FMO DATABASE

FMODB ID: ZNKQN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1181449.263531
FMO2-HF: Nuclear repulsion	1128474.744549
FMO2-HF: Total energy	-52974.518982
FMO2-MP2: Total energy	-53129.972115

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.
-7.306	-4.482	0.27	-1.192	-1.902	0.001

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 : 0.082 / 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	-0.017	0.134	4.239	-0.908	-0.602	-0.001	-0.058	-0.247	0.000
5	A	7	LYS	0	-0.020	-0.123	3.841	3.100	4.226	-0.006	-0.538	-0.582	0.001
6	A	7	LYS	1	0.840	1.036	2.953	-5.186	-4.715	0.046	-0.178	-0.339	0.001
7	A	8	PRO	0	0.066	-0.047	5.755	-0.378	-0.378	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.003	0.026	8.696	-0.197	-0.197	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.026	0.067	10.649	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.063	-0.064	12.267	0.117	0.117	0.000	0.000	0.000	0.000
11	A	10	HIS	0	-0.057	0.082	15.467	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.042	-0.126	14.625	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.038	0.140	15.587	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	12	PRO	0	-0.063	-0.123	13.814	0.097	0.097	0.000	0.000	0.000	0.000
15	A	13	ILE	0	0.136	0.020	11.606	-0.076	-0.076	0.000	0.000	0.000	0.000
16	A	13	ILE	0	-0.120	0.089	10.491	0.016	0.016	0.000	0.000	0.000	0.000
17	A	14	SER	0	-0.006	-0.128	11.390	0.303	0.303	0.000	0.000	0.000	0.000
18	A	14	SER	0	-0.066	0.056	13.570	0.004	0.004	0.000	0.000	0.000	0.000
19	A	15	LYS	0	0.095	-0.063	9.198	0.051	0.051	0.000	0.000	0.000	0.000
20	A	15	LYS	1	0.846	1.032	8.084	-1.850	-1.850	0.000	0.000	0.000	0.000
21	A	16	PRO	0	-0.007	-0.093	9.786	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	17	PHE	0	0.162	0.041	11.561	-0.157	-0.157	0.000	0.000	0.000	0.000
23	A	17	PHE	0	-0.045	0.126	10.868	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	18	HIS	0	0.133	-0.071	6.964	-0.419	-0.419	0.000	0.000	0.000	0.000
25	A	18	HIS	0	-0.134	0.059	5.897	0.687	0.687	0.000	0.000	0.000	0.000
26	A	19	ALA	0	0.086	-0.083	6.970	-0.797	-0.797	0.000	0.000	0.000	0.000
27	A	19	ALA	0	-0.086	0.077	9.405	0.055	0.055	0.000	0.000	0.000	0.000
28	A	20	LEU	0	0.098	-0.079	8.663	-0.252	-0.252	0.000	0.000	0.000	0.000
29	A	20	LEU	0	-0.071	0.111	11.902	0.025	0.025	0.000	0.000	0.000	0.000
30	A	21	LEU	0	0.038	-0.129	8.448	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	21	LEU	0	-0.079	0.095	7.638	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	22	ALA	0	0.141	-0.060	5.730	-0.213	-0.204	-0.002	0.000	-0.008	0.000
33	A	22	ALA	0	-0.104	0.058	4.889	-0.154	-0.139	-0.001	-0.004	-0.011	0.000
34	A	23	ASN	0	0.045	-0.090	6.520	-0.176	-0.176	0.000	0.000	0.000	0.000
35	A	23	ASN	0	-0.092	0.070	10.654	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	24	ILE	0	0.130	-0.071	9.970	0.005	0.005	0.000	0.000	0.000	0.000
37	A	24	ILE	0	-0.050	0.111	11.678	0.008	0.008	0.000	0.000	0.000	0.000
38	A	25	LEU	0	0.058	-0.098	8.488	0.254	0.254	0.000	0.000	0.000	0.000
39	A	25	LEU	0	-0.117	0.080	6.113	-0.115	-0.115	0.000	0.000	0.000	0.000
40	A	26	SER	0	0.066	-0.045	9.052	0.218	0.218	0.000	0.000	0.000	0.000
41	A	26	SER	0	-0.074	0.043	8.802	0.038	0.038	0.000	0.000	0.000	0.000
42	A	27	GLU	0	0.026	-0.171	10.426	0.094	0.094	0.000	0.000	0.000	0.000
43	A	27	GLU	-1	-1.005	-0.839	13.374	-0.565	-0.565	0.000	0.000	0.000	0.000
44	A	28	HIS	0	0.060	-0.070	13.102	0.116	0.116	0.000	0.000	0.000	0.000
45	A	28	HIS	0	-0.078	0.094	13.996	0.005	0.005	0.000	0.000	0.000	0.000
46	A	29	GLN	0	0.081	-0.097	12.049	0.120	0.120	0.000	0.000	0.000	0.000
47	A	29	GLN	0	-0.153	0.053	9.629	-0.211	-0.211	0.000	0.000	0.000	0.000
48	A	30	ALA	0	-0.161	-0.163	13.496	0.090	0.090	0.000	0.000	0.000	0.000
49	A	30	ALA	0	0.060	0.044	14.688	0.006	0.006	0.000	0.000	0.000	0.000
50	A	40	GLU	0	0.189	-0.018	13.801	-0.087	-0.087	0.000	0.000	0.000	0.000
51	A	40	GLU	-1	-1.108	-0.884	15.637	-0.348	-0.348	0.000	0.000	0.000	0.000
52	A	41	VAL	0	-0.056	-0.096	13.288	0.052	0.052	0.000	0.000	0.000	0.000
53	A	41	VAL	0	-0.090	0.055	11.284	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	42	VAL	0	0.093	-0.099	14.436	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	42	VAL	0	-0.024	0.133	17.523	0.007	0.007	0.000	0.000	0.000	0.000
56	A	43	MET	0	0.067	-0.085	15.032	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	43	MET	0	-0.073	0.075	10.186	0.016	0.016	0.000	0.000	0.000	0.000
58	A	44	ASN	0	0.087	-0.071	16.200	0.037	0.037	0.000	0.000	0.000	0.000
59	A	44	ASN	0	-0.135	0.045	20.555	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	45	PHE	0	0.061	-0.066	19.554	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	45	PHE	0	-0.073	0.072	14.568	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	46	ARG	0	0.073	-0.091	20.604	0.024	0.024	0.000	0.000	0.000	0.000
63	A	46	ARG	1	0.878	1.051	23.718	0.221	0.221	0.000	0.000	0.000	0.000
64	A	47	ASP	0	0.181	-0.043	24.396	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	47	ASP	-1	-0.826	-0.738	26.833	-0.098	-0.098	0.000	0.000	0.000	0.000
66	A	48	SER	0	-0.005	-0.136	27.166	0.007	0.007	0.000	0.000	0.000	0.000
67	A	48	SER	0	-0.107	0.021	29.130	0.003	0.003	0.000	0.000	0.000	0.000
68	A	49	SER	0	-0.001	-0.096	29.843	0.003	0.003	0.000	0.000	0.000	0.000
69	A	49	SER	0	-0.099	0.005	31.041	0.004	0.004	0.000	0.000	0.000	0.000
70	A	50	TYR	0	0.088	-0.060	30.427	0.011	0.011	0.000	0.000	0.000	0.000
71	A	50	TYR	0	-0.124	0.067	29.731	0.001	0.001	0.000	0.000	0.000	0.000
72	A	51	SER	0	-0.037	-0.093	31.765	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	51	SER	0	-0.060	0.055	35.898	0.002	0.002	0.000	0.000	0.000	0.000
74	A	52	ALA	0	0.134	-0.095	34.953	0.002	0.002	0.000	0.000	0.000	0.000
75	A	52	ALA	0	-0.059	0.101	36.913	0.000	0.000	0.000	0.000	0.000	0.000
76	A	53	GLU	0	-0.102	-0.133	36.664	0.003	0.003	0.000	0.000	0.000	0.000
77	A	53	GLU	-1	-1.060	-0.898	40.045	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	54	ASP	0	0.116	-0.114	37.331	0.005	0.005	0.000	0.000	0.000	0.000
79	A	54	ASP	-1	-0.922	-0.814	36.723	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	55	GLY	0	-0.080	-0.124	34.051	0.003	0.003	0.000	0.000	0.000	0.000
81	A	56	GLY	0	0.092	0.029	31.346	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	57	PHE	0	-0.009	-0.060	26.679	0.012	0.012	0.000	0.000	0.000	0.000
83	A	57	PHE	0	-0.110	0.106	25.731	0.000	0.000	0.000	0.000	0.000	0.000
84	A	58	HIS	0	0.104	-0.112	26.493	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	58	HIS	1	0.758	0.991	25.705	0.054	0.054	0.000	0.000	0.000	0.000
86	A	59	PRO	0	-0.040	-0.087	24.264	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	60	VAL	0	0.080	-0.009	20.291	0.023	0.023	0.000	0.000	0.000	0.000
88	A	60	VAL	0	-0.091	0.101	18.417	0.000	0.000	0.000	0.000	0.000	0.000
89	A	61	GLU	0	0.092	-0.109	19.046	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	61	GLU	-1	-0.925	-0.767	18.995	-0.231	-0.231	0.000	0.000	0.000	0.000
91	A	62	ILE	0	0.074	-0.088	14.741	0.065	0.065	0.000	0.000	0.000	0.000
92	A	62	ILE	0	-0.096	0.070	12.846	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	63	ALA	0	0.065	-0.109	14.902	-0.081	-0.081	0.000	0.000	0.000	0.000
94	A	63	ALA	0	-0.039	0.141	15.911	0.012	0.012	0.000	0.000	0.000	0.000
95	A	64	LEU	0	0.031	-0.105	10.649	0.109	0.109	0.000	0.000	0.000	0.000
96	A	64	LEU	0	-0.054	0.085	8.767	-0.089	-0.089	0.000	0.000	0.000	0.000
97	A	65	SER	0	0.068	-0.073	11.026	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	65	SER	0	0.008	0.115	12.339	0.004	0.004	0.000	0.000	0.000	0.000
99	A	66	GLN	0	0.010	-0.103	8.608	-0.172	-0.172	0.000	0.000	0.000	0.000
100	A	66	GLN	0	-0.092	0.074	9.226	0.122	0.122	0.000	0.000	0.000	0.000
101	A	67	SER	0	0.079	-0.056	8.173	0.144	0.144	0.000	0.000	0.000	0.000
102	A	67	SER	0	-0.059	0.027	7.964	0.041	0.041	0.000	0.000	0.000	0.000
103	A	68	SER	0	0.059	-0.038	9.678	-0.082	-0.082	0.000	0.000	0.000	0.000
104	A	68	SER	0	-0.079	0.028	12.814	0.015	0.015	0.000	0.000	0.000	0.000
105	A	69	ASP	0	-0.030	-0.124	9.606	-0.063	-0.063	0.000	0.000	0.000	0.000
106	A	69	ASP	-1	-0.904	-0.825	7.754	0.170	0.170	0.000	0.000	0.000	0.000
107	A	70	GLY	0	-0.022	-0.117	7.123	0.131	0.131	0.000	0.000	0.000	0.000
108	A	71	GLN	0	0.021	0.009	3.681	-0.590	-0.529	-0.003	0.048	-0.105	0.000
109	A	71	GLN	0	-0.122	0.061	2.937	-0.150	0.412	0.238	-0.357	-0.442	-0.001
110	A	72	TRP	0	0.124	-0.076	3.897	0.655	0.858	0.000	-0.099	-0.104	0.000
111	A	72	TRP	0	-0.068	0.104	4.654	-0.044	0.027	-0.001	-0.006	-0.064	0.000
112	A	73	CYS	0	0.037	-0.161	5.920	0.050	0.050	0.000	0.000	0.000	0.000
113	A	73	CYS	0	-0.068	0.145	8.526	0.108	0.108	0.000	0.000	0.000	0.000
114	A	74	ILE	0	0.136	-0.071	8.661	-0.163	-0.163	0.000	0.000	0.000	0.000
115	A	74	ILE	0	-0.119	0.073	9.929	0.039	0.039	0.000	0.000	0.000	0.000
116	A	75	GLU	0	0.073	-0.115	10.800	0.144	0.144	0.000	0.000	0.000	0.000
117	A	75	GLU	-1	-0.969	-0.842	13.008	-0.298	-0.298	0.000	0.000	0.000	0.000
118	A	76	TYR	0	0.060	-0.138	14.285	0.081	0.081	0.000	0.000	0.000	0.000
119	A	76	TYR	0	-0.088	0.070	18.037	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	77	ILE	0	0.052	-0.086	15.968	-0.074	-0.074	0.000	0.000	0.000	0.000
121	A	77	ILE	0	-0.094	0.060	14.073	0.008	0.008	0.000	0.000	0.000	0.000
122	A	78	THR	0	0.013	-0.073	17.634	0.045	0.045	0.000	0.000	0.000	0.000
123	A	78	THR	0	-0.076	0.023	21.493	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	79	ASP	0	0.128	-0.050	21.221	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	79	ASP	-1	-0.918	-0.814	22.571	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	80	PHE	0	0.097	-0.097	23.425	0.017	0.017	0.000	0.000	0.000	0.000
127	A	80	PHE	0	-0.054	0.090	22.760	0.000	0.000	0.000	0.000	0.000	0.000
128	A	81	ALA	0	0.106	-0.061	26.729	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	81	ALA	0	-0.081	0.082	29.414	0.003	0.003	0.000	0.000	0.000	0.000
130	A	82	TYR	0	0.055	-0.098	30.099	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	82	TYR	0	-0.056	0.116	32.738	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	83	VAL	0	0.015	-0.119	33.702	0.005	0.005	0.000	0.000	0.000	0.000
133	A	83	VAL	0	-0.071	0.131	33.395	0.001	0.001	0.000	0.000	0.000	0.000
134	A	84	GLY	0	0.005	-0.121	35.962	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	85	ASN	0	0.097	0.054	39.409	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	85	ASN	0	-0.125	0.049	41.697	0.002	0.002	0.000	0.000	0.000	0.000
137	A	86	HIS	0	0.184	-0.041	42.197	0.002	0.002	0.000	0.000	0.000	0.000
138	A	86	HIS	0	-0.189	0.012	44.582	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	87	PHE	0	0.084	-0.079	42.306	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	87	PHE	0	-0.117	0.068	41.874	0.001	0.001	0.000	0.000	0.000	0.000
141	A	88	PRO	0	-0.009	-0.091	37.420	0.002	0.002	0.000	0.000	0.000	0.000
142	A	89	GLU	0	0.096	-0.024	35.376	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	89	GLU	-1	-1.013	-0.848	34.742	-0.064	-0.064	0.000	0.000	0.000	0.000
144	A	90	LEU	0	0.061	-0.110	30.641	0.008	0.008	0.000	0.000	0.000	0.000
145	A	90	LEU	0	-0.090	0.092	28.838	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	91	GLU	0	0.031	-0.142	30.881	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	91	GLU	-1	-0.918	-0.813	31.666	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	92	ARG	0	0.051	-0.102	26.919	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	92	ARG	1	0.880	1.055	24.976	0.082	0.082	0.000	0.000	0.000	0.000
150	A	93	CYS	0	0.111	-0.093	26.616	0.008	0.008	0.000	0.000	0.000	0.000
151	A	93	CYS	0	-0.186	0.081	26.966	0.002	0.002	0.000	0.000	0.000	0.000
152	A	94	LEU	0	-0.019	-0.185	24.445	0.014	0.014	0.000	0.000	0.000	0.000
153	A	94	LEU	0	-0.032	0.126	23.625	0.003	0.003	0.000	0.000	0.000	0.000
154	A	95	ASP	0	0.071	-0.076	22.051	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	95	ASP	-1	-0.899	-0.801	22.014	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	96	PHE	0	0.040	-0.083	18.814	0.023	0.023	0.000	0.000	0.000	0.000
157	A	96	PHE	0	-0.096	0.057	18.073	0.019	0.019	0.000	0.000	0.000	0.000
158	A	97	ASP	0	0.214	-0.070	18.250	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	97	ASP	-1	-0.980	-0.827	19.615	-0.056	-0.056	0.000	0.000	0.000	0.000
160	A	98	PHE	0	0.035	-0.108	14.963	0.033	0.033	0.000	0.000	0.000	0.000
161	A	98	PHE	0	-0.084	0.066	14.467	0.050	0.050	0.000	0.000	0.000	0.000
162	A	99	GLN	0	0.069	-0.107	16.447	0.045	0.045	0.000	0.000	0.000	0.000
163	A	99	GLN	0	-0.101	0.089	16.301	0.017	0.017	0.000	0.000	0.000	0.000
164	A	100	ARG	0	0.045	-0.139	17.501	0.021	0.021	0.000	0.000	0.000	0.000
165	A	100	ARG	1	0.845	1.103	21.494	0.012	0.012	0.000	0.000	0.000	0.000
166	A	101	GLY	0	-0.035	-0.105	19.334	0.017	0.017	0.000	0.000	0.000	0.000
167	A	102	ASP	0	0.037	-0.043	20.263	0.026	0.026	0.000	0.000	0.000	0.000
168	A	102	ASP	-1	-0.955	-0.840	23.625	0.046	0.046	0.000	0.000	0.000	0.000
169	A	103	PHE	0	0.073	-0.035	21.631	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	103	PHE	0	-0.087	0.045	22.140	0.008	0.008	0.000	0.000	0.000	0.000
171	A	104	PHE	0	0.087	-0.122	23.435	0.007	0.007	0.000	0.000	0.000	0.000
172	A	104	PHE	0	-0.067	0.104	25.788	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	105	THR	0	-0.055	-0.046	25.876	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	105	THR	0	-0.100	0.037	27.597	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	106	ALA	0	0.239	-0.061	28.593	0.003	0.003	0.000	0.000	0.000	0.000
176	A	106	ALA	0	-0.046	0.126	32.074	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	107	TYR	0	-0.001	-0.151	32.048	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	107	TYR	0	-0.095	0.086	32.198	0.000	0.000	0.000	0.000	0.000	0.000
179	A	108	HIS	0	0.078	-0.121	30.070	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	108	HIS	0	-0.066	0.101	29.341	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	109	GLY	0	0.000	-0.065	31.291	0.004	0.004	0.000	0.000	0.000	0.000
182	A	110	TRP	0	0.118	-0.046	27.830	0.003	0.003	0.000	0.000	0.000	0.000
183	A	110	TRP	0	-0.081	0.113	25.105	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	111	ASN	0	0.011	-0.067	26.840	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	111	ASN	0	-0.143	0.061	27.512	0.004	0.004	0.000	0.000	0.000	0.000
186	A	112	PRO	0	0.087	-0.058	24.176	0.002	0.002	0.000	0.000	0.000	0.000
187	A	113	ILE	0	0.103	-0.024	20.316	0.000	0.000	0.000	0.000	0.000	0.000
188	A	113	ILE	0	-0.100	0.130	18.302	0.009	0.009	0.000	0.000	0.000	0.000
189	A	114	VAL	0	0.036	-0.083	19.756	0.017	0.017	0.000	0.000	0.000	0.000
190	A	114	VAL	0	-0.113	0.068	19.316	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	115	GLY	0	0.051	-0.109	20.555	0.030	0.030	0.000	0.000	0.000	0.000
192	A	116	ASN	0	0.052	-0.008	22.842	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	116	ASN	0	-0.093	0.103	23.873	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	117	ARG	0	0.150	-0.072	23.373	0.018	0.018	0.000	0.000	0.000	0.000
195	A	117	ARG	1	0.847	1.049	26.080	-0.142	-0.142	0.000	0.000	0.000	0.000
196	A	118	ASP	0	0.090	-0.112	25.476	0.013	0.013	0.000	0.000	0.000	0.000
197	A	118	ASP	-1	-0.982	-0.848	27.761	0.100	0.100	0.000	0.000	0.000	0.000
198	A	119	ALA	0	0.083	-0.093	22.719	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	119	ALA	0	-0.043	0.118	21.942	0.002	0.002	0.000	0.000	0.000	0.000
200	A	120	ARG	0	0.137	-0.055	20.570	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	120	ARG	1	0.819	1.043	19.056	-0.340	-0.340	0.000	0.000	0.000	0.000
202	A	121	GLU	0	0.056	-0.134	21.302	0.022	0.022	0.000	0.000	0.000	0.000
203	A	121	GLU	-1	-0.990	-0.846	25.536	0.158	0.158	0.000	0.000	0.000	0.000
204	A	122	LEU	0	0.129	-0.132	23.806	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	122	LEU	0	-0.105	0.135	23.971	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	123	TYR	0	0.095	-0.087	19.455	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	123	TYR	0	-0.100	0.057	14.433	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	124	GLN	0	0.052	-0.103	19.285	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	124	GLN	0	-0.119	0.066	19.007	0.052	0.052	0.000	0.000	0.000	0.000
210	A	125	LEU	0	0.056	-0.110	20.325	0.004	0.004	0.000	0.000	0.000	0.000
211	A	125	LEU	0	-0.097	0.108	24.658	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	126	TRP	0	0.072	-0.094	21.692	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	126	TRP	0	-0.035	0.101	16.496	0.005	0.005	0.000	0.000	0.000	0.000
214	A	127	GLU	0	0.074	-0.106	17.587	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	127	GLU	-1	-0.798	-0.733	14.361	0.355	0.355	0.000	0.000	0.000	0.000
216	A	128	SER	0	0.018	-0.073	18.449	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	128	SER	0	-0.049	0.062	21.053	0.006	0.006	0.000	0.000	0.000	0.000
218	A	129	ASN	0	0.086	-0.067	20.541	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	129	ASN	0	-0.144	0.048	23.103	0.008	0.008	0.000	0.000	0.000	0.000
220	A	130	PHE	0	0.102	-0.080	19.246	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	130	PHE	0	-0.061	0.097	15.269	0.002	0.002	0.000	0.000	0.000	0.000
222	A	131	LEU	0	0.066	-0.083	17.561	-0.048	-0.048	0.000	0.000	0.000	0.000
223	A	131	LEU	0	-0.093	0.067	14.269	0.009	0.009	0.000	0.000	0.000	0.000
224	A	132	ALA	0	0.130	-0.081	18.319	-0.024	-0.024	0.000	0.000	0.000	0.000
225	A	132	ALA	0	-0.082	0.102	22.859	0.004	0.004	0.000	0.000	0.000	0.000
226	A	133	TYR	0	0.010	-0.118	21.846	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	133	TYR	0	-0.005	0.077	21.705	0.006	0.006	0.000	0.000	0.000	0.000
228	A	134	VAL	0	0.080	-0.081	18.300	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	134	VAL	0	-0.082	0.108	16.540	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	135	ALA	0	0.093	-0.079	19.606	-0.031	-0.031	0.000	0.000	0.000	0.000
231	A	135	ALA	0	-0.114	0.087	19.080	0.007	0.007	0.000	0.000	0.000	0.000
232	A	136	THR	0	-0.105	-0.090	20.254	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	136	THR	0	-0.098	0.006	24.114	0.005	0.005	0.000	0.000	0.000	0.000
234	A	137	GLU	0	0.084	-0.088	22.276	0.009	0.009	0.000	0.000	0.000	0.000
235	A	137	GLU	-1	-1.032	-0.874	22.244	-0.173	-0.173	0.000	0.000	0.000	0.000
236	A	138	ALA	0	0.126	-0.125	23.506	0.001	0.001	0.000	0.000	0.000	0.000
237	A	138	ALA	0	-0.122	0.095	23.988	0.003	0.003	0.000	0.000	0.000	0.000
238	A	139	PHE	0	-0.012	-0.096	22.664	0.014	0.014	0.000	0.000	0.000	0.000
239	A	139	PHE	0	-0.133	0.043	20.647	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	140	ASP	0	0.064	-0.086	23.305	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	140	ASP	-1	-0.821	-0.740	27.345	-0.141	-0.141	0.000	0.000	0.000	0.000
242	A	141	ASP	0	0.083	-0.119	24.127	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	141	ASP	-1	-1.045	-0.869	24.198	-0.226	-0.226	0.000	0.000	0.000	0.000
244	A	142	ILE	0	0.101	-0.105	19.357	0.018	0.018	0.000	0.000	0.000	0.000
245	A	142	ILE	0	-0.085	0.109	17.233	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	143	SER	0	-0.030	-0.075	19.889	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	143	SER	0	-0.012	0.065	20.197	0.020	0.020	0.000	0.000	0.000	0.000
248	A	144	LEU	0	0.106	-0.106	16.171	0.009	0.009	0.000	0.000	0.000	0.000
249	A	144	LEU	0	-0.077	0.112	12.778	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	145	THR	0	-0.154	-0.186	17.345	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	145	THR	0	0.086	0.070	19.533	0.024	0.024	0.000	0.000	0.000	0.000

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