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= -0.206 X(o=-0.45,f=-0.08) USER MOD Set 1.2: A 6 GLN : amide:sc= -0.247 K(o=-0.45,f=-15!) USER MOD Single : A 1 SER N :NH3+ -130:sc= 1.28 (180deg=-0.331) USER MOD Single : A 1 SER OG : rot -130:sc= 1.1 USER MOD Single : A 21 SER OG : rot 180:sc= 0.448 USER MOD Single : A 22 GLN : amide:sc= -0.151 K(o=-0.15,f=-0.79) 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= 0.0241 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= -0.0871 X(o=-0.087,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.237 -0.143 -0.071 1.00 0.00 N ATOM 2 CA SER A 1 1.990 -0.083 -1.319 1.00 0.00 C ATOM 3 C SER A 1 3.490 -0.167 -1.052 1.00 0.00 C ATOM 4 O SER A 1 4.014 0.510 -0.169 1.00 0.00 O ATOM 5 CB SER A 1 1.666 1.209 -2.072 1.00 0.00 C ATOM 6 OG SER A 1 0.350 1.650 -1.786 1.00 0.00 O ATOM 0 H1 SER A 1 0.487 -0.859 -0.152 1.00 0.00 H new ATOM 0 H2 SER A 1 1.876 -0.399 0.708 1.00 0.00 H new ATOM 0 H3 SER A 1 0.810 0.786 0.122 1.00 0.00 H new ATOM 0 HA SER A 1 1.699 -0.936 -1.933 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.381 1.984 -1.795 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.773 1.045 -3.144 1.00 0.00 H new ATOM 0 HG SER A 1 -0.119 1.845 -2.624 1.00 0.00 H new ATOM 12 N GLY A 2 4.176 -1.004 -1.824 1.00 0.00 N ATOM 13 CA GLY A 2 5.609 -1.163 -1.657 1.00 0.00 C ATOM 14 C GLY A 2 6.345 0.162 -1.680 1.00 0.00 C ATOM 15 O GLY A 2 5.762 1.164 -2.089 1.00 0.00 O ATOM 0 H GLY A 2 3.765 -1.575 -2.562 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.808 -1.669 -0.712 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.995 -1.804 -2.450 1.00 0.00 H new ATOM 19 N PRO A 3 7.620 0.147 -1.237 1.00 0.00 N ATOM 20 CA PRO A 3 8.337 1.383 -0.974 1.00 0.00 C ATOM 21 C PRO A 3 8.762 2.059 -2.280 1.00 0.00 C ATOM 22 O PRO A 3 9.177 3.216 -2.311 1.00 0.00 O ATOM 23 CB PRO A 3 9.515 0.978 -0.104 1.00 0.00 C ATOM 24 CG PRO A 3 9.686 -0.519 -0.307 1.00 0.00 C ATOM 25 CD PRO A 3 8.325 -1.035 -0.748 1.00 0.00 C ATOM 0 HA PRO A 3 7.722 2.126 -0.466 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.417 1.517 -0.392 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.325 1.211 0.944 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.446 -0.727 -1.060 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.009 -1.004 0.614 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.422 -1.789 -1.529 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.791 -1.500 0.080 1.00 0.00 H new ATOM 33 N ASN A 4 8.647 1.302 -3.367 1.00 0.00 N ATOM 34 CA ASN A 4 9.011 1.801 -4.688 1.00 0.00 C ATOM 35 C ASN A 4 7.776 2.259 -5.457 1.00 0.00 C ATOM 36 O ASN A 4 7.872 2.699 -6.601 1.00 0.00 O ATOM 37 CB ASN A 4 9.747 0.718 -5.480 1.00 0.00 C ATOM 38 CG ASN A 4 11.009 0.248 -4.782 1.00 0.00 C ATOM 39 OD1 ASN A 4 12.103 0.741 -5.056 1.00 0.00 O ATOM 40 ND2 ASN A 4 10.861 -0.710 -3.875 1.00 0.00 N ATOM 0 H ASN A 4 8.305 0.341 -3.359 1.00 0.00 H new ATOM 0 HA ASN A 4 9.672 2.658 -4.556 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.082 -0.132 -5.633 1.00 0.00 H new ATOM 0 HB3 ASN A 4 10.003 1.104 -6.467 1.00 0.00 H new ATOM 0 HD21 ASN A 4 11.674 -1.067 -3.373 1.00 0.00 H new ATOM 0 HD22 ASN A 4 9.934 -1.089 -3.680 1.00 0.00 H new ATOM 47 N GLY A 5 6.614 2.151 -4.818 1.00 0.00 N ATOM 48 CA GLY A 5 5.376 2.558 -5.456 1.00 0.00 C ATOM 49 C GLY A 5 4.684 1.409 -6.164 1.00 0.00 C ATOM 50 O GLY A 5 4.035 1.606 -7.190 1.00 0.00 O ATOM 0 H GLY A 5 6.509 1.789 -3.870 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.705 2.976 -4.706 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.584 3.351 -6.174 1.00 0.00 H new ATOM 54 N GLN A 6 4.825 0.207 -5.615 1.00 0.00 N ATOM 55 CA GLN A 6 4.210 -0.977 -6.202 1.00 0.00 C ATOM 56 C GLN A 6 2.708 -1.000 -5.935 1.00 0.00 C ATOM 57 O GLN A 6 2.266 -0.826 -4.799 1.00 0.00 O ATOM 58 CB GLN A 6 4.858 -2.245 -5.644 1.00 0.00 C ATOM 59 CG GLN A 6 6.329 -2.385 -6.003 1.00 0.00 C ATOM 60 CD GLN A 6 7.248 -1.899 -4.900 1.00 0.00 C ATOM 61 OE1 GLN A 6 7.181 -0.741 -4.485 1.00 0.00 O ATOM 62 NE2 GLN A 6 8.113 -2.783 -4.417 1.00 0.00 N ATOM 0 H GLN A 6 5.359 0.028 -4.765 1.00 0.00 H new ATOM 0 HA GLN A 6 4.369 -0.941 -7.280 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.755 -2.248 -4.559 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.317 -3.114 -6.018 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.548 -3.431 -6.219 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.532 -1.822 -6.914 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.134 -3.732 -4.790 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.756 -2.513 -3.673 1.00 0.00 H new ATOM 71 N CYS A 7 1.928 -1.214 -6.989 1.00 0.00 N ATOM 72 CA CYS A 7 0.476 -1.259 -6.870 1.00 0.00 C ATOM 73 C CYS A 7 -0.080 -2.548 -7.468 1.00 0.00 C ATOM 74 O CYS A 7 0.466 -3.083 -8.432 1.00 0.00 O ATOM 75 CB CYS A 7 -0.151 -0.049 -7.566 1.00 0.00 C ATOM 76 SG CYS A 7 0.506 0.272 -9.234 1.00 0.00 S ATOM 0 H CYS A 7 2.278 -1.359 -7.936 1.00 0.00 H new ATOM 0 HA CYS A 7 0.223 -1.233 -5.810 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.228 -0.201 -7.634 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.008 0.835 -6.948 1.00 0.00 H new ATOM 81 N GLY A 8 -1.170 -3.042 -6.888 1.00 0.00 N ATOM 82 CA GLY A 8 -1.781 -4.264 -7.377 1.00 0.00 C ATOM 83 C GLY A 8 -1.950 -5.303 -6.287 1.00 0.00 C ATOM 84 O GLY A 8 -1.964 -4.941 -5.112 1.00 0.00 O ATOM 0 H GLY A 8 -1.640 -2.618 -6.089 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.755 -4.032 -7.808 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.168 -4.678 -8.178 1.00 0.00 H new ATOM 88 N PRO A 9 -2.078 -6.585 -6.695 1.00 0.00 N ATOM 89 CA PRO A 9 -2.723 -7.577 -5.852 1.00 0.00 C ATOM 90 C PRO A 9 -1.807 -7.998 -4.701 1.00 0.00 C ATOM 91 O PRO A 9 -1.165 -9.047 -4.734 1.00 0.00 O ATOM 92 CB PRO A 9 -3.066 -8.724 -6.789 1.00 0.00 C ATOM 93 CG PRO A 9 -2.981 -8.163 -8.198 1.00 0.00 C ATOM 94 CD PRO A 9 -2.055 -6.961 -8.105 1.00 0.00 C ATOM 0 HA PRO A 9 -3.620 -7.196 -5.364 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.371 -9.554 -6.658 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.065 -9.109 -6.583 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.590 -8.906 -8.893 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.966 -7.872 -8.564 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.046 -7.212 -8.432 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.401 -6.144 -8.739 1.00 0.00 H new ATOM 102 N GLY A 10 -1.845 -7.206 -3.634 1.00 0.00 N ATOM 103 CA GLY A 10 -1.112 -7.549 -2.429 1.00 0.00 C ATOM 104 C GLY A 10 -0.369 -6.364 -1.845 1.00 0.00 C ATOM 105 O GLY A 10 0.137 -6.431 -0.725 1.00 0.00 O ATOM 0 H GLY A 10 -2.370 -6.333 -3.582 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.805 -7.942 -1.685 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.401 -8.344 -2.654 1.00 0.00 H new ATOM 109 N TRP A 11 -0.301 -5.277 -2.606 1.00 0.00 N ATOM 110 CA TRP A 11 0.388 -4.073 -2.157 1.00 0.00 C ATOM 111 C TRP A 11 -0.590 -2.915 -1.994 1.00 0.00 C ATOM 112 O TRP A 11 -0.423 -2.068 -1.117 1.00 0.00 O ATOM 113 CB TRP A 11 1.488 -3.691 -3.149 1.00 0.00 C ATOM 114 CG TRP A 11 2.342 -4.850 -3.565 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.143 -5.671 -4.639 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.527 -5.319 -2.913 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.134 -6.621 -4.694 1.00 0.00 N ATOM 118 CE2 TRP A 11 3.995 -6.427 -3.647 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.240 -4.910 -1.783 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.142 -7.129 -3.284 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.377 -5.608 -1.424 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.820 -6.706 -2.173 1.00 0.00 C ATOM 0 H TRP A 11 -0.714 -5.205 -3.536 1.00 0.00 H new ATOM 0 HA TRP A 11 0.839 -4.283 -1.187 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.031 -3.249 -4.035 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.121 -2.925 -2.701 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.327 -5.586 -5.341 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.215 -7.352 -5.400 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.908 -4.063 -1.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.484 -7.977 -3.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.934 -5.302 -0.551 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.714 -7.229 -1.868 1.00 0.00 H new ATOM 133 N GLY A 12 -1.613 -2.884 -2.844 1.00 0.00 N ATOM 134 CA GLY A 12 -2.603 -1.826 -2.776 1.00 0.00 C ATOM 135 C GLY A 12 -2.544 -0.900 -3.974 1.00 0.00 C ATOM 136 O GLY A 12 -1.909 -1.214 -4.980 1.00 0.00 O ATOM 0 H GLY A 12 -1.773 -3.574 -3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.598 -2.267 -2.710 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.450 -1.247 -1.865 1.00 0.00 H new ATOM 140 N GLY A 13 -3.211 0.246 -3.868 1.00 0.00 N ATOM 141 CA GLY A 13 -3.221 1.202 -4.960 1.00 0.00 C ATOM 142 C GLY A 13 -2.264 2.355 -4.730 1.00 0.00 C ATOM 143 O GLY A 13 -1.394 2.285 -3.862 1.00 0.00 O ATOM 0 H GLY A 13 -3.744 0.529 -3.046 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.956 0.693 -5.887 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.231 1.592 -5.088 1.00 0.00 H new ATOM 147 N CYS A 14 -2.424 3.419 -5.510 1.00 0.00 N ATOM 148 CA CYS A 14 -1.566 4.591 -5.390 1.00 0.00 C ATOM 149 C CYS A 14 -2.345 5.781 -4.837 1.00 0.00 C ATOM 150 O CYS A 14 -3.576 5.785 -4.840 1.00 0.00 O ATOM 151 CB CYS A 14 -0.963 4.950 -6.749 1.00 0.00 C ATOM 152 SG CYS A 14 -0.204 3.542 -7.621 1.00 0.00 S ATOM 0 H CYS A 14 -3.140 3.493 -6.232 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.761 4.351 -4.695 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.743 5.376 -7.380 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.209 5.725 -6.607 1.00 0.00 H new ATOM 157 N ARG A 15 -1.619 6.788 -4.363 1.00 0.00 N ATOM 158 CA ARG A 15 -2.242 7.983 -3.806 1.00 0.00 C ATOM 159 C ARG A 15 -3.115 8.677 -4.847 1.00 0.00 C ATOM 160 O ARG A 15 -2.895 8.538 -6.049 1.00 0.00 O ATOM 161 CB ARG A 15 -1.173 8.950 -3.295 1.00 0.00 C ATOM 162 CG ARG A 15 -0.546 8.524 -1.977 1.00 0.00 C ATOM 163 CD ARG A 15 -1.223 9.198 -0.794 1.00 0.00 C ATOM 164 NE ARG A 15 -0.297 9.419 0.314 1.00 0.00 N ATOM 165 CZ ARG A 15 0.052 8.473 1.179 1.00 0.00 C ATOM 166 NH1 ARG A 15 -0.445 7.249 1.064 1.00 0.00 N ATOM 167 NH2 ARG A 15 0.900 8.750 2.161 1.00 0.00 N ATOM 0 H ARG A 15 -0.599 6.800 -4.353 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.874 7.677 -2.972 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.390 9.043 -4.047 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.617 9.938 -3.174 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.619 7.442 -1.871 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.515 8.773 -1.980 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.642 10.153 -1.112 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.055 8.582 -0.453 1.00 0.00 H new ATOM 0 HE ARG A 15 0.103 10.350 0.430 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.097 7.032 0.310 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.175 6.524 1.729 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.285 9.690 2.253 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.167 8.023 2.824 1.00 0.00 H new ATOM 181 N GLY A 16 -4.109 9.425 -4.376 1.00 0.00 N ATOM 182 CA GLY A 16 -5.000 10.128 -5.279 1.00 0.00 C ATOM 183 C GLY A 16 -4.252 10.967 -6.295 1.00 0.00 C ATOM 184 O GLY A 16 -4.745 11.206 -7.397 1.00 0.00 O ATOM 0 H GLY A 16 -4.312 9.556 -3.385 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.628 9.406 -5.801 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.665 10.770 -4.701 1.00 0.00 H new ATOM 188 N GLY A 17 -3.057 11.418 -5.925 1.00 0.00 N ATOM 189 CA GLY A 17 -2.260 12.232 -6.823 1.00 0.00 C ATOM 190 C GLY A 17 -1.557 11.407 -7.883 1.00 0.00 C ATOM 191 O GLY A 17 -1.292 11.892 -8.984 1.00 0.00 O ATOM 0 H GLY A 17 -2.627 11.234 -5.019 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.901 12.969 -7.307 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.519 12.785 -6.246 1.00 0.00 H new ATOM 195 N LEU A 18 -1.253 10.157 -7.552 1.00 0.00 N ATOM 196 CA LEU A 18 -0.575 9.262 -8.484 1.00 0.00 C ATOM 197 C LEU A 18 -1.533 8.202 -9.016 1.00 0.00 C ATOM 198 O LEU A 18 -2.688 8.125 -8.594 1.00 0.00 O ATOM 199 CB LEU A 18 0.618 8.591 -7.800 1.00 0.00 C ATOM 200 CG LEU A 18 1.711 9.528 -7.286 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.714 8.763 -6.436 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.411 10.220 -8.447 1.00 0.00 C ATOM 0 H LEU A 18 -1.465 9.740 -6.646 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.217 9.856 -9.325 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.247 8.004 -6.960 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.069 7.891 -8.504 1.00 0.00 H new ATOM 0 HG LEU A 18 1.245 10.291 -6.663 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.484 9.446 -6.079 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.202 8.316 -5.584 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.175 7.978 -7.035 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.186 10.883 -8.062 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.864 9.471 -9.097 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.685 10.802 -9.015 1.00 0.00 H new ATOM 214 N CYS A 19 -1.047 7.384 -9.943 1.00 0.00 N ATOM 215 CA CYS A 19 -1.858 6.326 -10.532 1.00 0.00 C ATOM 216 C CYS A 19 -1.004 5.106 -10.866 1.00 0.00 C ATOM 217 O CYS A 19 0.202 5.220 -11.085 1.00 0.00 O ATOM 218 CB CYS A 19 -2.557 6.833 -11.795 1.00 0.00 C ATOM 219 SG CYS A 19 -3.781 8.148 -11.491 1.00 0.00 S ATOM 0 H CYS A 19 -0.094 7.434 -10.303 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.611 6.031 -9.801 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.804 7.206 -12.489 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.054 5.995 -12.284 1.00 0.00 H new ATOM 224 N CYS A 20 -1.637 3.939 -10.902 1.00 0.00 N ATOM 225 CA CYS A 20 -0.937 2.697 -11.208 1.00 0.00 C ATOM 226 C CYS A 20 -0.508 2.661 -12.672 1.00 0.00 C ATOM 227 O CYS A 20 -1.344 2.680 -13.575 1.00 0.00 O ATOM 228 CB CYS A 20 -1.830 1.494 -10.897 1.00 0.00 C ATOM 229 SG CYS A 20 -0.914 -0.049 -10.581 1.00 0.00 S ATOM 0 H CYS A 20 -2.635 3.827 -10.723 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.044 2.649 -10.585 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.443 1.725 -10.026 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.511 1.335 -11.733 1.00 0.00 H new ATOM 234 N SER A 21 0.800 2.609 -12.898 1.00 0.00 N ATOM 235 CA SER A 21 1.341 2.573 -14.252 1.00 0.00 C ATOM 236 C SER A 21 1.264 1.164 -14.832 1.00 0.00 C ATOM 237 O SER A 21 0.885 0.218 -14.141 1.00 0.00 O ATOM 238 CB SER A 21 2.792 3.060 -14.257 1.00 0.00 C ATOM 239 OG SER A 21 3.672 2.045 -13.806 1.00 0.00 O ATOM 0 H SER A 21 1.505 2.591 -12.161 1.00 0.00 H new ATOM 0 HA SER A 21 0.740 3.236 -14.874 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.072 3.367 -15.264 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.886 3.938 -13.618 1.00 0.00 H new ATOM 0 HG SER A 21 4.593 2.380 -13.820 1.00 0.00 H new ATOM 245 N GLN A 22 1.625 1.034 -16.104 1.00 0.00 N ATOM 246 CA GLN A 22 1.596 -0.259 -16.777 1.00 0.00 C ATOM 247 C GLN A 22 2.661 -1.192 -16.211 1.00 0.00 C ATOM 248 O GLN A 22 2.671 -2.389 -16.501 1.00 0.00 O ATOM 249 CB GLN A 22 1.806 -0.080 -18.282 1.00 0.00 C ATOM 250 CG GLN A 22 0.612 0.534 -18.994 1.00 0.00 C ATOM 251 CD GLN A 22 0.035 -0.378 -20.058 1.00 0.00 C ATOM 252 OE1 GLN A 22 0.073 -1.602 -19.930 1.00 0.00 O ATOM 253 NE2 GLN A 22 -0.504 0.215 -21.118 1.00 0.00 N ATOM 0 H GLN A 22 1.941 1.808 -16.689 1.00 0.00 H new ATOM 0 HA GLN A 22 0.618 -0.707 -16.605 1.00 0.00 H new ATOM 0 HB2 GLN A 22 2.680 0.550 -18.446 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.025 -1.050 -18.728 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.162 0.768 -18.263 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.912 1.476 -19.452 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.514 1.233 -21.183 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.908 -0.348 -21.867 1.00 0.00 H new ATOM 262 N TYR A 23 3.557 -0.637 -15.402 1.00 0.00 N ATOM 263 CA TYR A 23 4.628 -1.419 -14.797 1.00 0.00 C ATOM 264 C TYR A 23 4.355 -1.664 -13.316 1.00 0.00 C ATOM 265 O TYR A 23 5.219 -2.145 -12.584 1.00 0.00 O ATOM 266 CB TYR A 23 5.969 -0.703 -14.967 1.00 0.00 C ATOM 267 CG TYR A 23 6.227 -0.228 -16.380 1.00 0.00 C ATOM 268 CD1 TYR A 23 6.488 -1.134 -17.401 1.00 0.00 C ATOM 269 CD2 TYR A 23 6.211 1.125 -16.693 1.00 0.00 C ATOM 270 CE1 TYR A 23 6.724 -0.705 -18.693 1.00 0.00 C ATOM 271 CE2 TYR A 23 6.445 1.563 -17.982 1.00 0.00 C ATOM 272 CZ TYR A 23 6.701 0.644 -18.978 1.00 0.00 C ATOM 273 OH TYR A 23 6.936 1.076 -20.263 1.00 0.00 O ATOM 0 H TYR A 23 3.563 0.351 -15.150 1.00 0.00 H new ATOM 0 HA TYR A 23 4.670 -2.383 -15.305 1.00 0.00 H new ATOM 0 HB2 TYR A 23 6.002 0.153 -14.293 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.772 -1.377 -14.667 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.507 -2.191 -17.181 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.012 1.847 -15.915 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.925 -1.422 -19.475 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.428 2.619 -18.209 1.00 0.00 H new ATOM 0 HH TYR A 23 6.883 2.054 -20.294 1.00 0.00 H new ATOM 283 N GLY A 24 3.144 -1.329 -12.881 1.00 0.00 N ATOM 284 CA GLY A 24 2.776 -1.519 -11.490 1.00 0.00 C ATOM 285 C GLY A 24 3.419 -0.496 -10.575 1.00 0.00 C ATOM 286 O GLY A 24 3.469 -0.685 -9.359 1.00 0.00 O ATOM 0 H GLY A 24 2.411 -0.929 -13.467 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.692 -1.458 -11.393 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.069 -2.520 -11.173 1.00 0.00 H new ATOM 290 N TYR A 25 3.913 0.590 -11.159 1.00 0.00 N ATOM 291 CA TYR A 25 4.560 1.645 -10.388 1.00 0.00 C ATOM 292 C TYR A 25 3.711 2.913 -10.382 1.00 0.00 C ATOM 293 O TYR A 25 3.257 3.376 -11.428 1.00 0.00 O ATOM 294 CB TYR A 25 5.945 1.948 -10.962 1.00 0.00 C ATOM 295 CG TYR A 25 6.886 0.765 -10.930 1.00 0.00 C ATOM 296 CD1 TYR A 25 7.111 0.063 -9.752 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.551 0.350 -12.077 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.970 -1.018 -9.717 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.410 -0.731 -12.052 1.00 0.00 C ATOM 300 CZ TYR A 25 8.617 -1.412 -10.870 1.00 0.00 C ATOM 301 OH TYR A 25 9.474 -2.488 -10.841 1.00 0.00 O ATOM 0 H TYR A 25 3.878 0.763 -12.164 1.00 0.00 H new ATOM 0 HA TYR A 25 4.668 1.296 -9.361 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.836 2.287 -11.992 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.389 2.770 -10.401 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.605 0.368 -8.848 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.394 0.882 -13.004 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.134 -1.552 -8.793 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.917 -1.042 -12.953 1.00 0.00 H new ATOM 0 HH TYR A 25 9.846 -2.634 -11.736 1.00 0.00 H new ATOM 311 N CYS A 26 3.502 3.471 -9.194 1.00 0.00 N ATOM 312 CA CYS A 26 2.709 4.685 -9.048 1.00 0.00 C ATOM 313 C CYS A 26 3.424 5.880 -9.671 1.00 0.00 C ATOM 314 O CYS A 26 4.614 6.092 -9.445 1.00 0.00 O ATOM 315 CB CYS A 26 2.426 4.960 -7.570 1.00 0.00 C ATOM 316 SG CYS A 26 1.681 3.556 -6.681 1.00 0.00 S ATOM 0 H CYS A 26 3.871 3.101 -8.318 1.00 0.00 H new ATOM 0 HA CYS A 26 1.764 4.537 -9.570 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.359 5.234 -7.077 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.760 5.820 -7.493 1.00 0.00 H new ATOM 321 N GLY A 27 2.688 6.659 -10.458 1.00 0.00 N ATOM 322 CA GLY A 27 3.268 7.823 -11.102 1.00 0.00 C ATOM 323 C GLY A 27 2.220 8.834 -11.525 1.00 0.00 C ATOM 324 O GLY A 27 1.026 8.536 -11.529 1.00 0.00 O ATOM 0 H GLY A 27 1.700 6.505 -10.661 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.973 8.299 -10.420 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.836 7.505 -11.976 1.00 0.00 H new ATOM 328 N SER A 28 2.668 10.034 -11.881 1.00 0.00 N ATOM 329 CA SER A 28 1.760 11.094 -12.303 1.00 0.00 C ATOM 330 C SER A 28 1.769 11.246 -13.821 1.00 0.00 C ATOM 331 O SER A 28 2.584 10.635 -14.512 1.00 0.00 O ATOM 332 CB SER A 28 2.148 12.419 -11.644 1.00 0.00 C ATOM 333 OG SER A 28 3.541 12.473 -11.388 1.00 0.00 O ATOM 0 H SER A 28 3.654 10.296 -11.886 1.00 0.00 H new ATOM 0 HA SER A 28 0.752 10.821 -11.989 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.862 13.248 -12.291 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.599 12.539 -10.710 1.00 0.00 H new ATOM 0 HG SER A 28 3.763 13.330 -10.968 1.00 0.00 H new ATOM 339 N GLY A 29 0.856 12.066 -14.333 1.00 0.00 N ATOM 340 CA GLY A 29 0.776 12.284 -15.766 1.00 0.00 C ATOM 341 C GLY A 29 -0.367 11.520 -16.405 1.00 0.00 C ATOM 342 O GLY A 29 -0.930 10.635 -15.762 1.00 0.00 O ATOM 0 H GLY A 29 0.171 12.583 -13.782 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.652 13.349 -15.962 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.715 11.982 -16.230 1.00 0.00 H new ATOM 346 N PRO A 30 -0.698 11.879 -17.675 1.00 0.00 N ATOM 347 CA PRO A 30 -1.779 11.215 -18.383 1.00 0.00 C ATOM 348 C PRO A 30 -1.354 9.821 -18.850 1.00 0.00 C ATOM 349 O PRO A 30 -2.174 8.959 -19.165 1.00 0.00 O ATOM 350 CB PRO A 30 -2.127 12.146 -19.532 1.00 0.00 C ATOM 351 CG PRO A 30 -0.929 13.066 -19.701 1.00 0.00 C ATOM 352 CD PRO A 30 -0.053 12.922 -18.467 1.00 0.00 C ATOM 0 HA PRO A 30 -2.650 11.040 -17.752 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.319 11.584 -20.446 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.030 12.716 -19.313 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.370 12.803 -20.599 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.255 14.099 -19.819 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.966 12.643 -18.735 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.008 13.859 -17.913 1.00 0.00 H new ATOM 360 N LYS A 31 -0.041 9.618 -18.889 1.00 0.00 N ATOM 361 CA LYS A 31 0.524 8.342 -19.312 1.00 0.00 C ATOM 362 C LYS A 31 0.500 7.332 -18.169 1.00 0.00 C ATOM 363 O LYS A 31 0.810 6.156 -18.362 1.00 0.00 O ATOM 364 CB LYS A 31 1.959 8.536 -19.806 1.00 0.00 C ATOM 365 CG LYS A 31 2.528 7.318 -20.513 1.00 0.00 C ATOM 366 CD LYS A 31 2.979 7.653 -21.925 1.00 0.00 C ATOM 367 CE LYS A 31 1.916 7.287 -22.951 1.00 0.00 C ATOM 368 NZ LYS A 31 1.332 8.495 -23.598 1.00 0.00 N ATOM 0 H LYS A 31 0.652 10.321 -18.633 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.085 7.955 -20.129 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.988 9.387 -20.486 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.596 8.784 -18.957 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.371 6.927 -19.944 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.774 6.531 -20.548 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.202 8.718 -21.994 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.902 7.119 -22.150 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.353 6.642 -23.713 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.124 6.716 -22.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.612 8.204 -24.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.892 9.098 -22.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.083 9.027 -24.082 1.00 0.00 H new ATOM 382 N TYR A 32 0.130 7.797 -16.982 1.00 0.00 N ATOM 383 CA TYR A 32 0.066 6.934 -15.808 1.00 0.00 C ATOM 384 C TYR A 32 -1.355 6.863 -15.260 1.00 0.00 C ATOM 385 O TYR A 32 -1.775 5.839 -14.720 1.00 0.00 O ATOM 386 CB TYR A 32 1.019 7.441 -14.724 1.00 0.00 C ATOM 387 CG TYR A 32 2.479 7.221 -15.049 1.00 0.00 C ATOM 388 CD1 TYR A 32 3.069 7.841 -16.143 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.269 6.393 -14.261 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.402 7.642 -16.444 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.603 6.189 -14.553 1.00 0.00 C ATOM 392 CZ TYR A 32 5.165 6.816 -15.646 1.00 0.00 C ATOM 393 OH TYR A 32 6.494 6.616 -15.941 1.00 0.00 O ATOM 0 H TYR A 32 -0.131 8.767 -16.806 1.00 0.00 H new ATOM 0 HA TYR A 32 0.369 5.931 -16.109 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.846 8.506 -14.570 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.785 6.941 -13.784 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.475 8.490 -16.769 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.832 5.900 -13.405 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.844 8.131 -17.300 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.203 5.543 -13.930 1.00 0.00 H new ATOM 0 HH TYR A 32 6.888 6.008 -15.281 1.00 0.00 H new ATOM 403 N CYS A 33 -2.093 7.959 -15.404 1.00 0.00 N ATOM 404 CA CYS A 33 -3.468 8.024 -14.924 1.00 0.00 C ATOM 405 C CYS A 33 -4.451 7.702 -16.046 1.00 0.00 C ATOM 406 O CYS A 33 -5.541 7.185 -15.801 1.00 0.00 O ATOM 407 CB CYS A 33 -3.766 9.412 -14.353 1.00 0.00 C ATOM 408 SG CYS A 33 -3.198 9.649 -12.639 1.00 0.00 S ATOM 0 H CYS A 33 -1.761 8.814 -15.850 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.587 7.281 -14.135 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.295 10.163 -14.987 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.841 9.587 -14.396 1.00 0.00 H new ATOM 413 N ALA A 34 -4.057 8.010 -17.277 1.00 0.00 N ATOM 414 CA ALA A 34 -4.902 7.751 -18.437 1.00 0.00 C ATOM 415 C ALA A 34 -6.332 8.218 -18.189 1.00 0.00 C ATOM 416 O ALA A 34 -7.274 7.427 -18.256 1.00 0.00 O ATOM 417 CB ALA A 34 -4.880 6.271 -18.785 1.00 0.00 C ATOM 0 H ALA A 34 -3.158 8.439 -17.497 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.504 8.317 -19.280 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.515 6.092 -19.653 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.859 5.966 -19.013 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.251 5.693 -17.939 1.00 0.00 H new ATOM 423 N HIS A 35 -6.488 9.506 -17.901 1.00 0.00 N ATOM 424 CA HIS A 35 -7.805 10.078 -17.644 1.00 0.00 C ATOM 425 C HIS A 35 -8.512 9.328 -16.518 1.00 0.00 C ATOM 426 O HIS A 35 -7.885 8.927 -15.538 1.00 0.00 O ATOM 427 CB HIS A 35 -8.658 10.040 -18.912 1.00 0.00 C ATOM 428 CG HIS A 35 -9.797 11.013 -18.898 1.00 0.00 C ATOM 429 ND1 HIS A 35 -10.725 11.100 -19.914 1.00 0.00 N ATOM 430 CD2 HIS A 35 -10.155 11.943 -17.982 1.00 0.00 C ATOM 431 CE1 HIS A 35 -11.604 12.043 -19.624 1.00 0.00 C ATOM 432 NE2 HIS A 35 -11.281 12.570 -18.457 1.00 0.00 N ATOM 0 H HIS A 35 -5.719 10.173 -17.840 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.670 11.115 -17.338 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.023 10.249 -19.773 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.053 9.033 -19.044 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.649 12.153 -17.051 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.444 12.333 -20.237 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -11.786 13.320 -17.985 1.00 0.00 H new TER 441 HIS A 35