FMO DATABASE

FMODB ID: LNL99

Calculation Name: 3VPR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VPR

Chain ID: A

ChEMBL ID:

UniProt ID: Q53WD9

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2048813.954665
FMO2-HF: Nuclear repulsion	1973898.141264
FMO2-HF: Total energy	-74915.813401
FMO2-MP2: Total energy	-75136.394816

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:VAL)

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

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.
-2.722	0.253	0.218	-1.309	-1.883	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.013

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	THR	0	-0.022	-0.041	2.789	-0.428	2.359	0.219	-1.267	-1.739	0.002
4	A	4	THR	0	0.001	-0.019	4.370	-0.178	-0.134	0.000	-0.015	-0.028	0.000
5	A	5	ARG	1	0.796	0.869	7.594	0.643	0.643	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.797	-0.871	4.315	-2.845	-2.701	-0.001	-0.027	-0.116	0.000
7	A	7	ARG	1	0.951	0.975	6.341	1.154	1.154	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.009	0.002	9.408	0.163	0.163	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.034	-0.013	10.316	0.100	0.100	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.874	-0.922	9.165	-1.217	-1.217	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.830	-0.919	12.533	-0.613	-0.613	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.018	-0.002	15.044	0.094	0.094	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.006	0.002	15.403	0.068	0.068	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.790	0.892	12.267	0.803	0.803	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.076	0.035	18.155	0.054	0.054	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.040	-0.044	19.480	0.045	0.045	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.043	-0.027	20.153	0.031	0.031	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.961	-0.985	20.234	-0.306	-0.306	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.808	0.904	24.172	0.225	0.225	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.018	0.027	25.545	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.000	-0.011	22.604	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.782	-0.882	25.376	-0.198	-0.198	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.018	-0.006	28.632	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.021	0.016	22.710	0.010	0.010	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.047	-0.049	25.394	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.056	-0.001	21.189	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.009	-0.009	22.128	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.767	-0.853	23.355	-0.200	-0.200	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.031	0.023	18.446	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.024	-0.011	18.604	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.013	0.006	19.124	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.005	0.006	19.410	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.020	0.001	13.072	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.020	0.013	15.302	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.038	-0.018	13.267	0.019	0.019	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.027	0.006	17.744	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.937	0.942	19.275	0.134	0.134	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.012	0.012	20.589	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.033	0.027	15.851	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.027	0.026	15.603	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.014	-0.023	17.252	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.021	0.004	17.045	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.061	-0.014	10.928	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.026	0.003	11.993	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.029	0.031	17.119	0.016	0.016	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.069	-0.052	20.422	0.021	0.021	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.848	0.909	20.312	0.207	0.207	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.758	-0.846	21.307	-0.273	-0.273	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.815	-0.913	17.971	-0.333	-0.333	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.015	0.001	15.869	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.006	0.011	17.314	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.008	0.010	19.811	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.738	-0.862	12.921	-0.654	-0.654	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.006	0.007	15.392	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.023	-0.031	16.451	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.048	-0.024	16.199	0.016	0.016	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.002	0.009	10.178	0.026	0.026	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.023	0.015	14.194	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.009	-0.015	16.610	0.034	0.034	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.921	0.964	15.153	0.510	0.510	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.032	0.028	14.580	0.030	0.030	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.003	0.006	15.237	0.048	0.048	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.017	-0.008	18.792	0.039	0.039	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.025	0.001	15.956	0.034	0.034	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.033	0.011	17.591	0.040	0.040	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.025	0.005	18.874	0.031	0.031	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.844	-0.940	20.174	-0.176	-0.176	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.797	0.905	17.457	0.206	0.206	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.010	0.005	22.046	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.044	-0.013	25.207	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.896	-0.956	24.402	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.062	-0.010	26.475	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.051	0.030	29.025	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.803	-0.888	32.690	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.067	0.023	32.609	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.887	0.934	33.175	0.034	0.034	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.771	-0.852	28.537	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.009	0.005	28.501	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.010	0.002	28.165	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.761	0.837	27.016	0.058	0.058	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.958	0.970	21.402	0.066	0.066	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.011	0.018	23.928	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.060	-0.019	24.402	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.737	-0.845	23.913	-0.107	-0.107	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.010	0.008	19.939	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	86	HIS	0	0.011	0.020	19.767	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.006	-0.008	21.004	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.782	0.871	16.338	0.189	0.189	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.006	0.010	12.625	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.013	-0.014	16.822	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.822	-0.912	18.734	-0.245	-0.245	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.883	-0.943	13.525	-0.384	-0.384	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.048	-0.024	12.590	-0.211	-0.211	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.002	0.007	15.192	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.044	0.013	15.698	0.029	0.029	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.031	0.016	11.572	0.040	0.040	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.011	0.005	17.345	0.046	0.046	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.016	0.012	20.467	0.035	0.035	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.034	-0.008	19.860	0.035	0.035	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.013	-0.008	20.569	0.025	0.025	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.050	-0.025	22.400	0.030	0.030	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.021	-0.003	24.607	0.038	0.038	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.041	0.022	25.142	0.018	0.018	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.026	0.020	26.175	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.810	0.889	27.391	0.200	0.200	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.059	-0.046	27.025	0.012	0.012	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.000	0.024	22.870	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.018	-0.016	25.488	0.024	0.024	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.017	-0.032	27.754	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.826	-0.889	26.609	-0.176	-0.176	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.022	0.007	22.368	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.829	0.914	24.650	0.168	0.168	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.001	0.008	27.238	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.873	0.909	22.635	0.203	0.203	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.002	-0.012	22.896	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.033	-0.025	23.932	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.006	0.005	25.745	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.013	-0.002	19.566	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.856	0.902	23.634	0.170	0.170	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.803	-0.881	25.641	-0.147	-0.147	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.850	0.925	22.574	0.183	0.183	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.011	-0.017	22.690	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.771	-0.855	25.332	-0.120	-0.120	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.800	-0.885	28.981	-0.087	-0.087	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.022	0.009	24.267	0.020	0.020	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.000	0.017	28.226	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.824	0.882	29.719	0.121	0.121	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.002	0.001	30.921	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.021	-0.001	27.729	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.024	-0.021	32.312	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.825	0.904	34.171	0.084	0.084	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.885	0.929	30.774	0.064	0.064	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.000	-0.006	36.430	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.030	-0.002	37.910	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.924	-0.968	38.537	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.057	-0.035	36.457	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.006	0.010	41.162	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.087	-0.037	37.917	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.062	-0.026	35.052	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.965	0.985	41.267	0.053	0.053	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.838	-0.932	43.095	-0.054	-0.054	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.069	-0.046	40.055	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.816	-0.895	40.914	-0.076	-0.076	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.043	0.016	36.304	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.002	0.009	36.539	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.021	-0.007	36.655	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.014	0.005	37.054	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.046	0.012	33.150	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.810	0.882	32.037	0.116	0.116	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.024	0.025	33.819	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.047	0.017	29.967	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.011	-0.004	27.209	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.091	-0.054	29.577	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.046	-0.017	31.418	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.010	0.009	25.990	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.024	-0.023	25.490	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	157	TRP	0	0.014	0.008	27.402	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.018	0.012	25.752	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.008	-0.005	23.756	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.858	0.929	26.009	0.168	0.168	0.000	0.000	0.000	0.000
161	A	161	TRP	0	-0.023	-0.001	28.848	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.015	0.011	22.343	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.895	0.937	25.641	0.120	0.120	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.017	0.001	20.401	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.873	-0.925	22.420	-0.146	-0.146	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.023	0.028	24.992	0.015	0.015	0.000	0.000	0.000	0.000
167	A	167	PRO	0	-0.023	-0.022	24.992	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.045	-0.025	26.115	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.834	0.906	19.167	0.169	0.169	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.039	0.010	22.411	0.013	0.013	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.789	-0.867	21.278	-0.141	-0.141	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.810	-0.890	24.240	-0.076	-0.076	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.018	-0.003	27.408	0.009	0.009	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.014	0.008	26.278	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.760	0.837	25.891	0.093	0.093	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.015	-0.002	29.908	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.004	-0.023	29.872	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	HIS	0	-0.024	-0.012	30.780	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.822	-0.900	32.802	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.002	-0.003	35.788	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.061	-0.037	34.038	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.045	-0.013	35.739	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.812	0.889	37.898	0.052	0.052	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.022	0.029	40.501	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.021	-0.027	41.800	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.956	-0.959	44.229	-0.043	-0.043	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.938	0.963	46.846	0.031	0.031	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.019	0.011	48.097	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.036	-0.014	45.828	0.003	0.003	0.000	0.000	0.000	0.000

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