FMO DATABASE

FMODB ID: 52K9Z

Calculation Name: 2QHT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QHT

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLQ3

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2472022.665011
FMO2-HF: Nuclear repulsion	2391944.598748
FMO2-HF: Total energy	-80078.066263
FMO2-MP2: Total energy	-80316.256983

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-14.612	-19.403	20.26	-6.613	-8.855	0.016

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.021

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	-0.038	-0.023	3.870	-0.188	1.606	-0.023	-0.989	-0.782	0.000
4	A	4	LEU	0	0.008	0.017	6.899	0.043	0.043	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.001	-0.007	10.418	-0.051	-0.051	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.755	-0.851	13.395	0.051	0.051	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.802	-0.893	16.778	-0.079	-0.079	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.022	-0.016	19.717	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.016	0.021	22.431	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.034	-0.017	25.280	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.043	0.018	24.864	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.051	0.018	28.239	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.029	-0.005	25.985	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.023	0.014	27.903	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.900	-0.964	28.134	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.046	0.030	24.511	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.035	-0.021	23.480	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.010	-0.005	23.876	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.055	-0.048	18.849	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.050	0.024	19.529	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.773	0.879	19.481	0.091	0.091	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.857	0.947	20.944	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.073	0.036	15.050	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.040	-0.032	15.646	0.021	0.021	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.906	0.939	16.290	0.050	0.050	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.817	-0.892	15.819	0.020	0.020	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.021	-0.005	10.597	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.040	-0.025	12.843	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.052	-0.020	15.391	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.004	0.007	11.857	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.094	-0.053	11.989	0.055	0.055	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.779	0.864	11.787	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.027	0.019	6.877	0.023	0.023	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.016	0.005	4.930	-0.203	-0.203	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.025	0.018	8.075	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.052	-0.023	11.199	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.013	0.018	13.126	0.031	0.031	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.017	-0.018	16.437	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.015	-0.004	19.065	0.018	0.018	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.838	-0.920	22.819	-0.062	-0.062	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.011	-0.003	25.657	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.059	0.025	29.033	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.761	0.850	32.125	0.036	0.036	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.031	-0.004	30.185	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.018	0.019	32.675	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.007	-0.002	28.712	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.017	0.006	31.742	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.031	0.015	29.703	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.823	0.874	24.094	0.140	0.140	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.864	0.927	30.616	0.098	0.098	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.003	0.017	33.266	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.046	-0.038	35.156	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.034	0.015	38.952	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.849	-0.917	41.793	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.066	-0.049	36.461	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.022	-0.009	38.077	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.015	0.011	41.247	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.006	0.008	43.745	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.046	0.005	44.183	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.728	-0.858	39.730	-0.048	-0.048	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.038	-0.014	42.560	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	TRP	0	0.081	0.051	42.151	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.023	-0.010	39.752	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.791	0.876	38.054	0.044	0.044	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.929	-0.955	42.101	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.086	-0.046	43.972	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.020	0.024	41.303	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.033	-0.021	36.506	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.803	-0.898	33.098	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.023	-0.025	35.137	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.059	-0.047	31.726	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.011	-0.001	33.009	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.023	-0.020	27.592	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.756	-0.882	25.472	-0.098	-0.098	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.762	0.898	24.545	0.093	0.093	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.013	-0.011	24.449	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.032	0.016	26.084	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.787	-0.876	28.895	-0.085	-0.085	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.049	0.036	31.796	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.056	-0.034	27.844	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.022	-0.019	31.266	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	HIS	1	0.804	0.901	25.762	0.091	0.091	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.074	0.049	30.045	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.026	0.013	30.213	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.030	0.017	30.074	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.020	-0.012	26.485	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.022	0.016	20.768	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.036	-0.015	22.501	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.038	0.018	18.687	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.077	-0.063	17.783	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.021	0.022	12.955	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.020	0.022	13.306	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.053	0.013	8.649	0.023	0.023	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.035	0.022	7.915	0.017	0.017	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.001	0.001	10.189	-0.093	-0.093	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.042	0.019	12.286	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.928	0.940	14.389	0.284	0.284	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.841	-0.890	14.178	-0.427	-0.427	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.015	0.005	15.932	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.974	0.967	17.725	0.181	0.181	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.833	0.920	10.913	0.717	0.717	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.029	0.008	12.021	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.011	-0.002	14.767	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.985	0.997	17.718	0.303	0.303	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.012	-0.003	10.091	0.056	0.056	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.006	0.004	14.867	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.928	-0.988	16.355	-0.215	-0.215	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.876	-0.944	16.792	-0.249	-0.249	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.003	0.012	14.778	0.019	0.019	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.004	-0.017	16.833	0.039	0.039	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.019	-0.009	20.202	0.028	0.028	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.834	0.901	15.466	0.301	0.301	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.027	-0.006	18.810	0.023	0.023	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.025	-0.010	21.157	0.023	0.023	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.036	0.017	23.010	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.025	0.019	22.987	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.095	-0.074	23.849	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.001	0.004	27.142	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.056	-0.024	27.927	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.017	0.008	27.360	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.008	-0.005	25.768	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.042	-0.034	25.703	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.075	0.031	22.930	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.022	0.007	25.585	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.013	-0.021	27.787	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.020	-0.005	29.840	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.025	0.008	29.843	0.006	0.006	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.016	0.018	26.552	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.011	-0.009	25.109	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.010	0.016	22.358	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.037	-0.018	25.685	0.016	0.016	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.054	0.014	28.780	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.038	0.025	31.406	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.820	-0.889	33.983	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.807	-0.906	33.723	-0.067	-0.067	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.852	0.915	28.421	0.106	0.106	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.004	0.011	26.749	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.031	-0.006	22.222	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.006	0.013	25.932	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.035	-0.003	20.457	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.014	-0.008	22.422	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.008	0.018	18.504	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.000	-0.007	20.267	0.015	0.015	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.004	-0.001	16.842	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.812	0.898	18.511	0.108	0.108	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.757	-0.862	18.109	-0.108	-0.108	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.008	0.020	15.907	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.009	0.003	12.824	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.040	-0.040	14.016	0.014	0.014	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.030	-0.007	15.873	0.023	0.023	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.011	0.002	18.272	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.008	-0.011	18.503	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.029	-0.011	16.244	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.026	0.008	21.289	0.010	0.010	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.053	0.027	22.313	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.007	0.013	24.689	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	0.010	25.532	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.003	-0.016	28.363	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.016	-0.011	30.096	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.783	-0.883	32.501	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.072	-0.046	32.885	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.006	-0.006	36.047	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.713	-0.786	36.393	-0.045	-0.045	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.057	-0.040	30.724	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.048	-0.033	36.847	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.006	0.019	39.730	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.039	-0.002	34.507	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.016	0.008	38.691	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.009	0.024	34.208	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	CYS	0	0.041	0.017	36.177	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.030	-0.023	35.373	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.014	-0.005	34.049	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.815	0.892	33.585	0.068	0.068	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	0.023	33.978	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.818	0.878	35.697	0.058	0.058	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.051	0.042	36.511	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.023	0.005	33.238	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.009	0.003	31.500	0.008	0.008	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.063	0.020	30.464	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.009	-0.001	25.555	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.804	-0.883	30.243	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.782	0.884	33.494	0.066	0.066	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.056	-0.028	30.772	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.040	-0.014	29.908	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.003	0.010	34.610	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.925	0.968	31.381	0.043	0.043	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.843	0.908	33.466	0.038	0.038	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.011	-0.009	27.735	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.030	0.015	27.473	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	MET	0	0.009	0.017	25.204	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.909	-0.950	23.419	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.787	-0.865	22.328	-0.068	-0.068	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.028	0.012	22.225	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.827	0.893	19.921	0.044	0.044	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.015	0.014	18.135	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.783	0.876	17.249	0.052	0.052	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.007	0.001	16.359	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.002	0.001	12.731	-0.071	-0.071	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.014	0.006	12.649	-0.107	-0.107	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.004	0.006	12.974	-0.069	-0.069	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.007	-0.018	10.987	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.013	-0.005	8.570	-0.188	-0.188	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.832	-0.891	8.319	-0.605	-0.605	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.049	-0.020	10.275	-0.097	-0.097	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.052	-0.039	7.176	0.083	0.083	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.004	0.027	6.351	-0.364	-0.364	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.108	-0.043	2.255	-2.719	-2.002	1.408	-0.415	-1.709	-0.006
208	A	208	ARG	1	0.858	0.860	2.356	-11.391	-18.693	18.875	-5.209	-6.364	0.022
209	A	209	PRO	0	0.001	0.010	5.956	-0.094	-0.094	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.011	0.011	7.860	0.160	0.160	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)