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 22 GLN : amide:sc= -0.258 K(o=-0.41,f=-1.2) USER MOD Set 1.2: A 35 HIS : no HD1:sc= -0.156 X(o=-0.41,f=-0.26) USER MOD Single : A 1 SER N :NH3+ -127:sc= 1.14 (180deg=-0.383) USER MOD Single : A 1 SER OG : rot -122:sc= 0.46 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.189 K(o=-0.19,f=-15!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.42 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= 0.0265 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 ----------------------------------------------------------------- ATOM 1 N SER A 1 1.191 0.075 0.077 1.00 0.00 N ATOM 2 CA SER A 1 1.949 0.165 -1.165 1.00 0.00 C ATOM 3 C SER A 1 3.447 0.058 -0.896 1.00 0.00 C ATOM 4 O SER A 1 3.992 0.778 -0.059 1.00 0.00 O ATOM 5 CB SER A 1 1.640 1.481 -1.881 1.00 0.00 C ATOM 6 OG SER A 1 0.314 1.907 -1.617 1.00 0.00 O ATOM 0 H1 SER A 1 0.467 -0.666 -0.011 1.00 0.00 H new ATOM 0 H2 SER A 1 1.834 -0.161 0.860 1.00 0.00 H new ATOM 0 H3 SER A 1 0.731 0.988 0.270 1.00 0.00 H new ATOM 0 HA SER A 1 1.652 -0.666 -1.804 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.343 2.248 -1.557 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.778 1.355 -2.955 1.00 0.00 H new ATOM 0 HG SER A 1 -0.172 2.008 -2.462 1.00 0.00 H new ATOM 12 N GLY A 2 4.108 -0.846 -1.612 1.00 0.00 N ATOM 13 CA GLY A 2 5.536 -1.031 -1.437 1.00 0.00 C ATOM 14 C GLY A 2 6.308 0.268 -1.552 1.00 0.00 C ATOM 15 O GLY A 2 5.736 1.268 -1.983 1.00 0.00 O ATOM 0 H GLY A 2 3.680 -1.454 -2.310 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.724 -1.477 -0.460 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.902 -1.735 -2.184 1.00 0.00 H new ATOM 19 N PRO A 3 7.600 0.234 -1.162 1.00 0.00 N ATOM 20 CA PRO A 3 8.362 1.460 -0.986 1.00 0.00 C ATOM 21 C PRO A 3 8.749 2.062 -2.339 1.00 0.00 C ATOM 22 O PRO A 3 9.193 3.205 -2.441 1.00 0.00 O ATOM 23 CB PRO A 3 9.564 1.059 -0.148 1.00 0.00 C ATOM 24 CG PRO A 3 9.684 -0.450 -0.289 1.00 0.00 C ATOM 25 CD PRO A 3 8.292 -0.945 -0.648 1.00 0.00 C ATOM 0 HA PRO A 3 7.791 2.244 -0.488 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.468 1.557 -0.498 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.426 1.344 0.895 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.405 -0.714 -1.063 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.033 -0.903 0.639 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.334 -1.737 -1.396 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.781 -1.356 0.223 1.00 0.00 H new ATOM 33 N ASN A 4 8.570 1.260 -3.383 1.00 0.00 N ATOM 34 CA ASN A 4 8.892 1.688 -4.740 1.00 0.00 C ATOM 35 C ASN A 4 7.643 2.171 -5.469 1.00 0.00 C ATOM 36 O ASN A 4 7.705 2.573 -6.630 1.00 0.00 O ATOM 37 CB ASN A 4 9.539 0.540 -5.518 1.00 0.00 C ATOM 38 CG ASN A 4 11.048 0.515 -5.365 1.00 0.00 C ATOM 39 OD1 ASN A 4 11.778 1.016 -6.220 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.521 -0.069 -4.270 1.00 0.00 N ATOM 0 H ASN A 4 8.204 0.310 -3.316 1.00 0.00 H new ATOM 0 HA ASN A 4 9.596 2.517 -4.676 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.126 -0.408 -5.172 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.285 0.632 -6.574 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.527 -0.115 -4.111 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.878 -0.471 -3.588 1.00 0.00 H new ATOM 47 N GLY A 5 6.507 2.129 -4.778 1.00 0.00 N ATOM 48 CA GLY A 5 5.259 2.566 -5.376 1.00 0.00 C ATOM 49 C GLY A 5 4.550 1.451 -6.117 1.00 0.00 C ATOM 50 O GLY A 5 3.795 1.704 -7.056 1.00 0.00 O ATOM 0 H GLY A 5 6.429 1.800 -3.816 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.603 2.955 -4.597 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.458 3.387 -6.065 1.00 0.00 H new ATOM 54 N GLN A 6 4.793 0.214 -5.696 1.00 0.00 N ATOM 55 CA GLN A 6 4.173 -0.944 -6.329 1.00 0.00 C ATOM 56 C GLN A 6 2.677 -0.989 -6.036 1.00 0.00 C ATOM 57 O GLN A 6 2.255 -0.870 -4.885 1.00 0.00 O ATOM 58 CB GLN A 6 4.839 -2.234 -5.846 1.00 0.00 C ATOM 59 CG GLN A 6 6.339 -2.271 -6.087 1.00 0.00 C ATOM 60 CD GLN A 6 7.137 -1.876 -4.860 1.00 0.00 C ATOM 61 OE1 GLN A 6 6.981 -0.774 -4.332 1.00 0.00 O ATOM 62 NE2 GLN A 6 7.999 -2.775 -4.399 1.00 0.00 N ATOM 0 H GLN A 6 5.415 -0.012 -4.920 1.00 0.00 H new ATOM 0 HA GLN A 6 4.311 -0.854 -7.407 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.648 -2.355 -4.780 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.377 -3.083 -6.351 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.629 -3.275 -6.396 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.588 -1.600 -6.909 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.096 -3.676 -4.868 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.564 -2.565 -3.576 1.00 0.00 H new ATOM 71 N CYS A 7 1.878 -1.162 -7.084 1.00 0.00 N ATOM 72 CA CYS A 7 0.429 -1.222 -6.940 1.00 0.00 C ATOM 73 C CYS A 7 -0.118 -2.536 -7.489 1.00 0.00 C ATOM 74 O CYS A 7 0.414 -3.088 -8.452 1.00 0.00 O ATOM 75 CB CYS A 7 -0.226 -0.043 -7.662 1.00 0.00 C ATOM 76 SG CYS A 7 0.420 0.254 -9.339 1.00 0.00 S ATOM 0 H CYS A 7 2.211 -1.263 -8.043 1.00 0.00 H new ATOM 0 HA CYS A 7 0.192 -1.165 -5.878 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.300 -0.220 -7.724 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.085 0.858 -7.065 1.00 0.00 H new ATOM 81 N GLY A 8 -1.186 -3.032 -6.870 1.00 0.00 N ATOM 82 CA GLY A 8 -1.787 -4.277 -7.311 1.00 0.00 C ATOM 83 C GLY A 8 -1.907 -5.291 -6.191 1.00 0.00 C ATOM 84 O GLY A 8 -1.893 -4.900 -5.026 1.00 0.00 O ATOM 0 H GLY A 8 -1.645 -2.594 -6.072 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.776 -4.074 -7.721 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.188 -4.700 -8.118 1.00 0.00 H new ATOM 88 N PRO A 9 -2.024 -6.584 -6.564 1.00 0.00 N ATOM 89 CA PRO A 9 -2.628 -7.565 -5.678 1.00 0.00 C ATOM 90 C PRO A 9 -1.672 -7.943 -4.545 1.00 0.00 C ATOM 91 O PRO A 9 -1.012 -8.980 -4.570 1.00 0.00 O ATOM 92 CB PRO A 9 -2.978 -8.742 -6.576 1.00 0.00 C ATOM 93 CG PRO A 9 -2.943 -8.214 -8.001 1.00 0.00 C ATOM 94 CD PRO A 9 -2.036 -6.996 -7.964 1.00 0.00 C ATOM 0 HA PRO A 9 -3.517 -7.186 -5.174 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.266 -9.557 -6.445 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.964 -9.138 -6.332 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.559 -8.968 -8.689 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.943 -7.948 -8.345 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.033 -7.239 -8.314 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.414 -6.201 -8.607 1.00 0.00 H new ATOM 102 N GLY A 10 -1.694 -7.125 -3.496 1.00 0.00 N ATOM 103 CA GLY A 10 -0.922 -7.426 -2.305 1.00 0.00 C ATOM 104 C GLY A 10 -0.179 -6.216 -1.774 1.00 0.00 C ATOM 105 O GLY A 10 0.359 -6.246 -0.667 1.00 0.00 O ATOM 0 H GLY A 10 -2.233 -6.260 -3.450 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.588 -7.808 -1.531 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.207 -8.218 -2.530 1.00 0.00 H new ATOM 109 N TRP A 11 -0.149 -5.149 -2.564 1.00 0.00 N ATOM 110 CA TRP A 11 0.534 -3.923 -2.168 1.00 0.00 C ATOM 111 C TRP A 11 -0.457 -2.777 -1.998 1.00 0.00 C ATOM 112 O TRP A 11 -0.271 -1.904 -1.151 1.00 0.00 O ATOM 113 CB TRP A 11 1.594 -3.547 -3.205 1.00 0.00 C ATOM 114 CG TRP A 11 2.447 -4.705 -3.629 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.222 -5.546 -4.681 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.659 -5.149 -3.010 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.221 -6.486 -4.753 1.00 0.00 N ATOM 118 CE2 TRP A 11 4.115 -6.264 -3.739 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.404 -4.712 -1.911 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.281 -6.946 -3.403 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.561 -5.390 -1.579 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.991 -6.497 -2.323 1.00 0.00 C ATOM 0 H TRP A 11 -0.590 -5.108 -3.483 1.00 0.00 H new ATOM 0 HA TRP A 11 1.021 -4.102 -1.209 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.101 -3.127 -4.082 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.233 -2.765 -2.794 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.382 -5.482 -5.357 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.287 -7.229 -5.449 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.081 -3.860 -1.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.614 -7.800 -3.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.144 -5.061 -0.731 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.900 -7.006 -2.038 1.00 0.00 H new ATOM 133 N GLY A 12 -1.511 -2.787 -2.808 1.00 0.00 N ATOM 134 CA GLY A 12 -2.516 -1.743 -2.730 1.00 0.00 C ATOM 135 C GLY A 12 -2.530 -0.859 -3.961 1.00 0.00 C ATOM 136 O GLY A 12 -1.910 -1.182 -4.973 1.00 0.00 O ATOM 0 H GLY A 12 -1.687 -3.499 -3.517 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.498 -2.197 -2.602 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.331 -1.130 -1.848 1.00 0.00 H new ATOM 140 N GLY A 13 -3.240 0.262 -3.875 1.00 0.00 N ATOM 141 CA GLY A 13 -3.320 1.178 -4.998 1.00 0.00 C ATOM 142 C GLY A 13 -2.358 2.342 -4.866 1.00 0.00 C ATOM 143 O GLY A 13 -1.427 2.299 -4.061 1.00 0.00 O ATOM 0 H GLY A 13 -3.761 0.552 -3.048 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.107 0.637 -5.920 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.338 1.559 -5.080 1.00 0.00 H new ATOM 147 N CYS A 14 -2.581 3.384 -5.659 1.00 0.00 N ATOM 148 CA CYS A 14 -1.726 4.564 -5.631 1.00 0.00 C ATOM 149 C CYS A 14 -2.427 5.727 -4.935 1.00 0.00 C ATOM 150 O CYS A 14 -3.644 5.711 -4.751 1.00 0.00 O ATOM 151 CB CYS A 14 -1.331 4.969 -7.052 1.00 0.00 C ATOM 152 SG CYS A 14 -0.411 3.687 -7.962 1.00 0.00 S ATOM 0 H CYS A 14 -3.348 3.435 -6.330 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.826 4.316 -5.069 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.233 5.220 -7.611 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.723 5.873 -7.005 1.00 0.00 H new ATOM 157 N ARG A 15 -1.650 6.735 -4.550 1.00 0.00 N ATOM 158 CA ARG A 15 -2.196 7.905 -3.874 1.00 0.00 C ATOM 159 C ARG A 15 -3.116 8.691 -4.804 1.00 0.00 C ATOM 160 O ARG A 15 -3.168 8.432 -6.006 1.00 0.00 O ATOM 161 CB ARG A 15 -1.065 8.807 -3.377 1.00 0.00 C ATOM 162 CG ARG A 15 -0.258 8.202 -2.240 1.00 0.00 C ATOM 163 CD ARG A 15 -1.079 8.105 -0.964 1.00 0.00 C ATOM 164 NE ARG A 15 -0.234 8.019 0.225 1.00 0.00 N ATOM 165 CZ ARG A 15 0.371 6.903 0.617 1.00 0.00 C ATOM 166 NH1 ARG A 15 0.225 5.786 -0.081 1.00 0.00 N ATOM 167 NH2 ARG A 15 1.123 6.904 1.710 1.00 0.00 N ATOM 0 H ARG A 15 -0.641 6.764 -4.695 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.779 7.560 -3.020 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.396 9.028 -4.209 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.487 9.756 -3.047 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.089 7.209 -2.527 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.629 8.810 -2.058 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.730 8.976 -0.884 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.725 7.228 -1.014 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.101 8.862 0.784 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.353 5.782 -0.921 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.691 4.931 0.222 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.237 7.762 2.250 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.587 6.047 2.010 1.00 0.00 H new ATOM 181 N GLY A 16 -3.840 9.652 -4.239 1.00 0.00 N ATOM 182 CA GLY A 16 -4.749 10.460 -5.032 1.00 0.00 C ATOM 183 C GLY A 16 -4.075 11.068 -6.246 1.00 0.00 C ATOM 184 O GLY A 16 -4.580 10.964 -7.363 1.00 0.00 O ATOM 0 H GLY A 16 -3.814 9.886 -3.246 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.588 9.845 -5.356 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.159 11.256 -4.411 1.00 0.00 H new ATOM 188 N GLY A 17 -2.929 11.706 -6.028 1.00 0.00 N ATOM 189 CA GLY A 17 -2.204 12.326 -7.122 1.00 0.00 C ATOM 190 C GLY A 17 -1.387 11.326 -7.915 1.00 0.00 C ATOM 191 O GLY A 17 -0.754 11.680 -8.911 1.00 0.00 O ATOM 0 H GLY A 17 -2.490 11.805 -5.113 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.911 12.822 -7.787 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.544 13.097 -6.726 1.00 0.00 H new ATOM 195 N LEU A 18 -1.398 10.072 -7.475 1.00 0.00 N ATOM 196 CA LEU A 18 -0.651 9.017 -8.150 1.00 0.00 C ATOM 197 C LEU A 18 -1.595 8.039 -8.843 1.00 0.00 C ATOM 198 O LEU A 18 -2.784 7.979 -8.528 1.00 0.00 O ATOM 199 CB LEU A 18 0.232 8.270 -7.149 1.00 0.00 C ATOM 200 CG LEU A 18 1.311 9.101 -6.455 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.045 8.264 -5.419 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.288 9.666 -7.476 1.00 0.00 C ATOM 0 H LEU A 18 -1.916 9.761 -6.653 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.019 9.481 -8.907 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.410 7.833 -6.384 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.716 7.443 -7.669 1.00 0.00 H new ATOM 0 HG LEU A 18 0.828 9.934 -5.944 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.809 8.872 -4.935 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.337 7.908 -4.671 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.516 7.411 -5.908 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.049 10.255 -6.964 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.764 8.847 -8.016 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.751 10.301 -8.181 1.00 0.00 H new ATOM 214 N CYS A 19 -1.056 7.273 -9.785 1.00 0.00 N ATOM 215 CA CYS A 19 -1.849 6.296 -10.522 1.00 0.00 C ATOM 216 C CYS A 19 -1.007 5.077 -10.887 1.00 0.00 C ATOM 217 O CYS A 19 0.208 5.178 -11.064 1.00 0.00 O ATOM 218 CB CYS A 19 -2.427 6.928 -11.789 1.00 0.00 C ATOM 219 SG CYS A 19 -3.723 8.170 -11.476 1.00 0.00 S ATOM 0 H CYS A 19 -0.073 7.310 -10.056 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.668 5.971 -9.880 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.618 7.396 -12.350 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.839 6.140 -12.420 1.00 0.00 H new ATOM 224 N CYS A 20 -1.660 3.925 -10.999 1.00 0.00 N ATOM 225 CA CYS A 20 -0.973 2.686 -11.342 1.00 0.00 C ATOM 226 C CYS A 20 -0.551 2.687 -12.809 1.00 0.00 C ATOM 227 O CYS A 20 -1.389 2.759 -13.707 1.00 0.00 O ATOM 228 CB CYS A 20 -1.876 1.483 -11.062 1.00 0.00 C ATOM 229 SG CYS A 20 -0.973 -0.055 -10.694 1.00 0.00 S ATOM 0 H CYS A 20 -2.665 3.824 -10.857 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.078 2.613 -10.724 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.527 1.719 -10.221 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.519 1.316 -11.926 1.00 0.00 H new ATOM 234 N SER A 21 0.755 2.607 -13.042 1.00 0.00 N ATOM 235 CA SER A 21 1.290 2.602 -14.399 1.00 0.00 C ATOM 236 C SER A 21 1.174 1.215 -15.024 1.00 0.00 C ATOM 237 O SER A 21 0.782 0.255 -14.361 1.00 0.00 O ATOM 238 CB SER A 21 2.753 3.050 -14.394 1.00 0.00 C ATOM 239 OG SER A 21 3.608 1.997 -13.987 1.00 0.00 O ATOM 0 H SER A 21 1.462 2.545 -12.309 1.00 0.00 H new ATOM 0 HA SER A 21 0.705 3.301 -14.996 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.036 3.388 -15.391 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.874 3.900 -13.723 1.00 0.00 H new ATOM 0 HG SER A 21 4.537 2.309 -13.994 1.00 0.00 H new ATOM 245 N GLN A 22 1.517 1.119 -16.304 1.00 0.00 N ATOM 246 CA GLN A 22 1.451 -0.149 -17.020 1.00 0.00 C ATOM 247 C GLN A 22 2.504 -1.123 -16.501 1.00 0.00 C ATOM 248 O GLN A 22 2.485 -2.308 -16.834 1.00 0.00 O ATOM 249 CB GLN A 22 1.644 0.076 -18.520 1.00 0.00 C ATOM 250 CG GLN A 22 1.073 -1.039 -19.382 1.00 0.00 C ATOM 251 CD GLN A 22 -0.427 -1.187 -19.226 1.00 0.00 C ATOM 252 OE1 GLN A 22 -1.164 -0.200 -19.228 1.00 0.00 O ATOM 253 NE2 GLN A 22 -0.889 -2.425 -19.092 1.00 0.00 N ATOM 0 H GLN A 22 1.844 1.905 -16.867 1.00 0.00 H new ATOM 0 HA GLN A 22 0.465 -0.582 -16.849 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.173 1.018 -18.801 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.709 0.177 -18.730 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.308 -0.841 -20.428 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.556 -1.980 -19.119 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.242 -3.214 -19.096 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.890 -2.587 -18.985 1.00 0.00 H new ATOM 262 N TYR A 23 3.420 -0.615 -15.684 1.00 0.00 N ATOM 263 CA TYR A 23 4.483 -1.440 -15.121 1.00 0.00 C ATOM 264 C TYR A 23 4.218 -1.740 -13.649 1.00 0.00 C ATOM 265 O TYR A 23 5.077 -2.273 -12.948 1.00 0.00 O ATOM 266 CB TYR A 23 5.835 -0.741 -15.275 1.00 0.00 C ATOM 267 CG TYR A 23 6.396 -0.811 -16.677 1.00 0.00 C ATOM 268 CD1 TYR A 23 7.160 -1.897 -17.087 1.00 0.00 C ATOM 269 CD2 TYR A 23 6.163 0.208 -17.592 1.00 0.00 C ATOM 270 CE1 TYR A 23 7.676 -1.965 -18.367 1.00 0.00 C ATOM 271 CE2 TYR A 23 6.673 0.148 -18.874 1.00 0.00 C ATOM 272 CZ TYR A 23 7.429 -0.940 -19.257 1.00 0.00 C ATOM 273 OH TYR A 23 7.940 -1.004 -20.533 1.00 0.00 O ATOM 0 H TYR A 23 3.448 0.363 -15.397 1.00 0.00 H new ATOM 0 HA TYR A 23 4.504 -2.383 -15.667 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.729 0.305 -14.987 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.548 -1.191 -14.584 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.354 -2.702 -16.393 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.573 1.062 -17.296 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.269 -2.815 -18.669 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.481 0.949 -19.573 1.00 0.00 H new ATOM 0 HH TYR A 23 7.673 -0.204 -21.033 1.00 0.00 H new ATOM 283 N GLY A 24 3.020 -1.394 -13.188 1.00 0.00 N ATOM 284 CA GLY A 24 2.661 -1.634 -11.802 1.00 0.00 C ATOM 285 C GLY A 24 3.314 -0.647 -10.855 1.00 0.00 C ATOM 286 O GLY A 24 3.325 -0.855 -9.641 1.00 0.00 O ATOM 0 H GLY A 24 2.292 -0.952 -13.749 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.578 -1.574 -11.695 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.953 -2.647 -11.524 1.00 0.00 H new ATOM 290 N TYR A 25 3.862 0.429 -11.409 1.00 0.00 N ATOM 291 CA TYR A 25 4.524 1.449 -10.605 1.00 0.00 C ATOM 292 C TYR A 25 3.680 2.718 -10.533 1.00 0.00 C ATOM 293 O TYR A 25 3.206 3.222 -11.551 1.00 0.00 O ATOM 294 CB TYR A 25 5.901 1.772 -11.187 1.00 0.00 C ATOM 295 CG TYR A 25 6.817 0.572 -11.276 1.00 0.00 C ATOM 296 CD1 TYR A 25 6.968 -0.294 -10.199 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.531 0.303 -12.437 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.804 -1.391 -10.276 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.368 -0.793 -12.523 1.00 0.00 C ATOM 300 CZ TYR A 25 8.502 -1.636 -11.440 1.00 0.00 C ATOM 301 OH TYR A 25 9.335 -2.728 -11.521 1.00 0.00 O ATOM 0 H TYR A 25 3.861 0.617 -12.411 1.00 0.00 H new ATOM 0 HA TYR A 25 4.646 1.057 -9.595 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.775 2.197 -12.183 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.376 2.536 -10.572 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.422 -0.106 -9.286 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.430 0.962 -13.287 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.910 -2.053 -9.429 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.914 -0.988 -13.434 1.00 0.00 H new ATOM 0 HH TYR A 25 9.751 -2.757 -12.408 1.00 0.00 H new ATOM 311 N CYS A 26 3.497 3.231 -9.320 1.00 0.00 N ATOM 312 CA CYS A 26 2.712 4.441 -9.112 1.00 0.00 C ATOM 313 C CYS A 26 3.416 5.656 -9.709 1.00 0.00 C ATOM 314 O CYS A 26 4.634 5.794 -9.605 1.00 0.00 O ATOM 315 CB CYS A 26 2.465 4.663 -7.618 1.00 0.00 C ATOM 316 SG CYS A 26 1.264 3.508 -6.883 1.00 0.00 S ATOM 0 H CYS A 26 3.882 2.827 -8.467 1.00 0.00 H new ATOM 0 HA CYS A 26 1.754 4.314 -9.617 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.412 4.572 -7.087 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.111 5.683 -7.467 1.00 0.00 H new ATOM 321 N GLY A 27 2.639 6.536 -10.334 1.00 0.00 N ATOM 322 CA GLY A 27 3.205 7.728 -10.938 1.00 0.00 C ATOM 323 C GLY A 27 2.146 8.743 -11.320 1.00 0.00 C ATOM 324 O GLY A 27 0.955 8.431 -11.338 1.00 0.00 O ATOM 0 H GLY A 27 1.628 6.444 -10.433 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.908 8.185 -10.242 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.772 7.448 -11.826 1.00 0.00 H new ATOM 328 N SER A 28 2.579 9.962 -11.625 1.00 0.00 N ATOM 329 CA SER A 28 1.659 11.028 -12.003 1.00 0.00 C ATOM 330 C SER A 28 1.686 11.259 -13.511 1.00 0.00 C ATOM 331 O SER A 28 2.537 10.721 -14.218 1.00 0.00 O ATOM 332 CB SER A 28 2.017 12.323 -11.271 1.00 0.00 C ATOM 333 OG SER A 28 3.406 12.385 -10.995 1.00 0.00 O ATOM 0 H SER A 28 3.561 10.236 -11.618 1.00 0.00 H new ATOM 0 HA SER A 28 0.652 10.724 -11.717 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.725 13.180 -11.878 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.455 12.385 -10.339 1.00 0.00 H new ATOM 0 HG SER A 28 3.610 13.222 -10.529 1.00 0.00 H new ATOM 339 N GLY A 29 0.746 12.065 -13.997 1.00 0.00 N ATOM 340 CA GLY A 29 0.678 12.353 -15.417 1.00 0.00 C ATOM 341 C GLY A 29 -0.434 11.592 -16.111 1.00 0.00 C ATOM 342 O GLY A 29 -0.974 10.655 -15.526 1.00 0.00 O ATOM 0 H GLY A 29 0.031 12.523 -13.432 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.526 13.423 -15.561 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.631 12.101 -15.882 1.00 0.00 H new ATOM 346 N PRO A 30 -0.763 12.011 -17.363 1.00 0.00 N ATOM 347 CA PRO A 30 -1.816 11.354 -18.119 1.00 0.00 C ATOM 348 C PRO A 30 -1.342 10.003 -18.659 1.00 0.00 C ATOM 349 O PRO A 30 -2.131 9.126 -19.011 1.00 0.00 O ATOM 350 CB PRO A 30 -2.182 12.337 -19.218 1.00 0.00 C ATOM 351 CG PRO A 30 -1.012 13.302 -19.322 1.00 0.00 C ATOM 352 CD PRO A 30 -0.145 13.117 -18.088 1.00 0.00 C ATOM 0 HA PRO A 30 -2.687 11.117 -17.508 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.348 11.821 -20.164 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.104 12.866 -18.977 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.436 13.107 -20.226 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.369 14.330 -19.387 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.885 12.886 -18.359 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.120 14.023 -17.482 1.00 0.00 H new ATOM 360 N LYS A 31 -0.023 9.853 -18.716 1.00 0.00 N ATOM 361 CA LYS A 31 0.587 8.622 -19.206 1.00 0.00 C ATOM 362 C LYS A 31 0.570 7.541 -18.130 1.00 0.00 C ATOM 363 O LYS A 31 0.918 6.388 -18.389 1.00 0.00 O ATOM 364 CB LYS A 31 2.026 8.886 -19.656 1.00 0.00 C ATOM 365 CG LYS A 31 2.522 7.909 -20.708 1.00 0.00 C ATOM 366 CD LYS A 31 2.380 8.480 -22.110 1.00 0.00 C ATOM 367 CE LYS A 31 1.033 8.126 -22.722 1.00 0.00 C ATOM 368 NZ LYS A 31 1.155 7.772 -24.163 1.00 0.00 N ATOM 0 H LYS A 31 0.645 10.569 -18.429 1.00 0.00 H new ATOM 0 HA LYS A 31 0.005 8.271 -20.058 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.094 9.899 -20.052 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.684 8.838 -18.788 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.567 7.667 -20.517 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.960 6.978 -20.635 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.492 9.564 -22.076 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.180 8.097 -22.743 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.596 7.289 -22.178 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.351 8.969 -22.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.216 7.537 -24.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.549 8.580 -24.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.786 6.952 -24.267 1.00 0.00 H new ATOM 382 N TYR A 32 0.163 7.919 -16.924 1.00 0.00 N ATOM 383 CA TYR A 32 0.102 6.982 -15.809 1.00 0.00 C ATOM 384 C TYR A 32 -1.324 6.854 -15.282 1.00 0.00 C ATOM 385 O TYR A 32 -1.730 5.794 -14.805 1.00 0.00 O ATOM 386 CB TYR A 32 1.035 7.433 -14.684 1.00 0.00 C ATOM 387 CG TYR A 32 2.501 7.239 -14.999 1.00 0.00 C ATOM 388 CD1 TYR A 32 3.099 7.911 -16.057 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.288 6.383 -14.238 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.438 7.737 -16.349 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.628 6.204 -14.522 1.00 0.00 C ATOM 392 CZ TYR A 32 5.199 6.883 -15.578 1.00 0.00 C ATOM 393 OH TYR A 32 6.533 6.706 -15.865 1.00 0.00 O ATOM 0 H TYR A 32 -0.130 8.868 -16.693 1.00 0.00 H new ATOM 0 HA TYR A 32 0.425 6.006 -16.170 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.854 8.487 -14.473 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.791 6.880 -13.777 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.507 8.581 -16.662 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.845 5.849 -13.411 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.887 8.267 -17.176 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.226 5.536 -13.920 1.00 0.00 H new ATOM 0 HH TYR A 32 6.924 6.074 -15.227 1.00 0.00 H new ATOM 403 N CYS A 33 -2.080 7.943 -15.372 1.00 0.00 N ATOM 404 CA CYS A 33 -3.462 7.956 -14.906 1.00 0.00 C ATOM 405 C CYS A 33 -4.418 7.556 -16.026 1.00 0.00 C ATOM 406 O CYS A 33 -5.392 6.840 -15.798 1.00 0.00 O ATOM 407 CB CYS A 33 -3.830 9.343 -14.376 1.00 0.00 C ATOM 408 SG CYS A 33 -3.258 9.666 -12.677 1.00 0.00 S ATOM 0 H CYS A 33 -1.759 8.828 -15.764 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.554 7.230 -14.098 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.408 10.098 -15.040 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.913 9.458 -14.411 1.00 0.00 H new ATOM 413 N ALA A 34 -4.132 8.025 -17.236 1.00 0.00 N ATOM 414 CA ALA A 34 -4.964 7.716 -18.392 1.00 0.00 C ATOM 415 C ALA A 34 -4.480 6.452 -19.094 1.00 0.00 C ATOM 416 O ALA A 34 -4.280 6.443 -20.310 1.00 0.00 O ATOM 417 CB ALA A 34 -4.978 8.889 -19.361 1.00 0.00 C ATOM 0 H ALA A 34 -3.330 8.621 -17.441 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.980 7.538 -18.040 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.603 8.644 -20.220 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.379 9.770 -18.860 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.962 9.094 -19.699 1.00 0.00 H new ATOM 423 N HIS A 35 -4.292 5.386 -18.323 1.00 0.00 N ATOM 424 CA HIS A 35 -3.831 4.116 -18.872 1.00 0.00 C ATOM 425 C HIS A 35 -2.550 4.307 -19.679 1.00 0.00 C ATOM 426 O HIS A 35 -1.503 3.754 -19.340 1.00 0.00 O ATOM 427 CB HIS A 35 -4.915 3.494 -19.752 1.00 0.00 C ATOM 428 CG HIS A 35 -4.747 2.019 -19.956 1.00 0.00 C ATOM 429 ND1 HIS A 35 -5.781 1.118 -19.820 1.00 0.00 N ATOM 430 CD2 HIS A 35 -3.657 1.290 -20.291 1.00 0.00 C ATOM 431 CE1 HIS A 35 -5.334 -0.102 -20.059 1.00 0.00 C ATOM 432 NE2 HIS A 35 -4.048 -0.025 -20.348 1.00 0.00 N ATOM 0 H HIS A 35 -4.452 5.376 -17.316 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.619 3.444 -18.041 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.890 3.682 -19.301 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.912 3.990 -20.723 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.664 1.672 -20.479 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.921 -1.008 -20.024 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.443 -0.814 -20.576 1.00 0.00 H new TER 441 HIS A 35