FMO DATABASE

FMODB ID: 2LZ7R

Calculation Name: 1VC1-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VC1

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1F5

Base Structure: X-ray

Registration Date: 2025-07-11

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-885517.607906
FMO2-HF: Nuclear repulsion	842855.38487
FMO2-HF: Total energy	-42662.223037
FMO2-MP2: Total energy	-42787.746539

3D Structure Molmil

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:MET)

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

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.
-11.213	-4.524	3.907	-5.678	-4.918	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.077 / q_NPA : -0.018

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	2	ASN	0	-0.192	-0.028	2.548	-2.832	-1.425	0.692	-1.113	-0.986	-0.011
5	A	3	ASN	0	0.173	0.001	3.778	-4.073	-0.688	-0.032	-2.153	-1.201	0.012
6	A	3	ASN	0	-0.061	0.038	7.948	0.059	0.059	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.212	-0.086	6.287	0.001	0.001	0.000	0.000	0.000	0.000
8	A	4	LEU	0	-0.073	0.144	7.825	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	5	LYS	0	0.072	-0.095	9.110	-0.302	-0.302	0.000	0.000	0.000	0.000
10	A	5	LYS	1	0.836	1.071	12.528	0.585	0.585	0.000	0.000	0.000	0.000
11	A	6	LEU	0	-0.018	-0.147	12.543	0.110	0.110	0.000	0.000	0.000	0.000
12	A	6	LEU	0	-0.047	0.139	13.123	0.014	0.014	0.000	0.000	0.000	0.000
13	A	7	ASP	0	0.134	-0.067	15.338	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	7	ASP	-1	-1.005	-0.884	18.713	-0.361	-0.361	0.000	0.000	0.000	0.000
15	A	8	ILE	0	0.107	-0.093	18.921	0.045	0.045	0.000	0.000	0.000	0.000
16	A	8	ILE	0	-0.113	0.101	17.770	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	9	VAL	0	0.078	-0.132	21.151	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	9	VAL	0	-0.082	0.116	23.893	0.004	0.004	0.000	0.000	0.000	0.000
19	A	10	GLU	0	0.112	-0.080	24.957	0.010	0.010	0.000	0.000	0.000	0.000
20	A	10	GLU	-1	-0.958	-0.837	25.573	-0.268	-0.268	0.000	0.000	0.000	0.000
21	A	11	GLN	0	0.001	-0.108	27.617	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	11	GLN	0	-0.043	0.089	29.498	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	12	ASP	0	0.051	-0.091	31.061	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	12	ASP	-1	-1.003	-0.901	32.480	-0.126	-0.126	0.000	0.000	0.000	0.000
25	A	13	ASP	0	0.073	-0.101	32.817	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	13	ASP	-1	-0.870	-0.802	33.413	-0.115	-0.115	0.000	0.000	0.000	0.000
27	A	14	LYS	0	-0.072	-0.142	28.919	0.001	0.001	0.000	0.000	0.000	0.000
28	A	14	LYS	1	0.768	1.003	27.946	0.123	0.123	0.000	0.000	0.000	0.000
29	A	15	ALA	0	0.200	-0.104	25.162	0.002	0.002	0.000	0.000	0.000	0.000
30	A	15	ALA	0	-0.102	0.098	24.343	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	16	ILE	0	0.053	-0.128	23.814	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	16	ILE	0	-0.110	0.105	23.119	0.004	0.004	0.000	0.000	0.000	0.000
33	A	17	VAL	0	0.117	-0.102	19.279	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	17	VAL	0	-0.100	0.108	17.335	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	18	ARG	0	0.085	-0.080	19.172	0.033	0.033	0.000	0.000	0.000	0.000
36	A	18	ARG	1	0.823	1.058	19.462	0.251	0.251	0.000	0.000	0.000	0.000
37	A	19	VAL	0	0.061	-0.121	15.157	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	19	VAL	0	-0.042	0.123	13.137	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	20	GLN	0	0.110	-0.095	14.203	0.093	0.093	0.000	0.000	0.000	0.000
40	A	20	GLN	0	-0.148	0.074	13.941	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	21	GLY	0	-0.034	-0.108	10.627	-0.158	-0.158	0.000	0.000	0.000	0.000
42	A	22	ASP	0	0.102	-0.013	9.674	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	22	ASP	-1	-0.941	-0.813	9.712	0.215	0.215	0.000	0.000	0.000	0.000
44	A	23	ILE	0	0.183	-0.044	8.987	-0.074	-0.074	0.000	0.000	0.000	0.000
45	A	23	ILE	0	-0.148	0.084	11.338	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	24	ASP	0	0.091	-0.101	8.205	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	24	ASP	-1	-0.909	-0.842	6.429	1.343	1.343	0.000	0.000	0.000	0.000
48	A	25	ALA	0	0.099	-0.127	7.150	-0.421	-0.421	0.000	0.000	0.000	0.000
49	A	25	ALA	0	-0.074	0.089	7.325	0.025	0.025	0.000	0.000	0.000	0.000
50	A	26	TYR	0	-0.021	-0.106	3.111	0.193	-0.137	0.031	0.516	-0.217	0.000
51	A	26	TYR	0	-0.131	0.063	2.361	-1.600	-0.706	2.534	-2.037	-1.391	0.009
52	A	27	ASN	0	0.034	-0.120	2.781	-3.182	-1.849	0.682	-0.891	-1.123	-0.012
53	A	27	ASN	0	-0.050	0.079	4.987	0.161	0.161	0.000	0.000	0.000	0.000
54	A	28	SER	0	0.076	-0.069	5.411	-0.364	-0.364	0.000	0.000	0.000	0.000
55	A	28	SER	0	-0.060	0.066	8.182	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	29	SER	0	0.031	-0.096	7.480	0.073	0.073	0.000	0.000	0.000	0.000
57	A	29	SER	0	-0.020	0.080	6.874	0.014	0.014	0.000	0.000	0.000	0.000
58	A	30	GLU	0	0.089	-0.105	7.163	0.207	0.207	0.000	0.000	0.000	0.000
59	A	30	GLU	-1	-0.967	-0.828	6.281	-2.124	-2.124	0.000	0.000	0.000	0.000
60	A	31	LEU	0	0.095	-0.124	8.400	0.124	0.124	0.000	0.000	0.000	0.000
61	A	31	LEU	0	-0.086	0.120	10.493	0.037	0.037	0.000	0.000	0.000	0.000
62	A	32	LYS	0	0.136	-0.101	11.203	0.085	0.085	0.000	0.000	0.000	0.000
63	A	32	LYS	1	0.859	1.084	12.383	0.287	0.287	0.000	0.000	0.000	0.000
64	A	33	GLU	0	0.035	-0.132	11.691	0.175	0.175	0.000	0.000	0.000	0.000
65	A	33	GLU	-1	-0.922	-0.806	11.171	-0.675	-0.675	0.000	0.000	0.000	0.000
66	A	34	GLN	0	0.035	-0.130	12.539	0.087	0.087	0.000	0.000	0.000	0.000
67	A	34	GLN	0	-0.041	0.120	10.591	0.231	0.231	0.000	0.000	0.000	0.000
68	A	35	LEU	0	0.032	-0.126	14.377	0.061	0.061	0.000	0.000	0.000	0.000
69	A	35	LEU	0	-0.072	0.125	15.038	0.016	0.016	0.000	0.000	0.000	0.000
70	A	36	ARG	0	0.166	-0.081	16.176	0.069	0.069	0.000	0.000	0.000	0.000
71	A	36	ARG	1	0.775	1.042	15.937	0.469	0.469	0.000	0.000	0.000	0.000
72	A	37	ASN	0	0.107	-0.082	17.100	0.064	0.064	0.000	0.000	0.000	0.000
73	A	37	ASN	0	-0.109	0.081	15.728	0.051	0.051	0.000	0.000	0.000	0.000
74	A	38	PHE	0	0.130	-0.059	18.431	0.042	0.042	0.000	0.000	0.000	0.000
75	A	38	PHE	0	-0.041	0.124	18.972	0.002	0.002	0.000	0.000	0.000	0.000
76	A	39	ILE	0	0.058	-0.120	20.356	0.030	0.030	0.000	0.000	0.000	0.000
77	A	39	ILE	0	-0.081	0.101	20.476	0.010	0.010	0.000	0.000	0.000	0.000
78	A	40	SER	0	-0.078	-0.118	21.896	0.039	0.039	0.000	0.000	0.000	0.000
79	A	40	SER	0	-0.066	0.046	21.931	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	41	THR	0	-0.034	-0.096	23.479	0.020	0.020	0.000	0.000	0.000	0.000
81	A	41	THR	0	-0.092	0.050	22.735	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	42	THR	0	0.033	-0.056	24.437	0.021	0.021	0.000	0.000	0.000	0.000
83	A	42	THR	0	-0.034	0.053	24.485	0.012	0.012	0.000	0.000	0.000	0.000
84	A	43	SER	0	0.032	-0.083	26.338	0.007	0.007	0.000	0.000	0.000	0.000
85	A	43	SER	0	-0.029	0.060	30.999	0.000	0.000	0.000	0.000	0.000	0.000
86	A	44	LYS	0	0.034	-0.132	28.603	0.020	0.020	0.000	0.000	0.000	0.000
87	A	44	LYS	1	0.834	1.106	27.747	0.190	0.190	0.000	0.000	0.000	0.000
88	A	45	LYS	0	0.039	-0.133	28.896	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	45	LYS	1	0.870	1.097	30.421	0.147	0.147	0.000	0.000	0.000	0.000
90	A	46	LYS	0	0.078	-0.118	28.359	0.003	0.003	0.000	0.000	0.000	0.000
91	A	46	LYS	1	0.818	1.048	28.535	0.100	0.100	0.000	0.000	0.000	0.000
92	A	47	ILE	0	0.087	-0.092	23.759	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	47	ILE	0	-0.075	0.111	21.679	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	48	VAL	0	0.001	-0.125	23.955	0.017	0.017	0.000	0.000	0.000	0.000
95	A	48	VAL	0	-0.028	0.118	24.161	0.002	0.002	0.000	0.000	0.000	0.000
96	A	49	LEU	0	0.062	-0.089	19.546	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	49	LEU	0	-0.053	0.103	17.090	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	50	ASP	0	0.127	-0.082	20.480	0.041	0.041	0.000	0.000	0.000	0.000
99	A	50	ASP	-1	-0.909	-0.794	21.108	-0.169	-0.169	0.000	0.000	0.000	0.000
100	A	51	LEU	0	0.063	-0.118	18.138	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	51	LEU	0	-0.113	0.085	16.712	0.007	0.007	0.000	0.000	0.000	0.000
102	A	52	SER	0	0.099	-0.062	19.069	0.029	0.029	0.000	0.000	0.000	0.000
103	A	52	SER	0	-0.068	0.059	21.905	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	53	SER	0	-0.051	-0.126	17.784	0.036	0.036	0.000	0.000	0.000	0.000
105	A	53	SER	0	-0.044	0.065	17.057	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	54	VAL	0	0.060	-0.127	14.922	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	54	VAL	0	-0.102	0.125	14.157	0.002	0.002	0.000	0.000	0.000	0.000
108	A	55	SER	0	-0.001	-0.109	14.999	0.010	0.010	0.000	0.000	0.000	0.000
109	A	55	SER	0	-0.009	0.086	15.654	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	56	TYR	0	0.043	-0.073	13.561	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	56	TYR	0	-0.075	0.087	10.555	0.048	0.048	0.000	0.000	0.000	0.000
112	A	57	MET	0	0.105	-0.102	12.555	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	57	MET	0	-0.092	0.094	13.862	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	58	ASP	0	0.053	-0.068	12.040	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	58	ASP	-1	-0.796	-0.771	9.780	1.036	1.036	0.000	0.000	0.000	0.000
116	A	59	SER	0	0.090	-0.091	13.150	-0.098	-0.098	0.000	0.000	0.000	0.000
117	A	59	SER	0	-0.037	0.088	14.275	0.033	0.033	0.000	0.000	0.000	0.000
118	A	60	ALA	0	0.019	-0.127	10.642	-0.146	-0.146	0.000	0.000	0.000	0.000
119	A	60	ALA	0	-0.025	0.132	10.042	0.046	0.046	0.000	0.000	0.000	0.000
120	A	61	GLY	0	-0.003	-0.090	11.652	-0.141	-0.141	0.000	0.000	0.000	0.000
121	A	62	LEU	0	0.077	-0.041	12.267	-0.118	-0.118	0.000	0.000	0.000	0.000
122	A	62	LEU	0	-0.068	0.128	15.876	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	63	GLY	0	-0.018	-0.094	15.312	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	64	THR	0	0.060	-0.012	13.177	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	64	THR	0	-0.037	0.100	12.226	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	65	LEU	0	0.096	-0.107	14.585	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	65	LEU	0	-0.072	0.117	15.188	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	66	VAL	0	0.096	-0.095	16.954	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	66	VAL	0	-0.097	0.105	19.282	0.003	0.003	0.000	0.000	0.000	0.000
130	A	67	VAL	0	0.045	-0.144	18.188	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	67	VAL	0	-0.102	0.101	16.717	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	68	ILE	0	0.073	-0.074	17.963	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	68	ILE	0	-0.027	0.107	14.582	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	69	LEU	0	0.130	-0.090	18.976	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	69	LEU	0	-0.110	0.104	22.203	0.003	0.003	0.000	0.000	0.000	0.000
136	A	70	LYS	0	0.106	-0.111	22.158	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	70	LYS	1	0.762	1.029	21.420	0.100	0.100	0.000	0.000	0.000	0.000
138	A	71	ASP	0	0.080	-0.115	21.209	0.015	0.015	0.000	0.000	0.000	0.000
139	A	71	ASP	-1	-0.930	-0.807	19.476	-0.189	-0.189	0.000	0.000	0.000	0.000
140	A	72	ALA	0	0.046	-0.115	22.528	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	72	ALA	0	-0.048	0.120	22.616	0.000	0.000	0.000	0.000	0.000	0.000
142	A	73	LYS	0	0.064	-0.079	23.913	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	73	LYS	1	0.847	1.047	26.424	0.057	0.057	0.000	0.000	0.000	0.000
144	A	74	ILE	0	0.046	-0.070	26.075	0.009	0.009	0.000	0.000	0.000	0.000
145	A	74	ILE	0	-0.088	0.077	24.256	0.002	0.002	0.000	0.000	0.000	0.000
146	A	75	ASN	0	-0.013	-0.114	26.198	0.009	0.009	0.000	0.000	0.000	0.000
147	A	75	ASN	0	-0.118	0.077	23.565	0.000	0.000	0.000	0.000	0.000	0.000
148	A	76	GLY	0	0.018	-0.110	27.413	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	77	LYS	0	-0.009	-0.041	27.241	0.008	0.008	0.000	0.000	0.000	0.000
150	A	77	LYS	1	0.794	1.053	25.649	0.196	0.196	0.000	0.000	0.000	0.000
151	A	78	GLU	0	0.079	-0.138	27.987	0.007	0.007	0.000	0.000	0.000	0.000
152	A	78	GLU	-1	-0.987	-0.836	29.129	-0.089	-0.089	0.000	0.000	0.000	0.000
153	A	79	PHE	0	0.128	-0.052	24.021	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	79	PHE	0	-0.107	0.066	18.935	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	80	ILE	0	-0.020	-0.185	24.398	0.020	0.020	0.000	0.000	0.000	0.000
156	A	80	ILE	0	-0.027	0.119	26.000	0.002	0.002	0.000	0.000	0.000	0.000
157	A	81	LEU	0	0.003	-0.081	22.232	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	81	LEU	0	-0.066	0.100	19.992	0.004	0.004	0.000	0.000	0.000	0.000
159	A	82	SER	0	0.042	-0.076	22.739	0.022	0.022	0.000	0.000	0.000	0.000
160	A	82	SER	0	-0.009	0.070	24.537	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	83	SER	0	0.003	-0.041	22.684	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	83	SER	0	-0.005	0.060	23.551	0.000	0.000	0.000	0.000	0.000	0.000
163	A	84	LEU	0	0.097	-0.096	21.696	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	84	LEU	0	-0.086	0.095	21.308	0.004	0.004	0.000	0.000	0.000	0.000
165	A	85	LYS	0	0.153	-0.029	21.172	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	85	LYS	1	0.857	1.058	19.043	0.015	0.015	0.000	0.000	0.000	0.000
167	A	86	GLU	0	0.128	-0.130	22.487	0.006	0.006	0.000	0.000	0.000	0.000
168	A	86	GLU	-1	-0.988	-0.833	25.091	0.039	0.039	0.000	0.000	0.000	0.000
169	A	87	SER	0	0.009	-0.096	20.247	0.008	0.008	0.000	0.000	0.000	0.000
170	A	87	SER	0	-0.061	0.051	18.663	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	88	ILE	0	0.069	-0.139	19.622	0.037	0.037	0.000	0.000	0.000	0.000
172	A	88	ILE	0	-0.043	0.152	16.452	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	89	SER	0	0.113	-0.070	20.305	0.005	0.005	0.000	0.000	0.000	0.000
174	A	89	SER	0	-0.033	0.098	24.836	0.000	0.000	0.000	0.000	0.000	0.000
175	A	90	ARG	0	0.031	-0.089	23.658	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	90	ARG	1	0.847	1.037	22.713	-0.184	-0.184	0.000	0.000	0.000	0.000
177	A	91	ILE	0	0.076	-0.098	20.095	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	91	ILE	0	-0.070	0.114	17.713	0.004	0.004	0.000	0.000	0.000	0.000
179	A	92	LEU	0	0.037	-0.103	21.621	0.020	0.020	0.000	0.000	0.000	0.000
180	A	92	LEU	0	-0.015	0.105	19.724	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	93	LYS	0	0.111	-0.047	22.866	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	93	LYS	1	0.858	1.033	26.537	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	94	LEU	0	0.028	-0.106	24.970	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	94	LEU	0	-0.096	0.085	23.545	0.004	0.004	0.000	0.000	0.000	0.000
185	A	95	THR	0	-0.009	-0.083	22.787	0.005	0.005	0.000	0.000	0.000	0.000
186	A	95	THR	0	-0.068	0.043	20.802	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	96	HIS	0	0.080	-0.047	24.243	0.002	0.002	0.000	0.000	0.000	0.000
188	A	96	HIS	0	-0.114	0.058	27.419	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	97	LEU	0	0.157	-0.107	22.952	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	97	LEU	0	-0.112	0.115	20.369	0.000	0.000	0.000	0.000	0.000	0.000
191	A	98	ASP	0	0.048	-0.109	24.448	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	98	ASP	-1	-0.906	-0.832	26.434	0.059	0.059	0.000	0.000	0.000	0.000
193	A	99	LYS	0	0.000	-0.103	26.649	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	99	LYS	1	0.883	1.038	28.752	-0.052	-0.052	0.000	0.000	0.000	0.000
195	A	100	ILE	0	-0.030	-0.089	25.755	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	100	ILE	0	-0.097	0.055	24.228	0.000	0.000	0.000	0.000	0.000	0.000
197	A	101	PHE	0	0.042	-0.103	24.149	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	101	PHE	0	-0.072	0.087	19.805	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	102	LYS	0	0.162	-0.052	25.419	0.012	0.012	0.000	0.000	0.000	0.000
200	A	102	LYS	1	0.863	1.078	27.570	0.063	0.063	0.000	0.000	0.000	0.000
201	A	103	ILE	0	0.073	-0.145	25.815	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	103	ILE	0	-0.091	0.102	24.380	0.003	0.003	0.000	0.000	0.000	0.000
203	A	104	THR	0	-0.041	-0.086	26.728	0.011	0.011	0.000	0.000	0.000	0.000
204	A	104	THR	0	-0.063	0.047	28.291	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	105	ASP	0	0.169	-0.103	27.177	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	105	ASP	-1	-1.012	-0.821	29.845	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	106	THR	0	-0.017	-0.101	28.029	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	106	THR	0	0.016	0.089	29.845	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	107	VAL	0	0.119	-0.080	26.913	0.006	0.006	0.000	0.000	0.000	0.000
210	A	107	VAL	0	-0.060	0.120	25.009	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	108	GLU	0	0.000	-0.178	27.729	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	108	GLU	-1	-0.902	-0.778	30.123	-0.116	-0.116	0.000	0.000	0.000	0.000
213	A	109	GLU	0	0.005	-0.181	31.350	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	109	GLU	-1	-0.888	-0.777	31.396	-0.050	-0.050	0.000	0.000	0.000	0.000
215	A	110	ALA	0	-0.127	-0.117	29.032	0.009	0.009	0.000	0.000	0.000	0.000
216	A	110	ALA	0	0.094	0.052	28.496	-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:MET)