FMO DATABASE

FMODB ID: RQ5K8

Calculation Name: 4O1I-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O1I

Chain ID: A

ChEMBL ID:

UniProt ID: O53830

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	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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-812701.154842
FMO2-HF: Nuclear repulsion	772113.972864
FMO2-HF: Total energy	-40587.181978
FMO2-MP2: Total energy	-40706.417798

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: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.
-9.255	-3.84	0.755	-2.749	-3.421	-0.004

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 : 0.150 / q_NPA : 0.044

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	LEU	0	-0.098	0.067	3.864	0.094	0.398	-0.002	-0.080	-0.222	0.000
5	A	3	GLU	0	0.115	-0.090	3.851	-1.180	0.808	-0.011	-1.158	-0.819	0.003
6	A	3	GLU	-1	-0.928	-0.819	6.531	-0.666	-0.666	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.021	-0.109	6.403	0.057	0.057	0.000	0.000	0.000	0.000
8	A	4	LEU	0	-0.099	0.094	6.583	0.052	0.052	0.000	0.000	0.000	0.000
9	A	5	LEU	0	0.158	-0.075	9.011	0.182	0.182	0.000	0.000	0.000	0.000
10	A	5	LEU	0	-0.119	0.105	13.164	0.009	0.009	0.000	0.000	0.000	0.000
11	A	6	LEU	0	0.113	-0.105	12.677	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	6	LEU	0	-0.164	0.087	13.361	0.008	0.008	0.000	0.000	0.000	0.000
13	A	7	LEU	0	0.063	-0.115	14.692	0.055	0.055	0.000	0.000	0.000	0.000
14	A	7	LEU	0	-0.089	0.103	17.621	0.006	0.006	0.000	0.000	0.000	0.000
15	A	8	THR	0	0.087	-0.092	18.407	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	8	THR	0	-0.061	0.037	18.049	0.010	0.010	0.000	0.000	0.000	0.000
17	A	9	SER	0	-0.009	-0.065	20.351	0.004	0.004	0.000	0.000	0.000	0.000
18	A	9	SER	0	-0.022	0.065	24.839	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	10	GLU	0	0.031	-0.129	21.152	0.024	0.024	0.000	0.000	0.000	0.000
20	A	10	GLU	-1	-0.895	-0.813	20.201	-0.105	-0.105	0.000	0.000	0.000	0.000
21	A	11	LEU	0	0.066	-0.086	20.805	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	11	LEU	0	-0.100	0.086	22.141	0.005	0.005	0.000	0.000	0.000	0.000
23	A	12	TYR	0	0.000	-0.118	17.617	0.000	0.000	0.000	0.000	0.000	0.000
24	A	12	TYR	0	-0.079	0.094	17.541	0.007	0.007	0.000	0.000	0.000	0.000
25	A	13	PRO	0	0.106	-0.079	13.068	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	14	ASP	0	0.038	0.003	15.549	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	14	ASP	-1	-0.884	-0.814	15.161	0.037	0.037	0.000	0.000	0.000	0.000
28	A	15	PRO	0	-0.035	-0.128	16.632	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	16	VAL	0	0.026	-0.010	17.797	0.013	0.013	0.000	0.000	0.000	0.000
30	A	16	VAL	0	-0.068	0.103	16.793	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	17	LEU	0	0.057	-0.115	14.674	0.004	0.004	0.000	0.000	0.000	0.000
32	A	17	LEU	0	-0.085	0.106	13.265	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	18	PRO	0	0.052	-0.079	14.292	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	19	ALA	0	0.143	0.019	14.103	0.064	0.064	0.000	0.000	0.000	0.000
35	A	19	ALA	0	-0.093	0.090	13.965	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	20	LEU	0	0.031	-0.121	10.371	0.065	0.065	0.000	0.000	0.000	0.000
37	A	20	LEU	0	-0.100	0.099	8.076	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	21	SER	0	0.071	-0.058	8.985	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	21	SER	0	-0.048	0.039	12.170	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	22	LEU	0	0.023	-0.092	9.864	0.192	0.192	0.000	0.000	0.000	0.000
41	A	22	LEU	0	-0.115	0.068	11.940	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	23	LEU	0	-0.012	-0.109	7.216	0.268	0.268	0.000	0.000	0.000	0.000
43	A	23	LEU	0	-0.078	0.073	6.350	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	24	PRO	0	-0.016	-0.113	3.231	-0.927	-0.299	0.040	-0.305	-0.363	0.002
45	A	25	HIS	0	0.032	0.038	2.526	0.100	1.053	0.399	-0.652	-0.700	0.001
46	A	25	HIS	0	-0.076	0.066	2.950	-3.583	-2.170	0.322	-0.633	-1.101	-0.010
47	A	26	THR	0	0.068	-0.085	3.447	0.851	0.928	0.008	0.088	-0.173	0.000
48	A	26	THR	0	-0.045	0.085	4.096	0.178	0.230	-0.001	-0.009	-0.043	0.000
49	A	27	VAL	0	0.055	-0.096	5.877	-0.461	-0.461	0.000	0.000	0.000	0.000
50	A	27	VAL	0	-0.078	0.091	8.198	0.004	0.004	0.000	0.000	0.000	0.000
51	A	28	ARG	0	0.097	-0.103	9.363	0.197	0.197	0.000	0.000	0.000	0.000
52	A	28	ARG	1	0.717	0.980	10.445	0.507	0.507	0.000	0.000	0.000	0.000
53	A	29	THR	0	0.031	-0.058	12.255	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	29	THR	0	-0.034	0.057	14.714	0.007	0.007	0.000	0.000	0.000	0.000
55	A	30	ALA	0	0.085	-0.109	15.714	0.034	0.034	0.000	0.000	0.000	0.000
56	A	30	ALA	0	-0.052	0.126	17.794	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	31	PRO	0	0.043	-0.065	18.784	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	32	ALA	0	0.122	0.054	21.864	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	32	ALA	0	-0.074	0.118	22.511	0.002	0.002	0.000	0.000	0.000	0.000
60	A	33	GLU	0	0.060	-0.188	23.093	0.010	0.010	0.000	0.000	0.000	0.000
61	A	33	GLU	-1	-0.991	-0.826	25.175	-0.139	-0.139	0.000	0.000	0.000	0.000
62	A	34	ALA	0	0.120	-0.081	23.842	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	34	ALA	0	-0.082	0.098	27.399	0.003	0.003	0.000	0.000	0.000	0.000
64	A	35	SER	0	0.024	-0.081	24.834	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	35	SER	0	0.006	0.067	25.607	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	36	SER	0	0.011	-0.094	21.091	0.006	0.006	0.000	0.000	0.000	0.000
67	A	36	SER	0	-0.035	0.065	20.006	0.004	0.004	0.000	0.000	0.000	0.000
68	A	37	LEU	0	0.096	-0.088	19.850	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	37	LEU	0	-0.090	0.092	21.790	0.002	0.002	0.000	0.000	0.000	0.000
70	A	38	LEU	0	-0.020	-0.136	20.486	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	38	LEU	0	-0.072	0.097	22.877	0.007	0.007	0.000	0.000	0.000	0.000
72	A	39	GLU	0	0.046	-0.098	18.576	0.008	0.008	0.000	0.000	0.000	0.000
73	A	39	GLU	-1	-0.989	-0.844	17.234	-0.254	-0.254	0.000	0.000	0.000	0.000
74	A	40	ALA	0	0.121	-0.067	15.823	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	40	ALA	0	-0.112	0.088	16.358	0.001	0.001	0.000	0.000	0.000	0.000
76	A	41	GLY	0	-0.028	-0.132	14.410	-0.065	-0.065	0.000	0.000	0.000	0.000
77	A	42	ASN	0	0.032	0.060	12.392	0.009	0.009	0.000	0.000	0.000	0.000
78	A	42	ASN	0	-0.158	0.014	11.377	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	43	ALA	0	0.238	-0.049	9.991	-0.156	-0.156	0.000	0.000	0.000	0.000
80	A	43	ALA	0	-0.101	0.092	11.176	0.035	0.035	0.000	0.000	0.000	0.000
81	A	44	ASP	0	0.033	-0.132	8.144	0.327	0.327	0.000	0.000	0.000	0.000
82	A	44	ASP	-1	-0.916	-0.827	6.358	-3.285	-3.285	0.000	0.000	0.000	0.000
83	A	45	ALA	0	0.078	-0.100	9.531	0.132	0.132	0.000	0.000	0.000	0.000
84	A	45	ALA	0	-0.065	0.104	10.458	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	46	VAL	0	0.012	-0.117	11.661	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	46	VAL	0	-0.063	0.091	14.720	0.022	0.022	0.000	0.000	0.000	0.000
87	A	47	LEU	0	0.042	-0.100	14.078	0.014	0.014	0.000	0.000	0.000	0.000
88	A	47	LEU	0	-0.073	0.088	11.215	0.009	0.009	0.000	0.000	0.000	0.000
89	A	48	VAL	0	0.091	-0.097	15.136	0.033	0.033	0.000	0.000	0.000	0.000
90	A	48	VAL	0	-0.049	0.110	18.798	0.007	0.007	0.000	0.000	0.000	0.000
91	A	49	ASP	0	0.068	-0.111	18.783	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	49	ASP	-1	-0.849	-0.753	19.224	-0.207	-0.207	0.000	0.000	0.000	0.000
93	A	50	ALA	0	0.090	-0.081	20.222	0.026	0.026	0.000	0.000	0.000	0.000
94	A	50	ALA	0	-0.129	0.082	22.918	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	51	ARG	0	0.065	-0.119	22.978	0.006	0.006	0.000	0.000	0.000	0.000
96	A	51	ARG	1	0.688	0.972	20.477	0.173	0.173	0.000	0.000	0.000	0.000
97	A	52	ASN	0	0.005	-0.082	24.307	0.011	0.011	0.000	0.000	0.000	0.000
98	A	52	ASN	0	-0.088	0.050	25.433	0.006	0.006	0.000	0.000	0.000	0.000
99	A	53	ASP	0	0.127	-0.082	26.722	0.011	0.011	0.000	0.000	0.000	0.000
100	A	53	ASP	-1	-0.892	-0.769	27.713	-0.148	-0.148	0.000	0.000	0.000	0.000
101	A	54	LEU	0	0.130	-0.111	27.037	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	54	LEU	0	-0.060	0.114	26.504	0.001	0.001	0.000	0.000	0.000	0.000
103	A	55	SER	0	0.035	-0.068	27.987	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	55	SER	0	-0.053	0.056	31.619	0.001	0.001	0.000	0.000	0.000	0.000
105	A	56	SER	0	-0.018	-0.112	28.431	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	56	SER	0	-0.019	0.075	27.907	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	57	GLY	0	0.052	-0.061	24.437	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	58	ARG	0	0.144	0.025	24.455	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	58	ARG	1	0.785	1.016	27.188	0.190	0.190	0.000	0.000	0.000	0.000
110	A	59	GLY	0	-0.062	-0.149	26.538	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	60	LEU	0	0.075	-0.023	23.743	0.003	0.003	0.000	0.000	0.000	0.000
112	A	60	LEU	0	-0.072	0.119	22.608	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	61	CYS	0	0.108	-0.110	22.078	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	61	CYS	0	-0.111	0.104	22.212	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	62	ARG	0	0.112	-0.063	23.100	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	62	ARG	1	0.724	0.997	27.354	0.218	0.218	0.000	0.000	0.000	0.000
117	A	63	LEU	0	0.028	-0.090	25.569	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	63	LEU	0	-0.087	0.087	25.025	0.004	0.004	0.000	0.000	0.000	0.000
119	A	64	LEU	0	0.019	-0.129	20.777	0.015	0.015	0.000	0.000	0.000	0.000
120	A	64	LEU	0	-0.034	0.115	18.850	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	65	SER	0	0.097	-0.058	21.227	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	65	SER	0	-0.004	0.102	22.178	0.013	0.013	0.000	0.000	0.000	0.000
123	A	66	SER	0	0.040	-0.043	22.808	0.013	0.013	0.000	0.000	0.000	0.000
124	A	66	SER	0	-0.160	-0.008	25.287	0.009	0.009	0.000	0.000	0.000	0.000
125	A	67	THR	0	-0.191	-0.201	24.617	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	67	THR	0	0.029	0.040	28.063	0.004	0.004	0.000	0.000	0.000	0.000
127	A	68	GLY	0	0.100	0.012	24.549	0.008	0.008	0.000	0.000	0.000	0.000
128	A	69	ARG	0	0.029	-0.016	20.791	0.001	0.001	0.000	0.000	0.000	0.000
129	A	69	ARG	1	0.812	1.060	18.995	0.404	0.404	0.000	0.000	0.000	0.000
130	A	70	SER	0	0.057	-0.072	18.447	0.019	0.019	0.000	0.000	0.000	0.000
131	A	70	SER	0	-0.023	0.065	17.679	0.010	0.010	0.000	0.000	0.000	0.000
132	A	71	ILE	0	0.044	-0.093	14.856	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	71	ILE	0	-0.102	0.098	13.199	0.033	0.033	0.000	0.000	0.000	0.000
134	A	72	PRO	0	0.010	-0.085	13.163	0.075	0.075	0.000	0.000	0.000	0.000
135	A	73	VAL	0	0.078	-0.020	15.047	-0.092	-0.092	0.000	0.000	0.000	0.000
136	A	73	VAL	0	-0.084	0.110	18.607	0.015	0.015	0.000	0.000	0.000	0.000
137	A	74	LEU	0	0.018	-0.140	15.319	0.035	0.035	0.000	0.000	0.000	0.000
138	A	74	LEU	0	-0.037	0.143	13.314	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	75	ALA	0	0.118	-0.067	16.743	0.001	0.001	0.000	0.000	0.000	0.000
140	A	75	ALA	0	-0.056	0.097	20.736	0.011	0.011	0.000	0.000	0.000	0.000
141	A	76	VAL	0	0.056	-0.131	18.227	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	76	VAL	0	-0.094	0.104	16.232	0.000	0.000	0.000	0.000	0.000	0.000
143	A	77	VAL	0	0.059	-0.088	19.047	0.025	0.025	0.000	0.000	0.000	0.000
144	A	77	VAL	0	-0.085	0.118	22.476	0.001	0.001	0.000	0.000	0.000	0.000
145	A	78	SER	0	0.106	-0.067	22.312	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	78	SER	0	-0.020	0.069	25.362	0.004	0.004	0.000	0.000	0.000	0.000
147	A	79	GLU	0	0.147	-0.130	24.837	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	79	GLU	-1	-1.021	-0.823	26.390	-0.130	-0.130	0.000	0.000	0.000	0.000
149	A	80	GLY	0	-0.067	-0.141	26.749	0.000	0.000	0.000	0.000	0.000	0.000
150	A	81	GLY	0	0.006	-0.009	27.771	0.009	0.009	0.000	0.000	0.000	0.000
151	A	82	LEU	0	0.069	-0.025	26.376	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	82	LEU	0	-0.037	0.125	23.865	0.000	0.000	0.000	0.000	0.000	0.000
153	A	83	VAL	0	0.057	-0.082	27.272	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	83	VAL	0	-0.091	0.090	31.552	0.002	0.002	0.000	0.000	0.000	0.000
155	A	84	ALA	0	0.086	-0.092	29.761	0.005	0.005	0.000	0.000	0.000	0.000
156	A	84	ALA	0	-0.082	0.091	29.323	0.001	0.001	0.000	0.000	0.000	0.000
157	A	85	VAL	0	0.042	-0.139	26.237	0.004	0.004	0.000	0.000	0.000	0.000
158	A	85	VAL	0	-0.059	0.134	24.388	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	86	SER	0	0.001	-0.072	27.516	0.004	0.004	0.000	0.000	0.000	0.000
160	A	86	SER	0	-0.071	0.036	30.322	0.006	0.006	0.000	0.000	0.000	0.000
161	A	87	ALA	0	0.211	-0.075	27.385	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	87	ALA	0	-0.081	0.103	29.220	0.003	0.003	0.000	0.000	0.000	0.000
163	A	88	ASP	0	-0.004	-0.091	27.885	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	88	ASP	-1	-0.872	-0.797	30.749	-0.199	-0.199	0.000	0.000	0.000	0.000
165	A	89	TRP	0	0.025	-0.140	25.780	0.013	0.013	0.000	0.000	0.000	0.000
166	A	89	TRP	0	-0.072	0.111	24.075	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	90	GLY	0	-0.026	-0.097	24.839	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	91	LEU	0	0.053	-0.011	21.100	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	91	LEU	0	-0.099	0.093	20.233	0.012	0.012	0.000	0.000	0.000	0.000
170	A	92	ASP	0	0.060	-0.107	17.996	0.053	0.053	0.000	0.000	0.000	0.000
171	A	92	ASP	-1	-0.901	-0.803	17.282	-0.583	-0.583	0.000	0.000	0.000	0.000
172	A	93	GLU	0	0.029	-0.123	17.055	0.007	0.007	0.000	0.000	0.000	0.000
173	A	93	GLU	-1	-0.867	-0.794	15.978	-0.507	-0.507	0.000	0.000	0.000	0.000
174	A	94	ILE	0	0.083	-0.128	18.446	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	94	ILE	0	-0.083	0.100	20.934	0.011	0.011	0.000	0.000	0.000	0.000
176	A	95	LEU	0	0.052	-0.100	16.627	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	95	LEU	0	-0.057	0.111	13.406	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	96	LEU	0	0.099	-0.096	18.050	0.014	0.014	0.000	0.000	0.000	0.000
179	A	96	LEU	0	-0.044	0.129	20.670	0.005	0.005	0.000	0.000	0.000	0.000
180	A	97	LEU	0	0.160	-0.032	18.512	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	97	LEU	0	-0.063	0.105	20.462	0.005	0.005	0.000	0.000	0.000	0.000
182	A	98	SER	0	0.003	-0.089	18.799	0.006	0.006	0.000	0.000	0.000	0.000
183	A	98	SER	0	-0.039	0.053	21.859	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	99	THR	0	-0.034	-0.122	17.195	0.043	0.043	0.000	0.000	0.000	0.000
185	A	99	THR	0	-0.082	0.057	16.043	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	100	GLY	0	0.023	-0.061	16.410	0.011	0.011	0.000	0.000	0.000	0.000
187	A	101	PRO	0	0.083	0.006	11.840	-0.068	-0.068	0.000	0.000	0.000	0.000
188	A	102	ALA	0	0.112	0.019	11.860	-0.117	-0.117	0.000	0.000	0.000	0.000
189	A	102	ALA	0	-0.090	0.091	15.107	0.015	0.015	0.000	0.000	0.000	0.000
190	A	103	GLU	0	0.059	-0.123	13.389	-0.084	-0.084	0.000	0.000	0.000	0.000
191	A	103	GLU	-1	-0.929	-0.801	16.373	-0.310	-0.310	0.000	0.000	0.000	0.000
192	A	104	ILE	0	0.102	-0.088	11.943	-0.058	-0.058	0.000	0.000	0.000	0.000
193	A	104	ILE	0	-0.082	0.096	9.909	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	105	ASP	0	0.109	-0.076	8.973	-0.205	-0.205	0.000	0.000	0.000	0.000
195	A	105	ASP	-1	-0.870	-0.790	7.113	-1.390	-1.390	0.000	0.000	0.000	0.000
196	A	106	ALA	0	0.068	-0.122	9.561	-0.295	-0.295	0.000	0.000	0.000	0.000
197	A	106	ALA	0	-0.099	0.087	13.448	0.034	0.034	0.000	0.000	0.000	0.000
198	A	107	ARG	0	-0.015	-0.126	12.175	-0.049	-0.049	0.000	0.000	0.000	0.000
199	A	107	ARG	1	0.776	0.957	13.942	0.467	0.467	0.000	0.000	0.000	0.000
200	A	108	LEU	0	0.056	-0.077	9.266	0.132	0.132	0.000	0.000	0.000	0.000
201	A	108	LEU	0	-0.057	0.103	7.644	-0.056	-0.056	0.000	0.000	0.000	0.000
202	A	109	ARG	0	0.137	-0.073	8.729	-0.223	-0.223	0.000	0.000	0.000	0.000
203	A	109	ARG	1	0.721	0.979	7.566	1.119	1.119	0.000	0.000	0.000	0.000
204	A	110	LEU	0	0.029	-0.125	9.507	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	110	LEU	0	-0.115	0.082	13.666	0.032	0.032	0.000	0.000	0.000	0.000
206	A	111	VAL	0	0.045	-0.082	12.528	0.080	0.080	0.000	0.000	0.000	0.000
207	A	111	VAL	0	-0.090	0.114	11.900	0.008	0.008	0.000	0.000	0.000	0.000
208	A	112	VAL	0	-0.014	-0.118	9.995	0.182	0.182	0.000	0.000	0.000	0.000
209	A	112	VAL	0	-0.078	0.104	8.624	-0.050	-0.050	0.000	0.000	0.000	0.000
210	A	113	GLY	0	-0.006	-0.120	11.197	0.232	0.232	0.000	0.000	0.000	0.000

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