USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=11 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= -6.05! C(o=-14!,f=-13!) USER MOD Set 1.2: A 51 ASN : amide:sc= -2.16! K(o=-14!,f=-12) USER MOD Set 1.3: A 52 SER OG : rot 80:sc= -5.29! USER MOD Single : A 6 SER OG : rot -59:sc= 0.873 USER MOD Single : A 8 LYS NZ :NH3+ -158:sc= -2.75 (180deg=-3.48!) USER MOD Single : A 12 ASN : amide:sc= -1.17 X(o=-1.2,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ 133:sc= -0.268 (180deg=-1.43!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 20 SER OG : rot 170:sc= -0.787 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 138:sc= -0.315 (180deg=-1.45!) USER MOD Single : A 29 LYS NZ :NH3+ 167:sc=-0.00192 (180deg=-0.184) USER MOD Single : A 30 GLN : amide:sc= -0.504 K(o=-0.5,f=-0.0011) USER MOD Single : A 34 ASN : amide:sc= -1.26! K(o=-1.3!,f=-0.053) USER MOD Single : A 48 TYR OH : rot 130:sc= -0.31 USER MOD Single : A 49 ASN : amide:sc= -1.73 K(o=-1.7,f=-11!) USER MOD Single : A 58 LYS NZ :NH3+ -139:sc= 0.0234 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.761 -0.527 4.571 1.00 0.00 N ATOM 55 CA TRP A 4 1.368 -0.449 4.051 1.00 0.00 C ATOM 56 C TRP A 4 1.323 0.588 2.927 1.00 0.00 C ATOM 57 O TRP A 4 2.182 1.442 2.828 1.00 0.00 O ATOM 58 CB TRP A 4 0.420 -0.044 5.183 1.00 0.00 C ATOM 59 CG TRP A 4 0.505 -1.060 6.278 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.547 -1.190 7.134 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.460 -2.089 6.647 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.285 -2.234 8.005 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.062 -2.821 7.750 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.730 -2.461 6.140 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.647 -3.883 8.328 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.446 -3.528 6.723 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.906 -4.238 7.814 1.00 0.00 C ATOM 0 HA TRP A 4 1.055 -1.419 3.665 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.687 0.942 5.563 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.602 0.024 4.811 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.437 -0.579 7.137 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.919 -2.533 8.746 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.152 -1.925 5.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.228 -4.425 9.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.414 -3.802 6.331 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.459 -5.054 8.255 1.00 0.00 H new ATOM 78 N VAL A 5 0.338 0.510 2.068 1.00 0.00 N ATOM 79 CA VAL A 5 0.235 1.476 0.929 1.00 0.00 C ATOM 80 C VAL A 5 -1.190 2.031 0.854 1.00 0.00 C ATOM 81 O VAL A 5 -2.110 1.481 1.424 1.00 0.00 O ATOM 82 CB VAL A 5 0.565 0.743 -0.374 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.428 1.707 -1.551 1.00 0.00 C ATOM 84 CG2 VAL A 5 2.001 0.214 -0.314 1.00 0.00 C ATOM 0 H VAL A 5 -0.406 -0.187 2.107 1.00 0.00 H new ATOM 0 HA VAL A 5 0.934 2.299 1.079 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.125 -0.091 -0.505 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.663 1.185 -2.478 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.594 2.084 -1.596 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.117 2.541 -1.420 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.236 -0.308 -1.242 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.691 1.048 -0.182 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.100 -0.475 0.525 1.00 0.00 H new ATOM 94 N SER A 6 -1.373 3.125 0.155 1.00 0.00 N ATOM 95 CA SER A 6 -2.733 3.742 0.036 1.00 0.00 C ATOM 96 C SER A 6 -3.320 3.425 -1.360 1.00 0.00 C ATOM 97 O SER A 6 -2.571 3.221 -2.294 1.00 0.00 O ATOM 98 CB SER A 6 -2.589 5.259 0.200 1.00 0.00 C ATOM 99 OG SER A 6 -2.493 5.573 1.584 1.00 0.00 O ATOM 0 H SER A 6 -0.633 3.621 -0.342 1.00 0.00 H new ATOM 0 HA SER A 6 -3.399 3.343 0.801 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.702 5.611 -0.327 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.446 5.768 -0.242 1.00 0.00 H new ATOM 0 HG SER A 6 -3.295 5.255 2.048 1.00 0.00 H new ATOM 105 N PRO A 7 -4.638 3.394 -1.480 1.00 0.00 N ATOM 106 CA PRO A 7 -5.287 3.108 -2.779 1.00 0.00 C ATOM 107 C PRO A 7 -4.758 4.049 -3.877 1.00 0.00 C ATOM 108 O PRO A 7 -4.443 3.624 -4.970 1.00 0.00 O ATOM 109 CB PRO A 7 -6.800 3.337 -2.528 1.00 0.00 C ATOM 110 CG PRO A 7 -6.980 3.666 -1.017 1.00 0.00 C ATOM 111 CD PRO A 7 -5.582 3.630 -0.362 1.00 0.00 C ATOM 0 HA PRO A 7 -5.081 2.096 -3.126 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.171 4.155 -3.145 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.372 2.449 -2.798 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.437 4.647 -0.891 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.643 2.942 -0.544 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.362 4.567 0.149 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.516 2.838 0.384 1.00 0.00 H new ATOM 119 N LYS A 8 -4.679 5.322 -3.600 1.00 0.00 N ATOM 120 CA LYS A 8 -4.196 6.286 -4.634 1.00 0.00 C ATOM 121 C LYS A 8 -2.776 5.930 -5.083 1.00 0.00 C ATOM 122 O LYS A 8 -2.344 6.311 -6.153 1.00 0.00 O ATOM 123 CB LYS A 8 -4.208 7.703 -4.056 1.00 0.00 C ATOM 124 CG LYS A 8 -3.184 7.807 -2.924 1.00 0.00 C ATOM 125 CD LYS A 8 -3.395 9.118 -2.165 1.00 0.00 C ATOM 126 CE LYS A 8 -2.284 9.295 -1.128 1.00 0.00 C ATOM 127 NZ LYS A 8 -2.205 8.079 -0.272 1.00 0.00 N ATOM 0 H LYS A 8 -4.928 5.738 -2.703 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.859 6.232 -5.498 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.976 8.427 -4.837 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.203 7.945 -3.683 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.289 6.960 -2.245 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.173 7.767 -3.329 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.394 9.957 -2.861 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.368 9.113 -1.673 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.330 9.464 -1.627 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.482 10.173 -0.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.745 8.318 0.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.164 7.722 -0.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.651 7.347 -0.760 1.00 0.00 H new ATOM 141 N GLU A 9 -2.041 5.206 -4.283 1.00 0.00 N ATOM 142 CA GLU A 9 -0.649 4.838 -4.681 1.00 0.00 C ATOM 143 C GLU A 9 -0.677 3.577 -5.550 1.00 0.00 C ATOM 144 O GLU A 9 0.206 3.345 -6.351 1.00 0.00 O ATOM 145 CB GLU A 9 0.184 4.570 -3.425 1.00 0.00 C ATOM 146 CG GLU A 9 0.547 5.897 -2.755 1.00 0.00 C ATOM 147 CD GLU A 9 1.605 6.619 -3.590 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.720 6.127 -3.653 1.00 0.00 O ATOM 149 OE2 GLU A 9 1.283 7.653 -4.153 1.00 0.00 O ATOM 0 H GLU A 9 -2.341 4.854 -3.374 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.207 5.658 -5.247 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.377 3.943 -2.732 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.090 4.024 -3.687 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.341 6.521 -2.656 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.924 5.717 -1.748 1.00 0.00 H new ATOM 156 N LEU A 10 -1.683 2.760 -5.399 1.00 0.00 N ATOM 157 CA LEU A 10 -1.765 1.512 -6.215 1.00 0.00 C ATOM 158 C LEU A 10 -2.368 1.837 -7.585 1.00 0.00 C ATOM 159 O LEU A 10 -2.181 1.114 -8.543 1.00 0.00 O ATOM 160 CB LEU A 10 -2.660 0.500 -5.495 1.00 0.00 C ATOM 161 CG LEU A 10 -2.079 0.174 -4.111 1.00 0.00 C ATOM 162 CD1 LEU A 10 -3.129 -0.577 -3.288 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.822 -0.699 -4.250 1.00 0.00 C ATOM 0 H LEU A 10 -2.453 2.902 -4.746 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.767 1.094 -6.347 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.667 0.904 -5.390 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.742 -0.411 -6.088 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.808 1.105 -3.612 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.721 -0.811 -2.304 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.016 0.046 -3.174 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.398 -1.502 -3.798 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.422 -0.921 -3.261 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.080 -1.630 -4.755 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.071 -0.166 -4.833 1.00 0.00 H new ATOM 175 N ALA A 11 -3.098 2.914 -7.673 1.00 0.00 N ATOM 176 CA ALA A 11 -3.728 3.312 -8.969 1.00 0.00 C ATOM 177 C ALA A 11 -2.659 3.642 -10.027 1.00 0.00 C ATOM 178 O ALA A 11 -2.883 4.467 -10.890 1.00 0.00 O ATOM 179 CB ALA A 11 -4.609 4.543 -8.733 1.00 0.00 C ATOM 0 H ALA A 11 -3.289 3.545 -6.894 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.327 2.480 -9.339 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.074 4.843 -9.672 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.384 4.302 -8.005 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.997 5.361 -8.354 1.00 0.00 H new ATOM 185 N ASN A 12 -1.499 3.030 -9.972 1.00 0.00 N ATOM 186 CA ASN A 12 -0.442 3.352 -10.986 1.00 0.00 C ATOM 187 C ASN A 12 0.409 2.117 -11.301 1.00 0.00 C ATOM 188 O ASN A 12 1.182 2.121 -12.239 1.00 0.00 O ATOM 189 CB ASN A 12 0.460 4.456 -10.434 1.00 0.00 C ATOM 190 CG ASN A 12 -0.392 5.661 -10.032 1.00 0.00 C ATOM 191 OD1 ASN A 12 -0.768 6.460 -10.867 1.00 0.00 O ATOM 192 ND2 ASN A 12 -0.714 5.828 -8.778 1.00 0.00 N ATOM 0 H ASN A 12 -1.240 2.329 -9.278 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.928 3.681 -11.904 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.017 4.088 -9.572 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.193 4.750 -11.185 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.281 6.629 -8.499 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.399 5.158 -8.077 1.00 0.00 H new ATOM 199 N LEU A 13 0.285 1.056 -10.547 1.00 0.00 N ATOM 200 CA LEU A 13 1.105 -0.155 -10.852 1.00 0.00 C ATOM 201 C LEU A 13 0.450 -0.891 -12.041 1.00 0.00 C ATOM 202 O LEU A 13 -0.755 -0.857 -12.166 1.00 0.00 O ATOM 203 CB LEU A 13 1.142 -1.076 -9.624 1.00 0.00 C ATOM 204 CG LEU A 13 1.607 -0.296 -8.383 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.820 -1.269 -7.220 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.926 0.432 -8.679 1.00 0.00 C ATOM 0 H LEU A 13 -0.339 0.975 -9.744 1.00 0.00 H new ATOM 0 HA LEU A 13 2.126 0.131 -11.104 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.152 -1.497 -9.447 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.816 -1.913 -9.809 1.00 0.00 H new ATOM 0 HG LEU A 13 0.844 0.437 -8.120 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.150 -0.717 -6.340 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.884 -1.781 -6.998 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.578 -2.002 -7.494 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.245 0.981 -7.793 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.691 -0.296 -8.950 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.780 1.129 -9.504 1.00 0.00 H new ATOM 218 N PRO A 14 1.237 -1.529 -12.893 1.00 0.00 N ATOM 219 CA PRO A 14 0.676 -2.243 -14.062 1.00 0.00 C ATOM 220 C PRO A 14 -0.326 -3.322 -13.618 1.00 0.00 C ATOM 221 O PRO A 14 -1.500 -3.255 -13.923 1.00 0.00 O ATOM 222 CB PRO A 14 1.901 -2.875 -14.770 1.00 0.00 C ATOM 223 CG PRO A 14 3.153 -2.566 -13.900 1.00 0.00 C ATOM 224 CD PRO A 14 2.712 -1.597 -12.781 1.00 0.00 C ATOM 0 HA PRO A 14 0.124 -1.575 -14.724 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.767 -3.951 -14.881 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.019 -2.463 -15.772 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.560 -3.483 -13.475 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.941 -2.119 -14.506 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.017 -1.962 -11.800 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.163 -0.613 -12.910 1.00 0.00 H new ATOM 232 N GLY A 15 0.140 -4.321 -12.920 1.00 0.00 N ATOM 233 CA GLY A 15 -0.765 -5.422 -12.468 1.00 0.00 C ATOM 234 C GLY A 15 -2.084 -4.848 -11.942 1.00 0.00 C ATOM 235 O GLY A 15 -3.139 -5.419 -12.133 1.00 0.00 O ATOM 0 H GLY A 15 1.115 -4.425 -12.640 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.962 -6.102 -13.296 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.277 -6.004 -11.686 1.00 0.00 H new ATOM 239 N LEU A 16 -2.032 -3.726 -11.277 1.00 0.00 N ATOM 240 CA LEU A 16 -3.281 -3.111 -10.729 1.00 0.00 C ATOM 241 C LEU A 16 -3.795 -2.049 -11.723 1.00 0.00 C ATOM 242 O LEU A 16 -3.004 -1.454 -12.424 1.00 0.00 O ATOM 243 CB LEU A 16 -2.940 -2.448 -9.389 1.00 0.00 C ATOM 244 CG LEU A 16 -2.049 -3.386 -8.571 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.819 -2.786 -7.185 1.00 0.00 C ATOM 246 CD2 LEU A 16 -2.733 -4.751 -8.427 1.00 0.00 C ATOM 0 H LEU A 16 -1.176 -3.205 -11.087 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.052 -3.867 -10.583 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.430 -1.500 -9.559 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.854 -2.224 -8.838 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.093 -3.512 -9.079 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.185 -3.453 -6.601 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.332 -1.816 -7.285 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.776 -2.661 -6.679 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.097 -5.417 -7.844 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.690 -4.627 -7.919 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.899 -5.181 -9.415 1.00 0.00 H new ATOM 258 N PRO A 17 -5.098 -1.820 -11.773 1.00 0.00 N ATOM 259 CA PRO A 17 -5.655 -0.812 -12.697 1.00 0.00 C ATOM 260 C PRO A 17 -4.948 0.537 -12.492 1.00 0.00 C ATOM 261 O PRO A 17 -4.110 0.686 -11.624 1.00 0.00 O ATOM 262 CB PRO A 17 -7.160 -0.730 -12.342 1.00 0.00 C ATOM 263 CG PRO A 17 -7.433 -1.778 -11.224 1.00 0.00 C ATOM 264 CD PRO A 17 -6.106 -2.518 -10.943 1.00 0.00 C ATOM 0 HA PRO A 17 -5.512 -1.075 -13.745 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.420 0.272 -12.000 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.773 -0.936 -13.219 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.797 -1.288 -10.321 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.204 -2.481 -11.538 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.846 -2.475 -9.885 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.177 -3.572 -11.211 1.00 0.00 H new ATOM 272 N LYS A 18 -5.284 1.517 -13.289 1.00 0.00 N ATOM 273 CA LYS A 18 -4.640 2.858 -13.157 1.00 0.00 C ATOM 274 C LYS A 18 -5.512 3.762 -12.289 1.00 0.00 C ATOM 275 O LYS A 18 -5.090 4.816 -11.856 1.00 0.00 O ATOM 276 CB LYS A 18 -4.491 3.481 -14.543 1.00 0.00 C ATOM 277 CG LYS A 18 -3.637 2.557 -15.431 1.00 0.00 C ATOM 278 CD LYS A 18 -2.956 3.370 -16.545 1.00 0.00 C ATOM 279 CE LYS A 18 -1.633 3.961 -16.039 1.00 0.00 C ATOM 280 NZ LYS A 18 -0.740 2.859 -15.581 1.00 0.00 N ATOM 0 H LYS A 18 -5.981 1.446 -14.030 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.660 2.747 -12.694 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.472 3.631 -14.993 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.023 4.462 -14.464 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.883 2.054 -14.825 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.264 1.781 -15.869 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.770 2.732 -17.409 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.617 4.171 -16.876 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.149 4.530 -16.833 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.822 4.655 -15.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.213 2.999 -15.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.691 2.861 -14.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.118 1.947 -15.908 1.00 0.00 H new ATOM 294 N THR A 19 -6.731 3.357 -12.041 1.00 0.00 N ATOM 295 CA THR A 19 -7.656 4.181 -11.203 1.00 0.00 C ATOM 296 C THR A 19 -7.808 3.531 -9.829 1.00 0.00 C ATOM 297 O THR A 19 -8.060 2.348 -9.715 1.00 0.00 O ATOM 298 CB THR A 19 -9.022 4.248 -11.888 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.743 3.052 -11.621 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.825 4.403 -13.396 1.00 0.00 C ATOM 0 H THR A 19 -7.129 2.484 -12.386 1.00 0.00 H new ATOM 0 HA THR A 19 -7.253 5.187 -11.086 1.00 0.00 H new ATOM 0 HB THR A 19 -9.583 5.101 -11.506 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.619 3.094 -12.058 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.797 4.451 -13.887 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.271 5.319 -13.598 1.00 0.00 H new ATOM 0 HG23 THR A 19 -8.267 3.549 -13.780 1.00 0.00 H new ATOM 308 N SER A 20 -7.656 4.295 -8.784 1.00 0.00 N ATOM 309 CA SER A 20 -7.789 3.721 -7.418 1.00 0.00 C ATOM 310 C SER A 20 -9.124 2.981 -7.303 1.00 0.00 C ATOM 311 O SER A 20 -9.258 2.033 -6.553 1.00 0.00 O ATOM 312 CB SER A 20 -7.734 4.853 -6.389 1.00 0.00 C ATOM 313 OG SER A 20 -6.762 5.807 -6.794 1.00 0.00 O ATOM 0 H SER A 20 -7.445 5.292 -8.818 1.00 0.00 H new ATOM 0 HA SER A 20 -6.975 3.021 -7.232 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.711 5.327 -6.300 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.482 4.455 -5.406 1.00 0.00 H new ATOM 0 HG SER A 20 -6.834 6.607 -6.232 1.00 0.00 H new ATOM 319 N ALA A 21 -10.113 3.407 -8.037 1.00 0.00 N ATOM 320 CA ALA A 21 -11.440 2.732 -7.969 1.00 0.00 C ATOM 321 C ALA A 21 -11.283 1.248 -8.297 1.00 0.00 C ATOM 322 O ALA A 21 -11.671 0.386 -7.534 1.00 0.00 O ATOM 323 CB ALA A 21 -12.393 3.379 -8.977 1.00 0.00 C ATOM 0 H ALA A 21 -10.060 4.195 -8.683 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.846 2.837 -6.963 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.364 2.886 -8.928 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.511 4.436 -8.740 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.984 3.276 -9.982 1.00 0.00 H new ATOM 329 N GLY A 22 -10.723 0.945 -9.432 1.00 0.00 N ATOM 330 CA GLY A 22 -10.543 -0.482 -9.824 1.00 0.00 C ATOM 331 C GLY A 22 -9.821 -1.241 -8.709 1.00 0.00 C ATOM 332 O GLY A 22 -10.101 -2.394 -8.451 1.00 0.00 O ATOM 0 H GLY A 22 -10.380 1.626 -10.110 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.513 -0.940 -10.019 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.970 -0.545 -10.749 1.00 0.00 H new ATOM 336 N VAL A 23 -8.888 -0.611 -8.050 1.00 0.00 N ATOM 337 CA VAL A 23 -8.152 -1.310 -6.960 1.00 0.00 C ATOM 338 C VAL A 23 -9.116 -1.644 -5.821 1.00 0.00 C ATOM 339 O VAL A 23 -9.381 -2.796 -5.538 1.00 0.00 O ATOM 340 CB VAL A 23 -7.037 -0.408 -6.431 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.274 -1.139 -5.325 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.077 -0.063 -7.571 1.00 0.00 C ATOM 0 H VAL A 23 -8.604 0.354 -8.218 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.720 -2.230 -7.353 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.469 0.509 -6.030 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.478 -0.497 -4.947 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.958 -1.386 -4.513 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.841 -2.055 -5.726 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.282 0.580 -7.195 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.644 -0.979 -7.972 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.621 0.456 -8.360 1.00 0.00 H new ATOM 352 N ILE A 24 -9.644 -0.648 -5.162 1.00 0.00 N ATOM 353 CA ILE A 24 -10.588 -0.917 -4.041 1.00 0.00 C ATOM 354 C ILE A 24 -11.645 -1.925 -4.503 1.00 0.00 C ATOM 355 O ILE A 24 -11.993 -2.843 -3.789 1.00 0.00 O ATOM 356 CB ILE A 24 -11.255 0.392 -3.609 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.161 1.433 -3.328 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.080 0.152 -2.338 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.762 2.661 -2.640 1.00 0.00 C ATOM 0 H ILE A 24 -9.463 0.338 -5.351 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.046 -1.332 -3.191 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.915 0.753 -4.398 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.387 0.996 -2.697 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.682 1.728 -4.261 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.555 1.084 -2.031 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -12.846 -0.597 -2.538 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.426 -0.202 -1.541 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.976 3.391 -2.447 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.519 3.106 -3.286 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.220 2.362 -1.697 1.00 0.00 H new ATOM 371 N TYR A 25 -12.148 -1.771 -5.698 1.00 0.00 N ATOM 372 CA TYR A 25 -13.168 -2.733 -6.201 1.00 0.00 C ATOM 373 C TYR A 25 -12.543 -4.130 -6.262 1.00 0.00 C ATOM 374 O TYR A 25 -13.105 -5.098 -5.787 1.00 0.00 O ATOM 375 CB TYR A 25 -13.630 -2.306 -7.600 1.00 0.00 C ATOM 376 CG TYR A 25 -14.453 -3.410 -8.229 1.00 0.00 C ATOM 377 CD1 TYR A 25 -15.751 -3.678 -7.756 1.00 0.00 C ATOM 378 CD2 TYR A 25 -13.918 -4.175 -9.285 1.00 0.00 C ATOM 379 CE1 TYR A 25 -16.515 -4.710 -8.337 1.00 0.00 C ATOM 380 CE2 TYR A 25 -14.680 -5.205 -9.867 1.00 0.00 C ATOM 381 CZ TYR A 25 -15.979 -5.473 -9.393 1.00 0.00 C ATOM 382 OH TYR A 25 -16.726 -6.484 -9.961 1.00 0.00 O ATOM 0 H TYR A 25 -11.897 -1.023 -6.345 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.029 -2.746 -5.533 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.221 -1.392 -7.535 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.766 -2.083 -8.226 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.162 -3.092 -6.947 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.922 -3.970 -9.648 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -17.511 -4.916 -7.973 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.269 -5.790 -10.677 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.209 -6.910 -10.676 1.00 0.00 H new ATOM 392 N VAL A 26 -11.385 -4.238 -6.848 1.00 0.00 N ATOM 393 CA VAL A 26 -10.714 -5.564 -6.950 1.00 0.00 C ATOM 394 C VAL A 26 -10.345 -6.060 -5.548 1.00 0.00 C ATOM 395 O VAL A 26 -10.171 -7.240 -5.323 1.00 0.00 O ATOM 396 CB VAL A 26 -9.449 -5.424 -7.809 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.593 -6.690 -7.697 1.00 0.00 C ATOM 398 CG2 VAL A 26 -9.851 -5.216 -9.273 1.00 0.00 C ATOM 0 H VAL A 26 -10.871 -3.461 -7.263 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.387 -6.285 -7.415 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.872 -4.569 -7.456 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.699 -6.580 -8.310 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.304 -6.843 -6.657 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.167 -7.549 -8.044 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.955 -5.116 -9.886 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.432 -6.072 -9.616 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.453 -4.311 -9.360 1.00 0.00 H new ATOM 408 N ALA A 27 -10.225 -5.168 -4.602 1.00 0.00 N ATOM 409 CA ALA A 27 -9.869 -5.598 -3.219 1.00 0.00 C ATOM 410 C ALA A 27 -10.799 -6.730 -2.784 1.00 0.00 C ATOM 411 O ALA A 27 -10.406 -7.628 -2.068 1.00 0.00 O ATOM 412 CB ALA A 27 -10.018 -4.417 -2.258 1.00 0.00 C ATOM 0 H ALA A 27 -10.357 -4.164 -4.726 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.837 -5.947 -3.203 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.757 -4.734 -1.248 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.354 -3.610 -2.568 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.049 -4.064 -2.272 1.00 0.00 H new ATOM 418 N LYS A 28 -12.032 -6.699 -3.210 1.00 0.00 N ATOM 419 CA LYS A 28 -12.982 -7.778 -2.819 1.00 0.00 C ATOM 420 C LYS A 28 -12.583 -9.070 -3.545 1.00 0.00 C ATOM 421 O LYS A 28 -12.824 -10.161 -3.068 1.00 0.00 O ATOM 422 CB LYS A 28 -14.420 -7.364 -3.212 1.00 0.00 C ATOM 423 CG LYS A 28 -15.155 -6.728 -2.016 1.00 0.00 C ATOM 424 CD LYS A 28 -14.508 -5.383 -1.630 1.00 0.00 C ATOM 425 CE LYS A 28 -15.067 -4.252 -2.503 1.00 0.00 C ATOM 426 NZ LYS A 28 -16.549 -4.194 -2.357 1.00 0.00 N ATOM 0 H LYS A 28 -12.422 -5.974 -3.812 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.947 -7.941 -1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.386 -6.657 -4.041 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.972 -8.237 -3.561 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.204 -6.573 -2.268 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.129 -7.407 -1.164 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.699 -5.168 -0.579 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.426 -5.444 -1.751 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.625 -3.300 -2.209 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.800 -4.419 -3.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -16.852 -3.202 -2.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.997 -4.636 -3.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.833 -4.704 -1.496 1.00 0.00 H new ATOM 440 N LYS A 29 -11.974 -8.951 -4.693 1.00 0.00 N ATOM 441 CA LYS A 29 -11.559 -10.167 -5.447 1.00 0.00 C ATOM 442 C LYS A 29 -10.503 -10.928 -4.637 1.00 0.00 C ATOM 443 O LYS A 29 -10.081 -12.008 -5.002 1.00 0.00 O ATOM 444 CB LYS A 29 -10.977 -9.743 -6.809 1.00 0.00 C ATOM 445 CG LYS A 29 -11.109 -10.890 -7.831 1.00 0.00 C ATOM 446 CD LYS A 29 -12.495 -10.862 -8.489 1.00 0.00 C ATOM 447 CE LYS A 29 -12.549 -11.910 -9.604 1.00 0.00 C ATOM 448 NZ LYS A 29 -12.505 -13.274 -9.006 1.00 0.00 N ATOM 0 H LYS A 29 -11.746 -8.064 -5.141 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.419 -10.816 -5.611 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.499 -8.859 -7.175 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.928 -9.469 -6.694 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.335 -10.797 -8.593 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.954 -11.848 -7.334 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.267 -11.065 -7.746 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.697 -9.871 -8.896 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.460 -11.787 -10.189 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.711 -11.773 -10.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.761 -13.978 -9.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.545 -13.469 -8.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.179 -13.328 -8.216 1.00 0.00 H new ATOM 462 N GLN A 30 -10.077 -10.369 -3.535 1.00 0.00 N ATOM 463 CA GLN A 30 -9.052 -11.047 -2.686 1.00 0.00 C ATOM 464 C GLN A 30 -9.254 -10.618 -1.232 1.00 0.00 C ATOM 465 O GLN A 30 -9.526 -11.427 -0.368 1.00 0.00 O ATOM 466 CB GLN A 30 -7.651 -10.643 -3.153 1.00 0.00 C ATOM 467 CG GLN A 30 -7.396 -11.209 -4.551 1.00 0.00 C ATOM 468 CD GLN A 30 -5.909 -11.085 -4.889 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.129 -11.965 -4.580 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.481 -10.025 -5.513 1.00 0.00 N ATOM 0 H GLN A 30 -10.397 -9.466 -3.184 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.157 -12.129 -2.770 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.560 -9.557 -3.167 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.902 -11.017 -2.455 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.703 -12.254 -4.593 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.993 -10.671 -5.287 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.135 -9.287 -5.772 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.491 -9.933 -5.743 1.00 0.00 H new ATOM 479 N GLY A 31 -9.138 -9.344 -0.958 1.00 0.00 N ATOM 480 CA GLY A 31 -9.342 -8.846 0.437 1.00 0.00 C ATOM 481 C GLY A 31 -7.996 -8.680 1.145 1.00 0.00 C ATOM 482 O GLY A 31 -7.829 -9.100 2.273 1.00 0.00 O ATOM 0 H GLY A 31 -8.910 -8.624 -1.643 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.869 -7.892 0.416 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.968 -9.545 0.992 1.00 0.00 H new ATOM 486 N TRP A 32 -7.036 -8.064 0.509 1.00 0.00 N ATOM 487 CA TRP A 32 -5.719 -7.874 1.180 1.00 0.00 C ATOM 488 C TRP A 32 -5.945 -7.229 2.549 1.00 0.00 C ATOM 489 O TRP A 32 -6.705 -6.290 2.681 1.00 0.00 O ATOM 490 CB TRP A 32 -4.823 -6.955 0.345 1.00 0.00 C ATOM 491 CG TRP A 32 -4.788 -7.411 -1.077 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.413 -8.643 -1.492 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.077 -6.643 -2.282 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.484 -8.693 -2.874 1.00 0.00 N ATOM 495 CE2 TRP A 32 -4.881 -7.485 -3.409 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.496 -5.311 -2.504 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.093 -7.019 -4.716 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.705 -4.838 -3.817 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.505 -5.691 -4.920 1.00 0.00 C ATOM 0 H TRP A 32 -7.105 -7.688 -0.437 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.235 -8.844 1.289 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -5.194 -5.931 0.396 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.814 -6.949 0.756 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.108 -9.456 -0.850 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.269 -9.522 -3.429 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.657 -4.652 -1.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -4.941 -7.677 -5.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -6.020 -3.817 -3.977 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.668 -5.324 -5.923 1.00 0.00 H new ATOM 510 N GLN A 33 -5.289 -7.713 3.568 1.00 0.00 N ATOM 511 CA GLN A 33 -5.469 -7.107 4.922 1.00 0.00 C ATOM 512 C GLN A 33 -5.318 -5.585 4.805 1.00 0.00 C ATOM 513 O GLN A 33 -4.241 -5.079 4.562 1.00 0.00 O ATOM 514 CB GLN A 33 -4.409 -7.671 5.904 1.00 0.00 C ATOM 515 CG GLN A 33 -3.218 -8.254 5.130 1.00 0.00 C ATOM 516 CD GLN A 33 -3.535 -9.685 4.682 1.00 0.00 C ATOM 517 OE1 GLN A 33 -4.672 -10.010 4.403 1.00 0.00 O ATOM 518 NE2 GLN A 33 -2.570 -10.561 4.602 1.00 0.00 N ATOM 0 H GLN A 33 -4.639 -8.498 3.524 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.460 -7.352 5.305 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.065 -6.881 6.571 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.858 -8.443 6.529 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -2.998 -7.632 4.262 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.328 -8.250 5.759 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.615 -10.290 4.836 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -2.771 -11.516 4.306 1.00 0.00 H new ATOM 527 N ASN A 34 -6.393 -4.854 4.974 1.00 0.00 N ATOM 528 CA ASN A 34 -6.327 -3.362 4.876 1.00 0.00 C ATOM 529 C ASN A 34 -6.424 -2.754 6.277 1.00 0.00 C ATOM 530 O ASN A 34 -7.358 -3.011 7.012 1.00 0.00 O ATOM 531 CB ASN A 34 -7.496 -2.859 4.024 1.00 0.00 C ATOM 532 CG ASN A 34 -8.783 -3.566 4.454 1.00 0.00 C ATOM 533 OD1 ASN A 34 -9.582 -3.011 5.180 1.00 0.00 O ATOM 534 ND2 ASN A 34 -9.017 -4.779 4.032 1.00 0.00 N ATOM 0 H ASN A 34 -7.319 -5.229 5.177 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.384 -3.068 4.416 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.605 -1.781 4.138 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.299 -3.049 2.969 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.871 -5.261 4.312 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.345 -5.245 3.422 1.00 0.00 H new ATOM 541 N ARG A 35 -5.465 -1.952 6.655 1.00 0.00 N ATOM 542 CA ARG A 35 -5.499 -1.329 8.012 1.00 0.00 C ATOM 543 C ARG A 35 -6.323 -0.036 7.964 1.00 0.00 C ATOM 544 O ARG A 35 -5.952 0.923 7.318 1.00 0.00 O ATOM 545 CB ARG A 35 -4.066 -1.010 8.457 1.00 0.00 C ATOM 546 CG ARG A 35 -4.067 -0.358 9.850 1.00 0.00 C ATOM 547 CD ARG A 35 -4.708 -1.299 10.881 1.00 0.00 C ATOM 548 NE ARG A 35 -4.178 -0.979 12.235 1.00 0.00 N ATOM 549 CZ ARG A 35 -4.784 -1.434 13.298 1.00 0.00 C ATOM 550 NH1 ARG A 35 -5.856 -2.167 13.174 1.00 0.00 N ATOM 551 NH2 ARG A 35 -4.317 -1.155 14.485 1.00 0.00 N ATOM 0 H ARG A 35 -4.659 -1.701 6.083 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.957 -2.020 8.720 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.473 -1.924 8.477 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.595 -0.341 7.736 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.046 -0.122 10.149 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.615 0.584 9.817 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.792 -1.188 10.867 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.490 -2.337 10.628 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.341 -0.404 12.332 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.221 -2.385 12.247 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.330 -2.523 14.004 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.479 -0.582 14.582 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.790 -1.510 15.316 1.00 0.00 H new ATOM 723 N GLU A 47 -6.177 1.290 4.013 1.00 0.00 N ATOM 724 CA GLU A 47 -4.774 1.104 3.544 1.00 0.00 C ATOM 725 C GLU A 47 -4.616 -0.329 3.027 1.00 0.00 C ATOM 726 O GLU A 47 -5.529 -1.125 3.111 1.00 0.00 O ATOM 727 CB GLU A 47 -3.816 1.328 4.716 1.00 0.00 C ATOM 728 CG GLU A 47 -3.720 2.825 5.024 1.00 0.00 C ATOM 729 CD GLU A 47 -2.970 3.534 3.896 1.00 0.00 C ATOM 730 OE1 GLU A 47 -1.751 3.509 3.913 1.00 0.00 O ATOM 731 OE2 GLU A 47 -3.630 4.091 3.034 1.00 0.00 O ATOM 0 HA GLU A 47 -4.547 1.815 2.749 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.168 0.788 5.595 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.830 0.933 4.473 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.718 3.249 5.133 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.203 2.979 5.971 1.00 0.00 H new ATOM 738 N TYR A 48 -3.467 -0.665 2.494 1.00 0.00 N ATOM 739 CA TYR A 48 -3.246 -2.054 1.974 1.00 0.00 C ATOM 740 C TYR A 48 -1.871 -2.554 2.416 1.00 0.00 C ATOM 741 O TYR A 48 -0.883 -1.860 2.305 1.00 0.00 O ATOM 742 CB TYR A 48 -3.317 -2.041 0.447 1.00 0.00 C ATOM 743 CG TYR A 48 -4.717 -1.676 0.018 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.746 -2.635 0.085 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.996 -0.376 -0.445 1.00 0.00 C ATOM 746 CE1 TYR A 48 -7.053 -2.295 -0.312 1.00 0.00 C ATOM 747 CE2 TYR A 48 -6.302 -0.036 -0.841 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.332 -0.994 -0.775 1.00 0.00 C ATOM 749 OH TYR A 48 -8.613 -0.661 -1.164 1.00 0.00 O ATOM 0 H TYR A 48 -2.669 -0.037 2.396 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.016 -2.717 2.370 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.602 -1.324 0.044 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -3.046 -3.019 0.050 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.532 -3.632 0.441 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -4.207 0.360 -0.496 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.842 -3.031 -0.262 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.515 0.961 -1.196 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.883 0.171 -0.723 1.00 0.00 H new ATOM 759 N ASN A 49 -1.793 -3.758 2.911 1.00 0.00 N ATOM 760 CA ASN A 49 -0.474 -4.291 3.349 1.00 0.00 C ATOM 761 C ASN A 49 0.335 -4.697 2.113 1.00 0.00 C ATOM 762 O ASN A 49 -0.059 -5.564 1.356 1.00 0.00 O ATOM 763 CB ASN A 49 -0.690 -5.503 4.255 1.00 0.00 C ATOM 764 CG ASN A 49 0.657 -6.152 4.576 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.695 -5.614 4.248 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.683 -7.292 5.210 1.00 0.00 N ATOM 0 H ASN A 49 -2.582 -4.393 3.031 1.00 0.00 H new ATOM 0 HA ASN A 49 0.071 -3.527 3.904 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.186 -5.197 5.176 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.344 -6.224 3.765 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.576 -7.733 5.431 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.190 -7.743 5.485 1.00 0.00 H new ATOM 773 N ALA A 50 1.455 -4.064 1.897 1.00 0.00 N ATOM 774 CA ALA A 50 2.291 -4.391 0.704 1.00 0.00 C ATOM 775 C ALA A 50 2.646 -5.877 0.704 1.00 0.00 C ATOM 776 O ALA A 50 2.846 -6.476 -0.334 1.00 0.00 O ATOM 777 CB ALA A 50 3.578 -3.563 0.743 1.00 0.00 C ATOM 0 H ALA A 50 1.830 -3.330 2.498 1.00 0.00 H new ATOM 0 HA ALA A 50 1.728 -4.158 -0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.190 -3.800 -0.127 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.328 -2.502 0.733 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.133 -3.796 1.651 1.00 0.00 H new ATOM 783 N ASN A 51 2.731 -6.474 1.856 1.00 0.00 N ATOM 784 CA ASN A 51 3.081 -7.919 1.924 1.00 0.00 C ATOM 785 C ASN A 51 1.906 -8.753 1.390 1.00 0.00 C ATOM 786 O ASN A 51 2.072 -9.890 0.995 1.00 0.00 O ATOM 787 CB ASN A 51 3.395 -8.282 3.390 1.00 0.00 C ATOM 788 CG ASN A 51 3.154 -9.774 3.644 1.00 0.00 C ATOM 789 OD1 ASN A 51 4.087 -10.542 3.774 1.00 0.00 O ATOM 790 ND2 ASN A 51 1.929 -10.211 3.720 1.00 0.00 N ATOM 0 H ASN A 51 2.573 -6.023 2.757 1.00 0.00 H new ATOM 0 HA ASN A 51 3.957 -8.131 1.311 1.00 0.00 H new ATOM 0 HB2 ASN A 51 4.431 -8.032 3.617 1.00 0.00 H new ATOM 0 HB3 ASN A 51 2.770 -7.689 4.058 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.750 -11.201 3.889 1.00 0.00 H new ATOM 0 HD22 ASN A 51 1.149 -9.563 3.610 1.00 0.00 H new ATOM 797 N SER A 52 0.720 -8.203 1.381 1.00 0.00 N ATOM 798 CA SER A 52 -0.461 -8.970 0.880 1.00 0.00 C ATOM 799 C SER A 52 -0.653 -8.725 -0.621 1.00 0.00 C ATOM 800 O SER A 52 -1.389 -9.429 -1.281 1.00 0.00 O ATOM 801 CB SER A 52 -1.707 -8.521 1.637 1.00 0.00 C ATOM 802 OG SER A 52 -1.656 -9.032 2.961 1.00 0.00 O ATOM 0 H SER A 52 0.517 -7.255 1.699 1.00 0.00 H new ATOM 0 HA SER A 52 -0.294 -10.035 1.043 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.764 -7.433 1.656 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.604 -8.878 1.130 1.00 0.00 H new ATOM 0 HG SER A 52 -1.067 -8.470 3.506 1.00 0.00 H new ATOM 808 N LEU A 53 0.001 -7.734 -1.169 1.00 0.00 N ATOM 809 CA LEU A 53 -0.156 -7.461 -2.628 1.00 0.00 C ATOM 810 C LEU A 53 0.464 -8.626 -3.426 1.00 0.00 C ATOM 811 O LEU A 53 1.415 -9.225 -2.963 1.00 0.00 O ATOM 812 CB LEU A 53 0.577 -6.159 -2.982 1.00 0.00 C ATOM 813 CG LEU A 53 -0.107 -4.955 -2.314 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.698 -3.686 -2.625 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.547 -4.792 -2.845 1.00 0.00 C ATOM 0 H LEU A 53 0.633 -7.106 -0.673 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.213 -7.364 -2.874 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.616 -6.220 -2.658 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.588 -6.024 -4.064 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.147 -5.119 -1.237 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.219 -2.827 -2.155 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.711 -3.794 -2.238 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.736 -3.534 -3.704 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.018 -3.936 -2.363 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.521 -4.633 -3.923 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.120 -5.693 -2.625 1.00 0.00 H new ATOM 827 N PRO A 54 -0.066 -8.925 -4.602 1.00 0.00 N ATOM 828 CA PRO A 54 0.482 -10.020 -5.426 1.00 0.00 C ATOM 829 C PRO A 54 1.981 -9.791 -5.661 1.00 0.00 C ATOM 830 O PRO A 54 2.607 -8.990 -4.998 1.00 0.00 O ATOM 831 CB PRO A 54 -0.317 -9.967 -6.751 1.00 0.00 C ATOM 832 CG PRO A 54 -1.342 -8.801 -6.631 1.00 0.00 C ATOM 833 CD PRO A 54 -1.223 -8.223 -5.203 1.00 0.00 C ATOM 0 HA PRO A 54 0.388 -10.996 -4.951 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.352 -9.804 -7.596 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.830 -10.912 -6.928 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -1.136 -8.031 -7.375 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.354 -9.160 -6.816 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -1.063 -7.145 -5.225 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -2.133 -8.398 -4.629 1.00 0.00 H new ATOM 841 N VAL A 55 2.558 -10.488 -6.601 1.00 0.00 N ATOM 842 CA VAL A 55 4.014 -10.313 -6.881 1.00 0.00 C ATOM 843 C VAL A 55 4.212 -9.204 -7.917 1.00 0.00 C ATOM 844 O VAL A 55 5.152 -8.437 -7.847 1.00 0.00 O ATOM 845 CB VAL A 55 4.580 -11.620 -7.435 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.100 -11.510 -7.555 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.226 -12.770 -6.488 1.00 0.00 C ATOM 0 H VAL A 55 2.084 -11.173 -7.189 1.00 0.00 H new ATOM 0 HA VAL A 55 4.529 -10.045 -5.959 1.00 0.00 H new ATOM 0 HB VAL A 55 4.152 -11.812 -8.419 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.502 -12.443 -7.950 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.354 -10.691 -8.229 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.530 -11.317 -6.572 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.629 -13.703 -6.882 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.654 -12.576 -5.504 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.142 -12.850 -6.402 1.00 0.00 H new ATOM 857 N GLU A 56 3.339 -9.123 -8.882 1.00 0.00 N ATOM 858 CA GLU A 56 3.480 -8.073 -9.931 1.00 0.00 C ATOM 859 C GLU A 56 3.430 -6.680 -9.297 1.00 0.00 C ATOM 860 O GLU A 56 4.128 -5.776 -9.713 1.00 0.00 O ATOM 861 CB GLU A 56 2.338 -8.209 -10.941 1.00 0.00 C ATOM 862 CG GLU A 56 2.310 -9.637 -11.490 1.00 0.00 C ATOM 863 CD GLU A 56 1.117 -9.798 -12.434 1.00 0.00 C ATOM 864 OE1 GLU A 56 1.171 -9.250 -13.524 1.00 0.00 O ATOM 865 OE2 GLU A 56 0.170 -10.464 -12.052 1.00 0.00 O ATOM 0 H GLU A 56 2.533 -9.739 -8.990 1.00 0.00 H new ATOM 0 HA GLU A 56 4.439 -8.201 -10.434 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.387 -7.972 -10.464 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.472 -7.497 -11.756 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.238 -9.852 -12.020 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.238 -10.352 -10.670 1.00 0.00 H new ATOM 872 N ALA A 57 2.609 -6.492 -8.298 1.00 0.00 N ATOM 873 CA ALA A 57 2.522 -5.146 -7.659 1.00 0.00 C ATOM 874 C ALA A 57 3.691 -4.958 -6.692 1.00 0.00 C ATOM 875 O ALA A 57 4.173 -3.861 -6.501 1.00 0.00 O ATOM 876 CB ALA A 57 1.200 -5.020 -6.901 1.00 0.00 C ATOM 0 H ALA A 57 1.999 -7.206 -7.899 1.00 0.00 H new ATOM 0 HA ALA A 57 2.568 -4.378 -8.431 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.140 -4.036 -6.436 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.369 -5.144 -7.595 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.147 -5.789 -6.131 1.00 0.00 H new ATOM 882 N LYS A 58 4.157 -6.013 -6.081 1.00 0.00 N ATOM 883 CA LYS A 58 5.301 -5.874 -5.135 1.00 0.00 C ATOM 884 C LYS A 58 6.513 -5.328 -5.898 1.00 0.00 C ATOM 885 O LYS A 58 6.952 -4.218 -5.673 1.00 0.00 O ATOM 886 CB LYS A 58 5.637 -7.246 -4.532 1.00 0.00 C ATOM 887 CG LYS A 58 4.778 -7.479 -3.285 1.00 0.00 C ATOM 888 CD LYS A 58 5.178 -8.791 -2.609 1.00 0.00 C ATOM 889 CE LYS A 58 4.713 -8.752 -1.157 1.00 0.00 C ATOM 890 NZ LYS A 58 4.973 -10.068 -0.508 1.00 0.00 N ATOM 0 H LYS A 58 3.797 -6.961 -6.195 1.00 0.00 H new ATOM 0 HA LYS A 58 5.037 -5.188 -4.330 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.454 -8.032 -5.265 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.695 -7.292 -4.272 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.902 -6.650 -2.589 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.724 -7.509 -3.561 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.727 -9.637 -3.128 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.258 -8.927 -2.657 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.236 -7.961 -0.619 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.649 -8.518 -1.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.165 -10.324 0.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.103 -10.796 -1.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.832 -10.004 0.074 1.00 0.00 H new ATOM 904 N ALA A 59 7.054 -6.104 -6.800 1.00 0.00 N ATOM 905 CA ALA A 59 8.237 -5.635 -7.578 1.00 0.00 C ATOM 906 C ALA A 59 7.988 -4.212 -8.081 1.00 0.00 C ATOM 907 O ALA A 59 8.857 -3.363 -8.026 1.00 0.00 O ATOM 908 CB ALA A 59 8.463 -6.565 -8.772 1.00 0.00 C ATOM 0 H ALA A 59 6.727 -7.042 -7.031 1.00 0.00 H new ATOM 0 HA ALA A 59 9.119 -5.644 -6.937 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.327 -6.223 -9.341 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.642 -7.579 -8.415 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.581 -6.556 -9.412 1.00 0.00 H new ATOM 914 N ALA A 60 6.808 -3.942 -8.567 1.00 0.00 N ATOM 915 CA ALA A 60 6.508 -2.572 -9.065 1.00 0.00 C ATOM 916 C ALA A 60 6.516 -1.593 -7.889 1.00 0.00 C ATOM 917 O ALA A 60 6.958 -0.468 -8.006 1.00 0.00 O ATOM 918 CB ALA A 60 5.132 -2.563 -9.737 1.00 0.00 C ATOM 0 H ALA A 60 6.041 -4.610 -8.640 1.00 0.00 H new ATOM 0 HA ALA A 60 7.264 -2.272 -9.791 1.00 0.00 H new ATOM 0 HB1 ALA A 60 4.912 -1.560 -10.102 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.131 -3.262 -10.574 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.372 -2.861 -9.014 1.00 0.00 H new ATOM 924 N LEU A 61 6.030 -2.016 -6.755 1.00 0.00 N ATOM 925 CA LEU A 61 6.011 -1.116 -5.568 1.00 0.00 C ATOM 926 C LEU A 61 7.449 -0.809 -5.140 1.00 0.00 C ATOM 927 O LEU A 61 7.875 0.329 -5.133 1.00 0.00 O ATOM 928 CB LEU A 61 5.263 -1.799 -4.414 1.00 0.00 C ATOM 929 CG LEU A 61 4.900 -0.764 -3.329 1.00 0.00 C ATOM 930 CD1 LEU A 61 3.579 -0.066 -3.681 1.00 0.00 C ATOM 931 CD2 LEU A 61 4.743 -1.468 -1.976 1.00 0.00 C ATOM 0 H LEU A 61 5.645 -2.947 -6.599 1.00 0.00 H new ATOM 0 HA LEU A 61 5.502 -0.187 -5.825 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.358 -2.276 -4.789 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.883 -2.586 -3.984 1.00 0.00 H new ATOM 0 HG LEU A 61 5.698 -0.024 -3.274 1.00 0.00 H new ATOM 0 HD11 LEU A 61 3.335 0.662 -2.907 1.00 0.00 H new ATOM 0 HD12 LEU A 61 3.681 0.444 -4.639 1.00 0.00 H new ATOM 0 HD13 LEU A 61 2.782 -0.807 -3.747 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.487 -0.734 -1.212 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.951 -2.214 -2.044 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.680 -1.957 -1.710 1.00 0.00 H new