#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 0.72 -0.59 3.04 0.00 -1.99 -0.89 119.26 119.56 1n3k h ALA 2 Ca 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 54.91 54.49 1n3k h ALA 2 Cb 0.00 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.63 1n3k h ALA 2 CO 0.00 0.66 0.37 0.93 0.00 0.00 0.00 179.25 181.21 1n3k h GLU 3 N 0.69 0.79 -0.66 0.00 5.08 -1.98 -0.20 114.58 118.30 1n3k h GLU 3 Ca 0.07 -0.06 -0.03 0.00 -1.00 0.00 0.00 59.36 58.34 1n3k h GLU 3 Cb 0.88 -0.17 -0.03 0.00 0.50 0.00 0.00 28.75 29.94 1n3k h GLU 3 CO 0.08 0.55 0.28 -0.92 -1.00 0.00 0.00 179.01 178.00 1n3k h TYR 4 N 0.79 0.98 -0.46 4.33 3.20 -1.81 0.59 116.97 124.60 1n3k h TYR 4 Ca 0.21 -0.06 0.01 0.00 3.14 0.00 0.00 58.73 62.03 1n3k h TYR 4 Cb -0.05 -0.30 -0.03 0.00 1.54 0.00 0.00 36.73 37.89 1n3k h TYR 4 CO -0.03 0.76 0.29 0.78 -1.64 0.00 0.00 178.16 178.32 1n3k h GLY 5 N 0.92 0.65 1.31 1.82 0.00 -0.41 -1.14 103.07 106.23 1n3k h GLY 5 Ca 0.22 -0.22 -0.12 0.00 0.00 0.00 0.00 47.33 47.21 1n3k h GLY 5 CO -0.02 0.20 -0.25 -0.84 0.00 0.00 0.00 176.54 175.63 1n3k h THR 6 N 0.58 1.27 0.12 4.70 2.02 -0.76 -1.00 112.91 119.85 1n3k h THR 6 Ca 0.18 -1.38 0.02 0.00 0.77 0.00 0.00 66.41 65.99 1n3k h THR 6 Cb -0.02 1.25 -0.04 0.00 -1.74 0.00 0.00 68.15 67.60 1n3k h THR 6 CO -0.06 0.46 -0.37 0.25 0.37 0.00 0.00 175.52 176.16 1n3k h LEU 7 N 0.68 -1.09 -1.08 2.58 5.85 0.86 1.31 115.31 124.41 1n3k h LEU 7 Ca 0.09 0.12 0.01 0.00 0.84 0.00 0.00 57.88 58.94 1n3k h LEU 7 Cb 0.78 0.41 -0.05 0.00 0.37 0.00 0.00 40.66 42.17 1n3k h LEU 7 CO 0.06 -0.45 0.62 -0.07 -0.34 0.00 0.00 178.44 178.26 1n3k h LEU 8 N -0.61 1.07 -0.79 2.25 4.07 -1.17 -1.40 115.31 118.73 1n3k h LEU 8 Ca 0.03 -0.03 -0.06 0.00 0.08 0.00 0.00 57.88 57.90 1n3k h LEU 8 Cb 0.64 -0.27 -0.03 0.00 1.08 0.00 0.00 40.66 42.08 1n3k h LEU 8 CO -0.22 0.78 0.18 -0.61 -1.08 0.00 0.00 178.44 177.49 1n3k h GLN 9 N 1.27 1.09 0.08 1.13 4.15 0.01 0.12 115.11 122.96 1n3k h GLN 9 Ca 0.34 -0.25 -0.00 0.00 0.77 0.00 0.00 58.65 59.51 1n3k h GLN 9 Cb -0.14 -0.15 0.00 0.00 0.21 0.00 0.00 27.48 27.40 1n3k h GLN 9 CO -0.08 0.96 -0.04 -0.44 -1.93 0.00 0.00 178.83 177.30 1n3k h ASP 10 N 1.04 -0.09 -0.04 -0.69 3.32 0.27 0.91 116.42 121.14 1n3k h ASP 10 Ca 0.22 -0.04 -0.08 0.00 0.02 0.00 0.00 57.03 57.15 1n3k h ASP 10 Cb 0.34 0.02 -0.01 0.00 0.22 0.00 0.00 39.33 39.90 1n3k h ASP 10 CO -0.00 -0.02 -0.19 0.17 -1.72 0.00 0.00 179.24 177.47 1n3k h LEU 11 N -0.15 0.40 -1.20 1.55 8.10 -1.28 -0.54 115.31 122.20 1n3k h LEU 11 Ca -0.01 -0.12 -0.00 0.00 0.11 0.00 0.00 57.88 57.86 1n3k h LEU 11 Cb 0.12 -0.11 -0.04 0.00 -0.44 0.00 0.00 40.66 40.20 1n3k h LEU 11 CO 0.02 0.61 0.45 0.74 -4.11 0.00 0.00 178.44 176.15 1n3k h THR 12 N 0.37 1.20 -0.26 0.15 2.02 -0.01 1.10 112.91 117.49 1n3k h THR 12 Ca 0.06 -0.44 -0.06 0.00 0.77 0.00 0.00 66.41 66.74 1n3k h THR 12 Cb 0.56 0.16 -0.01 0.00 -1.74 0.00 0.00 68.15 67.11 1n3k h THR 12 CO 0.04 0.21 -0.08 0.78 0.37 0.00 0.00 175.52 176.84 1n3k h ASN 13 N 1.01 0.39 -0.18 4.18 2.35 0.23 -0.78 115.58 122.79 1n3k h ASN 13 Ca 0.27 -0.08 0.00 0.00 -0.55 0.00 0.00 56.30 55.93 1n3k h ASN 13 Cb -0.05 -0.10 0.00 0.00 0.05 0.00 0.00 38.32 38.22 1n3k h ASN 13 CO -0.05 0.52 0.00 0.59 -1.65 0.00 0.00 177.43 176.84 1n3k n ASN 14 N -4.25 2.22 -4.60 5.81 3.02 0.28 -4.86 115.26 112.87 1n3k n ASN 14 Ca 0.00 -1.78 -0.40 0.00 -0.03 0.00 0.00 54.58 52.37 1n3k n ASN 14 Cb 0.28 -0.11 -0.08 0.00 -0.61 0.00 0.00 39.78 39.25 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 -1.77 5.07 0.41 2.41 -1.16 0.35 -4.97 121.20 121.54 1n3k s ILE 15 Ca 0.34 0.67 -0.05 0.00 -0.51 0.00 0.00 60.65 61.10 1n3k s ILE 15 Cb 0.20 -3.85 -0.04 0.00 0.61 0.00 0.00 42.46 39.38 1n3k s ILE 15 CO 0.29 0.01 0.70 0.42 -2.81 0.00 0.00 174.94 173.55 1n3k s THR 16 N 2.30 4.94 0.35 4.00 -4.23 -1.26 -4.84 115.64 116.90 1n3k s THR 16 Ca 0.19 0.12 0.02 0.00 -1.18 0.00 0.00 61.69 60.85 1n3k s THR 16 Cb -0.16 -3.82 0.26 0.00 1.34 0.00 0.00 72.50 70.12 1n3k s THR 16 CO 0.11 -0.66 2.01 0.25 -0.54 0.00 0.00 174.62 175.79 1n3k h LEU 17 N 0.73 0.73 -0.22 4.79 7.12 -1.98 0.16 115.31 126.64 1n3k h LEU 17 Ca -0.48 -0.02 -0.08 0.00 0.13 0.00 0.00 57.88 57.44 1n3k h LEU 17 Cb 1.20 -0.18 -0.00 0.00 -0.53 0.00 0.00 40.66 41.15 1n3k h LEU 17 CO 0.63 0.53 -0.16 -0.33 -0.13 0.00 0.00 178.44 178.98 1n3k h GLU 18 N 0.86 0.49 -0.93 1.25 5.08 -1.97 -2.77 114.58 116.59 1n3k h GLU 18 Ca 0.23 -0.24 0.01 0.00 -1.00 0.00 0.00 59.36 58.36 1n3k h GLU 18 Cb -0.09 -0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.11 1n3k h GLU 18 CO -0.05 0.80 0.61 -0.44 -1.00 0.00 0.00 179.01 178.93 1n3k h ASP 19 N 0.18 1.06 -0.60 1.42 3.32 -1.71 -2.38 116.42 117.71 1n3k h ASP 19 Ca 0.04 -0.03 0.03 0.00 0.02 0.00 0.00 57.03 57.10 1n3k h ASP 19 Cb 0.68 -0.27 -0.04 0.00 0.22 0.00 0.00 39.33 39.93 1n3k h ASP 19 CO 0.04 0.77 0.36 -0.07 -1.72 0.00 0.00 179.24 178.62 1n3k h LEU 20 N 1.26 0.57 -2.29 1.55 3.38 -0.63 0.45 115.31 119.59 1n3k h LEU 20 Ca 0.34 0.01 0.02 0.00 0.09 0.00 0.00 57.88 58.34 1n3k h LEU 20 Cb -0.14 -0.11 -0.00 0.00 0.09 0.00 0.00 40.66 40.50 1n3k h LEU 20 CO -0.07 0.39 0.06 -0.33 0.09 0.00 0.00 178.44 178.58 1n3k h GLU 21 N 0.69 0.00 -0.05 1.13 5.08 -1.14 1.14 114.58 121.44 1n3k h GLU 21 Ca 0.25 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.54 1n3k h GLU 21 Cb 0.07 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.32 1n3k h GLU 21 CO -0.12 0.00 -0.25 0.37 -1.00 0.00 0.00 179.01 178.01 1n3k h GLN 22 N 0.00 0.25 -0.40 2.33 4.15 -0.72 0.53 115.11 121.25 1n3k h GLN 22 Ca 0.03 -0.21 -0.00 0.00 0.77 0.00 0.00 58.65 59.24 1n3k h GLN 22 Cb 0.16 0.04 -0.02 0.00 0.21 0.00 0.00 27.48 27.87 1n3k h GLN 22 CO -0.00 0.86 0.24 -0.07 -1.93 0.00 0.00 178.83 177.94 1n3k h LEU 23 N -0.29 0.47 -0.75 -2.39 3.38 -0.04 0.13 115.31 115.82 1n3k h LEU 23 Ca -0.02 -0.05 0.01 0.00 0.09 0.00 0.00 57.88 57.92 1n3k h LEU 23 Cb 0.91 -0.12 -0.04 0.00 0.09 0.00 0.00 40.66 41.50 1n3k h LEU 23 CO 0.05 0.38 0.49 0.11 0.09 0.00 0.00 178.44 179.56 1n3k h LYS 24 N 0.53 0.96 -0.70 1.13 1.57 0.13 1.04 116.57 121.23 1n3k h LYS 24 Ca 0.14 -0.06 -0.04 0.00 -1.87 0.00 0.00 60.65 58.83 1n3k h LYS 24 Cb -0.01 -0.22 -0.03 0.00 0.08 0.00 0.00 32.23 32.05 1n3k h LYS 24 CO -0.03 0.64 0.29 0.77 -0.57 0.00 0.00 179.45 180.55 1n3k h SER 25 N 0.99 0.95 0.04 0.86 0.02 0.67 0.70 113.55 117.78 1n3k h SER 25 Ca 0.28 -0.16 -0.11 0.00 -0.84 0.00 0.00 61.79 60.96 1n3k h SER 25 Cb -0.08 -0.25 -0.01 0.00 0.14 0.00 0.00 62.40 62.20 1n3k h SER 25 CO -0.07 0.85 -0.34 0.00 -1.14 0.00 0.00 176.83 176.13 1n3k h ALA 26 N 1.13 1.04 -0.00 3.77 0.00 0.07 -1.86 119.26 123.41 1n3k h ALA 26 Ca 0.23 -0.39 0.00 0.00 0.00 0.00 0.00 54.91 54.75 1n3k h ALA 26 Cb 0.19 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1n3k h ALA 26 CO -0.02 0.59 -0.03 0.00 0.00 0.00 0.00 179.25 179.79 1n3k h LYS 28 N 0.68 0.13 0.25 0.00 5.09 0.12 1.60 116.57 124.43 1n3k h LYS 28 Ca 0.00 -0.01 -0.33 0.00 0.09 0.00 0.00 60.65 60.40 1n3k h LYS 28 Cb 0.23 -0.03 0.04 0.00 0.10 0.00 0.00 32.23 32.56 1n3k h LYS 28 CO 0.00 0.08 -1.48 0.93 -2.09 0.00 0.00 179.45 176.89 1n3k h GLU 29 N 0.13 0.52 0.10 0.07 5.08 -1.78 -3.40 114.58 115.30 1n3k h GLU 29 Ca 0.47 -0.89 -0.29 0.00 -1.00 0.00 0.00 59.36 57.65 1n3k h GLU 29 Cb 1.64 0.33 -0.01 0.00 0.50 0.00 0.00 28.75 31.22 1n3k h GLU 29 CO -0.08 1.43 -1.50 -0.44 -1.00 0.00 0.00 179.01 177.42 1n3k h ASP 30 N 0.12 0.33 -3.35 1.42 3.32 -0.90 -3.47 116.42 113.90 1n3k h ASP 30 Ca -0.26 -0.82 -0.66 0.00 0.02 0.00 0.00 57.03 55.31 1n3k h ASP 30 Cb 2.15 -0.11 -0.18 0.00 0.22 0.00 0.00 39.33 41.41 1n3k h ASP 30 CO 0.26 1.65 -0.64 -0.51 -1.72 0.00 0.00 179.24 178.28 1n3k s ILE 31 N -2.48 4.16 0.35 0.35 -1.16 0.52 -5.09 121.20 117.84 1n3k s ILE 31 Ca -0.22 -0.29 -0.28 0.00 -0.51 0.00 0.00 60.65 59.35 1n3k s ILE 31 Cb 0.05 -2.78 -0.12 0.00 0.61 0.00 0.00 42.46 40.22 1n3k s ILE 31 CO 0.74 0.55 1.42 -2.65 -2.81 0.00 0.00 174.94 172.19 1n3k n PRO 32 N 2.82 2.44 0.02 3.50 -0.02 -1.26 -4.32 135.00 138.17 1n3k n PRO 32 Ca -0.18 0.86 0.00 0.00 -2.02 0.00 0.00 63.50 62.16 1n3k n PRO 32 Cb 0.53 -2.53 0.32 0.00 -0.02 0.00 0.00 33.50 31.79 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 3.10 0.45 -0.03 2.55 0.87 -1.92 -1.85 113.55 116.72 1n3k h SER 33 Ca -0.48 -0.08 0.01 0.00 -1.23 0.00 0.00 61.79 60.01 1n3k h SER 33 Cb 1.26 -0.12 -0.00 0.00 -0.44 0.00 0.00 62.40 63.10 1n3k h SER 33 CO 0.66 0.52 0.03 -0.08 -0.53 0.00 0.00 176.83 177.44 1n3k h GLU 34 N 0.47 0.00 0.00 2.24 4.81 -2.01 -0.98 114.58 119.11 1n3k h GLU 34 Ca 0.10 0.00 -0.21 0.00 -0.13 0.00 0.00 59.36 59.12 1n3k h GLU 34 Cb 0.31 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.65 1n3k h GLU 34 CO 0.01 0.00 -1.79 1.63 -0.73 0.00 0.00 179.01 178.13 1n3k n LYS 35 N -3.81 0.65 0.08 1.92 4.76 -0.76 -4.11 118.16 116.89 1n3k n LYS 35 Ca -0.02 0.11 0.13 0.00 -2.87 0.00 0.00 58.31 55.65 1n3k n LYS 35 Cb 0.12 -1.69 0.62 0.00 -1.84 0.00 0.00 35.03 32.24 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 0.10 -0.75 4.39 0.87 -0.50 -1.72 113.55 115.94 1n3k h SER 36 Ca -0.26 0.00 -0.02 0.00 -1.23 0.00 0.00 61.79 60.29 1n3k h SER 36 Cb 1.73 -0.02 -0.04 0.00 -0.44 0.00 0.00 62.40 63.63 1n3k h SER 36 CO 0.04 0.07 0.40 -0.33 -0.53 0.00 0.00 176.83 176.48 1n3k h GLU 37 N 0.12 1.06 -0.04 2.24 5.08 -1.67 -2.14 114.58 119.22 1n3k h GLU 37 Ca 0.15 -0.12 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 1n3k h GLU 37 Cb 0.46 -0.21 0.00 0.00 0.50 0.00 0.00 28.75 29.50 1n3k h GLU 37 CO -0.02 0.78 0.00 -0.85 -1.00 0.00 0.00 179.01 177.93 1n3k n GLU 38 N -4.35 1.58 -2.51 2.33 0.28 -0.66 -4.56 120.64 112.75 1n3k n GLU 38 Ca 0.08 -0.85 -0.43 0.00 -0.16 0.00 0.00 57.16 55.80 1n3k n GLU 38 Cb 0.11 -1.46 0.00 0.00 1.43 0.00 0.00 31.44 31.52 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 0.04 4.28 1.05 3.84 5.41 -0.81 -4.62 119.36 128.54 1n3k n ILE 39 Ca 0.19 -4.44 0.12 0.00 1.00 0.00 0.00 62.75 59.61 1n3k n ILE 39 Cb 0.31 -2.40 0.33 0.00 -0.71 0.00 0.00 39.64 37.17 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 3.87 0.21 -3.65 1.39 5.66 -1.26 -4.88 114.28 115.62 1n3k n THR 40 Ca 0.40 -0.44 -0.15 0.00 -3.05 0.00 0.00 64.05 60.81 1n3k n THR 40 Cb 0.39 0.68 -0.07 0.00 -1.55 0.00 0.00 70.33 69.78 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 -1.79 0.04 0.48 1.09 -1.32 -1.26 -4.79 115.64 108.08 1n3k s THR 41 Ca 0.34 -0.30 0.13 0.00 -1.21 0.00 0.00 61.69 60.65 1n3k s THR 41 Cb 0.20 -0.85 0.25 0.00 -1.51 0.00 0.00 72.50 70.59 1n3k s THR 41 CO 0.29 -0.17 2.09 1.23 -2.21 0.00 0.00 174.62 175.86 1n3k h GLY 42 N 3.29 0.15 1.00 6.08 0.00 -1.88 0.21 103.07 111.91 1n3k h GLY 42 Ca -0.29 -0.06 -0.06 0.00 0.00 0.00 0.00 47.33 46.92 1n3k h GLY 42 CO 0.41 0.06 0.11 1.76 0.00 0.00 0.00 176.54 178.88 1n3k h SER 43 N 0.14 0.83 -0.22 0.19 0.02 -1.92 0.80 113.55 113.40 1n3k h SER 43 Ca 0.04 -0.25 -0.05 0.00 -0.84 0.00 0.00 61.79 60.69 1n3k h SER 43 Cb 0.06 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 62.36 1n3k h SER 43 CO -0.00 0.86 -0.02 0.00 -1.14 0.00 0.00 176.83 176.53 1n3k h ALA 44 N 1.00 1.35 0.08 3.77 0.00 -1.07 0.63 119.26 125.02 1n3k h ALA 44 Ca 0.17 -0.21 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 1n3k h ALA 44 Cb 0.37 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1n3k h ALA 44 CO 0.01 0.44 -0.04 2.35 0.00 0.00 0.00 179.25 182.01 1n3k h TRP 45 N 0.50 -0.10 -0.99 0.00 7.01 -0.34 -1.84 115.95 120.19 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 0.35 0.03 -0.07 0.00 -2.10 0.00 0.00 29.16 27.37 1n3k h TRP 45 CO 0.01 0.37 0.63 0.74 -2.79 0.00 0.00 178.44 177.40 1n3k h PHE 46 N -0.95 1.15 -0.72 2.65 0.04 0.69 1.14 116.94 120.93 1n3k h PHE 46 Ca -0.01 0.03 -0.05 0.00 2.80 0.00 0.00 57.97 60.74 1n3k h PHE 46 Cb 0.50 -0.37 -0.03 0.00 2.20 0.00 0.00 35.95 38.25 1n3k h PHE 46 CO 0.11 0.52 0.23 0.77 -0.60 0.00 0.00 178.31 179.35 1n3k h SER 47 N 1.06 1.04 -0.02 2.17 0.02 0.21 1.50 113.55 119.54 1n3k h SER 47 Ca 0.46 -0.20 -0.00 0.00 -0.84 0.00 0.00 61.79 61.20 1n3k h SER 47 Cb 0.34 -0.27 -0.00 0.00 0.14 0.00 0.00 62.40 62.61 1n3k h SER 47 CO -0.21 0.96 -0.00 0.15 -1.14 0.00 0.00 176.83 176.59 1n3k h PHE 48 N 1.05 0.03 -0.59 3.45 3.57 -0.12 0.29 116.94 124.62 1n3k h PHE 48 Ca 0.23 -0.01 0.08 0.00 3.53 0.00 0.00 57.97 61.81 1n3k h PHE 48 Cb 0.29 -0.01 -0.06 0.00 2.79 0.00 0.00 35.95 38.96 1n3k h PHE 48 CO 0.02 0.34 0.25 -0.07 -2.23 0.00 0.00 178.31 176.63 1n3k h LEU 49 N -0.29 0.30 -0.56 0.59 4.07 0.17 -0.37 115.31 119.22 1n3k h LEU 49 Ca 0.00 0.06 -0.04 0.00 0.08 0.00 0.00 57.88 57.99 1n3k h LEU 49 Cb 0.33 0.02 -0.02 0.00 1.08 0.00 0.00 40.66 42.07 1n3k h LEU 49 CO 0.00 0.19 0.20 -0.33 -1.08 0.00 0.00 178.44 177.42 1n3k h GLU 50 N 0.46 0.85 -0.11 1.13 5.08 0.23 -1.87 114.58 120.35 1n3k h GLU 50 Ca 0.29 -0.17 0.03 0.00 -1.00 0.00 0.00 59.36 58.51 1n3k h GLU 50 Cb 0.30 -0.13 -0.00 0.00 0.50 0.00 0.00 28.75 29.42 1n3k h GLU 50 CO -0.26 0.75 0.09 0.77 -1.00 0.00 0.00 179.01 179.36 1n3k h SER 51 N 0.77 0.00 -5.15 1.42 0.02 0.78 -3.43 113.55 107.97 1n3k h SER 51 Ca 0.18 0.00 -0.31 0.00 -0.84 0.00 0.00 61.79 60.83 1n3k h SER 51 Cb 0.24 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.77 1n3k h SER 51 CO -0.01 0.00 -0.10 1.41 -1.14 0.00 0.00 176.83 176.99 1n3k n HIS 52 N -4.33 -1.72 -0.38 3.45 8.25 -0.27 -5.01 115.22 115.21 1n3k n HIS 52 Ca -0.00 -1.29 -0.15 0.00 -0.26 0.00 0.00 57.72 56.02 1n3k n HIS 52 Cb 0.20 -0.29 0.11 0.00 1.12 0.00 0.00 29.99 31.14 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 -2.23 3.57 0.03 0.41 6.94 -1.26 -4.10 115.26 118.63 1n3k n ASN 53 Ca 0.04 -2.99 0.11 0.00 -0.02 0.00 0.00 54.58 51.72 1n3k n ASN 53 Cb 0.35 -0.72 -0.02 0.00 -2.36 0.00 0.00 39.78 37.03 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 -0.49 0.37 -3.22 -3.83 4.76 -1.16 -4.86 118.16 109.73 1n3k n LYS 54 Ca 0.37 -0.02 -0.01 0.00 -2.87 0.00 0.00 58.31 55.77 1n3k n LYS 54 Cb 1.20 -1.60 -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 -4.14 -1.18 0.00 -0.35 0.20 -1.10 -4.72 118.68 107.39 1n3k s LEU 55 Ca 0.01 0.40 0.00 0.00 0.69 0.00 0.00 54.13 55.23 1n3k s LEU 55 Cb 0.14 1.74 0.00 0.00 -0.43 0.00 0.00 46.19 47.64 1n3k s LEU 55 CO 0.82 -0.29 0.00 0.47 -0.29 0.00 0.00 176.35 177.06 1n3k n ASP 56 N 5.40 0.00 0.21 3.68 8.00 -1.17 -4.03 116.55 128.63 1n3k n ASP 56 Ca -0.00 -0.99 0.10 0.00 0.71 0.00 0.00 54.79 54.62 1n3k n ASP 56 Cb 0.51 0.00 0.15 0.00 -0.02 0.00 0.00 41.12 41.76 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 5.09 -2.00 -3.33 116.57 115.10 1n3k h LYS 57 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.74 1n3k h LYS 57 Cb 0.00 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.33 1n3k h LYS 57 CO 0.00 0.10 -0.85 -0.25 -2.09 0.00 0.00 179.45 176.36 1n3k n ASP 58 N -3.13 3.02 -4.51 7.07 8.00 -1.26 -4.74 116.55 121.01 1n3k n ASP 58 Ca 0.04 -0.17 -0.43 0.00 0.71 0.00 0.00 54.79 54.93 1n3k n ASP 58 Cb 0.57 1.10 -0.06 0.00 -0.02 0.00 0.00 41.12 42.71 1n3k n ASP 58 CO 0.00 0.00 0.00 0.20 -0.39 0.00 0.00 177.20 177.01 1n3k s ASN 59 N -2.05 6.32 0.00 -2.24 0.01 -1.25 -4.80 114.94 110.93 1n3k s ASN 59 Ca -0.00 -0.42 0.00 0.00 -0.71 0.00 0.00 52.86 51.72 1n3k s ASN 59 Cb 0.02 -2.34 0.00 0.00 0.41 0.00 0.00 41.25 39.34 1n3k s ASN 59 CO 0.13 -0.89 0.75 0.00 -1.51 0.00 0.00 177.10 175.58 1n3k n LEU 60 N 6.49 1.14 -0.30 0.60 -0.00 -1.26 -3.05 117.00 120.61 1n3k n LEU 60 Ca -0.02 -1.14 0.01 0.00 -0.00 0.00 0.00 56.01 54.86 1n3k n LEU 60 Cb 0.47 0.00 0.15 0.00 -0.00 0.00 0.00 43.42 44.04 1n3k n LEU 60 CO 0.56 0.29 1.18 0.28 -0.00 0.00 0.00 177.39 179.69 1n3k h SER 61 N 0.00 0.80 -0.35 1.45 0.02 -1.92 0.86 113.55 114.41 1n3k h SER 61 Ca 0.00 0.02 -0.13 0.00 -0.84 0.00 0.00 61.79 60.85 1n3k h SER 61 Cb 0.65 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 63.04 1n3k h SER 61 CO 0.00 0.50 -0.28 0.22 -1.14 0.00 0.00 176.83 176.13 1n3k h TYR 62 N 0.92 0.95 -0.10 3.45 3.20 -1.88 -2.29 116.97 121.23 1n3k h TYR 62 Ca 0.38 -0.27 -0.07 0.00 3.14 0.00 0.00 58.73 61.91 1n3k h TYR 62 Cb 0.22 -0.21 0.00 0.00 1.54 0.00 0.00 36.73 38.28 1n3k h TYR 62 CO -0.04 1.04 -0.22 -0.84 -1.64 0.00 0.00 178.16 176.46 1n3k h ILE 63 N 0.58 1.40 -0.60 1.81 3.07 -1.70 -2.56 117.51 119.51 1n3k h ILE 63 Ca 0.06 -1.53 0.17 0.00 1.55 0.00 0.00 64.86 65.12 1n3k h ILE 63 Cb 0.85 2.15 -0.02 0.00 -0.27 0.00 0.00 36.82 39.53 1n3k h ILE 63 CO 0.07 0.44 0.44 -0.08 -1.05 0.00 0.00 178.15 177.97 1n3k h GLU 64 N -0.13 0.00 -0.29 0.16 4.81 0.70 0.50 114.58 120.32 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 0.82 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.20 1n3k h GLU 64 CO 0.05 0.00 -0.26 1.25 -0.73 0.00 0.00 179.01 179.32 1n3k h HIS 65 N 0.00 0.82 0.04 0.92 2.76 -1.15 0.32 115.15 118.87 1n3k h HIS 65 Ca 0.29 -0.24 0.00 0.00 -2.20 0.00 0.00 60.37 58.22 1n3k h HIS 65 Cb 1.16 -0.18 -0.00 0.00 1.55 0.00 0.00 27.41 29.94 1n3k h HIS 65 CO 0.00 0.98 -0.04 0.82 -1.30 0.00 0.00 177.93 178.39 1n3k h ILE 66 N 0.44 0.91 -0.05 6.26 1.08 0.29 1.02 117.51 127.46 1n3k h ILE 66 Ca 0.05 0.00 -0.02 0.00 -0.39 0.00 0.00 64.86 64.50 1n3k h ILE 66 Cb 0.82 0.91 -0.00 0.00 -3.07 0.00 0.00 36.82 35.48 1n3k h ILE 66 CO 0.07 0.00 -0.06 -0.26 -0.69 0.00 0.00 178.15 177.21 1n3k h PHE 67 N -0.09 0.06 0.03 1.37 0.04 -0.93 0.21 116.94 117.64 1n3k h PHE 67 Ca 0.00 -0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.77 1n3k h PHE 67 Cb 0.09 -0.02 0.00 0.00 2.20 0.00 0.00 35.95 38.22 1n3k h PHE 67 CO -0.09 0.13 -0.02 1.49 -0.60 0.00 0.00 178.31 179.22 1n3k h GLU 68 N 0.06 -0.04 -0.29 1.51 4.81 0.43 -3.31 114.58 117.75 1n3k h GLU 68 Ca 0.02 0.00 -0.04 0.00 -0.13 0.00 0.00 59.36 59.21 1n3k h GLU 68 Cb 0.15 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 29.52 1n3k h GLU 68 CO 0.01 0.65 0.01 -0.84 -0.73 0.00 0.00 179.01 178.11 1n3k h ILE 69 N -0.87 1.17 -4.04 2.32 3.07 0.12 -3.42 117.51 115.86 1n3k h ILE 69 Ca -0.00 -0.64 -0.45 0.00 1.55 0.00 0.00 64.86 65.31 1n3k h ILE 69 Cb 0.71 0.94 -0.01 0.00 -0.27 0.00 0.00 36.82 38.19 1n3k h ILE 69 CO 0.01 0.22 0.36 -0.44 -1.05 0.00 0.00 178.15 177.24 1n3k s SER 70 N -6.78 6.82 -0.83 2.16 0.01 0.71 -4.93 113.70 110.86 1n3k s SER 70 Ca -0.07 1.79 -0.07 0.00 1.31 0.00 0.00 55.95 58.90 1n3k s SER 70 Cb 0.16 -2.55 -0.14 0.00 0.21 0.00 0.00 66.02 63.70 1n3k s SER 70 CO 0.75 -0.44 3.18 0.54 0.41 0.00 0.00 173.24 177.67 1n3k n ARG 71 N -0.56 2.97 -3.17 12.44 5.12 -1.26 -4.53 116.66 127.67 1n3k n ARG 71 Ca 0.07 -1.82 -0.22 0.00 -1.93 0.00 0.00 57.85 53.95 1n3k n ARG 71 Cb 0.53 -2.40 -0.06 0.00 -1.16 0.00 0.00 32.46 29.37 1n3k n ARG 71 CO 0.00 0.00 0.00 -2.13 -1.93 0.00 0.00 177.63 173.57 1n3k n ARG 72 N 2.76 0.63 0.18 5.56 3.00 -1.26 -4.97 116.66 122.57 1n3k n ARG 72 Ca 0.60 -3.04 0.12 0.00 -0.00 0.00 0.00 57.85 55.54 1n3k n ARG 72 Cb 0.54 -1.31 0.66 0.00 0.00 0.00 0.00 32.46 32.35 1n3k n ARG 72 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.63 176.28 1n3k h PRO 73 N 4.28 0.00 -0.51 -0.14 0.11 -1.80 -2.77 132.00 131.18 1n3k h PRO 73 Ca 0.08 0.00 -0.05 0.00 0.11 0.00 0.00 66.00 66.14 1n3k h PRO 73 Cb 0.91 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 31.99 1n3k h PRO 73 CO 0.42 0.00 0.12 -0.44 -0.21 0.00 0.00 178.00 177.89 1n3k h ASP 74 N 0.00 0.78 -0.13 -2.05 3.32 -1.93 0.41 116.42 116.81 1n3k h ASP 74 Ca 0.00 -0.24 -0.11 0.00 0.02 0.00 0.00 57.03 56.70 1n3k h ASP 74 Cb 0.00 -0.20 0.00 0.00 0.22 0.00 0.00 39.33 39.35 1n3k h ASP 74 CO 0.00 0.81 -0.35 -0.07 -1.72 0.00 0.00 179.24 177.91 1n3k h LEU 75 N 0.71 0.54 -0.70 1.55 4.07 -1.86 -2.96 115.31 116.66 1n3k h LEU 75 Ca 0.16 -0.58 0.06 0.00 0.08 0.00 0.00 57.88 57.60 1n3k h LEU 75 Cb 0.34 -0.16 -0.06 0.00 1.08 0.00 0.00 40.66 41.87 1n3k h LEU 75 CO 0.00 1.03 0.39 0.25 -1.08 0.00 0.00 178.44 179.04 1n3k h LEU 76 N 0.08 0.58 -0.77 1.67 5.85 -1.54 -1.65 115.31 119.54 1n3k h LEU 76 Ca -0.01 0.03 0.09 0.00 0.84 0.00 0.00 57.88 58.83 1n3k h LEU 76 Cb 0.97 -0.08 -0.07 0.00 0.37 0.00 0.00 40.66 41.84 1n3k h LEU 76 CO 0.08 0.37 0.43 0.74 -0.34 0.00 0.00 178.44 179.72 1n3k h THR 77 N 0.72 0.91 -0.56 1.05 2.02 -0.15 1.16 112.91 118.07 1n3k h THR 77 Ca 0.31 -0.25 -0.06 0.00 0.77 0.00 0.00 66.41 67.18 1n3k h THR 77 Cb 0.20 0.11 -0.02 0.00 -1.74 0.00 0.00 68.15 66.69 1n3k h THR 77 CO -0.19 0.14 0.11 0.24 0.37 0.00 0.00 175.52 176.18 1n3k h MET 78 N 0.74 0.87 -0.13 6.66 2.86 -1.16 1.36 114.93 126.13 1n3k h MET 78 Ca 0.37 -0.20 -0.05 0.00 -2.06 0.00 0.00 59.70 57.76 1n3k h MET 78 Cb 0.32 -0.12 -0.00 0.00 0.06 0.00 0.00 31.60 31.86 1n3k h MET 78 CO -0.24 0.80 -0.12 0.28 1.06 0.00 0.00 176.91 178.70 1n3k h VAL 79 N 0.83 1.34 -0.02 -2.22 2.07 -0.33 0.05 116.25 117.97 1n3k h VAL 79 Ca 0.18 -1.26 -0.00 0.00 0.82 0.00 0.00 66.70 66.44 1n3k h VAL 79 Cb 0.35 1.87 -0.00 0.00 -1.52 0.00 0.00 31.29 31.99 1n3k h VAL 79 CO 0.00 0.37 0.00 0.58 0.02 0.00 0.00 177.57 178.54 1n3k h VAL 80 N -0.06 1.19 -0.80 2.57 2.07 0.16 -1.11 116.25 120.28 1n3k h VAL 80 Ca 0.02 -0.58 -0.02 0.00 0.82 0.00 0.00 66.70 66.95 1n3k h VAL 80 Cb 0.64 1.54 -0.04 0.00 -1.52 0.00 0.00 31.29 31.91 1n3k h VAL 80 CO 0.03 0.15 0.42 -0.78 0.02 0.00 0.00 177.57 177.42 1n3k h ASP 81 N -0.20 1.01 -0.51 0.57 3.58 0.18 -2.19 116.42 118.86 1n3k h ASP 81 Ca 0.01 -0.09 -0.03 0.00 0.42 0.00 0.00 57.03 57.34 1n3k h ASP 81 Cb 0.24 -0.26 -0.02 0.00 1.72 0.00 0.00 39.33 41.02 1n3k h ASP 81 CO 0.00 0.82 0.21 0.22 -2.88 0.00 0.00 179.24 177.61 1n3k h TYR 82 N 1.13 0.76 -0.50 0.28 5.03 -0.84 0.15 116.97 122.98 1n3k h TYR 82 Ca 0.28 -0.05 0.10 0.00 2.58 0.00 0.00 58.73 61.64 1n3k h TYR 82 Cb 0.05 -0.23 -0.10 0.00 1.55 0.00 0.00 36.73 38.00 1n3k h TYR 82 CO 0.01 0.63 -0.24 -0.09 -1.32 0.00 0.00 178.16 177.15 1n3k h ARG 83 N 0.68 -0.12 -0.21 1.82 1.12 -0.56 0.54 114.38 117.64 1n3k h ARG 83 Ca 0.17 0.01 -0.15 0.00 -1.11 0.00 0.00 59.98 58.90 1n3k h ARG 83 Cb 0.18 0.03 0.00 0.00 -0.01 0.00 0.00 29.97 30.17 1n3k h ARG 83 CO -0.02 -0.08 -0.46 1.15 -3.11 0.00 0.00 179.97 177.45 1n3k h THR 84 N -0.13 1.32 -0.10 0.20 2.02 -1.31 -1.03 112.91 113.87 1n3k h THR 84 Ca 0.23 -1.68 -0.01 0.00 0.77 0.00 0.00 66.41 65.71 1n3k h THR 84 Cb 0.49 1.85 -0.00 0.00 -1.74 0.00 0.00 68.15 68.74 1n3k h THR 84 CO -0.58 0.53 0.03 0.08 0.37 0.00 0.00 175.52 175.95 1n3k h ARG 85 N 0.37 0.16 0.00 6.66 0.11 0.27 0.63 114.38 122.59 1n3k h ARG 85 Ca 0.00 -0.04 -0.09 0.00 0.10 0.00 0.00 59.98 59.95 1n3k h ARG 85 Cb 1.07 -0.02 -0.01 0.00 1.11 0.00 0.00 29.97 32.11 1n3k h ARG 85 CO 0.10 0.33 -0.44 0.28 0.10 0.00 0.00 179.97 180.34 1n3k h VAL 86 N -0.03 1.02 -0.37 0.08 2.07 -0.07 -2.05 116.25 116.89 1n3k h VAL 86 Ca 0.03 -1.70 -0.05 0.00 0.82 0.00 0.00 66.70 65.80 1n3k h VAL 86 Cb 0.24 2.01 -0.02 0.00 -1.52 0.00 0.00 31.29 32.00 1n3k h VAL 86 CO 0.00 0.43 0.03 0.25 0.02 0.00 0.00 177.57 178.31 1n3k h LEU 87 N 0.00 0.53 -1.27 2.57 7.12 -0.80 1.68 115.31 125.14 1n3k h LEU 87 Ca -0.00 -0.09 -0.08 0.00 0.13 0.00 0.00 57.88 57.84 1n3k h LEU 87 Cb 0.97 -0.14 -0.01 0.00 -0.53 0.00 0.00 40.66 40.95 1n3k h LEU 87 CO 0.06 0.58 -0.36 0.50 -0.13 0.00 0.00 178.44 179.08 1n3k h LYS 88 N 0.55 0.00 0.00 1.25 3.64 -0.16 -1.88 116.57 119.97 1n3k h LYS 88 Ca 0.12 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.50 1n3k h LYS 88 Cb 0.30 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.12 1n3k h LYS 88 CO 0.01 0.36 -0.20 0.82 -2.27 0.00 0.00 179.45 178.16 1n3k h ILE 89 N 0.00 0.00 -0.62 2.00 2.04 -0.87 -3.38 117.51 116.69 1n3k h ILE 89 Ca -0.00 -0.71 -0.71 0.00 1.00 0.00 0.00 64.86 64.43 1n3k h ILE 89 Cb 0.66 0.00 -0.06 0.00 -0.74 0.00 0.00 36.82 36.68 1n3k h ILE 89 CO 0.05 0.00 2.98 -1.20 0.00 0.00 0.00 178.15 179.97 1n3k n SER 90 N -3.95 7.27 -4.57 1.72 7.64 0.56 -4.89 113.62 117.39 1n3k n SER 90 Ca -0.03 -2.89 -0.29 0.00 1.01 0.00 0.00 58.87 56.67 1n3k n SER 90 Cb 0.11 -1.49 -0.05 0.00 -1.01 0.00 0.00 64.21 61.76 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 0.88 2.67 -0.32 1.43 2.02 -0.71 -4.59 118.70 120.08 1n3k s GLU 91 Ca 0.56 -0.84 -0.29 0.00 0.02 0.00 0.00 54.97 54.42 1n3k s GLU 91 Cb 0.16 -5.19 0.02 0.00 0.10 0.00 0.00 34.13 29.22 1n3k s GLU 91 CO -0.07 -3.53 1.08 -1.21 0.02 0.00 0.00 175.26 171.56 1n3k s GLU 92 N 6.48 4.06 -0.09 1.61 0.41 -1.26 -4.87 118.70 125.04 1n3k s GLU 92 Ca 0.67 1.08 0.16 0.00 -0.41 0.00 0.00 54.97 56.47 1n3k s GLU 92 Cb -0.03 -3.74 -0.24 0.00 -1.78 0.00 0.00 34.13 28.34 1n3k s GLU 92 CO 0.06 -0.91 0.23 -0.25 -0.49 0.00 0.00 175.26 173.89 1n3k n ASP 93 N 6.90 1.03 -0.01 -0.19 8.00 -1.26 -4.44 116.55 126.58 1n3k n ASP 93 Ca 0.12 0.00 0.14 0.00 0.71 0.00 0.00 54.79 55.76 1n3k n ASP 93 Cb 0.47 1.37 0.52 0.00 -0.02 0.00 0.00 41.12 43.46 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 -2.34 0.10 0.06 -1.24 1.02 -1.26 -4.05 120.64 112.93 1n3k n GLU 94 Ca -0.14 -0.02 -0.10 0.00 -0.02 0.00 0.00 57.16 56.88 1n3k n GLU 94 Cb 0.72 -1.50 -0.07 0.00 -0.02 0.00 0.00 31.44 30.58 1n3k n GLU 94 CO 0.00 0.00 0.00 -0.07 1.18 0.00 0.00 177.13 178.24 1n3k h LEU 95 N 0.06 -0.21 -4.88 -4.62 3.38 -1.99 -3.30 115.31 103.75 1n3k h LEU 95 Ca 0.00 -0.30 -0.55 0.00 0.09 0.00 0.00 57.88 57.12 1n3k h LEU 95 Cb 0.47 0.05 -0.07 0.00 0.09 0.00 0.00 40.66 41.20 1n3k h LEU 95 CO 0.00 0.34 1.88 -0.90 0.09 0.00 0.00 178.44 179.85 1n3k n ASP 96 N -4.94 7.38 -4.67 -0.43 5.68 -1.26 -4.94 116.55 113.37 1n3k n ASP 96 Ca -0.07 -2.83 -0.43 0.00 -0.50 0.00 0.00 54.79 50.96 1n3k n ASP 96 Cb 0.25 -1.41 -0.02 0.00 -1.14 0.00 0.00 41.12 38.79 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 0.14 4.38 -0.19 2.12 -4.23 -1.25 -4.90 115.64 111.71 1n3k s THR 97 Ca 0.63 1.68 0.19 0.00 -1.18 0.00 0.00 61.69 63.01 1n3k s THR 97 Cb 0.25 -4.08 -0.03 0.00 1.34 0.00 0.00 72.50 69.98 1n3k s THR 97 CO -0.09 -0.09 1.03 0.11 -0.54 0.00 0.00 174.62 175.05 1n3k h LYS 98 N 7.74 0.00 -5.29 3.99 6.56 -1.93 -3.45 116.57 124.19 1n3k h LYS 98 Ca -0.28 0.00 -0.62 0.00 -1.06 0.00 0.00 60.65 58.69 1n3k h LYS 98 Cb 1.12 0.00 -0.13 0.00 -0.57 0.00 0.00 32.23 32.65 1n3k h LYS 98 CO 0.93 0.18 -0.16 -0.51 -2.06 0.00 0.00 179.45 177.83 1n3k s LEU 99 N -5.73 4.08 0.00 2.94 1.43 -1.26 -5.00 118.68 115.14 1n3k s LEU 99 Ca -0.01 0.42 0.00 0.00 -1.03 0.00 0.00 54.13 53.52 1n3k s LEU 99 Cb 0.09 -2.52 0.00 0.00 0.03 0.00 0.00 46.19 43.79 1n3k s LEU 99 CO 0.79 -0.18 0.00 0.35 0.23 0.00 0.00 176.35 177.53 1n3k n THR 100 N 4.90 0.00 -3.05 5.49 -2.24 -1.26 -4.80 114.28 113.32 1n3k n THR 100 Ca -0.07 0.00 -0.44 0.00 -2.27 0.00 0.00 64.05 61.27 1n3k n THR 100 Cb 0.51 -0.65 -0.00 0.00 -2.10 0.00 0.00 70.33 68.09 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 4.13 -0.47 -0.78 3.00 -1.26 -4.84 118.95 118.73 1n3k s ARG 101 Ca 0.00 -2.76 0.06 0.00 0.00 0.00 0.00 55.73 53.03 1n3k s ARG 101 Cb 0.00 -4.93 0.22 0.00 0.00 0.00 0.00 34.95 30.23 1n3k s ARG 101 CO 0.00 -1.63 0.49 -0.89 0.00 0.00 0.00 175.30 173.27 1n3k n ILE 102 N 4.11 -0.17 0.34 1.52 -0.00 -1.26 -4.95 119.36 118.94 1n3k n ILE 102 Ca 0.33 -4.09 0.23 0.00 -0.00 0.00 0.00 62.75 59.22 1n3k n ILE 102 Cb 0.42 -1.91 1.20 0.00 -0.00 0.00 0.00 39.64 39.35 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 4.68 0.00 -0.00 0.38 0.13 -1.89 0.85 132.00 136.16 1n3k h PRO 103 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 1n3k h PRO 103 Cb 0.84 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.97 1n3k h PRO 103 CO 0.51 0.00 -0.09 -1.13 -0.23 0.00 0.00 178.00 177.06 1n3k n SER 104 N -3.08 0.14 0.12 1.44 3.41 -1.26 -4.53 113.62 109.86 1n3k n SER 104 Ca -0.03 0.11 0.00 0.00 -0.26 0.00 0.00 58.87 58.69 1n3k n SER 104 Cb 0.08 -0.29 0.00 0.00 -0.26 0.00 0.00 64.21 63.75 1n3k n SER 104 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1n3k n ALA 105 N -1.38 3.00 -2.16 7.33 0.00 -0.26 -5.06 120.51 121.97 1n3k n ALA 105 Ca 0.09 0.00 -0.41 0.00 0.00 0.00 0.00 53.44 53.12 1n3k n ALA 105 Cb 0.31 0.07 -0.05 0.00 0.00 0.00 0.00 19.45 19.79 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 -2.00 4.72 -0.14 0.00 -0.14 0.28 -5.00 119.74 117.46 1n3k s LYS 106 Ca 0.00 1.44 -0.28 0.00 -1.36 0.00 0.00 55.97 55.77 1n3k s LYS 106 Cb 0.00 -3.36 -0.01 0.00 -1.68 0.00 0.00 37.83 32.79 1n3k s LYS 106 CO 0.00 0.28 0.96 0.15 -0.76 0.00 0.00 175.35 175.98 1n3k s LYS 107 N -0.25 4.36 0.81 1.68 1.02 -1.26 -3.83 119.74 122.27 1n3k s LYS 107 Ca 0.45 1.28 -0.12 0.00 0.02 0.00 0.00 55.97 57.61 1n3k s LYS 107 Cb -0.24 -3.56 0.09 0.00 -0.52 0.00 0.00 37.83 33.59 1n3k s LYS 107 CO 0.30 -0.36 1.15 1.52 -0.92 0.00 0.00 175.35 177.03 1n3k s TYR 108 N 2.22 2.03 -2.42 3.18 1.13 -1.26 -4.95 117.35 117.29 1n3k s TYR 108 Ca 0.45 1.67 0.25 0.00 -1.41 0.00 0.00 57.07 58.03 1n3k s TYR 108 Cb -0.17 -3.30 0.53 0.00 -1.10 0.00 0.00 41.96 37.92 1n3k s TYR 108 CO 0.15 -2.43 1.44 1.63 -2.51 0.00 0.00 175.55 173.82 1n3k n LYS 109 N -3.52 1.62 0.25 -3.49 5.02 -1.26 -3.82 118.16 112.95 1n3k n LYS 109 Ca 0.12 -1.17 0.16 0.00 -2.02 0.00 0.00 58.31 55.40 1n3k n LYS 109 Cb 0.52 -1.48 0.88 0.00 -0.02 0.00 0.00 35.03 34.93 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 2.86 0.00 -4.27 4.39 3.32 -2.04 -3.41 116.42 117.28 1n3k h ASP 110 Ca 0.00 0.00 -0.50 0.00 0.02 0.00 0.00 57.03 56.55 1n3k h ASP 110 Cb 0.70 0.00 0.06 0.00 0.22 0.00 0.00 39.33 40.31 1n3k h ASP 110 CO 0.00 0.00 0.38 -0.51 -1.72 0.00 0.00 179.24 177.39 1n3k s ILE 111 N -4.61 4.27 -0.54 0.35 1.10 -1.25 -4.99 121.20 115.53 1n3k s ILE 111 Ca -0.05 0.91 -0.24 0.00 -0.51 0.00 0.00 60.65 60.76 1n3k s ILE 111 Cb 0.15 -3.59 0.04 0.00 0.15 0.00 0.00 42.46 39.21 1n3k s ILE 111 CO 0.54 -0.79 0.93 -0.63 -2.11 0.00 0.00 174.94 172.88 1n3k s ILE 112 N -2.81 4.41 -0.30 2.00 -1.09 -1.26 -5.01 121.20 117.14 1n3k s ILE 112 Ca 0.59 0.32 -0.23 0.00 -2.23 0.00 0.00 60.65 59.11 1n3k s ILE 112 Cb -0.13 -4.52 -0.00 0.00 -1.58 0.00 0.00 42.46 36.23 1n3k s ILE 112 CO 0.44 -1.07 0.75 0.00 -1.23 0.00 0.00 174.94 173.83 1n3k s ARG 113 N 3.89 3.95 0.16 2.79 3.03 -1.26 -5.04 118.95 126.47 1n3k s ARG 113 Ca 0.31 0.52 -0.25 0.00 2.03 0.00 0.00 55.73 58.34 1n3k s ARG 113 Cb -0.12 -3.72 -0.08 0.00 -1.03 0.00 0.00 34.95 29.99 1n3k s ARG 113 CO 0.20 -0.64 0.77 -0.65 -1.13 0.00 0.00 175.30 173.84 1n3k s GLN 114 N 2.86 4.55 0.34 3.89 -0.21 -1.26 -4.95 119.66 124.89 1n3k s GLN 114 Ca 0.31 1.14 0.22 0.00 0.02 0.00 0.00 55.36 57.05 1n3k s GLN 114 Cb -0.14 -3.26 1.22 0.00 1.00 0.00 0.00 33.01 31.82 1n3k s GLN 114 CO 0.12 0.56 1.68 -1.35 -2.12 0.00 0.00 175.29 174.19 1n3k h PRO 115 N 4.38 0.00 -5.86 2.91 0.11 -2.06 -3.38 132.00 128.09 1n3k h PRO 115 Ca -0.47 0.00 -0.47 0.00 0.11 0.00 0.00 66.00 65.17 1n3k h PRO 115 Cb 1.21 0.00 -0.07 0.00 0.11 0.00 0.00 31.00 32.24 1n3k h PRO 115 CO 0.66 0.00 1.25 -1.12 -0.21 0.00 0.00 178.00 178.58 1n3k s SER 116 N -4.06 5.87 -1.15 -2.05 0.01 -1.26 -4.88 113.70 106.18 1n3k s SER 116 Ca -0.02 -1.31 -0.21 0.00 1.31 0.00 0.00 55.95 55.71 1n3k s SER 116 Cb 0.06 -2.57 -0.00 0.00 0.21 0.00 0.00 66.02 63.72 1n3k s SER 116 CO 0.20 -2.10 1.78 -1.61 0.41 0.00 0.00 173.24 171.92 1n3k s GLU 117 N 5.81 3.23 0.09 12.44 2.02 -1.26 -4.76 118.70 136.27 1n3k s GLU 117 Ca 0.58 -1.32 0.14 0.00 0.02 0.00 0.00 54.97 54.39 1n3k s GLU 117 Cb -0.02 -5.34 0.60 0.00 0.10 0.00 0.00 34.13 29.47 1n3k s GLU 117 CO -0.02 -2.96 1.42 0.39 0.02 0.00 0.00 175.26 174.12 1n3k n GLU 118 N 8.52 0.06 -0.02 1.61 1.02 -1.26 -1.23 120.64 129.34 1n3k n GLU 118 Ca 0.43 0.40 -0.08 0.00 -0.02 0.00 0.00 57.16 57.89 1n3k n GLU 118 Cb 0.47 -1.63 -0.07 0.00 -0.02 0.00 0.00 31.44 30.19 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 -0.08 -0.78 3.49 4.22 -2.02 -3.31 114.58 116.11 1n3k h GLU 119 Ca 0.00 0.01 -0.10 0.00 0.08 0.00 0.00 59.36 59.35 1n3k h GLU 119 Cb 0.18 0.02 -0.06 0.00 0.50 0.00 0.00 28.75 29.39 1n3k h GLU 119 CO 0.00 0.41 0.12 0.44 -2.18 0.00 0.00 179.01 177.80 1n3k n ILE 120 N -4.78 2.16 0.25 2.32 -5.35 -1.15 -4.33 119.36 108.48 1n3k n ILE 120 Ca -0.06 -1.11 0.14 0.00 -0.27 0.00 0.00 62.75 61.45 1n3k n ILE 120 Cb 0.25 -0.41 0.38 0.00 -1.74 0.00 0.00 39.64 38.12 1n3k n ILE 120 CO 0.00 0.00 0.00 -0.29 -1.76 0.00 0.00 176.55 174.50 1n3k h ILE 121 N 2.33 0.00 -0.04 7.28 6.09 -1.26 -2.87 117.51 129.04 1n3k h ILE 121 Ca 0.12 -0.79 -0.22 0.00 -1.37 0.00 0.00 64.86 62.60 1n3k h ILE 121 Cb 1.78 1.79 0.02 0.00 0.47 0.00 0.00 36.82 40.88 1n3k h ILE 121 CO 0.47 0.00 -0.84 0.07 -3.07 0.00 0.00 178.15 174.79 1n3k h LYS 122 N 0.00 0.63 -0.00 2.19 2.10 -1.83 -3.12 116.57 116.54 1n3k h LYS 122 Ca 0.00 -0.63 0.00 0.00 -2.00 0.00 0.00 60.65 58.02 1n3k h LYS 122 Cb 0.79 0.17 0.00 0.00 -0.90 0.00 0.00 32.23 32.29 1n3k h LYS 122 CO 0.00 1.24 -0.07 1.28 -2.00 0.00 0.00 179.45 179.89 1n3k n LEU 123 N -4.00 0.31 -4.72 7.07 4.77 -1.22 -4.84 117.00 114.37 1n3k n LEU 123 Ca -0.10 0.08 -0.42 0.00 -0.03 0.00 0.00 56.01 55.55 1n3k n LEU 123 Cb 0.78 -0.20 -0.03 0.00 -2.33 0.00 0.00 43.42 41.64 1n3k n LEU 123 CO 0.52 0.06 0.80 0.00 -1.33 0.00 0.00 177.39 177.44 1n3k s ALA 124 N -2.47 3.32 -1.05 -1.18 0.00 -1.09 -4.99 121.76 114.30 1n3k s ALA 124 Ca 0.30 0.75 -0.09 0.00 0.00 0.00 0.00 51.96 52.92 1n3k s ALA 124 Cb 0.20 -3.39 0.26 0.00 0.00 0.00 0.00 23.12 20.20 1n3k s ALA 124 CO 0.46 -0.31 1.03 -1.25 0.00 0.00 0.00 175.76 175.69 1n3k s PRO 125 N 0.63 4.03 0.25 0.00 0.04 -1.26 -5.00 135.00 133.68 1n3k s PRO 125 Ca 0.54 -3.11 -0.30 0.00 0.04 0.00 0.00 61.00 58.17 1n3k s PRO 125 Cb -0.27 -4.48 -0.09 0.00 0.04 0.00 0.00 34.50 29.70 1n3k s PRO 125 CO 0.30 -1.25 1.27 -1.25 0.04 0.00 0.00 177.00 176.12 1n3k s PRO 126 N -1.06 4.42 0.63 0.56 0.04 -1.26 -4.98 135.00 133.35 1n3k s PRO 126 Ca 0.28 2.06 -0.18 0.00 0.04 0.00 0.00 61.00 63.20 1n3k s PRO 126 Cb -0.10 -3.16 -0.03 0.00 0.04 0.00 0.00 34.50 31.26 1n3k s PRO 126 CO -0.08 -0.16 1.18 -2.30 0.04 0.00 0.00 177.00 175.68 1n3k n PRO 127 N 1.85 1.07 -2.83 0.56 -0.02 -1.26 -4.99 135.00 129.37 1n3k n PRO 127 Ca 0.03 0.42 -0.33 0.00 -2.02 0.00 0.00 63.50 61.60 1n3k n PRO 127 Cb 0.43 -2.40 -0.06 0.00 -0.02 0.00 0.00 33.50 31.44 1n3k n PRO 127 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 1n3k s LYS 128 N -3.13 4.15 0.41 -0.52 1.02 -1.26 -5.04 119.74 115.38 1n3k s LYS 128 Ca 0.80 1.01 -0.24 0.00 0.02 0.00 0.00 55.97 57.56 1n3k s LYS 128 Cb -0.39 -2.22 -0.09 0.00 -0.52 0.00 0.00 37.83 34.60 1n3k s LYS 128 CO 0.43 -0.02 1.05 0.15 -0.92 0.00 0.00 175.35 176.04 1n3k s LYS 129 N -3.25 4.12 0.00 1.68 1.02 -1.26 -5.35 119.74 116.71 1n3k s LYS 129 Ca 0.60 1.49 0.31 0.00 0.02 0.00 0.00 55.97 58.39 1n3k s LYS 129 Cb -0.09 -2.48 1.77 0.00 -0.52 0.00 0.00 37.83 36.50 1n3k s LYS 129 CO 0.16 -0.18 2.15 0.00 -0.92 0.00 0.00 175.35 176.56