#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 0.25 -0.77 -5.12 0.00 -1.98 0.31 119.26 111.95 1n3k h ALA 2 Ca 0.00 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.65 1n3k h ALA 2 Cb 0.00 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 17.69 1n3k h ALA 2 CO 0.00 0.03 0.42 0.93 0.00 0.00 0.00 179.25 180.63 1n3k h GLU 3 N 0.07 1.07 -0.70 0.00 5.08 -1.98 -0.93 114.58 117.18 1n3k h GLU 3 Ca 0.05 -0.12 -0.03 0.00 -1.00 0.00 0.00 59.36 58.26 1n3k h GLU 3 Cb 0.49 -0.21 -0.03 0.00 0.50 0.00 0.00 28.75 29.50 1n3k h GLU 3 CO 0.02 0.79 0.33 -0.92 -1.00 0.00 0.00 179.01 178.23 1n3k h TYR 4 N 1.06 1.01 -0.43 4.33 3.20 -1.81 0.78 116.97 125.11 1n3k h TYR 4 Ca 0.27 -0.05 0.02 0.00 3.14 0.00 0.00 58.73 62.11 1n3k h TYR 4 Cb 0.03 -0.31 -0.03 0.00 1.54 0.00 0.00 36.73 37.96 1n3k h TYR 4 CO 0.00 0.75 0.26 0.78 -1.64 0.00 0.00 178.16 178.31 1n3k h GLY 5 N 0.98 0.60 1.35 1.82 0.00 0.44 -1.04 103.07 107.24 1n3k h GLY 5 Ca 0.24 -0.20 -0.14 0.00 0.00 0.00 0.00 47.33 47.24 1n3k h GLY 5 CO -0.03 0.17 -0.36 -0.84 0.00 0.00 0.00 176.54 175.49 1n3k h THR 6 N 0.52 1.29 0.14 4.70 2.02 -0.85 -1.39 112.91 119.34 1n3k h THR 6 Ca 0.17 -1.52 0.02 0.00 0.77 0.00 0.00 66.41 65.85 1n3k h THR 6 Cb 0.00 1.43 -0.04 0.00 -1.74 0.00 0.00 68.15 67.79 1n3k h THR 6 CO -0.07 0.49 -0.42 0.25 0.37 0.00 0.00 175.52 176.14 1n3k h LEU 7 N 0.60 -1.24 -1.17 2.58 5.85 0.13 1.26 115.31 123.32 1n3k h LEU 7 Ca 0.06 0.14 0.01 0.00 0.84 0.00 0.00 57.88 58.92 1n3k h LEU 7 Cb 0.89 0.46 -0.04 0.00 0.37 0.00 0.00 40.66 42.34 1n3k h LEU 7 CO 0.08 -0.50 0.54 -0.07 -0.34 0.00 0.00 178.44 178.15 1n3k h LEU 8 N -0.67 0.96 -0.91 2.25 4.07 -1.19 -1.19 115.31 118.63 1n3k h LEU 8 Ca 0.02 -0.03 -0.07 0.00 0.08 0.00 0.00 57.88 57.87 1n3k h LEU 8 Cb 0.69 -0.24 -0.02 0.00 1.08 0.00 0.00 40.66 42.16 1n3k h LEU 8 CO -0.23 0.71 0.03 -0.61 -1.08 0.00 0.00 178.44 177.25 1n3k h GLN 9 N 1.13 0.83 0.25 1.13 4.15 -0.11 0.63 115.11 123.10 1n3k h GLN 9 Ca 0.30 -0.21 -0.01 0.00 0.77 0.00 0.00 58.65 59.50 1n3k h GLN 9 Cb -0.11 -0.10 0.00 0.00 0.21 0.00 0.00 27.48 27.48 1n3k h GLN 9 CO -0.06 0.81 -0.12 -0.44 -1.93 0.00 0.00 178.83 177.09 1n3k h ASP 10 N 0.78 -0.28 -0.06 -0.69 3.32 0.27 0.81 116.42 120.58 1n3k h ASP 10 Ca 0.15 -0.05 -0.07 0.00 0.02 0.00 0.00 57.03 57.09 1n3k h ASP 10 Cb 0.43 0.07 -0.01 0.00 0.22 0.00 0.00 39.33 40.04 1n3k h ASP 10 CO 0.02 -0.13 -0.15 0.17 -1.72 0.00 0.00 179.24 177.43 1n3k h LEU 11 N -0.42 0.37 -1.20 1.55 8.10 -1.32 -0.27 115.31 122.13 1n3k h LEU 11 Ca -0.03 -0.09 -0.01 0.00 0.11 0.00 0.00 57.88 57.85 1n3k h LEU 11 Cb 0.32 -0.10 -0.03 0.00 -0.44 0.00 0.00 40.66 40.40 1n3k h LEU 11 CO 0.06 0.55 0.37 0.74 -4.11 0.00 0.00 178.44 176.05 1n3k h THR 12 N 0.36 1.20 -0.08 0.15 2.02 -0.32 1.23 112.91 117.46 1n3k h THR 12 Ca 0.07 -0.49 -0.04 0.00 0.77 0.00 0.00 66.41 66.71 1n3k h THR 12 Cb 0.47 0.29 -0.01 0.00 -1.74 0.00 0.00 68.15 67.16 1n3k h THR 12 CO 0.03 0.22 -0.16 0.78 0.37 0.00 0.00 175.52 176.76 1n3k h ASN 13 N 0.93 0.12 -0.02 4.18 2.35 0.24 -0.60 115.58 122.78 1n3k h ASN 13 Ca 0.24 -0.02 0.00 0.00 -0.55 0.00 0.00 56.30 55.97 1n3k h ASN 13 Cb 0.02 -0.03 0.00 0.00 0.05 0.00 0.00 38.32 38.35 1n3k h ASN 13 CO -0.04 0.29 -0.01 0.59 -1.65 0.00 0.00 177.43 176.61 1n3k n ASN 14 N -4.29 2.30 -4.57 5.81 3.02 0.47 -4.87 115.26 113.13 1n3k n ASN 14 Ca -0.01 -1.76 -0.41 0.00 -0.03 0.00 0.00 54.58 52.36 1n3k n ASN 14 Cb 0.26 0.01 -0.07 0.00 -0.61 0.00 0.00 39.78 39.37 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 -2.01 4.94 0.48 2.41 -1.16 0.39 -4.99 121.20 121.26 1n3k s ILE 15 Ca 0.32 0.54 -0.06 0.00 -0.51 0.00 0.00 60.65 60.95 1n3k s ILE 15 Cb 0.20 -4.03 -0.04 0.00 0.61 0.00 0.00 42.46 39.21 1n3k s ILE 15 CO 0.32 -0.26 0.80 0.42 -2.81 0.00 0.00 174.94 173.42 1n3k s THR 16 N 2.59 4.89 0.34 4.00 -4.23 -1.26 -4.77 115.64 117.20 1n3k s THR 16 Ca 0.23 0.27 0.02 0.00 -1.18 0.00 0.00 61.69 61.03 1n3k s THR 16 Cb -0.15 -3.86 0.24 0.00 1.34 0.00 0.00 72.50 70.07 1n3k s THR 16 CO 0.14 -0.85 1.97 0.25 -0.54 0.00 0.00 174.62 175.60 1n3k h LEU 17 N 0.26 0.70 -0.24 4.79 6.46 -1.98 0.10 115.31 125.41 1n3k h LEU 17 Ca -0.47 -0.04 -0.09 0.00 -0.12 0.00 0.00 57.88 57.16 1n3k h LEU 17 Cb 1.20 -0.18 -0.00 0.00 -0.73 0.00 0.00 40.66 40.95 1n3k h LEU 17 CO 0.62 0.56 -0.20 -0.33 -0.62 0.00 0.00 178.44 178.47 1n3k h GLU 18 N 0.81 0.56 -0.76 1.25 5.08 -1.94 -2.90 114.58 116.68 1n3k h GLU 18 Ca 0.21 -0.28 0.04 0.00 -1.00 0.00 0.00 59.36 58.34 1n3k h GLU 18 Cb -0.00 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.20 1n3k h GLU 18 CO -0.04 0.86 0.47 -0.44 -1.00 0.00 0.00 179.01 178.86 1n3k h ASP 19 N 0.26 0.75 -0.82 1.42 3.32 -1.72 -1.91 116.42 117.71 1n3k h ASP 19 Ca 0.04 0.01 0.06 0.00 0.02 0.00 0.00 57.03 57.16 1n3k h ASP 19 Cb 0.74 -0.15 -0.06 0.00 0.22 0.00 0.00 39.33 40.08 1n3k h ASP 19 CO 0.05 0.50 0.51 -0.07 -1.72 0.00 0.00 179.24 178.51 1n3k h LEU 20 N 0.89 0.79 -2.20 1.55 3.38 -0.74 0.58 115.31 119.56 1n3k h LEU 20 Ca 0.32 0.02 0.02 0.00 0.09 0.00 0.00 57.88 58.33 1n3k h LEU 20 Cb 0.09 -0.15 -0.00 0.00 0.09 0.00 0.00 40.66 40.69 1n3k h LEU 20 CO -0.14 0.51 0.07 -0.33 0.09 0.00 0.00 178.44 178.64 1n3k h GLU 21 N 0.92 0.00 -0.07 1.13 5.08 -1.14 1.29 114.58 121.79 1n3k h GLU 21 Ca 0.36 0.00 -0.10 0.00 -1.00 0.00 0.00 59.36 58.62 1n3k h GLU 21 Cb 0.17 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.42 1n3k h GLU 21 CO -0.17 0.00 -0.33 0.37 -1.00 0.00 0.00 179.01 177.88 1n3k h GLN 22 N 0.00 0.35 -0.24 2.33 4.15 -0.74 0.84 115.11 121.80 1n3k h GLN 22 Ca 0.04 -0.28 -0.00 0.00 0.77 0.00 0.00 58.65 59.17 1n3k h GLN 22 Cb 0.17 0.06 -0.01 0.00 0.21 0.00 0.00 27.48 27.91 1n3k h GLN 22 CO -0.00 0.92 0.13 -0.07 -1.93 0.00 0.00 178.83 177.88 1n3k h LEU 23 N -0.13 0.30 -1.04 -2.39 3.38 -0.46 -0.42 115.31 114.55 1n3k h LEU 23 Ca -0.02 -0.08 0.02 0.00 0.09 0.00 0.00 57.88 57.89 1n3k h LEU 23 Cb 0.97 -0.08 -0.05 0.00 0.09 0.00 0.00 40.66 41.60 1n3k h LEU 23 CO 0.07 0.30 0.65 0.11 0.09 0.00 0.00 178.44 179.65 1n3k h LYS 24 N 0.27 1.25 -0.88 1.13 1.57 0.16 0.90 116.57 120.98 1n3k h LYS 24 Ca 0.08 -0.08 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 1n3k h LYS 24 Cb 0.06 -0.28 -0.04 0.00 0.08 0.00 0.00 32.23 32.05 1n3k h LYS 24 CO -0.01 0.83 0.51 0.77 -0.57 0.00 0.00 179.45 180.97 1n3k h SER 25 N 1.29 1.07 0.34 0.86 0.02 0.14 0.60 113.55 117.87 1n3k h SER 25 Ca 0.38 -0.08 -0.15 0.00 -0.84 0.00 0.00 61.79 61.09 1n3k h SER 25 Cb -0.08 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.18 1n3k h SER 25 CO -0.10 0.84 -0.63 0.00 -1.14 0.00 0.00 176.83 175.80 1n3k h ALA 26 N 1.28 0.80 -0.00 3.77 0.00 0.11 -2.86 119.26 122.35 1n3k h ALA 26 Ca 0.31 -0.56 0.00 0.00 0.00 0.00 0.00 54.91 54.67 1n3k h ALA 26 Cb -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.69 1n3k h ALA 26 CO -0.05 0.74 -0.02 0.00 0.00 0.00 0.00 179.25 179.91 1n3k h LYS 28 N 0.64 0.46 0.09 0.00 1.57 0.36 1.73 116.57 121.42 1n3k h LYS 28 Ca 0.00 -0.03 -0.26 0.00 -1.87 0.00 0.00 60.65 58.49 1n3k h LYS 28 Cb 0.21 -0.10 0.01 0.00 0.08 0.00 0.00 32.23 32.42 1n3k h LYS 28 CO 0.00 0.30 -1.14 0.93 -0.57 0.00 0.00 179.45 178.97 1n3k h GLU 29 N 0.47 0.35 0.03 3.15 5.08 -1.81 -3.39 114.58 118.47 1n3k h GLU 29 Ca 0.48 -0.50 -0.23 0.00 -1.00 0.00 0.00 59.36 58.11 1n3k h GLU 29 Cb 1.11 0.17 -0.02 0.00 0.50 0.00 0.00 28.75 30.50 1n3k h GLU 29 CO -0.20 1.19 -1.26 -0.44 -1.00 0.00 0.00 179.01 177.30 1n3k h ASP 30 N 0.15 0.11 -3.19 1.42 3.32 -0.87 -3.47 116.42 113.88 1n3k h ASP 30 Ca -0.12 -0.66 -0.66 0.00 0.02 0.00 0.00 57.03 55.61 1n3k h ASP 30 Cb 1.82 -0.04 -0.14 0.00 0.22 0.00 0.00 39.33 41.19 1n3k h ASP 30 CO 0.19 1.51 -0.59 -0.51 -1.72 0.00 0.00 179.24 178.13 1n3k s ILE 31 N -2.39 4.60 0.32 0.35 -1.16 0.56 -5.08 121.20 118.40 1n3k s ILE 31 Ca -0.26 -0.12 -0.29 0.00 -0.51 0.00 0.00 60.65 59.47 1n3k s ILE 31 Cb 0.05 -2.99 -0.12 0.00 0.61 0.00 0.00 42.46 40.01 1n3k s ILE 31 CO 0.65 0.56 1.43 -2.65 -2.81 0.00 0.00 174.94 172.12 1n3k n PRO 32 N 2.59 2.40 0.08 3.50 -0.02 -1.26 -4.32 135.00 137.97 1n3k n PRO 32 Ca -0.18 0.85 0.02 0.00 -2.02 0.00 0.00 63.50 62.17 1n3k n PRO 32 Cb 0.53 -2.53 0.39 0.00 -0.02 0.00 0.00 33.50 31.88 1n3k n PRO 32 CO 0.00 0.00 0.00 1.03 1.98 0.00 0.00 175.50 178.51 1n3k h SER 33 N 3.43 0.32 0.00 2.55 0.87 -1.92 -0.61 113.55 118.20 1n3k h SER 33 Ca -0.47 -0.05 -0.00 0.00 -1.23 0.00 0.00 61.79 60.04 1n3k h SER 33 Cb 1.26 -0.08 -0.00 0.00 -0.44 0.00 0.00 62.40 63.13 1n3k h SER 33 CO 0.69 0.39 -0.00 -0.08 -0.53 0.00 0.00 176.83 177.29 1n3k h GLU 34 N 0.34 0.00 0.00 2.24 4.57 -2.00 -1.83 114.58 117.90 1n3k h GLU 34 Ca 0.08 0.00 -0.18 0.00 -1.18 0.00 0.00 59.36 58.07 1n3k h GLU 34 Cb 0.25 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 28.80 1n3k h GLU 34 CO 0.01 0.00 -1.82 1.63 -1.18 0.00 0.00 179.01 177.65 1n3k n LYS 35 N -4.30 0.65 0.08 1.92 4.76 -0.60 -4.18 118.16 116.49 1n3k n LYS 35 Ca -0.03 0.06 0.08 0.00 -2.87 0.00 0.00 58.31 55.55 1n3k n LYS 35 Cb 0.09 -1.66 0.54 0.00 -1.84 0.00 0.00 35.03 32.16 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 0.25 -0.75 4.39 0.87 -0.28 -2.13 113.55 115.90 1n3k h SER 36 Ca -0.23 -0.00 -0.00 0.00 -1.23 0.00 0.00 61.79 60.32 1n3k h SER 36 Cb 1.63 -0.06 -0.04 0.00 -0.44 0.00 0.00 62.40 63.49 1n3k h SER 36 CO 0.03 0.17 0.47 -0.33 -0.53 0.00 0.00 176.83 176.64 1n3k h GLU 37 N 0.29 1.01 -0.09 2.24 5.08 -1.68 -1.90 114.58 119.52 1n3k h GLU 37 Ca 0.13 -0.08 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1n3k h GLU 37 Cb 0.16 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 29.19 1n3k h GLU 37 CO -0.03 0.70 0.00 -0.85 -1.00 0.00 0.00 179.01 177.83 1n3k n GLU 38 N -4.40 1.69 -2.74 2.33 0.28 -0.81 -4.60 120.64 112.39 1n3k n GLU 38 Ca 0.08 -1.02 -0.43 0.00 -0.16 0.00 0.00 57.16 55.62 1n3k n GLU 38 Cb 0.06 -1.44 0.00 0.00 1.43 0.00 0.00 31.44 31.49 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 0.24 4.29 0.80 3.84 5.41 -0.72 -4.64 119.36 128.58 1n3k n ILE 39 Ca 0.18 -4.62 0.12 0.00 1.00 0.00 0.00 62.75 59.43 1n3k n ILE 39 Cb 0.34 -2.43 0.20 0.00 -0.71 0.00 0.00 39.64 37.04 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 4.16 0.20 -3.77 1.39 5.66 -1.26 -4.84 114.28 115.82 1n3k n THR 40 Ca 0.38 -0.56 -0.13 0.00 -3.05 0.00 0.00 64.05 60.69 1n3k n THR 40 Cb 0.40 1.15 -0.09 0.00 -1.55 0.00 0.00 70.33 70.24 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 -1.80 0.05 0.49 1.09 -1.32 -1.26 -4.60 115.64 108.29 1n3k s THR 41 Ca 0.33 -0.42 0.14 0.00 -1.21 0.00 0.00 61.69 60.53 1n3k s THR 41 Cb 0.21 -0.58 0.27 0.00 -1.51 0.00 0.00 72.50 70.89 1n3k s THR 41 CO 0.31 -0.23 2.11 1.23 -2.21 0.00 0.00 174.62 175.83 1n3k h GLY 42 N 4.13 0.18 1.02 6.08 0.00 -1.86 0.26 103.07 112.89 1n3k h GLY 42 Ca -0.29 -0.07 -0.08 0.00 0.00 0.00 0.00 47.33 46.89 1n3k h GLY 42 CO 0.39 0.06 -0.00 1.76 0.00 0.00 0.00 176.54 178.75 1n3k h SER 43 N 0.17 0.89 -0.10 0.19 0.02 -1.91 0.37 113.55 113.18 1n3k h SER 43 Ca 0.06 -0.31 -0.05 0.00 -0.84 0.00 0.00 61.79 60.65 1n3k h SER 43 Cb 0.03 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 62.32 1n3k h SER 43 CO -0.01 0.98 -0.07 0.00 -1.14 0.00 0.00 176.83 176.59 1n3k h ALA 44 N 0.94 1.43 0.02 3.77 0.00 -0.96 0.21 119.26 124.68 1n3k h ALA 44 Ca 0.15 -0.20 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 1n3k h ALA 44 Cb 0.52 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1n3k h ALA 44 CO 0.03 0.40 -0.01 2.35 0.00 0.00 0.00 179.25 182.01 1n3k h TRP 45 N 0.37 -0.03 -0.96 0.00 7.01 -0.54 -2.46 115.95 119.34 1n3k h TRP 45 Ca 0.08 -0.00 0.11 0.00 2.11 0.00 0.00 58.89 61.18 1n3k h TRP 45 Cb 0.36 0.01 -0.07 0.00 -2.10 0.00 0.00 29.16 27.35 1n3k h TRP 45 CO 0.01 0.46 0.61 0.74 -2.79 0.00 0.00 178.44 177.47 1n3k h PHE 46 N -0.99 1.06 -0.52 2.65 0.04 -0.23 1.05 116.94 120.00 1n3k h PHE 46 Ca -0.00 0.03 -0.04 0.00 2.80 0.00 0.00 57.97 60.75 1n3k h PHE 46 Cb 0.50 -0.34 -0.02 0.00 2.20 0.00 0.00 35.95 38.29 1n3k h PHE 46 CO 0.13 0.46 0.16 0.77 -0.60 0.00 0.00 178.31 179.23 1n3k h SER 47 N 0.96 0.76 -0.12 2.17 0.02 -0.67 1.41 113.55 118.08 1n3k h SER 47 Ca 0.46 -0.21 -0.01 0.00 -0.84 0.00 0.00 61.79 61.18 1n3k h SER 47 Cb 0.44 -0.20 -0.00 0.00 0.14 0.00 0.00 62.40 62.78 1n3k h SER 47 CO -0.22 0.77 0.02 0.15 -1.14 0.00 0.00 176.83 176.41 1n3k h PHE 48 N 0.71 0.20 -0.55 3.45 3.57 -0.62 0.61 116.94 124.31 1n3k h PHE 48 Ca 0.17 -0.03 0.09 0.00 3.53 0.00 0.00 57.97 61.72 1n3k h PHE 48 Cb 0.28 -0.06 -0.07 0.00 2.79 0.00 0.00 35.95 38.90 1n3k h PHE 48 CO 0.02 0.39 0.17 -0.07 -2.23 0.00 0.00 178.31 176.58 1n3k h LEU 49 N -0.04 0.13 -0.55 0.59 4.07 0.15 0.20 115.31 119.87 1n3k h LEU 49 Ca 0.03 0.08 -0.06 0.00 0.08 0.00 0.00 57.88 58.02 1n3k h LEU 49 Cb 0.29 0.08 -0.02 0.00 1.08 0.00 0.00 40.66 42.09 1n3k h LEU 49 CO 0.00 0.09 0.11 -0.33 -1.08 0.00 0.00 178.44 177.24 1n3k h GLU 50 N 0.33 0.89 -0.07 1.13 5.08 0.22 -2.08 114.58 120.08 1n3k h GLU 50 Ca 0.28 -0.22 0.02 0.00 -1.00 0.00 0.00 59.36 58.43 1n3k h GLU 50 Cb 0.35 -0.11 -0.00 0.00 0.50 0.00 0.00 28.75 29.48 1n3k h GLU 50 CO -0.31 0.85 0.05 0.77 -1.00 0.00 0.00 179.01 179.37 1n3k h SER 51 N 0.78 0.00 -4.57 1.42 0.02 0.18 -3.43 113.55 107.95 1n3k h SER 51 Ca 0.17 0.00 -0.21 0.00 -0.84 0.00 0.00 61.79 60.91 1n3k h SER 51 Cb 0.37 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.90 1n3k h SER 51 CO 0.01 0.00 -0.08 1.41 -1.14 0.00 0.00 176.83 177.03 1n3k n HIS 52 N -4.39 -1.66 -0.56 3.45 8.25 0.55 -5.01 115.22 115.85 1n3k n HIS 52 Ca -0.01 -0.85 -0.16 0.00 -0.26 0.00 0.00 57.72 56.43 1n3k n HIS 52 Cb 0.16 -0.18 0.09 0.00 1.12 0.00 0.00 29.99 31.17 1n3k n HIS 52 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 1n3k n ASN 53 N -2.20 4.61 -0.01 0.41 6.94 -1.26 -4.15 115.26 119.62 1n3k n ASN 53 Ca 0.01 -3.05 0.10 0.00 -0.02 0.00 0.00 54.58 51.63 1n3k n ASN 53 Cb 0.23 -0.82 -0.15 0.00 -2.36 0.00 0.00 39.78 36.69 1n3k n ASN 53 CO 0.00 0.00 0.00 0.29 -1.03 0.00 0.00 177.26 176.52 1n3k n LYS 54 N -0.28 0.52 -3.19 -3.83 4.76 -1.15 -4.92 118.16 110.07 1n3k n LYS 54 Ca 0.36 -0.13 0.01 0.00 -2.87 0.00 0.00 58.31 55.69 1n3k n LYS 54 Cb 0.98 -1.48 -0.02 0.00 -1.84 0.00 0.00 35.03 32.67 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 -3.94 -1.26 0.00 -0.35 0.20 -1.08 -4.74 118.68 107.52 1n3k s LEU 55 Ca -0.02 0.64 -0.07 0.00 0.69 0.00 0.00 54.13 55.36 1n3k s LEU 55 Cb 0.14 1.92 0.13 0.00 -0.43 0.00 0.00 46.19 47.95 1n3k s LEU 55 CO 0.86 -0.28 0.80 0.47 -0.29 0.00 0.00 176.35 177.91 1n3k n ASP 56 N 5.41 0.34 0.18 3.68 8.00 -1.20 -4.01 116.55 128.95 1n3k n ASP 56 Ca -0.01 -1.46 0.14 0.00 0.71 0.00 0.00 54.79 54.17 1n3k n ASP 56 Cb 0.51 -0.59 0.54 0.00 -0.02 0.00 0.00 41.12 41.56 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 -1.99 -3.25 116.57 110.08 1n3k h LYS 57 Ca -0.26 0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.39 1n3k h LYS 57 Cb 0.78 0.00 0.00 0.00 -0.00 0.00 0.00 32.23 33.01 1n3k h LYS 57 CO 0.21 0.00 -0.16 -3.47 -0.00 0.00 0.00 179.45 176.03 1n3k n ASP 58 N -2.58 0.81 -4.43 7.07 2.03 -1.26 -4.75 116.55 113.44 1n3k n ASP 58 Ca 0.02 -0.23 -0.44 0.00 0.52 0.00 0.00 54.79 54.66 1n3k n ASP 58 Cb 0.29 0.63 -0.04 0.00 -0.72 0.00 0.00 41.12 41.28 1n3k n ASP 58 CO 0.00 0.00 0.00 0.20 -1.92 0.00 0.00 177.20 175.48 1n3k s ASN 59 N -0.79 6.33 -0.00 1.67 0.01 -1.23 -4.76 114.94 116.17 1n3k s ASN 59 Ca 0.00 -1.46 0.05 0.00 -0.71 0.00 0.00 52.86 50.74 1n3k s ASN 59 Cb 0.00 -2.38 0.15 0.00 0.41 0.00 0.00 41.25 39.43 1n3k s ASN 59 CO 0.00 -1.22 1.12 0.00 -1.51 0.00 0.00 177.10 175.49 1n3k n LEU 60 N 6.91 2.44 -0.31 0.60 -0.00 -1.26 -3.27 117.00 122.12 1n3k n LEU 60 Ca 0.03 -2.00 0.00 0.00 -0.00 0.00 0.00 56.01 54.04 1n3k n LEU 60 Cb 0.46 -0.11 0.14 0.00 -0.00 0.00 0.00 43.42 43.90 1n3k n LEU 60 CO 0.58 0.61 1.19 0.28 -0.00 0.00 0.00 177.39 180.05 1n3k h SER 61 N 0.95 0.84 -0.26 1.45 0.02 -1.93 0.84 113.55 115.47 1n3k h SER 61 Ca 0.00 0.01 -0.13 0.00 -0.84 0.00 0.00 61.79 60.83 1n3k h SER 61 Cb 0.61 -0.16 -0.00 0.00 0.14 0.00 0.00 62.40 62.99 1n3k h SER 61 CO 0.00 0.54 -0.37 0.22 -1.14 0.00 0.00 176.83 176.09 1n3k h TYR 62 N 0.97 0.86 -0.07 3.45 3.20 -1.85 -2.43 116.97 121.10 1n3k h TYR 62 Ca 0.37 -0.29 -0.05 0.00 3.14 0.00 0.00 58.73 61.90 1n3k h TYR 62 Cb 0.15 -0.17 0.00 0.00 1.54 0.00 0.00 36.73 38.25 1n3k h TYR 62 CO -0.03 1.05 -0.16 -0.84 -1.64 0.00 0.00 178.16 176.54 1n3k h ILE 63 N 0.43 1.41 -0.75 1.81 3.07 -1.75 -2.27 117.51 119.47 1n3k h ILE 63 Ca 0.03 -1.48 0.21 0.00 1.55 0.00 0.00 64.86 65.17 1n3k h ILE 63 Cb 0.95 2.21 -0.03 0.00 -0.27 0.00 0.00 36.82 39.68 1n3k h ILE 63 CO 0.09 0.41 0.54 -0.08 -1.05 0.00 0.00 178.15 178.06 1n3k h GLU 64 N -0.25 0.02 -0.22 0.16 4.81 0.63 0.68 114.58 120.41 1n3k h GLU 64 Ca 0.00 -0.00 -0.11 0.00 -0.13 0.00 0.00 59.36 59.12 1n3k h GLU 64 Cb 0.75 -0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.12 1n3k h GLU 64 CO 0.03 0.01 -0.28 1.25 -0.73 0.00 0.00 179.01 179.30 1n3k h HIS 65 N 0.02 0.71 -0.08 0.92 2.76 -1.13 0.84 115.15 119.19 1n3k h HIS 65 Ca 0.36 -0.23 0.02 0.00 -2.20 0.00 0.00 60.37 58.32 1n3k h HIS 65 Cb 1.40 -0.14 -0.02 0.00 1.55 0.00 0.00 27.41 30.20 1n3k h HIS 65 CO -0.00 0.94 -0.03 0.82 -1.30 0.00 0.00 177.93 178.36 1n3k h ILE 66 N 0.27 0.89 -0.11 6.26 1.08 0.83 1.13 117.51 127.86 1n3k h ILE 66 Ca 0.03 0.00 -0.04 0.00 -0.39 0.00 0.00 64.86 64.46 1n3k h ILE 66 Cb 0.85 0.89 -0.01 0.00 -3.07 0.00 0.00 36.82 35.49 1n3k h ILE 66 CO 0.07 0.00 -0.12 -0.26 -0.69 0.00 0.00 178.15 177.15 1n3k h PHE 67 N -0.02 0.17 0.02 1.37 0.04 -0.88 0.17 116.94 117.81 1n3k h PHE 67 Ca 0.04 -0.01 -0.00 0.00 2.80 0.00 0.00 57.97 60.80 1n3k h PHE 67 Cb 0.08 -0.05 0.00 0.00 2.20 0.00 0.00 35.95 38.18 1n3k h PHE 67 CO -0.14 0.29 -0.01 1.49 -0.60 0.00 0.00 178.31 179.33 1n3k h GLU 68 N 0.16 -0.03 -0.07 1.51 4.81 0.72 -3.25 114.58 118.42 1n3k h GLU 68 Ca 0.03 0.00 -0.05 0.00 -0.13 0.00 0.00 59.36 59.21 1n3k h GLU 68 Cb 0.31 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.69 1n3k h GLU 68 CO 0.02 0.66 -0.20 -0.84 -0.73 0.00 0.00 179.01 177.92 1n3k h ILE 69 N -0.76 1.19 -3.98 2.32 3.07 0.14 -3.42 117.51 116.06 1n3k h ILE 69 Ca -0.00 -0.86 -0.47 0.00 1.55 0.00 0.00 64.86 65.08 1n3k h ILE 69 Cb 0.70 1.36 0.01 0.00 -0.27 0.00 0.00 36.82 38.62 1n3k h ILE 69 CO 0.00 0.26 0.38 -0.94 -1.05 0.00 0.00 178.15 176.80 1n3k s SER 70 N -6.93 6.85 -1.25 2.16 1.04 0.58 -4.93 113.70 111.21 1n3k s SER 70 Ca -0.04 1.93 -0.08 0.00 0.48 0.00 0.00 55.95 58.24 1n3k s SER 70 Cb 0.15 -2.57 -0.04 0.00 0.10 0.00 0.00 66.02 63.66 1n3k s SER 70 CO 0.72 -0.42 2.87 0.54 0.98 0.00 0.00 173.24 177.93 1n3k n ARG 71 N -0.15 3.66 -3.18 4.02 5.12 -1.26 -4.59 116.66 120.28 1n3k n ARG 71 Ca 0.05 -2.42 -0.21 0.00 -1.93 0.00 0.00 57.85 53.34 1n3k n ARG 71 Cb 0.51 -2.61 -0.06 0.00 -1.16 0.00 0.00 32.46 29.14 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 2.73 0.48 0.15 5.56 1.74 -1.26 -4.97 116.66 121.08 1n3k n ARG 72 Ca 0.68 -2.91 0.11 0.00 -0.77 0.00 0.00 57.85 54.95 1n3k n ARG 72 Cb 0.34 -1.46 0.56 0.00 -1.02 0.00 0.00 32.46 30.88 1n3k n ARG 72 CO 0.00 0.00 0.00 -2.30 -1.52 0.00 0.00 177.63 173.81 1n3k n PRO 73 N 2.20 0.13 -0.11 5.56 -0.02 -1.26 -2.54 135.00 138.96 1n3k n PRO 73 Ca 0.23 0.62 -0.11 0.00 -2.02 0.00 0.00 63.50 62.23 1n3k n PRO 73 Cb 0.52 -1.93 -0.03 0.00 -0.02 0.00 0.00 33.50 32.04 1n3k n PRO 73 CO 0.00 0.00 0.00 -0.44 1.98 0.00 0.00 175.50 177.04 1n3k h ASP 74 N 0.00 0.51 -0.16 2.55 3.32 -1.94 0.27 116.42 120.98 1n3k h ASP 74 Ca 0.00 -0.27 -0.08 0.00 0.02 0.00 0.00 57.03 56.70 1n3k h ASP 74 Cb 0.02 -0.14 -0.00 0.00 0.22 0.00 0.00 39.33 39.43 1n3k h ASP 74 CO 0.00 0.66 -0.20 -0.07 -1.72 0.00 0.00 179.24 177.90 1n3k h LEU 75 N 0.34 0.46 -0.72 1.55 4.07 -1.87 -2.95 115.31 116.19 1n3k h LEU 75 Ca 0.09 -0.51 0.07 0.00 0.08 0.00 0.00 57.88 57.61 1n3k h LEU 75 Cb 0.37 -0.13 -0.06 0.00 1.08 0.00 0.00 40.66 41.92 1n3k h LEU 75 CO 0.01 0.87 0.40 0.25 -1.08 0.00 0.00 178.44 178.89 1n3k h LEU 76 N 0.05 0.59 -0.81 1.67 5.85 -1.53 -1.75 115.31 119.38 1n3k h LEU 76 Ca 0.02 0.03 0.08 0.00 0.84 0.00 0.00 57.88 58.86 1n3k h LEU 76 Cb 0.76 -0.08 -0.07 0.00 0.37 0.00 0.00 40.66 41.64 1n3k h LEU 76 CO 0.05 0.37 0.47 0.74 -0.34 0.00 0.00 178.44 179.73 1n3k h THR 77 N 0.73 0.94 -0.58 1.05 2.02 -0.40 0.98 112.91 117.65 1n3k h THR 77 Ca 0.33 -0.28 -0.06 0.00 0.77 0.00 0.00 66.41 67.17 1n3k h THR 77 Cb 0.22 0.06 -0.03 0.00 -1.74 0.00 0.00 68.15 66.66 1n3k h THR 77 CO -0.20 0.15 0.13 0.24 0.37 0.00 0.00 175.52 176.21 1n3k h MET 78 N 0.81 0.91 -0.12 6.66 2.86 -1.16 1.32 114.93 126.20 1n3k h MET 78 Ca 0.38 -0.20 -0.06 0.00 -2.06 0.00 0.00 59.70 57.76 1n3k h MET 78 Cb 0.31 -0.13 -0.00 0.00 0.06 0.00 0.00 31.60 31.84 1n3k h MET 78 CO -0.23 0.82 -0.16 0.28 1.06 0.00 0.00 176.91 178.68 1n3k h VAL 79 N 0.87 1.37 -0.07 -2.22 2.07 -0.64 -1.25 116.25 116.37 1n3k h VAL 79 Ca 0.19 -1.38 -0.01 0.00 0.82 0.00 0.00 66.70 66.32 1n3k h VAL 79 Cb 0.33 2.00 -0.00 0.00 -1.52 0.00 0.00 31.29 32.09 1n3k h VAL 79 CO 0.00 0.40 0.02 0.58 0.02 0.00 0.00 177.57 178.59 1n3k h VAL 80 N -0.09 1.18 -0.73 2.57 2.07 0.12 -2.09 116.25 119.29 1n3k h VAL 80 Ca 0.01 -0.53 0.00 0.00 0.82 0.00 0.00 66.70 67.00 1n3k h VAL 80 Cb 0.72 1.40 -0.04 0.00 -1.52 0.00 0.00 31.29 31.85 1n3k h VAL 80 CO 0.04 0.15 0.47 0.44 0.02 0.00 0.00 177.57 178.69 1n3k h ASP 81 N -0.08 0.84 -0.46 0.57 3.32 0.17 -2.10 116.42 118.68 1n3k h ASP 81 Ca 0.02 -0.03 -0.03 0.00 0.02 0.00 0.00 57.03 57.02 1n3k h ASP 81 Cb 0.22 -0.21 -0.02 0.00 0.22 0.00 0.00 39.33 39.54 1n3k h ASP 81 CO -0.00 0.62 0.19 0.22 -1.72 0.00 0.00 179.24 178.55 1n3k h TYR 82 N 0.99 0.70 -0.60 4.55 5.03 -1.03 0.13 116.97 126.74 1n3k h TYR 82 Ca 0.26 -0.05 0.12 0.00 2.58 0.00 0.00 58.73 61.65 1n3k h TYR 82 Cb -0.09 -0.21 -0.11 0.00 1.55 0.00 0.00 36.73 37.87 1n3k h TYR 82 CO 0.00 0.60 -0.05 -0.09 -1.32 0.00 0.00 178.16 177.29 1n3k h ARG 83 N 0.61 0.07 -0.10 1.82 1.12 -0.67 0.36 114.38 117.59 1n3k h ARG 83 Ca 0.15 -0.00 -0.20 0.00 -1.11 0.00 0.00 59.98 58.82 1n3k h ARG 83 Cb 0.19 -0.02 0.01 0.00 -0.01 0.00 0.00 29.97 30.15 1n3k h ARG 83 CO -0.01 0.05 -0.71 1.15 -3.11 0.00 0.00 179.97 177.33 1n3k h THR 84 N 0.07 1.32 -0.11 0.20 2.02 -1.41 -2.14 112.91 112.87 1n3k h THR 84 Ca 0.31 -1.97 -0.01 0.00 0.77 0.00 0.00 66.41 65.50 1n3k h THR 84 Cb 0.49 2.17 -0.00 0.00 -1.74 0.00 0.00 68.15 69.06 1n3k h THR 84 CO -0.55 0.61 0.03 0.08 0.37 0.00 0.00 175.52 176.06 1n3k h ARG 85 N 0.32 0.16 0.00 6.66 0.11 0.05 0.29 114.38 121.98 1n3k h ARG 85 Ca -0.06 -0.04 -0.10 0.00 0.10 0.00 0.00 59.98 59.89 1n3k h ARG 85 Cb 1.36 -0.02 -0.01 0.00 1.11 0.00 0.00 29.97 32.40 1n3k h ARG 85 CO 0.15 0.31 -0.46 0.28 0.10 0.00 0.00 179.97 180.35 1n3k h VAL 86 N -0.02 1.18 -0.51 0.08 2.07 -0.44 -2.09 116.25 116.52 1n3k h VAL 86 Ca 0.03 -1.66 -0.08 0.00 0.82 0.00 0.00 66.70 65.81 1n3k h VAL 86 Cb 0.22 1.93 -0.02 0.00 -1.52 0.00 0.00 31.29 31.90 1n3k h VAL 86 CO -0.00 0.45 -0.02 0.25 0.02 0.00 0.00 177.57 178.27 1n3k h LEU 87 N 0.00 0.85 -1.08 2.57 7.12 -1.00 0.96 115.31 124.73 1n3k h LEU 87 Ca -0.00 -0.23 -0.01 0.00 0.13 0.00 0.00 57.88 57.76 1n3k h LEU 87 Cb 0.90 -0.23 -0.00 0.00 -0.53 0.00 0.00 40.66 40.80 1n3k h LEU 87 CO 0.06 0.93 -0.07 0.50 -0.13 0.00 0.00 178.44 179.73 1n3k h LYS 88 N 0.81 0.00 0.00 1.25 1.63 0.20 -2.72 116.57 117.73 1n3k h LYS 88 Ca 0.15 0.00 -0.06 0.00 -0.85 0.00 0.00 60.65 59.89 1n3k h LYS 88 Cb 0.52 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 32.14 1n3k h LYS 88 CO 0.03 0.07 -0.56 0.82 -3.45 0.00 0.00 179.45 176.35 1n3k h ILE 89 N 0.00 0.41 -0.83 2.00 2.04 -0.70 -3.37 117.51 117.06 1n3k h ILE 89 Ca -0.00 -1.44 -0.72 0.00 1.00 0.00 0.00 64.86 63.70 1n3k h ILE 89 Cb 0.68 0.91 -0.09 0.00 -0.74 0.00 0.00 36.82 37.59 1n3k h ILE 89 CO 0.01 0.14 2.76 -1.20 0.00 0.00 0.00 178.15 179.86 1n3k n SER 90 N -4.60 7.55 -4.56 1.72 7.64 0.32 -4.91 113.62 116.79 1n3k n SER 90 Ca -0.13 -2.98 -0.30 0.00 1.01 0.00 0.00 58.87 56.48 1n3k n SER 90 Cb 0.34 -1.44 -0.05 0.00 -1.01 0.00 0.00 64.21 62.05 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 0.15 2.71 0.24 1.43 2.02 -1.03 -4.71 118.70 119.51 1n3k s GLU 91 Ca 0.55 -0.31 -0.21 0.00 0.02 0.00 0.00 54.97 55.03 1n3k s GLU 91 Cb 0.17 -5.02 -0.08 0.00 0.10 0.00 0.00 34.13 29.29 1n3k s GLU 91 CO -0.07 -3.14 0.76 -1.21 0.02 0.00 0.00 175.26 171.62 1n3k s GLU 92 N 6.72 4.30 -0.15 1.61 2.02 -1.26 -4.99 118.70 126.95 1n3k s GLU 92 Ca 0.66 0.94 0.16 0.00 0.02 0.00 0.00 54.97 56.75 1n3k s GLU 92 Cb -0.06 -2.87 -0.22 0.00 0.10 0.00 0.00 34.13 31.07 1n3k s GLU 92 CO 0.00 0.38 0.10 -0.25 0.02 0.00 0.00 175.26 175.51 1n3k n ASP 93 N 0.70 0.74 -1.48 -0.19 8.00 -1.26 -4.38 116.55 118.68 1n3k n ASP 93 Ca -0.02 0.00 0.06 0.00 0.71 0.00 0.00 54.79 55.54 1n3k n ASP 93 Cb 0.51 1.04 0.30 0.00 -0.02 0.00 0.00 41.12 42.95 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 -2.58 3.70 -0.05 -1.24 1.02 -1.26 -4.35 120.64 115.88 1n3k n GLU 94 Ca -0.25 -2.37 -0.15 0.00 -0.02 0.00 0.00 57.16 54.37 1n3k n GLU 94 Cb 0.99 -1.97 -0.07 0.00 -0.02 0.00 0.00 31.44 30.37 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 3.16 0.57 -0.02 -4.62 5.85 -2.00 -3.10 115.31 115.16 1n3k h LEU 95 Ca 0.00 -0.58 0.00 0.00 0.84 0.00 0.00 57.88 58.14 1n3k h LEU 95 Cb 1.48 -0.17 0.00 0.00 0.37 0.00 0.00 40.66 42.34 1n3k h LEU 95 CO 0.31 1.05 -0.02 -0.90 -0.34 0.00 0.00 178.44 178.54 1n3k n ASP 96 N -4.32 0.05 -4.61 1.25 5.68 -1.26 -4.77 116.55 108.56 1n3k n ASP 96 Ca -0.07 -0.03 -0.43 0.00 -0.50 0.00 0.00 54.79 53.76 1n3k n ASP 96 Cb 0.52 -0.31 -0.02 0.00 -1.14 0.00 0.00 41.12 40.17 1n3k n ASP 96 CO 0.00 0.00 0.00 0.42 -1.33 0.00 0.00 177.20 176.29 1n3k s THR 97 N -2.67 4.28 -1.44 2.12 -4.23 -1.17 -4.88 115.64 107.64 1n3k s THR 97 Ca 0.25 1.37 0.11 0.00 -1.18 0.00 0.00 61.69 62.24 1n3k s THR 97 Cb 0.20 -4.51 0.41 0.00 1.34 0.00 0.00 72.50 69.94 1n3k s THR 97 CO 0.48 -0.82 1.28 0.29 -0.54 0.00 0.00 174.62 175.31 1n3k n LYS 98 N 7.54 2.48 -2.77 3.99 4.76 -1.26 -4.92 118.16 127.98 1n3k n LYS 98 Ca 0.12 -1.65 -0.40 0.00 -2.87 0.00 0.00 58.31 53.52 1n3k n LYS 98 Cb 0.48 -1.57 -0.06 0.00 -1.84 0.00 0.00 35.03 32.04 1n3k n LYS 98 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 1n3k s LEU 99 N -1.23 4.61 0.00 -0.35 1.43 -1.26 -5.03 118.68 116.85 1n3k s LEU 99 Ca 0.30 1.88 0.00 0.00 -1.03 0.00 0.00 54.13 55.28 1n3k s LEU 99 Cb 0.18 -3.57 0.00 0.00 0.03 0.00 0.00 46.19 42.84 1n3k s LEU 99 CO 0.15 0.12 0.00 0.35 0.23 0.00 0.00 176.35 177.20 1n3k n THR 100 N 1.77 0.00 -2.67 5.49 -2.24 -1.26 -4.79 114.28 110.57 1n3k n THR 100 Ca -0.02 0.00 -0.43 0.00 -2.27 0.00 0.00 64.05 61.33 1n3k n THR 100 Cb 0.48 -0.49 0.00 0.00 -2.10 0.00 0.00 70.33 68.22 1n3k n THR 100 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1n3k n ARG 101 N -0.44 3.52 -3.20 -0.78 5.12 -1.26 -4.77 116.66 114.85 1n3k n ARG 101 Ca 0.00 -3.73 -0.23 0.00 -1.93 0.00 0.00 57.85 51.96 1n3k n ARG 101 Cb 0.00 -2.96 -0.06 0.00 -1.16 0.00 0.00 32.46 28.28 1n3k n ARG 101 CO 0.00 0.00 0.00 -0.89 -1.93 0.00 0.00 177.63 174.81 1n3k n ILE 102 N 3.88 0.45 -0.26 0.55 -0.00 -1.26 -4.95 119.36 117.77 1n3k n ILE 102 Ca 0.38 -4.58 0.33 0.00 -0.00 0.00 0.00 62.75 58.87 1n3k n ILE 102 Cb 0.39 -1.41 0.68 0.00 -0.00 0.00 0.00 39.64 39.30 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 3.61 0.00 -0.53 0.38 0.13 -1.85 1.25 132.00 134.99 1n3k h PRO 103 Ca 0.11 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 65.19 1n3k h PRO 103 Cb 0.82 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.93 1n3k h PRO 103 CO 0.58 0.00 0.15 0.77 -0.23 0.00 0.00 178.00 179.27 1n3k h SER 104 N 0.00 0.74 0.00 1.44 0.02 -2.00 -3.38 113.55 110.37 1n3k h SER 104 Ca 0.52 -0.12 -0.07 0.00 -0.84 0.00 0.00 61.79 61.29 1n3k h SER 104 Cb 2.42 -0.19 -0.01 0.00 0.14 0.00 0.00 62.40 64.76 1n3k h SER 104 CO -0.01 0.71 -0.83 0.00 -1.14 0.00 0.00 176.83 175.56 1n3k n ALA 105 N -2.46 2.21 -1.83 3.77 0.00 0.23 -5.02 120.51 117.41 1n3k n ALA 105 Ca 0.04 -0.36 -0.40 0.00 0.00 0.00 0.00 53.44 52.71 1n3k n ALA 105 Cb 0.21 0.23 -0.06 0.00 0.00 0.00 0.00 19.45 19.83 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 -2.30 4.81 -0.25 0.00 -0.14 0.37 -5.03 119.74 117.20 1n3k s LYS 106 Ca -0.13 1.52 -0.14 0.00 -1.36 0.00 0.00 55.97 55.86 1n3k s LYS 106 Cb 0.03 -3.28 -0.04 0.00 -1.68 0.00 0.00 37.83 32.86 1n3k s LYS 106 CO 0.18 0.44 0.34 0.15 -0.76 0.00 0.00 175.35 175.69 1n3k s LYS 107 N -1.02 4.06 0.96 1.68 1.02 -1.26 -3.37 119.74 121.81 1n3k s LYS 107 Ca 0.42 0.02 -0.11 0.00 0.02 0.00 0.00 55.97 56.32 1n3k s LYS 107 Cb -0.26 -3.61 0.17 0.00 -0.52 0.00 0.00 37.83 33.61 1n3k s LYS 107 CO 0.33 -0.16 1.11 1.52 -0.92 0.00 0.00 175.35 177.22 1n3k s TYR 108 N 1.71 1.71 -1.27 3.18 -0.85 -1.26 -4.94 117.35 115.62 1n3k s TYR 108 Ca 0.15 1.57 0.19 0.00 -0.52 0.00 0.00 57.07 58.46 1n3k s TYR 108 Cb -0.15 -3.24 0.66 0.00 0.38 0.00 0.00 41.96 39.62 1n3k s TYR 108 CO 0.09 -2.94 1.57 1.63 -1.52 0.00 0.00 175.55 174.38 1n3k n LYS 109 N -4.31 3.40 0.12 -3.49 5.02 -1.26 -4.24 118.16 113.40 1n3k n LYS 109 Ca 0.09 -2.77 0.05 0.00 -2.02 0.00 0.00 58.31 53.66 1n3k n LYS 109 Cb 0.53 -1.77 0.50 0.00 -0.02 0.00 0.00 35.03 34.28 1n3k n LYS 109 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 1n3k h ASP 110 N 3.88 0.25 -3.36 4.39 3.32 -2.04 -3.38 116.42 119.47 1n3k h ASP 110 Ca 0.00 -0.01 -0.57 0.00 0.02 0.00 0.00 57.03 56.47 1n3k h ASP 110 Cb 1.29 -0.06 -0.06 0.00 0.22 0.00 0.00 39.33 40.71 1n3k h ASP 110 CO 0.16 0.21 0.13 -0.63 -1.72 0.00 0.00 179.24 177.39 1n3k s ILE 111 N -5.22 5.02 -0.46 0.35 1.09 -1.26 -5.02 121.20 115.70 1n3k s ILE 111 Ca -0.07 1.43 -0.24 0.00 -1.10 0.00 0.00 60.65 60.68 1n3k s ILE 111 Cb 0.17 -4.04 0.03 0.00 -1.06 0.00 0.00 42.46 37.56 1n3k s ILE 111 CO 0.71 0.21 0.83 -0.63 -0.10 0.00 0.00 174.94 175.95 1n3k s ILE 112 N 1.11 4.59 -0.38 2.92 -1.09 -1.26 -5.01 121.20 122.08 1n3k s ILE 112 Ca 0.36 0.48 -0.17 0.00 -2.23 0.00 0.00 60.65 59.10 1n3k s ILE 112 Cb -0.17 -4.37 0.00 0.00 -1.58 0.00 0.00 42.46 36.34 1n3k s ILE 112 CO 0.16 -0.78 0.44 -0.13 -1.23 0.00 0.00 174.94 173.40 1n3k s ARG 113 N 3.45 3.39 0.00 2.79 1.81 -1.26 -5.06 118.95 124.07 1n3k s ARG 113 Ca 0.32 -0.48 -0.24 0.00 -1.72 0.00 0.00 55.73 53.60 1n3k s ARG 113 Cb -0.12 -3.87 -0.05 0.00 -0.45 0.00 0.00 34.95 30.46 1n3k s ARG 113 CO 0.23 -0.70 0.73 -0.65 -0.68 0.00 0.00 175.30 174.24 1n3k s GLN 114 N 2.19 4.46 0.00 3.54 1.11 -1.26 -4.95 119.66 124.75 1n3k s GLN 114 Ca 0.14 0.99 0.22 0.00 0.01 0.00 0.00 55.36 56.71 1n3k s GLN 114 Cb -0.16 -3.39 1.03 0.00 -1.01 0.00 0.00 33.01 29.48 1n3k s GLN 114 CO 0.13 0.22 1.70 -0.35 0.01 0.00 0.00 175.29 177.00 1n3k n PRO 115 N 3.12 0.19 -2.47 2.91 -0.04 -1.26 -4.57 135.00 132.88 1n3k n PRO 115 Ca -0.02 0.10 -0.39 0.00 -0.04 0.00 0.00 63.50 63.15 1n3k n PRO 115 Cb 0.51 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 32.43 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 -2.74 6.21 -1.12 3.54 0.01 -1.26 -4.88 113.70 113.46 1n3k s SER 116 Ca 0.17 -1.10 -0.21 0.00 1.31 0.00 0.00 55.95 56.12 1n3k s SER 116 Cb 0.14 -2.57 -0.07 0.00 0.21 0.00 0.00 66.02 63.74 1n3k s SER 116 CO 0.36 -1.77 1.92 -1.84 0.41 0.00 0.00 173.24 172.32 1n3k n GLU 117 N 8.99 1.97 0.00 12.44 0.28 -1.26 -4.70 120.64 138.35 1n3k n GLU 117 Ca 0.28 -2.46 0.09 0.00 -0.16 0.00 0.00 57.16 54.91 1n3k n GLU 117 Cb 0.50 -3.43 0.47 0.00 1.43 0.00 0.00 31.44 30.41 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 7.76 0.36 0.04 3.44 1.02 -1.26 -2.85 120.64 129.15 1n3k n GLU 118 Ca 0.48 0.08 -0.06 0.00 -0.02 0.00 0.00 57.16 57.64 1n3k n GLU 118 Cb 0.44 -1.50 -0.04 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 -0.19 -0.81 3.49 4.81 -2.02 -3.32 114.58 116.54 1n3k h GLU 119 Ca 0.00 0.01 -0.15 0.00 -0.13 0.00 0.00 59.36 59.09 1n3k h GLU 119 Cb 0.10 0.04 -0.09 0.00 0.63 0.00 0.00 28.75 29.44 1n3k h GLU 119 CO 0.00 0.04 0.19 0.44 -0.73 0.00 0.00 179.01 178.95 1n3k n ILE 120 N -4.89 2.31 1.95 2.32 -5.35 -1.24 -4.33 119.36 110.13 1n3k n ILE 120 Ca -0.04 -1.20 0.16 0.00 -0.27 0.00 0.00 62.75 61.39 1n3k n ILE 120 Cb 0.16 -0.44 0.93 0.00 -1.74 0.00 0.00 39.64 38.56 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 0.01 0.00 -0.04 7.28 0.13 -1.13 -3.85 119.36 121.76 1n3k n ILE 121 Ca 0.30 0.00 -0.15 0.00 -1.10 0.00 0.00 62.75 61.80 1n3k n ILE 121 Cb 1.13 -0.50 -0.09 0.00 -0.84 0.00 0.00 39.64 39.34 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 0.38 0.00 9.51 1.57 -1.84 -3.30 116.57 122.90 1n3k h LYS 122 Ca 0.00 -0.28 -0.17 0.00 -1.87 0.00 0.00 60.65 58.33 1n3k h LYS 122 Cb 0.02 0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.35 1n3k h LYS 122 CO 0.00 0.90 -0.81 1.25 -0.57 0.00 0.00 179.45 180.23 1n3k h LEU 123 N -0.06 0.00 -9.51 2.94 5.85 -1.94 -3.45 115.31 109.14 1n3k h LEU 123 Ca -0.01 0.00 -0.53 0.00 0.84 0.00 0.00 57.88 58.18 1n3k h LEU 123 Cb 0.93 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.96 1n3k h LEU 123 CO 0.07 0.81 0.50 0.00 -0.34 0.00 0.00 178.44 179.47 1n3k s ALA 124 N -2.92 3.34 -1.05 1.25 0.00 -1.24 -4.99 121.76 116.15 1n3k s ALA 124 Ca 0.01 0.77 -0.05 0.00 0.00 0.00 0.00 51.96 52.70 1n3k s ALA 124 Cb 0.10 -3.40 0.29 0.00 0.00 0.00 0.00 23.12 20.11 1n3k s ALA 124 CO 0.79 -0.33 1.26 -0.35 0.00 0.00 0.00 175.76 177.13 1n3k n PRO 125 N 3.54 3.91 -2.09 0.00 -0.04 -1.26 -4.94 135.00 134.12 1n3k n PRO 125 Ca 0.07 -4.53 -0.43 0.00 -0.04 0.00 0.00 63.50 58.57 1n3k n PRO 125 Cb 0.47 -2.50 -0.03 0.00 -0.04 0.00 0.00 33.50 31.41 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 -2.20 3.97 -0.11 0.54 0.04 -1.26 -4.91 135.00 131.07 1n3k s PRO 126 Ca 0.31 1.88 -0.06 0.00 0.04 0.00 0.00 61.00 63.17 1n3k s PRO 126 Cb -0.00 -4.00 -0.21 0.00 0.04 0.00 0.00 34.50 30.33 1n3k s PRO 126 CO 0.02 -1.09 3.47 -0.35 0.04 0.00 0.00 177.00 179.09 1n3k n PRO 127 N 7.39 2.10 -2.98 0.56 -0.04 -1.26 -4.93 135.00 135.84 1n3k n PRO 127 Ca 0.18 -1.26 -0.37 0.00 -0.04 0.00 0.00 63.50 62.02 1n3k n PRO 127 Cb 0.44 -2.04 -0.06 0.00 -0.04 0.00 0.00 33.50 31.80 1n3k n PRO 127 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1n3k s LYS 128 N 0.55 4.38 0.25 0.54 -0.14 -1.26 -5.03 119.74 119.04 1n3k s LYS 128 Ca 0.66 1.04 -0.30 0.00 -1.36 0.00 0.00 55.97 56.01 1n3k s LYS 128 Cb 0.33 -2.87 -0.09 0.00 -1.68 0.00 0.00 37.83 33.52 1n3k s LYS 128 CO -0.04 0.36 1.22 0.21 -0.76 0.00 0.00 175.35 176.35 1n3k s LYS 129 N -1.97 4.47 0.00 1.68 2.20 -1.26 -5.29 119.74 119.57 1n3k s LYS 129 Ca 0.45 1.99 0.32 0.00 -0.36 0.00 0.00 55.97 58.36 1n3k s LYS 129 Cb -0.18 -3.17 1.81 0.00 -1.51 0.00 0.00 37.83 34.79 1n3k s LYS 129 CO 0.22 -0.07 2.18 0.00 -0.36 0.00 0.00 175.35 177.32