FMO DATABASE

FMODB ID: 4JJLN

Calculation Name: 4GVP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GVP

Chain ID: A

ChEMBL ID:

UniProt ID: Q7A2Q1

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2415041.77321
FMO2-HF: Nuclear repulsion	2332271.676568
FMO2-HF: Total energy	-82770.096642
FMO2-MP2: Total energy	-83009.434714

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:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-38.412	-34.969	16.923	-10.515	-9.849	-0.092

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.053

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	4	LYS	1	0.892	0.934	3.808	-0.988	1.466	-0.012	-1.110	-1.332	0.004
4	A	5	VAL	0	-0.016	-0.014	5.620	0.770	0.770	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.029	0.007	8.420	-0.084	-0.084	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.021	-0.031	11.912	0.123	0.123	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.025	-0.014	13.918	0.030	0.030	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.797	-0.911	17.647	-0.391	-0.391	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.864	-0.928	20.339	-0.349	-0.349	0.000	0.000	0.000	0.000
10	A	11	HIS	0	0.015	0.022	23.249	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.833	-0.908	21.987	-0.528	-0.528	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.024	-0.020	21.147	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.012	-0.004	20.306	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.802	0.877	16.665	0.586	0.586	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.036	0.016	16.506	-0.086	-0.086	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.004	-0.004	16.764	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.018	-0.015	13.783	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.008	-0.014	12.382	-0.146	-0.146	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.029	-0.003	12.158	-0.136	-0.136	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.054	-0.022	12.403	0.038	0.038	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.003	-0.007	8.732	0.030	0.030	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.014	0.010	8.141	-0.199	-0.199	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.113	-0.055	8.621	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.042	-0.015	7.492	0.484	0.484	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.044	0.016	5.316	-0.732	-0.664	-0.001	-0.009	-0.057	0.000
26	A	27	ASP	-1	-0.831	-0.886	2.186	-0.580	0.329	1.714	-1.180	-1.443	-0.005
27	A	28	ILE	0	-0.034	-0.011	2.817	-2.857	-0.958	1.022	-0.997	-1.923	-0.018
28	A	29	GLU	-1	-0.851	-0.896	1.700	-31.151	-33.024	14.201	-7.216	-5.112	-0.073
29	A	30	VAL	0	-0.016	-0.016	4.827	0.610	0.596	-0.001	-0.003	0.018	0.000
30	A	31	VAL	0	-0.007	0.000	6.178	0.071	0.071	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.003	-0.003	8.701	0.320	0.320	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.818	-0.876	12.418	-0.994	-0.994	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.025	-0.015	15.464	0.053	0.053	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.018	0.005	18.904	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.035	0.019	21.978	0.043	0.043	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.085	0.008	22.237	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.924	0.951	23.096	0.265	0.265	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.833	-0.909	20.283	-0.511	-0.511	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.003	0.013	18.556	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.011	-0.014	18.562	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.047	-0.020	19.894	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.891	0.918	15.547	0.626	0.626	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.012	0.019	15.189	-0.077	-0.077	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.007	-0.011	15.479	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.968	-0.974	16.454	-0.501	-0.501	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.031	-0.026	11.199	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.778	0.900	11.079	0.336	0.336	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.032	0.002	9.323	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.783	-0.881	5.565	-1.685	-1.685	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.046	-0.024	8.796	0.275	0.275	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.007	0.004	10.753	-0.173	-0.173	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.035	0.002	12.545	0.103	0.103	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.018	-0.019	14.392	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.747	-0.879	18.046	-0.299	-0.299	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.043	-0.019	21.288	0.011	0.011	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.032	-0.023	24.314	0.016	0.016	0.000	0.000	0.000	0.000
57	A	58	MET	0	0.023	0.030	22.185	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.935	-0.961	26.464	-0.229	-0.229	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.826	-0.907	26.844	-0.284	-0.284	0.000	0.000	0.000	0.000
60	A	61	MET	0	-0.061	-0.012	26.289	0.014	0.014	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.741	-0.842	27.021	-0.218	-0.218	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.042	-0.005	23.270	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.019	-0.003	23.231	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.872	-0.925	25.656	-0.183	-0.183	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.042	0.010	22.199	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.047	-0.042	20.413	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.004	-0.004	22.062	0.010	0.010	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.057	-0.038	24.474	0.015	0.015	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.007	0.011	17.944	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.797	0.879	16.771	0.274	0.274	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.802	0.909	20.740	0.218	0.218	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.911	-0.957	21.795	-0.177	-0.177	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.092	-0.050	16.632	0.009	0.009	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.034	0.014	17.334	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.057	-0.033	13.417	0.009	0.009	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.012	0.024	12.679	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.889	0.941	12.096	0.239	0.239	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.014	0.003	13.965	-0.102	-0.102	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.024	-0.013	13.449	0.075	0.075	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.038	-0.008	16.282	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.009	0.002	16.500	0.029	0.029	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.049	0.013	20.311	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.001	0.014	23.967	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.001	-0.004	26.776	0.014	0.014	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.008	0.005	25.297	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.825	-0.897	29.057	-0.115	-0.115	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.812	-0.896	30.817	-0.085	-0.085	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.801	0.870	31.104	0.115	0.115	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.770	-0.862	29.417	-0.141	-0.141	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.001	0.001	25.390	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.017	-0.036	27.151	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.796	0.883	29.208	0.166	0.166	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.031	0.010	24.304	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.034	-0.016	23.766	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.854	-0.915	25.260	-0.083	-0.083	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.038	-0.010	25.306	0.005	0.005	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.005	-0.006	22.150	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.036	-0.009	20.142	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.756	-0.846	16.668	-0.204	-0.204	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.016	0.003	16.816	0.052	0.052	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.017	0.011	18.831	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.020	-0.012	17.275	0.035	0.035	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.034	0.017	21.524	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.780	0.878	20.614	0.351	0.351	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.011	-0.012	21.497	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.068	-0.033	18.766	0.027	0.027	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.027	-0.040	19.368	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.094	0.025	15.556	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.904	0.946	14.560	0.041	0.041	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.853	-0.898	14.607	-0.126	-0.126	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.018	0.019	13.331	0.011	0.011	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.031	0.020	10.296	-0.047	-0.047	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.938	-0.976	10.554	0.067	0.067	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.001	-0.002	12.463	0.059	0.059	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.021	0.014	8.104	0.022	0.022	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.773	0.846	7.208	0.040	0.040	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.806	0.892	9.047	0.015	0.015	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.016	-0.008	12.345	0.040	0.040	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.054	-0.031	7.926	0.043	0.043	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.847	0.926	9.527	-0.337	-0.337	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.032	-0.010	11.200	0.060	0.060	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.840	-0.885	14.109	0.201	0.201	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.011	-0.020	16.069	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.072	-0.043	15.681	0.038	0.038	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.027	-0.012	18.843	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.773	-0.888	22.158	-0.152	-0.152	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.005	-0.011	23.469	0.016	0.016	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.947	-0.969	25.889	-0.067	-0.067	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.030	-0.012	26.563	0.006	0.006	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.002	0.015	23.057	0.005	0.005	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.005	-0.010	26.477	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.857	0.910	29.364	0.073	0.073	0.000	0.000	0.000	0.000
133	A	134	MET	0	0.025	0.031	25.735	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.972	0.984	21.877	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.026	-0.016	26.903	0.013	0.013	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.812	0.903	29.257	0.058	0.058	0.000	0.000	0.000	0.000
137	A	138	MET	0	0.011	-0.002	21.674	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.883	0.931	27.354	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.856	0.904	29.306	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.883	0.938	26.005	0.076	0.076	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.023	0.029	27.048	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.788	-0.863	28.809	0.022	0.022	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.056	-0.005	32.012	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.010	-0.011	28.499	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.932	-0.961	32.961	0.038	0.038	0.000	0.000	0.000	0.000
146	A	147	MET	0	-0.028	-0.008	35.160	0.003	0.003	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.093	-0.036	33.450	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.015	-0.044	37.606	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.884	-0.953	37.753	0.033	0.033	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.830	0.905	37.689	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.808	-0.869	37.549	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	153	MET	0	0.045	0.037	31.335	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.813	-0.896	33.360	0.013	0.013	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.048	-0.034	34.099	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.010	0.011	30.192	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.037	0.027	28.232	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.037	-0.018	29.697	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.039	-0.033	30.769	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.015	0.013	26.433	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.873	0.937	26.534	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.028	0.026	27.981	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.036	0.000	29.470	0.003	0.003	0.000	0.000	0.000	0.000
163	A	164	SER	0	0.009	-0.028	33.026	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.052	-0.007	35.865	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.026	0.006	38.906	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.774	-0.839	35.301	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.004	0.008	34.986	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.041	-0.024	38.183	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.000	-0.005	40.473	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.046	-0.008	37.465	0.004	0.004	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.034	-0.025	39.068	0.005	0.005	0.000	0.000	0.000	0.000
172	A	173	HIS	0	-0.003	0.004	41.248	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.016	0.005	41.837	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	THR	0	0.033	0.016	45.433	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.086	0.029	43.116	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.952	0.979	44.370	0.021	0.021	0.000	0.000	0.000	0.000
177	A	178	THR	0	0.022	0.002	44.818	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.027	0.028	39.501	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.916	0.952	41.006	0.042	0.042	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.042	-0.022	42.108	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	HIS	0	0.051	0.023	39.719	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.001	-0.001	36.408	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.002	0.000	37.939	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.035	-0.023	40.097	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.020	0.009	34.324	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.023	-0.004	33.973	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.018	-0.002	36.147	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.802	0.881	37.247	0.006	0.006	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.040	-0.013	30.980	0.003	0.003	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.856	-0.899	32.969	-0.045	-0.045	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.028	-0.005	30.420	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	193	GLN	0	0.007	-0.009	33.581	0.010	0.010	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.855	-0.930	32.175	-0.108	-0.108	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.861	0.901	32.083	0.061	0.061	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.010	-0.005	27.206	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	GLN	0	0.090	0.039	27.723	0.006	0.006	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.002	0.015	28.255	0.005	0.005	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.047	-0.022	25.145	0.010	0.010	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.023	0.015	22.724	0.010	0.010	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.033	-0.034	23.781	0.007	0.007	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.019	0.005	25.305	0.012	0.012	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.013	-0.004	20.514	0.015	0.015	0.000	0.000	0.000	0.000
203	A	204	GLN	0	-0.027	0.002	19.262	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	HIS	0	-0.089	-0.042	21.351	0.013	0.013	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.056	-0.025	20.403	0.014	0.014	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.003	0.011	22.273	0.015	0.015	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.018	-0.010	23.434	0.006	0.006	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.033	-0.010	18.757	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)