FMO DATABASE

FMODB ID: LZNJ9

Calculation Name: 5VRE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VRE

Chain ID: A

ChEMBL ID:

UniProt ID: K9UJK2

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1985818.740271
FMO2-HF: Nuclear repulsion	1913914.220735
FMO2-HF: Total energy	-71904.519536
FMO2-MP2: Total energy	-72120.075609

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:7:GLN)

Summations of interaction energy for fragment #1(A:7:GLN)

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.
-7.65	-3.48	2.889	-3.02	-4.039	-0.012

Interaction energy analysis for fragmet #1(A:7:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.008

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	9	GLU	-1	-0.761	-0.835	3.627	-2.253	-0.690	-0.004	-0.693	-0.866	0.002
4	A	10	THR	0	0.020	0.004	2.553	-4.711	-2.592	0.786	-1.213	-1.692	-0.014
5	A	11	GLY	0	0.084	0.046	3.677	0.937	1.290	0.002	-0.144	-0.211	0.000
6	A	12	ARG	1	0.781	0.852	5.282	0.549	0.647	-0.001	-0.005	-0.093	0.000
7	A	13	ILE	0	-0.056	-0.031	7.520	0.212	0.212	0.000	0.000	0.000	0.000
8	A	14	GLU	-1	-0.819	-0.901	6.688	-2.023	-2.023	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.044	0.020	9.014	0.216	0.216	0.000	0.000	0.000	0.000
10	A	16	PHE	0	-0.043	-0.014	10.920	0.144	0.144	0.000	0.000	0.000	0.000
11	A	17	SER	0	0.015	-0.010	12.377	0.026	0.026	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.832	-0.909	12.622	-0.688	-0.688	0.000	0.000	0.000	0.000
13	A	19	GLY	0	0.004	0.006	14.694	0.066	0.066	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.026	-0.017	16.957	0.039	0.039	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.019	-0.004	15.664	0.028	0.028	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.013	0.012	18.703	0.027	0.027	0.000	0.000	0.000	0.000
17	A	23	ILE	0	-0.002	0.011	20.570	0.027	0.027	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.015	-0.006	22.265	0.015	0.015	0.000	0.000	0.000	0.000
19	A	25	ILE	0	-0.023	-0.019	21.049	0.013	0.013	0.000	0.000	0.000	0.000
20	A	26	THR	0	-0.039	-0.040	24.539	0.021	0.021	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.002	-0.005	26.372	0.015	0.015	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.039	-0.003	27.461	0.010	0.010	0.000	0.000	0.000	0.000
23	A	29	VAL	0	-0.007	-0.008	30.308	0.006	0.006	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.025	-0.012	31.643	0.008	0.008	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.799	-0.878	34.180	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	32	ILE	0	-0.013	-0.001	34.966	0.003	0.003	0.000	0.000	0.000	0.000
27	A	33	LYS	1	0.790	0.890	38.112	0.085	0.085	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.030	0.017	41.316	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	35	PRO	0	0.002	0.008	43.705	0.002	0.002	0.000	0.000	0.000	0.000
30	A	36	GLN	0	0.048	0.016	47.252	0.006	0.006	0.000	0.000	0.000	0.000
31	A	37	HIS	0	0.058	0.002	49.384	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.932	0.968	52.535	0.029	0.029	0.000	0.000	0.000	0.000
33	A	39	ILE	0	0.024	0.034	50.489	0.000	0.000	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.002	0.003	51.016	0.000	0.000	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.979	-0.987	53.083	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.005	-0.006	56.638	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	43	VAL	0	-0.027	-0.007	53.573	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	44	GLY	0	0.060	0.059	55.099	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.024	0.015	48.501	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	46	VAL	0	0.021	0.006	49.886	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.010	-0.010	49.773	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	48	SER	0	0.004	-0.016	49.455	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.024	0.015	44.990	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	50	LEU	0	0.007	0.012	45.275	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	51	SER	0	-0.082	-0.058	46.312	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.028	0.017	42.278	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	53	TRP	0	0.000	-0.001	41.778	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	54	PRO	0	-0.005	-0.004	40.706	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	55	SER	0	0.013	-0.017	38.239	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.077	-0.048	36.761	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	57	LEU	0	-0.022	-0.001	36.002	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.053	0.024	34.992	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	59	PHE	0	0.016	0.032	30.606	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	60	LEU	0	0.009	0.009	31.188	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	61	THR	0	-0.007	-0.028	30.527	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	62	SER	0	0.006	0.004	29.048	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	63	PHE	0	0.009	0.008	26.617	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	64	ALA	0	-0.007	0.002	25.586	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	65	SER	0	-0.002	-0.008	24.955	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.001	-0.007	21.781	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	67	LEU	0	0.032	0.025	20.829	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	68	VAL	0	-0.024	-0.006	20.097	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	69	MET	0	-0.063	-0.021	19.974	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	70	TRP	0	-0.026	-0.007	13.817	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	71	VAL	0	0.010	0.004	15.429	-0.096	-0.096	0.000	0.000	0.000	0.000
66	A	72	ASN	0	-0.070	-0.040	15.390	-0.118	-0.118	0.000	0.000	0.000	0.000
67	A	73	HIS	0	0.013	0.005	12.048	-0.053	-0.053	0.000	0.000	0.000	0.000
68	A	74	HIS	0	-0.011	-0.011	9.460	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	75	ARG	1	0.812	0.892	10.357	0.586	0.586	0.000	0.000	0.000	0.000
70	A	76	ILE	0	-0.088	-0.044	11.112	-0.116	-0.116	0.000	0.000	0.000	0.000
71	A	77	PHE	0	-0.049	-0.028	7.018	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	78	SER	0	-0.020	-0.014	6.262	-0.690	-0.690	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.034	-0.008	6.786	-0.591	-0.591	0.000	0.000	0.000	0.000
74	A	80	VAL	0	-0.041	-0.032	7.193	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.029	0.015	2.155	-0.490	-0.648	2.106	-0.891	-1.057	0.000
76	A	82	ARG	1	0.904	0.955	3.895	1.731	1.926	0.000	-0.074	-0.120	0.000
77	A	83	THR	0	0.036	0.020	5.499	-0.135	-0.135	0.000	0.000	0.000	0.000
78	A	84	ASP	-1	-0.817	-0.917	8.194	0.053	0.053	0.000	0.000	0.000	0.000
79	A	85	HIS	0	0.036	0.018	11.830	-0.095	-0.095	0.000	0.000	0.000	0.000
80	A	86	ALA	0	-0.010	-0.003	14.479	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	87	PHE	0	-0.012	0.004	8.360	0.036	0.036	0.000	0.000	0.000	0.000
82	A	88	PHE	0	0.034	0.015	11.557	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	89	TYR	0	0.036	0.006	13.017	0.003	0.003	0.000	0.000	0.000	0.000
84	A	90	TRP	0	-0.016	-0.011	16.104	0.017	0.017	0.000	0.000	0.000	0.000
85	A	91	ASN	0	0.015	-0.005	12.997	-0.068	-0.068	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.008	0.012	15.128	0.016	0.016	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.018	-0.014	17.525	0.022	0.022	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.014	-0.003	16.677	0.024	0.024	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.040	0.022	15.155	0.019	0.019	0.000	0.000	0.000	0.000
90	A	96	MET	0	-0.015	0.015	19.320	0.031	0.031	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.024	-0.016	22.530	0.019	0.019	0.000	0.000	0.000	0.000
92	A	98	VAL	0	0.004	-0.012	20.090	0.017	0.017	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.033	-0.042	22.060	0.022	0.022	0.000	0.000	0.000	0.000
94	A	100	PHE	0	-0.008	0.007	24.553	0.021	0.021	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.000	-0.001	25.847	0.012	0.012	0.000	0.000	0.000	0.000
96	A	102	PRO	0	0.055	0.016	27.263	0.008	0.008	0.000	0.000	0.000	0.000
97	A	103	PHE	0	0.000	0.021	30.455	0.011	0.011	0.000	0.000	0.000	0.000
98	A	104	PRO	0	0.000	-0.015	31.119	0.006	0.006	0.000	0.000	0.000	0.000
99	A	105	THR	0	-0.021	-0.021	31.321	0.001	0.001	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.017	0.014	33.626	0.005	0.005	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.062	-0.021	36.202	0.006	0.006	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.041	-0.026	36.305	0.004	0.004	0.000	0.000	0.000	0.000
103	A	109	ALA	0	-0.004	-0.007	37.393	0.003	0.003	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.867	-0.903	39.177	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	111	TYR	0	-0.067	-0.065	41.588	0.006	0.006	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.029	0.002	40.549	0.001	0.001	0.000	0.000	0.000	0.000
107	A	113	ILE	0	-0.017	-0.013	43.255	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	114	HIS	0	0.020	0.030	46.457	0.004	0.004	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.024	-0.004	47.562	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	116	GLN	0	-0.014	-0.011	46.169	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.023	0.026	43.618	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	118	ARG	1	0.867	0.910	42.149	0.087	0.087	0.000	0.000	0.000	0.000
113	A	119	VAL	0	0.035	0.028	40.902	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	120	ALA	0	0.038	0.035	39.053	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	121	ALA	0	0.021	0.000	37.483	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	122	SER	0	-0.060	-0.026	36.685	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	123	VAL	0	0.026	-0.003	34.002	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	124	TYR	0	-0.022	-0.006	31.601	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	125	ALA	0	0.033	0.006	31.875	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	126	GLY	0	-0.003	-0.002	31.450	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.018	0.002	26.895	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	128	PHE	0	0.044	0.014	26.931	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.007	0.004	26.591	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	130	ALA	0	-0.016	-0.006	26.972	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	131	ILE	0	0.032	0.013	21.518	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.004	0.010	22.160	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	133	ILE	0	-0.040	-0.030	22.987	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.011	0.006	19.356	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	135	PHE	0	0.046	0.023	16.186	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.041	-0.028	18.418	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.854	0.935	20.262	0.289	0.289	0.000	0.000	0.000	0.000
132	A	138	LEU	0	0.037	0.024	13.094	0.011	0.011	0.000	0.000	0.000	0.000
133	A	139	TRP	0	0.035	0.013	13.193	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	140	LYS	1	0.845	0.914	16.360	0.360	0.360	0.000	0.000	0.000	0.000
135	A	141	HIS	0	-0.001	-0.001	13.722	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	142	ALA	0	0.018	0.017	12.346	0.012	0.012	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.054	-0.016	13.746	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.079	-0.033	16.530	0.075	0.075	0.000	0.000	0.000	0.000
139	A	154	ASP	-1	-0.810	-0.915	12.086	-1.006	-1.006	0.000	0.000	0.000	0.000
140	A	155	ARG	1	0.876	0.905	14.113	0.713	0.713	0.000	0.000	0.000	0.000
141	A	156	HIS	0	0.039	0.020	17.410	0.073	0.073	0.000	0.000	0.000	0.000
142	A	157	GLU	-1	-0.803	-0.862	13.879	-1.100	-1.100	0.000	0.000	0.000	0.000
143	A	158	VAL	0	0.030	0.010	15.000	0.063	0.063	0.000	0.000	0.000	0.000
144	A	159	ASP	-1	-0.813	-0.874	17.462	-0.466	-0.466	0.000	0.000	0.000	0.000
145	A	160	ALA	0	-0.008	-0.006	20.560	0.061	0.061	0.000	0.000	0.000	0.000
146	A	161	ILE	0	0.028	0.018	15.811	0.072	0.072	0.000	0.000	0.000	0.000
147	A	162	THR	0	-0.032	-0.029	19.313	0.077	0.077	0.000	0.000	0.000	0.000
148	A	163	LYS	1	0.799	0.895	21.235	0.512	0.512	0.000	0.000	0.000	0.000
149	A	164	GLN	0	0.026	0.005	22.215	0.054	0.054	0.000	0.000	0.000	0.000
150	A	165	TYR	0	0.014	-0.009	17.022	0.027	0.027	0.000	0.000	0.000	0.000
151	A	166	ARG	1	0.903	0.968	22.938	0.377	0.377	0.000	0.000	0.000	0.000
152	A	167	PHE	0	0.001	-0.004	26.255	0.023	0.023	0.000	0.000	0.000	0.000
153	A	168	GLY	0	0.040	0.023	25.918	0.021	0.021	0.000	0.000	0.000	0.000
154	A	169	PRO	0	-0.007	-0.013	25.076	0.023	0.023	0.000	0.000	0.000	0.000
155	A	170	GLY	0	0.020	0.021	27.783	0.020	0.020	0.000	0.000	0.000	0.000
156	A	171	LEU	0	0.016	0.006	30.599	0.017	0.017	0.000	0.000	0.000	0.000
157	A	172	TYR	0	0.059	0.011	27.499	0.009	0.009	0.000	0.000	0.000	0.000
158	A	173	LEU	0	-0.001	0.005	31.367	0.015	0.015	0.000	0.000	0.000	0.000
159	A	174	VAL	0	-0.020	0.000	33.540	0.014	0.014	0.000	0.000	0.000	0.000
160	A	175	ALA	0	0.021	0.007	33.645	0.011	0.011	0.000	0.000	0.000	0.000
161	A	176	PHE	0	0.011	0.010	34.129	0.011	0.011	0.000	0.000	0.000	0.000
162	A	177	ALA	0	-0.001	0.013	36.068	0.011	0.011	0.000	0.000	0.000	0.000
163	A	178	LEU	0	0.002	-0.012	38.624	0.009	0.009	0.000	0.000	0.000	0.000
164	A	179	SER	0	-0.055	-0.036	38.640	0.009	0.009	0.000	0.000	0.000	0.000
165	A	180	PHE	0	0.006	0.002	39.169	0.008	0.008	0.000	0.000	0.000	0.000
166	A	181	ILE	0	0.003	0.026	43.544	0.007	0.007	0.000	0.000	0.000	0.000
167	A	182	SER	0	-0.038	-0.032	43.972	0.007	0.007	0.000	0.000	0.000	0.000
168	A	183	VAL	0	0.076	0.037	42.110	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	184	TRP	0	0.039	0.013	41.286	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	185	LEU	0	0.026	0.024	41.376	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	186	SER	0	-0.032	0.001	37.776	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	187	VAL	0	0.061	0.022	36.902	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	188	GLY	0	0.024	0.017	36.500	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	189	VAL	0	-0.011	-0.009	35.006	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	190	CYS	0	-0.031	-0.018	32.846	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	191	PHE	0	0.014	0.012	31.867	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	192	VAL	0	0.008	-0.004	32.393	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	193	LEU	0	-0.031	-0.016	29.991	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	194	ALA	0	0.034	0.027	27.873	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	195	ILE	0	0.012	0.008	27.582	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	196	TYR	0	-0.032	-0.014	28.583	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	197	PHE	0	0.005	-0.011	23.795	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	198	ALA	0	0.028	0.041	23.953	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	199	LEU	0	-0.025	-0.009	23.925	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	200	ARG	1	0.887	0.930	24.432	0.355	0.355	0.000	0.000	0.000	0.000
186	A	201	SER	0	-0.011	-0.021	19.928	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	202	ASN	0	-0.082	-0.018	19.320	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	203	ALA	0	0.023	0.023	17.968	-0.036	-0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLN)