FMO DATABASE

FMODB ID: JQY59

Calculation Name: 1VF7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VF7

Chain ID: A

ChEMBL ID:

UniProt ID: P52477

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2354805.013402
FMO2-HF: Nuclear repulsion	2265440.198675
FMO2-HF: Total energy	-89364.814727
FMO2-MP2: Total energy	-89630.448265

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:26:THR)

Summations of interaction energy for fragment #1(A:26:THR)

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.
-2.993	1.521	0.149	-2.019	-2.644	-0.005

Interaction energy analysis for fragmet #1(A:26:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.012

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	28	ASN	0	-0.002	0.000	3.051	-0.371	1.906	0.028	-0.964	-1.342	-0.001
4	A	29	THR	0	-0.001	0.000	5.359	0.155	0.225	-0.001	-0.004	-0.065	0.000
5	A	30	GLU	-1	-0.878	-0.945	8.953	-0.583	-0.583	0.000	0.000	0.000	0.000
6	A	31	LEU	0	-0.063	-0.033	11.975	0.040	0.040	0.000	0.000	0.000	0.000
7	A	32	PRO	0	0.026	0.031	15.213	0.018	0.018	0.000	0.000	0.000	0.000
8	A	33	GLY	0	0.022	0.011	18.558	0.020	0.020	0.000	0.000	0.000	0.000
9	A	34	ARG	1	0.860	0.939	21.019	0.102	0.102	0.000	0.000	0.000	0.000
10	A	35	THR	0	0.066	0.040	23.325	0.004	0.004	0.000	0.000	0.000	0.000
11	A	36	ASN	0	-0.096	-0.069	25.218	0.010	0.010	0.000	0.000	0.000	0.000
12	A	37	ALA	0	0.017	0.017	27.998	0.001	0.001	0.000	0.000	0.000	0.000
13	A	38	PHE	0	-0.004	0.024	27.921	0.002	0.002	0.000	0.000	0.000	0.000
14	A	39	ARG	1	0.934	0.956	30.572	0.024	0.024	0.000	0.000	0.000	0.000
15	A	40	ILE	0	0.013	0.007	34.364	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	41	ALA	0	-0.019	0.003	37.158	0.001	0.001	0.000	0.000	0.000	0.000
17	A	42	GLU	-1	-0.855	-0.929	40.856	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	43	VAL	0	-0.009	-0.002	43.929	0.002	0.002	0.000	0.000	0.000	0.000
19	A	44	ARG	1	0.810	0.890	46.733	0.023	0.023	0.000	0.000	0.000	0.000
20	A	45	PRO	0	0.008	0.022	50.118	0.001	0.001	0.000	0.000	0.000	0.000
21	A	46	GLN	0	0.003	-0.013	51.398	0.000	0.000	0.000	0.000	0.000	0.000
22	A	47	VAL	0	-0.046	-0.015	55.159	0.001	0.001	0.000	0.000	0.000	0.000
23	A	48	ASN	0	0.073	0.035	58.205	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	49	GLY	0	0.036	0.032	60.757	0.001	0.001	0.000	0.000	0.000	0.000
25	A	50	ILE	0	0.066	0.059	60.573	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	51	ILE	0	-0.037	-0.004	55.040	0.001	0.001	0.000	0.000	0.000	0.000
27	A	52	LEU	0	0.030	0.032	58.169	0.000	0.000	0.000	0.000	0.000	0.000
28	A	53	LYS	1	0.916	0.934	55.376	0.010	0.010	0.000	0.000	0.000	0.000
29	A	54	ARG	1	0.923	0.961	48.559	0.019	0.019	0.000	0.000	0.000	0.000
30	A	55	LEU	0	-0.026	-0.010	50.570	0.000	0.000	0.000	0.000	0.000	0.000
31	A	56	PHE	0	0.055	0.045	45.103	0.000	0.000	0.000	0.000	0.000	0.000
32	A	57	LYS	1	0.950	0.980	43.684	0.021	0.021	0.000	0.000	0.000	0.000
33	A	58	GLU	-1	-0.838	-0.908	44.010	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	59	GLY	0	-0.029	-0.003	39.844	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	60	SER	0	-0.134	-0.091	39.350	0.001	0.001	0.000	0.000	0.000	0.000
36	A	61	ASP	-1	-0.815	-0.917	35.952	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	62	VAL	0	-0.022	0.004	38.883	0.002	0.002	0.000	0.000	0.000	0.000
38	A	63	LYS	1	0.962	0.970	39.484	0.006	0.006	0.000	0.000	0.000	0.000
39	A	64	ALA	0	-0.001	-0.005	40.387	0.000	0.000	0.000	0.000	0.000	0.000
40	A	65	GLY	0	-0.008	-0.011	42.210	0.002	0.002	0.000	0.000	0.000	0.000
41	A	66	GLN	0	-0.027	-0.015	44.317	0.000	0.000	0.000	0.000	0.000	0.000
42	A	67	GLN	0	-0.075	-0.070	46.772	0.000	0.000	0.000	0.000	0.000	0.000
43	A	68	LEU	0	-0.045	-0.029	44.866	0.000	0.000	0.000	0.000	0.000	0.000
44	A	69	TYR	0	0.089	0.018	48.772	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	70	GLN	0	-0.068	-0.021	52.551	0.001	0.001	0.000	0.000	0.000	0.000
46	A	71	ILE	0	-0.007	0.001	55.897	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	72	ASP	-1	-0.860	-0.951	58.452	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	73	PRO	0	0.002	0.008	61.332	0.000	0.000	0.000	0.000	0.000	0.000
49	A	74	ALA	0	-0.008	-0.001	62.990	0.001	0.001	0.000	0.000	0.000	0.000
50	A	75	THR	0	0.044	0.002	66.786	0.000	0.000	0.000	0.000	0.000	0.000
51	A	76	TYR	0	-0.039	-0.023	62.507	0.000	0.000	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.922	-0.970	65.315	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	78	ALA	0	0.021	0.004	66.531	0.000	0.000	0.000	0.000	0.000	0.000
54	A	79	ASP	-1	-0.897	-0.973	68.000	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	80	TYR	0	-0.038	-0.024	64.944	0.000	0.000	0.000	0.000	0.000	0.000
56	A	81	GLN	0	-0.016	0.004	67.986	0.001	0.001	0.000	0.000	0.000	0.000
57	A	82	SER	0	-0.008	-0.007	70.715	0.000	0.000	0.000	0.000	0.000	0.000
58	A	83	ALA	0	0.011	0.012	69.583	0.000	0.000	0.000	0.000	0.000	0.000
59	A	84	GLN	0	0.003	-0.011	68.252	0.001	0.001	0.000	0.000	0.000	0.000
60	A	85	ALA	0	-0.032	0.006	71.399	0.000	0.000	0.000	0.000	0.000	0.000
61	A	86	ASN	0	-0.007	-0.023	74.509	0.000	0.000	0.000	0.000	0.000	0.000
62	A	87	LEU	0	0.035	0.022	70.034	0.000	0.000	0.000	0.000	0.000	0.000
63	A	88	ALA	0	-0.010	-0.009	74.110	0.000	0.000	0.000	0.000	0.000	0.000
64	A	89	SER	0	-0.032	-0.001	75.874	0.000	0.000	0.000	0.000	0.000	0.000
65	A	90	THR	0	0.030	-0.007	76.068	0.000	0.000	0.000	0.000	0.000	0.000
66	A	91	GLN	0	0.002	0.001	73.279	0.000	0.000	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.861	-0.916	76.976	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	93	GLN	0	0.036	0.016	80.090	0.000	0.000	0.000	0.000	0.000	0.000
69	A	94	ALA	0	-0.013	-0.004	78.361	0.000	0.000	0.000	0.000	0.000	0.000
70	A	95	GLN	0	0.002	-0.019	76.749	0.000	0.000	0.000	0.000	0.000	0.000
71	A	96	ARG	1	0.894	0.946	80.703	0.001	0.001	0.000	0.000	0.000	0.000
72	A	97	TYR	0	-0.017	-0.029	83.710	0.000	0.000	0.000	0.000	0.000	0.000
73	A	98	LYS	1	0.929	0.981	78.325	0.000	0.000	0.000	0.000	0.000	0.000
74	A	99	LEU	0	0.002	-0.003	83.326	0.000	0.000	0.000	0.000	0.000	0.000
75	A	100	LEU	0	0.029	0.016	85.851	0.000	0.000	0.000	0.000	0.000	0.000
76	A	101	VAL	0	-0.073	-0.020	84.773	0.000	0.000	0.000	0.000	0.000	0.000
77	A	102	ALA	0	-0.066	-0.027	86.229	0.000	0.000	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.893	-0.926	88.003	0.001	0.001	0.000	0.000	0.000	0.000
79	A	104	GLN	0	-0.121	-0.076	90.715	0.000	0.000	0.000	0.000	0.000	0.000
80	A	105	ALA	0	0.036	0.025	91.618	0.000	0.000	0.000	0.000	0.000	0.000
81	A	106	VAL	0	-0.068	-0.026	87.467	0.000	0.000	0.000	0.000	0.000	0.000
82	A	107	SER	0	0.019	-0.008	89.910	0.000	0.000	0.000	0.000	0.000	0.000
83	A	108	LYS	1	1.000	0.968	86.037	0.001	0.001	0.000	0.000	0.000	0.000
84	A	109	GLN	0	-0.026	0.002	83.707	0.000	0.000	0.000	0.000	0.000	0.000
85	A	110	GLN	0	0.123	0.068	85.039	0.000	0.000	0.000	0.000	0.000	0.000
86	A	111	TYR	0	0.019	0.016	79.037	0.000	0.000	0.000	0.000	0.000	0.000
87	A	112	ALA	0	-0.013	-0.006	81.019	0.000	0.000	0.000	0.000	0.000	0.000
88	A	113	ASP	-1	-0.851	-0.922	80.247	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	114	ALA	0	-0.025	-0.016	80.486	0.000	0.000	0.000	0.000	0.000	0.000
90	A	115	ASN	0	-0.034	-0.029	75.554	0.000	0.000	0.000	0.000	0.000	0.000
91	A	116	ALA	0	-0.003	-0.003	76.124	0.000	0.000	0.000	0.000	0.000	0.000
92	A	117	ALA	0	-0.004	0.000	75.557	0.000	0.000	0.000	0.000	0.000	0.000
93	A	118	TYR	0	0.019	0.012	72.259	0.000	0.000	0.000	0.000	0.000	0.000
94	A	119	LEU	0	-0.024	-0.013	70.925	0.000	0.000	0.000	0.000	0.000	0.000
95	A	120	GLN	0	-0.002	-0.004	70.807	0.000	0.000	0.000	0.000	0.000	0.000
96	A	121	SER	0	-0.021	0.016	70.893	0.000	0.000	0.000	0.000	0.000	0.000
97	A	122	LYS	1	0.975	0.980	67.292	0.002	0.002	0.000	0.000	0.000	0.000
98	A	123	ALA	0	-0.031	-0.010	66.709	0.000	0.000	0.000	0.000	0.000	0.000
99	A	124	ALA	0	0.012	-0.007	66.397	0.000	0.000	0.000	0.000	0.000	0.000
100	A	125	VAL	0	0.018	0.016	66.365	0.000	0.000	0.000	0.000	0.000	0.000
101	A	126	GLU	-1	-0.820	-0.886	60.436	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	127	GLN	0	-0.013	-0.013	60.911	0.000	0.000	0.000	0.000	0.000	0.000
103	A	128	ALA	0	0.008	0.003	62.743	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	129	ARG	1	0.840	0.912	57.781	0.004	0.004	0.000	0.000	0.000	0.000
105	A	130	ILE	0	-0.075	-0.029	57.575	0.000	0.000	0.000	0.000	0.000	0.000
106	A	131	ASN	0	0.021	-0.005	58.561	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	132	LEU	0	0.055	0.042	59.897	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	133	ARG	1	0.870	0.953	54.502	0.007	0.007	0.000	0.000	0.000	0.000
109	A	134	TYR	0	0.012	-0.018	53.429	0.000	0.000	0.000	0.000	0.000	0.000
110	A	135	THR	0	-0.033	-0.011	55.735	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	136	LYS	1	0.903	0.973	53.627	0.006	0.006	0.000	0.000	0.000	0.000
112	A	137	VAL	0	0.034	0.025	49.846	0.000	0.000	0.000	0.000	0.000	0.000
113	A	138	LEU	0	-0.016	-0.002	48.044	0.000	0.000	0.000	0.000	0.000	0.000
114	A	139	SER	0	0.014	0.003	42.063	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	140	PRO	0	0.044	0.044	42.918	0.002	0.002	0.000	0.000	0.000	0.000
116	A	141	ILE	0	-0.007	-0.017	37.055	0.002	0.002	0.000	0.000	0.000	0.000
117	A	142	SER	0	0.002	-0.011	36.919	0.001	0.001	0.000	0.000	0.000	0.000
118	A	143	GLY	0	-0.009	-0.010	35.628	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	144	ARG	1	0.964	1.017	34.201	0.036	0.036	0.000	0.000	0.000	0.000
120	A	145	ILE	0	-0.031	0.001	37.322	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	146	GLY	0	0.036	0.014	40.672	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	147	ARG	1	0.969	0.964	41.450	0.037	0.037	0.000	0.000	0.000	0.000
123	A	148	SER	0	-0.060	-0.018	44.810	0.000	0.000	0.000	0.000	0.000	0.000
124	A	149	ALA	0	-0.053	-0.027	47.871	0.000	0.000	0.000	0.000	0.000	0.000
125	A	150	VAL	0	-0.029	0.001	49.384	0.000	0.000	0.000	0.000	0.000	0.000
126	A	151	THR	0	0.027	0.010	52.451	0.000	0.000	0.000	0.000	0.000	0.000
127	A	152	GLU	-1	-0.833	-0.947	54.824	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	153	GLY	0	-0.031	-0.024	56.790	0.000	0.000	0.000	0.000	0.000	0.000
129	A	154	ALA	0	-0.029	0.005	56.836	0.000	0.000	0.000	0.000	0.000	0.000
130	A	155	LEU	0	-0.005	-0.008	58.913	0.001	0.001	0.000	0.000	0.000	0.000
131	A	156	VAL	0	-0.021	-0.013	55.329	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	157	THR	0	-0.026	-0.016	57.448	0.001	0.001	0.000	0.000	0.000	0.000
133	A	158	ASN	0	0.017	-0.008	56.100	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	159	GLY	0	0.015	0.013	54.194	0.000	0.000	0.000	0.000	0.000	0.000
135	A	160	GLN	0	0.011	0.021	53.139	0.000	0.000	0.000	0.000	0.000	0.000
136	A	161	ALA	0	0.046	0.010	52.461	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	162	ASN	0	0.002	0.008	49.887	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.025	0.020	46.513	0.001	0.001	0.000	0.000	0.000	0.000
139	A	164	MET	0	-0.031	-0.015	48.593	0.000	0.000	0.000	0.000	0.000	0.000
140	A	165	ALA	0	0.058	0.032	44.887	0.000	0.000	0.000	0.000	0.000	0.000
141	A	166	THR	0	-0.015	-0.006	39.575	0.000	0.000	0.000	0.000	0.000	0.000
142	A	167	VAL	0	0.011	0.010	38.362	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	168	GLN	0	0.025	0.000	34.368	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	169	GLN	0	-0.012	-0.012	32.172	0.000	0.000	0.000	0.000	0.000	0.000
145	A	170	LEU	0	-0.032	-0.036	30.120	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	171	ASP	-1	-0.839	-0.894	28.687	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	172	PRO	0	0.022	0.010	26.481	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	173	ILE	0	-0.049	-0.024	24.239	0.001	0.001	0.000	0.000	0.000	0.000
149	A	174	TYR	0	-0.016	-0.023	24.542	0.000	0.000	0.000	0.000	0.000	0.000
150	A	175	VAL	0	0.006	-0.008	19.205	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	176	ASP	-1	-0.893	-0.944	21.999	-0.093	-0.093	0.000	0.000	0.000	0.000
152	A	177	VAL	0	0.027	0.013	17.600	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	178	THR	0	0.004	0.000	20.893	0.016	0.016	0.000	0.000	0.000	0.000
154	A	179	GLN	0	-0.012	-0.013	16.358	-0.047	-0.047	0.000	0.000	0.000	0.000
155	A	180	PRO	0	0.072	0.027	19.151	0.018	0.018	0.000	0.000	0.000	0.000
156	A	181	SER	0	0.102	0.044	20.537	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	182	THR	0	-0.007	-0.002	19.145	0.012	0.012	0.000	0.000	0.000	0.000
158	A	183	ALA	0	-0.034	-0.015	16.637	0.008	0.008	0.000	0.000	0.000	0.000
159	A	184	LEU	0	0.048	0.051	17.226	0.015	0.015	0.000	0.000	0.000	0.000
160	A	185	LEU	0	-0.007	-0.019	18.872	0.020	0.020	0.000	0.000	0.000	0.000
161	A	186	ARG	1	0.822	0.923	12.132	0.205	0.205	0.000	0.000	0.000	0.000
162	A	187	LEU	0	0.040	0.020	12.885	0.043	0.043	0.000	0.000	0.000	0.000
163	A	188	ARG	1	0.985	0.989	15.666	0.046	0.046	0.000	0.000	0.000	0.000
164	A	189	ARG	1	0.926	0.965	14.699	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	190	GLH	0	-0.049	-0.058	10.727	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	191	LEU	0	0.013	0.038	14.043	0.060	0.060	0.000	0.000	0.000	0.000
167	A	192	ALA	0	-0.098	-0.060	15.910	0.017	0.017	0.000	0.000	0.000	0.000
168	A	193	SER	0	-0.068	-0.050	15.078	0.007	0.007	0.000	0.000	0.000	0.000
169	A	194	GLY	0	0.023	0.020	15.096	0.011	0.011	0.000	0.000	0.000	0.000
170	A	195	GLN	0	-0.036	0.000	10.543	-0.051	-0.051	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.014	-0.006	9.818	0.109	0.109	0.000	0.000	0.000	0.000
172	A	197	GLU	-1	-0.869	-0.937	10.673	0.124	0.124	0.000	0.000	0.000	0.000
173	A	198	ARG	1	0.909	0.948	12.987	-0.167	-0.167	0.000	0.000	0.000	0.000
174	A	199	ALA	0	-0.008	-0.010	16.590	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	200	GLY	0	-0.014	-0.019	18.549	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	201	ASP	-1	-0.911	-0.966	21.207	0.059	0.059	0.000	0.000	0.000	0.000
177	A	202	ASN	0	-0.093	-0.060	22.190	0.001	0.001	0.000	0.000	0.000	0.000
178	A	203	ALA	0	0.041	0.032	19.683	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	204	ALA	0	0.012	0.024	14.058	0.026	0.026	0.000	0.000	0.000	0.000
180	A	205	LYS	1	0.916	0.972	13.432	-0.145	-0.145	0.000	0.000	0.000	0.000
181	A	206	VAL	0	-0.040	-0.008	12.890	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	207	SER	0	0.063	0.028	11.707	0.030	0.030	0.000	0.000	0.000	0.000
183	A	208	LEU	0	0.004	-0.004	13.819	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	209	LYS	1	0.937	0.995	13.008	0.448	0.448	0.000	0.000	0.000	0.000
185	A	210	LEU	0	0.015	-0.001	15.950	0.006	0.006	0.000	0.000	0.000	0.000
186	A	211	GLU	-1	-0.890	-0.940	19.266	-0.156	-0.156	0.000	0.000	0.000	0.000
187	A	212	ASP	-1	-0.862	-0.910	21.464	-0.149	-0.149	0.000	0.000	0.000	0.000
188	A	213	GLY	0	-0.086	-0.051	17.428	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	214	SER	0	-0.049	-0.047	16.612	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	215	GLN	0	-0.057	-0.053	12.631	0.011	0.011	0.000	0.000	0.000	0.000
191	A	216	TYR	0	0.005	-0.033	16.235	0.030	0.030	0.000	0.000	0.000	0.000
192	A	217	PRO	0	-0.001	0.009	16.803	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	218	LEU	0	-0.061	-0.048	18.037	0.022	0.022	0.000	0.000	0.000	0.000
194	A	219	GLU	-1	-0.930	-0.945	14.071	0.016	0.016	0.000	0.000	0.000	0.000
195	A	220	GLY	0	0.008	0.010	16.896	0.018	0.018	0.000	0.000	0.000	0.000
196	A	221	ARG	1	0.842	0.909	17.516	0.009	0.009	0.000	0.000	0.000	0.000
197	A	222	LEU	0	-0.009	0.000	15.914	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	223	GLU	-1	-0.831	-0.921	18.614	0.009	0.009	0.000	0.000	0.000	0.000
199	A	224	PHE	0	-0.001	-0.014	16.105	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	225	SER	0	-0.102	-0.040	22.255	0.001	0.001	0.000	0.000	0.000	0.000
201	A	226	GLU	-1	-0.789	-0.894	23.802	-0.045	-0.045	0.000	0.000	0.000	0.000
202	A	227	VAL	0	-0.013	-0.011	26.805	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	228	SER	0	-0.040	0.004	27.758	0.002	0.002	0.000	0.000	0.000	0.000
204	A	229	VAL	0	0.011	-0.014	27.958	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	230	ASP	-1	-0.921	-0.966	28.812	-0.075	-0.075	0.000	0.000	0.000	0.000
206	A	231	GLU	-1	-0.945	-0.955	30.674	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	232	GLY	0	-0.007	0.010	33.177	0.000	0.000	0.000	0.000	0.000	0.000
208	A	233	THR	0	-0.059	-0.032	28.146	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	234	GLY	0	0.037	0.014	27.307	0.003	0.003	0.000	0.000	0.000	0.000
210	A	235	SER	0	-0.063	-0.044	24.060	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	236	VAL	0	0.025	0.017	23.785	0.011	0.011	0.000	0.000	0.000	0.000
212	A	237	THR	0	-0.022	-0.016	23.784	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	238	ILE	0	-0.029	-0.015	18.619	0.012	0.012	0.000	0.000	0.000	0.000
214	A	239	ARG	1	0.864	0.926	22.588	0.050	0.050	0.000	0.000	0.000	0.000
215	A	240	ALA	0	0.045	0.017	18.830	0.007	0.007	0.000	0.000	0.000	0.000
216	A	241	VAL	0	-0.036	-0.019	20.852	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	242	PHE	0	0.020	0.004	16.547	0.004	0.004	0.000	0.000	0.000	0.000
218	A	243	PRO	0	0.023	0.017	21.341	0.002	0.002	0.000	0.000	0.000	0.000
219	A	244	ASN	0	-0.001	0.021	23.646	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	245	PRO	0	0.064	0.047	25.838	0.002	0.002	0.000	0.000	0.000	0.000
221	A	246	ASN	0	-0.005	-0.004	27.554	0.007	0.007	0.000	0.000	0.000	0.000
222	A	247	ASN	0	-0.040	-0.007	28.394	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	248	GLU	-1	-0.949	-1.001	24.583	-0.063	-0.063	0.000	0.000	0.000	0.000
224	A	249	LEU	0	-0.038	-0.004	22.067	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	250	LEU	0	-0.009	-0.017	26.343	0.011	0.011	0.000	0.000	0.000	0.000
226	A	251	PRO	0	0.001	-0.022	27.635	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	252	GLY	0	-0.048	-0.015	28.625	0.001	0.001	0.000	0.000	0.000	0.000
228	A	253	MET	0	0.024	0.036	24.116	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	254	PHE	0	-0.007	-0.002	22.917	0.003	0.003	0.000	0.000	0.000	0.000
230	A	255	VAL	0	0.020	0.007	19.019	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	256	HIS	0	0.026	-0.005	14.407	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	257	ALA	0	-0.001	0.010	14.793	0.003	0.003	0.000	0.000	0.000	0.000
233	A	258	GLN	0	-0.058	-0.017	9.829	0.002	0.002	0.000	0.000	0.000	0.000
234	A	259	LEU	0	0.024	0.000	9.286	0.102	0.102	0.000	0.000	0.000	0.000
235	A	260	GLN	0	-0.001	0.007	3.165	-1.340	-0.528	0.040	-0.429	-0.423	-0.004
236	A	261	GLU	-1	-0.778	-0.873	5.945	0.169	0.169	0.000	0.000	0.000	0.000
237	A	262	GLY	0	-0.022	0.003	3.274	-1.575	-0.220	0.082	-0.622	-0.814	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:26:THR)