FMO DATABASE

FMODB ID: 2L91R

Calculation Name: 2V1L-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V1L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KR41

Base Structure: X-ray

Registration Date: 2025-07-09

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

DOI:

Apendix: None

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1182102.406554
FMO2-HF: Nuclear repulsion	1129126.454797
FMO2-HF: Total energy	-52975.951757
FMO2-MP2: Total energy	-53131.393762

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:5:LEU)

Summations of interaction energy for fragment #1(A:5:LEU)

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.
-6.024	-3.348	0.344	-1.183	-1.837	0.002

Interaction energy analysis for fragmet #1(A:5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.095 / q_NPA : -0.004

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].
4	A	6	PHE	0	-0.034	0.133	4.196	-0.856	-0.558	-0.001	-0.063	-0.235	0.000
5	A	7	LYS	0	0.023	-0.147	3.841	2.902	4.000	-0.005	-0.528	-0.565	0.001
6	A	7	LYS	1	0.914	1.057	3.100	-3.912	-3.445	0.042	-0.167	-0.342	0.001
7	A	8	PRO	0	-0.041	-0.040	5.680	-0.365	-0.365	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.021	0.021	8.620	-0.176	-0.176	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.014	0.067	10.612	0.029	0.029	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.074	-0.071	12.185	0.109	0.109	0.000	0.000	0.000	0.000
11	A	10	HIS	0	-0.057	0.084	16.092	0.010	0.010	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.058	-0.116	14.558	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.030	0.131	15.500	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	12	PRO	0	-0.072	-0.123	13.729	0.081	0.081	0.000	0.000	0.000	0.000
15	A	13	ILE	0	0.151	0.016	11.612	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	13	ILE	0	-0.138	0.093	10.531	0.012	0.012	0.000	0.000	0.000	0.000
17	A	14	SER	0	-0.036	-0.129	11.390	0.288	0.288	0.000	0.000	0.000	0.000
18	A	14	SER	0	-0.050	0.052	13.604	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	15	LYS	0	0.123	-0.050	9.200	0.029	0.029	0.000	0.000	0.000	0.000
20	A	15	LYS	1	0.844	1.028	7.764	-2.045	-2.045	0.000	0.000	0.000	0.000
21	A	16	PRO	0	-0.002	-0.110	9.702	-0.078	-0.078	0.000	0.000	0.000	0.000
22	A	17	PHE	0	0.156	0.050	11.487	-0.142	-0.142	0.000	0.000	0.000	0.000
23	A	17	PHE	0	-0.059	0.121	10.889	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	18	HIS	0	0.114	-0.076	6.887	-0.403	-0.403	0.000	0.000	0.000	0.000
25	A	18	HIS	0	-0.108	0.046	5.806	0.656	0.656	0.000	0.000	0.000	0.000
26	A	19	ALA	0	0.102	-0.074	6.912	-0.763	-0.763	0.000	0.000	0.000	0.000
27	A	19	ALA	0	-0.111	0.086	9.288	0.055	0.055	0.000	0.000	0.000	0.000
28	A	20	LEU	0	0.107	-0.078	8.602	-0.228	-0.228	0.000	0.000	0.000	0.000
29	A	20	LEU	0	-0.077	0.111	11.793	0.026	0.026	0.000	0.000	0.000	0.000
30	A	21	LEU	0	0.063	-0.110	8.477	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	21	LEU	0	-0.089	0.089	7.698	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	22	ALA	0	0.139	-0.074	5.731	-0.219	-0.210	-0.002	0.000	-0.007	0.000
33	A	22	ALA	0	-0.101	0.061	4.934	-0.136	-0.120	-0.001	-0.004	-0.011	0.000
34	A	23	ASN	0	0.033	-0.099	6.505	-0.158	-0.158	0.000	0.000	0.000	0.000
35	A	23	ASN	0	-0.142	0.055	10.599	0.043	0.043	0.000	0.000	0.000	0.000
36	A	24	ILE	0	0.150	-0.066	9.960	0.011	0.011	0.000	0.000	0.000	0.000
37	A	24	ILE	0	-0.058	0.101	11.632	0.009	0.009	0.000	0.000	0.000	0.000
38	A	25	LEU	0	0.058	-0.090	8.501	0.243	0.243	0.000	0.000	0.000	0.000
39	A	25	LEU	0	-0.119	0.071	6.154	-0.120	-0.120	0.000	0.000	0.000	0.000
40	A	26	SER	0	0.056	-0.055	9.077	0.201	0.201	0.000	0.000	0.000	0.000
41	A	26	SER	0	-0.068	0.048	8.800	0.045	0.045	0.000	0.000	0.000	0.000
42	A	27	GLU	0	0.017	-0.157	10.467	0.092	0.092	0.000	0.000	0.000	0.000
43	A	27	GLU	-1	-0.925	-0.820	13.315	-0.546	-0.546	0.000	0.000	0.000	0.000
44	A	28	HIS	0	0.060	-0.053	13.131	0.107	0.107	0.000	0.000	0.000	0.000
45	A	28	HIS	0	-0.078	0.091	14.013	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	29	GLN	0	0.046	-0.109	12.113	0.114	0.114	0.000	0.000	0.000	0.000
47	A	29	GLN	0	-0.149	0.053	9.744	-0.225	-0.225	0.000	0.000	0.000	0.000
48	A	30	ALA	0	-0.145	-0.161	13.555	0.081	0.081	0.000	0.000	0.000	0.000
49	A	30	ALA	0	0.058	0.043	14.663	0.005	0.005	0.000	0.000	0.000	0.000
50	A	40	GLU	0	0.165	-0.024	13.811	-0.089	-0.089	0.000	0.000	0.000	0.000
51	A	40	GLU	-1	-1.092	-0.883	15.686	-0.344	-0.344	0.000	0.000	0.000	0.000
52	A	41	VAL	0	0.002	-0.094	13.374	0.057	0.057	0.000	0.000	0.000	0.000
53	A	41	VAL	0	-0.119	0.072	11.312	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	42	VAL	0	0.099	-0.124	14.466	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	42	VAL	0	-0.041	0.142	17.447	0.007	0.007	0.000	0.000	0.000	0.000
56	A	43	MET	0	0.080	-0.086	15.024	0.002	0.002	0.000	0.000	0.000	0.000
57	A	43	MET	0	-0.080	0.077	10.253	0.011	0.011	0.000	0.000	0.000	0.000
58	A	44	ASN	0	0.040	-0.090	16.199	0.030	0.030	0.000	0.000	0.000	0.000
59	A	44	ASN	0	-0.129	0.041	20.827	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	45	PHE	0	0.069	-0.074	19.544	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	45	PHE	0	-0.082	0.079	14.480	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	46	ARG	0	0.091	-0.103	20.581	0.021	0.021	0.000	0.000	0.000	0.000
63	A	46	ARG	1	0.733	0.950	23.060	0.226	0.226	0.000	0.000	0.000	0.000
64	A	47	ASP	0	0.154	-0.058	24.374	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	47	ASP	-1	-0.833	-0.737	26.782	-0.094	-0.094	0.000	0.000	0.000	0.000
66	A	48	SER	0	-0.003	-0.135	27.137	0.007	0.007	0.000	0.000	0.000	0.000
67	A	48	SER	0	-0.107	0.016	29.136	0.003	0.003	0.000	0.000	0.000	0.000
68	A	49	SER	0	-0.012	-0.097	29.823	0.003	0.003	0.000	0.000	0.000	0.000
69	A	49	SER	0	-0.101	0.020	31.108	0.004	0.004	0.000	0.000	0.000	0.000
70	A	50	TYR	0	0.098	-0.065	30.388	0.010	0.010	0.000	0.000	0.000	0.000
71	A	50	TYR	0	-0.133	0.073	29.695	0.000	0.000	0.000	0.000	0.000	0.000
72	A	51	SER	0	-0.026	-0.109	31.732	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	51	SER	0	-0.083	0.031	36.007	0.001	0.001	0.000	0.000	0.000	0.000
74	A	52	ALA	0	0.130	-0.102	34.915	0.002	0.002	0.000	0.000	0.000	0.000
75	A	52	ALA	0	-0.061	0.100	36.902	0.000	0.000	0.000	0.000	0.000	0.000
76	A	53	GLU	0	-0.093	-0.128	36.628	0.003	0.003	0.000	0.000	0.000	0.000
77	A	53	GLU	-1	-1.028	-0.886	40.002	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	54	ASP	0	0.074	-0.127	37.281	0.005	0.005	0.000	0.000	0.000	0.000
79	A	54	ASP	-1	-0.891	-0.778	36.651	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	55	GLY	0	-0.065	-0.119	34.005	0.003	0.003	0.000	0.000	0.000	0.000
81	A	56	GLY	0	0.089	0.027	31.302	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	57	PHE	0	0.000	-0.063	26.636	0.011	0.011	0.000	0.000	0.000	0.000
83	A	57	PHE	0	-0.116	0.100	25.686	0.000	0.000	0.000	0.000	0.000	0.000
84	A	58	HIS	0	0.130	-0.107	26.343	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	58	HIS	1	0.727	0.973	25.570	0.058	0.058	0.000	0.000	0.000	0.000
86	A	59	PRO	0	-0.017	-0.073	24.231	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	60	VAL	0	0.088	-0.001	20.289	0.021	0.021	0.000	0.000	0.000	0.000
88	A	60	VAL	0	-0.109	0.095	18.436	0.000	0.000	0.000	0.000	0.000	0.000
89	A	61	GLU	0	0.095	-0.120	19.022	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	61	GLU	-1	-0.925	-0.779	18.947	-0.237	-0.237	0.000	0.000	0.000	0.000
91	A	62	ILE	0	0.064	-0.093	14.739	0.059	0.059	0.000	0.000	0.000	0.000
92	A	62	ILE	0	-0.096	0.074	12.845	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	63	ALA	0	0.097	-0.091	14.898	-0.074	-0.074	0.000	0.000	0.000	0.000
94	A	63	ALA	0	-0.063	0.136	16.043	0.013	0.013	0.000	0.000	0.000	0.000
95	A	64	LEU	0	0.056	-0.099	10.617	0.101	0.101	0.000	0.000	0.000	0.000
96	A	64	LEU	0	-0.063	0.079	8.749	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	65	SER	0	0.062	-0.067	11.044	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	65	SER	0	-0.017	0.074	12.620	0.007	0.007	0.000	0.000	0.000	0.000
99	A	66	GLN	0	0.016	-0.103	8.627	-0.179	-0.179	0.000	0.000	0.000	0.000
100	A	66	GLN	0	-0.114	0.074	9.271	0.120	0.120	0.000	0.000	0.000	0.000
101	A	67	SER	0	0.061	-0.071	8.198	0.150	0.150	0.000	0.000	0.000	0.000
102	A	67	SER	0	-0.026	0.033	8.091	0.047	0.047	0.000	0.000	0.000	0.000
103	A	68	SER	0	0.034	-0.070	9.701	-0.060	-0.060	0.000	0.000	0.000	0.000
104	A	68	SER	0	-0.068	0.054	12.402	0.018	0.018	0.000	0.000	0.000	0.000
105	A	69	ASP	0	-0.043	-0.132	9.514	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	69	ASP	-1	-0.865	-0.804	7.444	0.002	0.002	0.000	0.000	0.000	0.000
107	A	70	GLY	0	-0.030	-0.107	7.128	0.140	0.140	0.000	0.000	0.000	0.000
108	A	71	GLN	0	0.041	0.031	3.713	-0.499	-0.448	-0.003	0.053	-0.101	0.000
109	A	71	GLN	0	-0.178	0.022	2.803	0.254	0.718	0.315	-0.369	-0.409	0.000
110	A	72	TRP	0	0.115	-0.078	3.918	0.618	0.816	0.000	-0.098	-0.100	0.000
111	A	72	TRP	0	-0.061	0.091	4.622	0.044	0.119	-0.001	-0.007	-0.067	0.000
112	A	73	CYS	0	0.072	-0.147	5.920	-0.079	-0.079	0.000	0.000	0.000	0.000
113	A	73	CYS	0	-0.070	0.137	8.537	0.025	0.025	0.000	0.000	0.000	0.000
114	A	74	ILE	0	0.156	-0.066	8.661	-0.122	-0.122	0.000	0.000	0.000	0.000
115	A	74	ILE	0	-0.137	0.084	9.826	0.031	0.031	0.000	0.000	0.000	0.000
116	A	75	GLU	0	0.035	-0.129	10.800	0.132	0.132	0.000	0.000	0.000	0.000
117	A	75	GLU	-1	-0.921	-0.802	13.055	-0.339	-0.339	0.000	0.000	0.000	0.000
118	A	76	TYR	0	0.078	-0.129	14.285	0.078	0.078	0.000	0.000	0.000	0.000
119	A	76	TYR	0	-0.084	0.090	18.042	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	77	ILE	0	0.058	-0.095	15.968	-0.071	-0.071	0.000	0.000	0.000	0.000
121	A	77	ILE	0	-0.102	0.071	14.157	0.007	0.007	0.000	0.000	0.000	0.000
122	A	78	THR	0	0.013	-0.081	17.634	0.044	0.044	0.000	0.000	0.000	0.000
123	A	78	THR	0	-0.047	0.043	21.444	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	79	ASP	0	0.157	-0.031	21.185	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	79	ASP	-1	-0.910	-0.788	22.386	-0.057	-0.057	0.000	0.000	0.000	0.000
126	A	80	PHE	0	0.080	-0.099	23.382	0.016	0.016	0.000	0.000	0.000	0.000
127	A	80	PHE	0	-0.050	0.092	22.665	0.000	0.000	0.000	0.000	0.000	0.000
128	A	81	ALA	0	0.101	-0.085	26.693	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	81	ALA	0	-0.075	0.086	29.338	0.002	0.002	0.000	0.000	0.000	0.000
130	A	82	TYR	0	0.051	-0.096	30.059	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	82	TYR	0	-0.044	0.117	32.785	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	83	VAL	0	0.030	-0.115	33.666	0.005	0.005	0.000	0.000	0.000	0.000
133	A	83	VAL	0	-0.077	0.132	33.289	0.001	0.001	0.000	0.000	0.000	0.000
134	A	84	GLY	0	-0.010	-0.127	35.923	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	85	ASN	0	0.085	0.046	39.285	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	85	ASN	0	-0.116	0.056	41.524	0.002	0.002	0.000	0.000	0.000	0.000
137	A	86	HIS	0	0.178	-0.045	42.073	0.002	0.002	0.000	0.000	0.000	0.000
138	A	86	HIS	0	-0.192	0.015	44.651	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	87	PHE	0	0.101	-0.084	42.279	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	87	PHE	0	-0.133	0.076	41.674	0.001	0.001	0.000	0.000	0.000	0.000
141	A	88	PRO	0	-0.021	-0.097	37.341	0.001	0.001	0.000	0.000	0.000	0.000
142	A	89	GLU	0	0.087	-0.019	35.359	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	89	GLU	-1	-1.005	-0.847	34.828	-0.067	-0.067	0.000	0.000	0.000	0.000
144	A	90	LEU	0	0.069	-0.109	30.627	0.008	0.008	0.000	0.000	0.000	0.000
145	A	90	LEU	0	-0.091	0.092	28.764	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	91	GLU	0	0.039	-0.124	30.836	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	91	GLU	-1	-0.932	-0.833	31.589	-0.043	-0.043	0.000	0.000	0.000	0.000
148	A	92	ARG	0	0.058	-0.099	26.898	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	92	ARG	1	0.801	0.992	24.130	0.100	0.100	0.000	0.000	0.000	0.000
150	A	93	CYS	0	0.120	-0.080	26.564	0.009	0.009	0.000	0.000	0.000	0.000
151	A	93	CYS	0	-0.185	0.082	27.030	0.002	0.002	0.000	0.000	0.000	0.000
152	A	94	LEU	0	0.003	-0.147	24.476	0.013	0.013	0.000	0.000	0.000	0.000
153	A	94	LEU	0	-0.064	0.089	23.786	0.003	0.003	0.000	0.000	0.000	0.000
154	A	95	ASP	0	0.110	-0.093	22.076	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	95	ASP	-1	-0.889	-0.755	22.185	-0.088	-0.088	0.000	0.000	0.000	0.000
156	A	96	PHE	0	0.040	-0.082	18.872	0.023	0.023	0.000	0.000	0.000	0.000
157	A	96	PHE	0	-0.108	0.064	18.111	0.018	0.018	0.000	0.000	0.000	0.000
158	A	97	ASP	0	0.211	-0.075	18.250	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	97	ASP	-1	-0.976	-0.826	19.670	-0.075	-0.075	0.000	0.000	0.000	0.000
160	A	98	PHE	0	0.052	-0.125	14.971	0.036	0.036	0.000	0.000	0.000	0.000
161	A	98	PHE	0	-0.075	0.086	14.401	0.048	0.048	0.000	0.000	0.000	0.000
162	A	99	GLN	0	0.066	-0.097	16.447	0.040	0.040	0.000	0.000	0.000	0.000
163	A	99	GLN	0	-0.110	0.088	16.173	0.022	0.022	0.000	0.000	0.000	0.000
164	A	100	ARG	0	0.084	-0.131	17.501	0.020	0.020	0.000	0.000	0.000	0.000
165	A	100	ARG	1	0.741	1.045	21.606	0.022	0.022	0.000	0.000	0.000	0.000
166	A	101	GLY	0	-0.053	-0.114	19.255	0.019	0.019	0.000	0.000	0.000	0.000
167	A	102	ASP	0	0.025	-0.030	20.185	0.025	0.025	0.000	0.000	0.000	0.000
168	A	102	ASP	-1	-0.898	-0.821	23.539	0.017	0.017	0.000	0.000	0.000	0.000
169	A	103	PHE	0	0.096	-0.039	21.631	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	103	PHE	0	-0.095	0.059	22.087	0.008	0.008	0.000	0.000	0.000	0.000
171	A	104	PHE	0	0.093	-0.097	23.435	0.008	0.008	0.000	0.000	0.000	0.000
172	A	104	PHE	0	-0.074	0.097	25.805	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	105	THR	0	0.098	-0.035	25.876	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	105	THR	0	-0.072	0.035	26.648	0.004	0.004	0.000	0.000	0.000	0.000
175	A	106	ALA	0	0.084	-0.097	28.593	0.003	0.003	0.000	0.000	0.000	0.000
176	A	106	ALA	0	-0.053	0.122	32.020	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	107	TYR	0	-0.011	-0.134	32.045	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	107	TYR	0	-0.093	0.082	32.186	0.000	0.000	0.000	0.000	0.000	0.000
179	A	108	HIS	0	0.083	-0.108	29.990	0.000	0.000	0.000	0.000	0.000	0.000
180	A	108	HIS	0	-0.094	0.074	29.364	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	109	GLY	0	0.011	-0.073	31.291	0.004	0.004	0.000	0.000	0.000	0.000
182	A	110	TRP	0	0.076	-0.013	27.839	0.003	0.003	0.000	0.000	0.000	0.000
183	A	110	TRP	0	-0.088	0.100	24.770	0.001	0.001	0.000	0.000	0.000	0.000
184	A	111	ASN	0	0.056	-0.093	26.756	0.000	0.000	0.000	0.000	0.000	0.000
185	A	111	ASN	0	-0.138	0.062	27.341	0.007	0.007	0.000	0.000	0.000	0.000
186	A	112	PRO	0	0.089	-0.054	24.096	0.001	0.001	0.000	0.000	0.000	0.000
187	A	113	ILE	0	0.116	-0.003	20.221	0.002	0.002	0.000	0.000	0.000	0.000
188	A	113	ILE	0	-0.098	0.118	18.176	0.007	0.007	0.000	0.000	0.000	0.000
189	A	114	VAL	0	0.044	-0.084	19.677	0.017	0.017	0.000	0.000	0.000	0.000
190	A	114	VAL	0	-0.119	0.070	19.534	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	115	GLY	0	0.039	-0.108	20.476	0.027	0.027	0.000	0.000	0.000	0.000
192	A	116	ASN	0	0.079	-0.008	22.759	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	116	ASN	0	-0.121	0.086	23.777	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	117	ARG	0	0.156	-0.063	23.289	0.016	0.016	0.000	0.000	0.000	0.000
195	A	117	ARG	1	0.739	0.994	26.198	-0.115	-0.115	0.000	0.000	0.000	0.000
196	A	118	ASP	0	0.086	-0.113	25.391	0.011	0.011	0.000	0.000	0.000	0.000
197	A	118	ASP	-1	-0.889	-0.777	27.775	0.083	0.083	0.000	0.000	0.000	0.000
198	A	119	ALA	0	0.091	-0.091	22.688	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	119	ALA	0	-0.057	0.116	21.882	0.001	0.001	0.000	0.000	0.000	0.000
200	A	120	ARG	0	0.147	-0.056	20.478	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	120	ARG	1	0.762	1.014	18.863	-0.299	-0.299	0.000	0.000	0.000	0.000
202	A	121	GLU	0	0.052	-0.113	21.258	0.018	0.018	0.000	0.000	0.000	0.000
203	A	121	GLU	-1	-0.954	-0.851	24.939	0.150	0.150	0.000	0.000	0.000	0.000
204	A	122	LEU	0	0.103	-0.118	23.806	0.000	0.000	0.000	0.000	0.000	0.000
205	A	122	LEU	0	-0.077	0.121	24.038	0.000	0.000	0.000	0.000	0.000	0.000
206	A	123	TYR	0	0.101	-0.083	19.470	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	123	TYR	0	-0.105	0.040	14.448	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	124	GLN	0	0.031	-0.111	19.285	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	124	GLN	0	-0.071	0.080	19.166	0.044	0.044	0.000	0.000	0.000	0.000
210	A	125	LEU	0	0.054	-0.087	20.325	0.004	0.004	0.000	0.000	0.000	0.000
211	A	125	LEU	0	-0.093	0.107	24.607	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	126	TRP	0	0.117	-0.071	21.758	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	126	TRP	0	-0.084	0.084	16.650	0.005	0.005	0.000	0.000	0.000	0.000
214	A	127	GLU	0	0.073	-0.111	17.522	-0.042	-0.042	0.000	0.000	0.000	0.000
215	A	127	GLU	-1	-0.788	-0.708	14.294	0.302	0.302	0.000	0.000	0.000	0.000
216	A	128	SER	0	0.062	-0.074	18.374	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	128	SER	0	-0.031	0.065	21.064	0.009	0.009	0.000	0.000	0.000	0.000
218	A	129	ASN	0	-0.002	-0.084	20.462	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	129	ASN	0	-0.159	0.033	23.087	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	130	PHE	0	0.131	-0.063	19.214	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	130	PHE	0	-0.059	0.092	15.396	0.002	0.002	0.000	0.000	0.000	0.000
222	A	131	LEU	0	0.073	-0.098	17.568	-0.044	-0.044	0.000	0.000	0.000	0.000
223	A	131	LEU	0	-0.107	0.070	14.159	0.008	0.008	0.000	0.000	0.000	0.000
224	A	132	ALA	0	0.121	-0.068	18.252	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	132	ALA	0	-0.088	0.088	22.741	0.004	0.004	0.000	0.000	0.000	0.000
226	A	133	TYR	0	-0.005	-0.083	21.779	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	133	TYR	0	-0.034	0.064	21.813	0.002	0.002	0.000	0.000	0.000	0.000
228	A	134	VAL	0	0.111	-0.067	18.244	0.000	0.000	0.000	0.000	0.000	0.000
229	A	134	VAL	0	-0.078	0.089	16.445	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	135	ALA	0	0.115	-0.080	19.545	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	135	ALA	0	-0.117	0.076	19.026	0.007	0.007	0.000	0.000	0.000	0.000
232	A	136	THR	0	-0.094	-0.102	20.200	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	136	THR	0	-0.115	0.009	23.934	0.004	0.004	0.000	0.000	0.000	0.000
234	A	137	GLU	0	0.070	-0.095	22.230	0.008	0.008	0.000	0.000	0.000	0.000
235	A	137	GLU	-1	-1.029	-0.867	22.096	-0.158	-0.158	0.000	0.000	0.000	0.000
236	A	138	ALA	0	0.115	-0.119	23.466	0.001	0.001	0.000	0.000	0.000	0.000
237	A	138	ALA	0	-0.104	0.088	23.855	0.003	0.003	0.000	0.000	0.000	0.000
238	A	139	PHE	0	-0.004	-0.087	22.625	0.013	0.013	0.000	0.000	0.000	0.000
239	A	139	PHE	0	-0.131	0.044	20.490	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	140	ASP	0	0.105	-0.062	23.281	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	140	ASP	-1	-0.841	-0.752	27.315	-0.135	-0.135	0.000	0.000	0.000	0.000
242	A	141	ASP	0	0.089	-0.106	24.116	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	141	ASP	-1	-0.944	-0.792	24.170	-0.216	-0.216	0.000	0.000	0.000	0.000
244	A	142	ILE	0	0.119	-0.094	19.382	0.015	0.015	0.000	0.000	0.000	0.000
245	A	142	ILE	0	-0.097	0.103	17.259	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	143	SER	0	0.017	-0.070	19.896	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	143	SER	0	-0.010	0.078	20.581	0.021	0.021	0.000	0.000	0.000	0.000
248	A	144	LEU	0	0.099	-0.105	16.191	0.006	0.006	0.000	0.000	0.000	0.000
249	A	144	LEU	0	-0.089	0.108	12.974	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	145	THR	0	-0.140	-0.186	17.366	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	145	THR	0	0.075	0.066	19.459	0.022	0.022	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:5:LEU)