USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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 33 GLN : amide:sc= -5.76! C(o=-10!,f=-12!) USER MOD Set 1.2: A 52 SER OG : rot 80:sc= -4.73! USER MOD Set 2.1: A 49 ASN : amide:sc= -1.24! C(o=-3.8!,f=-10!) USER MOD Set 2.2: A 51 ASN : amide:sc= -2.52! K(o=-3.8!,f=-1.5) USER MOD Single : A 6 SER OG : rot -45:sc= 0.259 USER MOD Single : A 8 LYS NZ :NH3+ -152:sc= -0.93 (180deg=-1.64) USER MOD Single : A 12 ASN : amide:sc= -3.17! K(o=-3.2!,f=-1.9) USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0557) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0586 USER MOD Single : A 20 SER OG : rot -170:sc= -0.461 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.234) USER MOD Single : A 30 GLN : amide:sc= -0.397 X(o=-0.4,f=-0.011) USER MOD Single : A 34 ASN : amide:sc= -0.122 K(o=-0.12,f=-1.2!) USER MOD Single : A 48 TYR OH : rot 110:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.608 -0.589 4.782 1.00 0.00 N ATOM 55 CA TRP A 4 1.237 -0.559 4.200 1.00 0.00 C ATOM 56 C TRP A 4 1.211 0.457 3.055 1.00 0.00 C ATOM 57 O TRP A 4 2.077 1.303 2.952 1.00 0.00 O ATOM 58 CB TRP A 4 0.233 -0.166 5.284 1.00 0.00 C ATOM 59 CG TRP A 4 0.306 -1.164 6.396 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.340 -1.281 7.262 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.662 -2.188 6.772 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.071 -2.311 8.147 1.00 0.00 N ATOM 63 CE2 TRP A 4 -0.149 -2.903 7.889 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.927 -2.567 6.260 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.864 -3.956 8.477 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.647 -3.626 6.850 1.00 0.00 C ATOM 67 CH2 TRP A 4 -2.117 -4.319 7.956 1.00 0.00 C ATOM 0 HA TRP A 4 0.968 -1.543 3.816 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.455 0.833 5.659 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.775 -0.135 4.871 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.230 -0.670 7.262 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.698 -2.598 8.899 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.343 -2.042 5.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.454 -4.485 9.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.611 -3.908 6.452 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.674 -5.129 8.403 1.00 0.00 H new ATOM 78 N VAL A 5 0.238 0.368 2.183 1.00 0.00 N ATOM 79 CA VAL A 5 0.161 1.315 1.026 1.00 0.00 C ATOM 80 C VAL A 5 -1.276 1.816 0.859 1.00 0.00 C ATOM 81 O VAL A 5 -2.217 1.195 1.312 1.00 0.00 O ATOM 82 CB VAL A 5 0.600 0.579 -0.242 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.540 1.531 -1.436 1.00 0.00 C ATOM 84 CG2 VAL A 5 2.033 0.072 -0.065 1.00 0.00 C ATOM 0 H VAL A 5 -0.511 -0.323 2.222 1.00 0.00 H new ATOM 0 HA VAL A 5 0.814 2.170 1.205 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.067 -0.265 -0.420 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.853 1.004 -2.337 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.481 1.892 -1.563 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.205 2.377 -1.261 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.347 -0.453 -0.967 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.698 0.917 0.114 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.075 -0.610 0.784 1.00 0.00 H new ATOM 94 N SER A 6 -1.447 2.942 0.212 1.00 0.00 N ATOM 95 CA SER A 6 -2.818 3.508 0.006 1.00 0.00 C ATOM 96 C SER A 6 -3.292 3.184 -1.428 1.00 0.00 C ATOM 97 O SER A 6 -2.470 3.026 -2.308 1.00 0.00 O ATOM 98 CB SER A 6 -2.747 5.027 0.193 1.00 0.00 C ATOM 99 OG SER A 6 -2.764 5.329 1.582 1.00 0.00 O ATOM 0 H SER A 6 -0.690 3.498 -0.186 1.00 0.00 H new ATOM 0 HA SER A 6 -3.518 3.076 0.721 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.839 5.420 -0.265 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.589 5.506 -0.306 1.00 0.00 H new ATOM 0 HG SER A 6 -3.450 4.788 2.026 1.00 0.00 H new ATOM 105 N PRO A 7 -4.597 3.101 -1.643 1.00 0.00 N ATOM 106 CA PRO A 7 -5.132 2.809 -2.989 1.00 0.00 C ATOM 107 C PRO A 7 -4.594 3.828 -4.006 1.00 0.00 C ATOM 108 O PRO A 7 -4.267 3.488 -5.125 1.00 0.00 O ATOM 109 CB PRO A 7 -6.670 2.915 -2.842 1.00 0.00 C ATOM 110 CG PRO A 7 -6.974 3.258 -1.354 1.00 0.00 C ATOM 111 CD PRO A 7 -5.628 3.282 -0.596 1.00 0.00 C ATOM 0 HA PRO A 7 -4.835 1.826 -3.353 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.066 3.687 -3.502 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.148 1.977 -3.125 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.474 4.224 -1.278 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.645 2.517 -0.920 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.491 4.224 -0.065 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.579 2.487 0.148 1.00 0.00 H new ATOM 119 N LYS A 8 -4.509 5.075 -3.627 1.00 0.00 N ATOM 120 CA LYS A 8 -4.003 6.108 -4.577 1.00 0.00 C ATOM 121 C LYS A 8 -2.589 5.736 -5.037 1.00 0.00 C ATOM 122 O LYS A 8 -2.165 6.093 -6.118 1.00 0.00 O ATOM 123 CB LYS A 8 -3.979 7.476 -3.884 1.00 0.00 C ATOM 124 CG LYS A 8 -2.885 7.499 -2.811 1.00 0.00 C ATOM 125 CD LYS A 8 -3.121 8.674 -1.858 1.00 0.00 C ATOM 126 CE LYS A 8 -3.186 9.976 -2.658 1.00 0.00 C ATOM 127 NZ LYS A 8 -2.099 9.988 -3.677 1.00 0.00 N ATOM 0 H LYS A 8 -4.767 5.422 -2.703 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.662 6.155 -5.444 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.797 8.262 -4.617 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.949 7.681 -3.431 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.888 6.561 -2.255 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.905 7.589 -3.279 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.049 8.527 -1.306 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.318 8.726 -1.123 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.157 10.068 -3.145 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.082 10.831 -1.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.826 10.970 -3.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.275 9.469 -3.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.436 9.533 -4.550 1.00 0.00 H new ATOM 141 N GLU A 9 -1.859 5.017 -4.228 1.00 0.00 N ATOM 142 CA GLU A 9 -0.477 4.618 -4.623 1.00 0.00 C ATOM 143 C GLU A 9 -0.551 3.363 -5.495 1.00 0.00 C ATOM 144 O GLU A 9 0.325 3.092 -6.292 1.00 0.00 O ATOM 145 CB GLU A 9 0.345 4.322 -3.363 1.00 0.00 C ATOM 146 CG GLU A 9 0.823 5.635 -2.736 1.00 0.00 C ATOM 147 CD GLU A 9 1.483 5.345 -1.386 1.00 0.00 C ATOM 148 OE1 GLU A 9 0.790 4.877 -0.499 1.00 0.00 O ATOM 149 OE2 GLU A 9 2.671 5.597 -1.264 1.00 0.00 O ATOM 0 H GLU A 9 -2.160 4.688 -3.310 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.002 5.425 -5.182 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.258 3.765 -2.647 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.201 3.696 -3.615 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.531 6.131 -3.400 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.019 6.315 -2.603 1.00 0.00 H new ATOM 156 N LEU A 10 -1.596 2.596 -5.346 1.00 0.00 N ATOM 157 CA LEU A 10 -1.741 1.356 -6.160 1.00 0.00 C ATOM 158 C LEU A 10 -2.339 1.713 -7.523 1.00 0.00 C ATOM 159 O LEU A 10 -2.177 0.996 -8.492 1.00 0.00 O ATOM 160 CB LEU A 10 -2.678 0.387 -5.432 1.00 0.00 C ATOM 161 CG LEU A 10 -2.091 0.014 -4.063 1.00 0.00 C ATOM 162 CD1 LEU A 10 -3.092 -0.870 -3.312 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.763 -0.747 -4.245 1.00 0.00 C ATOM 0 H LEU A 10 -2.359 2.776 -4.693 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.766 0.890 -6.301 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.659 0.845 -5.303 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.822 -0.512 -6.032 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.900 0.923 -3.493 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.681 -1.139 -2.339 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.026 -0.326 -3.174 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.282 -1.776 -3.888 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.356 -1.007 -3.268 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.941 -1.657 -4.817 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.052 -0.116 -4.779 1.00 0.00 H new ATOM 175 N ALA A 11 -3.040 2.811 -7.594 1.00 0.00 N ATOM 176 CA ALA A 11 -3.667 3.242 -8.881 1.00 0.00 C ATOM 177 C ALA A 11 -2.599 3.555 -9.943 1.00 0.00 C ATOM 178 O ALA A 11 -2.809 4.393 -10.795 1.00 0.00 O ATOM 179 CB ALA A 11 -4.511 4.494 -8.627 1.00 0.00 C ATOM 0 H ALA A 11 -3.208 3.437 -6.807 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.291 2.429 -9.254 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.973 4.817 -9.560 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.288 4.267 -7.897 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.874 5.291 -8.243 1.00 0.00 H new ATOM 185 N ASN A 12 -1.454 2.916 -9.908 1.00 0.00 N ATOM 186 CA ASN A 12 -0.405 3.228 -10.934 1.00 0.00 C ATOM 187 C ASN A 12 0.457 1.992 -11.235 1.00 0.00 C ATOM 188 O ASN A 12 1.255 2.004 -12.150 1.00 0.00 O ATOM 189 CB ASN A 12 0.482 4.363 -10.406 1.00 0.00 C ATOM 190 CG ASN A 12 0.710 4.172 -8.907 1.00 0.00 C ATOM 191 OD1 ASN A 12 1.573 3.419 -8.503 1.00 0.00 O ATOM 192 ND2 ASN A 12 -0.036 4.826 -8.059 1.00 0.00 N ATOM 0 H ASN A 12 -1.201 2.202 -9.225 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.894 3.531 -11.860 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.436 4.369 -10.933 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.009 5.327 -10.593 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.106 4.705 -7.056 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.761 5.458 -8.399 1.00 0.00 H new ATOM 199 N LEU A 13 0.308 0.925 -10.496 1.00 0.00 N ATOM 200 CA LEU A 13 1.130 -0.287 -10.787 1.00 0.00 C ATOM 201 C LEU A 13 0.500 -1.016 -11.992 1.00 0.00 C ATOM 202 O LEU A 13 -0.699 -0.959 -12.156 1.00 0.00 O ATOM 203 CB LEU A 13 1.134 -1.205 -9.556 1.00 0.00 C ATOM 204 CG LEU A 13 1.446 -0.385 -8.295 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.683 -1.333 -7.118 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.703 0.463 -8.517 1.00 0.00 C ATOM 0 H LEU A 13 -0.339 0.839 -9.712 1.00 0.00 H new ATOM 0 HA LEU A 13 2.158 -0.009 -11.019 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.165 -1.694 -9.452 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.877 -1.993 -9.681 1.00 0.00 H new ATOM 0 HG LEU A 13 0.602 0.271 -8.080 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.905 -0.753 -6.222 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.789 -1.934 -6.949 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.524 -1.989 -7.343 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.916 1.041 -7.617 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.548 -0.189 -8.738 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.541 1.142 -9.354 1.00 0.00 H new ATOM 218 N PRO A 14 1.298 -1.672 -12.820 1.00 0.00 N ATOM 219 CA PRO A 14 0.759 -2.377 -14.002 1.00 0.00 C ATOM 220 C PRO A 14 -0.285 -3.428 -13.588 1.00 0.00 C ATOM 221 O PRO A 14 -1.454 -3.308 -13.898 1.00 0.00 O ATOM 222 CB PRO A 14 1.989 -3.041 -14.669 1.00 0.00 C ATOM 223 CG PRO A 14 3.223 -2.745 -13.769 1.00 0.00 C ATOM 224 CD PRO A 14 2.767 -1.769 -12.662 1.00 0.00 C ATOM 0 HA PRO A 14 0.246 -1.699 -14.684 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.837 -4.116 -14.771 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.142 -2.644 -15.673 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.609 -3.666 -13.333 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.030 -2.308 -14.357 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.034 -2.141 -11.673 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.242 -0.794 -12.775 1.00 0.00 H new ATOM 232 N GLY A 15 0.138 -4.459 -12.908 1.00 0.00 N ATOM 233 CA GLY A 15 -0.811 -5.533 -12.485 1.00 0.00 C ATOM 234 C GLY A 15 -2.111 -4.919 -11.959 1.00 0.00 C ATOM 235 O GLY A 15 -3.183 -5.460 -12.143 1.00 0.00 O ATOM 0 H GLY A 15 1.107 -4.606 -12.625 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.026 -6.190 -13.328 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.352 -6.148 -11.711 1.00 0.00 H new ATOM 239 N LEU A 16 -2.023 -3.795 -11.302 1.00 0.00 N ATOM 240 CA LEU A 16 -3.251 -3.138 -10.756 1.00 0.00 C ATOM 241 C LEU A 16 -3.742 -2.079 -11.766 1.00 0.00 C ATOM 242 O LEU A 16 -2.938 -1.518 -12.480 1.00 0.00 O ATOM 243 CB LEU A 16 -2.884 -2.461 -9.430 1.00 0.00 C ATOM 244 CG LEU A 16 -2.031 -3.415 -8.586 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.757 -2.777 -7.224 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.782 -4.738 -8.387 1.00 0.00 C ATOM 0 H LEU A 16 -1.151 -3.299 -11.118 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.041 -3.871 -10.591 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.336 -1.538 -9.620 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.789 -2.188 -8.887 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.088 -3.608 -9.097 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.151 -3.453 -6.621 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.223 -1.837 -7.363 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.702 -2.586 -6.715 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.174 -5.415 -7.787 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.725 -4.547 -7.875 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.981 -5.193 -9.357 1.00 0.00 H new ATOM 258 N PRO A 17 -5.037 -1.816 -11.815 1.00 0.00 N ATOM 259 CA PRO A 17 -5.569 -0.810 -12.755 1.00 0.00 C ATOM 260 C PRO A 17 -4.826 0.523 -12.575 1.00 0.00 C ATOM 261 O PRO A 17 -3.876 0.620 -11.823 1.00 0.00 O ATOM 262 CB PRO A 17 -7.069 -0.681 -12.398 1.00 0.00 C ATOM 263 CG PRO A 17 -7.364 -1.695 -11.254 1.00 0.00 C ATOM 264 CD PRO A 17 -6.059 -2.472 -10.971 1.00 0.00 C ATOM 0 HA PRO A 17 -5.436 -1.095 -13.799 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.302 0.335 -12.080 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.690 -0.893 -13.268 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.701 -1.174 -10.358 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.162 -2.379 -11.545 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.791 -2.423 -9.916 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.164 -3.527 -11.225 1.00 0.00 H new ATOM 272 N LYS A 18 -5.254 1.549 -13.267 1.00 0.00 N ATOM 273 CA LYS A 18 -4.582 2.881 -13.154 1.00 0.00 C ATOM 274 C LYS A 18 -5.403 3.793 -12.240 1.00 0.00 C ATOM 275 O LYS A 18 -4.924 4.804 -11.768 1.00 0.00 O ATOM 276 CB LYS A 18 -4.487 3.519 -14.544 1.00 0.00 C ATOM 277 CG LYS A 18 -4.009 2.478 -15.558 1.00 0.00 C ATOM 278 CD LYS A 18 -2.644 1.929 -15.129 1.00 0.00 C ATOM 279 CE LYS A 18 -1.986 1.208 -16.308 1.00 0.00 C ATOM 280 NZ LYS A 18 -0.618 0.766 -15.919 1.00 0.00 N ATOM 0 H LYS A 18 -6.045 1.521 -13.910 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.583 2.749 -12.738 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.459 3.911 -14.842 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.797 4.362 -14.521 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.733 1.666 -15.629 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.936 2.927 -16.548 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.005 2.743 -14.785 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.764 1.242 -14.291 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.587 0.348 -16.604 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.934 1.872 -17.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.229 0.147 -16.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.004 1.597 -15.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.664 0.244 -15.021 1.00 0.00 H new ATOM 294 N THR A 19 -6.641 3.444 -11.995 1.00 0.00 N ATOM 295 CA THR A 19 -7.517 4.283 -11.117 1.00 0.00 C ATOM 296 C THR A 19 -7.787 3.541 -9.808 1.00 0.00 C ATOM 297 O THR A 19 -8.152 2.383 -9.802 1.00 0.00 O ATOM 298 CB THR A 19 -8.841 4.542 -11.838 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.683 3.405 -11.702 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.566 4.803 -13.319 1.00 0.00 C ATOM 0 H THR A 19 -7.087 2.606 -12.369 1.00 0.00 H new ATOM 0 HA THR A 19 -7.023 5.230 -10.899 1.00 0.00 H new ATOM 0 HB THR A 19 -9.334 5.411 -11.401 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.532 3.570 -12.162 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.507 4.988 -13.837 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.918 5.674 -13.421 1.00 0.00 H new ATOM 0 HG23 THR A 19 -8.076 3.933 -13.757 1.00 0.00 H new ATOM 308 N SER A 20 -7.612 4.202 -8.698 1.00 0.00 N ATOM 309 CA SER A 20 -7.860 3.536 -7.389 1.00 0.00 C ATOM 310 C SER A 20 -9.260 2.921 -7.392 1.00 0.00 C ATOM 311 O SER A 20 -9.515 1.929 -6.738 1.00 0.00 O ATOM 312 CB SER A 20 -7.763 4.573 -6.265 1.00 0.00 C ATOM 313 OG SER A 20 -8.609 4.182 -5.190 1.00 0.00 O ATOM 0 H SER A 20 -7.308 5.174 -8.641 1.00 0.00 H new ATOM 0 HA SER A 20 -7.117 2.754 -7.229 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.732 4.657 -5.920 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.056 5.556 -6.635 1.00 0.00 H new ATOM 0 HG SER A 20 -8.673 4.914 -4.541 1.00 0.00 H new ATOM 319 N ALA A 21 -10.170 3.501 -8.124 1.00 0.00 N ATOM 320 CA ALA A 21 -11.551 2.947 -8.168 1.00 0.00 C ATOM 321 C ALA A 21 -11.497 1.479 -8.589 1.00 0.00 C ATOM 322 O ALA A 21 -12.218 0.647 -8.076 1.00 0.00 O ATOM 323 CB ALA A 21 -12.389 3.739 -9.173 1.00 0.00 C ATOM 0 H ALA A 21 -10.017 4.334 -8.693 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.005 3.024 -7.180 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.400 3.332 -9.204 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.428 4.785 -8.870 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.937 3.665 -10.162 1.00 0.00 H new ATOM 329 N GLY A 22 -10.645 1.155 -9.521 1.00 0.00 N ATOM 330 CA GLY A 22 -10.541 -0.259 -9.977 1.00 0.00 C ATOM 331 C GLY A 22 -9.830 -1.091 -8.909 1.00 0.00 C ATOM 332 O GLY A 22 -10.132 -2.250 -8.710 1.00 0.00 O ATOM 0 H GLY A 22 -10.016 1.809 -9.987 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.535 -0.665 -10.167 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.992 -0.309 -10.917 1.00 0.00 H new ATOM 336 N VAL A 23 -8.885 -0.510 -8.219 1.00 0.00 N ATOM 337 CA VAL A 23 -8.158 -1.275 -7.167 1.00 0.00 C ATOM 338 C VAL A 23 -9.135 -1.653 -6.054 1.00 0.00 C ATOM 339 O VAL A 23 -9.384 -2.815 -5.808 1.00 0.00 O ATOM 340 CB VAL A 23 -7.036 -0.414 -6.587 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.293 -1.205 -5.509 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.060 -0.029 -7.700 1.00 0.00 C ATOM 0 H VAL A 23 -8.586 0.458 -8.338 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.730 -2.177 -7.604 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.461 0.489 -6.149 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.493 -0.592 -5.095 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.988 -1.480 -4.715 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.868 -2.108 -5.948 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.260 0.585 -7.286 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.635 -0.931 -8.139 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.589 0.534 -8.469 1.00 0.00 H new ATOM 352 N ILE A 24 -9.699 -0.683 -5.384 1.00 0.00 N ATOM 353 CA ILE A 24 -10.665 -1.003 -4.295 1.00 0.00 C ATOM 354 C ILE A 24 -11.697 -1.998 -4.832 1.00 0.00 C ATOM 355 O ILE A 24 -12.080 -2.934 -4.159 1.00 0.00 O ATOM 356 CB ILE A 24 -11.353 0.287 -3.820 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.354 1.107 -2.974 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.584 -0.070 -2.970 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.785 2.579 -2.888 1.00 0.00 C ATOM 0 H ILE A 24 -9.533 0.311 -5.543 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.145 -1.447 -3.446 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.673 0.875 -4.681 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -10.288 0.684 -1.971 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.359 1.041 -3.414 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -13.071 0.845 -2.633 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.283 -0.654 -3.569 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -12.271 -0.654 -2.104 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.065 3.134 -2.287 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -10.826 3.005 -3.890 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.770 2.643 -2.425 1.00 0.00 H new ATOM 371 N TYR A 25 -12.141 -1.813 -6.044 1.00 0.00 N ATOM 372 CA TYR A 25 -13.131 -2.761 -6.617 1.00 0.00 C ATOM 373 C TYR A 25 -12.501 -4.153 -6.672 1.00 0.00 C ATOM 374 O TYR A 25 -13.126 -5.141 -6.361 1.00 0.00 O ATOM 375 CB TYR A 25 -13.515 -2.313 -8.030 1.00 0.00 C ATOM 376 CG TYR A 25 -14.399 -3.359 -8.669 1.00 0.00 C ATOM 377 CD1 TYR A 25 -15.754 -3.458 -8.296 1.00 0.00 C ATOM 378 CD2 TYR A 25 -13.871 -4.238 -9.635 1.00 0.00 C ATOM 379 CE1 TYR A 25 -16.578 -4.434 -8.889 1.00 0.00 C ATOM 380 CE2 TYR A 25 -14.694 -5.213 -10.227 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.049 -5.311 -9.854 1.00 0.00 C ATOM 382 OH TYR A 25 -16.857 -6.268 -10.434 1.00 0.00 O ATOM 0 H TYR A 25 -11.861 -1.049 -6.659 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.027 -2.783 -5.997 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.036 -1.356 -7.990 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.618 -2.163 -8.631 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.161 -2.785 -7.555 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.832 -4.163 -9.922 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -17.617 -4.509 -8.603 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.287 -5.886 -10.967 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.335 -6.789 -11.080 1.00 0.00 H new ATOM 392 N VAL A 26 -11.263 -4.228 -7.069 1.00 0.00 N ATOM 393 CA VAL A 26 -10.575 -5.548 -7.147 1.00 0.00 C ATOM 394 C VAL A 26 -10.175 -6.016 -5.742 1.00 0.00 C ATOM 395 O VAL A 26 -9.931 -7.185 -5.514 1.00 0.00 O ATOM 396 CB VAL A 26 -9.325 -5.406 -8.023 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.483 -6.682 -7.945 1.00 0.00 C ATOM 398 CG2 VAL A 26 -9.752 -5.171 -9.473 1.00 0.00 C ATOM 0 H VAL A 26 -10.694 -3.428 -7.345 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.249 -6.286 -7.582 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.731 -4.564 -7.668 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.597 -6.572 -8.570 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.179 -6.855 -6.913 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.072 -7.529 -8.296 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.867 -5.069 -10.101 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.347 -6.016 -9.819 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.347 -4.260 -9.534 1.00 0.00 H new ATOM 408 N ALA A 27 -10.090 -5.114 -4.802 1.00 0.00 N ATOM 409 CA ALA A 27 -9.688 -5.511 -3.420 1.00 0.00 C ATOM 410 C ALA A 27 -10.564 -6.664 -2.926 1.00 0.00 C ATOM 411 O ALA A 27 -10.092 -7.574 -2.276 1.00 0.00 O ATOM 412 CB ALA A 27 -9.843 -4.317 -2.476 1.00 0.00 C ATOM 0 H ALA A 27 -10.281 -4.120 -4.930 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.647 -5.834 -3.436 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.549 -4.610 -1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.208 -3.499 -2.816 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.883 -3.990 -2.470 1.00 0.00 H new ATOM 418 N LYS A 28 -11.834 -6.638 -3.220 1.00 0.00 N ATOM 419 CA LYS A 28 -12.720 -7.743 -2.753 1.00 0.00 C ATOM 420 C LYS A 28 -12.398 -9.014 -3.539 1.00 0.00 C ATOM 421 O LYS A 28 -12.651 -10.115 -3.091 1.00 0.00 O ATOM 422 CB LYS A 28 -14.189 -7.352 -2.966 1.00 0.00 C ATOM 423 CG LYS A 28 -14.463 -7.052 -4.464 1.00 0.00 C ATOM 424 CD LYS A 28 -15.249 -5.737 -4.615 1.00 0.00 C ATOM 425 CE LYS A 28 -16.647 -5.895 -4.012 1.00 0.00 C ATOM 426 NZ LYS A 28 -17.530 -4.805 -4.515 1.00 0.00 N ATOM 0 H LYS A 28 -12.295 -5.905 -3.759 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.553 -7.924 -1.691 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.839 -8.159 -2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.428 -6.475 -2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.520 -6.983 -5.006 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.026 -7.873 -4.908 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.718 -4.926 -4.117 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -15.326 -5.468 -5.668 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -17.062 -6.867 -4.279 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -16.592 -5.860 -2.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -18.480 -4.911 -4.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -17.135 -3.883 -4.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -17.592 -4.859 -5.552 1.00 0.00 H new ATOM 440 N LYS A 29 -11.832 -8.871 -4.706 1.00 0.00 N ATOM 441 CA LYS A 29 -11.482 -10.072 -5.514 1.00 0.00 C ATOM 442 C LYS A 29 -10.443 -10.895 -4.747 1.00 0.00 C ATOM 443 O LYS A 29 -10.057 -11.972 -5.156 1.00 0.00 O ATOM 444 CB LYS A 29 -10.904 -9.628 -6.865 1.00 0.00 C ATOM 445 CG LYS A 29 -10.972 -10.787 -7.863 1.00 0.00 C ATOM 446 CD LYS A 29 -10.310 -10.369 -9.177 1.00 0.00 C ATOM 447 CE LYS A 29 -10.191 -11.584 -10.099 1.00 0.00 C ATOM 448 NZ LYS A 29 -11.554 -12.064 -10.465 1.00 0.00 N ATOM 0 H LYS A 29 -11.597 -7.975 -5.134 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.371 -10.677 -5.691 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.463 -8.774 -7.247 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.871 -9.303 -6.740 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.470 -11.663 -7.453 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.010 -11.068 -8.040 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.898 -9.589 -9.660 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.323 -9.950 -8.982 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.633 -11.319 -10.997 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.635 -12.379 -9.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.484 -12.738 -11.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.988 -12.534 -9.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.141 -11.255 -10.752 1.00 0.00 H new ATOM 462 N GLN A 30 -9.997 -10.388 -3.630 1.00 0.00 N ATOM 463 CA GLN A 30 -8.989 -11.117 -2.805 1.00 0.00 C ATOM 464 C GLN A 30 -9.204 -10.738 -1.340 1.00 0.00 C ATOM 465 O GLN A 30 -9.475 -11.576 -0.504 1.00 0.00 O ATOM 466 CB GLN A 30 -7.578 -10.715 -3.240 1.00 0.00 C ATOM 467 CG GLN A 30 -7.239 -11.395 -4.569 1.00 0.00 C ATOM 468 CD GLN A 30 -5.782 -11.108 -4.933 1.00 0.00 C ATOM 469 OE1 GLN A 30 -4.905 -11.899 -4.643 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.483 -10.005 -5.561 1.00 0.00 N ATOM 0 H GLN A 30 -10.291 -9.489 -3.249 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.103 -12.193 -2.936 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.514 -9.632 -3.347 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.855 -11.003 -2.477 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.400 -12.470 -4.491 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.900 -11.030 -5.355 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.218 -9.341 -5.804 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.514 -9.806 -5.809 1.00 0.00 H new ATOM 479 N GLY A 31 -9.107 -9.470 -1.028 1.00 0.00 N ATOM 480 CA GLY A 31 -9.329 -9.016 0.379 1.00 0.00 C ATOM 481 C GLY A 31 -7.995 -8.842 1.106 1.00 0.00 C ATOM 482 O GLY A 31 -7.829 -9.299 2.220 1.00 0.00 O ATOM 0 H GLY A 31 -8.883 -8.727 -1.690 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.876 -8.073 0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.946 -9.743 0.908 1.00 0.00 H new ATOM 486 N TRP A 32 -7.045 -8.174 0.508 1.00 0.00 N ATOM 487 CA TRP A 32 -5.747 -7.977 1.208 1.00 0.00 C ATOM 488 C TRP A 32 -6.018 -7.330 2.567 1.00 0.00 C ATOM 489 O TRP A 32 -6.766 -6.378 2.668 1.00 0.00 O ATOM 490 CB TRP A 32 -4.833 -7.052 0.398 1.00 0.00 C ATOM 491 CG TRP A 32 -4.775 -7.489 -1.030 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.404 -8.717 -1.456 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.032 -6.699 -2.225 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.449 -8.744 -2.840 1.00 0.00 N ATOM 495 CE2 TRP A 32 -4.823 -7.523 -3.363 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.432 -5.358 -2.432 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.003 -7.034 -4.664 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.613 -4.861 -3.741 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.399 -5.697 -4.853 1.00 0.00 C ATOM 0 H TRP A 32 -7.111 -7.762 -0.423 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.257 -8.944 1.328 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -5.200 -6.027 0.456 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.831 -7.056 0.826 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.119 -9.543 -0.821 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.232 -9.566 -3.404 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.600 -4.711 -1.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -4.839 -7.678 -5.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.917 -3.835 -3.890 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.539 -5.312 -5.852 1.00 0.00 H new ATOM 510 N GLN A 33 -5.415 -7.825 3.614 1.00 0.00 N ATOM 511 CA GLN A 33 -5.643 -7.216 4.959 1.00 0.00 C ATOM 512 C GLN A 33 -5.479 -5.694 4.846 1.00 0.00 C ATOM 513 O GLN A 33 -4.386 -5.194 4.669 1.00 0.00 O ATOM 514 CB GLN A 33 -4.626 -7.785 5.982 1.00 0.00 C ATOM 515 CG GLN A 33 -3.406 -8.368 5.254 1.00 0.00 C ATOM 516 CD GLN A 33 -3.704 -9.799 4.792 1.00 0.00 C ATOM 517 OE1 GLN A 33 -4.832 -10.128 4.484 1.00 0.00 O ATOM 518 NE2 GLN A 33 -2.732 -10.668 4.731 1.00 0.00 N ATOM 0 H GLN A 33 -4.777 -8.621 3.598 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.649 -7.454 5.304 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.308 -6.997 6.665 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -5.101 -8.558 6.586 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.153 -7.746 4.396 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.541 -8.364 5.917 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.785 -10.392 4.989 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -2.920 -11.623 4.425 1.00 0.00 H new ATOM 527 N ASN A 34 -6.560 -4.958 4.941 1.00 0.00 N ATOM 528 CA ASN A 34 -6.479 -3.466 4.836 1.00 0.00 C ATOM 529 C ASN A 34 -6.623 -2.844 6.228 1.00 0.00 C ATOM 530 O ASN A 34 -7.611 -3.042 6.907 1.00 0.00 O ATOM 531 CB ASN A 34 -7.610 -2.958 3.934 1.00 0.00 C ATOM 532 CG ASN A 34 -8.904 -3.706 4.268 1.00 0.00 C ATOM 533 OD1 ASN A 34 -9.100 -4.824 3.838 1.00 0.00 O ATOM 534 ND2 ASN A 34 -9.799 -3.130 5.022 1.00 0.00 N ATOM 0 H ASN A 34 -7.499 -5.328 5.087 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.516 -3.185 4.411 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.750 -1.886 4.076 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.350 -3.109 2.886 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.664 -3.619 5.251 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.633 -2.190 5.383 1.00 0.00 H new ATOM 541 N ARG A 35 -5.649 -2.086 6.655 1.00 0.00 N ATOM 542 CA ARG A 35 -5.729 -1.443 8.000 1.00 0.00 C ATOM 543 C ARG A 35 -6.419 -0.081 7.874 1.00 0.00 C ATOM 544 O ARG A 35 -6.182 0.661 6.945 1.00 0.00 O ATOM 545 CB ARG A 35 -4.317 -1.252 8.558 1.00 0.00 C ATOM 546 CG ARG A 35 -4.391 -0.508 9.897 1.00 0.00 C ATOM 547 CD ARG A 35 -3.026 -0.536 10.594 1.00 0.00 C ATOM 548 NE ARG A 35 -2.471 -1.932 10.604 1.00 0.00 N ATOM 549 CZ ARG A 35 -3.139 -2.934 11.116 1.00 0.00 C ATOM 550 NH1 ARG A 35 -4.225 -2.725 11.806 1.00 0.00 N ATOM 551 NH2 ARG A 35 -2.682 -4.149 10.983 1.00 0.00 N ATOM 0 H ARG A 35 -4.799 -1.883 6.129 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.302 -2.079 8.674 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.835 -2.220 8.694 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.708 -0.689 7.850 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.702 0.524 9.732 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.144 -0.969 10.537 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.335 0.133 10.081 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.125 -0.170 11.616 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.550 -2.103 10.201 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.562 -1.773 11.951 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.738 -3.513 12.201 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.809 -4.313 10.482 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.198 -4.934 11.380 1.00 0.00 H new ATOM 723 N GLU A 47 -6.194 1.282 4.124 1.00 0.00 N ATOM 724 CA GLU A 47 -4.785 1.043 3.680 1.00 0.00 C ATOM 725 C GLU A 47 -4.664 -0.396 3.182 1.00 0.00 C ATOM 726 O GLU A 47 -5.599 -1.165 3.266 1.00 0.00 O ATOM 727 CB GLU A 47 -3.831 1.252 4.858 1.00 0.00 C ATOM 728 CG GLU A 47 -3.717 2.745 5.170 1.00 0.00 C ATOM 729 CD GLU A 47 -2.946 3.442 4.048 1.00 0.00 C ATOM 730 OE1 GLU A 47 -2.082 2.807 3.467 1.00 0.00 O ATOM 731 OE2 GLU A 47 -3.231 4.600 3.790 1.00 0.00 O ATOM 0 HA GLU A 47 -4.528 1.739 2.882 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.195 0.714 5.733 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.849 0.844 4.620 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.710 3.183 5.271 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.206 2.891 6.122 1.00 0.00 H new ATOM 738 N TYR A 48 -3.521 -0.766 2.663 1.00 0.00 N ATOM 739 CA TYR A 48 -3.328 -2.164 2.160 1.00 0.00 C ATOM 740 C TYR A 48 -1.964 -2.683 2.619 1.00 0.00 C ATOM 741 O TYR A 48 -0.967 -2.001 2.519 1.00 0.00 O ATOM 742 CB TYR A 48 -3.392 -2.167 0.630 1.00 0.00 C ATOM 743 CG TYR A 48 -4.818 -1.928 0.189 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.808 -2.892 0.465 1.00 0.00 C ATOM 745 CD2 TYR A 48 -5.160 -0.745 -0.496 1.00 0.00 C ATOM 746 CE1 TYR A 48 -7.138 -2.673 0.056 1.00 0.00 C ATOM 747 CE2 TYR A 48 -6.490 -0.528 -0.905 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.478 -1.491 -0.629 1.00 0.00 C ATOM 749 OH TYR A 48 -8.782 -1.278 -1.030 1.00 0.00 O ATOM 0 H TYR A 48 -2.708 -0.158 2.565 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.113 -2.808 2.556 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.740 -1.393 0.226 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -3.034 -3.120 0.241 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.547 -3.799 0.990 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -4.402 -0.005 -0.707 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.897 -3.412 0.268 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.752 0.378 -1.431 1.00 0.00 H new ATOM 0 HH TYR A 48 -9.177 -0.560 -0.492 1.00 0.00 H new ATOM 759 N ASN A 49 -1.906 -3.885 3.121 1.00 0.00 N ATOM 760 CA ASN A 49 -0.597 -4.430 3.580 1.00 0.00 C ATOM 761 C ASN A 49 0.233 -4.836 2.360 1.00 0.00 C ATOM 762 O ASN A 49 -0.119 -5.739 1.628 1.00 0.00 O ATOM 763 CB ASN A 49 -0.833 -5.648 4.475 1.00 0.00 C ATOM 764 CG ASN A 49 0.508 -6.277 4.852 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.552 -5.765 4.505 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.522 -7.377 5.555 1.00 0.00 N ATOM 0 H ASN A 49 -2.703 -4.511 3.233 1.00 0.00 H new ATOM 0 HA ASN A 49 -0.061 -3.670 4.148 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.372 -5.351 5.375 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.455 -6.378 3.956 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.411 -7.806 5.813 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.356 -7.807 5.847 1.00 0.00 H new ATOM 773 N ALA A 50 1.328 -4.163 2.131 1.00 0.00 N ATOM 774 CA ALA A 50 2.181 -4.492 0.953 1.00 0.00 C ATOM 775 C ALA A 50 2.549 -5.978 0.962 1.00 0.00 C ATOM 776 O ALA A 50 2.776 -6.572 -0.071 1.00 0.00 O ATOM 777 CB ALA A 50 3.461 -3.656 1.005 1.00 0.00 C ATOM 0 H ALA A 50 1.670 -3.397 2.711 1.00 0.00 H new ATOM 0 HA ALA A 50 1.626 -4.269 0.042 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.087 -3.895 0.145 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.205 -2.597 0.985 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.005 -3.880 1.923 1.00 0.00 H new ATOM 783 N ASN A 51 2.619 -6.582 2.116 1.00 0.00 N ATOM 784 CA ASN A 51 2.984 -8.027 2.177 1.00 0.00 C ATOM 785 C ASN A 51 1.845 -8.877 1.608 1.00 0.00 C ATOM 786 O ASN A 51 2.040 -10.010 1.218 1.00 0.00 O ATOM 787 CB ASN A 51 3.236 -8.426 3.631 1.00 0.00 C ATOM 788 CG ASN A 51 4.483 -7.707 4.149 1.00 0.00 C ATOM 789 OD1 ASN A 51 5.417 -8.336 4.604 1.00 0.00 O ATOM 790 ND2 ASN A 51 4.537 -6.404 4.098 1.00 0.00 N ATOM 0 H ASN A 51 2.440 -6.140 3.018 1.00 0.00 H new ATOM 0 HA ASN A 51 3.886 -8.194 1.588 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.373 -8.168 4.245 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.368 -9.505 3.705 1.00 0.00 H new ATOM 0 HD21 ASN A 51 5.364 -5.914 4.440 1.00 0.00 H new ATOM 0 HD22 ASN A 51 3.753 -5.876 3.716 1.00 0.00 H new ATOM 797 N SER A 52 0.656 -8.341 1.565 1.00 0.00 N ATOM 798 CA SER A 52 -0.501 -9.118 1.031 1.00 0.00 C ATOM 799 C SER A 52 -0.645 -8.880 -0.478 1.00 0.00 C ATOM 800 O SER A 52 -1.401 -9.555 -1.148 1.00 0.00 O ATOM 801 CB SER A 52 -1.773 -8.665 1.744 1.00 0.00 C ATOM 802 OG SER A 52 -1.777 -9.184 3.068 1.00 0.00 O ATOM 0 H SER A 52 0.434 -7.396 1.877 1.00 0.00 H new ATOM 0 HA SER A 52 -0.335 -10.181 1.205 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.823 -7.576 1.767 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.652 -9.013 1.201 1.00 0.00 H new ATOM 0 HG SER A 52 -1.206 -8.629 3.639 1.00 0.00 H new ATOM 808 N LEU A 53 0.069 -7.929 -1.020 1.00 0.00 N ATOM 809 CA LEU A 53 -0.043 -7.661 -2.486 1.00 0.00 C ATOM 810 C LEU A 53 0.557 -8.848 -3.269 1.00 0.00 C ATOM 811 O LEU A 53 1.469 -9.485 -2.780 1.00 0.00 O ATOM 812 CB LEU A 53 0.746 -6.392 -2.830 1.00 0.00 C ATOM 813 CG LEU A 53 0.039 -5.141 -2.286 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.918 -3.920 -2.572 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.335 -4.954 -2.967 1.00 0.00 C ATOM 0 H LEU A 53 0.721 -7.329 -0.516 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.092 -7.531 -2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.750 -6.458 -2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.857 -6.310 -3.911 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.119 -5.255 -1.214 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.430 -3.023 -2.192 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.883 -4.044 -2.081 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.068 -3.823 -3.647 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.820 -4.063 -2.569 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.196 -4.841 -4.042 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -1.960 -5.826 -2.771 1.00 0.00 H new ATOM 827 N PRO A 54 0.058 -9.114 -4.467 1.00 0.00 N ATOM 828 CA PRO A 54 0.593 -10.221 -5.284 1.00 0.00 C ATOM 829 C PRO A 54 2.092 -9.989 -5.543 1.00 0.00 C ATOM 830 O PRO A 54 2.763 -9.312 -4.788 1.00 0.00 O ATOM 831 CB PRO A 54 -0.223 -10.179 -6.601 1.00 0.00 C ATOM 832 CG PRO A 54 -1.175 -8.951 -6.520 1.00 0.00 C ATOM 833 CD PRO A 54 -1.056 -8.365 -5.097 1.00 0.00 C ATOM 0 HA PRO A 54 0.504 -11.192 -4.798 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.441 -10.094 -7.461 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.793 -11.099 -6.729 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.902 -8.205 -7.266 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.203 -9.248 -6.727 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.846 -7.296 -5.126 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.983 -8.493 -4.539 1.00 0.00 H new ATOM 841 N VAL A 55 2.619 -10.547 -6.602 1.00 0.00 N ATOM 842 CA VAL A 55 4.069 -10.364 -6.917 1.00 0.00 C ATOM 843 C VAL A 55 4.233 -9.254 -7.959 1.00 0.00 C ATOM 844 O VAL A 55 5.177 -8.492 -7.925 1.00 0.00 O ATOM 845 CB VAL A 55 4.627 -11.667 -7.485 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.137 -11.534 -7.687 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.343 -12.812 -6.510 1.00 0.00 C ATOM 0 H VAL A 55 2.105 -11.125 -7.267 1.00 0.00 H new ATOM 0 HA VAL A 55 4.606 -10.093 -6.008 1.00 0.00 H new ATOM 0 HB VAL A 55 4.150 -11.877 -8.443 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.533 -12.465 -8.092 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.341 -10.720 -8.382 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.615 -11.322 -6.730 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.741 -13.742 -6.915 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.818 -12.601 -5.552 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.267 -12.910 -6.367 1.00 0.00 H new ATOM 857 N GLU A 56 3.326 -9.165 -8.892 1.00 0.00 N ATOM 858 CA GLU A 56 3.437 -8.111 -9.941 1.00 0.00 C ATOM 859 C GLU A 56 3.414 -6.726 -9.293 1.00 0.00 C ATOM 860 O GLU A 56 4.100 -5.820 -9.724 1.00 0.00 O ATOM 861 CB GLU A 56 2.264 -8.237 -10.916 1.00 0.00 C ATOM 862 CG GLU A 56 2.491 -9.440 -11.835 1.00 0.00 C ATOM 863 CD GLU A 56 3.555 -9.094 -12.879 1.00 0.00 C ATOM 864 OE1 GLU A 56 3.212 -8.445 -13.853 1.00 0.00 O ATOM 865 OE2 GLU A 56 4.695 -9.483 -12.686 1.00 0.00 O ATOM 0 H GLU A 56 2.513 -9.776 -8.974 1.00 0.00 H new ATOM 0 HA GLU A 56 4.376 -8.239 -10.479 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.331 -8.357 -10.365 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.170 -7.326 -11.508 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.808 -10.303 -11.250 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.559 -9.715 -12.328 1.00 0.00 H new ATOM 872 N ALA A 57 2.633 -6.547 -8.262 1.00 0.00 N ATOM 873 CA ALA A 57 2.579 -5.210 -7.603 1.00 0.00 C ATOM 874 C ALA A 57 3.785 -5.052 -6.678 1.00 0.00 C ATOM 875 O ALA A 57 4.227 -3.955 -6.404 1.00 0.00 O ATOM 876 CB ALA A 57 1.289 -5.089 -6.794 1.00 0.00 C ATOM 0 H ALA A 57 2.034 -7.263 -7.850 1.00 0.00 H new ATOM 0 HA ALA A 57 2.600 -4.428 -8.362 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.251 -4.111 -6.313 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.432 -5.200 -7.458 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.262 -5.869 -6.033 1.00 0.00 H new ATOM 882 N LYS A 58 4.329 -6.139 -6.204 1.00 0.00 N ATOM 883 CA LYS A 58 5.515 -6.042 -5.309 1.00 0.00 C ATOM 884 C LYS A 58 6.659 -5.389 -6.087 1.00 0.00 C ATOM 885 O LYS A 58 7.080 -4.288 -5.792 1.00 0.00 O ATOM 886 CB LYS A 58 5.942 -7.450 -4.866 1.00 0.00 C ATOM 887 CG LYS A 58 5.063 -7.934 -3.700 1.00 0.00 C ATOM 888 CD LYS A 58 5.610 -7.405 -2.365 1.00 0.00 C ATOM 889 CE LYS A 58 4.852 -8.054 -1.205 1.00 0.00 C ATOM 890 NZ LYS A 58 5.423 -9.404 -0.933 1.00 0.00 N ATOM 0 H LYS A 58 4.005 -7.087 -6.397 1.00 0.00 H new ATOM 0 HA LYS A 58 5.269 -5.448 -4.429 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.860 -8.142 -5.704 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.989 -7.441 -4.562 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.038 -7.592 -3.842 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.036 -9.024 -3.684 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.675 -7.624 -2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.503 -6.321 -2.321 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.925 -7.430 -0.314 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.793 -8.138 -1.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.909 -9.846 -0.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.331 -9.997 -1.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.428 -9.312 -0.682 1.00 0.00 H new ATOM 904 N ALA A 59 7.159 -6.066 -7.085 1.00 0.00 N ATOM 905 CA ALA A 59 8.274 -5.504 -7.895 1.00 0.00 C ATOM 906 C ALA A 59 7.941 -4.064 -8.289 1.00 0.00 C ATOM 907 O ALA A 59 8.759 -3.173 -8.174 1.00 0.00 O ATOM 908 CB ALA A 59 8.455 -6.347 -9.159 1.00 0.00 C ATOM 0 H ALA A 59 6.840 -6.990 -7.375 1.00 0.00 H new ATOM 0 HA ALA A 59 9.194 -5.518 -7.310 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.271 -5.938 -9.755 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.688 -7.375 -8.881 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.535 -6.329 -9.743 1.00 0.00 H new ATOM 914 N ALA A 60 6.745 -3.828 -8.750 1.00 0.00 N ATOM 915 CA ALA A 60 6.366 -2.446 -9.150 1.00 0.00 C ATOM 916 C ALA A 60 6.389 -1.541 -7.918 1.00 0.00 C ATOM 917 O ALA A 60 6.754 -0.383 -7.991 1.00 0.00 O ATOM 918 CB ALA A 60 4.963 -2.454 -9.759 1.00 0.00 C ATOM 0 H ALA A 60 6.015 -4.531 -8.867 1.00 0.00 H new ATOM 0 HA ALA A 60 7.074 -2.072 -9.890 1.00 0.00 H new ATOM 0 HB1 ALA A 60 4.687 -1.441 -10.051 1.00 0.00 H new ATOM 0 HB2 ALA A 60 4.951 -3.101 -10.636 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.249 -2.826 -9.024 1.00 0.00 H new ATOM 924 N LEU A 61 6.013 -2.057 -6.782 1.00 0.00 N ATOM 925 CA LEU A 61 6.027 -1.219 -5.554 1.00 0.00 C ATOM 926 C LEU A 61 7.471 -0.808 -5.257 1.00 0.00 C ATOM 927 O LEU A 61 7.723 0.194 -4.618 1.00 0.00 O ATOM 928 CB LEU A 61 5.457 -2.016 -4.377 1.00 0.00 C ATOM 929 CG LEU A 61 5.349 -1.116 -3.135 1.00 0.00 C ATOM 930 CD1 LEU A 61 4.334 0.020 -3.378 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.893 -1.967 -1.943 1.00 0.00 C ATOM 0 H LEU A 61 5.698 -3.018 -6.652 1.00 0.00 H new ATOM 0 HA LEU A 61 5.414 -0.330 -5.703 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.475 -2.411 -4.636 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.098 -2.871 -4.162 1.00 0.00 H new ATOM 0 HG LEU A 61 6.323 -0.672 -2.928 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.270 0.647 -2.489 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.659 0.624 -4.225 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.354 -0.407 -3.592 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.813 -1.338 -1.056 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.921 -2.410 -2.163 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.620 -2.759 -1.762 1.00 0.00 H new