A 26 4.598 5.973 -9.468 1.00 0.00 O ATOM 315 CB CYS A 26 2.475 4.750 -7.584 1.00 0.00 C ATOM 316 SG CYS A 26 1.242 3.625 -6.855 1.00 0.00 S ATOM 0 H CYS A 26 3.928 2.932 -8.418 1.00 0.00 H new ATOM 0 HA CYS A 26 1.771 4.370 -9.580 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.416 4.638 -7.046 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.145 5.778 -7.437 1.00 0.00 H new ATOM 321 N GLY A 27 2.647 6.522 -10.444 1.00 0.00 N ATOM 322 CA GLY A 27 3.194 7.711 -11.070 1.00 0.00 C ATOM 323 C GLY A 27 2.138 8.764 -11.338 1.00 0.00 C ATOM 324 O GLY A 27 0.942 8.477 -11.301 1.00 0.00 O ATOM 0 H GLY A 27 1.660 6.351 -10.638 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.968 8.132 -10.428 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.674 7.435 -12.009 1.00 0.00 H new ATOM 328 N SER A 28 2.580 9.989 -11.606 1.00 0.00 N ATOM 329 CA SER A 28 1.664 11.091 -11.875 1.00 0.00 C ATOM 330 C SER A 28 1.636 11.423 -13.364 1.00 0.00 C ATOM 331 O SER A 28 2.606 11.186 -14.082 1.00 0.00 O ATOM 332 CB SER A 28 2.071 12.328 -11.072 1.00 0.00 C ATOM 333 OG SER A 28 3.469 12.351 -10.846 1.00 0.00 O ATOM 0 H SER A 28 3.567 10.243 -11.643 1.00 0.00 H new ATOM 0 HA SER A 28 0.664 10.782 -11.571 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.771 13.228 -11.608 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.545 12.335 -10.117 1.00 0.00 H new ATOM 0 HG SER A 28 3.704 13.152 -10.332 1.00 0.00 H new ATOM 339 N GLY A 29 0.514 11.973 -13.820 1.00 0.00 N ATOM 340 CA GLY A 29 0.379 12.329 -15.220 1.00 0.00 C ATOM 341 C GLY A 29 -0.680 11.507 -15.928 1.00 0.00 C ATOM 342 O GLY A 29 -1.152 10.522 -15.361 1.00 0.00 O ATOM 0 H GLY A 29 -0.303 12.178 -13.245 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.127 13.387 -15.300 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.337 12.190 -15.721 1.00 0.00 H new ATOM 346 N PRO A 30 -1.042 11.928 -17.169 1.00 0.00 N ATOM 347 CA PRO A 30 -2.049 11.215 -17.937 1.00 0.00 C ATOM 348 C PRO A 30 -1.484 9.912 -18.506 1.00 0.00 C ATOM 349 O PRO A 30 -2.213 9.003 -18.905 1.00 0.00 O ATOM 350 CB PRO A 30 -2.487 12.193 -19.015 1.00 0.00 C ATOM 351 CG PRO A 30 -1.387 13.239 -19.101 1.00 0.00 C ATOM 352 CD PRO A 30 -0.504 13.089 -17.872 1.00 0.00 C ATOM 0 HA PRO A 30 -2.899 10.905 -17.330 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.620 11.687 -19.971 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.443 12.651 -18.761 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.802 13.104 -20.010 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.815 14.241 -19.144 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.539 12.936 -18.150 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.539 13.982 -17.247 1.00 0.00 H new ATOM 360 N LYS A 31 -0.158 9.840 -18.534 1.00 0.00 N ATOM 361 CA LYS A 31 0.534 8.663 -19.047 1.00 0.00 C ATOM 362 C LYS A 31 0.505 7.528 -18.028 1.00 0.00 C ATOM 363 O LYS A 31 0.875 6.395 -18.335 1.00 0.00 O ATOM 364 CB LYS A 31 1.983 9.010 -19.397 1.00 0.00 C ATOM 365 CG LYS A 31 2.757 7.850 -20.000 1.00 0.00 C ATOM 366 CD LYS A 31 4.124 8.291 -20.496 1.00 0.00 C ATOM 367 CE LYS A 31 4.216 8.217 -22.013 1.00 0.00 C ATOM 368 NZ LYS A 31 5.002 7.035 -22.464 1.00 0.00 N ATOM 0 H LYS A 31 0.460 10.583 -18.207 1.00 0.00 H new ATOM 0 HA LYS A 31 0.017 8.333 -19.948 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.989 9.844 -20.099 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.495 9.348 -18.496 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.875 7.064 -19.255 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.189 7.423 -20.827 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.320 9.312 -20.168 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.894 7.660 -20.052 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.212 8.169 -22.436 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.679 9.128 -22.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.041 7.020 -23.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.967 7.094 -22.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.547 6.165 -22.123 1.00 0.00 H new ATOM 382 N TYR A 32 0.061 7.840 -16.815 1.00 0.00 N ATOM 383 CA TYR A 32 -0.016 6.846 -15.751 1.00 0.00 C ATOM 384 C TYR A 32 -1.449 6.692 -15.251 1.00 0.00 C ATOM 385 O TYR A 32 -1.862 5.608 -14.838 1.00 0.00 O ATOM 386 CB TYR A 32 0.901 7.239 -14.591 1.00 0.00 C ATOM 387 CG TYR A 32 2.372 7.099 -14.908 1.00 0.00 C ATOM 388 CD1 TYR A 32 2.851 5.999 -15.608 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.284 8.069 -14.509 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.195 5.867 -15.899 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.629 7.947 -14.797 1.00 0.00 C ATOM 392 CZ TYR A 32 5.080 6.844 -15.492 1.00 0.00 C ATOM 393 OH TYR A 32 6.419 6.717 -15.781 1.00 0.00 O ATOM 0 H TYR A 32 -0.251 8.773 -16.544 1.00 0.00 H new ATOM 0 HA TYR A 32 0.312 5.889 -16.158 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.695 8.272 -14.310 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.664 6.620 -13.726 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.161 5.234 -15.930 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.935 8.933 -13.964 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.551 5.004 -16.442 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.324 8.711 -14.480 1.00 0.00 H new ATOM 0 HH TYR A 32 6.905 7.490 -15.425 1.00 0.00 H new ATOM 403 N CYS A 33 -2.204 7.785 -15.294 1.00 0.00 N ATOM 404 CA CYS A 33 -3.592 7.774 -14.847 1.00 0.00 C ATOM 405 C CYS A 33 -4.526 7.364 -15.981 1.00 0.00 C ATOM 406 O CYS A 33 -5.496 6.638 -15.769 1.00 0.00 O ATOM 407 CB CYS A 33 -3.989 9.153 -14.317 1.00 0.00 C ATOM 408 SG CYS A 33 -3.392 9.503 -12.632 1.00 0.00 S ATOM 0 H CYS A 33 -1.878 8.690 -15.634 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.683 7.043 -14.044 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.602 9.915 -14.993 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.076 9.236 -14.330 1.00 0.00 H new ATOM 413 N ALA A 34 -4.225 7.835 -17.187 1.00 0.00 N ATOM 414 CA ALA A 34 -5.035 7.515 -18.356 1.00 0.00 C ATOM 415 C ALA A 34 -4.527 6.256 -19.049 1.00 0.00 C ATOM 416 O ALA A 34 -4.379 6.224 -20.272 1.00 0.00 O ATOM 417 CB ALA A 34 -5.046 8.687 -19.327 1.00 0.00 C ATOM 0 H ALA A 34 -3.426 8.439 -17.380 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.054 7.326 -18.020 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.655 8.434 -20.195 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.464 9.564 -18.834 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.027 8.903 -19.648 1.00 0.00 H new ATOM 423 N HIS A 35 -4.259 5.219 -18.262 1.00 0.00 N ATOM 424 CA HIS A 35 -3.767 3.956 -18.801 1.00 0.00 C ATOM 425 C HIS A 35 -3.966 2.823 -17.798 1.00 0.00 C ATOM 426 O HIS A 35 -3.938 1.648 -18.163 1.00 0.00 O ATOM 427 CB HIS A 35 -2.287 4.076 -19.165 1.00 0.00 C ATOM 428 CG HIS A 35 -2.052 4.527 -20.574 1.00 0.00 C ATOM 429 ND1 HIS A 35 -1.109 5.474 -20.914 1.00 0.00 N ATOM 430 CD2 HIS A 35 -2.642 4.154 -21.733 1.00 0.00 C ATOM 431 CE1 HIS A 35 -1.131 5.665 -22.221 1.00 0.00 C ATOM 432 NE2 HIS A 35 -2.052 4.875 -22.742 1.00 0.00 N ATOM 0 H HIS A 35 -4.374 5.228 -17.249 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.338 3.726 -19.701 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.809 4.779 -18.483 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.805 3.110 -19.016 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.431 3.425 -21.844 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.503 6.351 -22.770 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.287 4.811 -23.732 1.00 0.00 H new TER 441 HIS A 35