#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1b2m n ASP 3 N 6.01 0.64 -3.84 0.00 8.00 0.13 -4.82 116.55 122.67 1b2m n ASP 3 Ca -0.11 0.28 -0.21 0.00 0.71 0.00 0.00 54.79 55.46 1b2m n ASP 3 Cb 0.42 0.53 -0.17 0.00 -0.02 0.00 0.00 41.12 41.88 1b2m n ASP 3 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 1b2m s TYR 4 N -2.98 0.68 -0.29 1.24 2.02 0.10 -4.96 117.35 113.15 1b2m s TYR 4 Ca -0.04 -0.18 -0.02 0.00 -0.37 0.00 0.00 57.07 56.46 1b2m s TYR 4 Cb 0.09 -0.69 0.04 0.00 -0.40 0.00 0.00 41.96 41.00 1b2m s TYR 4 CO 0.82 -0.24 0.00 0.99 -1.57 0.00 0.00 175.55 175.56 1b2m s THR 5 N 1.32 3.10 -0.44 -0.71 2.01 -1.26 0.59 115.64 120.25 1b2m s THR 5 Ca -0.05 -1.25 -0.08 0.00 0.31 0.00 0.00 61.69 60.62 1b2m s THR 5 Cb -0.13 -2.73 0.10 0.00 0.01 0.00 0.00 72.50 69.75 1b2m s THR 5 CO -0.02 -0.04 0.30 0.00 -0.69 0.00 0.00 174.62 174.16 1b2m n GLY 7 N 4.87 1.49 0.11 0.00 0.00 -1.26 -0.80 105.19 109.60 1b2m n GLY 7 Ca -0.08 0.05 0.01 0.00 0.00 0.00 0.00 46.02 46.00 1b2m n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1b2m n SER 8 N 10.79 2.06 -4.64 1.61 3.41 -1.26 -4.98 113.62 120.61 1b2m n SER 8 Ca 0.00 -1.90 -0.39 0.00 -0.26 0.00 0.00 58.87 56.31 1b2m n SER 8 Cb 0.00 -0.04 -0.07 0.00 -0.26 0.00 0.00 64.21 63.84 1b2m n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1b2m s ASN 9 N -0.91 6.51 -0.21 4.04 0.01 0.02 -5.05 114.94 119.35 1b2m s ASN 9 Ca 0.04 0.61 -0.14 0.00 -0.71 0.00 0.00 52.86 52.66 1b2m s ASN 9 Cb 0.02 -2.29 -0.04 0.00 0.41 0.00 0.00 41.25 39.35 1b2m s ASN 9 CO 0.03 -0.23 0.31 0.00 -1.51 0.00 0.00 177.10 175.70 1b2m s TYR 11 N 1.09 1.97 0.33 0.00 2.02 0.20 -4.98 117.35 117.98 1b2m s TYR 11 Ca 0.15 -0.60 0.01 0.00 -0.37 0.00 0.00 57.07 56.26 1b2m s TYR 11 Cb -0.14 -1.32 -0.03 0.00 -0.40 0.00 0.00 41.96 40.07 1b2m s TYR 11 CO 0.06 -0.21 0.52 -1.54 -1.57 0.00 0.00 175.55 172.82 1b2m s SER 12 N 0.04 6.30 0.48 2.29 1.04 -1.23 0.22 113.70 122.85 1b2m s SER 12 Ca -0.06 0.41 0.20 0.00 0.48 0.00 0.00 55.95 56.99 1b2m s SER 12 Cb -0.13 -2.01 1.22 0.00 0.10 0.00 0.00 66.02 65.20 1b2m s SER 12 CO 0.03 -0.26 1.97 0.77 0.98 0.00 0.00 173.24 176.73 1b2m h SER 13 N 0.85 0.19 0.58 7.02 4.64 -1.93 0.00 113.55 124.91 1b2m h SER 13 Ca -0.50 0.01 -0.22 0.00 -0.47 0.00 0.00 61.79 60.61 1b2m h SER 13 Cb 1.22 -0.03 -0.01 0.00 -0.31 0.00 0.00 62.40 63.27 1b2m h SER 13 CO 0.62 0.10 -0.99 0.77 -0.87 0.00 0.00 176.83 176.46 1b2m h SER 14 N 0.21 0.33 -0.60 4.97 4.64 -1.97 -2.12 113.55 119.01 1b2m h SER 14 Ca 0.30 -0.29 0.03 0.00 -0.47 0.00 0.00 61.79 61.36 1b2m h SER 14 Cb 0.89 -0.10 -0.04 0.00 -0.31 0.00 0.00 62.40 62.83 1b2m h SER 14 CO -0.06 1.14 0.36 0.44 -0.87 0.00 0.00 176.83 177.83 1b2m h ASP 15 N 0.11 0.57 -0.31 4.97 3.32 -1.41 0.25 116.42 123.92 1b2m h ASP 15 Ca -0.07 0.01 -0.05 0.00 0.02 0.00 0.00 57.03 56.94 1b2m h ASP 15 Cb 1.66 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 41.08 1b2m h ASP 15 CO 0.16 0.39 -0.00 0.58 -1.72 0.00 0.00 179.24 178.65 1b2m h VAL 16 N 0.69 1.26 -0.69 -1.35 2.07 -1.33 -2.29 116.25 114.61 1b2m h VAL 16 Ca 0.25 -0.96 0.00 0.00 0.82 0.00 0.00 66.70 66.81 1b2m h VAL 16 Cb 0.05 1.27 -0.03 0.00 -1.52 0.00 0.00 31.29 31.06 1b2m h VAL 16 CO -0.12 0.31 0.43 0.28 0.02 0.00 0.00 177.57 178.50 1b2m h SER 17 N 0.35 0.81 -0.19 0.57 0.02 -0.63 0.62 113.55 115.10 1b2m h SER 17 Ca 0.09 -0.05 -0.00 0.00 -0.84 0.00 0.00 61.79 60.99 1b2m h SER 17 Cb 0.45 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.77 1b2m h SER 17 CO 0.02 0.62 0.11 0.74 -1.14 0.00 0.00 176.83 177.17 1b2m h THR 18 N 0.94 1.09 -0.09 -2.27 2.02 -0.43 -1.22 112.91 112.94 1b2m h THR 18 Ca 0.25 -0.23 -0.01 0.00 0.77 0.00 0.00 66.41 67.19 1b2m h THR 18 Cb -0.06 0.91 -0.00 0.00 -1.74 0.00 0.00 68.15 67.25 1b2m h THR 18 CO -0.05 0.09 0.03 0.00 0.37 0.00 0.00 175.52 175.95 1b2m h ALA 19 N 1.01 0.12 -0.46 6.16 0.00 -1.07 -2.19 119.26 122.84 1b2m h ALA 19 Ca 0.07 -0.11 0.07 0.00 0.00 0.00 0.00 54.91 54.94 1b2m h ALA 19 Cb 0.04 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 17.74 1b2m h ALA 19 CO -0.01 -0.27 0.09 0.37 0.00 0.00 0.00 179.25 179.42 1b2m h GLN 20 N -0.04 0.22 -0.93 0.00 4.15 -0.77 -0.73 115.11 117.00 1b2m h GLN 20 Ca 0.03 -0.01 -0.01 0.00 0.77 0.00 0.00 58.65 59.43 1b2m h GLN 20 Cb 0.21 -0.05 -0.04 0.00 0.21 0.00 0.00 27.48 27.81 1b2m h GLN 20 CO -0.00 0.14 0.55 0.00 -1.93 0.00 0.00 178.83 177.60 1b2m h ALA 21 N 1.35 1.19 -0.42 3.38 0.00 -1.11 0.12 119.26 123.78 1b2m h ALA 21 Ca 0.23 -0.11 -0.03 0.00 0.00 0.00 0.00 54.91 54.99 1b2m h ALA 21 Cb 0.29 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 1b2m h ALA 21 CO -0.30 0.66 0.13 0.00 0.00 0.00 0.00 179.25 179.74 1b2m h ALA 22 N 1.30 0.55 -0.19 0.00 0.00 -0.70 -2.25 119.26 117.98 1b2m h ALA 22 Ca 0.33 -0.17 -0.06 0.00 0.00 0.00 0.00 54.91 55.01 1b2m h ALA 22 Cb -0.04 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.58 1b2m h ALA 22 CO -0.06 0.20 -0.13 0.78 0.00 0.00 0.00 179.25 180.03 1b2m h GLY 23 N 0.53 0.46 1.32 0.00 0.00 -0.77 -3.09 103.07 101.53 1b2m h GLY 23 Ca 0.13 -0.44 -0.03 0.00 0.00 0.00 0.00 47.33 47.00 1b2m h GLY 23 CO -0.00 0.40 0.28 -1.82 0.00 0.00 0.00 176.54 175.39 1b2m h TYR 24 N 0.09 0.87 0.19 5.60 3.20 -0.80 -1.01 116.97 125.12 1b2m h TYR 24 Ca 0.04 -0.04 0.01 0.00 3.14 0.00 0.00 58.73 61.88 1b2m h TYR 24 Cb 0.64 -0.27 -0.02 0.00 1.54 0.00 0.00 36.73 38.62 1b2m h TYR 24 CO 0.07 0.65 -0.21 0.37 -1.64 0.00 0.00 178.16 177.40 1b2m h GLN 25 N 0.87 -0.43 -0.89 1.82 5.75 -1.41 0.53 115.11 121.36 1b2m h GLN 25 Ca 0.21 0.03 0.01 0.00 -0.15 0.00 0.00 58.65 58.75 1b2m h GLN 25 Cb 0.12 0.10 -0.05 0.00 1.07 0.00 0.00 27.48 28.72 1b2m h GLN 25 CO -0.02 -0.28 0.59 -0.07 -2.65 0.00 0.00 178.83 176.39 1b2m h LEU 26 N -0.44 1.01 -0.92 -2.39 3.38 -1.42 0.39 115.31 114.91 1b2m h LEU 26 Ca 0.00 -0.02 0.04 0.00 0.09 0.00 0.00 57.88 57.98 1b2m h LEU 26 Cb 0.42 -0.25 -0.05 0.00 0.09 0.00 0.00 40.66 40.87 1b2m h LEU 26 CO -0.06 0.73 0.60 -0.74 0.09 0.00 0.00 178.44 179.06 1b2m h HIS 27 N 1.20 1.12 -0.01 1.13 2.76 -0.27 0.39 115.15 121.47 1b2m h HIS 27 Ca 0.33 0.03 -0.19 0.00 -2.20 0.00 0.00 60.37 58.34 1b2m h HIS 27 Cb -0.12 -0.37 -0.01 0.00 1.55 0.00 0.00 27.41 28.46 1b2m h HIS 27 CO -0.01 0.64 -0.83 1.49 -1.30 0.00 0.00 177.93 177.92 1b2m h GLU 28 N 1.16 0.24 0.00 5.26 4.81 0.13 -2.98 114.58 123.20 1b2m h GLU 28 Ca 0.37 -0.24 0.00 0.00 -0.13 0.00 0.00 59.36 59.36 1b2m h GLU 28 Cb 0.01 0.06 0.00 0.00 0.63 0.00 0.00 28.75 29.45 1b2m h GLU 28 CO -0.12 0.94 0.00 -0.25 -0.73 0.00 0.00 179.01 178.85 1b2m n ASP 29 N -3.71 0.00 -1.75 1.04 9.92 0.13 -4.88 116.55 117.28 1b2m n ASP 29 Ca -0.04 -0.46 -0.13 0.00 -0.53 0.00 0.00 54.79 53.63 1b2m n ASP 29 Cb 0.77 -0.13 0.01 0.00 -0.64 0.00 0.00 41.12 41.13 1b2m n ASP 29 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1b2m n GLY 30 N 0.71 -0.08 3.43 0.44 0.00 0.01 -5.01 105.19 104.68 1b2m n GLY 30 Ca 0.16 -0.27 -0.21 0.00 0.00 0.00 0.00 46.02 45.70 1b2m n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1b2m s GLU 31 N -5.03 1.58 0.07 1.61 2.02 -0.50 -5.04 118.70 113.41 1b2m s GLU 31 Ca 0.12 -1.85 -0.05 0.00 0.02 0.00 0.00 54.97 53.21 1b2m s GLU 31 Cb -0.05 -0.88 -0.02 0.00 0.10 0.00 0.00 34.13 33.27 1b2m s GLU 31 CO 0.15 -0.13 0.08 0.95 0.02 0.00 0.00 175.26 176.33 1b2m s THR 32 N -3.26 0.18 0.16 3.63 -4.23 -1.26 -4.26 115.64 106.60 1b2m s THR 32 Ca 0.34 -1.47 0.03 0.00 -1.18 0.00 0.00 61.69 59.41 1b2m s THR 32 Cb 0.07 -1.40 -0.05 0.00 1.34 0.00 0.00 72.50 72.47 1b2m s THR 32 CO 0.14 -0.81 -0.05 0.68 -0.54 0.00 0.00 174.62 174.04 1b2m s VAL 33 N -3.82 0.93 0.09 2.29 -7.23 0.17 -4.86 120.40 107.96 1b2m s VAL 33 Ca 0.05 -2.01 0.00 0.00 -1.81 0.00 0.00 61.98 58.21 1b2m s VAL 33 Cb 0.06 -1.98 0.00 0.00 0.56 0.00 0.00 36.38 35.02 1b2m s VAL 33 CO -0.10 -0.62 0.00 0.61 -0.31 0.00 0.00 175.10 174.67 1b2m n GLY 34 N -0.22 -2.82 0.22 2.32 0.00 -1.26 -0.37 105.19 103.06 1b2m n GLY 34 Ca -0.09 -1.34 0.05 0.00 0.00 0.00 0.00 46.02 44.65 1b2m n GLY 34 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1b2m h SER 35 N -0.12 0.00 -0.04 1.61 4.64 -1.98 -0.94 113.55 116.71 1b2m h SER 35 Ca -0.02 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.30 1b2m h SER 35 Cb 0.17 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.26 1b2m h SER 35 CO 0.01 0.24 0.00 0.59 -0.87 0.00 0.00 176.83 176.79 1b2m n ASN 36 N -4.18 0.58 -3.28 4.97 5.03 -1.26 -4.97 115.26 112.16 1b2m n ASN 36 Ca -0.02 -1.43 -0.19 0.00 0.87 0.00 0.00 54.58 53.81 1b2m n ASN 36 Cb 0.30 -0.03 0.02 0.00 -1.02 0.00 0.00 39.78 39.04 1b2m n ASN 36 CO 0.00 0.00 0.00 -1.20 -1.83 0.00 0.00 177.26 174.23 1b2m n SER 37 N -0.44 -6.58 -4.85 6.41 7.64 -0.36 -4.90 113.62 110.55 1b2m n SER 37 Ca 0.17 -0.09 -0.34 0.00 1.01 0.00 0.00 58.87 59.62 1b2m n SER 37 Cb 0.17 -3.52 -0.06 0.00 -1.01 0.00 0.00 64.21 59.80 1b2m n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1b2m s TYR 38 N -2.41 3.46 0.24 1.43 2.02 0.50 -3.66 117.35 118.93 1b2m s TYR 38 Ca 0.20 0.34 -0.12 0.00 -0.37 0.00 0.00 57.07 57.12 1b2m s TYR 38 Cb -0.03 -1.82 -0.08 0.00 -0.40 0.00 0.00 41.96 39.62 1b2m s TYR 38 CO 0.82 0.63 0.61 -1.25 -1.57 0.00 0.00 175.55 174.79 1b2m s PRO 39 N -1.61 3.90 0.15 -1.71 0.04 -1.26 0.44 135.00 134.94 1b2m s PRO 39 Ca 0.22 0.44 -0.00 0.00 0.04 0.00 0.00 61.00 61.70 1b2m s PRO 39 Cb -0.12 -2.63 -0.04 0.00 0.04 0.00 0.00 34.50 31.74 1b2m s PRO 39 CO 0.13 0.30 0.04 -3.38 0.04 0.00 0.00 177.00 174.12 1b2m s HIS 40 N -1.81 0.99 0.25 0.56 -3.43 -1.17 -4.88 115.29 105.80 1b2m s HIS 40 Ca 0.48 -1.16 -0.31 0.00 -0.80 0.00 0.00 55.06 53.26 1b2m s HIS 40 Cb -0.12 -0.56 -0.12 0.00 -1.43 0.00 0.00 32.58 30.35 1b2m s HIS 40 CO 0.20 -0.41 1.61 1.17 -2.00 0.00 0.00 174.74 175.30 1b2m n LYS 41 N -0.15 2.58 -3.87 -0.38 4.81 -1.26 -0.17 118.16 119.72 1b2m n LYS 41 Ca -0.06 0.92 -0.36 0.00 -0.87 0.00 0.00 58.31 57.95 1b2m n LYS 41 Cb 0.64 -2.71 -0.12 0.00 0.02 0.00 0.00 35.03 32.85 1b2m n LYS 41 CO 0.00 0.00 0.00 -0.47 1.17 0.00 0.00 177.40 178.10 1b2m s TYR 42 N 0.44 3.09 -0.05 5.64 5.04 -0.02 -4.71 117.35 126.77 1b2m s TYR 42 Ca 0.69 -0.37 0.14 0.00 -2.44 0.00 0.00 57.07 55.09 1b2m s TYR 42 Cb -0.54 -2.18 0.10 0.00 0.35 0.00 0.00 41.96 39.69 1b2m s TYR 42 CO 0.43 -0.27 1.45 -0.91 -1.34 0.00 0.00 175.55 174.91 1b2m h ASN 43 N 7.86 0.00 -2.74 4.32 2.35 -1.95 -3.35 115.58 122.08 1b2m h ASN 43 Ca -0.37 0.00 -0.13 0.00 -0.55 0.00 0.00 56.30 55.24 1b2m h ASN 43 Cb 1.18 0.00 0.05 0.00 0.05 0.00 0.00 38.32 39.59 1b2m h ASN 43 CO 0.60 0.59 -0.23 -3.20 -1.65 0.00 0.00 177.43 173.53 1b2m n ASN 44 N -3.30 -3.26 -0.32 5.81 5.15 -1.26 -4.94 115.26 113.14 1b2m n ASN 44 Ca 0.01 -0.19 0.08 0.00 -0.60 0.00 0.00 54.58 53.89 1b2m n ASN 44 Cb 0.74 -2.04 0.24 0.00 -0.53 0.00 0.00 39.78 38.20 1b2m n ASN 44 CO 0.00 0.00 0.00 0.22 1.40 0.00 0.00 177.26 178.88 1b2m h TYR 45 N -0.88 0.94 0.00 1.20 3.20 -1.99 -0.28 116.97 119.17 1b2m h TYR 45 Ca -0.19 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.71 1b2m h TYR 45 Cb 1.12 -0.28 0.00 0.00 1.54 0.00 0.00 36.73 39.11 1b2m h TYR 45 CO 0.17 0.28 0.00 0.39 -1.64 0.00 0.00 178.16 177.35 1b2m n GLU 46 N -4.77 0.01 -3.32 1.82 4.71 -1.26 -4.86 120.64 112.97 1b2m n GLU 46 Ca 0.19 0.48 -0.17 0.00 -0.01 0.00 0.00 57.16 57.64 1b2m n GLU 46 Cb 0.43 -1.54 0.07 0.00 -1.01 0.00 0.00 31.44 29.40 1b2m n GLU 46 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1b2m n GLY 47 N -1.31 -0.27 3.75 0.62 0.00 -0.11 -4.96 105.19 102.91 1b2m n GLY 47 Ca 0.00 0.06 -0.40 0.00 0.00 0.00 0.00 46.02 45.68 1b2m n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1b2m s PHE 48 N -3.28 3.63 -1.26 1.61 0.08 -1.26 -4.93 117.98 112.56 1b2m s PHE 48 Ca 0.27 1.70 -0.15 0.00 0.12 0.00 0.00 56.93 58.87 1b2m s PHE 48 Cb -0.12 -3.25 0.12 0.00 -0.57 0.00 0.00 43.02 39.20 1b2m s PHE 48 CO 0.61 -0.45 1.62 -0.40 -0.10 0.00 0.00 175.22 176.50 1b2m n ASP 49 N 1.49 5.04 -4.71 1.36 5.75 -1.26 -4.97 116.55 119.25 1b2m n ASP 49 Ca -0.00 -2.95 -0.42 0.00 -0.01 0.00 0.00 54.79 51.40 1b2m n ASP 49 Cb 0.45 -1.65 -0.03 0.00 -1.03 0.00 0.00 41.12 38.86 1b2m n ASP 49 CO 0.00 0.00 0.00 -0.36 -0.11 0.00 0.00 177.20 176.73 1b2m s PHE 50 N 2.79 3.47 0.24 2.11 0.08 -1.26 -4.93 117.98 120.48 1b2m s PHE 50 Ca 0.48 1.38 0.05 0.00 0.12 0.00 0.00 56.93 58.97 1b2m s PHE 50 Cb 0.01 -3.35 0.26 0.00 -0.57 0.00 0.00 43.02 39.37 1b2m s PHE 50 CO 0.04 -1.00 1.56 0.77 -0.10 0.00 0.00 175.22 176.49 1b2m h SER 51 N 6.84 0.23 -4.03 1.36 0.02 -1.92 -3.45 113.55 112.61 1b2m h SER 51 Ca -0.41 -0.13 -0.49 0.00 -0.84 0.00 0.00 61.79 59.91 1b2m h SER 51 Cb 1.21 -0.07 0.06 0.00 0.14 0.00 0.00 62.40 63.74 1b2m h SER 51 CO 0.80 0.79 0.29 0.68 -1.14 0.00 0.00 176.83 178.24 1b2m s VAL 52 N -3.73 4.26 0.34 2.27 -7.23 -1.26 -5.07 120.40 109.98 1b2m s VAL 52 Ca -0.04 0.42 0.02 0.00 -1.81 0.00 0.00 61.98 60.57 1b2m s VAL 52 Cb 0.12 -3.69 -0.03 0.00 0.56 0.00 0.00 36.38 33.34 1b2m s VAL 52 CO 0.79 -0.81 0.53 -0.94 -0.31 0.00 0.00 175.10 174.36 1b2m s SER 53 N -4.23 6.23 0.89 4.85 1.04 -1.26 -5.04 113.70 116.18 1b2m s SER 53 Ca 0.53 0.34 -0.11 0.00 0.48 0.00 0.00 55.95 57.19 1b2m s SER 53 Cb -0.11 -1.91 0.12 0.00 0.10 0.00 0.00 66.02 64.23 1b2m s SER 53 CO 0.49 -0.31 1.09 -0.55 0.98 0.00 0.00 173.24 174.94 1b2m s SER 54 N -4.05 3.55 0.66 7.02 0.15 -1.26 -4.63 113.70 115.14 1b2m s SER 54 Ca 0.40 1.50 -0.12 0.00 0.70 0.00 0.00 55.95 58.43 1b2m s SER 54 Cb -0.10 -2.18 -0.01 0.00 -1.71 0.00 0.00 66.02 62.02 1b2m s SER 54 CO 0.35 -2.59 1.05 -2.16 1.20 0.00 0.00 173.24 171.09 1b2m s PRO 55 N -4.94 3.18 0.17 5.44 0.04 -1.26 -4.80 135.00 132.84 1b2m s PRO 55 Ca 0.63 0.94 0.07 0.00 0.04 0.00 0.00 61.00 62.68 1b2m s PRO 55 Cb -0.18 -2.02 -0.04 0.00 0.04 0.00 0.00 34.50 32.30 1b2m s PRO 55 CO 0.57 -0.90 0.01 0.71 0.04 0.00 0.00 177.00 177.42 1b2m s TYR 56 N -2.98 2.86 0.04 0.56 2.02 -1.26 -2.73 117.35 115.86 1b2m s TYR 56 Ca 0.58 -0.13 0.03 0.00 -0.37 0.00 0.00 57.07 57.18 1b2m s TYR 56 Cb -0.13 -1.39 -0.02 0.00 -0.40 0.00 0.00 41.96 40.02 1b2m s TYR 56 CO 0.51 0.52 -0.09 0.71 -1.57 0.00 0.00 175.55 175.63 1b2m s TYR 57 N -1.72 0.82 -0.12 2.71 2.02 -0.02 -0.84 117.35 120.19 1b2m s TYR 57 Ca 0.28 -0.42 -0.02 0.00 -0.37 0.00 0.00 57.07 56.53 1b2m s TYR 57 Cb -0.09 -0.48 -0.03 0.00 -0.40 0.00 0.00 41.96 40.95 1b2m s TYR 57 CO 0.19 -0.03 -0.04 -2.00 -1.57 0.00 0.00 175.55 172.09 1b2m s GLU 58 N -1.38 3.34 -0.12 -0.62 2.12 0.76 -2.29 118.70 120.51 1b2m s GLU 58 Ca -0.06 -0.51 -0.08 0.00 0.36 0.00 0.00 54.97 54.68 1b2m s GLU 58 Cb -0.09 -2.81 0.04 0.00 0.26 0.00 0.00 34.13 31.53 1b2m s GLU 58 CO 0.01 0.42 0.29 -0.46 -0.54 0.00 0.00 175.26 174.97 1b2m s TRP 59 N -0.12 -0.36 0.15 5.30 -0.11 -0.71 -3.02 118.94 120.07 1b2m s TRP 59 Ca 0.02 0.85 -0.31 0.00 1.22 0.00 0.00 56.10 57.89 1b2m s TRP 59 Cb -0.13 0.11 -0.08 0.00 -1.50 0.00 0.00 33.47 31.87 1b2m s TRP 59 CO 0.03 -0.21 1.32 -2.14 -4.62 0.00 0.00 176.95 171.32 1b2m s PRO 60 N 0.78 4.38 -0.18 5.86 0.02 -1.26 -0.33 135.00 144.27 1b2m s PRO 60 Ca -0.05 2.02 -0.03 0.00 0.02 0.00 0.00 61.00 62.95 1b2m s PRO 60 Cb -0.06 -3.23 -0.02 0.00 0.02 0.00 0.00 34.50 31.20 1b2m s PRO 60 CO -0.05 -0.31 -0.05 -1.50 -0.33 0.00 0.00 177.00 174.76 1b2m s ILE 61 N 0.57 3.60 -0.16 2.83 2.07 -1.12 -4.51 121.20 124.48 1b2m s ILE 61 Ca 0.59 -0.44 -0.08 0.00 -1.41 0.00 0.00 60.65 59.31 1b2m s ILE 61 Cb -0.36 -2.60 -0.04 0.00 0.13 0.00 0.00 42.46 39.59 1b2m s ILE 61 CO 0.34 0.46 0.13 -0.76 -1.91 0.00 0.00 174.94 173.21 1b2m s LEU 62 N 0.84 4.29 0.11 8.50 1.43 -1.26 -4.48 118.68 128.12 1b2m s LEU 62 Ca -0.01 0.35 0.14 0.00 -1.03 0.00 0.00 54.13 53.58 1b2m s LEU 62 Cb -0.15 -2.08 0.64 0.00 0.03 0.00 0.00 46.19 44.64 1b2m s LEU 62 CO 0.01 0.29 1.44 -1.54 0.23 0.00 0.00 176.35 176.79 1b2m n SER 63 N 2.75 0.25 0.00 2.29 3.41 -1.26 -1.27 113.62 119.79 1b2m n SER 63 Ca -0.18 0.58 0.13 0.00 -0.26 0.00 0.00 58.87 59.14 1b2m n SER 63 Cb 0.53 -0.63 0.60 0.00 -0.26 0.00 0.00 64.21 64.46 1b2m n SER 63 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1b2m n SER 64 N -1.79 0.00 0.00 4.04 3.41 -1.26 -4.86 113.62 113.15 1b2m n SER 64 Ca 0.02 0.22 0.00 0.00 -0.26 0.00 0.00 58.87 58.85 1b2m n SER 64 Cb 0.12 -0.40 0.00 0.00 -0.26 0.00 0.00 64.21 63.67 1b2m n SER 64 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1b2m n GLY 65 N 1.06 1.90 3.90 5.00 0.00 -0.39 -5.02 105.19 111.64 1b2m n GLY 65 Ca 0.09 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.83 1b2m n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1b2m s ASP 66 N -3.37 5.59 -0.15 1.61 1.11 -1.26 -5.01 116.67 115.20 1b2m s ASP 66 Ca 0.00 0.97 -0.10 0.00 0.18 0.00 0.00 52.55 53.60 1b2m s ASP 66 Cb 0.00 -1.89 -0.05 0.00 1.07 0.00 0.00 42.92 42.06 1b2m s ASP 66 CO 0.00 -1.17 0.19 -0.69 1.18 0.00 0.00 175.17 174.68 1b2m s VAL 67 N -3.17 5.39 0.24 -1.27 1.01 -1.26 -4.08 120.40 117.25 1b2m s VAL 67 Ca 0.56 0.33 -0.31 0.00 0.00 0.00 0.00 61.98 62.55 1b2m s VAL 67 Cb -0.11 -3.51 -0.13 0.00 0.00 0.00 0.00 36.38 32.64 1b2m s VAL 67 CO 0.49 0.49 1.55 0.00 0.00 0.00 0.00 175.10 177.63 1b2m n TYR 68 N 2.95 2.52 -0.89 5.22 9.36 -1.26 -4.89 117.16 130.16 1b2m n TYR 68 Ca -0.16 0.29 0.00 0.00 3.32 0.00 0.00 57.90 61.35 1b2m n TYR 68 Cb 0.53 -2.55 0.00 0.00 -0.63 0.00 0.00 39.34 36.68 1b2m n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1b2m n SER 69 N 2.61 0.13 0.00 2.98 3.41 -1.26 -5.04 113.62 116.45 1b2m n SER 69 Ca 0.12 -1.02 0.00 0.00 -0.26 0.00 0.00 58.87 57.71 1b2m n SER 69 Cb 0.33 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.28 1b2m n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1b2m n GLY 70 N -0.01 0.98 3.50 5.00 0.00 -1.26 -4.55 105.19 108.85 1b2m n GLY 70 Ca 0.00 -1.98 0.00 0.00 0.00 0.00 0.00 46.02 44.04 1b2m n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1b2m n GLY 71 N -1.21 -2.17 3.61 -0.02 0.00 -1.26 -4.83 105.19 99.31 1b2m n GLY 71 Ca 0.00 -1.48 -0.51 0.00 0.00 0.00 0.00 46.02 44.04 1b2m n GLY 71 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1b2m n SER 72 N -0.08 2.83 0.26 1.61 2.88 -1.26 -4.87 113.62 114.99 1b2m n SER 72 Ca 0.00 0.77 0.16 0.00 -1.33 0.00 0.00 58.87 58.47 1b2m n SER 72 Cb 0.01 -1.30 0.55 0.00 -0.75 0.00 0.00 64.21 62.72 1b2m n SER 72 CO 0.00 0.00 0.00 1.55 -1.23 0.00 0.00 175.04 175.36 1b2m h PRO 73 N 10.21 0.00 0.00 -1.46 0.13 -1.99 -3.49 132.00 135.39 1b2m h PRO 73 Ca -0.41 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.72 1b2m h PRO 73 Cb 1.29 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.42 1b2m h PRO 73 CO 0.97 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 179.16 1b2m n GLY 74 N 0.30 -1.53 0.09 1.56 0.00 -1.26 -4.49 105.19 99.86 1b2m n GLY 74 Ca 0.01 -1.29 0.07 0.00 0.00 0.00 0.00 46.02 44.81 1b2m n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1b2m n ALA 75 N 0.87 3.73 -2.78 4.61 0.00 -1.26 -5.00 120.51 120.68 1b2m n ALA 75 Ca 0.00 -0.44 -0.32 0.00 0.00 0.00 0.00 53.44 52.68 1b2m n ALA 75 Cb 0.00 -0.54 -0.05 0.00 0.00 0.00 0.00 19.45 18.87 1b2m n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1b2m s ASP 76 N -2.25 6.45 0.02 0.00 1.01 -1.26 -1.08 116.67 119.56 1b2m s ASP 76 Ca 0.07 0.48 -0.06 0.00 0.71 0.00 0.00 52.55 53.75 1b2m s ASP 76 Cb 0.11 -2.05 -0.01 0.00 1.01 0.00 0.00 42.92 41.99 1b2m s ASP 76 CO 0.55 0.14 0.10 -0.13 0.21 0.00 0.00 175.17 176.05 1b2m s ARG 77 N -2.38 0.51 -0.12 8.23 1.81 0.20 -2.78 118.95 124.43 1b2m s ARG 77 Ca 0.36 -0.58 -0.01 0.00 -1.72 0.00 0.00 55.73 53.78 1b2m s ARG 77 Cb -0.13 0.21 -0.02 0.00 -0.45 0.00 0.00 34.95 34.56 1b2m s ARG 77 CO 0.24 -0.12 -0.08 0.08 -0.68 0.00 0.00 175.30 174.73 1b2m s VAL 78 N -1.93 3.51 -0.20 3.52 1.01 0.55 -0.62 120.40 126.24 1b2m s VAL 78 Ca -0.11 -0.51 -0.02 0.00 0.00 0.00 0.00 61.98 61.35 1b2m s VAL 78 Cb -0.05 -2.49 0.00 0.00 0.00 0.00 0.00 36.38 33.85 1b2m s VAL 78 CO -0.01 0.53 -0.12 -0.69 0.00 0.00 0.00 175.10 174.81 1b2m s VAL 79 N 0.03 2.76 0.32 2.92 1.01 0.70 -1.73 120.40 126.41 1b2m s VAL 79 Ca -0.02 -0.70 0.06 0.00 0.00 0.00 0.00 61.98 61.32 1b2m s VAL 79 Cb -0.14 -2.22 -0.06 0.00 0.00 0.00 0.00 36.38 33.96 1b2m s VAL 79 CO 0.03 0.48 -0.01 0.72 0.00 0.00 0.00 175.10 176.33 1b2m s PHE 80 N 1.36 2.05 0.45 5.22 -0.12 -0.97 -0.24 117.98 125.73 1b2m s PHE 80 Ca 0.05 -0.79 0.05 0.00 -0.05 0.00 0.00 56.93 56.19 1b2m s PHE 80 Cb -0.14 -1.28 0.05 0.00 -0.63 0.00 0.00 43.02 41.02 1b2m s PHE 80 CO -0.07 0.21 0.42 0.27 -0.05 0.00 0.00 175.22 175.99 1b2m n ASN 81 N -0.68 2.21 -0.11 1.98 6.94 -0.29 -0.84 115.26 124.47 1b2m n ASN 81 Ca -0.04 -2.44 0.13 0.00 -0.02 0.00 0.00 54.58 52.21 1b2m n ASN 81 Cb 0.65 -0.12 0.51 0.00 -2.36 0.00 0.00 39.78 38.46 1b2m n ASN 81 CO 0.00 0.00 0.00 -0.08 -1.03 0.00 0.00 177.26 176.15 1b2m h GLU 82 N 0.00 0.39 -0.92 -3.83 4.57 -1.77 -1.75 114.58 111.27 1b2m h GLU 82 Ca -0.26 -0.02 -0.24 0.00 -1.18 0.00 0.00 59.36 57.65 1b2m h GLU 82 Cb 1.02 -0.09 -0.14 0.00 -0.16 0.00 0.00 28.75 29.38 1b2m h GLU 82 CO 0.40 0.26 0.31 0.09 -1.18 0.00 0.00 179.01 178.89 1b2m n ASN 83 N -4.47 3.67 -3.91 1.04 5.03 -1.26 -4.88 115.26 110.47 1b2m n ASN 83 Ca 0.11 -2.92 -0.30 0.00 0.87 0.00 0.00 54.58 52.34 1b2m n ASN 83 Cb 0.43 -0.69 0.03 0.00 -1.02 0.00 0.00 39.78 38.52 1b2m n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 1b2m n ASN 84 N -0.29 -4.80 -4.67 6.41 4.05 -0.66 -4.97 115.26 110.32 1b2m n ASN 84 Ca 0.33 -0.78 -0.35 0.00 0.45 0.00 0.00 54.58 54.23 1b2m n ASN 84 Cb 1.15 -3.89 -0.10 0.00 1.23 0.00 0.00 39.78 38.18 1b2m n ASN 84 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 1b2m s GLN 85 N -6.62 3.13 0.03 1.20 -0.21 -1.26 -4.89 119.66 111.05 1b2m s GLN 85 Ca 0.66 -0.40 -0.30 0.00 0.02 0.00 0.00 55.36 55.34 1b2m s GLN 85 Cb -0.33 -2.85 -0.08 0.00 1.00 0.00 0.00 33.01 30.75 1b2m s GLN 85 CO 0.83 0.64 1.73 -1.17 -2.12 0.00 0.00 175.29 175.20 1b2m s LEU 86 N -0.70 4.37 -0.26 2.90 0.20 -1.26 -1.14 118.68 122.80 1b2m s LEU 86 Ca 0.11 2.48 -0.15 0.00 0.69 0.00 0.00 54.13 57.26 1b2m s LEU 86 Cb -0.12 -3.55 -0.15 0.00 -0.43 0.00 0.00 46.19 41.95 1b2m s LEU 86 CO 0.02 -0.94 -0.18 0.00 -0.29 0.00 0.00 176.35 174.96 1b2m n ALA 87 N 6.42 1.10 0.00 5.97 0.00 0.66 -4.70 120.51 129.96 1b2m n ALA 87 Ca 0.17 -0.93 0.00 0.00 0.00 0.00 0.00 53.44 52.68 1b2m n ALA 87 Cb 0.41 -0.08 0.00 0.00 0.00 0.00 0.00 19.45 19.78 1b2m n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1b2m n GLY 88 N 1.38 -0.01 3.10 0.00 0.00 -0.54 -4.68 105.19 104.45 1b2m n GLY 88 Ca -0.48 -0.93 -0.32 0.00 0.00 0.00 0.00 46.02 44.30 1b2m n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1b2m s VAL 89 N -2.00 1.87 0.33 1.61 1.01 -1.26 -0.21 120.40 121.75 1b2m s VAL 89 Ca 0.00 -0.84 0.04 0.00 0.00 0.00 0.00 61.98 61.18 1b2m s VAL 89 Cb 0.00 -1.70 -0.06 0.00 0.00 0.00 0.00 36.38 34.62 1b2m s VAL 89 CO 0.00 0.51 0.06 0.27 0.00 0.00 0.00 175.10 175.95 1b2m s ILE 90 N 1.17 1.12 0.07 2.22 -4.36 0.20 -1.17 121.20 120.45 1b2m s ILE 90 Ca 0.00 -2.00 -0.21 0.00 -0.26 0.00 0.00 60.65 58.19 1b2m s ILE 90 Cb -0.14 -2.75 0.05 0.00 1.25 0.00 0.00 42.46 40.87 1b2m s ILE 90 CO -0.08 0.00 0.49 0.28 0.24 0.00 0.00 174.94 175.87 1b2m s THR 91 N -3.31 0.04 0.13 8.37 -1.32 -0.69 0.61 115.64 119.47 1b2m s THR 91 Ca 0.35 -0.32 0.04 0.00 -1.21 0.00 0.00 61.69 60.56 1b2m s THR 91 Cb 0.08 -1.01 -0.20 0.00 -1.51 0.00 0.00 72.50 69.87 1b2m s THR 91 CO 0.15 -0.17 1.30 0.45 -2.21 0.00 0.00 174.62 174.14 1b2m h HIS 92 N 2.67 0.14 -0.73 9.09 3.86 -1.31 -1.40 115.15 127.47 1b2m h HIS 92 Ca -0.32 -0.09 -0.65 0.00 -1.16 0.00 0.00 60.37 58.15 1b2m h HIS 92 Cb 1.23 -0.01 -0.03 0.00 1.06 0.00 0.00 27.41 29.66 1b2m h HIS 92 CO 0.35 1.01 1.47 2.41 0.86 0.00 0.00 177.93 184.03 1b2m n THR 93 N -3.48 0.09 0.00 2.45 -1.04 -1.26 -0.04 114.28 111.01 1b2m n THR 93 Ca -0.02 -0.21 0.00 0.00 -2.04 0.00 0.00 64.05 61.77 1b2m n THR 93 Cb 0.90 -1.33 0.00 0.00 -1.82 0.00 0.00 70.33 68.08 1b2m n THR 93 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1b2m n GLY 94 N 6.71 0.63 3.63 3.41 0.00 -1.26 -4.71 105.19 113.60 1b2m n GLY 94 Ca 0.48 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 46.26 1b2m n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1b2m s ALA 95 N -2.00 3.12 0.21 4.61 0.00 0.95 -4.97 121.76 123.68 1b2m s ALA 95 Ca 0.00 -1.67 -0.14 0.00 0.00 0.00 0.00 51.96 50.16 1b2m s ALA 95 Cb 0.00 -0.73 -0.07 0.00 0.00 0.00 0.00 23.12 22.31 1b2m s ALA 95 CO 0.00 0.27 0.60 -1.12 0.00 0.00 0.00 175.76 175.52 1b2m s SER 96 N -3.63 6.78 1.12 0.00 0.01 -1.26 -4.85 113.70 111.87 1b2m s SER 96 Ca 0.31 1.10 0.00 0.00 1.31 0.00 0.00 55.95 58.68 1b2m s SER 96 Cb -0.06 -2.30 0.00 0.00 0.21 0.00 0.00 66.02 63.87 1b2m s SER 96 CO 0.19 -0.01 0.00 0.61 0.41 0.00 0.00 173.24 174.44 1b2m n GLY 97 N 0.32 3.22 1.85 3.44 0.00 -1.26 -1.24 105.19 111.52 1b2m n GLY 97 Ca -0.02 0.03 -0.12 0.00 0.00 0.00 0.00 46.02 45.91 1b2m n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1b2m n ASN 98 N 3.97 3.88 -4.79 1.61 5.03 -1.26 -4.98 115.26 118.72 1b2m n ASN 98 Ca 0.00 -3.48 -0.27 0.00 0.87 0.00 0.00 54.58 51.71 1b2m n ASN 98 Cb 0.00 -0.75 0.09 0.00 -1.02 0.00 0.00 39.78 38.10 1b2m n ASN 98 CO 0.00 0.00 0.00 0.20 -1.83 0.00 0.00 177.26 175.63 1b2m s ASN 99 N -1.50 4.47 0.21 6.41 0.02 -0.37 -5.06 114.94 119.11 1b2m s ASN 99 Ca 0.53 0.41 0.04 0.00 -1.02 0.00 0.00 52.86 52.83 1b2m s ASN 99 Cb 0.44 -0.92 -0.05 0.00 0.02 0.00 0.00 41.25 40.74 1b2m s ASN 99 CO 0.09 -1.84 -0.05 -0.36 0.02 0.00 0.00 177.10 174.96 1b2m s PHE 100 N -3.39 1.52 0.07 2.20 0.08 -1.26 -4.42 117.98 112.78 1b2m s PHE 100 Ca 0.63 -0.82 0.01 0.00 0.12 0.00 0.00 56.93 56.87 1b2m s PHE 100 Cb -0.09 -0.84 -0.03 0.00 -0.57 0.00 0.00 43.02 41.49 1b2m s PHE 100 CO 0.47 0.06 -0.06 0.14 -0.10 0.00 0.00 175.22 175.72 1b2m s VAL 101 N -3.32 0.52 0.38 -0.44 -7.23 -0.53 -4.93 120.40 104.86 1b2m s VAL 101 Ca 0.24 -1.53 -0.25 0.00 -1.81 0.00 0.00 61.98 58.64 1b2m s VAL 101 Cb 0.04 -1.16 -0.09 0.00 0.56 0.00 0.00 36.38 35.73 1b2m s VAL 101 CO 0.06 -0.69 1.05 -1.61 -0.31 0.00 0.00 175.10 173.61 1b2m s GLU 102 N -2.85 4.22 0.13 4.82 2.02 -1.26 -1.71 118.70 124.07 1b2m s GLU 102 Ca 0.01 1.53 -0.24 0.00 0.02 0.00 0.00 54.97 56.29 1b2m s GLU 102 Cb -0.01 -2.61 -0.07 0.00 0.10 0.00 0.00 34.13 31.53 1b2m s GLU 102 CO -0.03 -0.09 0.74 0.00 0.02 0.00 0.00 175.26 175.89