#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 0.86 -0.48 -5.12 0.00 -1.98 0.23 119.26 112.76 1n3k h ALA 2 Ca 0.00 -0.36 -0.02 0.00 0.00 0.00 0.00 54.91 54.53 1n3k h ALA 2 Cb 0.00 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 1n3k h ALA 2 CO 0.00 0.64 0.22 0.93 0.00 0.00 0.00 179.25 181.04 1n3k h GLU 3 N 0.76 0.70 -0.64 0.00 4.39 -1.98 -0.40 114.58 117.41 1n3k h GLU 3 Ca 0.11 -0.11 -0.04 0.00 0.34 0.00 0.00 59.36 59.66 1n3k h GLU 3 Cb 0.69 -0.12 -0.03 0.00 -0.10 0.00 0.00 28.75 29.19 1n3k h GLU 3 CO 0.05 0.60 0.25 -0.92 -1.16 0.00 0.00 179.01 177.83 1n3k h TYR 4 N 0.63 0.98 -0.76 4.33 3.20 -1.77 0.90 116.97 124.48 1n3k h TYR 4 Ca 0.16 -0.08 0.03 0.00 3.14 0.00 0.00 58.73 61.99 1n3k h TYR 4 Cb 0.14 -0.29 -0.05 0.00 1.54 0.00 0.00 36.73 38.07 1n3k h TYR 4 CO -0.00 0.78 0.48 0.78 -1.64 0.00 0.00 178.16 178.56 1n3k h GLY 5 N 0.90 1.10 1.30 1.82 0.00 -0.04 -0.10 103.07 108.05 1n3k h GLY 5 Ca 0.21 -0.37 -0.16 0.00 0.00 0.00 0.00 47.33 47.02 1n3k h GLY 5 CO -0.02 0.32 -0.46 -0.84 0.00 0.00 0.00 176.54 175.54 1n3k h THR 6 N 0.95 1.29 0.17 4.70 2.02 -0.62 -0.94 112.91 120.47 1n3k h THR 6 Ca 0.30 -1.65 0.02 0.00 0.77 0.00 0.00 66.41 65.85 1n3k h THR 6 Cb 0.01 1.55 -0.04 0.00 -1.74 0.00 0.00 68.15 67.93 1n3k h THR 6 CO -0.11 0.53 -0.35 0.25 0.37 0.00 0.00 175.52 176.22 1n3k h LEU 7 N 0.61 -1.00 -1.11 2.58 5.85 0.19 1.21 115.31 123.63 1n3k h LEU 7 Ca 0.04 0.11 0.00 0.00 0.84 0.00 0.00 57.88 58.87 1n3k h LEU 7 Cb 1.02 0.37 -0.04 0.00 0.37 0.00 0.00 40.66 42.38 1n3k h LEU 7 CO 0.10 -0.44 0.54 -0.07 -0.34 0.00 0.00 178.44 178.23 1n3k h LEU 8 N -0.61 1.00 -1.12 2.25 4.07 -1.04 -0.83 115.31 119.03 1n3k h LEU 8 Ca 0.02 -0.04 -0.07 0.00 0.08 0.00 0.00 57.88 57.87 1n3k h LEU 8 Cb 0.62 -0.25 -0.02 0.00 1.08 0.00 0.00 40.66 42.09 1n3k h LEU 8 CO -0.17 0.75 -0.10 -0.61 -1.08 0.00 0.00 178.44 177.23 1n3k h GLN 9 N 1.17 0.50 0.83 1.13 4.15 -0.13 -0.79 115.11 121.97 1n3k h GLN 9 Ca 0.31 -0.14 -0.04 0.00 0.77 0.00 0.00 58.65 59.55 1n3k h GLN 9 Cb -0.09 -0.06 0.01 0.00 0.21 0.00 0.00 27.48 27.55 1n3k h GLN 9 CO -0.06 0.60 -0.40 -0.44 -1.93 0.00 0.00 178.83 176.60 1n3k h ASP 10 N 0.47 -0.94 0.02 -0.69 3.32 0.29 0.61 116.42 119.50 1n3k h ASP 10 Ca 0.09 0.02 -0.05 0.00 0.02 0.00 0.00 57.03 57.12 1n3k h ASP 10 Cb 0.46 0.24 -0.01 0.00 0.22 0.00 0.00 39.33 40.24 1n3k h ASP 10 CO 0.03 -0.60 -0.13 0.17 -1.72 0.00 0.00 179.24 176.99 1n3k h LEU 11 N -1.25 0.22 -1.20 1.55 -0.00 -1.48 0.11 115.31 113.26 1n3k h LEU 11 Ca -0.11 -0.04 -0.01 0.00 -0.00 0.00 0.00 57.88 57.72 1n3k h LEU 11 Cb 0.86 -0.06 -0.03 0.00 -0.00 0.00 0.00 40.66 41.43 1n3k h LEU 11 CO 0.19 0.38 0.42 0.74 -0.00 0.00 0.00 178.44 180.17 1n3k h THR 12 N 0.23 1.20 -0.12 0.15 2.02 -0.95 1.27 112.91 116.71 1n3k h THR 12 Ca 0.05 -0.46 -0.05 0.00 0.77 0.00 0.00 66.41 66.72 1n3k h THR 12 Cb 0.37 0.21 -0.01 0.00 -1.74 0.00 0.00 68.15 66.98 1n3k h THR 12 CO 0.02 0.21 -0.16 0.78 0.37 0.00 0.00 175.52 176.75 1n3k h ASN 13 N 0.98 0.18 -0.22 4.18 2.35 0.22 -0.92 115.58 122.35 1n3k h ASN 13 Ca 0.26 -0.04 0.00 0.00 -0.55 0.00 0.00 56.30 55.97 1n3k h ASN 13 Cb -0.03 -0.05 0.00 0.00 0.05 0.00 0.00 38.32 38.30 1n3k h ASN 13 CO -0.05 0.35 0.00 0.59 -1.65 0.00 0.00 177.43 176.68 1n3k n ASN 14 N -4.27 2.72 -4.61 5.81 3.02 0.43 -4.89 115.26 113.47 1n3k n ASN 14 Ca -0.01 -1.88 -0.41 0.00 -0.03 0.00 0.00 54.58 52.26 1n3k n ASN 14 Cb 0.28 -0.14 -0.07 0.00 -0.61 0.00 0.00 39.78 39.24 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 -1.73 5.00 0.42 2.41 -1.16 0.41 -4.96 121.20 121.59 1n3k s ILE 15 Ca 0.35 0.91 -0.05 0.00 -0.51 0.00 0.00 60.65 61.34 1n3k s ILE 15 Cb 0.21 -3.92 -0.04 0.00 0.61 0.00 0.00 42.46 39.31 1n3k s ILE 15 CO 0.30 -0.02 0.71 0.42 -2.81 0.00 0.00 174.94 173.54 1n3k s THR 16 N 2.46 4.94 0.36 4.00 -4.23 -1.26 -4.82 115.64 117.09 1n3k s THR 16 Ca 0.24 0.14 0.03 0.00 -1.18 0.00 0.00 61.69 60.92 1n3k s THR 16 Cb -0.15 -3.82 0.25 0.00 1.34 0.00 0.00 72.50 70.11 1n3k s THR 16 CO 0.10 -0.67 1.99 0.25 -0.54 0.00 0.00 174.62 175.76 1n3k h LEU 17 N 0.71 0.65 -0.19 4.79 5.85 -1.97 0.18 115.31 125.32 1n3k h LEU 17 Ca -0.48 -0.03 -0.08 0.00 0.84 0.00 0.00 57.88 58.13 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 0.51 -0.21 -0.33 -0.34 0.00 0.00 178.44 178.69 1n3k h GLU 18 N 0.75 0.47 -0.96 1.25 4.39 -1.96 -2.85 114.58 115.68 1n3k h GLU 18 Ca 0.20 -0.26 0.01 0.00 0.34 0.00 0.00 59.36 59.65 1n3k h GLU 18 Cb -0.02 0.01 -0.05 0.00 -0.10 0.00 0.00 28.75 28.60 1n3k h GLU 18 CO -0.04 0.84 0.62 -0.44 -1.16 0.00 0.00 179.01 178.84 1n3k h ASP 19 N 0.13 1.11 -0.30 1.42 3.32 -1.75 -2.44 116.42 117.91 1n3k h ASP 19 Ca 0.03 -0.04 0.04 0.00 0.02 0.00 0.00 57.03 57.08 1n3k h ASP 19 Cb 0.76 -0.28 -0.04 0.00 0.22 0.00 0.00 39.33 40.00 1n3k h ASP 19 CO 0.05 0.81 0.08 -0.07 -1.72 0.00 0.00 179.24 178.40 1n3k h LEU 20 N 1.30 0.07 -2.30 1.55 3.38 -0.60 0.12 115.31 118.82 1n3k h LEU 20 Ca 0.35 0.04 0.02 0.00 0.09 0.00 0.00 57.88 58.38 1n3k h LEU 20 Cb -0.13 0.04 -0.00 0.00 0.09 0.00 0.00 40.66 40.65 1n3k h LEU 20 CO -0.07 0.07 0.07 -0.33 0.09 0.00 0.00 178.44 178.27 1n3k h GLU 21 N 0.21 0.00 -0.14 1.13 5.08 -1.21 1.02 114.58 120.66 1n3k h GLU 21 Ca 0.14 0.00 -0.17 0.00 -1.00 0.00 0.00 59.36 58.33 1n3k h GLU 21 Cb 0.13 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.38 1n3k h GLU 21 CO -0.16 0.00 -0.58 0.37 -1.00 0.00 0.00 179.01 177.64 1n3k h GLN 22 N 0.00 0.63 -0.24 2.33 4.15 -0.49 0.49 115.11 121.98 1n3k h GLN 22 Ca 0.03 -0.50 -0.01 0.00 0.77 0.00 0.00 58.65 58.95 1n3k h GLN 22 Cb 0.17 0.10 -0.01 0.00 0.21 0.00 0.00 27.48 27.94 1n3k h GLN 22 CO -0.00 1.12 0.12 -0.07 -1.93 0.00 0.00 178.83 178.07 1n3k h LEU 23 N 0.29 0.30 -0.93 -2.39 3.38 0.12 -1.16 115.31 114.92 1n3k h LEU 23 Ca -0.03 -0.10 0.05 0.00 0.09 0.00 0.00 57.88 57.88 1n3k h LEU 23 Cb 1.21 -0.08 -0.06 0.00 0.09 0.00 0.00 40.66 41.82 1n3k h LEU 23 CO 0.12 0.32 0.60 0.11 0.09 0.00 0.00 178.44 179.68 1n3k h LYS 24 N 0.26 1.09 -0.96 1.13 1.57 0.10 1.07 116.57 120.83 1n3k h LYS 24 Ca 0.08 -0.07 0.00 0.00 -1.87 0.00 0.00 60.65 58.80 1n3k h LYS 24 Cb 0.09 -0.25 -0.05 0.00 0.08 0.00 0.00 32.23 32.11 1n3k h LYS 24 CO -0.01 0.72 0.62 0.77 -0.57 0.00 0.00 179.45 180.98 1n3k h SER 25 N 1.12 1.12 0.38 0.86 0.02 0.57 0.74 113.55 118.37 1n3k h SER 25 Ca 0.39 -0.04 -0.19 0.00 -0.84 0.00 0.00 61.79 61.10 1n3k h SER 25 Cb 0.09 -0.28 -0.01 0.00 0.14 0.00 0.00 62.40 62.34 1n3k h SER 25 CO -0.15 0.83 -0.79 0.00 -1.14 0.00 0.00 176.83 175.59 1n3k h ALA 26 N 1.34 0.57 -0.00 3.77 0.00 0.03 -3.00 119.26 121.97 1n3k h ALA 26 Ca 0.35 -0.65 0.00 0.00 0.00 0.00 0.00 54.91 54.61 1n3k h ALA 26 Cb -0.12 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.61 1n3k h ALA 26 CO -0.07 0.81 -0.02 0.00 0.00 0.00 0.00 179.25 179.97 1n3k h LYS 28 N 0.40 0.23 0.03 0.00 1.79 0.58 1.53 116.57 121.13 1n3k h LYS 28 Ca 0.00 -0.01 -0.27 0.00 -2.18 0.00 0.00 60.65 58.19 1n3k h LYS 28 Cb 0.17 -0.05 0.02 0.00 -1.58 0.00 0.00 32.23 30.79 1n3k h LYS 28 CO 0.00 0.15 -1.08 0.93 -1.08 0.00 0.00 179.45 178.37 1n3k h GLU 29 N 0.23 0.64 0.08 3.15 5.08 -1.82 -3.39 114.58 118.56 1n3k h GLU 29 Ca 0.43 -0.73 -0.36 0.00 -1.00 0.00 0.00 59.36 57.71 1n3k h GLU 29 Cb 1.33 0.22 -0.03 0.00 0.50 0.00 0.00 28.75 30.76 1n3k h GLU 29 CO -0.10 1.31 -2.01 -0.25 -1.00 0.00 0.00 179.01 176.96 1n3k n ASP 30 N -3.82 2.06 -4.58 1.42 8.00 0.24 -4.94 116.55 114.93 1n3k n ASP 30 Ca -0.11 0.18 -0.34 0.00 0.71 0.00 0.00 54.79 55.23 1n3k n ASP 30 Cb 0.90 -0.80 -0.11 0.00 -0.02 0.00 0.00 41.12 41.09 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 -2.53 4.13 0.47 0.53 -1.16 0.50 -5.09 121.20 118.05 1n3k s ILE 31 Ca -0.26 -0.29 -0.25 0.00 -0.51 0.00 0.00 60.65 59.34 1n3k s ILE 31 Cb 0.07 -2.78 -0.08 0.00 0.61 0.00 0.00 42.46 40.28 1n3k s ILE 31 CO 0.71 0.53 1.41 -2.65 -2.81 0.00 0.00 174.94 172.13 1n3k n PRO 32 N 2.97 2.14 0.08 3.50 -0.02 -1.26 -4.27 135.00 138.14 1n3k n PRO 32 Ca -0.18 0.76 0.01 0.00 -2.02 0.00 0.00 63.50 62.08 1n3k n PRO 32 Cb 0.53 -2.61 0.35 0.00 -0.02 0.00 0.00 33.50 31.75 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 2.13 0.32 -0.06 2.55 0.87 -1.93 -1.85 113.55 115.58 1n3k h SER 33 Ca -0.51 -0.07 0.02 0.00 -1.23 0.00 0.00 61.79 60.00 1n3k h SER 33 Cb 1.28 -0.08 -0.00 0.00 -0.44 0.00 0.00 62.40 63.15 1n3k h SER 33 CO 0.60 0.46 0.06 -0.08 -0.53 0.00 0.00 176.83 177.34 1n3k h GLU 34 N 0.32 0.00 0.00 2.24 4.81 -2.02 -1.72 114.58 118.21 1n3k h GLU 34 Ca 0.06 0.00 -0.29 0.00 -0.13 0.00 0.00 59.36 59.00 1n3k h GLU 34 Cb 0.38 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 29.71 1n3k h GLU 34 CO 0.02 0.00 -2.15 1.63 -0.73 0.00 0.00 179.01 177.78 1n3k n LYS 35 N -3.86 0.67 -0.05 1.92 4.76 -0.85 -4.27 118.16 116.48 1n3k n LYS 35 Ca -0.02 0.03 0.08 0.00 -2.87 0.00 0.00 58.31 55.53 1n3k n LYS 35 Cb 0.16 -1.58 0.46 0.00 -1.84 0.00 0.00 35.03 32.22 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 0.43 -0.64 4.39 0.87 -0.53 -1.67 113.55 116.41 1n3k h SER 36 Ca -0.40 -0.00 -0.04 0.00 -1.23 0.00 0.00 61.79 60.11 1n3k h SER 36 Cb 1.99 -0.10 -0.03 0.00 -0.44 0.00 0.00 62.40 63.82 1n3k h SER 36 CO 0.03 0.29 0.25 -0.33 -0.53 0.00 0.00 176.83 176.54 1n3k h GLU 37 N 0.50 0.99 -0.01 2.24 5.08 -1.67 -2.45 114.58 119.25 1n3k h GLU 37 Ca 0.22 -0.17 0.00 0.00 -1.00 0.00 0.00 59.36 58.40 1n3k h GLU 37 Cb 0.23 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.32 1n3k h GLU 37 CO -0.06 0.82 -0.06 -0.85 -1.00 0.00 0.00 179.01 177.86 1n3k n GLU 38 N -4.29 1.36 -2.73 2.33 0.28 -0.68 -4.60 120.64 112.30 1n3k n GLU 38 Ca 0.06 -0.72 -0.43 0.00 -0.16 0.00 0.00 57.16 55.90 1n3k n GLU 38 Cb 0.19 -1.49 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 -0.19 4.12 0.97 3.84 5.41 -0.89 -4.66 119.36 127.96 1n3k n ILE 39 Ca 0.18 -4.42 0.12 0.00 1.00 0.00 0.00 62.75 59.63 1n3k n ILE 39 Cb 0.32 -2.42 0.28 0.00 -0.71 0.00 0.00 39.64 37.11 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 5.22 0.18 -3.71 1.39 5.66 -1.26 -4.82 114.28 116.93 1n3k n THR 40 Ca 0.42 -0.48 -0.14 0.00 -3.05 0.00 0.00 64.05 60.80 1n3k n THR 40 Cb 0.43 0.92 -0.08 0.00 -1.55 0.00 0.00 70.33 70.06 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 0.46 1.09 -1.32 -1.26 -4.73 115.64 108.11 1n3k s THR 41 Ca 0.34 -0.41 0.12 0.00 -1.21 0.00 0.00 61.69 60.53 1n3k s THR 41 Cb 0.20 -0.74 0.25 0.00 -1.51 0.00 0.00 72.50 70.71 1n3k s THR 41 CO 0.30 -0.23 2.09 1.23 -2.21 0.00 0.00 174.62 175.81 1n3k h GLY 42 N 3.57 0.24 1.00 6.08 0.00 -1.88 0.19 103.07 112.29 1n3k h GLY 42 Ca -0.30 -0.10 -0.07 0.00 0.00 0.00 0.00 47.33 46.87 1n3k h GLY 42 CO 0.41 0.09 0.05 1.76 0.00 0.00 0.00 176.54 178.85 1n3k h SER 43 N 0.23 0.85 -0.34 0.19 0.02 -1.91 0.54 113.55 113.13 1n3k h SER 43 Ca 0.06 -0.28 -0.04 0.00 -0.84 0.00 0.00 61.79 60.69 1n3k h SER 43 Cb 0.02 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 62.31 1n3k h SER 43 CO -0.01 0.92 0.11 0.00 -1.14 0.00 0.00 176.83 176.71 1n3k h ALA 44 N 0.96 1.42 0.07 3.77 0.00 -1.11 0.55 119.26 124.91 1n3k h ALA 44 Ca 0.15 -0.16 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 1n3k h ALA 44 Cb 0.46 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.07 1n3k h ALA 44 CO 0.02 0.43 -0.03 2.35 0.00 0.00 0.00 179.25 182.01 1n3k h TRP 45 N 0.60 -0.08 -0.90 0.00 7.01 -0.47 -2.36 115.95 119.75 1n3k h TRP 45 Ca 0.14 -0.00 0.09 0.00 2.11 0.00 0.00 58.89 61.23 1n3k h TRP 45 Cb 0.22 0.03 -0.06 0.00 -2.10 0.00 0.00 29.16 27.24 1n3k h TRP 45 CO 0.01 0.38 0.58 0.74 -2.79 0.00 0.00 178.44 177.36 1n3k h PHE 46 N -0.96 0.98 -0.57 2.65 0.04 0.17 1.04 116.94 120.28 1n3k h PHE 46 Ca -0.01 0.03 -0.04 0.00 2.80 0.00 0.00 57.97 60.74 1n3k h PHE 46 Cb 0.50 -0.32 -0.02 0.00 2.20 0.00 0.00 35.95 38.31 1n3k h PHE 46 CO 0.12 0.46 0.18 0.77 -0.60 0.00 0.00 178.31 179.23 1n3k h SER 47 N 0.91 0.83 -0.03 2.17 0.02 0.04 1.67 113.55 119.16 1n3k h SER 47 Ca 0.41 -0.20 -0.00 0.00 -0.84 0.00 0.00 61.79 61.16 1n3k h SER 47 Cb 0.38 -0.22 -0.00 0.00 0.14 0.00 0.00 62.40 62.70 1n3k h SER 47 CO -0.18 0.81 0.00 0.15 -1.14 0.00 0.00 176.83 176.48 1n3k h PHE 48 N 0.80 0.05 -0.58 3.45 3.57 -0.53 0.77 116.94 124.47 1n3k h PHE 48 Ca 0.19 -0.01 0.09 0.00 3.53 0.00 0.00 57.97 61.76 1n3k h PHE 48 Cb 0.28 -0.01 -0.07 0.00 2.79 0.00 0.00 35.95 38.93 1n3k h PHE 48 CO 0.02 0.32 0.21 -0.07 -2.23 0.00 0.00 178.31 176.55 1n3k h LEU 49 N -0.23 0.20 -0.36 0.59 4.07 0.14 0.39 115.31 120.11 1n3k h LEU 49 Ca 0.01 0.08 -0.04 0.00 0.08 0.00 0.00 57.88 58.01 1n3k h LEU 49 Cb 0.30 0.06 -0.01 0.00 1.08 0.00 0.00 40.66 42.08 1n3k h LEU 49 CO 0.00 0.13 0.08 -0.33 -1.08 0.00 0.00 178.44 177.24 1n3k h GLU 50 N 0.39 0.59 -0.06 1.13 5.08 0.27 -2.06 114.58 119.91 1n3k h GLU 50 Ca 0.29 -0.15 0.02 0.00 -1.00 0.00 0.00 59.36 58.52 1n3k h GLU 50 Cb 0.35 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.52 1n3k h GLU 50 CO -0.30 0.64 0.05 0.77 -1.00 0.00 0.00 179.01 179.17 1n3k h SER 51 N 0.44 0.00 -5.62 1.42 0.02 0.19 -3.43 113.55 106.57 1n3k h SER 51 Ca 0.11 0.00 -0.36 0.00 -0.84 0.00 0.00 61.79 60.70 1n3k h SER 51 Cb 0.32 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.86 1n3k h SER 51 CO 0.00 0.00 -0.09 1.41 -1.14 0.00 0.00 176.83 177.01 1n3k n HIS 52 N -4.34 -1.98 -0.74 3.45 8.25 0.12 -5.01 115.22 114.98 1n3k n HIS 52 Ca -0.01 -1.55 -0.19 0.00 -0.26 0.00 0.00 57.72 55.71 1n3k n HIS 52 Cb 0.15 -0.37 0.09 0.00 1.12 0.00 0.00 29.99 30.99 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 -2.32 5.03 -0.01 0.41 5.03 -1.26 -4.13 115.26 118.01 1n3k n ASN 53 Ca 0.08 -3.19 0.10 0.00 0.87 0.00 0.00 54.58 52.44 1n3k n ASN 53 Cb 0.43 -0.86 -0.15 0.00 -1.02 0.00 0.00 39.78 38.18 1n3k n ASN 53 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72 1n3k n LYS 54 N -0.38 0.54 -3.25 3.52 4.76 -1.15 -4.90 118.16 117.30 1n3k n LYS 54 Ca 0.41 -0.13 -0.03 0.00 -2.87 0.00 0.00 58.31 55.70 1n3k n LYS 54 Cb 0.98 -1.48 -0.04 0.00 -1.84 0.00 0.00 35.03 32.65 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 -1.05 0.00 -0.35 0.20 -1.06 -4.73 118.68 107.75 1n3k s LEU 55 Ca -0.03 0.41 -0.03 0.00 0.69 0.00 0.00 54.13 55.17 1n3k s LEU 55 Cb 0.14 1.62 0.06 0.00 -0.43 0.00 0.00 46.19 47.57 1n3k s LEU 55 CO 0.85 -0.29 0.34 0.47 -0.29 0.00 0.00 176.35 177.43 1n3k n ASP 56 N 5.39 0.12 0.19 3.68 8.00 -1.20 -3.97 116.55 128.76 1n3k n ASP 56 Ca -0.01 -1.18 0.13 0.00 0.71 0.00 0.00 54.79 54.44 1n3k n ASP 56 Cb 0.51 -0.25 0.40 0.00 -0.02 0.00 0.00 41.12 41.75 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 -1.99 -3.31 116.57 115.12 1n3k h LYS 57 Ca -0.11 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.63 1n3k h LYS 57 Cb 0.33 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.66 1n3k h LYS 57 CO 0.09 0.00 -0.61 -0.40 -2.09 0.00 0.00 179.45 176.44 1n3k n ASP 58 N -2.74 3.06 -4.46 7.07 5.75 -1.26 -4.73 116.55 119.24 1n3k n ASP 58 Ca 0.03 -0.12 -0.43 0.00 -0.01 0.00 0.00 54.79 54.26 1n3k n ASP 58 Cb 0.41 0.85 -0.04 0.00 -1.03 0.00 0.00 41.12 41.31 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 -1.47 6.21 -0.00 -1.12 0.01 -1.25 -4.79 114.94 112.54 1n3k s ASN 59 Ca 0.00 -0.88 0.02 0.00 -0.71 0.00 0.00 52.86 51.29 1n3k s ASN 59 Cb 0.00 -2.40 0.06 0.00 0.41 0.00 0.00 41.25 39.32 1n3k s ASN 59 CO 0.00 -1.33 1.05 0.00 -1.51 0.00 0.00 177.10 175.31 1n3k n LEU 60 N 7.43 2.18 -0.24 0.60 -0.00 -1.26 -3.23 117.00 122.47 1n3k n LEU 60 Ca -0.03 -2.00 -0.01 0.00 -0.00 0.00 0.00 56.01 53.96 1n3k n LEU 60 Cb 0.46 -0.05 0.10 0.00 -0.00 0.00 0.00 43.42 43.93 1n3k n LEU 60 CO 0.63 0.54 1.10 0.28 -0.00 0.00 0.00 177.39 179.94 1n3k h SER 61 N 0.38 0.59 -0.32 1.45 0.02 -1.92 0.65 113.55 114.40 1n3k h SER 61 Ca 0.00 0.03 -0.12 0.00 -0.84 0.00 0.00 61.79 60.85 1n3k h SER 61 Cb 0.55 -0.09 -0.01 0.00 0.14 0.00 0.00 62.40 62.99 1n3k h SER 61 CO 0.00 0.38 -0.28 0.22 -1.14 0.00 0.00 176.83 176.01 1n3k h TYR 62 N 0.72 0.89 -0.08 3.45 3.20 -1.85 -2.40 116.97 120.91 1n3k h TYR 62 Ca 0.30 -0.26 -0.05 0.00 3.14 0.00 0.00 58.73 61.86 1n3k h TYR 62 Cb 0.17 -0.19 0.00 0.00 1.54 0.00 0.00 36.73 38.25 1n3k h TYR 62 CO -0.07 1.02 -0.16 -0.84 -1.64 0.00 0.00 178.16 176.47 1n3k h ILE 63 N 0.51 1.41 -0.69 1.81 3.07 -1.77 -2.37 117.51 119.49 1n3k h ILE 63 Ca 0.05 -1.46 0.20 0.00 1.55 0.00 0.00 64.86 65.20 1n3k h ILE 63 Cb 0.85 2.18 -0.03 0.00 -0.27 0.00 0.00 36.82 39.56 1n3k h ILE 63 CO 0.07 0.41 0.51 -0.08 -1.05 0.00 0.00 178.15 178.01 1n3k h GLU 64 N -0.23 0.00 -0.18 0.16 4.81 0.25 0.45 114.58 119.84 1n3k h GLU 64 Ca 0.00 0.00 -0.08 0.00 -0.13 0.00 0.00 59.36 59.15 1n3k h GLU 64 Cb 0.74 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.12 1n3k h GLU 64 CO 0.03 0.00 -0.22 1.25 -0.73 0.00 0.00 179.01 179.35 1n3k h HIS 65 N 0.00 0.56 -0.21 0.92 2.76 -1.13 -0.01 115.15 118.04 1n3k h HIS 65 Ca 0.33 -0.18 0.04 0.00 -2.20 0.00 0.00 60.37 58.35 1n3k h HIS 65 Cb 1.34 -0.11 -0.03 0.00 1.55 0.00 0.00 27.41 30.15 1n3k h HIS 65 CO 0.00 0.85 -0.01 0.82 -1.30 0.00 0.00 177.93 178.29 1n3k h ILE 66 N 0.10 0.84 -0.22 6.26 1.08 0.32 1.00 117.51 126.89 1n3k h ILE 66 Ca 0.02 -0.02 -0.03 0.00 -0.39 0.00 0.00 64.86 64.44 1n3k h ILE 66 Cb 0.78 0.78 -0.01 0.00 -3.07 0.00 0.00 36.82 35.30 1n3k h ILE 66 CO 0.05 0.01 -0.01 -0.26 -0.69 0.00 0.00 178.15 177.25 1n3k h PHE 67 N 0.05 0.33 0.12 1.37 0.04 -1.04 0.45 116.94 118.26 1n3k h PHE 67 Ca 0.10 -0.02 -0.01 0.00 2.80 0.00 0.00 57.97 60.84 1n3k h PHE 67 Cb 0.13 -0.10 0.00 0.00 2.20 0.00 0.00 35.95 38.18 1n3k h PHE 67 CO -0.19 0.35 -0.06 1.49 -0.60 0.00 0.00 178.31 179.30 1n3k h GLU 68 N 0.32 -0.16 -0.05 1.51 4.81 0.10 -3.21 114.58 117.90 1n3k h GLU 68 Ca 0.07 0.01 -0.05 0.00 -0.13 0.00 0.00 59.36 59.26 1n3k h GLU 68 Cb 0.24 0.04 -0.01 0.00 0.63 0.00 0.00 28.75 29.64 1n3k h GLU 68 CO 0.01 0.31 -0.21 -0.84 -0.73 0.00 0.00 179.01 177.55 1n3k h ILE 69 N -0.76 1.17 -4.02 2.32 3.07 0.11 -3.42 117.51 115.97 1n3k h ILE 69 Ca -0.02 -0.80 -0.46 0.00 1.55 0.00 0.00 64.86 65.13 1n3k h ILE 69 Cb 0.54 1.37 -0.01 0.00 -0.27 0.00 0.00 36.82 38.46 1n3k h ILE 69 CO 0.03 0.24 0.36 -0.94 -1.05 0.00 0.00 178.15 176.78 1n3k s SER 70 N -6.95 6.84 -0.98 2.16 1.04 0.15 -4.94 113.70 111.03 1n3k s SER 70 Ca -0.04 1.81 -0.07 0.00 0.48 0.00 0.00 55.95 58.13 1n3k s SER 70 Cb 0.15 -2.56 -0.05 0.00 0.10 0.00 0.00 66.02 63.67 1n3k s SER 70 CO 0.71 -0.43 2.93 0.54 0.98 0.00 0.00 173.24 177.98 1n3k n ARG 71 N -0.46 3.34 -3.25 4.02 5.12 -1.26 -4.58 116.66 119.59 1n3k n ARG 71 Ca 0.06 -2.29 -0.24 0.00 -1.93 0.00 0.00 57.85 53.46 1n3k n ARG 71 Cb 0.53 -2.46 -0.08 0.00 -1.16 0.00 0.00 32.46 29.29 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 2.38 0.44 0.16 5.56 3.00 -1.26 -4.97 116.66 121.97 1n3k n ARG 72 Ca 0.61 -3.07 0.11 0.00 -0.00 0.00 0.00 57.85 55.51 1n3k n ARG 72 Cb 0.44 -1.46 0.58 0.00 0.00 0.00 0.00 32.46 32.02 1n3k n ARG 72 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.63 177.28 1n3k n PRO 73 N 2.21 0.15 -0.20 -0.14 -0.04 -1.26 -2.37 135.00 133.36 1n3k n PRO 73 Ca 0.25 0.61 -0.09 0.00 -0.04 0.00 0.00 63.50 64.23 1n3k n PRO 73 Cb 0.51 -1.95 0.02 0.00 -0.04 0.00 0.00 33.50 32.04 1n3k n PRO 73 CO 0.00 0.00 0.00 -0.44 -0.04 0.00 0.00 175.50 175.02 1n3k h ASP 74 N 0.00 0.89 -0.02 3.54 3.32 -1.94 0.33 116.42 122.55 1n3k h ASP 74 Ca 0.00 -0.26 -0.02 0.00 0.02 0.00 0.00 57.03 56.77 1n3k h ASP 74 Cb 0.06 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 39.37 1n3k h ASP 74 CO 0.00 0.93 -0.05 -0.07 -1.72 0.00 0.00 179.24 178.33 1n3k h LEU 75 N 0.82 0.08 -0.94 1.55 4.07 -1.83 -3.05 115.31 116.01 1n3k h LEU 75 Ca 0.17 -0.59 0.11 0.00 0.08 0.00 0.00 57.88 57.65 1n3k h LEU 75 Cb 0.42 -0.02 -0.08 0.00 1.08 0.00 0.00 40.66 42.06 1n3k h LEU 75 CO 0.01 0.65 0.58 0.25 -1.08 0.00 0.00 178.44 178.85 1n3k h LEU 76 N -0.49 0.85 -0.62 1.67 5.85 -1.50 -1.29 115.31 119.78 1n3k h LEU 76 Ca -0.00 0.05 0.07 0.00 0.84 0.00 0.00 57.88 58.84 1n3k h LEU 76 Cb 0.64 -0.12 -0.06 0.00 0.37 0.00 0.00 40.66 41.49 1n3k h LEU 76 CO 0.01 0.47 0.30 0.74 -0.34 0.00 0.00 178.44 179.62 1n3k h THR 77 N 0.94 0.89 -0.72 1.05 2.02 -0.32 1.04 112.91 117.80 1n3k h THR 77 Ca 0.46 -0.19 -0.05 0.00 0.77 0.00 0.00 66.41 67.40 1n3k h THR 77 Cb 0.42 0.29 -0.03 0.00 -1.74 0.00 0.00 68.15 67.09 1n3k h THR 77 CO -0.25 0.10 0.24 0.24 0.37 0.00 0.00 175.52 176.22 1n3k h MET 78 N 0.55 1.11 -0.25 6.66 2.86 -1.14 1.32 114.93 126.04 1n3k h MET 78 Ca 0.29 -0.22 -0.07 0.00 -2.06 0.00 0.00 59.70 57.64 1n3k h MET 78 Cb 0.25 -0.17 -0.01 0.00 0.06 0.00 0.00 31.60 31.74 1n3k h MET 78 CO -0.22 0.93 -0.13 0.28 1.06 0.00 0.00 176.91 178.83 1n3k h VAL 79 N 1.07 1.30 -0.02 -2.22 2.07 -0.75 0.15 116.25 117.85 1n3k h VAL 79 Ca 0.24 -1.22 -0.00 0.00 0.82 0.00 0.00 66.70 66.54 1n3k h VAL 79 Cb 0.27 1.57 -0.00 0.00 -1.52 0.00 0.00 31.29 31.61 1n3k h VAL 79 CO -0.01 0.38 0.00 0.58 0.02 0.00 0.00 177.57 178.54 1n3k h VAL 80 N 0.24 1.18 -0.90 2.57 2.07 0.15 -0.45 116.25 121.10 1n3k h VAL 80 Ca 0.05 -0.52 0.00 0.00 0.82 0.00 0.00 66.70 67.05 1n3k h VAL 80 Cb 0.64 1.50 -0.04 0.00 -1.52 0.00 0.00 31.29 31.86 1n3k h VAL 80 CO 0.04 0.14 0.57 0.44 0.02 0.00 0.00 177.57 178.78 1n3k h ASP 81 N -0.19 1.06 -0.48 0.57 3.32 0.17 -2.04 116.42 118.83 1n3k h ASP 81 Ca 0.01 -0.04 -0.04 0.00 0.02 0.00 0.00 57.03 56.97 1n3k h ASP 81 Cb 0.22 -0.27 -0.02 0.00 0.22 0.00 0.00 39.33 39.49 1n3k h ASP 81 CO -0.00 0.79 0.14 0.22 -1.72 0.00 0.00 179.24 178.66 1n3k h TYR 82 N 1.23 0.79 -0.69 4.55 5.03 -0.78 0.79 116.97 127.89 1n3k h TYR 82 Ca 0.33 -0.08 0.15 0.00 2.58 0.00 0.00 58.73 61.70 1n3k h TYR 82 Cb -0.10 -0.23 -0.11 0.00 1.55 0.00 0.00 36.73 37.84 1n3k h TYR 82 CO 0.00 0.70 0.11 -0.09 -1.32 0.00 0.00 178.16 177.56 1n3k h ARG 83 N 0.65 0.20 0.06 1.82 1.12 -0.34 0.30 114.38 118.19 1n3k h ARG 83 Ca 0.15 -0.01 -0.21 0.00 -1.11 0.00 0.00 59.98 58.80 1n3k h ARG 83 Cb 0.29 -0.05 0.02 0.00 -0.01 0.00 0.00 29.97 30.22 1n3k h ARG 83 CO -0.00 0.14 -0.86 1.15 -3.11 0.00 0.00 179.97 177.28 1n3k h THR 84 N 0.21 1.39 -0.09 0.20 2.02 -1.34 -2.42 112.91 112.87 1n3k h THR 84 Ca 0.38 -2.28 -0.01 0.00 0.77 0.00 0.00 66.41 65.27 1n3k h THR 84 Cb 0.63 2.70 -0.00 0.00 -1.74 0.00 0.00 68.15 69.74 1n3k h THR 84 CO -0.52 0.67 0.03 0.08 0.37 0.00 0.00 175.52 176.16 1n3k h ARG 85 N 0.01 0.14 -0.00 6.66 0.11 0.02 0.37 114.38 121.69 1n3k h ARG 85 Ca -0.12 -0.03 -0.14 0.00 0.10 0.00 0.00 59.98 59.79 1n3k h ARG 85 Cb 1.58 -0.02 -0.02 0.00 1.11 0.00 0.00 29.97 32.62 1n3k h ARG 85 CO 0.17 0.28 -0.66 0.28 0.10 0.00 0.00 179.97 180.13 1n3k h VAL 86 N -0.03 1.48 -0.33 0.08 2.07 -0.59 -2.41 116.25 116.51 1n3k h VAL 86 Ca 0.03 -2.27 -0.07 0.00 0.82 0.00 0.00 66.70 65.21 1n3k h VAL 86 Cb 0.19 2.22 -0.02 0.00 -1.52 0.00 0.00 31.29 32.17 1n3k h VAL 86 CO -0.00 0.65 -0.10 0.25 0.02 0.00 0.00 177.57 178.38 1n3k h LEU 87 N 0.00 0.55 -1.19 2.57 5.85 -1.16 1.06 115.31 122.99 1n3k h LEU 87 Ca -0.01 -0.14 -0.07 0.00 0.84 0.00 0.00 57.88 58.50 1n3k h LEU 87 Cb 1.17 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 42.05 1n3k h LEU 87 CO 0.09 0.69 -0.33 0.50 -0.34 0.00 0.00 178.44 179.05 1n3k h LYS 88 N 0.52 0.00 0.00 1.25 1.63 0.18 -2.90 116.57 117.26 1n3k h LYS 88 Ca 0.10 0.00 -0.03 0.00 -0.85 0.00 0.00 60.65 59.87 1n3k h LYS 88 Cb 0.50 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.12 1n3k h LYS 88 CO 0.03 0.33 -0.30 0.82 -3.45 0.00 0.00 179.45 176.88 1n3k h ILE 89 N 0.00 0.48 -0.61 2.00 2.04 -0.79 -3.37 117.51 117.26 1n3k h ILE 89 Ca -0.00 -1.43 -0.72 0.00 1.00 0.00 0.00 64.86 63.71 1n3k h ILE 89 Cb 0.74 0.98 -0.07 0.00 -0.74 0.00 0.00 36.82 37.73 1n3k h ILE 89 CO 0.04 0.16 2.90 -1.20 0.00 0.00 0.00 178.15 180.06 1n3k n SER 90 N -4.66 6.56 -4.55 1.72 7.64 0.35 -4.90 113.62 115.78 1n3k n SER 90 Ca -0.08 -2.90 -0.33 0.00 1.01 0.00 0.00 58.87 56.56 1n3k n SER 90 Cb 0.26 -1.51 -0.04 0.00 -1.01 0.00 0.00 64.21 61.90 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 1.16 2.53 -0.95 1.43 2.02 -1.10 -4.70 118.70 119.09 1n3k s GLU 91 Ca 0.53 0.32 -0.07 0.00 0.02 0.00 0.00 54.97 55.77 1n3k s GLU 91 Cb 0.15 -4.66 -0.10 0.00 0.10 0.00 0.00 34.13 29.62 1n3k s GLU 91 CO -0.06 -3.06 3.07 0.39 0.02 0.00 0.00 175.26 175.61 1n3k n GLU 92 N 9.05 3.17 0.15 1.61 1.02 -1.26 -4.59 120.64 129.79 1n3k n GLU 92 Ca 0.29 -2.03 0.06 0.00 -0.02 0.00 0.00 57.16 55.46 1n3k n GLU 92 Cb 0.50 -2.46 0.53 0.00 -0.02 0.00 0.00 31.44 29.99 1n3k n GLU 92 CO 0.00 0.00 0.00 -0.44 1.18 0.00 0.00 177.13 177.87 1n3k h ASP 93 N 4.11 0.20 -0.14 1.62 3.32 -1.97 -0.91 116.42 122.64 1n3k h ASP 93 Ca 0.59 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.63 1n3k h ASP 93 Cb 0.72 -0.05 0.00 0.00 0.22 0.00 0.00 39.33 40.22 1n3k h ASP 93 CO 1.16 0.17 0.00 -0.62 -1.72 0.00 0.00 179.24 178.23 1n3k n GLU 94 N -4.48 1.33 -0.07 3.56 1.02 -1.26 -3.90 120.64 116.83 1n3k n GLU 94 Ca -0.01 -0.51 -0.12 0.00 -0.02 0.00 0.00 57.16 56.51 1n3k n GLU 94 Cb 0.10 -1.13 0.01 0.00 -0.02 0.00 0.00 31.44 30.40 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 0.83 0.88 -0.18 -4.62 5.85 -1.54 -2.84 115.31 113.69 1n3k h LEU 95 Ca 0.00 -0.43 0.00 0.00 0.84 0.00 0.00 57.88 58.29 1n3k h LEU 95 Cb 0.19 -0.25 0.00 0.00 0.37 0.00 0.00 40.66 40.97 1n3k h LEU 95 CO 0.00 1.19 0.00 0.47 -0.34 0.00 0.00 178.44 179.76 1n3k n ASP 96 N -4.03 0.74 -4.65 1.25 8.00 -1.25 -4.75 116.55 111.86 1n3k n ASP 96 Ca -0.03 0.60 -0.43 0.00 0.71 0.00 0.00 54.79 55.64 1n3k n ASP 96 Cb 0.57 -0.79 -0.02 0.00 -0.02 0.00 0.00 41.12 40.86 1n3k n ASP 96 CO 0.00 0.00 0.00 0.42 -0.39 0.00 0.00 177.20 177.23 1n3k s THR 97 N -3.15 4.46 -1.57 -3.53 -4.23 -1.07 -4.90 115.64 101.64 1n3k s THR 97 Ca 0.09 1.73 0.10 0.00 -1.18 0.00 0.00 61.69 62.43 1n3k s THR 97 Cb 0.12 -4.23 0.36 0.00 1.34 0.00 0.00 72.50 70.08 1n3k s THR 97 CO 0.54 -0.28 1.23 0.29 -0.54 0.00 0.00 174.62 175.86 1n3k n LYS 98 N 6.66 2.21 -2.57 3.99 4.01 -1.26 -4.93 118.16 126.27 1n3k n LYS 98 Ca 0.13 -1.42 -0.34 0.00 -0.51 0.00 0.00 58.31 56.17 1n3k n LYS 98 Cb 0.46 -1.48 -0.04 0.00 -0.51 0.00 0.00 35.03 33.47 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 -1.12 3.84 0.00 -0.35 1.43 -1.26 -5.07 118.68 116.15 1n3k s LEU 99 Ca 0.26 1.86 0.00 0.00 -1.03 0.00 0.00 54.13 55.22 1n3k s LEU 99 Cb 0.15 -4.55 0.00 0.00 0.03 0.00 0.00 46.19 41.82 1n3k s LEU 99 CO 0.14 -0.71 0.00 0.35 0.23 0.00 0.00 176.35 176.36 1n3k n THR 100 N -0.98 0.00 -2.96 5.49 -2.24 -1.26 -4.83 114.28 107.50 1n3k n THR 100 Ca 0.09 0.00 -0.44 0.00 -2.27 0.00 0.00 64.05 61.43 1n3k n THR 100 Cb 0.53 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.76 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 0.00 3.47 -3.46 -0.78 3.00 -1.26 -4.92 116.66 112.71 1n3k n ARG 101 Ca 0.00 -3.96 -0.42 0.00 -0.01 0.00 0.00 57.85 53.46 1n3k n ARG 101 Cb 0.00 -2.92 -0.03 0.00 0.00 0.00 0.00 32.46 29.51 1n3k n ARG 101 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.63 178.05 1n3k s ILE 102 N 0.73 5.23 0.56 0.55 1.09 -1.26 -4.89 121.20 123.22 1n3k s ILE 102 Ca 0.40 -3.23 0.42 0.00 -1.10 0.00 0.00 60.65 57.14 1n3k s ILE 102 Cb -0.03 -4.21 0.42 0.00 -1.06 0.00 0.00 42.46 37.58 1n3k s ILE 102 CO -0.01 -1.08 2.28 1.55 -0.10 0.00 0.00 174.94 177.57 1n3k h PRO 103 N 6.84 0.00 -0.00 2.79 0.13 -1.92 0.96 132.00 140.80 1n3k h PRO 103 Ca 0.13 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.26 1n3k h PRO 103 Cb 0.91 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.04 1n3k h PRO 103 CO 0.87 0.00 -0.05 -1.13 -0.23 0.00 0.00 178.00 177.46 1n3k n SER 104 N -2.97 0.20 0.11 1.44 3.41 -1.26 -4.55 113.62 110.00 1n3k n SER 104 Ca -0.03 -0.35 0.00 0.00 -0.26 0.00 0.00 58.87 58.23 1n3k n SER 104 Cb 0.07 -0.18 0.00 0.00 -0.26 0.00 0.00 64.21 63.85 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 -1.14 2.76 -1.77 7.33 0.00 -0.01 -5.10 120.51 122.59 1n3k n ALA 105 Ca 0.15 0.00 -0.39 0.00 0.00 0.00 0.00 53.44 53.20 1n3k n ALA 105 Cb 0.25 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.64 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 4.76 -0.31 0.00 1.02 0.31 -5.02 119.74 118.51 1n3k s LYS 106 Ca 0.00 1.43 -0.19 0.00 0.02 0.00 0.00 55.97 57.23 1n3k s LYS 106 Cb 0.00 -3.13 -0.01 0.00 -0.52 0.00 0.00 37.83 34.17 1n3k s LYS 106 CO 0.00 0.44 0.55 0.15 -0.92 0.00 0.00 175.35 175.57 1n3k s LYS 107 N -1.46 3.86 0.93 1.68 -0.14 -1.26 -4.01 119.74 119.33 1n3k s LYS 107 Ca 0.44 0.14 -0.12 0.00 -1.36 0.00 0.00 55.97 55.07 1n3k s LYS 107 Cb -0.24 -3.73 0.15 0.00 -1.68 0.00 0.00 37.83 32.33 1n3k s LYS 107 CO 0.29 -0.52 1.09 1.52 -0.76 0.00 0.00 175.35 176.97 1n3k s TYR 108 N 2.44 2.15 -1.24 3.18 1.13 -1.26 -4.96 117.35 118.79 1n3k s TYR 108 Ca 0.21 1.28 0.19 0.00 -1.41 0.00 0.00 57.07 57.34 1n3k s TYR 108 Cb -0.15 -3.17 0.68 0.00 -1.10 0.00 0.00 41.96 38.22 1n3k s TYR 108 CO 0.12 -2.61 1.59 0.36 -2.51 0.00 0.00 175.55 172.50 1n3k n LYS 109 N -4.03 3.50 0.18 -3.49 2.85 -1.26 -4.27 118.16 111.64 1n3k n LYS 109 Ca 0.07 -2.81 0.05 0.00 -1.05 0.00 0.00 58.31 54.57 1n3k n LYS 109 Cb 0.55 -1.81 0.51 0.00 -0.65 0.00 0.00 35.03 33.63 1n3k n LYS 109 CO 0.00 0.00 0.00 -0.44 -0.05 0.00 0.00 177.40 176.91 1n3k h ASP 110 N 3.95 0.12 -3.36 -5.58 3.32 -2.04 -3.40 116.42 109.43 1n3k h ASP 110 Ca 0.00 -0.01 -0.55 0.00 0.02 0.00 0.00 57.03 56.48 1n3k h ASP 110 Cb 1.34 -0.03 -0.04 0.00 0.22 0.00 0.00 39.33 40.82 1n3k h ASP 110 CO 0.18 0.19 0.05 -0.63 -1.72 0.00 0.00 179.24 177.31 1n3k s ILE 111 N -4.91 4.60 -0.61 0.35 1.01 -1.26 -5.02 121.20 115.36 1n3k s ILE 111 Ca -0.05 1.39 -0.24 0.00 0.00 0.00 0.00 60.65 61.74 1n3k s ILE 111 Cb 0.16 -3.98 0.05 0.00 0.01 0.00 0.00 42.46 38.70 1n3k s ILE 111 CO 0.70 0.52 1.00 -0.63 0.00 0.00 0.00 174.94 176.53 1n3k s ILE 112 N -1.16 4.27 -0.45 2.92 -1.09 -1.26 -4.89 121.20 119.54 1n3k s ILE 112 Ca 0.32 0.13 -0.01 0.00 -2.23 0.00 0.00 60.65 58.86 1n3k s ILE 112 Cb -0.21 -4.64 0.34 0.00 -1.58 0.00 0.00 42.46 36.38 1n3k s ILE 112 CO 0.22 -1.32 1.98 0.54 -1.23 0.00 0.00 174.94 175.12 1n3k n ARG 113 N 7.82 2.16 -2.88 2.79 1.74 -1.26 -4.96 116.66 122.06 1n3k n ARG 113 Ca 0.00 -2.31 -0.38 0.00 -0.77 0.00 0.00 57.85 54.40 1n3k n ARG 113 Cb 0.47 -1.91 -0.06 0.00 -1.02 0.00 0.00 32.46 29.94 1n3k n ARG 113 CO 0.00 0.00 0.00 -0.65 -1.52 0.00 0.00 177.63 175.46 1n3k s GLN 114 N -2.67 4.57 0.63 5.56 -0.21 -1.26 -4.93 119.66 121.36 1n3k s GLN 114 Ca 0.45 1.24 0.29 0.00 0.02 0.00 0.00 55.36 57.36 1n3k s GLN 114 Cb 0.36 -3.01 1.56 0.00 1.00 0.00 0.00 33.01 32.92 1n3k s GLN 114 CO 0.00 0.41 1.92 -1.35 -2.12 0.00 0.00 175.29 174.16 1n3k h PRO 115 N 3.66 0.00 -6.08 2.91 0.11 -2.06 -3.35 132.00 127.19 1n3k h PRO 115 Ca -0.47 0.00 -0.50 0.00 0.11 0.00 0.00 66.00 65.14 1n3k h PRO 115 Cb 1.20 0.00 -0.07 0.00 0.11 0.00 0.00 31.00 32.23 1n3k h PRO 115 CO 0.66 0.00 1.20 -1.12 -0.21 0.00 0.00 178.00 178.53 1n3k s SER 116 N -4.83 5.93 -1.17 -2.05 0.01 -1.26 -4.89 113.70 105.44 1n3k s SER 116 Ca -0.04 -0.72 -0.22 0.00 1.31 0.00 0.00 55.95 56.29 1n3k s SER 116 Cb 0.12 -2.56 -0.05 0.00 0.21 0.00 0.00 66.02 63.74 1n3k s SER 116 CO 0.40 -1.99 1.88 -0.70 0.41 0.00 0.00 173.24 173.24 1n3k s GLU 117 N 5.94 2.81 0.00 12.44 2.12 -1.26 -4.71 118.70 136.04 1n3k s GLU 117 Ca 0.51 -1.24 0.14 0.00 0.36 0.00 0.00 54.97 54.74 1n3k s GLU 117 Cb -0.06 -5.29 0.61 0.00 0.26 0.00 0.00 34.13 29.66 1n3k s GLU 117 CO 0.04 -3.55 1.42 0.39 -0.54 0.00 0.00 175.26 173.02 1n3k n GLU 118 N 8.38 0.05 0.00 4.30 1.02 -1.26 -2.23 120.64 130.89 1n3k n GLU 118 Ca 0.45 0.24 -0.10 0.00 -0.02 0.00 0.00 57.16 57.72 1n3k n GLU 118 Cb 0.47 -1.50 -0.08 0.00 -0.02 0.00 0.00 31.44 30.30 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 -0.11 -0.61 3.49 4.57 -2.00 -3.27 114.58 116.64 1n3k h GLU 119 Ca 0.00 0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.19 1n3k h GLU 119 Cb 0.21 0.02 0.00 0.00 -0.16 0.00 0.00 28.75 28.82 1n3k h GLU 119 CO 0.00 0.42 0.00 0.44 -1.18 0.00 0.00 179.01 178.69 1n3k n ILE 120 N -4.81 1.08 1.41 2.32 -5.35 -1.20 -4.15 119.36 108.67 1n3k n ILE 120 Ca -0.07 -0.66 0.13 0.00 -0.27 0.00 0.00 62.75 61.87 1n3k n ILE 120 Cb 0.28 -0.10 0.71 0.00 -1.74 0.00 0.00 39.64 38.79 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 0.49 0.10 0.16 7.28 0.13 -0.95 -3.32 119.36 123.25 1n3k n ILE 121 Ca 0.14 0.03 0.01 0.00 -1.10 0.00 0.00 62.75 61.83 1n3k n ILE 121 Cb 0.58 -0.61 0.25 0.00 -0.84 0.00 0.00 39.64 39.02 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 0.00 -0.03 9.51 1.57 -1.81 -3.01 116.57 122.80 1n3k h LYS 122 Ca 0.00 0.00 -0.20 0.00 -1.87 0.00 0.00 60.65 58.58 1n3k h LYS 122 Cb 0.12 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.43 1n3k h LYS 122 CO 0.00 0.51 -0.83 1.25 -0.57 0.00 0.00 179.45 179.81 1n3k h LEU 123 N 0.00 0.39 -9.70 2.94 5.85 -1.91 -3.44 115.31 109.44 1n3k h LEU 123 Ca -0.01 -0.29 -0.51 0.00 0.84 0.00 0.00 57.88 57.92 1n3k h LEU 123 Cb 0.95 -0.12 0.00 0.00 0.37 0.00 0.00 40.66 41.87 1n3k h LEU 123 CO 0.07 1.05 0.46 0.00 -0.34 0.00 0.00 178.44 179.69 1n3k s ALA 124 N -3.39 3.37 -1.04 1.25 0.00 -1.14 -5.00 121.76 115.82 1n3k s ALA 124 Ca -0.04 0.81 -0.04 0.00 0.00 0.00 0.00 51.96 52.69 1n3k s ALA 124 Cb 0.10 -3.33 0.29 0.00 0.00 0.00 0.00 23.12 20.18 1n3k s ALA 124 CO 0.84 -0.16 1.31 -0.35 0.00 0.00 0.00 175.76 177.39 1n3k n PRO 125 N 2.05 4.02 -2.28 0.00 -0.04 -1.26 -4.98 135.00 132.51 1n3k n PRO 125 Ca 0.01 -4.54 -0.34 0.00 -0.04 0.00 0.00 63.50 58.59 1n3k n PRO 125 Cb 0.46 -2.49 -0.00 0.00 -0.04 0.00 0.00 33.50 31.42 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 -2.39 3.44 0.24 0.54 0.04 -1.26 -4.96 135.00 130.66 1n3k s PRO 126 Ca 0.32 1.46 -0.31 0.00 0.04 0.00 0.00 61.00 62.51 1n3k s PRO 126 Cb 0.02 -2.03 -0.14 0.00 0.04 0.00 0.00 34.50 32.39 1n3k s PRO 126 CO 0.05 -0.75 1.27 -2.30 0.04 0.00 0.00 177.00 175.31 1n3k n PRO 127 N -1.39 1.70 -2.93 0.56 -0.02 -1.26 -4.96 135.00 126.71 1n3k n PRO 127 Ca 0.10 0.60 -0.39 0.00 -2.02 0.00 0.00 63.50 61.80 1n3k n PRO 127 Cb 0.52 -2.16 -0.06 0.00 -0.02 0.00 0.00 33.50 31.77 1n3k n PRO 127 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1n3k s LYS 128 N -0.74 4.58 0.14 -0.52 2.20 -1.26 -5.02 119.74 119.12 1n3k s LYS 128 Ca 0.67 1.20 -0.30 0.00 -0.36 0.00 0.00 55.97 57.17 1n3k s LYS 128 Cb -0.70 -3.15 -0.08 0.00 -1.51 0.00 0.00 37.83 32.39 1n3k s LYS 128 CO 0.53 0.50 1.29 0.21 -0.36 0.00 0.00 175.35 177.53 1n3k s LYS 129 N -1.38 4.40 0.00 4.03 2.20 -1.26 -5.34 119.74 122.38 1n3k s LYS 129 Ca 0.39 1.97 0.31 0.00 -0.36 0.00 0.00 55.97 58.28 1n3k s LYS 129 Cb -0.22 -3.25 1.67 0.00 -1.51 0.00 0.00 37.83 34.52 1n3k s LYS 129 CO 0.26 -0.28 2.10 0.00 -0.36 0.00 0.00 175.35 177.07