USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 296 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 19 THR OG1 : rot 83:sc= 0.572 USER MOD Set 1.2: A 33 GLN : amide:sc= -2.11 K(o=-1.5,f=-7.9!) USER MOD Set 2.1: A 11 ASN :FLIP amide:sc= -0.505 F(o=-2.2!,f=-0.56) USER MOD Set 2.2: A 36 GLN :FLIP amide:sc= -0.058 F(o=-1.2,f=-0.56) USER MOD Set 3.1: A 8 GLN : amide:sc= -0.439 X(o=-1.4,f=-1.2!) USER MOD Set 3.2: A 27 SER OG : rot 92:sc= -1.01 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0131 USER MOD Single : A 6 GLN :FLIP amide:sc= 0 F(o=-0.66,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -48:sc= -0.0173! USER MOD Single : A 29 GLN : amide:sc= -0.137 X(o=-0.14,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.355 K(o=-0.35,f=-2!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot -110:sc= -1.44! USER MOD Single : A 44 TYR OH : rot 150:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -6.14! C(o=-6.1!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.671 5.973 -6.426 1.00 0.00 N ATOM 2 CA ALA A 1 10.544 5.559 -7.310 1.00 0.00 C ATOM 3 C ALA A 1 10.242 4.075 -7.089 1.00 0.00 C ATOM 4 O ALA A 1 10.881 3.211 -7.657 1.00 0.00 O ATOM 5 CB ALA A 1 10.931 5.789 -8.772 1.00 0.00 C ATOM 0 H1 ALA A 1 11.877 6.981 -6.575 1.00 0.00 H new ATOM 0 H2 ALA A 1 11.408 5.817 -5.432 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.515 5.410 -6.653 1.00 0.00 H new ATOM 0 HA ALA A 1 9.659 6.149 -7.072 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.107 5.486 -9.418 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.146 6.846 -8.929 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.816 5.199 -9.011 1.00 0.00 H new ATOM 13 N SER A 2 9.274 3.772 -6.269 1.00 0.00 N ATOM 14 CA SER A 2 8.934 2.343 -6.014 1.00 0.00 C ATOM 15 C SER A 2 7.756 2.265 -5.040 1.00 0.00 C ATOM 16 O SER A 2 6.949 3.169 -4.952 1.00 0.00 O ATOM 17 CB SER A 2 10.144 1.632 -5.407 1.00 0.00 C ATOM 18 OG SER A 2 10.363 2.119 -4.091 1.00 0.00 O ATOM 0 H SER A 2 8.704 4.451 -5.765 1.00 0.00 H new ATOM 0 HA SER A 2 8.662 1.861 -6.953 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.975 0.555 -5.385 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.027 1.803 -6.022 1.00 0.00 H new ATOM 0 HG SER A 2 11.137 1.664 -3.698 1.00 0.00 H new ATOM 24 N CYS A 3 7.652 1.190 -4.308 1.00 0.00 N ATOM 25 CA CYS A 3 6.528 1.051 -3.340 1.00 0.00 C ATOM 26 C CYS A 3 6.446 2.301 -2.466 1.00 0.00 C ATOM 27 O CYS A 3 7.060 2.377 -1.419 1.00 0.00 O ATOM 28 CB CYS A 3 6.772 -0.161 -2.443 1.00 0.00 C ATOM 29 SG CYS A 3 6.547 -1.679 -3.396 1.00 0.00 S ATOM 0 H CYS A 3 8.298 0.401 -4.339 1.00 0.00 H new ATOM 0 HA CYS A 3 5.597 0.923 -3.892 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.781 -0.124 -2.032 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.083 -0.145 -1.598 1.00 0.00 H new ATOM 34 N TRP A 4 5.693 3.284 -2.874 1.00 0.00 N ATOM 35 CA TRP A 4 5.591 4.513 -2.044 1.00 0.00 C ATOM 36 C TRP A 4 4.713 4.243 -0.823 1.00 0.00 C ATOM 37 O TRP A 4 4.762 4.959 0.159 1.00 0.00 O ATOM 38 CB TRP A 4 4.998 5.657 -2.846 1.00 0.00 C ATOM 39 CG TRP A 4 3.926 5.167 -3.744 1.00 0.00 C ATOM 40 CD1 TRP A 4 4.062 4.973 -5.064 1.00 0.00 C ATOM 41 CD2 TRP A 4 2.561 4.816 -3.419 1.00 0.00 C ATOM 42 NE1 TRP A 4 2.869 4.544 -5.579 1.00 0.00 N ATOM 43 CE2 TRP A 4 1.905 4.427 -4.604 1.00 0.00 C ATOM 44 CE3 TRP A 4 1.839 4.803 -2.223 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.572 4.040 -4.609 1.00 0.00 C ATOM 46 CZ3 TRP A 4 0.494 4.411 -2.213 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.143 4.031 -3.406 1.00 0.00 C ATOM 0 H TRP A 4 5.150 3.289 -3.737 1.00 0.00 H new ATOM 0 HA TRP A 4 6.594 4.792 -1.722 1.00 0.00 H new ATOM 0 HB2 TRP A 4 4.596 6.412 -2.170 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.779 6.139 -3.434 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.968 5.130 -5.630 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.713 4.336 -6.565 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.320 5.097 -1.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.092 3.749 -5.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.056 4.401 -1.283 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.181 3.733 -3.395 1.00 0.00 H new ATOM 58 N ALA A 5 3.909 3.217 -0.872 1.00 0.00 N ATOM 59 CA ALA A 5 3.028 2.906 0.290 1.00 0.00 C ATOM 60 C ALA A 5 3.882 2.421 1.463 1.00 0.00 C ATOM 61 O ALA A 5 3.523 2.585 2.612 1.00 0.00 O ATOM 62 CB ALA A 5 2.032 1.811 -0.102 1.00 0.00 C ATOM 0 H ALA A 5 3.824 2.581 -1.665 1.00 0.00 H new ATOM 0 HA ALA A 5 2.484 3.804 0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.388 1.584 0.748 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.422 2.156 -0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.576 0.913 -0.396 1.00 0.00 H new ATOM 68 N GLN A 6 5.009 1.824 1.186 1.00 0.00 N ATOM 69 CA GLN A 6 5.877 1.330 2.271 1.00 0.00 C ATOM 70 C GLN A 6 6.089 2.435 3.316 1.00 0.00 C ATOM 71 O GLN A 6 6.180 2.175 4.499 1.00 0.00 O ATOM 72 CB GLN A 6 7.205 0.892 1.652 1.00 0.00 C ATOM 73 CG GLN A 6 8.189 2.054 1.650 1.00 0.00 C ATOM 74 CD GLN A 6 9.527 1.601 1.062 1.00 0.00 C ATOM 75 OE1 GLN A 6 9.540 0.923 -0.054 1.00 0.00 O flip ATOM 76 NE2 GLN A 6 10.571 1.866 1.624 1.00 0.00 N flip ATOM 0 H GLN A 6 5.361 1.660 0.243 1.00 0.00 H new ATOM 0 HA GLN A 6 5.416 0.483 2.778 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.619 0.055 2.215 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.042 0.541 0.633 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.787 2.882 1.066 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.334 2.421 2.666 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.561 2.396 2.496 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.458 1.559 1.224 1.00 0.00 H new ATOM 85 N SER A 7 6.172 3.663 2.884 1.00 0.00 N ATOM 86 CA SER A 7 6.381 4.780 3.846 1.00 0.00 C ATOM 87 C SER A 7 5.389 4.658 5.005 1.00 0.00 C ATOM 88 O SER A 7 5.747 4.795 6.158 1.00 0.00 O ATOM 89 CB SER A 7 6.165 6.115 3.131 1.00 0.00 C ATOM 90 OG SER A 7 6.045 7.151 4.097 1.00 0.00 O ATOM 0 H SER A 7 6.104 3.941 1.905 1.00 0.00 H new ATOM 0 HA SER A 7 7.398 4.733 4.236 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.000 6.321 2.461 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.266 6.070 2.516 1.00 0.00 H new ATOM 0 HG SER A 7 5.908 8.008 3.642 1.00 0.00 H new ATOM 96 N GLN A 8 4.143 4.407 4.711 1.00 0.00 N ATOM 97 CA GLN A 8 3.132 4.284 5.798 1.00 0.00 C ATOM 98 C GLN A 8 3.138 2.854 6.348 1.00 0.00 C ATOM 99 O GLN A 8 2.772 2.617 7.483 1.00 0.00 O ATOM 100 CB GLN A 8 1.742 4.614 5.247 1.00 0.00 C ATOM 101 CG GLN A 8 1.865 5.678 4.155 1.00 0.00 C ATOM 102 CD GLN A 8 0.497 6.319 3.910 1.00 0.00 C ATOM 103 OE1 GLN A 8 -0.488 5.920 4.498 1.00 0.00 O ATOM 104 NE2 GLN A 8 0.395 7.304 3.060 1.00 0.00 N ATOM 0 H GLN A 8 3.782 4.282 3.765 1.00 0.00 H new ATOM 0 HA GLN A 8 3.379 4.981 6.599 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.277 3.715 4.843 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.097 4.974 6.049 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.587 6.439 4.453 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.238 5.228 3.235 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.222 7.639 2.566 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.512 7.739 2.890 1.00 0.00 H new ATOM 113 N GLY A 9 3.551 1.902 5.558 1.00 0.00 N ATOM 114 CA GLY A 9 3.579 0.493 6.047 1.00 0.00 C ATOM 115 C GLY A 9 2.552 -0.343 5.279 1.00 0.00 C ATOM 116 O GLY A 9 1.809 -1.113 5.854 1.00 0.00 O ATOM 0 H GLY A 9 3.869 2.037 4.598 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.576 0.072 5.915 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.360 0.464 7.114 1.00 0.00 H new ATOM 120 N TYR A 10 2.506 -0.200 3.982 1.00 0.00 N ATOM 121 CA TYR A 10 1.531 -0.989 3.178 1.00 0.00 C ATOM 122 C TYR A 10 2.301 -1.856 2.173 1.00 0.00 C ATOM 123 O TYR A 10 3.457 -1.610 1.888 1.00 0.00 O ATOM 124 CB TYR A 10 0.581 -0.025 2.458 1.00 0.00 C ATOM 125 CG TYR A 10 -0.364 0.582 3.470 1.00 0.00 C ATOM 126 CD1 TYR A 10 0.088 1.602 4.311 1.00 0.00 C ATOM 127 CD2 TYR A 10 -1.689 0.127 3.569 1.00 0.00 C ATOM 128 CE1 TYR A 10 -0.778 2.172 5.250 1.00 0.00 C ATOM 129 CE2 TYR A 10 -2.554 0.697 4.509 1.00 0.00 C ATOM 130 CZ TYR A 10 -2.099 1.720 5.350 1.00 0.00 C ATOM 131 OH TYR A 10 -2.953 2.282 6.277 1.00 0.00 O ATOM 0 H TYR A 10 3.102 0.430 3.445 1.00 0.00 H new ATOM 0 HA TYR A 10 0.941 -1.642 3.821 1.00 0.00 H new ATOM 0 HB2 TYR A 10 1.149 0.758 1.956 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.019 -0.555 1.689 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.107 1.951 4.236 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.040 -0.662 2.920 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.427 2.961 5.898 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.573 0.348 4.586 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.832 1.854 6.213 1.00 0.00 H new ATOM 141 N ASN A 11 1.685 -2.888 1.661 1.00 0.00 N ATOM 142 CA ASN A 11 2.397 -3.793 0.706 1.00 0.00 C ATOM 143 C ASN A 11 2.527 -3.143 -0.676 1.00 0.00 C ATOM 144 O ASN A 11 2.590 -1.938 -0.809 1.00 0.00 O ATOM 145 CB ASN A 11 1.610 -5.099 0.580 1.00 0.00 C ATOM 146 CG ASN A 11 1.235 -5.619 1.969 1.00 0.00 C ATOM 147 OD1 ASN A 11 1.855 -5.153 3.017 1.00 0.00 O flip ATOM 148 ND2 ASN A 11 0.369 -6.461 2.101 1.00 0.00 N flip ATOM 0 H ASN A 11 0.719 -3.145 1.862 1.00 0.00 H new ATOM 0 HA ASN A 11 3.399 -3.987 1.088 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.709 -4.935 -0.011 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.206 -5.843 0.053 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.117 -6.826 1.282 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.128 -6.803 3.031 1.00 0.00 H new ATOM 155 N CYS A 12 2.577 -3.955 -1.704 1.00 0.00 N ATOM 156 CA CYS A 12 2.709 -3.431 -3.097 1.00 0.00 C ATOM 157 C CYS A 12 1.852 -4.287 -4.035 1.00 0.00 C ATOM 158 O CYS A 12 1.835 -5.498 -3.939 1.00 0.00 O ATOM 159 CB CYS A 12 4.167 -3.518 -3.545 1.00 0.00 C ATOM 160 SG CYS A 12 5.232 -2.750 -2.303 1.00 0.00 S ATOM 0 H CYS A 12 2.531 -4.972 -1.634 1.00 0.00 H new ATOM 0 HA CYS A 12 2.379 -2.392 -3.126 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.452 -4.560 -3.688 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.293 -3.018 -4.505 1.00 0.00 H new ATOM 165 N CYS A 13 1.128 -3.672 -4.931 1.00 0.00 N ATOM 166 CA CYS A 13 0.269 -4.439 -5.855 1.00 0.00 C ATOM 167 C CYS A 13 1.118 -5.102 -6.938 1.00 0.00 C ATOM 168 O CYS A 13 1.972 -4.482 -7.537 1.00 0.00 O ATOM 169 CB CYS A 13 -0.707 -3.467 -6.498 1.00 0.00 C ATOM 170 SG CYS A 13 -1.381 -2.366 -5.232 1.00 0.00 S ATOM 0 H CYS A 13 1.100 -2.660 -5.057 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.264 -5.219 -5.311 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.203 -2.886 -7.270 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.513 -4.014 -6.986 1.00 0.00 H new ATOM 175 N ASN A 14 0.877 -6.357 -7.207 1.00 0.00 N ATOM 176 CA ASN A 14 1.660 -7.052 -8.266 1.00 0.00 C ATOM 177 C ASN A 14 1.226 -6.507 -9.626 1.00 0.00 C ATOM 178 O ASN A 14 0.051 -6.361 -9.895 1.00 0.00 O ATOM 179 CB ASN A 14 1.388 -8.556 -8.205 1.00 0.00 C ATOM 180 CG ASN A 14 2.406 -9.223 -7.278 1.00 0.00 C ATOM 181 OD1 ASN A 14 3.249 -9.976 -7.723 1.00 0.00 O ATOM 182 ND2 ASN A 14 2.362 -8.976 -5.997 1.00 0.00 N ATOM 0 H ASN A 14 0.173 -6.929 -6.740 1.00 0.00 H new ATOM 0 HA ASN A 14 2.726 -6.879 -8.116 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.376 -8.739 -7.843 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.452 -8.988 -9.204 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.036 -9.415 -5.369 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.654 -8.344 -5.624 1.00 0.00 H new ATOM 189 N ASN A 15 2.158 -6.190 -10.483 1.00 0.00 N ATOM 190 CA ASN A 15 1.772 -5.641 -11.811 1.00 0.00 C ATOM 191 C ASN A 15 0.714 -4.555 -11.596 1.00 0.00 C ATOM 192 O ASN A 15 -0.470 -4.823 -11.663 1.00 0.00 O ATOM 193 CB ASN A 15 1.195 -6.757 -12.682 1.00 0.00 C ATOM 194 CG ASN A 15 2.263 -7.825 -12.920 1.00 0.00 C ATOM 195 OD1 ASN A 15 3.095 -7.686 -13.796 1.00 0.00 O ATOM 196 ND2 ASN A 15 2.278 -8.894 -12.171 1.00 0.00 N ATOM 0 H ASN A 15 3.161 -6.287 -10.322 1.00 0.00 H new ATOM 0 HA ASN A 15 2.645 -5.220 -12.311 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.326 -7.199 -12.195 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.855 -6.350 -13.634 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.987 -9.612 -12.321 1.00 0.00 H new ATOM 0 HD22 ASN A 15 1.581 -9.012 -11.436 1.00 0.00 H new ATOM 203 N PRO A 16 1.177 -3.362 -11.324 1.00 0.00 N ATOM 204 CA PRO A 16 0.295 -2.209 -11.069 1.00 0.00 C ATOM 205 C PRO A 16 -0.302 -1.679 -12.376 1.00 0.00 C ATOM 206 O PRO A 16 -1.287 -0.968 -12.374 1.00 0.00 O ATOM 207 CB PRO A 16 1.231 -1.176 -10.433 1.00 0.00 C ATOM 208 CG PRO A 16 2.665 -1.562 -10.867 1.00 0.00 C ATOM 209 CD PRO A 16 2.620 -3.051 -11.254 1.00 0.00 C ATOM 0 HA PRO A 16 -0.556 -2.456 -10.434 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.982 -0.169 -10.767 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.138 -1.184 -9.347 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.993 -0.952 -11.709 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.374 -1.393 -10.056 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.113 -3.230 -12.210 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.126 -3.671 -10.514 1.00 0.00 H new ATOM 217 N SER A 17 0.283 -2.019 -13.490 1.00 0.00 N ATOM 218 CA SER A 17 -0.254 -1.531 -14.791 1.00 0.00 C ATOM 219 C SER A 17 -1.533 -2.296 -15.144 1.00 0.00 C ATOM 220 O SER A 17 -2.138 -2.068 -16.173 1.00 0.00 O ATOM 221 CB SER A 17 0.789 -1.753 -15.887 1.00 0.00 C ATOM 222 OG SER A 17 1.901 -0.897 -15.657 1.00 0.00 O ATOM 0 H SER A 17 1.109 -2.613 -13.556 1.00 0.00 H new ATOM 0 HA SER A 17 -0.481 -0.468 -14.710 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.112 -2.794 -15.893 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.354 -1.549 -16.866 1.00 0.00 H new ATOM 0 HG SER A 17 2.572 -1.038 -16.357 1.00 0.00 H new ATOM 228 N SER A 18 -1.952 -3.204 -14.304 1.00 0.00 N ATOM 229 CA SER A 18 -3.191 -3.977 -14.605 1.00 0.00 C ATOM 230 C SER A 18 -3.963 -4.246 -13.310 1.00 0.00 C ATOM 231 O SER A 18 -4.757 -5.162 -13.232 1.00 0.00 O ATOM 232 CB SER A 18 -2.813 -5.309 -15.255 1.00 0.00 C ATOM 233 OG SER A 18 -3.579 -5.487 -16.440 1.00 0.00 O ATOM 0 H SER A 18 -1.492 -3.443 -13.426 1.00 0.00 H new ATOM 0 HA SER A 18 -3.818 -3.400 -15.285 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.749 -5.323 -15.490 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.997 -6.130 -14.562 1.00 0.00 H new ATOM 0 HG SER A 18 -3.338 -6.339 -16.860 1.00 0.00 H new ATOM 239 N THR A 19 -3.741 -3.456 -12.294 1.00 0.00 N ATOM 240 CA THR A 19 -4.466 -3.673 -11.013 1.00 0.00 C ATOM 241 C THR A 19 -5.510 -2.568 -10.830 1.00 0.00 C ATOM 242 O THR A 19 -5.201 -1.476 -10.394 1.00 0.00 O ATOM 243 CB THR A 19 -3.461 -3.639 -9.856 1.00 0.00 C ATOM 244 OG1 THR A 19 -2.769 -4.879 -9.799 1.00 0.00 O ATOM 245 CG2 THR A 19 -4.195 -3.405 -8.535 1.00 0.00 C ATOM 0 H THR A 19 -3.089 -2.671 -12.297 1.00 0.00 H new ATOM 0 HA THR A 19 -4.967 -4.641 -11.027 1.00 0.00 H new ATOM 0 HB THR A 19 -2.752 -2.828 -10.019 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.029 -4.870 -10.441 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.474 -3.382 -7.717 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.726 -2.454 -8.577 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.908 -4.212 -8.367 1.00 0.00 H new ATOM 253 N LYS A 20 -6.743 -2.845 -11.156 1.00 0.00 N ATOM 254 CA LYS A 20 -7.805 -1.816 -10.997 1.00 0.00 C ATOM 255 C LYS A 20 -7.626 -1.117 -9.655 1.00 0.00 C ATOM 256 O LYS A 20 -7.676 -1.730 -8.608 1.00 0.00 O ATOM 257 CB LYS A 20 -9.177 -2.484 -11.049 1.00 0.00 C ATOM 258 CG LYS A 20 -9.719 -2.388 -12.473 1.00 0.00 C ATOM 259 CD LYS A 20 -11.231 -2.619 -12.464 1.00 0.00 C ATOM 260 CE LYS A 20 -11.742 -2.718 -13.903 1.00 0.00 C ATOM 261 NZ LYS A 20 -12.295 -4.082 -14.141 1.00 0.00 N ATOM 0 H LYS A 20 -7.059 -3.741 -11.526 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.732 -1.086 -11.803 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.100 -3.528 -10.744 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.860 -1.998 -10.352 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.493 -1.408 -12.893 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.232 -3.127 -13.109 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.466 -3.534 -11.920 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.731 -1.801 -11.945 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.511 -1.966 -14.080 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.931 -2.515 -14.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.642 -4.150 -15.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.549 -4.790 -13.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.080 -4.258 -13.482 1.00 0.00 H new ATOM 275 N VAL A 21 -7.395 0.161 -9.682 1.00 0.00 N ATOM 276 CA VAL A 21 -7.185 0.905 -8.417 1.00 0.00 C ATOM 277 C VAL A 21 -8.499 1.039 -7.645 1.00 0.00 C ATOM 278 O VAL A 21 -9.478 1.554 -8.148 1.00 0.00 O ATOM 279 CB VAL A 21 -6.645 2.303 -8.734 1.00 0.00 C ATOM 280 CG1 VAL A 21 -6.736 3.189 -7.497 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.184 2.208 -9.154 1.00 0.00 C ATOM 0 H VAL A 21 -7.342 0.725 -10.530 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.470 0.355 -7.804 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.239 2.731 -9.541 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.350 4.181 -7.731 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.777 3.269 -7.183 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.146 2.751 -6.692 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.804 3.205 -9.378 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.600 1.771 -8.344 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.100 1.580 -10.041 1.00 0.00 H new ATOM 291 N GLU A 22 -8.513 0.620 -6.409 1.00 0.00 N ATOM 292 CA GLU A 22 -9.738 0.765 -5.588 1.00 0.00 C ATOM 293 C GLU A 22 -9.459 1.854 -4.553 1.00 0.00 C ATOM 294 O GLU A 22 -10.358 2.467 -4.012 1.00 0.00 O ATOM 295 CB GLU A 22 -10.064 -0.558 -4.889 1.00 0.00 C ATOM 296 CG GLU A 22 -9.586 -1.726 -5.752 1.00 0.00 C ATOM 297 CD GLU A 22 -10.409 -1.781 -7.039 1.00 0.00 C ATOM 298 OE1 GLU A 22 -11.148 -0.842 -7.288 1.00 0.00 O ATOM 299 OE2 GLU A 22 -10.289 -2.761 -7.756 1.00 0.00 O ATOM 0 H GLU A 22 -7.723 0.182 -5.935 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.592 1.032 -6.210 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.582 -0.593 -3.912 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.138 -0.635 -4.717 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.529 -1.608 -5.989 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.687 -2.662 -5.203 1.00 0.00 H new ATOM 306 N TYR A 23 -8.200 2.100 -4.287 1.00 0.00 N ATOM 307 CA TYR A 23 -7.822 3.147 -3.306 1.00 0.00 C ATOM 308 C TYR A 23 -7.363 4.389 -4.060 1.00 0.00 C ATOM 309 O TYR A 23 -7.098 4.353 -5.244 1.00 0.00 O ATOM 310 CB TYR A 23 -6.644 2.659 -2.465 1.00 0.00 C ATOM 311 CG TYR A 23 -6.757 3.210 -1.076 1.00 0.00 C ATOM 312 CD1 TYR A 23 -7.985 3.135 -0.426 1.00 0.00 C ATOM 313 CD2 TYR A 23 -5.655 3.808 -0.440 1.00 0.00 C ATOM 314 CE1 TYR A 23 -8.127 3.646 0.857 1.00 0.00 C ATOM 315 CE2 TYR A 23 -5.798 4.325 0.841 1.00 0.00 C ATOM 316 CZ TYR A 23 -7.034 4.245 1.499 1.00 0.00 C ATOM 317 OH TYR A 23 -7.175 4.759 2.772 1.00 0.00 O ATOM 0 H TYR A 23 -7.414 1.611 -4.716 1.00 0.00 H new ATOM 0 HA TYR A 23 -8.680 3.367 -2.671 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.632 1.569 -2.435 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.705 2.976 -2.918 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -8.829 2.678 -0.921 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -4.702 3.865 -0.945 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -9.080 3.582 1.361 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.956 4.790 1.332 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.321 5.137 3.069 1.00 0.00 H new ATOM 327 N THR A 24 -7.230 5.471 -3.367 1.00 0.00 N ATOM 328 CA THR A 24 -6.746 6.717 -4.001 1.00 0.00 C ATOM 329 C THR A 24 -6.482 7.729 -2.900 1.00 0.00 C ATOM 330 O THR A 24 -7.391 8.227 -2.265 1.00 0.00 O ATOM 331 CB THR A 24 -7.780 7.269 -4.979 1.00 0.00 C ATOM 332 OG1 THR A 24 -8.486 6.194 -5.584 1.00 0.00 O ATOM 333 CG2 THR A 24 -7.050 8.076 -6.049 1.00 0.00 C ATOM 0 H THR A 24 -7.439 5.549 -2.372 1.00 0.00 H new ATOM 0 HA THR A 24 -5.835 6.513 -4.564 1.00 0.00 H new ATOM 0 HB THR A 24 -8.492 7.906 -4.454 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.848 5.524 -5.907 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.774 8.479 -6.758 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.507 8.896 -5.579 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.347 7.430 -6.576 1.00 0.00 H new ATOM 341 N ASP A 25 -5.246 8.021 -2.653 1.00 0.00 N ATOM 342 CA ASP A 25 -4.923 8.989 -1.565 1.00 0.00 C ATOM 343 C ASP A 25 -3.662 9.766 -1.928 1.00 0.00 C ATOM 344 O ASP A 25 -3.194 9.715 -3.044 1.00 0.00 O ATOM 345 CB ASP A 25 -4.691 8.215 -0.263 1.00 0.00 C ATOM 346 CG ASP A 25 -6.015 8.070 0.487 1.00 0.00 C ATOM 347 OD1 ASP A 25 -6.589 9.088 0.837 1.00 0.00 O ATOM 348 OD2 ASP A 25 -6.433 6.943 0.700 1.00 0.00 O ATOM 0 H ASP A 25 -4.443 7.637 -3.151 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.749 9.688 -1.437 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.275 7.231 -0.481 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.964 8.738 0.359 1.00 0.00 H new ATOM 353 N ALA A 26 -3.090 10.471 -0.989 1.00 0.00 N ATOM 354 CA ALA A 26 -1.843 11.227 -1.287 1.00 0.00 C ATOM 355 C ALA A 26 -0.716 10.230 -1.581 1.00 0.00 C ATOM 356 O ALA A 26 0.374 10.603 -1.965 1.00 0.00 O ATOM 357 CB ALA A 26 -1.464 12.088 -0.081 1.00 0.00 C ATOM 0 H ALA A 26 -3.432 10.555 -0.032 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.000 11.872 -2.151 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.551 12.641 -0.301 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.270 12.790 0.133 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.301 11.448 0.786 1.00 0.00 H new ATOM 363 N SER A 27 -0.978 8.960 -1.407 1.00 0.00 N ATOM 364 CA SER A 27 0.056 7.931 -1.679 1.00 0.00 C ATOM 365 C SER A 27 -0.035 7.503 -3.141 1.00 0.00 C ATOM 366 O SER A 27 0.618 6.578 -3.577 1.00 0.00 O ATOM 367 CB SER A 27 -0.193 6.726 -0.776 1.00 0.00 C ATOM 368 OG SER A 27 -0.615 7.180 0.503 1.00 0.00 O ATOM 0 H SER A 27 -1.874 8.594 -1.085 1.00 0.00 H new ATOM 0 HA SER A 27 1.048 8.337 -1.482 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.953 6.079 -1.214 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.716 6.132 -0.683 1.00 0.00 H new ATOM 0 HG SER A 27 -1.594 7.227 0.527 1.00 0.00 H new ATOM 374 N GLY A 28 -0.852 8.166 -3.898 1.00 0.00 N ATOM 375 CA GLY A 28 -1.007 7.799 -5.328 1.00 0.00 C ATOM 376 C GLY A 28 -2.298 7.011 -5.479 1.00 0.00 C ATOM 377 O GLY A 28 -3.345 7.406 -5.006 1.00 0.00 O ATOM 0 H GLY A 28 -1.424 8.952 -3.588 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.033 8.694 -5.949 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.157 7.204 -5.662 1.00 0.00 H new ATOM 381 N GLN A 29 -2.220 5.888 -6.112 1.00 0.00 N ATOM 382 CA GLN A 29 -3.421 5.041 -6.280 1.00 0.00 C ATOM 383 C GLN A 29 -3.070 3.644 -5.787 1.00 0.00 C ATOM 384 O GLN A 29 -1.931 3.230 -5.851 1.00 0.00 O ATOM 385 CB GLN A 29 -3.810 4.994 -7.755 1.00 0.00 C ATOM 386 CG GLN A 29 -4.494 6.304 -8.141 1.00 0.00 C ATOM 387 CD GLN A 29 -4.918 6.248 -9.610 1.00 0.00 C ATOM 388 OE1 GLN A 29 -4.149 6.582 -10.489 1.00 0.00 O ATOM 389 NE2 GLN A 29 -6.118 5.836 -9.914 1.00 0.00 N ATOM 0 H GLN A 29 -1.366 5.514 -6.526 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.262 5.442 -5.715 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.925 4.838 -8.371 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.479 4.153 -7.939 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.365 6.472 -7.507 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.815 7.142 -7.979 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.763 5.556 -9.176 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.411 5.794 -10.890 1.00 0.00 H new ATOM 398 N TRP A 30 -4.017 2.919 -5.274 1.00 0.00 N ATOM 399 CA TRP A 30 -3.694 1.562 -4.771 1.00 0.00 C ATOM 400 C TRP A 30 -4.639 0.545 -5.389 1.00 0.00 C ATOM 401 O TRP A 30 -5.535 0.881 -6.127 1.00 0.00 O ATOM 402 CB TRP A 30 -3.890 1.475 -3.262 1.00 0.00 C ATOM 403 CG TRP A 30 -3.368 2.675 -2.526 1.00 0.00 C ATOM 404 CD1 TRP A 30 -3.451 3.991 -2.883 1.00 0.00 C ATOM 405 CD2 TRP A 30 -2.713 2.659 -1.243 1.00 0.00 C ATOM 406 NE1 TRP A 30 -2.845 4.749 -1.913 1.00 0.00 N ATOM 407 CE2 TRP A 30 -2.386 3.980 -0.880 1.00 0.00 C ATOM 408 CE3 TRP A 30 -2.363 1.622 -0.372 1.00 0.00 C ATOM 409 CZ2 TRP A 30 -1.744 4.268 0.304 1.00 0.00 C ATOM 410 CZ3 TRP A 30 -1.717 1.907 0.828 1.00 0.00 C ATOM 411 CH2 TRP A 30 -1.410 3.228 1.163 1.00 0.00 C ATOM 0 H TRP A 30 -4.992 3.203 -5.181 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.655 1.359 -5.033 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.952 1.359 -3.047 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.389 0.582 -2.888 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.916 4.372 -3.780 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -2.749 5.763 -1.957 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -2.594 0.599 -0.631 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.503 5.289 0.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.453 1.105 1.501 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.910 3.442 2.096 1.00 0.00 H new ATOM 422 N GLY A 31 -4.457 -0.699 -5.046 1.00 0.00 N ATOM 423 CA GLY A 31 -5.351 -1.767 -5.564 1.00 0.00 C ATOM 424 C GLY A 31 -5.696 -2.703 -4.404 1.00 0.00 C ATOM 425 O GLY A 31 -4.944 -2.828 -3.457 1.00 0.00 O ATOM 0 H GLY A 31 -3.718 -1.023 -4.422 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.258 -1.333 -5.985 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -4.860 -2.319 -6.365 1.00 0.00 H new ATOM 429 N VAL A 32 -6.818 -3.360 -4.457 1.00 0.00 N ATOM 430 CA VAL A 32 -7.179 -4.279 -3.343 1.00 0.00 C ATOM 431 C VAL A 32 -6.984 -5.721 -3.802 1.00 0.00 C ATOM 432 O VAL A 32 -7.276 -6.071 -4.928 1.00 0.00 O ATOM 433 CB VAL A 32 -8.634 -4.055 -2.928 1.00 0.00 C ATOM 434 CG1 VAL A 32 -9.098 -5.198 -2.031 1.00 0.00 C ATOM 435 CG2 VAL A 32 -8.742 -2.745 -2.153 1.00 0.00 C ATOM 0 H VAL A 32 -7.497 -3.302 -5.216 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.538 -4.079 -2.485 1.00 0.00 H new ATOM 0 HB VAL A 32 -9.258 -4.015 -3.821 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.135 -5.033 -1.739 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -9.019 -6.141 -2.573 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.472 -5.238 -1.140 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.778 -2.582 -1.856 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.113 -2.795 -1.264 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.412 -1.920 -2.785 1.00 0.00 H new ATOM 445 N GLN A 33 -6.484 -6.557 -2.940 1.00 0.00 N ATOM 446 CA GLN A 33 -6.257 -7.978 -3.327 1.00 0.00 C ATOM 447 C GLN A 33 -6.151 -8.840 -2.067 1.00 0.00 C ATOM 448 O GLN A 33 -5.441 -8.513 -1.138 1.00 0.00 O ATOM 449 CB GLN A 33 -4.957 -8.086 -4.128 1.00 0.00 C ATOM 450 CG GLN A 33 -5.241 -7.817 -5.609 1.00 0.00 C ATOM 451 CD GLN A 33 -4.572 -6.506 -6.030 1.00 0.00 C ATOM 452 OE1 GLN A 33 -4.896 -5.454 -5.516 1.00 0.00 O ATOM 453 NE2 GLN A 33 -3.645 -6.524 -6.950 1.00 0.00 N ATOM 0 H GLN A 33 -6.222 -6.320 -1.983 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.091 -8.326 -3.936 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.226 -7.370 -3.752 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.524 -9.079 -4.005 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -4.866 -8.640 -6.217 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -6.316 -7.759 -5.779 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.372 -7.407 -7.382 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.194 -5.655 -7.236 1.00 0.00 H new ATOM 462 N ASN A 34 -6.851 -9.941 -2.030 1.00 0.00 N ATOM 463 CA ASN A 34 -6.788 -10.823 -0.830 1.00 0.00 C ATOM 464 C ASN A 34 -7.335 -10.068 0.382 1.00 0.00 C ATOM 465 O ASN A 34 -7.101 -10.441 1.515 1.00 0.00 O ATOM 466 CB ASN A 34 -5.334 -11.225 -0.569 1.00 0.00 C ATOM 467 CG ASN A 34 -5.052 -12.576 -1.230 1.00 0.00 C ATOM 468 OD1 ASN A 34 -5.928 -13.411 -1.331 1.00 0.00 O ATOM 469 ND2 ASN A 34 -3.856 -12.827 -1.687 1.00 0.00 N ATOM 0 H ASN A 34 -7.463 -10.268 -2.778 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.386 -11.718 -1.002 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -4.659 -10.466 -0.965 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.150 -11.287 0.503 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -3.657 -13.724 -2.129 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.120 -12.126 -1.602 1.00 0.00 H new ATOM 476 N GLY A 35 -8.060 -9.007 0.155 1.00 0.00 N ATOM 477 CA GLY A 35 -8.620 -8.228 1.294 1.00 0.00 C ATOM 478 C GLY A 35 -7.494 -7.463 1.991 1.00 0.00 C ATOM 479 O GLY A 35 -7.562 -7.177 3.170 1.00 0.00 O ATOM 0 H GLY A 35 -8.289 -8.646 -0.771 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -9.379 -7.533 0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.111 -8.898 2.000 1.00 0.00 H new ATOM 483 N GLN A 36 -6.457 -7.129 1.272 1.00 0.00 N ATOM 484 CA GLN A 36 -5.329 -6.384 1.893 1.00 0.00 C ATOM 485 C GLN A 36 -4.912 -5.231 0.985 1.00 0.00 C ATOM 486 O GLN A 36 -4.918 -5.343 -0.226 1.00 0.00 O ATOM 487 CB GLN A 36 -4.144 -7.325 2.094 1.00 0.00 C ATOM 488 CG GLN A 36 -3.752 -7.947 0.752 1.00 0.00 C ATOM 489 CD GLN A 36 -2.253 -8.256 0.750 1.00 0.00 C ATOM 490 OE1 GLN A 36 -1.678 -8.639 1.857 1.00 0.00 O flip ATOM 491 NE2 GLN A 36 -1.599 -8.146 -0.267 1.00 0.00 N flip ATOM 0 H GLN A 36 -6.344 -7.341 0.281 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.648 -5.988 2.857 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -3.299 -6.779 2.514 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.404 -8.107 2.807 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.322 -8.860 0.582 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -3.994 -7.264 -0.062 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.048 -7.847 -1.132 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.600 -8.353 -0.256 1.00 0.00 H new ATOM 500 N TRP A 37 -4.562 -4.119 1.561 1.00 0.00 N ATOM 501 CA TRP A 37 -4.156 -2.948 0.756 1.00 0.00 C ATOM 502 C TRP A 37 -2.743 -3.095 0.206 1.00 0.00 C ATOM 503 O TRP A 37 -1.825 -3.497 0.893 1.00 0.00 O ATOM 504 CB TRP A 37 -4.230 -1.733 1.653 1.00 0.00 C ATOM 505 CG TRP A 37 -5.541 -1.093 1.479 1.00 0.00 C ATOM 506 CD1 TRP A 37 -6.279 -0.646 2.482 1.00 0.00 C ATOM 507 CD2 TRP A 37 -6.270 -0.809 0.256 1.00 0.00 C ATOM 508 NE1 TRP A 37 -7.432 -0.099 1.986 1.00 0.00 N ATOM 509 CE2 TRP A 37 -7.481 -0.174 0.604 1.00 0.00 C ATOM 510 CE3 TRP A 37 -6.003 -1.038 -1.105 1.00 0.00 C ATOM 511 CZ2 TRP A 37 -8.400 0.222 -0.370 1.00 0.00 C ATOM 512 CZ3 TRP A 37 -6.923 -0.642 -2.080 1.00 0.00 C ATOM 513 CH2 TRP A 37 -8.118 -0.014 -1.713 1.00 0.00 C ATOM 0 H TRP A 37 -4.541 -3.974 2.570 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.822 -2.854 -0.101 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.087 -2.023 2.694 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.433 -1.032 1.405 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -6.014 -0.704 3.527 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -8.165 0.313 2.563 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -5.083 -1.522 -1.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -9.322 0.707 -0.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -6.710 -0.822 -3.123 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -8.823 0.288 -2.473 1.00 0.00 H new ATOM 524 N CYS A 38 -2.570 -2.742 -1.035 1.00 0.00 N ATOM 525 CA CYS A 38 -1.228 -2.817 -1.662 1.00 0.00 C ATOM 526 C CYS A 38 -0.948 -1.480 -2.353 1.00 0.00 C ATOM 527 O CYS A 38 -1.852 -0.794 -2.780 1.00 0.00 O ATOM 528 CB CYS A 38 -1.203 -3.952 -2.680 1.00 0.00 C ATOM 529 SG CYS A 38 -2.387 -3.606 -3.999 1.00 0.00 S ATOM 0 H CYS A 38 -3.311 -2.401 -1.647 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.465 -3.011 -0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.201 -4.060 -3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.450 -4.896 -2.194 1.00 0.00 H new ATOM 534 N GLY A 39 0.291 -1.094 -2.449 1.00 0.00 N ATOM 535 CA GLY A 39 0.617 0.215 -3.091 1.00 0.00 C ATOM 536 C GLY A 39 0.856 0.035 -4.589 1.00 0.00 C ATOM 537 O GLY A 39 1.729 -0.700 -5.006 1.00 0.00 O ATOM 0 H GLY A 39 1.094 -1.625 -2.112 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.200 0.919 -2.930 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.504 0.644 -2.625 1.00 0.00 H new ATOM 541 N ILE A 40 0.096 0.719 -5.402 1.00 0.00 N ATOM 542 CA ILE A 40 0.289 0.604 -6.871 1.00 0.00 C ATOM 543 C ILE A 40 1.313 1.643 -7.317 1.00 0.00 C ATOM 544 O ILE A 40 1.141 2.829 -7.114 1.00 0.00 O ATOM 545 CB ILE A 40 -1.042 0.852 -7.580 1.00 0.00 C ATOM 546 CG1 ILE A 40 -1.980 -0.321 -7.301 1.00 0.00 C ATOM 547 CG2 ILE A 40 -0.824 0.986 -9.090 1.00 0.00 C ATOM 548 CD1 ILE A 40 -3.191 -0.227 -8.224 1.00 0.00 C ATOM 0 H ILE A 40 -0.649 1.351 -5.110 1.00 0.00 H new ATOM 0 HA ILE A 40 0.646 -0.395 -7.123 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.481 1.778 -7.207 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -1.459 -1.265 -7.461 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -2.300 -0.306 -6.259 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.781 1.162 -9.582 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -0.155 1.823 -9.288 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.381 0.068 -9.477 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -3.863 -1.062 -8.028 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.715 0.711 -8.042 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -2.861 -0.262 -9.262 1.00 0.00 H new ATOM 560 N ASP A 41 2.382 1.207 -7.915 1.00 0.00 N ATOM 561 CA ASP A 41 3.422 2.173 -8.368 1.00 0.00 C ATOM 562 C ASP A 41 3.970 1.748 -9.730 1.00 0.00 C ATOM 563 O ASP A 41 4.064 0.575 -10.035 1.00 0.00 O ATOM 564 CB ASP A 41 4.564 2.209 -7.351 1.00 0.00 C ATOM 565 CG ASP A 41 5.229 3.587 -7.379 1.00 0.00 C ATOM 566 OD1 ASP A 41 4.525 4.558 -7.602 1.00 0.00 O ATOM 567 OD2 ASP A 41 6.431 3.647 -7.179 1.00 0.00 O ATOM 0 H ASP A 41 2.583 0.226 -8.111 1.00 0.00 H new ATOM 0 HA ASP A 41 2.975 3.164 -8.453 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.182 1.998 -6.352 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.296 1.435 -7.583 1.00 0.00 H new ATOM 572 N TYR A 42 4.339 2.693 -10.549 1.00 0.00 N ATOM 573 CA TYR A 42 4.885 2.357 -11.882 1.00 0.00 C ATOM 574 C TYR A 42 6.330 1.878 -11.736 1.00 0.00 C ATOM 575 O TYR A 42 6.753 0.944 -12.388 1.00 0.00 O ATOM 576 CB TYR A 42 4.836 3.611 -12.749 1.00 0.00 C ATOM 577 CG TYR A 42 3.538 3.654 -13.522 1.00 0.00 C ATOM 578 CD1 TYR A 42 2.434 2.908 -13.091 1.00 0.00 C ATOM 579 CD2 TYR A 42 3.444 4.440 -14.675 1.00 0.00 C ATOM 580 CE1 TYR A 42 1.236 2.950 -13.815 1.00 0.00 C ATOM 581 CE2 TYR A 42 2.248 4.482 -15.399 1.00 0.00 C ATOM 582 CZ TYR A 42 1.143 3.736 -14.969 1.00 0.00 C ATOM 583 OH TYR A 42 -0.037 3.778 -15.682 1.00 0.00 O ATOM 0 H TYR A 42 4.283 3.691 -10.345 1.00 0.00 H new ATOM 0 HA TYR A 42 4.298 1.563 -12.344 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.926 4.499 -12.124 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.680 3.620 -13.439 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.506 2.301 -12.201 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.296 5.015 -15.007 1.00 0.00 H new ATOM 0 HE1 TYR A 42 0.384 2.376 -13.483 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.176 5.089 -16.289 1.00 0.00 H new ATOM 0 HH TYR A 42 0.068 4.372 -16.454 1.00 0.00 H new ATOM 593 N SER A 43 7.088 2.504 -10.879 1.00 0.00 N ATOM 594 CA SER A 43 8.500 2.076 -10.684 1.00 0.00 C ATOM 595 C SER A 43 8.537 0.881 -9.728 1.00 0.00 C ATOM 596 O SER A 43 9.589 0.432 -9.320 1.00 0.00 O ATOM 597 CB SER A 43 9.307 3.231 -10.090 1.00 0.00 C ATOM 598 OG SER A 43 9.306 4.322 -11.001 1.00 0.00 O ATOM 0 H SER A 43 6.790 3.293 -10.306 1.00 0.00 H new ATOM 0 HA SER A 43 8.932 1.791 -11.643 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.877 3.538 -9.137 1.00 0.00 H new ATOM 0 HB3 SER A 43 10.329 2.910 -9.890 1.00 0.00 H new ATOM 0 HG SER A 43 10.202 4.431 -11.381 1.00 0.00 H new ATOM 604 N TYR A 44 7.393 0.363 -9.368 1.00 0.00 N ATOM 605 CA TYR A 44 7.353 -0.798 -8.443 1.00 0.00 C ATOM 606 C TYR A 44 7.776 -2.061 -9.202 1.00 0.00 C ATOM 607 O TYR A 44 7.174 -2.435 -10.189 1.00 0.00 O ATOM 608 CB TYR A 44 5.923 -0.943 -7.908 1.00 0.00 C ATOM 609 CG TYR A 44 5.673 -2.358 -7.450 1.00 0.00 C ATOM 610 CD1 TYR A 44 6.344 -2.860 -6.330 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.770 -3.165 -8.148 1.00 0.00 C ATOM 612 CE1 TYR A 44 6.109 -4.173 -5.907 1.00 0.00 C ATOM 613 CE2 TYR A 44 4.535 -4.477 -7.727 1.00 0.00 C ATOM 614 CZ TYR A 44 5.205 -4.983 -6.606 1.00 0.00 C ATOM 615 OH TYR A 44 4.974 -6.278 -6.190 1.00 0.00 O ATOM 0 H TYR A 44 6.481 0.699 -9.679 1.00 0.00 H new ATOM 0 HA TYR A 44 8.037 -0.650 -7.607 1.00 0.00 H new ATOM 0 HB2 TYR A 44 5.767 -0.253 -7.079 1.00 0.00 H new ATOM 0 HB3 TYR A 44 5.208 -0.674 -8.686 1.00 0.00 H new ATOM 0 HD1 TYR A 44 7.042 -2.235 -5.793 1.00 0.00 H new ATOM 0 HD2 TYR A 44 4.254 -2.775 -9.013 1.00 0.00 H new ATOM 0 HE1 TYR A 44 6.625 -4.562 -5.041 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.837 -5.100 -8.266 1.00 0.00 H new ATOM 0 HH TYR A 44 4.057 -6.537 -6.419 1.00 0.00 H new ATOM 625 N GLY A 45 8.808 -2.719 -8.747 1.00 0.00 N ATOM 626 CA GLY A 45 9.270 -3.954 -9.442 1.00 0.00 C ATOM 627 C GLY A 45 10.604 -3.683 -10.141 1.00 0.00 C ATOM 628 O GLY A 45 11.234 -4.583 -10.658 1.00 0.00 O ATOM 0 H GLY A 45 9.351 -2.455 -7.925 1.00 0.00 H new ATOM 0 HA2 GLY A 45 9.383 -4.766 -8.724 1.00 0.00 H new ATOM 0 HA3 GLY A 45 8.525 -4.274 -10.170 1.00 0.00 H new ATOM 632 N GLN A 46 11.035 -2.448 -10.160 1.00 0.00 N ATOM 633 CA GLN A 46 12.327 -2.105 -10.824 1.00 0.00 C ATOM 634 C GLN A 46 12.479 -2.908 -12.119 1.00 0.00 C ATOM 635 O GLN A 46 13.607 -3.166 -12.504 1.00 0.00 O ATOM 636 CB GLN A 46 13.495 -2.417 -9.879 1.00 0.00 C ATOM 637 CG GLN A 46 13.637 -3.932 -9.696 1.00 0.00 C ATOM 638 CD GLN A 46 12.776 -4.387 -8.516 1.00 0.00 C ATOM 639 OE1 GLN A 46 12.037 -3.607 -7.950 1.00 0.00 O ATOM 640 NE2 GLN A 46 12.840 -5.630 -8.119 1.00 0.00 N ATOM 641 OXT GLN A 46 11.464 -3.251 -12.702 1.00 0.00 O ATOM 0 H GLN A 46 10.544 -1.658 -9.741 1.00 0.00 H new ATOM 0 HA GLN A 46 12.333 -1.042 -11.063 1.00 0.00 H new ATOM 0 HB2 GLN A 46 14.419 -2.004 -10.283 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.328 -1.941 -8.913 1.00 0.00 H new ATOM 0 HG2 GLN A 46 13.329 -4.449 -10.605 1.00 0.00 H new ATOM 0 HG3 GLN A 46 14.681 -4.191 -9.519 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.460 -6.286 -8.594 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.270 -5.945 -7.334 1.00 0.00 H new TER 650 GLN A 46