#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n3k h ALA 2 N 0.00 0.35 -0.69 -5.12 0.00 -1.99 0.34 119.26 112.15 1n3k h ALA 2 Ca 0.00 -0.29 -0.05 0.00 0.00 0.00 0.00 54.91 54.57 1n3k h ALA 2 Cb 0.00 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.67 1n3k h ALA 2 CO 0.00 0.18 0.24 0.93 0.00 0.00 0.00 179.25 180.60 1n3k h GLU 3 N 0.25 1.05 -0.64 0.00 4.39 -1.98 -1.69 114.58 115.96 1n3k h GLU 3 Ca 0.06 -0.20 -0.02 0.00 0.34 0.00 0.00 59.36 59.53 1n3k h GLU 3 Cb 0.57 -0.16 -0.03 0.00 -0.10 0.00 0.00 28.75 29.03 1n3k h GLU 3 CO 0.03 0.89 0.31 -0.92 -1.16 0.00 0.00 179.01 178.15 1n3k h TYR 4 N 1.02 0.93 -0.42 4.33 3.20 -1.77 0.97 116.97 125.23 1n3k h TYR 4 Ca 0.23 -0.05 0.01 0.00 3.14 0.00 0.00 58.73 62.06 1n3k h TYR 4 Cb 0.26 -0.29 -0.02 0.00 1.54 0.00 0.00 36.73 38.22 1n3k h TYR 4 CO 0.02 0.70 0.26 0.78 -1.64 0.00 0.00 178.16 178.28 1n3k h GLY 5 N 0.89 0.59 1.45 1.82 0.00 0.35 -0.89 103.07 107.26 1n3k h GLY 5 Ca 0.22 -0.20 -0.14 0.00 0.00 0.00 0.00 47.33 47.21 1n3k h GLY 5 CO -0.03 0.19 -0.42 -0.84 0.00 0.00 0.00 176.54 175.45 1n3k h THR 6 N 0.54 1.30 0.35 4.70 2.02 -1.01 -1.77 112.91 119.04 1n3k h THR 6 Ca 0.16 -1.59 -0.00 0.00 0.77 0.00 0.00 66.41 65.75 1n3k h THR 6 Cb -0.03 1.56 -0.03 0.00 -1.74 0.00 0.00 68.15 67.90 1n3k h THR 6 CO -0.05 0.50 -0.46 0.25 0.37 0.00 0.00 175.52 176.13 1n3k h LEU 7 N 0.49 -1.30 -1.21 2.58 5.85 0.16 1.20 115.31 123.09 1n3k h LEU 7 Ca 0.04 0.12 0.05 0.00 0.84 0.00 0.00 57.88 58.92 1n3k h LEU 7 Cb 0.93 0.45 -0.05 0.00 0.37 0.00 0.00 40.66 42.36 1n3k h LEU 7 CO 0.08 -0.59 0.55 -0.07 -0.34 0.00 0.00 178.44 178.07 1n3k h LEU 8 N -0.86 0.86 -0.73 2.25 4.07 -1.18 -0.27 115.31 119.45 1n3k h LEU 8 Ca -0.03 -0.00 -0.07 0.00 0.08 0.00 0.00 57.88 57.86 1n3k h LEU 8 Cb 0.78 -0.19 -0.03 0.00 1.08 0.00 0.00 40.66 42.30 1n3k h LEU 8 CO -0.13 0.58 0.18 -0.61 -1.08 0.00 0.00 178.44 177.38 1n3k h GLN 9 N 0.99 1.15 -0.02 1.13 4.15 -0.38 0.21 115.11 122.34 1n3k h GLN 9 Ca 0.34 -0.27 -0.00 0.00 0.77 0.00 0.00 58.65 59.49 1n3k h GLN 9 Cb 0.10 -0.15 -0.00 0.00 0.21 0.00 0.00 27.48 27.64 1n3k h GLN 9 CO -0.11 1.00 0.01 -0.44 -1.93 0.00 0.00 178.83 177.37 1n3k h ASP 10 N 1.09 0.03 0.16 -0.69 3.32 0.32 0.82 116.42 121.45 1n3k h ASP 10 Ca 0.23 -0.04 -0.08 0.00 0.02 0.00 0.00 57.03 57.15 1n3k h ASP 10 Cb 0.37 -0.01 -0.01 0.00 0.22 0.00 0.00 39.33 39.90 1n3k h ASP 10 CO 0.00 0.06 -0.30 0.17 -1.72 0.00 0.00 179.24 177.46 1n3k h LEU 11 N -0.01 0.22 -1.03 1.55 8.10 -1.15 -0.80 115.31 122.19 1n3k h LEU 11 Ca 0.01 -0.07 -0.01 0.00 0.11 0.00 0.00 57.88 57.91 1n3k h LEU 11 Cb 0.04 -0.06 -0.04 0.00 -0.44 0.00 0.00 40.66 40.16 1n3k h LEU 11 CO -0.00 0.52 0.47 0.74 -4.11 0.00 0.00 178.44 176.06 1n3k h THR 12 N 0.20 1.24 -0.07 0.15 2.02 0.31 1.10 112.91 117.86 1n3k h THR 12 Ca 0.03 -0.57 -0.04 0.00 0.77 0.00 0.00 66.41 66.60 1n3k h THR 12 Cb 0.63 0.09 -0.01 0.00 -1.74 0.00 0.00 68.15 67.12 1n3k h THR 12 CO 0.05 0.26 -0.14 0.78 0.37 0.00 0.00 175.52 176.84 1n3k h ASN 13 N 1.16 0.10 -0.07 4.18 2.35 0.20 0.03 115.58 123.54 1n3k h ASN 13 Ca 0.30 -0.02 0.00 0.00 -0.55 0.00 0.00 56.30 56.03 1n3k h ASN 13 Cb -0.00 -0.03 0.00 0.00 0.05 0.00 0.00 38.32 38.34 1n3k h ASN 13 CO -0.05 0.26 0.00 0.59 -1.65 0.00 0.00 177.43 176.58 1n3k n ASN 14 N -4.32 2.21 -4.58 5.81 3.02 0.43 -4.86 115.26 112.96 1n3k n ASN 14 Ca -0.02 -1.74 -0.41 0.00 -0.03 0.00 0.00 54.58 52.38 1n3k n ASN 14 Cb 0.24 -0.03 -0.07 0.00 -0.61 0.00 0.00 39.78 39.31 1n3k n ASN 14 CO 0.00 0.00 0.00 -0.51 -2.62 0.00 0.00 177.26 174.13 1n3k s ILE 15 N -1.94 4.99 0.41 2.41 -1.16 0.35 -4.94 121.20 121.31 1n3k s ILE 15 Ca 0.34 0.58 -0.05 0.00 -0.51 0.00 0.00 60.65 61.01 1n3k s ILE 15 Cb 0.20 -3.97 -0.04 0.00 0.61 0.00 0.00 42.46 39.26 1n3k s ILE 15 CO 0.31 -0.16 0.70 0.42 -2.81 0.00 0.00 174.94 173.40 1n3k s THR 16 N 2.48 4.94 0.37 4.00 -4.23 -1.26 -4.80 115.64 117.13 1n3k s THR 16 Ca 0.21 0.16 0.04 0.00 -1.18 0.00 0.00 61.69 60.92 1n3k s THR 16 Cb -0.15 -3.81 0.26 0.00 1.34 0.00 0.00 72.50 70.14 1n3k s THR 16 CO 0.13 -0.63 2.03 0.25 -0.54 0.00 0.00 174.62 175.85 1n3k h LEU 17 N 0.81 0.63 -0.16 4.79 5.85 -1.97 0.38 115.31 125.64 1n3k h LEU 17 Ca -0.48 -0.02 -0.06 0.00 0.84 0.00 0.00 57.88 58.16 1n3k h LEU 17 Cb 1.20 -0.16 -0.00 0.00 0.37 0.00 0.00 40.66 42.07 1n3k h LEU 17 CO 0.63 0.46 -0.15 -0.33 -0.34 0.00 0.00 178.44 178.71 1n3k h GLU 18 N 0.75 0.39 -0.89 1.25 5.08 -1.96 -2.74 114.58 116.45 1n3k h GLU 18 Ca 0.20 -0.20 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 1n3k h GLU 18 Cb -0.08 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.13 1n3k h GLU 18 CO -0.04 0.75 0.52 -0.44 -1.00 0.00 0.00 179.01 178.80 1n3k h ASP 19 N 0.04 1.09 -0.34 1.42 3.32 -1.72 -2.61 116.42 117.63 1n3k h ASP 19 Ca 0.03 -0.08 0.04 0.00 0.02 0.00 0.00 57.03 57.04 1n3k h ASP 19 Cb 0.67 -0.28 -0.04 0.00 0.22 0.00 0.00 39.33 39.91 1n3k h ASP 19 CO 0.04 0.85 0.13 -0.07 -1.72 0.00 0.00 179.24 178.46 1n3k h LEU 20 N 1.24 0.15 -2.33 1.55 3.38 -0.20 0.40 115.31 119.51 1n3k h LEU 20 Ca 0.32 0.03 0.02 0.00 0.09 0.00 0.00 57.88 58.34 1n3k h LEU 20 Cb -0.02 0.01 -0.00 0.00 0.09 0.00 0.00 40.66 40.74 1n3k h LEU 20 CO -0.06 0.12 0.06 -0.33 0.09 0.00 0.00 178.44 178.33 1n3k h GLU 21 N 0.28 0.00 -0.21 1.13 5.08 -1.16 0.87 114.58 120.57 1n3k h GLU 21 Ca 0.15 0.00 -0.13 0.00 -1.00 0.00 0.00 59.36 58.38 1n3k h GLU 21 Cb 0.11 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.36 1n3k h GLU 21 CO -0.14 0.00 -0.39 0.37 -1.00 0.00 0.00 179.01 177.85 1n3k h GLN 22 N 0.00 0.62 -0.31 2.33 5.75 -0.68 0.59 115.11 123.42 1n3k h GLN 22 Ca 0.03 -0.40 -0.01 0.00 -0.15 0.00 0.00 58.65 58.12 1n3k h GLN 22 Cb 0.16 0.05 -0.01 0.00 1.07 0.00 0.00 27.48 28.74 1n3k h GLN 22 CO -0.00 1.01 0.16 -0.07 -2.65 0.00 0.00 178.83 177.28 1n3k h LEU 23 N 0.31 0.39 -1.01 -2.39 3.38 0.46 -1.16 115.31 115.29 1n3k h LEU 23 Ca 0.01 -0.10 0.04 0.00 0.09 0.00 0.00 57.88 57.91 1n3k h LEU 23 Cb 0.99 -0.10 -0.06 0.00 0.09 0.00 0.00 40.66 41.58 1n3k h LEU 23 CO 0.09 0.39 0.66 0.11 0.09 0.00 0.00 178.44 179.77 1n3k h LYS 24 N 0.37 1.23 -0.65 1.13 1.57 0.78 0.91 116.57 121.91 1n3k h LYS 24 Ca 0.11 -0.07 0.00 0.00 -1.87 0.00 0.00 60.65 58.82 1n3k h LYS 24 Cb 0.09 -0.28 -0.03 0.00 0.08 0.00 0.00 32.23 32.09 1n3k h LYS 24 CO -0.02 0.82 0.41 0.77 -0.57 0.00 0.00 179.45 180.86 1n3k h SER 25 N 1.27 0.76 0.34 0.86 0.02 0.86 0.64 113.55 118.31 1n3k h SER 25 Ca 0.40 -0.04 -0.16 0.00 -0.84 0.00 0.00 61.79 61.16 1n3k h SER 25 Cb 0.01 -0.19 -0.01 0.00 0.14 0.00 0.00 62.40 62.35 1n3k h SER 25 CO -0.13 0.57 -0.63 0.00 -1.14 0.00 0.00 176.83 175.50 1n3k h ALA 26 N 1.22 0.78 -0.00 3.77 0.00 -0.32 -2.84 119.26 121.88 1n3k h ALA 26 Ca 0.24 -0.56 0.00 0.00 0.00 0.00 0.00 54.91 54.58 1n3k h ALA 26 Cb -0.07 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.64 1n3k h ALA 26 CO -0.05 0.74 -0.02 0.00 0.00 0.00 0.00 179.25 179.92 1n3k h LYS 28 N 0.54 0.16 0.05 0.00 1.79 0.50 1.60 116.57 121.21 1n3k h LYS 28 Ca 0.00 -0.01 -0.27 0.00 -2.18 0.00 0.00 60.65 58.20 1n3k h LYS 28 Cb 0.19 -0.04 0.02 0.00 -1.58 0.00 0.00 32.23 30.82 1n3k h LYS 28 CO 0.00 0.10 -1.10 0.93 -1.08 0.00 0.00 179.45 178.31 1n3k h GLU 29 N 0.16 0.54 0.05 3.15 5.08 -1.81 -3.39 114.58 118.37 1n3k h GLU 29 Ca 0.35 -0.65 -0.35 0.00 -1.00 0.00 0.00 59.36 57.70 1n3k h GLU 29 Cb 1.13 0.20 -0.04 0.00 0.50 0.00 0.00 28.75 30.54 1n3k h GLU 29 CO -0.06 1.26 -1.99 -0.25 -1.00 0.00 0.00 179.01 176.98 1n3k n ASP 30 N -3.77 2.01 -4.66 1.42 8.00 0.30 -4.95 116.55 114.91 1n3k n ASP 30 Ca -0.10 0.21 -0.35 0.00 0.71 0.00 0.00 54.79 55.26 1n3k n ASP 30 Cb 0.92 -0.80 -0.10 0.00 -0.02 0.00 0.00 41.12 41.12 1n3k n ASP 30 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 1n3k s ILE 31 N -2.49 4.45 0.47 0.53 -1.16 0.52 -5.09 121.20 118.42 1n3k s ILE 31 Ca -0.29 -0.18 -0.24 0.00 -0.51 0.00 0.00 60.65 59.43 1n3k s ILE 31 Cb 0.08 -2.92 -0.07 0.00 0.61 0.00 0.00 42.46 40.16 1n3k s ILE 31 CO 0.65 0.55 1.37 -2.84 -2.81 0.00 0.00 174.94 171.87 1n3k s PRO 32 N -0.39 3.58 0.35 3.50 0.02 -1.26 -4.21 135.00 136.59 1n3k s PRO 32 Ca 0.08 2.29 0.07 0.00 0.02 0.00 0.00 61.00 63.46 1n3k s PRO 32 Cb -0.12 -2.55 0.66 0.00 0.02 0.00 0.00 34.50 32.51 1n3k s PRO 32 CO 0.02 -0.86 1.86 1.03 -0.33 0.00 0.00 177.00 178.73 1n3k h SER 33 N 2.12 0.34 -0.06 2.53 0.87 -1.93 -1.23 113.55 116.19 1n3k h SER 33 Ca -0.51 -0.08 0.02 0.00 -1.23 0.00 0.00 61.79 59.99 1n3k h SER 33 Cb 1.27 -0.09 -0.00 0.00 -0.44 0.00 0.00 62.40 63.14 1n3k h SER 33 CO 0.60 0.50 0.07 -0.08 -0.53 0.00 0.00 176.83 177.39 1n3k h GLU 34 N 0.34 0.00 0.00 2.24 4.81 -2.01 -1.65 114.58 118.31 1n3k h GLU 34 Ca 0.07 0.00 -0.31 0.00 -0.13 0.00 0.00 59.36 58.98 1n3k h GLU 34 Cb 0.43 0.00 -0.06 0.00 0.63 0.00 0.00 28.75 29.75 1n3k h GLU 34 CO 0.02 0.00 -2.21 1.63 -0.73 0.00 0.00 179.01 177.72 1n3k n LYS 35 N -3.89 0.68 -0.04 1.92 4.76 -0.81 -4.29 118.16 116.47 1n3k n LYS 35 Ca -0.01 0.03 0.07 0.00 -2.87 0.00 0.00 58.31 55.52 1n3k n LYS 35 Cb 0.16 -1.57 0.45 0.00 -1.84 0.00 0.00 35.03 32.23 1n3k n LYS 35 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 1n3k h SER 36 N 0.00 0.44 -0.73 4.39 0.87 -0.30 -1.94 113.55 116.29 1n3k h SER 36 Ca -0.44 -0.00 -0.03 0.00 -1.23 0.00 0.00 61.79 60.08 1n3k h SER 36 Cb 2.07 -0.10 -0.03 0.00 -0.44 0.00 0.00 62.40 63.89 1n3k h SER 36 CO 0.03 0.30 0.34 -0.33 -0.53 0.00 0.00 176.83 176.65 1n3k h GLU 37 N 0.51 1.07 -0.06 2.24 5.08 -1.65 -2.22 114.58 119.56 1n3k h GLU 37 Ca 0.21 -0.16 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1n3k h GLU 37 Cb 0.18 -0.19 0.00 0.00 0.50 0.00 0.00 28.75 29.24 1n3k h GLU 37 CO -0.05 0.84 0.00 -0.85 -1.00 0.00 0.00 179.01 177.94 1n3k n GLU 38 N -4.31 1.65 -2.20 2.33 0.28 -0.78 -4.53 120.64 113.08 1n3k n GLU 38 Ca 0.07 -0.95 -0.42 0.00 -0.16 0.00 0.00 57.16 55.70 1n3k n GLU 38 Cb 0.15 -1.45 0.00 0.00 1.43 0.00 0.00 31.44 31.57 1n3k n GLU 38 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 177.13 176.08 1n3k n ILE 39 N 0.16 4.15 1.25 3.84 5.41 -0.84 -4.63 119.36 128.71 1n3k n ILE 39 Ca 0.18 -4.09 0.11 0.00 1.00 0.00 0.00 62.75 59.95 1n3k n ILE 39 Cb 0.33 -2.41 0.39 0.00 -0.71 0.00 0.00 39.64 37.25 1n3k n ILE 39 CO 0.00 0.00 0.00 1.07 0.00 0.00 0.00 176.55 177.62 1n3k n THR 40 N 3.71 0.18 -3.73 1.39 5.66 -1.26 -4.83 114.28 115.40 1n3k n THR 40 Ca 0.42 -0.34 -0.14 0.00 -3.05 0.00 0.00 64.05 60.95 1n3k n THR 40 Cb 0.37 0.40 -0.08 0.00 -1.55 0.00 0.00 70.33 69.47 1n3k n THR 40 CO 0.00 0.00 0.00 0.28 -3.05 0.00 0.00 175.07 172.30 1n3k s THR 41 N -1.82 0.05 0.45 1.09 -1.32 -1.26 -4.75 115.64 108.09 1n3k s THR 41 Ca 0.33 -0.42 0.12 0.00 -1.21 0.00 0.00 61.69 60.50 1n3k s THR 41 Cb 0.18 -0.69 0.24 0.00 -1.51 0.00 0.00 72.50 70.71 1n3k s THR 41 CO 0.27 -0.23 2.05 1.23 -2.21 0.00 0.00 174.62 175.73 1n3k h GLY 42 N 3.69 0.23 1.03 6.08 0.00 -1.87 0.13 103.07 112.37 1n3k h GLY 42 Ca -0.29 -0.10 -0.08 0.00 0.00 0.00 0.00 47.33 46.85 1n3k h GLY 42 CO 0.40 0.10 0.00 1.76 0.00 0.00 0.00 176.54 178.80 1n3k h SER 43 N 0.22 0.91 -0.22 0.19 0.02 -1.92 0.55 113.55 113.30 1n3k h SER 43 Ca 0.06 -0.31 -0.04 0.00 -0.84 0.00 0.00 61.79 60.66 1n3k h SER 43 Cb 0.10 -0.24 -0.02 0.00 0.14 0.00 0.00 62.40 62.37 1n3k h SER 43 CO -0.00 0.99 0.02 0.00 -1.14 0.00 0.00 176.83 176.70 1n3k h ALA 44 N 0.95 1.43 0.03 3.77 0.00 -1.22 0.49 119.26 124.72 1n3k h ALA 44 Ca 0.15 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 1n3k h ALA 44 Cb 0.53 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.17 1n3k h ALA 44 CO 0.03 0.40 -0.02 2.35 0.00 0.00 0.00 179.25 182.02 1n3k h TRP 45 N 0.48 -0.04 -0.98 0.00 7.01 -0.46 -2.13 115.95 119.83 1n3k h TRP 45 Ca 0.11 -0.00 0.09 0.00 2.11 0.00 0.00 58.89 61.20 1n3k h TRP 45 Cb 0.28 0.01 -0.07 0.00 -2.10 0.00 0.00 29.16 27.28 1n3k h TRP 45 CO 0.01 0.42 0.63 0.74 -2.79 0.00 0.00 178.44 177.45 1n3k h PHE 46 N -0.98 1.13 -0.62 2.65 0.04 0.15 1.16 116.94 120.47 1n3k h PHE 46 Ca -0.00 0.03 -0.04 0.00 2.80 0.00 0.00 57.97 60.76 1n3k h PHE 46 Cb 0.48 -0.37 -0.03 0.00 2.20 0.00 0.00 35.95 38.23 1n3k h PHE 46 CO 0.12 0.53 0.23 0.77 -0.60 0.00 0.00 178.31 179.36 1n3k h SER 47 N 1.05 0.87 -0.07 2.17 0.02 -0.09 1.63 113.55 119.13 1n3k h SER 47 Ca 0.45 -0.18 -0.01 0.00 -0.84 0.00 0.00 61.79 61.21 1n3k h SER 47 Cb 0.33 -0.23 -0.00 0.00 0.14 0.00 0.00 62.40 62.64 1n3k h SER 47 CO -0.21 0.82 0.01 0.15 -1.14 0.00 0.00 176.83 176.46 1n3k h PHE 48 N 0.87 0.13 -0.42 3.45 3.57 -0.35 0.63 116.94 124.83 1n3k h PHE 48 Ca 0.20 -0.02 0.07 0.00 3.53 0.00 0.00 57.97 61.75 1n3k h PHE 48 Cb 0.23 -0.04 -0.06 0.00 2.79 0.00 0.00 35.95 38.88 1n3k h PHE 48 CO 0.01 0.36 0.07 -0.07 -2.23 0.00 0.00 178.31 176.45 1n3k h LEU 49 N -0.13 -0.03 -0.66 0.59 4.07 0.17 0.80 115.31 120.12 1n3k h LEU 49 Ca 0.02 0.08 -0.05 0.00 0.08 0.00 0.00 57.88 58.01 1n3k h LEU 49 Cb 0.30 0.11 -0.03 0.00 1.08 0.00 0.00 40.66 42.13 1n3k h LEU 49 CO 0.00 0.02 0.22 -0.33 -1.08 0.00 0.00 178.44 177.27 1n3k h GLU 50 N 0.19 1.01 -0.03 1.13 5.08 0.26 -1.65 114.58 120.57 1n3k h GLU 50 Ca 0.21 -0.21 0.01 0.00 -1.00 0.00 0.00 59.36 58.37 1n3k h GLU 50 Cb 0.27 -0.15 -0.00 0.00 0.50 0.00 0.00 28.75 29.36 1n3k h GLU 50 CO -0.28 0.87 0.03 0.77 -1.00 0.00 0.00 179.01 179.40 1n3k h SER 51 N 0.95 0.00 -5.07 1.42 0.02 0.16 -3.43 113.55 107.60 1n3k h SER 51 Ca 0.21 0.00 -0.31 0.00 -0.84 0.00 0.00 61.79 60.85 1n3k h SER 51 Cb 0.27 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.80 1n3k h SER 51 CO -0.01 0.00 -0.11 1.41 -1.14 0.00 0.00 176.83 176.98 1n3k n HIS 52 N -4.30 -1.56 -0.27 3.45 8.25 0.15 -5.01 115.22 115.92 1n3k n HIS 52 Ca -0.02 -1.28 -0.14 0.00 -0.26 0.00 0.00 57.72 56.02 1n3k n HIS 52 Cb 0.12 -0.28 0.10 0.00 1.12 0.00 0.00 29.99 31.06 1n3k n HIS 52 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 1n3k n ASN 53 N -2.16 3.51 0.01 0.41 3.02 -1.26 -4.12 115.26 114.67 1n3k n ASN 53 Ca 0.03 -2.91 0.11 0.00 -0.03 0.00 0.00 54.58 51.77 1n3k n ASN 53 Cb 0.35 -0.70 -0.07 0.00 -0.61 0.00 0.00 39.78 38.75 1n3k n ASN 53 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1n3k n LYS 54 N -0.41 0.32 -3.22 3.52 4.76 -1.18 -4.88 118.16 117.07 1n3k n LYS 54 Ca 0.34 -0.05 -0.01 0.00 -2.87 0.00 0.00 58.31 55.72 1n3k n LYS 54 Cb 1.15 -1.56 -0.03 0.00 -1.84 0.00 0.00 35.03 32.75 1n3k n LYS 54 CO 0.00 0.00 0.00 -1.17 -1.37 0.00 0.00 177.40 174.86 1n3k s LEU 55 N -3.89 -1.15 0.00 -0.35 0.20 -1.16 -4.74 118.68 107.59 1n3k s LEU 55 Ca 0.02 0.57 -0.09 0.00 0.69 0.00 0.00 54.13 55.32 1n3k s LEU 55 Cb 0.15 1.79 0.16 0.00 -0.43 0.00 0.00 46.19 47.86 1n3k s LEU 55 CO 0.85 -0.28 0.98 0.47 -0.29 0.00 0.00 176.35 178.07 1n3k n ASP 56 N 5.41 0.43 0.26 3.68 8.00 -1.17 -4.12 116.55 129.03 1n3k n ASP 56 Ca -0.01 -1.57 0.15 0.00 0.71 0.00 0.00 54.79 54.07 1n3k n ASP 56 Cb 0.51 -0.71 0.56 0.00 -0.02 0.00 0.00 41.12 41.46 1n3k n ASP 56 CO 0.00 0.00 0.00 0.07 -0.39 0.00 0.00 177.20 176.88 1n3k h LYS 57 N 0.00 0.00 0.00 -1.24 -0.00 -2.00 -3.25 116.57 110.09 1n3k h LYS 57 Ca -0.32 0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.33 1n3k h LYS 57 Cb 0.96 0.00 0.00 0.00 -0.00 0.00 0.00 32.23 33.19 1n3k h LYS 57 CO 0.26 0.05 -0.79 -0.40 -0.00 0.00 0.00 179.45 178.56 1n3k n ASP 58 N -3.15 3.34 -4.54 7.07 5.75 -1.26 -4.59 116.55 119.18 1n3k n ASP 58 Ca 0.01 -0.15 -0.43 0.00 -0.01 0.00 0.00 54.79 54.21 1n3k n ASP 58 Cb 0.37 1.05 -0.05 0.00 -1.03 0.00 0.00 41.12 41.45 1n3k n ASP 58 CO 0.00 0.00 0.00 0.20 -0.11 0.00 0.00 177.20 177.29 1n3k s ASN 59 N -1.89 6.40 -0.00 -1.12 0.01 -1.23 -4.81 114.94 112.31 1n3k s ASN 59 Ca -0.00 -0.14 0.00 0.00 -0.71 0.00 0.00 52.86 52.01 1n3k s ASN 59 Cb 0.01 -2.38 0.00 0.00 0.41 0.00 0.00 41.25 39.29 1n3k s ASN 59 CO 0.07 -0.91 0.77 0.00 -1.51 0.00 0.00 177.10 175.51 1n3k n LEU 60 N 6.70 1.07 -0.25 0.60 -0.00 -1.26 -3.05 117.00 120.81 1n3k n LEU 60 Ca 0.02 -1.09 -0.01 0.00 -0.00 0.00 0.00 56.01 54.93 1n3k n LEU 60 Cb 0.48 -0.01 0.11 0.00 -0.00 0.00 0.00 43.42 44.01 1n3k n LEU 60 CO 0.59 0.27 1.12 -1.28 -0.00 0.00 0.00 177.39 178.09 1n3k h SER 61 N 0.00 0.63 -0.34 1.45 0.87 -1.92 0.67 113.55 114.92 1n3k h SER 61 Ca 0.00 0.03 -0.11 0.00 -1.23 0.00 0.00 61.79 60.48 1n3k h SER 61 Cb 0.74 -0.10 -0.01 0.00 -0.44 0.00 0.00 62.40 62.60 1n3k h SER 61 CO 0.00 0.41 -0.22 0.22 -0.53 0.00 0.00 176.83 176.70 1n3k h TYR 62 N 0.77 0.87 -0.06 2.24 3.20 -1.88 -2.28 116.97 119.83 1n3k h TYR 62 Ca 0.32 -0.23 -0.05 0.00 3.14 0.00 0.00 58.73 61.91 1n3k h TYR 62 Cb 0.18 -0.19 0.00 0.00 1.54 0.00 0.00 36.73 38.26 1n3k h TYR 62 CO -0.06 0.98 -0.15 -0.84 -1.64 0.00 0.00 178.16 176.44 1n3k h ILE 63 N 0.52 1.43 -0.79 1.81 3.07 -1.76 -2.36 117.51 119.43 1n3k h ILE 63 Ca 0.07 -1.51 0.22 0.00 1.55 0.00 0.00 64.86 65.19 1n3k h ILE 63 Cb 0.78 2.28 -0.03 0.00 -0.27 0.00 0.00 36.82 39.58 1n3k h ILE 63 CO 0.06 0.42 0.56 -0.08 -1.05 0.00 0.00 178.15 178.06 1n3k h GLU 64 N -0.31 0.04 -0.21 0.16 4.81 0.29 0.57 114.58 119.93 1n3k h GLU 64 Ca -0.00 -0.00 -0.10 0.00 -0.13 0.00 0.00 59.36 59.13 1n3k h GLU 64 Cb 0.76 -0.01 -0.00 0.00 0.63 0.00 0.00 28.75 30.12 1n3k h GLU 64 CO 0.03 0.03 -0.24 1.25 -0.73 0.00 0.00 179.01 179.34 1n3k h HIS 65 N 0.04 0.64 -0.12 0.92 2.76 -1.14 0.34 115.15 118.59 1n3k h HIS 65 Ca 0.38 -0.20 0.02 0.00 -2.20 0.00 0.00 60.37 58.37 1n3k h HIS 65 Cb 1.45 -0.13 -0.02 0.00 1.55 0.00 0.00 27.41 30.25 1n3k h HIS 65 CO -0.00 0.90 -0.03 0.82 -1.30 0.00 0.00 177.93 178.32 1n3k h ILE 66 N 0.20 0.89 -0.21 6.26 1.08 0.56 1.04 117.51 127.33 1n3k h ILE 66 Ca 0.03 -0.00 -0.03 0.00 -0.39 0.00 0.00 64.86 64.47 1n3k h ILE 66 Cb 0.81 0.88 -0.01 0.00 -3.07 0.00 0.00 36.82 35.42 1n3k h ILE 66 CO 0.06 0.00 0.00 -0.26 -0.69 0.00 0.00 178.15 177.26 1n3k h PHE 67 N 0.01 0.30 0.16 1.37 0.04 -0.98 0.60 116.94 118.45 1n3k h PHE 67 Ca 0.06 -0.02 -0.01 0.00 2.80 0.00 0.00 57.97 60.80 1n3k h PHE 67 Cb 0.08 -0.09 0.00 0.00 2.20 0.00 0.00 35.95 38.14 1n3k h PHE 67 CO -0.16 0.31 -0.08 1.49 -0.60 0.00 0.00 178.31 179.28 1n3k h GLU 68 N 0.30 -0.21 -0.10 1.51 4.81 0.89 -3.22 114.58 118.55 1n3k h GLU 68 Ca 0.07 0.01 -0.06 0.00 -0.13 0.00 0.00 59.36 59.25 1n3k h GLU 68 Cb 0.20 0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.62 1n3k h GLU 68 CO 0.00 0.21 -0.22 -0.84 -0.73 0.00 0.00 179.01 177.43 1n3k h ILE 69 N -0.78 1.21 -3.92 2.32 3.07 0.12 -3.42 117.51 116.12 1n3k h ILE 69 Ca -0.02 -0.96 -0.47 0.00 1.55 0.00 0.00 64.86 64.96 1n3k h ILE 69 Cb 0.52 1.38 -0.02 0.00 -0.27 0.00 0.00 36.82 38.44 1n3k h ILE 69 CO 0.04 0.29 0.35 -0.94 -1.05 0.00 0.00 178.15 176.84 1n3k s SER 70 N -6.90 7.23 -1.59 2.16 1.04 0.21 -4.93 113.70 110.92 1n3k s SER 70 Ca -0.05 1.83 -0.10 0.00 0.48 0.00 0.00 55.95 58.11 1n3k s SER 70 Cb 0.15 -2.57 -0.06 0.00 0.10 0.00 0.00 66.02 63.63 1n3k s SER 70 CO 0.73 -0.14 2.84 0.54 0.98 0.00 0.00 173.24 178.18 1n3k n ARG 71 N 0.33 3.65 -3.12 4.02 5.12 -1.26 -4.48 116.66 120.92 1n3k n ARG 71 Ca 0.03 -2.33 -0.19 0.00 -1.93 0.00 0.00 57.85 53.43 1n3k n ARG 71 Cb 0.51 -2.86 -0.03 0.00 -1.16 0.00 0.00 32.46 28.92 1n3k n ARG 71 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 1n3k n ARG 72 N 3.81 0.85 0.27 5.56 5.12 -1.26 -4.97 116.66 126.05 1n3k n ARG 72 Ca 0.74 -3.06 0.18 0.00 -1.93 0.00 0.00 57.85 53.79 1n3k n ARG 72 Cb 0.25 -1.42 0.98 0.00 -1.16 0.00 0.00 32.46 31.11 1n3k n ARG 72 CO 0.00 0.00 0.00 -1.35 -1.93 0.00 0.00 177.63 174.35 1n3k h PRO 73 N 3.50 0.00 -0.64 5.56 0.11 -1.78 -2.35 132.00 136.41 1n3k h PRO 73 Ca 0.05 0.00 -0.06 0.00 0.11 0.00 0.00 66.00 66.10 1n3k h PRO 73 Cb 0.95 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.03 1n3k h PRO 73 CO 0.44 0.00 0.16 -0.44 -0.21 0.00 0.00 178.00 177.95 1n3k h ASP 74 N 0.00 0.96 -0.09 -2.05 3.32 -1.93 0.48 116.42 117.11 1n3k h ASP 74 Ca 0.00 -0.23 -0.07 0.00 0.02 0.00 0.00 57.03 56.75 1n3k h ASP 74 Cb 0.02 -0.25 0.00 0.00 0.22 0.00 0.00 39.33 39.32 1n3k h ASP 74 CO 0.00 0.94 -0.20 -0.07 -1.72 0.00 0.00 179.24 178.19 1n3k h LEU 75 N 0.94 0.33 -0.83 1.55 4.07 -1.79 -2.88 115.31 116.70 1n3k h LEU 75 Ca 0.20 -0.57 0.10 0.00 0.08 0.00 0.00 57.88 57.69 1n3k h LEU 75 Cb 0.35 -0.10 -0.08 0.00 1.08 0.00 0.00 40.66 41.92 1n3k h LEU 75 CO 0.00 0.84 0.47 0.25 -1.08 0.00 0.00 178.44 178.92 1n3k h LEU 76 N -0.17 0.66 -0.79 1.67 6.46 -1.42 -0.60 115.31 121.11 1n3k h LEU 76 Ca 0.00 0.05 0.07 0.00 -0.12 0.00 0.00 57.88 57.89 1n3k h LEU 76 Cb 0.79 -0.07 -0.06 0.00 -0.73 0.00 0.00 40.66 40.59 1n3k h LEU 76 CO 0.04 0.36 0.46 0.74 -0.62 0.00 0.00 178.44 179.43 1n3k h THR 77 N 0.77 0.97 -0.67 1.05 2.02 0.02 0.99 112.91 118.06 1n3k h THR 77 Ca 0.41 -0.28 -0.07 0.00 0.77 0.00 0.00 66.41 67.24 1n3k h THR 77 Cb 0.41 0.08 -0.03 0.00 -1.74 0.00 0.00 68.15 66.87 1n3k h THR 77 CO -0.26 0.15 0.15 0.24 0.37 0.00 0.00 175.52 176.16 1n3k h MET 78 N 0.82 1.08 -0.29 6.66 2.86 -0.92 1.33 114.93 126.47 1n3k h MET 78 Ca 0.36 -0.27 -0.09 0.00 -2.06 0.00 0.00 59.70 57.64 1n3k h MET 78 Cb 0.25 -0.14 -0.01 0.00 0.06 0.00 0.00 31.60 31.76 1n3k h MET 78 CO -0.20 0.97 -0.17 0.28 1.06 0.00 0.00 176.91 178.84 1n3k h VAL 79 N 1.00 1.30 0.08 -2.22 2.07 -0.56 0.12 116.25 118.04 1n3k h VAL 79 Ca 0.21 -1.29 -0.00 0.00 0.82 0.00 0.00 66.70 66.43 1n3k h VAL 79 Cb 0.39 1.50 0.00 0.00 -1.52 0.00 0.00 31.29 31.66 1n3k h VAL 79 CO 0.01 0.41 -0.04 0.58 0.02 0.00 0.00 177.57 178.55 1n3k h VAL 80 N 0.38 1.08 -0.74 2.57 2.07 0.13 -0.82 116.25 120.92 1n3k h VAL 80 Ca 0.06 -0.59 -0.03 0.00 0.82 0.00 0.00 66.70 66.96 1n3k h VAL 80 Cb 0.71 1.46 -0.03 0.00 -1.52 0.00 0.00 31.29 31.90 1n3k h VAL 80 CO 0.05 0.15 0.36 0.44 0.02 0.00 0.00 177.57 178.59 1n3k h ASP 81 N -0.38 0.96 -0.59 0.57 3.32 0.17 -2.22 116.42 118.25 1n3k h ASP 81 Ca -0.01 -0.10 -0.03 0.00 0.02 0.00 0.00 57.03 56.91 1n3k h ASP 81 Cb 0.33 -0.24 -0.03 0.00 0.22 0.00 0.00 39.33 39.60 1n3k h ASP 81 CO 0.02 0.80 0.26 0.22 -1.72 0.00 0.00 179.24 178.82 1n3k h TYR 82 N 1.05 0.88 -0.50 4.55 5.03 -0.64 0.15 116.97 127.48 1n3k h TYR 82 Ca 0.26 -0.06 0.10 0.00 2.58 0.00 0.00 58.73 61.61 1n3k h TYR 82 Cb 0.10 -0.27 -0.10 0.00 1.55 0.00 0.00 36.73 38.01 1n3k h TYR 82 CO 0.01 0.69 -0.19 -0.09 -1.32 0.00 0.00 178.16 177.26 1n3k h ARG 83 N 0.81 -0.07 -0.10 1.82 1.12 -0.51 0.36 114.38 117.81 1n3k h ARG 83 Ca 0.20 0.01 -0.23 0.00 -1.11 0.00 0.00 59.98 58.85 1n3k h ARG 83 Cb 0.17 0.02 0.01 0.00 -0.01 0.00 0.00 29.97 30.16 1n3k h ARG 83 CO -0.02 -0.05 -0.83 1.15 -3.11 0.00 0.00 179.97 177.11 1n3k h THR 84 N -0.08 1.29 -0.27 0.20 2.02 -1.38 -1.52 112.91 113.16 1n3k h THR 84 Ca 0.24 -2.04 -0.01 0.00 0.77 0.00 0.00 66.41 65.37 1n3k h THR 84 Cb 0.44 2.13 -0.01 0.00 -1.74 0.00 0.00 68.15 68.98 1n3k h THR 84 CO -0.55 0.64 0.13 0.08 0.37 0.00 0.00 175.52 176.18 1n3k h ARG 85 N 0.44 0.40 0.00 6.66 -0.00 0.22 0.36 114.38 122.46 1n3k h ARG 85 Ca -0.07 -0.06 -0.13 0.00 -0.00 0.00 0.00 59.98 59.71 1n3k h ARG 85 Cb 1.47 -0.07 -0.02 0.00 -0.00 0.00 0.00 29.97 31.35 1n3k h ARG 85 CO 0.17 0.40 -0.62 0.28 -0.00 0.00 0.00 179.97 180.20 1n3k h VAL 86 N 0.31 1.29 -0.49 0.08 2.07 -0.43 -2.71 116.25 116.36 1n3k h VAL 86 Ca 0.09 -2.24 -0.06 0.00 0.82 0.00 0.00 66.70 65.32 1n3k h VAL 86 Cb 0.14 2.26 -0.02 0.00 -1.52 0.00 0.00 31.29 32.15 1n3k h VAL 86 CO -0.01 0.61 0.07 0.25 0.02 0.00 0.00 177.57 178.51 1n3k h LEU 87 N 0.00 0.73 -1.27 2.57 7.12 -0.76 1.08 115.31 124.77 1n3k h LEU 87 Ca -0.01 -0.14 -0.06 0.00 0.13 0.00 0.00 57.88 57.80 1n3k h LEU 87 Cb 1.21 -0.19 -0.01 0.00 -0.53 0.00 0.00 40.66 41.14 1n3k h LEU 87 CO 0.08 0.75 -0.30 0.50 -0.13 0.00 0.00 178.44 179.34 1n3k h LYS 88 N 0.74 0.00 0.00 1.25 1.63 0.00 -2.96 116.57 117.23 1n3k h LYS 88 Ca 0.16 0.00 -0.00 0.00 -0.85 0.00 0.00 60.65 59.95 1n3k h LYS 88 Cb 0.35 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 31.98 1n3k h LYS 88 CO 0.01 0.30 -0.20 0.82 -3.45 0.00 0.00 179.45 176.92 1n3k h ILE 89 N 0.00 0.02 -0.36 2.00 2.04 -0.96 -3.37 117.51 116.87 1n3k h ILE 89 Ca -0.00 -1.01 -0.71 0.00 1.00 0.00 0.00 64.86 64.14 1n3k h ILE 89 Cb 0.69 0.03 -0.04 0.00 -0.74 0.00 0.00 36.82 36.76 1n3k h ILE 89 CO 0.04 0.01 3.17 -1.20 0.00 0.00 0.00 178.15 180.17 1n3k n SER 90 N -4.71 6.62 -4.56 1.72 7.64 0.36 -4.89 113.62 115.80 1n3k n SER 90 Ca -0.03 -2.82 -0.30 0.00 1.01 0.00 0.00 58.87 56.73 1n3k n SER 90 Cb 0.11 -1.55 -0.04 0.00 -1.01 0.00 0.00 64.21 61.71 1n3k n SER 90 CO 0.00 0.00 0.00 -1.61 -3.01 0.00 0.00 175.04 170.42 1n3k s GLU 91 N 1.75 2.63 0.27 1.43 2.02 -1.12 -4.72 118.70 120.96 1n3k s GLU 91 Ca 0.56 -0.14 -0.19 0.00 0.02 0.00 0.00 54.97 55.22 1n3k s GLU 91 Cb 0.16 -4.92 -0.09 0.00 0.10 0.00 0.00 34.13 29.38 1n3k s GLU 91 CO -0.07 -3.16 0.76 -1.21 0.02 0.00 0.00 175.26 171.60 1n3k s GLU 92 N 6.89 4.22 -0.17 1.61 0.41 -1.26 -5.00 118.70 125.39 1n3k s GLU 92 Ca 0.68 0.87 0.13 0.00 -0.41 0.00 0.00 54.97 56.24 1n3k s GLU 92 Cb -0.08 -2.73 -0.20 0.00 -1.78 0.00 0.00 34.13 29.34 1n3k s GLU 92 CO 0.04 0.30 0.03 -0.25 -0.49 0.00 0.00 175.26 174.89 1n3k n ASP 93 N 0.37 0.98 -0.95 -0.19 8.00 -1.26 -4.43 116.55 119.08 1n3k n ASP 93 Ca -0.00 -0.01 0.10 0.00 0.71 0.00 0.00 54.79 55.58 1n3k n ASP 93 Cb 0.52 0.77 0.26 0.00 -0.02 0.00 0.00 41.12 42.64 1n3k n ASP 93 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1n3k n GLU 94 N -2.69 2.21 0.04 -1.24 1.02 -1.26 -4.14 120.64 114.58 1n3k n GLU 94 Ca -0.29 -1.86 -0.10 0.00 -0.02 0.00 0.00 57.16 54.90 1n3k n GLU 94 Cb 1.04 -1.44 0.04 0.00 -0.02 0.00 0.00 31.44 31.06 1n3k n GLU 94 CO 0.00 0.00 0.00 1.25 1.18 0.00 0.00 177.13 179.56 1n3k h LEU 95 N 3.28 0.52 -0.62 -4.62 5.85 -2.00 -3.04 115.31 114.69 1n3k h LEU 95 Ca 0.00 -0.32 -0.03 0.00 0.84 0.00 0.00 57.88 58.37 1n3k h LEU 95 Cb 0.74 -0.15 -0.00 0.00 0.37 0.00 0.00 40.66 41.61 1n3k h LEU 95 CO 0.00 1.04 -0.17 0.44 -0.34 0.00 0.00 178.44 179.42 1n3k h ASP 96 N 0.32 0.00 -2.99 1.25 3.32 -1.87 -3.43 116.42 113.03 1n3k h ASP 96 Ca -0.02 0.00 -0.57 0.00 0.02 0.00 0.00 57.03 56.46 1n3k h ASP 96 Cb 1.22 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 40.73 1n3k h ASP 96 CO 0.12 0.17 0.89 0.42 -1.72 0.00 0.00 179.24 179.11 1n3k s THR 97 N -3.38 4.36 -1.46 0.35 -4.23 -1.15 -4.89 115.64 105.24 1n3k s THR 97 Ca 0.03 1.63 0.09 0.00 -1.18 0.00 0.00 61.69 62.27 1n3k s THR 97 Cb 0.08 -4.10 0.35 0.00 1.34 0.00 0.00 72.50 70.17 1n3k s THR 97 CO 0.65 -0.20 1.20 0.29 -0.54 0.00 0.00 174.62 176.03 1n3k n LYS 98 N 6.64 2.25 -2.57 3.99 4.01 -1.26 -4.90 118.16 126.32 1n3k n LYS 98 Ca 0.14 -1.39 -0.42 0.00 -0.51 0.00 0.00 58.31 56.13 1n3k n LYS 98 Cb 0.45 -1.51 -0.03 0.00 -0.51 0.00 0.00 35.03 33.43 1n3k n LYS 98 CO 0.00 0.00 0.00 -0.51 -1.11 0.00 0.00 177.40 175.78 1n3k s LEU 99 N -1.13 4.25 0.00 -0.35 1.43 -1.26 -4.98 118.68 116.64 1n3k s LEU 99 Ca 0.25 1.66 0.00 0.00 -1.03 0.00 0.00 54.13 55.01 1n3k s LEU 99 Cb 0.16 -3.55 0.00 0.00 0.03 0.00 0.00 46.19 42.82 1n3k s LEU 99 CO 0.13 -0.54 0.00 0.35 0.23 0.00 0.00 176.35 176.52 1n3k n THR 100 N 4.68 0.00 -3.07 5.49 -2.24 -1.26 -4.84 114.28 113.03 1n3k n THR 100 Ca 0.10 0.00 -0.45 0.00 -2.27 0.00 0.00 64.05 61.44 1n3k n THR 100 Cb 0.47 -0.50 -0.01 0.00 -2.10 0.00 0.00 70.33 68.18 1n3k n THR 100 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 1n3k s ARG 101 N 0.00 3.80 -0.48 -0.78 3.00 -1.26 -4.86 118.95 118.37 1n3k s ARG 101 Ca 0.00 -2.30 0.08 0.00 0.00 0.00 0.00 55.73 53.50 1n3k s ARG 101 Cb 0.00 -4.80 0.27 0.00 0.00 0.00 0.00 34.95 30.41 1n3k s ARG 101 CO 0.00 -1.60 0.64 -0.89 0.00 0.00 0.00 175.30 173.45 1n3k n ILE 102 N 4.59 0.57 0.29 1.52 -0.00 -1.26 -4.93 119.36 120.14 1n3k n ILE 102 Ca 0.25 -4.56 0.19 0.00 -0.00 0.00 0.00 62.75 58.63 1n3k n ILE 102 Cb 0.46 -1.79 0.96 0.00 -0.00 0.00 0.00 39.64 39.28 1n3k n ILE 102 CO 0.00 0.00 0.00 1.55 -0.00 0.00 0.00 176.55 178.10 1n3k h PRO 103 N 3.88 0.00 0.00 0.38 0.13 -1.88 0.94 132.00 135.45 1n3k h PRO 103 Ca 0.12 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.25 1n3k h PRO 103 Cb 0.80 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.93 1n3k h PRO 103 CO 0.61 0.00 0.00 0.43 -0.23 0.00 0.00 178.00 178.81 1n3k n SER 104 N -3.31 0.00 0.03 1.44 7.64 -1.26 -4.52 113.62 113.64 1n3k n SER 104 Ca -0.01 -0.23 0.00 0.00 1.01 0.00 0.00 58.87 59.64 1n3k n SER 104 Cb 0.25 -0.24 0.00 0.00 -1.01 0.00 0.00 64.21 63.21 1n3k n SER 104 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1n3k n ALA 105 N -1.24 2.85 -2.09 -0.43 0.00 0.88 -5.10 120.51 115.40 1n3k n ALA 105 Ca 0.14 0.00 -0.39 0.00 0.00 0.00 0.00 53.44 53.19 1n3k n ALA 105 Cb 0.19 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.58 1n3k n ALA 105 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1n3k s LYS 106 N -1.20 4.47 -0.09 0.00 1.02 0.29 -5.05 119.74 119.18 1n3k s LYS 106 Ca 0.00 1.05 -0.12 0.00 0.02 0.00 0.00 55.97 56.92 1n3k s LYS 106 Cb 0.00 -3.26 -0.05 0.00 -0.52 0.00 0.00 37.83 34.00 1n3k s LYS 106 CO 0.00 0.57 0.29 0.15 -0.92 0.00 0.00 175.35 175.43 1n3k s LYS 107 N -1.05 3.90 0.35 1.68 -0.14 -1.26 -3.16 119.74 120.06 1n3k s LYS 107 Ca 0.34 0.14 -0.27 0.00 -1.36 0.00 0.00 55.97 54.82 1n3k s LYS 107 Cb -0.22 -3.29 -0.12 0.00 -1.68 0.00 0.00 37.83 32.52 1n3k s LYS 107 CO 0.24 0.55 1.14 2.48 -0.76 0.00 0.00 175.35 179.00 1n3k n TYR 108 N 2.51 1.70 -0.97 3.18 4.11 -1.26 -4.92 117.16 121.52 1n3k n TYR 108 Ca -0.15 0.60 0.07 0.00 -0.00 0.00 0.00 57.90 58.41 1n3k n TYR 108 Cb 0.53 -2.32 0.33 0.00 -0.00 0.00 0.00 39.34 37.89 1n3k n TYR 108 CO 0.00 0.00 0.00 0.36 -0.00 0.00 0.00 176.86 177.22 1n3k n LYS 109 N 0.47 3.93 -0.16 -3.48 -0.00 -1.26 -4.50 118.16 113.17 1n3k n LYS 109 Ca 0.07 -3.03 0.14 0.00 -0.00 0.00 0.00 58.31 55.50 1n3k n LYS 109 Cb 0.36 -2.08 0.49 0.00 -0.00 0.00 0.00 35.03 33.80 1n3k n LYS 109 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.40 176.96 1n3k h ASP 110 N 2.92 0.41 -3.38 -5.58 3.32 -2.05 -3.37 116.42 108.69 1n3k h ASP 110 Ca 0.02 0.02 -0.58 0.00 0.02 0.00 0.00 57.03 56.51 1n3k h ASP 110 Cb 1.77 -0.06 -0.08 0.00 0.22 0.00 0.00 39.33 41.18 1n3k h ASP 110 CO 0.39 0.22 -0.03 -0.63 -1.72 0.00 0.00 179.24 177.47 1n3k s ILE 111 N -5.43 5.12 -0.20 0.35 1.01 -1.26 -5.05 121.20 115.74 1n3k s ILE 111 Ca -0.08 1.08 -0.16 0.00 0.00 0.00 0.00 60.65 61.50 1n3k s ILE 111 Cb 0.21 -3.88 -0.04 0.00 0.01 0.00 0.00 42.46 38.75 1n3k s ILE 111 CO 0.76 0.24 0.39 -0.63 0.00 0.00 0.00 174.94 175.71 1n3k s ILE 112 N 1.09 5.21 -0.77 2.92 -1.09 -1.26 -5.03 121.20 122.26 1n3k s ILE 112 Ca 0.28 0.69 -0.19 0.00 -2.23 0.00 0.00 60.65 59.19 1n3k s ILE 112 Cb -0.16 -3.72 0.12 0.00 -1.58 0.00 0.00 42.46 37.12 1n3k s ILE 112 CO 0.12 0.26 0.95 -0.13 -1.23 0.00 0.00 174.94 174.90 1n3k s ARG 113 N 1.27 3.34 -0.05 2.79 1.81 -1.26 -5.03 118.95 121.82 1n3k s ARG 113 Ca 0.19 -1.49 -0.22 0.00 -1.72 0.00 0.00 55.73 52.49 1n3k s ARG 113 Cb -0.15 -4.54 -0.04 0.00 -0.45 0.00 0.00 34.95 29.77 1n3k s ARG 113 CO 0.08 -1.68 0.65 -0.65 -0.68 0.00 0.00 175.30 173.01 1n3k s GLN 114 N 2.79 4.40 0.00 3.54 -0.21 -1.26 -4.95 119.66 123.97 1n3k s GLN 114 Ca 0.23 0.80 0.16 0.00 0.02 0.00 0.00 55.36 56.57 1n3k s GLN 114 Cb -0.13 -3.41 0.78 0.00 1.00 0.00 0.00 33.01 31.24 1n3k s GLN 114 CO -0.01 0.17 1.47 -0.35 -2.12 0.00 0.00 175.29 174.46 1n3k n PRO 115 N 3.42 0.17 -2.44 2.91 -0.04 -1.26 -4.53 135.00 133.22 1n3k n PRO 115 Ca -0.04 0.16 -0.38 0.00 -0.04 0.00 0.00 63.50 63.20 1n3k n PRO 115 Cb 0.51 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 32.44 1n3k n PRO 115 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1n3k s SER 116 N -2.68 6.14 -1.16 3.54 0.01 -1.26 -4.88 113.70 113.41 1n3k s SER 116 Ca 0.13 -1.07 -0.21 0.00 1.31 0.00 0.00 55.95 56.11 1n3k s SER 116 Cb 0.11 -2.56 -0.06 0.00 0.21 0.00 0.00 66.02 63.71 1n3k s SER 116 CO 0.26 -1.83 1.90 -1.84 0.41 0.00 0.00 173.24 172.14 1n3k n GLU 117 N 8.98 1.97 0.00 12.44 0.28 -1.26 -4.70 120.64 138.34 1n3k n GLU 117 Ca 0.29 -2.55 0.08 0.00 -0.16 0.00 0.00 57.16 54.82 1n3k n GLU 117 Cb 0.50 -3.54 0.40 0.00 1.43 0.00 0.00 31.44 30.23 1n3k n GLU 117 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 1n3k n GLU 118 N 8.00 0.17 0.02 3.44 1.02 -1.26 -2.47 120.64 129.56 1n3k n GLU 118 Ca 0.47 0.15 -0.07 0.00 -0.02 0.00 0.00 57.16 57.69 1n3k n GLU 118 Cb 0.45 -1.50 -0.05 0.00 -0.02 0.00 0.00 31.44 30.32 1n3k n GLU 118 CO 0.00 0.00 0.00 1.49 1.18 0.00 0.00 177.13 179.80 1n3k h GLU 119 N 0.00 -0.16 -0.79 3.49 4.81 -2.02 -3.31 114.58 116.60 1n3k h GLU 119 Ca 0.00 0.01 -0.12 0.00 -0.13 0.00 0.00 59.36 59.12 1n3k h GLU 119 Cb 0.19 0.04 -0.07 0.00 0.63 0.00 0.00 28.75 29.54 1n3k h GLU 119 CO 0.00 0.17 0.16 0.44 -0.73 0.00 0.00 179.01 179.04 1n3k n ILE 120 N -4.86 2.23 1.13 2.32 -5.35 -1.23 -4.28 119.36 109.31 1n3k n ILE 120 Ca -0.05 -1.15 0.13 0.00 -0.27 0.00 0.00 62.75 61.40 1n3k n ILE 120 Cb 0.20 -0.43 0.62 0.00 -1.74 0.00 0.00 39.64 38.29 1n3k n ILE 120 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1n3k n ILE 121 N 0.08 0.18 -0.03 7.28 0.13 -1.03 -3.58 119.36 122.39 1n3k n ILE 121 Ca 0.28 0.05 -0.14 0.00 -1.10 0.00 0.00 62.75 61.84 1n3k n ILE 121 Cb 1.08 -0.61 -0.09 0.00 -0.84 0.00 0.00 39.64 39.18 1n3k n ILE 121 CO 0.00 0.00 0.00 0.11 2.80 0.00 0.00 176.55 179.46 1n3k h LYS 122 N 0.00 0.18 -0.13 9.51 1.57 -1.83 -3.17 116.57 122.71 1n3k h LYS 122 Ca 0.00 -0.13 0.00 0.00 -1.87 0.00 0.00 60.65 58.65 1n3k h LYS 122 Cb 0.31 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.64 1n3k h LYS 122 CO 0.00 0.74 0.00 1.28 -0.57 0.00 0.00 179.45 180.90 1n3k n LEU 123 N -4.62 0.99 -4.73 2.94 4.77 -1.23 -4.90 117.00 110.22 1n3k n LEU 123 Ca -0.08 -0.44 -0.41 0.00 -0.03 0.00 0.00 56.01 55.04 1n3k n LEU 123 Cb 0.38 -0.08 -0.03 0.00 -2.33 0.00 0.00 43.42 41.35 1n3k n LEU 123 CO 0.37 0.22 0.89 0.00 -1.33 0.00 0.00 177.39 177.54 1n3k s ALA 124 N -1.83 3.43 -1.06 -1.18 0.00 -1.20 -4.98 121.76 114.94 1n3k s ALA 124 Ca 0.25 0.92 -0.05 0.00 0.00 0.00 0.00 51.96 53.07 1n3k s ALA 124 Cb 0.13 -3.43 0.29 0.00 0.00 0.00 0.00 23.12 20.11 1n3k s ALA 124 CO 0.19 -0.40 1.25 -0.35 0.00 0.00 0.00 175.76 176.46 1n3k n PRO 125 N 3.03 3.87 -1.89 0.00 -0.04 -1.26 -5.06 135.00 133.66 1n3k n PRO 125 Ca 0.06 -4.52 -0.34 0.00 -0.04 0.00 0.00 63.50 58.66 1n3k n PRO 125 Cb 0.45 -2.51 0.04 0.00 -0.04 0.00 0.00 33.50 31.45 1n3k n PRO 125 CO 0.00 0.00 0.00 -1.25 -0.04 0.00 0.00 175.50 174.21 1n3k s PRO 126 N -2.08 2.86 0.44 0.54 0.04 -1.26 -4.96 135.00 130.59 1n3k s PRO 126 Ca 0.31 1.62 -0.25 0.00 0.04 0.00 0.00 61.00 62.73 1n3k s PRO 126 Cb -0.02 -1.94 -0.09 0.00 0.04 0.00 0.00 34.50 32.50 1n3k s PRO 126 CO 0.01 -1.25 1.24 -0.35 0.04 0.00 0.00 177.00 176.70 1n3k n PRO 127 N -1.98 1.81 -2.80 0.56 -0.04 -1.26 -4.96 135.00 126.32 1n3k n PRO 127 Ca 0.12 0.65 -0.39 0.00 -0.04 0.00 0.00 63.50 63.83 1n3k n PRO 127 Cb 0.51 -2.37 -0.06 0.00 -0.04 0.00 0.00 33.50 31.54 1n3k n PRO 127 CO 0.00 0.00 0.00 -1.59 -0.04 0.00 0.00 175.50 173.87 1n3k s LYS 128 N -2.30 4.76 0.20 0.54 -2.85 -1.26 -5.01 119.74 113.81 1n3k s LYS 128 Ca 0.63 1.40 -0.30 0.00 -1.00 0.00 0.00 55.97 56.70 1n3k s LYS 128 Cb -0.50 -3.19 -0.08 0.00 -2.06 0.00 0.00 37.83 32.00 1n3k s LYS 128 CO 0.56 0.49 1.25 0.21 0.10 0.00 0.00 175.35 177.97 1n3k s LYS 129 N -1.33 4.44 0.00 1.78 2.47 -1.26 -5.34 119.74 120.49 1n3k s LYS 129 Ca 0.42 1.97 0.31 0.00 -1.56 0.00 0.00 55.97 57.10 1n3k s LYS 129 Cb -0.24 -3.21 1.62 0.00 -1.46 0.00 0.00 37.83 34.53 1n3k s LYS 129 CO 0.30 -0.17 2.07 0.00 0.16 0.00 0.00 175.35 177.70