USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 347 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 18 ASN : amide:sc= 0.422 K(o=3,f=-7.3!) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 150:sc= 1.61 (180deg=-0.34) USER MOD Set 1.3: A 35 SER OG : rot 61:sc= 0.961 USER MOD Set 2.1: A 23 ASN : amide:sc= 0.152 K(o=0.87,f=-5!) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.715 K(o=0.87,f=-2.8!) USER MOD Single : A 8 SER OG : rot -102:sc= 0.11 USER MOD Single : A 10 THR OG1 : rot -114:sc= 1.14 USER MOD Single : A 12 SER OG : rot -43:sc= 0.918 USER MOD Single : A 17 ASN : amide:sc= 0.73 K(o=0.73,f=-7.7!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.857 F(o=-1.5,f=-0.86) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 2.4 (180deg=2.15) USER MOD Single : A 33 HIS : no HD1:sc= -0.379 K(o=-0.38,f=-1.1) USER MOD Single : A 37 ASN : amide:sc= 0.693 K(o=0.69,f=-0.02) USER MOD Single : A 38 TYR OH : rot 160:sc= 1.11 USER MOD Single : A 43 HIS : no HD1:sc= -0.0109 X(o=-0.011,f=-0.011) USER MOD Single : A 44 LYS NZ :NH3+ 168:sc= 1.54 (180deg=1.16) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 1.308 2.383 1.665 1.00 1.00 N ATOM 38 CA LEU A 3 1.328 3.632 0.917 1.00 1.00 C ATOM 39 C LEU A 3 1.880 3.463 -0.502 1.00 1.00 C ATOM 40 O LEU A 3 2.294 2.376 -0.912 1.00 1.00 O ATOM 41 CB LEU A 3 2.157 4.664 1.694 1.00 1.00 C ATOM 42 CG LEU A 3 1.559 5.020 3.065 1.00 1.00 C ATOM 43 CD1 LEU A 3 2.616 5.754 3.896 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.317 5.909 2.922 1.00 1.00 C ATOM 0 HA LEU A 3 0.299 3.975 0.808 1.00 1.00 H new ATOM 0 HB2 LEU A 3 3.166 4.276 1.835 1.00 1.00 H new ATOM 0 HB3 LEU A 3 2.245 5.572 1.097 1.00 1.00 H new ATOM 0 HG LEU A 3 1.258 4.096 3.559 1.00 1.00 H new ATOM 0 HD11 LEU A 3 2.200 6.010 4.870 1.00 1.00 H new ATOM 0 HD12 LEU A 3 3.485 5.110 4.031 1.00 1.00 H new ATOM 0 HD13 LEU A 3 2.917 6.665 3.379 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -0.080 6.141 3.910 1.00 1.00 H new ATOM 0 HD22 LEU A 3 0.588 6.834 2.413 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.441 5.384 2.341 1.00 1.00 H new ATOM 56 N CYS A 4 1.850 4.558 -1.261 1.00 1.00 N ATOM 57 CA CYS A 4 2.510 4.749 -2.539 1.00 1.00 C ATOM 58 C CYS A 4 3.051 6.173 -2.494 1.00 1.00 C ATOM 59 O CYS A 4 2.271 7.119 -2.586 1.00 1.00 O ATOM 60 CB CYS A 4 1.550 4.592 -3.723 1.00 1.00 C ATOM 61 SG CYS A 4 0.948 2.933 -4.054 1.00 1.00 S ATOM 0 H CYS A 4 1.328 5.386 -0.975 1.00 1.00 H new ATOM 0 HA CYS A 4 3.287 3.999 -2.686 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.690 5.239 -3.552 1.00 1.00 H new ATOM 0 HB3 CYS A 4 2.051 4.958 -4.619 1.00 1.00 H new ATOM 66 N GLU A 5 4.365 6.324 -2.301 1.00 1.00 N ATOM 67 CA GLU A 5 5.050 7.610 -2.293 1.00 1.00 C ATOM 68 C GLU A 5 5.118 8.147 -3.725 1.00 1.00 C ATOM 69 O GLU A 5 6.172 8.124 -4.360 1.00 1.00 O ATOM 70 CB GLU A 5 6.434 7.431 -1.652 1.00 1.00 C ATOM 71 CG GLU A 5 7.313 6.351 -2.309 1.00 1.00 C ATOM 72 CD GLU A 5 8.710 6.881 -2.617 1.00 1.00 C ATOM 73 OE1 GLU A 5 9.661 6.492 -1.948 1.00 1.00 O ATOM 74 OE2 GLU A 5 8.794 7.780 -3.638 1.00 1.00 O ATOM 0 H GLU A 5 4.991 5.535 -2.143 1.00 1.00 H new ATOM 0 HA GLU A 5 4.510 8.347 -1.698 1.00 1.00 H new ATOM 0 HB2 GLU A 5 6.963 8.383 -1.690 1.00 1.00 H new ATOM 0 HB3 GLU A 5 6.302 7.182 -0.599 1.00 1.00 H new ATOM 0 HG2 GLU A 5 7.387 5.488 -1.647 1.00 1.00 H new ATOM 0 HG3 GLU A 5 6.842 6.007 -3.230 1.00 1.00 H new ATOM 82 N ARG A 6 3.982 8.600 -4.246 1.00 1.00 N ATOM 83 CA ARG A 6 3.813 8.919 -5.652 1.00 1.00 C ATOM 84 C ARG A 6 3.955 10.406 -5.966 1.00 1.00 C ATOM 85 O ARG A 6 3.256 11.223 -5.367 1.00 1.00 O ATOM 86 CB ARG A 6 2.414 8.466 -6.095 1.00 1.00 C ATOM 87 CG ARG A 6 2.457 7.045 -6.655 1.00 1.00 C ATOM 88 CD ARG A 6 1.057 6.480 -6.900 1.00 1.00 C ATOM 89 NE ARG A 6 0.317 7.280 -7.889 1.00 1.00 N ATOM 90 CZ ARG A 6 -0.862 6.941 -8.426 1.00 1.00 C ATOM 91 NH1 ARG A 6 -1.408 5.754 -8.142 1.00 1.00 N ATOM 92 NH2 ARG A 6 -1.491 7.801 -9.231 1.00 1.00 N ATOM 0 H ARG A 6 3.141 8.757 -3.690 1.00 1.00 H new ATOM 0 HA ARG A 6 4.607 8.399 -6.189 1.00 1.00 H new ATOM 0 HB2 ARG A 6 1.728 8.508 -5.249 1.00 1.00 H new ATOM 0 HB3 ARG A 6 2.028 9.149 -6.852 1.00 1.00 H new ATOM 0 HG2 ARG A 6 3.018 7.041 -7.590 1.00 1.00 H new ATOM 0 HG3 ARG A 6 2.992 6.398 -5.960 1.00 1.00 H new ATOM 0 HD2 ARG A 6 1.135 5.450 -7.249 1.00 1.00 H new ATOM 0 HD3 ARG A 6 0.503 6.457 -5.961 1.00 1.00 H new ATOM 0 HE ARG A 6 0.735 8.161 -8.189 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -0.927 5.108 -7.517 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -2.306 5.495 -8.550 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -1.073 8.709 -9.433 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -2.389 7.550 -9.644 1.00 1.00 H new ATOM 106 N PRO A 7 4.827 10.774 -6.919 1.00 1.00 N ATOM 107 CA PRO A 7 4.811 12.107 -7.493 1.00 1.00 C ATOM 108 C PRO A 7 3.559 12.192 -8.382 1.00 1.00 C ATOM 109 O PRO A 7 2.918 13.235 -8.502 1.00 1.00 O ATOM 110 CB PRO A 7 6.081 12.234 -8.343 1.00 1.00 C ATOM 111 CG PRO A 7 6.928 11.007 -7.998 1.00 1.00 C ATOM 112 CD PRO A 7 5.928 9.988 -7.455 1.00 1.00 C ATOM 0 HA PRO A 7 4.786 12.899 -6.745 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.841 12.259 -9.406 1.00 1.00 H new ATOM 0 HB3 PRO A 7 6.615 13.156 -8.115 1.00 1.00 H new ATOM 0 HG2 PRO A 7 7.447 10.624 -8.877 1.00 1.00 H new ATOM 0 HG3 PRO A 7 7.691 11.247 -7.257 1.00 1.00 H new ATOM 0 HD2 PRO A 7 5.585 9.317 -8.242 1.00 1.00 H new ATOM 0 HD3 PRO A 7 6.380 9.367 -6.682 1.00 1.00 H new ATOM 120 N SER A 8 3.219 11.069 -9.032 1.00 1.00 N ATOM 121 CA SER A 8 2.083 10.911 -9.912 1.00 1.00 C ATOM 122 C SER A 8 0.785 10.937 -9.104 1.00 1.00 C ATOM 123 O SER A 8 0.196 9.891 -8.820 1.00 1.00 O ATOM 124 CB SER A 8 2.280 9.582 -10.652 1.00 1.00 C ATOM 125 OG SER A 8 2.805 8.608 -9.759 1.00 1.00 O ATOM 0 H SER A 8 3.765 10.212 -8.945 1.00 1.00 H new ATOM 0 HA SER A 8 2.011 11.726 -10.633 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.330 9.239 -11.062 1.00 1.00 H new ATOM 0 HB3 SER A 8 2.959 9.721 -11.494 1.00 1.00 H new ATOM 0 HG SER A 8 3.766 8.502 -9.919 1.00 1.00 H new ATOM 131 N GLY A 9 0.309 12.142 -8.806 1.00 1.00 N ATOM 132 CA GLY A 9 -0.997 12.416 -8.237 1.00 1.00 C ATOM 133 C GLY A 9 -1.487 13.698 -8.894 1.00 1.00 C ATOM 134 O GLY A 9 -1.867 13.668 -10.062 1.00 1.00 O ATOM 0 H GLY A 9 0.852 12.991 -8.964 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.685 11.593 -8.429 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -0.933 12.533 -7.155 1.00 1.00 H new ATOM 138 N THR A 10 -1.428 14.823 -8.180 1.00 1.00 N ATOM 139 CA THR A 10 -1.657 16.134 -8.772 1.00 1.00 C ATOM 140 C THR A 10 -0.323 16.734 -9.212 1.00 1.00 C ATOM 141 O THR A 10 -0.042 16.889 -10.399 1.00 1.00 O ATOM 142 CB THR A 10 -2.360 17.055 -7.763 1.00 1.00 C ATOM 143 OG1 THR A 10 -1.705 17.042 -6.503 1.00 1.00 O ATOM 144 CG2 THR A 10 -3.811 16.627 -7.568 1.00 1.00 C ATOM 0 H THR A 10 -1.221 14.848 -7.181 1.00 1.00 H new ATOM 0 HA THR A 10 -2.302 16.030 -9.645 1.00 1.00 H new ATOM 0 HB THR A 10 -2.323 18.065 -8.170 1.00 1.00 H new ATOM 0 HG1 THR A 10 -2.294 16.637 -5.832 1.00 1.00 H new ATOM 0 HG21 THR A 10 -4.293 17.291 -6.850 1.00 1.00 H new ATOM 0 HG22 THR A 10 -4.337 16.680 -8.521 1.00 1.00 H new ATOM 0 HG23 THR A 10 -3.841 15.604 -7.193 1.00 1.00 H new ATOM 152 N TRP A 11 0.494 17.102 -8.227 1.00 1.00 N ATOM 153 CA TRP A 11 1.696 17.894 -8.429 1.00 1.00 C ATOM 154 C TRP A 11 2.865 17.056 -8.950 1.00 1.00 C ATOM 155 O TRP A 11 3.920 16.962 -8.324 1.00 1.00 O ATOM 156 CB TRP A 11 2.022 18.623 -7.126 1.00 1.00 C ATOM 157 CG TRP A 11 2.901 19.831 -7.232 1.00 1.00 C ATOM 158 CD1 TRP A 11 3.767 20.137 -8.228 1.00 1.00 C ATOM 159 CD2 TRP A 11 2.987 20.929 -6.287 1.00 1.00 C ATOM 160 NE1 TRP A 11 4.365 21.351 -7.970 1.00 1.00 N ATOM 161 CE2 TRP A 11 3.907 21.893 -6.788 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.371 21.208 -5.053 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.204 23.072 -6.095 1.00 1.00 C ATOM 164 CZ3 TRP A 11 2.699 22.363 -4.328 1.00 1.00 C ATOM 165 CH2 TRP A 11 3.633 23.279 -4.830 1.00 1.00 C ATOM 0 H TRP A 11 0.333 16.852 -7.251 1.00 1.00 H new ATOM 0 HA TRP A 11 1.515 18.633 -9.210 1.00 1.00 H new ATOM 0 HB2 TRP A 11 1.083 18.925 -6.661 1.00 1.00 H new ATOM 0 HB3 TRP A 11 2.499 17.914 -6.450 1.00 1.00 H new ATOM 0 HD1 TRP A 11 3.960 19.522 -9.094 1.00 1.00 H new ATOM 0 HE1 TRP A 11 5.057 21.792 -8.575 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.635 20.523 -4.659 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 4.862 23.811 -6.527 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 2.227 22.548 -3.374 1.00 1.00 H new ATOM 0 HH2 TRP A 11 3.913 24.142 -4.245 1.00 1.00 H new ATOM 176 N SER A 12 2.730 16.532 -10.162 1.00 1.00 N ATOM 177 CA SER A 12 3.749 15.690 -10.761 1.00 1.00 C ATOM 178 C SER A 12 4.751 16.578 -11.497 1.00 1.00 C ATOM 179 O SER A 12 4.898 16.491 -12.714 1.00 1.00 O ATOM 180 CB SER A 12 3.049 14.697 -11.690 1.00 1.00 C ATOM 181 OG SER A 12 2.003 14.090 -10.958 1.00 1.00 O ATOM 0 H SER A 12 1.912 16.680 -10.753 1.00 1.00 H new ATOM 0 HA SER A 12 4.306 15.124 -10.014 1.00 1.00 H new ATOM 0 HB2 SER A 12 2.655 15.207 -12.569 1.00 1.00 H new ATOM 0 HB3 SER A 12 3.753 13.945 -12.047 1.00 1.00 H new ATOM 0 HG SER A 12 2.322 13.862 -10.060 1.00 1.00 H new ATOM 187 N GLY A 13 5.433 17.444 -10.742 1.00 1.00 N ATOM 188 CA GLY A 13 6.337 18.442 -11.288 1.00 1.00 C ATOM 189 C GLY A 13 7.190 19.074 -10.192 1.00 1.00 C ATOM 190 O GLY A 13 7.203 18.599 -9.053 1.00 1.00 O ATOM 0 H GLY A 13 5.367 17.466 -9.724 1.00 1.00 H new ATOM 0 HA2 GLY A 13 6.983 17.981 -12.035 1.00 1.00 H new ATOM 0 HA3 GLY A 13 5.763 19.216 -11.797 1.00 1.00 H new ATOM 194 N VAL A 14 7.916 20.138 -10.550 1.00 1.00 N ATOM 195 CA VAL A 14 8.790 20.856 -9.633 1.00 1.00 C ATOM 196 C VAL A 14 7.939 21.461 -8.515 1.00 1.00 C ATOM 197 O VAL A 14 6.893 22.051 -8.783 1.00 1.00 O ATOM 198 CB VAL A 14 9.602 21.929 -10.380 1.00 1.00 C ATOM 199 CG1 VAL A 14 10.600 22.616 -9.436 1.00 1.00 C ATOM 200 CG2 VAL A 14 10.382 21.320 -11.554 1.00 1.00 C ATOM 0 H VAL A 14 7.909 20.524 -11.494 1.00 1.00 H new ATOM 0 HA VAL A 14 9.512 20.168 -9.192 1.00 1.00 H new ATOM 0 HB VAL A 14 8.889 22.661 -10.760 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.162 23.370 -9.987 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.059 23.092 -8.618 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.288 21.874 -9.032 1.00 1.00 H new ATOM 0 HG21 VAL A 14 10.945 22.103 -12.062 1.00 1.00 H new ATOM 0 HG22 VAL A 14 11.070 20.562 -11.180 1.00 1.00 H new ATOM 0 HG23 VAL A 14 9.685 20.862 -12.255 1.00 1.00 H new ATOM 210 N CYS A 15 8.378 21.294 -7.267 1.00 1.00 N ATOM 211 CA CYS A 15 7.584 21.606 -6.086 1.00 1.00 C ATOM 212 C CYS A 15 7.790 23.017 -5.551 1.00 1.00 C ATOM 213 O CYS A 15 6.881 23.578 -4.949 1.00 1.00 O ATOM 214 CB CYS A 15 7.906 20.621 -4.970 1.00 1.00 C ATOM 215 SG CYS A 15 9.385 21.024 -4.020 1.00 1.00 S ATOM 0 H CYS A 15 9.307 20.934 -7.049 1.00 1.00 H new ATOM 0 HA CYS A 15 6.544 21.530 -6.405 1.00 1.00 H new ATOM 0 HB2 CYS A 15 7.055 20.571 -4.290 1.00 1.00 H new ATOM 0 HB3 CYS A 15 8.027 19.628 -5.403 1.00 1.00 H new ATOM 220 N GLY A 16 9.007 23.555 -5.628 1.00 1.00 N ATOM 221 CA GLY A 16 9.343 24.797 -4.944 1.00 1.00 C ATOM 222 C GLY A 16 9.432 24.650 -3.413 1.00 1.00 C ATOM 223 O GLY A 16 10.352 25.200 -2.812 1.00 1.00 O ATOM 0 H GLY A 16 9.776 23.147 -6.159 1.00 1.00 H new ATOM 0 HA2 GLY A 16 10.297 25.164 -5.322 1.00 1.00 H new ATOM 0 HA3 GLY A 16 8.593 25.550 -5.186 1.00 1.00 H new ATOM 227 N ASN A 17 8.495 23.945 -2.761 1.00 1.00 N ATOM 228 CA ASN A 17 8.370 23.930 -1.308 1.00 1.00 C ATOM 229 C ASN A 17 7.619 22.696 -0.771 1.00 1.00 C ATOM 230 O ASN A 17 6.548 22.331 -1.255 1.00 1.00 O ATOM 231 CB ASN A 17 7.664 25.212 -0.857 1.00 1.00 C ATOM 232 CG ASN A 17 7.483 25.218 0.652 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.432 24.833 1.151 1.00 1.00 O ATOM 234 ND2 ASN A 17 8.513 25.608 1.395 1.00 1.00 N ATOM 0 H ASN A 17 7.801 23.368 -3.237 1.00 1.00 H new ATOM 0 HA ASN A 17 9.377 23.875 -0.895 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.246 26.081 -1.163 1.00 1.00 H new ATOM 0 HB3 ASN A 17 6.693 25.291 -1.346 1.00 1.00 H new ATOM 0 HD21 ASN A 17 8.443 25.592 2.412 1.00 1.00 H new ATOM 0 HD22 ASN A 17 9.374 25.923 0.948 1.00 1.00 H new ATOM 241 N ASN A 18 8.186 22.086 0.276 1.00 1.00 N ATOM 242 CA ASN A 18 7.698 20.898 0.967 1.00 1.00 C ATOM 243 C ASN A 18 6.293 21.060 1.535 1.00 1.00 C ATOM 244 O ASN A 18 5.407 20.247 1.291 1.00 1.00 O ATOM 245 CB ASN A 18 8.682 20.599 2.101 1.00 1.00 C ATOM 246 CG ASN A 18 8.394 19.255 2.745 1.00 1.00 C ATOM 247 OD1 ASN A 18 7.511 19.121 3.587 1.00 1.00 O ATOM 248 ND2 ASN A 18 9.120 18.219 2.354 1.00 1.00 N ATOM 0 H ASN A 18 9.053 22.435 0.685 1.00 1.00 H new ATOM 0 HA ASN A 18 7.636 20.082 0.247 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.700 20.607 1.713 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.622 21.385 2.854 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.948 17.296 2.753 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.851 18.344 1.653 1.00 1.00 H new ATOM 255 N ASN A 19 6.123 22.089 2.356 1.00 1.00 N ATOM 256 CA ASN A 19 4.847 22.433 2.976 1.00 1.00 C ATOM 257 C ASN A 19 3.741 22.606 1.932 1.00 1.00 C ATOM 258 O ASN A 19 2.683 21.988 2.043 1.00 1.00 O ATOM 259 CB ASN A 19 4.967 23.666 3.875 1.00 1.00 C ATOM 260 CG ASN A 19 3.617 23.965 4.518 1.00 1.00 C ATOM 261 OD1 ASN A 19 3.168 23.225 5.387 1.00 1.00 O ATOM 262 ND2 ASN A 19 2.949 25.030 4.088 1.00 1.00 N ATOM 0 H ASN A 19 6.881 22.720 2.615 1.00 1.00 H new ATOM 0 HA ASN A 19 4.565 21.595 3.613 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.718 23.494 4.646 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.300 24.523 3.290 1.00 1.00 H new ATOM 0 HD21 ASN A 19 2.035 25.252 4.482 1.00 1.00 H new ATOM 0 HD22 ASN A 19 3.350 25.626 3.364 1.00 1.00 H new ATOM 269 N ALA A 20 3.985 23.426 0.906 1.00 1.00 N ATOM 270 CA ALA A 20 3.024 23.594 -0.178 1.00 1.00 C ATOM 271 C ALA A 20 2.695 22.234 -0.787 1.00 1.00 C ATOM 272 O ALA A 20 1.523 21.878 -0.910 1.00 1.00 O ATOM 273 CB ALA A 20 3.553 24.544 -1.255 1.00 1.00 C ATOM 0 H ALA A 20 4.836 23.979 0.807 1.00 1.00 H new ATOM 0 HA ALA A 20 2.118 24.037 0.235 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.811 24.646 -2.047 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.749 25.521 -0.814 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.476 24.143 -1.672 1.00 1.00 H new ATOM 279 N CYS A 21 3.734 21.470 -1.147 1.00 1.00 N ATOM 280 CA CYS A 21 3.561 20.134 -1.696 1.00 1.00 C ATOM 281 C CYS A 21 2.639 19.286 -0.817 1.00 1.00 C ATOM 282 O CYS A 21 1.648 18.752 -1.310 1.00 1.00 O ATOM 283 CB CYS A 21 4.910 19.441 -1.896 1.00 1.00 C ATOM 284 SG CYS A 21 4.802 17.642 -2.060 1.00 1.00 S ATOM 0 H CYS A 21 4.707 21.764 -1.064 1.00 1.00 H new ATOM 0 HA CYS A 21 3.087 20.240 -2.672 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.386 19.848 -2.788 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.557 19.680 -1.052 1.00 1.00 H new ATOM 289 N LYS A 22 2.946 19.163 0.479 1.00 1.00 N ATOM 290 CA LYS A 22 2.179 18.297 1.364 1.00 1.00 C ATOM 291 C LYS A 22 0.738 18.778 1.494 1.00 1.00 C ATOM 292 O LYS A 22 -0.183 17.961 1.468 1.00 1.00 O ATOM 293 CB LYS A 22 2.875 18.084 2.717 1.00 1.00 C ATOM 294 CG LYS A 22 2.591 19.105 3.821 1.00 1.00 C ATOM 295 CD LYS A 22 3.317 18.779 5.136 1.00 1.00 C ATOM 296 CE LYS A 22 4.849 18.854 5.018 1.00 1.00 C ATOM 297 NZ LYS A 22 5.483 17.581 4.623 1.00 1.00 N ATOM 0 H LYS A 22 3.718 19.652 0.932 1.00 1.00 H new ATOM 0 HA LYS A 22 2.135 17.309 0.905 1.00 1.00 H new ATOM 0 HB2 LYS A 22 2.595 17.098 3.089 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.951 18.065 2.544 1.00 1.00 H new ATOM 0 HG2 LYS A 22 2.894 20.095 3.480 1.00 1.00 H new ATOM 0 HG3 LYS A 22 1.517 19.145 4.005 1.00 1.00 H new ATOM 0 HD2 LYS A 22 2.984 19.472 5.909 1.00 1.00 H new ATOM 0 HD3 LYS A 22 3.033 17.778 5.462 1.00 1.00 H new ATOM 0 HE2 LYS A 22 5.110 19.620 4.288 1.00 1.00 H new ATOM 0 HE3 LYS A 22 5.262 19.172 5.975 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 6.353 17.778 4.088 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 5.717 17.031 5.474 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 4.826 17.036 4.028 1.00 1.00 H new ATOM 311 N ASN A 23 0.544 20.096 1.618 1.00 1.00 N ATOM 312 CA ASN A 23 -0.791 20.670 1.623 1.00 1.00 C ATOM 313 C ASN A 23 -1.516 20.211 0.365 1.00 1.00 C ATOM 314 O ASN A 23 -2.453 19.425 0.452 1.00 1.00 O ATOM 315 CB ASN A 23 -0.729 22.202 1.728 1.00 1.00 C ATOM 316 CG ASN A 23 -2.114 22.857 1.774 1.00 1.00 C ATOM 317 OD1 ASN A 23 -3.024 22.519 1.019 1.00 1.00 O ATOM 318 ND2 ASN A 23 -2.291 23.829 2.665 1.00 1.00 N ATOM 0 H ASN A 23 1.297 20.777 1.716 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.345 20.325 2.496 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.174 22.477 2.625 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -0.175 22.597 0.876 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -3.191 24.305 2.729 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -1.527 24.098 3.285 1.00 1.00 H new ATOM 325 N GLN A 24 -1.058 20.656 -0.806 1.00 1.00 N ATOM 326 CA GLN A 24 -1.744 20.390 -2.060 1.00 1.00 C ATOM 327 C GLN A 24 -1.987 18.891 -2.257 1.00 1.00 C ATOM 328 O GLN A 24 -3.080 18.499 -2.653 1.00 1.00 O ATOM 329 CB GLN A 24 -0.975 21.027 -3.220 1.00 1.00 C ATOM 330 CG GLN A 24 -1.088 22.558 -3.134 1.00 1.00 C ATOM 331 CD GLN A 24 -0.348 23.314 -4.233 1.00 1.00 C ATOM 332 OE1 GLN A 24 -0.310 22.776 -5.448 1.00 1.00 O flip ATOM 333 NE2 GLN A 24 0.193 24.388 -3.991 1.00 1.00 N flip ATOM 0 H GLN A 24 -0.206 21.207 -0.906 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.732 20.850 -2.031 1.00 1.00 H new ATOM 0 HB2 GLN A 24 0.072 20.727 -3.184 1.00 1.00 H new ATOM 0 HB3 GLN A 24 -1.375 20.675 -4.171 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -2.142 22.834 -3.169 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -0.705 22.883 -2.167 1.00 1.00 H new ATOM 0 HE21 GLN A 24 0.150 24.780 -3.050 1.00 1.00 H new ATOM 0 HE22 GLN A 24 0.686 24.889 -4.730 1.00 1.00 H new ATOM 342 N CYS A 25 -0.996 18.058 -1.935 1.00 1.00 N ATOM 343 CA CYS A 25 -1.131 16.608 -1.905 1.00 1.00 C ATOM 344 C CYS A 25 -2.372 16.162 -1.127 1.00 1.00 C ATOM 345 O CYS A 25 -3.303 15.624 -1.722 1.00 1.00 O ATOM 346 CB CYS A 25 0.133 15.992 -1.307 1.00 1.00 C ATOM 347 SG CYS A 25 -0.017 14.292 -0.712 1.00 1.00 S ATOM 0 H CYS A 25 -0.062 18.382 -1.684 1.00 1.00 H new ATOM 0 HA CYS A 25 -1.258 16.257 -2.929 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.920 16.024 -2.061 1.00 1.00 H new ATOM 0 HB3 CYS A 25 0.461 16.618 -0.477 1.00 1.00 H new ATOM 352 N ILE A 26 -2.395 16.364 0.195 1.00 1.00 N ATOM 353 CA ILE A 26 -3.442 15.775 1.035 1.00 1.00 C ATOM 354 C ILE A 26 -4.752 16.572 0.933 1.00 1.00 C ATOM 355 O ILE A 26 -5.827 16.101 1.324 1.00 1.00 O ATOM 356 CB ILE A 26 -2.934 15.614 2.482 1.00 1.00 C ATOM 357 CG1 ILE A 26 -2.947 16.942 3.255 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.541 14.967 2.471 1.00 1.00 C ATOM 359 CD1 ILE A 26 -2.257 16.878 4.621 1.00 1.00 C ATOM 0 H ILE A 26 -1.709 16.924 0.701 1.00 1.00 H new ATOM 0 HA ILE A 26 -3.676 14.775 0.669 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.619 14.955 3.015 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.460 17.707 2.650 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.981 17.257 3.397 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.184 14.854 3.495 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -1.599 13.987 1.997 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -0.850 15.600 1.914 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -2.310 17.855 5.101 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -2.757 16.138 5.247 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -1.213 16.595 4.488 1.00 1.00 H new ATOM 371 N ASN A 27 -4.657 17.789 0.397 1.00 1.00 N ATOM 372 CA ASN A 27 -5.765 18.701 0.186 1.00 1.00 C ATOM 373 C ASN A 27 -6.525 18.287 -1.072 1.00 1.00 C ATOM 374 O ASN A 27 -7.701 17.941 -0.980 1.00 1.00 O ATOM 375 CB ASN A 27 -5.200 20.122 0.115 1.00 1.00 C ATOM 376 CG ASN A 27 -6.234 21.230 0.001 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.406 20.993 -0.266 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.784 22.464 0.206 1.00 1.00 N ATOM 0 H ASN A 27 -3.765 18.176 0.087 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.483 18.669 1.005 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.598 20.300 1.006 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.529 20.185 -0.741 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.423 23.257 0.143 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.800 22.618 0.426 1.00 1.00 H new ATOM 385 N LEU A 28 -5.861 18.254 -2.233 1.00 1.00 N ATOM 386 CA LEU A 28 -6.510 17.893 -3.485 1.00 1.00 C ATOM 387 C LEU A 28 -6.780 16.387 -3.515 1.00 1.00 C ATOM 388 O LEU A 28 -7.945 15.989 -3.497 1.00 1.00 O ATOM 389 CB LEU A 28 -5.689 18.357 -4.693 1.00 1.00 C ATOM 390 CG LEU A 28 -5.866 19.846 -5.044 1.00 1.00 C ATOM 391 CD1 LEU A 28 -5.412 20.797 -3.932 1.00 1.00 C ATOM 392 CD2 LEU A 28 -5.072 20.156 -6.318 1.00 1.00 C ATOM 0 H LEU A 28 -4.870 18.475 -2.325 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.468 18.409 -3.547 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -4.634 18.165 -4.496 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -5.967 17.756 -5.559 1.00 1.00 H new ATOM 0 HG LEU A 28 -6.934 20.011 -5.185 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -5.566 21.828 -4.250 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -5.992 20.605 -3.029 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -4.354 20.636 -3.725 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -5.192 21.209 -6.574 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -4.017 19.941 -6.150 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -5.442 19.539 -7.137 1.00 1.00 H new ATOM 404 N GLU A 29 -5.745 15.534 -3.489 1.00 1.00 N ATOM 405 CA GLU A 29 -5.981 14.095 -3.396 1.00 1.00 C ATOM 406 C GLU A 29 -6.078 13.756 -1.905 1.00 1.00 C ATOM 407 O GLU A 29 -5.971 14.642 -1.062 1.00 1.00 O ATOM 408 CB GLU A 29 -4.981 13.254 -4.223 1.00 1.00 C ATOM 409 CG GLU A 29 -3.476 13.349 -3.921 1.00 1.00 C ATOM 410 CD GLU A 29 -2.755 14.436 -4.721 1.00 1.00 C ATOM 411 OE1 GLU A 29 -1.826 14.123 -5.463 1.00 1.00 O ATOM 412 OE2 GLU A 29 -3.206 15.709 -4.592 1.00 1.00 O ATOM 0 H GLU A 29 -4.764 15.810 -3.530 1.00 1.00 H new ATOM 0 HA GLU A 29 -6.923 13.817 -3.870 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -5.269 12.208 -4.118 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.121 13.519 -5.271 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -3.340 13.543 -2.857 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -3.011 12.386 -4.132 1.00 1.00 H new ATOM 420 N LYS A 30 -6.431 12.521 -1.551 1.00 1.00 N ATOM 421 CA LYS A 30 -6.790 12.146 -0.179 1.00 1.00 C ATOM 422 C LYS A 30 -5.684 11.415 0.581 1.00 1.00 C ATOM 423 O LYS A 30 -5.952 10.790 1.608 1.00 1.00 O ATOM 424 CB LYS A 30 -8.162 11.462 -0.166 1.00 1.00 C ATOM 425 CG LYS A 30 -9.257 12.510 -0.435 1.00 1.00 C ATOM 426 CD LYS A 30 -9.496 13.442 0.773 1.00 1.00 C ATOM 427 CE LYS A 30 -9.536 14.940 0.412 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.208 15.530 0.128 1.00 1.00 N ATOM 0 H LYS A 30 -6.477 11.745 -2.211 1.00 1.00 H new ATOM 0 HA LYS A 30 -6.890 13.059 0.407 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -8.198 10.679 -0.924 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.332 10.981 0.797 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -8.977 13.109 -1.301 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.188 12.001 -0.687 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.438 13.168 1.249 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -8.708 13.277 1.508 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.176 15.075 -0.460 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -9.997 15.488 1.234 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.329 16.490 -0.252 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.652 15.573 1.006 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -7.709 14.942 -0.570 1.00 1.00 H new ATOM 442 N ALA A 31 -4.465 11.450 0.044 1.00 1.00 N ATOM 443 CA ALA A 31 -3.232 11.015 0.689 1.00 1.00 C ATOM 444 C ALA A 31 -3.130 11.396 2.169 1.00 1.00 C ATOM 445 O ALA A 31 -3.817 12.301 2.641 1.00 1.00 O ATOM 446 CB ALA A 31 -2.085 11.655 -0.084 1.00 1.00 C ATOM 0 H ALA A 31 -4.305 11.801 -0.900 1.00 1.00 H new ATOM 0 HA ALA A 31 -3.202 9.926 0.670 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.136 11.359 0.362 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.117 11.325 -1.122 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.181 12.740 -0.045 1.00 1.00 H new ATOM 452 N ARG A 32 -2.276 10.676 2.904 1.00 1.00 N ATOM 453 CA ARG A 32 -2.091 10.880 4.334 1.00 1.00 C ATOM 454 C ARG A 32 -1.102 12.013 4.564 1.00 1.00 C ATOM 455 O ARG A 32 -1.483 13.044 5.109 1.00 1.00 O ATOM 456 CB ARG A 32 -1.633 9.577 5.021 1.00 1.00 C ATOM 457 CG ARG A 32 -2.565 8.364 4.854 1.00 1.00 C ATOM 458 CD ARG A 32 -3.785 8.360 5.796 1.00 1.00 C ATOM 459 NE ARG A 32 -4.652 9.535 5.625 1.00 1.00 N ATOM 460 CZ ARG A 32 -5.297 9.854 4.493 1.00 1.00 C ATOM 461 NH1 ARG A 32 -5.401 8.963 3.504 1.00 1.00 N ATOM 462 NH2 ARG A 32 -5.802 11.077 4.324 1.00 1.00 N ATOM 0 H ARG A 32 -1.694 9.933 2.517 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.045 11.159 4.782 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -0.650 9.311 4.633 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -1.513 9.774 6.086 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -2.918 8.332 3.823 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -1.989 7.454 5.022 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -4.369 7.457 5.620 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -3.439 8.319 6.829 1.00 1.00 H new ATOM 0 HE ARG A 32 -4.772 10.154 6.427 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -4.989 8.036 3.608 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -5.892 9.210 2.645 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -5.699 11.777 5.058 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -6.291 11.312 3.460 1.00 1.00 H new ATOM 476 N HIS A 33 0.173 11.786 4.244 1.00 1.00 N ATOM 477 CA HIS A 33 1.184 12.830 4.190 1.00 1.00 C ATOM 478 C HIS A 33 1.579 13.121 2.741 1.00 1.00 C ATOM 479 O HIS A 33 1.208 12.406 1.808 1.00 1.00 O ATOM 480 CB HIS A 33 2.366 12.501 5.113 1.00 1.00 C ATOM 481 CG HIS A 33 2.952 11.125 4.952 1.00 1.00 C ATOM 482 ND1 HIS A 33 2.420 10.020 5.595 1.00 1.00 N ATOM 483 CD2 HIS A 33 4.078 10.666 4.311 1.00 1.00 C ATOM 484 CE1 HIS A 33 3.217 8.975 5.321 1.00 1.00 C ATOM 485 NE2 HIS A 33 4.245 9.303 4.538 1.00 1.00 N ATOM 0 H HIS A 33 0.531 10.859 4.013 1.00 1.00 H new ATOM 0 HA HIS A 33 0.767 13.760 4.577 1.00 1.00 H new ATOM 0 HB2 HIS A 33 3.154 13.234 4.941 1.00 1.00 H new ATOM 0 HB3 HIS A 33 2.041 12.619 6.147 1.00 1.00 H new ATOM 0 HD2 HIS A 33 4.740 11.277 3.715 1.00 1.00 H new ATOM 0 HE1 HIS A 33 3.044 7.977 5.695 1.00 1.00 H new ATOM 0 HE2 HIS A 33 4.984 8.695 4.186 1.00 1.00 H new ATOM 493 N GLY A 34 2.381 14.169 2.578 1.00 1.00 N ATOM 494 CA GLY A 34 3.073 14.528 1.361 1.00 1.00 C ATOM 495 C GLY A 34 4.335 15.256 1.810 1.00 1.00 C ATOM 496 O GLY A 34 4.460 15.602 2.991 1.00 1.00 O ATOM 0 H GLY A 34 2.571 14.822 3.338 1.00 1.00 H new ATOM 0 HA2 GLY A 34 3.318 13.643 0.773 1.00 1.00 H new ATOM 0 HA3 GLY A 34 2.454 15.167 0.731 1.00 1.00 H new ATOM 500 N SER A 35 5.287 15.463 0.908 1.00 1.00 N ATOM 501 CA SER A 35 6.541 16.150 1.168 1.00 1.00 C ATOM 502 C SER A 35 7.248 16.294 -0.164 1.00 1.00 C ATOM 503 O SER A 35 7.141 15.422 -1.019 1.00 1.00 O ATOM 504 CB SER A 35 7.430 15.333 2.117 1.00 1.00 C ATOM 505 OG SER A 35 7.044 15.564 3.457 1.00 1.00 O ATOM 0 H SER A 35 5.202 15.145 -0.057 1.00 1.00 H new ATOM 0 HA SER A 35 6.347 17.115 1.635 1.00 1.00 H new ATOM 0 HB2 SER A 35 7.347 14.272 1.883 1.00 1.00 H new ATOM 0 HB3 SER A 35 8.475 15.609 1.978 1.00 1.00 H new ATOM 0 HG SER A 35 6.116 15.275 3.585 1.00 1.00 H new ATOM 511 N CYS A 36 7.978 17.387 -0.334 1.00 1.00 N ATOM 512 CA CYS A 36 8.868 17.541 -1.460 1.00 1.00 C ATOM 513 C CYS A 36 10.263 17.129 -1.036 1.00 1.00 C ATOM 514 O CYS A 36 10.681 17.484 0.070 1.00 1.00 O ATOM 515 CB CYS A 36 8.889 18.984 -1.922 1.00 1.00 C ATOM 516 SG CYS A 36 9.976 19.184 -3.325 1.00 1.00 S ATOM 0 H CYS A 36 7.966 18.183 0.304 1.00 1.00 H new ATOM 0 HA CYS A 36 8.521 16.916 -2.283 1.00 1.00 H new ATOM 0 HB2 CYS A 36 7.881 19.300 -2.189 1.00 1.00 H new ATOM 0 HB3 CYS A 36 9.219 19.627 -1.106 1.00 1.00 H new ATOM 521 N ASN A 37 10.965 16.407 -1.911 1.00 1.00 N ATOM 522 CA ASN A 37 12.372 16.072 -1.741 1.00 1.00 C ATOM 523 C ASN A 37 13.080 16.355 -3.062 1.00 1.00 C ATOM 524 O ASN A 37 12.423 16.491 -4.096 1.00 1.00 O ATOM 525 CB ASN A 37 12.503 14.594 -1.349 1.00 1.00 C ATOM 526 CG ASN A 37 13.877 14.276 -0.765 1.00 1.00 C ATOM 527 OD1 ASN A 37 14.064 14.362 0.443 1.00 1.00 O ATOM 528 ND2 ASN A 37 14.862 13.923 -1.584 1.00 1.00 N ATOM 0 H ASN A 37 10.561 16.034 -2.770 1.00 1.00 H new ATOM 0 HA ASN A 37 12.826 16.668 -0.949 1.00 1.00 H new ATOM 0 HB2 ASN A 37 11.732 14.343 -0.620 1.00 1.00 H new ATOM 0 HB3 ASN A 37 12.328 13.970 -2.225 1.00 1.00 H new ATOM 0 HD21 ASN A 37 15.789 13.719 -1.209 1.00 1.00 H new ATOM 0 HD22 ASN A 37 14.692 13.856 -2.587 1.00 1.00 H new ATOM 535 N TYR A 38 14.411 16.462 -3.051 1.00 1.00 N ATOM 536 CA TYR A 38 15.146 16.488 -4.302 1.00 1.00 C ATOM 537 C TYR A 38 14.971 15.117 -4.949 1.00 1.00 C ATOM 538 O TYR A 38 15.316 14.108 -4.335 1.00 1.00 O ATOM 539 CB TYR A 38 16.626 16.818 -4.086 1.00 1.00 C ATOM 540 CG TYR A 38 17.378 16.919 -5.401 1.00 1.00 C ATOM 541 CD1 TYR A 38 17.884 15.756 -6.013 1.00 1.00 C ATOM 542 CD2 TYR A 38 17.398 18.139 -6.105 1.00 1.00 C ATOM 543 CE1 TYR A 38 18.348 15.800 -7.339 1.00 1.00 C ATOM 544 CE2 TYR A 38 17.903 18.188 -7.415 1.00 1.00 C ATOM 545 CZ TYR A 38 18.331 17.011 -8.049 1.00 1.00 C ATOM 546 OH TYR A 38 18.715 17.031 -9.356 1.00 1.00 O ATOM 0 H TYR A 38 14.983 16.530 -2.209 1.00 1.00 H new ATOM 0 HA TYR A 38 14.759 17.274 -4.951 1.00 1.00 H new ATOM 0 HB2 TYR A 38 16.713 17.760 -3.544 1.00 1.00 H new ATOM 0 HB3 TYR A 38 17.083 16.049 -3.464 1.00 1.00 H new ATOM 0 HD1 TYR A 38 17.916 14.828 -5.462 1.00 1.00 H new ATOM 0 HD2 TYR A 38 17.025 19.038 -5.637 1.00 1.00 H new ATOM 0 HE1 TYR A 38 18.718 14.902 -7.812 1.00 1.00 H new ATOM 0 HE2 TYR A 38 17.962 19.133 -7.935 1.00 1.00 H new ATOM 0 HH TYR A 38 18.357 17.833 -9.790 1.00 1.00 H new ATOM 556 N VAL A 39 14.418 15.072 -6.158 1.00 1.00 N ATOM 557 CA VAL A 39 14.380 13.878 -6.983 1.00 1.00 C ATOM 558 C VAL A 39 14.570 14.405 -8.394 1.00 1.00 C ATOM 559 O VAL A 39 13.738 15.193 -8.848 1.00 1.00 O ATOM 560 CB VAL A 39 13.047 13.119 -6.841 1.00 1.00 C ATOM 561 CG1 VAL A 39 13.079 11.846 -7.699 1.00 1.00 C ATOM 562 CG2 VAL A 39 12.759 12.724 -5.388 1.00 1.00 C ATOM 0 H VAL A 39 13.977 15.881 -6.595 1.00 1.00 H new ATOM 0 HA VAL A 39 15.143 13.155 -6.696 1.00 1.00 H new ATOM 0 HB VAL A 39 12.257 13.791 -7.177 1.00 1.00 H new ATOM 0 HG11 VAL A 39 12.134 11.313 -7.595 1.00 1.00 H new ATOM 0 HG12 VAL A 39 13.230 12.115 -8.744 1.00 1.00 H new ATOM 0 HG13 VAL A 39 13.896 11.204 -7.368 1.00 1.00 H new ATOM 0 HG21 VAL A 39 11.809 12.191 -5.337 1.00 1.00 H new ATOM 0 HG22 VAL A 39 13.557 12.078 -5.021 1.00 1.00 H new ATOM 0 HG23 VAL A 39 12.706 13.621 -4.771 1.00 1.00 H new ATOM 572 N PHE A 40 15.651 13.990 -9.061 1.00 1.00 N ATOM 573 CA PHE A 40 16.103 14.561 -10.323 1.00 1.00 C ATOM 574 C PHE A 40 14.941 14.920 -11.271 1.00 1.00 C ATOM 575 O PHE A 40 13.962 14.174 -11.371 1.00 1.00 O ATOM 576 CB PHE A 40 17.132 13.637 -10.998 1.00 1.00 C ATOM 577 CG PHE A 40 16.525 12.540 -11.847 1.00 1.00 C ATOM 578 CD1 PHE A 40 15.934 11.418 -11.237 1.00 1.00 C ATOM 579 CD2 PHE A 40 16.422 12.714 -13.241 1.00 1.00 C ATOM 580 CE1 PHE A 40 15.241 10.477 -12.017 1.00 1.00 C ATOM 581 CE2 PHE A 40 15.726 11.774 -14.020 1.00 1.00 C ATOM 582 CZ PHE A 40 15.130 10.660 -13.407 1.00 1.00 C ATOM 0 H PHE A 40 16.246 13.231 -8.727 1.00 1.00 H new ATOM 0 HA PHE A 40 16.594 15.506 -10.090 1.00 1.00 H new ATOM 0 HB2 PHE A 40 17.790 14.241 -11.623 1.00 1.00 H new ATOM 0 HB3 PHE A 40 17.754 13.181 -10.227 1.00 1.00 H new ATOM 0 HD1 PHE A 40 16.013 11.280 -10.169 1.00 1.00 H new ATOM 0 HD2 PHE A 40 16.879 13.572 -13.712 1.00 1.00 H new ATOM 0 HE1 PHE A 40 14.793 9.613 -11.549 1.00 1.00 H new ATOM 0 HE2 PHE A 40 15.650 11.908 -15.089 1.00 1.00 H new ATOM 0 HZ PHE A 40 14.586 9.943 -14.004 1.00 1.00 H new ATOM 592 N PRO A 41 14.998 16.075 -11.947 1.00 1.00 N ATOM 593 CA PRO A 41 16.130 16.988 -11.989 1.00 1.00 C ATOM 594 C PRO A 41 16.136 18.020 -10.849 1.00 1.00 C ATOM 595 O PRO A 41 17.122 18.743 -10.717 1.00 1.00 O ATOM 596 CB PRO A 41 15.991 17.677 -13.347 1.00 1.00 C ATOM 597 CG PRO A 41 14.476 17.789 -13.514 1.00 1.00 C ATOM 598 CD PRO A 41 13.984 16.473 -12.910 1.00 1.00 C ATOM 0 HA PRO A 41 17.070 16.451 -11.861 1.00 1.00 H new ATOM 0 HB2 PRO A 41 16.473 18.655 -13.356 1.00 1.00 H new ATOM 0 HB3 PRO A 41 16.444 17.091 -14.147 1.00 1.00 H new ATOM 0 HG2 PRO A 41 14.072 18.654 -12.988 1.00 1.00 H new ATOM 0 HG3 PRO A 41 14.188 17.889 -14.561 1.00 1.00 H new ATOM 0 HD2 PRO A 41 13.016 16.603 -12.427 1.00 1.00 H new ATOM 0 HD3 PRO A 41 13.857 15.713 -13.681 1.00 1.00 H new ATOM 606 N ALA A 42 15.082 18.106 -10.025 1.00 1.00 N ATOM 607 CA ALA A 42 14.919 19.205 -9.076 1.00 1.00 C ATOM 608 C ALA A 42 14.191 18.764 -7.799 1.00 1.00 C ATOM 609 O ALA A 42 14.045 17.574 -7.525 1.00 1.00 O ATOM 610 CB ALA A 42 14.170 20.338 -9.792 1.00 1.00 C ATOM 0 H ALA A 42 14.327 17.420 -10.001 1.00 1.00 H new ATOM 0 HA ALA A 42 15.899 19.552 -8.749 1.00 1.00 H new ATOM 0 HB1 ALA A 42 14.034 21.174 -9.106 1.00 1.00 H new ATOM 0 HB2 ALA A 42 14.748 20.667 -10.655 1.00 1.00 H new ATOM 0 HB3 ALA A 42 13.196 19.978 -10.123 1.00 1.00 H new ATOM 616 N HIS A 43 13.724 19.736 -7.015 1.00 1.00 N ATOM 617 CA HIS A 43 12.831 19.504 -5.891 1.00 1.00 C ATOM 618 C HIS A 43 11.472 19.102 -6.456 1.00 1.00 C ATOM 619 O HIS A 43 10.833 19.899 -7.141 1.00 1.00 O ATOM 620 CB HIS A 43 12.756 20.782 -5.053 1.00 1.00 C ATOM 621 CG HIS A 43 14.110 21.222 -4.562 1.00 1.00 C ATOM 622 ND1 HIS A 43 14.845 20.478 -3.650 1.00 1.00 N ATOM 623 CD2 HIS A 43 14.907 22.295 -4.883 1.00 1.00 C ATOM 624 CE1 HIS A 43 16.015 21.112 -3.468 1.00 1.00 C ATOM 625 NE2 HIS A 43 16.117 22.224 -4.200 1.00 1.00 N ATOM 0 H HIS A 43 13.962 20.719 -7.149 1.00 1.00 H new ATOM 0 HA HIS A 43 13.187 18.705 -5.240 1.00 1.00 H new ATOM 0 HB2 HIS A 43 12.311 21.579 -5.649 1.00 1.00 H new ATOM 0 HB3 HIS A 43 12.098 20.617 -4.200 1.00 1.00 H new ATOM 0 HD2 HIS A 43 14.632 23.083 -5.569 1.00 1.00 H new ATOM 0 HE1 HIS A 43 16.789 20.761 -2.802 1.00 1.00 H new ATOM 0 HE2 HIS A 43 16.902 22.873 -4.248 1.00 1.00 H new ATOM 633 N LYS A 44 11.052 17.865 -6.195 1.00 1.00 N ATOM 634 CA LYS A 44 9.841 17.267 -6.745 1.00 1.00 C ATOM 635 C LYS A 44 8.906 16.855 -5.607 1.00 1.00 C ATOM 636 O LYS A 44 9.348 16.295 -4.602 1.00 1.00 O ATOM 637 CB LYS A 44 10.195 16.091 -7.659 1.00 1.00 C ATOM 638 CG LYS A 44 8.987 15.663 -8.509 1.00 1.00 C ATOM 639 CD LYS A 44 9.203 14.390 -9.342 1.00 1.00 C ATOM 640 CE LYS A 44 10.242 14.528 -10.467 1.00 1.00 C ATOM 641 NZ LYS A 44 11.609 14.181 -10.032 1.00 1.00 N ATOM 0 H LYS A 44 11.562 17.234 -5.576 1.00 1.00 H new ATOM 0 HA LYS A 44 9.315 18.000 -7.357 1.00 1.00 H new ATOM 0 HB2 LYS A 44 11.022 16.371 -8.312 1.00 1.00 H new ATOM 0 HB3 LYS A 44 10.536 15.249 -7.057 1.00 1.00 H new ATOM 0 HG2 LYS A 44 8.133 15.508 -7.849 1.00 1.00 H new ATOM 0 HG3 LYS A 44 8.726 16.480 -9.181 1.00 1.00 H new ATOM 0 HD2 LYS A 44 9.513 13.585 -8.676 1.00 1.00 H new ATOM 0 HD3 LYS A 44 8.250 14.093 -9.780 1.00 1.00 H new ATOM 0 HE2 LYS A 44 9.957 13.884 -11.299 1.00 1.00 H new ATOM 0 HE3 LYS A 44 10.234 15.553 -10.839 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 12.227 14.094 -10.864 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 11.974 14.927 -9.406 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 11.591 13.277 -9.518 1.00 1.00 H new ATOM 655 N CYS A 45 7.614 17.152 -5.772 1.00 1.00 N ATOM 656 CA CYS A 45 6.594 16.864 -4.775 1.00 1.00 C ATOM 657 C CYS A 45 6.290 15.367 -4.759 1.00 1.00 C ATOM 658 O CYS A 45 6.087 14.784 -5.821 1.00 1.00 O ATOM 659 CB CYS A 45 5.327 17.665 -5.074 1.00 1.00 C ATOM 660 SG CYS A 45 3.960 17.341 -3.936 1.00 1.00 S ATOM 0 H CYS A 45 7.249 17.603 -6.611 1.00 1.00 H new ATOM 0 HA CYS A 45 6.963 17.155 -3.792 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.567 18.728 -5.043 1.00 1.00 H new ATOM 0 HB3 CYS A 45 5.000 17.441 -6.090 1.00 1.00 H new ATOM 665 N ILE A 46 6.284 14.751 -3.574 1.00 1.00 N ATOM 666 CA ILE A 46 5.937 13.355 -3.354 1.00 1.00 C ATOM 667 C ILE A 46 4.689 13.335 -2.468 1.00 1.00 C ATOM 668 O ILE A 46 4.627 14.064 -1.475 1.00 1.00 O ATOM 669 CB ILE A 46 7.109 12.616 -2.678 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.465 12.842 -3.375 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.808 11.117 -2.559 1.00 1.00 C ATOM 672 CD1 ILE A 46 8.505 12.358 -4.828 1.00 1.00 C ATOM 0 H ILE A 46 6.531 15.235 -2.711 1.00 1.00 H new ATOM 0 HA ILE A 46 5.737 12.847 -4.297 1.00 1.00 H new ATOM 0 HB ILE A 46 7.203 13.047 -1.681 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.702 13.906 -3.350 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.243 12.329 -2.810 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.648 10.614 -2.079 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.909 10.973 -1.960 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.653 10.697 -3.553 1.00 1.00 H new ATOM 0 HD11 ILE A 46 9.492 12.552 -5.249 1.00 1.00 H new ATOM 0 HD12 ILE A 46 8.300 11.288 -4.861 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.752 12.889 -5.409 1.00 1.00 H new ATOM 684 N CYS A 47 3.692 12.526 -2.831 1.00 1.00 N ATOM 685 CA CYS A 47 2.412 12.453 -2.145 1.00 1.00 C ATOM 686 C CYS A 47 2.161 10.998 -1.733 1.00 1.00 C ATOM 687 O CYS A 47 2.374 10.102 -2.548 1.00 1.00 O ATOM 688 CB CYS A 47 1.353 13.017 -3.096 1.00 1.00 C ATOM 689 SG CYS A 47 -0.301 13.135 -2.411 1.00 1.00 S ATOM 0 H CYS A 47 3.759 11.892 -3.627 1.00 1.00 H new ATOM 0 HA CYS A 47 2.384 13.043 -1.229 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.668 14.010 -3.418 1.00 1.00 H new ATOM 0 HB3 CYS A 47 1.316 12.390 -3.987 1.00 1.00 H new ATOM 694 N TYR A 48 1.780 10.739 -0.472 1.00 1.00 N ATOM 695 CA TYR A 48 1.739 9.390 0.098 1.00 1.00 C ATOM 696 C TYR A 48 0.301 8.938 0.365 1.00 1.00 C ATOM 697 O TYR A 48 -0.299 9.309 1.377 1.00 1.00 O ATOM 698 CB TYR A 48 2.579 9.334 1.382 1.00 1.00 C ATOM 699 CG TYR A 48 4.077 9.532 1.200 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.585 10.798 0.862 1.00 1.00 C ATOM 701 CD2 TYR A 48 4.973 8.498 1.533 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.969 11.030 0.839 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.359 8.734 1.532 1.00 1.00 C ATOM 704 CZ TYR A 48 6.857 9.997 1.170 1.00 1.00 C ATOM 705 OH TYR A 48 8.199 10.228 1.133 1.00 1.00 O ATOM 0 H TYR A 48 1.491 11.467 0.182 1.00 1.00 H new ATOM 0 HA TYR A 48 2.166 8.700 -0.630 1.00 1.00 H new ATOM 0 HB2 TYR A 48 2.211 10.097 2.068 1.00 1.00 H new ATOM 0 HB3 TYR A 48 2.414 8.368 1.860 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.904 11.600 0.618 1.00 1.00 H new ATOM 0 HD2 TYR A 48 4.594 7.520 1.790 1.00 1.00 H new ATOM 0 HE1 TYR A 48 6.349 12.003 0.567 1.00 1.00 H new ATOM 0 HE2 TYR A 48 7.041 7.944 1.810 1.00 1.00 H new ATOM 0 HH TYR A 48 8.678 9.413 1.390 1.00 1.00 H new ATOM 715 N PHE A 49 -0.249 8.119 -0.540 1.00 1.00 N ATOM 716 CA PHE A 49 -1.619 7.615 -0.487 1.00 1.00 C ATOM 717 C PHE A 49 -1.606 6.085 -0.479 1.00 1.00 C ATOM 718 O PHE A 49 -0.693 5.490 -1.054 1.00 1.00 O ATOM 719 CB PHE A 49 -2.481 8.163 -1.649 1.00 1.00 C ATOM 720 CG PHE A 49 -1.809 8.453 -2.982 1.00 1.00 C ATOM 721 CD1 PHE A 49 -0.845 9.476 -3.060 1.00 1.00 C ATOM 722 CD2 PHE A 49 -2.368 7.952 -4.176 1.00 1.00 C ATOM 723 CE1 PHE A 49 -0.347 9.887 -4.300 1.00 1.00 C ATOM 724 CE2 PHE A 49 -1.959 8.469 -5.421 1.00 1.00 C ATOM 725 CZ PHE A 49 -0.939 9.435 -5.480 1.00 1.00 C ATOM 0 H PHE A 49 0.266 7.781 -1.353 1.00 1.00 H new ATOM 0 HA PHE A 49 -2.078 7.970 0.436 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -3.283 7.448 -1.832 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -2.949 9.086 -1.307 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -0.488 9.946 -2.156 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -3.112 7.170 -4.136 1.00 1.00 H new ATOM 0 HE1 PHE A 49 0.499 10.557 -4.345 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -2.429 8.123 -6.330 1.00 1.00 H new ATOM 0 HZ PHE A 49 -0.615 9.825 -6.434 1.00 1.00 H new ATOM 735 N PRO A 50 -2.599 5.433 0.154 1.00 1.00 N ATOM 736 CA PRO A 50 -2.734 3.983 0.167 1.00 1.00 C ATOM 737 C PRO A 50 -3.225 3.483 -1.191 1.00 1.00 C ATOM 738 O PRO A 50 -4.352 3.024 -1.353 1.00 1.00 O ATOM 739 CB PRO A 50 -3.711 3.684 1.295 1.00 1.00 C ATOM 740 CG PRO A 50 -4.620 4.911 1.306 1.00 1.00 C ATOM 741 CD PRO A 50 -3.651 6.042 0.958 1.00 1.00 C ATOM 0 HA PRO A 50 -1.788 3.470 0.337 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -4.273 2.769 1.109 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -3.198 3.555 2.248 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -5.425 4.827 0.576 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -5.087 5.062 2.279 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -4.157 6.833 0.405 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -3.240 6.496 1.860 1.00 1.00 H new ATOM 749 N CYS A 51 -2.357 3.610 -2.186 1.00 1.00 N ATOM 750 CA CYS A 51 -2.683 3.343 -3.579 1.00 1.00 C ATOM 751 C CYS A 51 -2.580 1.841 -3.868 1.00 1.00 C ATOM 752 O CYS A 51 -1.667 1.187 -3.356 1.00 1.00 O ATOM 753 CB CYS A 51 -1.784 4.195 -4.485 1.00 1.00 C ATOM 754 SG CYS A 51 -0.533 3.321 -5.456 1.00 1.00 S ATOM 755 OXT CYS A 51 -3.539 1.313 -4.677 1.00 0.00 O ATOM 0 H CYS A 51 -1.391 3.906 -2.045 1.00 1.00 H new ATOM 0 HA CYS A 51 -3.714 3.627 -3.789 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -2.423 4.747 -5.174 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -1.276 4.931 -3.862 1.00 1.00 H new