FMO DATABASE

FMODB ID: KK3Z3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-811710.947003
FMO2-HF: Nuclear repulsion	771126.139764
FMO2-HF: Total energy	-40584.807239
FMO2-MP2: Total energy	-40704.046714

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.
-4.692	0.312	0.591	-2.499	-3.098	-0.007

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 : 0.130 / q_NPA : 0.052

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	-0.086	0.063	4.284	-0.160	0.103	-0.001	-0.094	-0.169	0.000
5	A	3	GLU	0	0.145	-0.083	3.851	1.706	3.274	-0.012	-0.840	-0.716	0.001
6	A	3	GLU	-1	-0.997	-0.841	6.980	0.775	0.775	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.020	-0.139	6.688	-0.527	-0.527	0.000	0.000	0.000	0.000
8	A	4	LEU	0	-0.084	0.113	6.720	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	5	LEU	0	0.149	-0.090	9.048	0.265	0.265	0.000	0.000	0.000	0.000
10	A	5	LEU	0	-0.118	0.109	13.297	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	6	LEU	0	0.126	-0.107	12.714	-0.122	-0.122	0.000	0.000	0.000	0.000
12	A	6	LEU	0	-0.158	0.098	13.352	0.005	0.005	0.000	0.000	0.000	0.000
13	A	7	LEU	0	0.049	-0.127	14.723	0.062	0.062	0.000	0.000	0.000	0.000
14	A	7	LEU	0	-0.094	0.122	17.539	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	8	THR	0	0.089	-0.097	18.439	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	8	THR	0	-0.054	0.058	18.021	0.007	0.007	0.000	0.000	0.000	0.000
17	A	9	SER	0	-0.011	-0.063	20.378	0.022	0.022	0.000	0.000	0.000	0.000
18	A	9	SER	0	-0.027	0.071	24.863	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	10	GLU	0	0.047	-0.119	21.259	0.002	0.002	0.000	0.000	0.000	0.000
20	A	10	GLU	-1	-0.999	-0.865	20.392	0.091	0.091	0.000	0.000	0.000	0.000
21	A	11	LEU	0	0.106	-0.092	20.828	0.012	0.012	0.000	0.000	0.000	0.000
22	A	11	LEU	0	-0.109	0.093	22.117	0.001	0.001	0.000	0.000	0.000	0.000
23	A	12	TYR	0	0.001	-0.123	17.636	0.041	0.041	0.000	0.000	0.000	0.000
24	A	12	TYR	0	-0.090	0.095	17.539	0.005	0.005	0.000	0.000	0.000	0.000
25	A	13	PRO	0	0.100	-0.085	13.147	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	14	ASP	0	0.065	-0.007	15.565	-0.065	-0.065	0.000	0.000	0.000	0.000
27	A	14	ASP	-1	-0.923	-0.833	15.541	0.315	0.315	0.000	0.000	0.000	0.000
28	A	15	PRO	0	-0.052	-0.128	16.639	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	16	VAL	0	0.012	-0.022	17.794	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	16	VAL	0	-0.069	0.103	16.768	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	17	LEU	0	0.076	-0.137	14.657	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	17	LEU	0	-0.115	0.120	13.021	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	18	PRO	0	0.045	-0.076	14.296	0.019	0.019	0.000	0.000	0.000	0.000
34	A	19	ALA	0	0.138	0.014	14.095	0.065	0.065	0.000	0.000	0.000	0.000
35	A	19	ALA	0	-0.075	0.102	13.894	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	20	LEU	0	0.057	-0.169	10.380	-0.057	-0.057	0.000	0.000	0.000	0.000
37	A	20	LEU	0	-0.116	0.126	8.208	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	21	SER	0	0.046	-0.040	8.980	0.030	0.030	0.000	0.000	0.000	0.000
39	A	21	SER	0	-0.011	0.075	12.165	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	22	LEU	0	0.024	-0.123	9.850	0.179	0.179	0.000	0.000	0.000	0.000
41	A	22	LEU	0	-0.116	0.085	11.838	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	23	LEU	0	0.005	-0.108	7.181	0.004	0.004	0.000	0.000	0.000	0.000
43	A	23	LEU	0	-0.080	0.083	6.330	-0.074	-0.074	0.000	0.000	0.000	0.000
44	A	24	PRO	0	-0.017	-0.111	3.052	-0.539	0.034	0.072	-0.240	-0.405	0.001
45	A	25	HIS	0	0.031	0.015	2.546	1.732	2.745	0.348	-0.639	-0.722	0.000
46	A	25	HIS	0	-0.051	0.092	3.108	-3.021	-1.511	0.178	-0.773	-0.916	-0.009
47	A	26	THR	0	0.083	-0.065	3.459	-0.251	-0.204	0.007	0.094	-0.148	0.000
48	A	26	THR	0	-0.043	0.092	4.796	-0.806	-0.776	-0.001	-0.007	-0.022	0.000
49	A	27	VAL	0	0.034	-0.123	6.122	-0.472	-0.472	0.000	0.000	0.000	0.000
50	A	27	VAL	0	-0.070	0.105	8.261	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	28	ARG	0	0.100	-0.104	9.390	0.089	0.089	0.000	0.000	0.000	0.000
52	A	28	ARG	1	0.786	1.037	11.153	-0.451	-0.451	0.000	0.000	0.000	0.000
53	A	29	THR	0	0.020	-0.057	12.545	-0.099	-0.099	0.000	0.000	0.000	0.000
54	A	29	THR	0	-0.029	0.053	14.806	0.012	0.012	0.000	0.000	0.000	0.000
55	A	30	ALA	0	0.083	-0.111	15.799	0.038	0.038	0.000	0.000	0.000	0.000
56	A	30	ALA	0	-0.051	0.126	18.090	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	31	PRO	0	0.050	-0.056	18.917	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	32	ALA	0	0.117	0.045	21.899	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	32	ALA	0	-0.067	0.132	22.606	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	33	GLU	0	0.078	-0.182	23.126	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	33	GLU	-1	-1.003	-0.817	25.332	0.076	0.076	0.000	0.000	0.000	0.000
62	A	34	ALA	0	0.136	-0.110	23.880	0.001	0.001	0.000	0.000	0.000	0.000
63	A	34	ALA	0	-0.087	0.117	27.411	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	35	SER	0	0.015	-0.074	24.920	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	35	SER	0	-0.012	0.069	25.979	0.002	0.002	0.000	0.000	0.000	0.000
66	A	36	SER	0	0.007	-0.100	21.191	0.011	0.011	0.000	0.000	0.000	0.000
67	A	36	SER	0	-0.025	0.045	20.107	0.008	0.008	0.000	0.000	0.000	0.000
68	A	37	LEU	0	0.109	-0.097	20.072	0.014	0.014	0.000	0.000	0.000	0.000
69	A	37	LEU	0	-0.111	0.105	21.905	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	38	LEU	0	0.031	-0.162	20.652	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	38	LEU	0	-0.092	0.130	23.339	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	39	GLU	0	0.076	-0.131	19.032	0.002	0.002	0.000	0.000	0.000	0.000
73	A	39	GLU	-1	-1.036	-0.837	18.085	0.244	0.244	0.000	0.000	0.000	0.000
74	A	40	ALA	0	0.163	-0.142	16.078	0.065	0.065	0.000	0.000	0.000	0.000
75	A	40	ALA	0	-0.155	0.168	16.283	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	41	GLY	0	-0.047	-0.134	14.617	0.024	0.024	0.000	0.000	0.000	0.000
77	A	42	ASN	0	0.018	-0.001	12.284	-0.075	-0.075	0.000	0.000	0.000	0.000
78	A	42	ASN	0	-0.162	0.048	11.218	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	43	ALA	0	0.287	-0.011	10.001	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	43	ALA	0	-0.122	0.084	11.208	0.011	0.011	0.000	0.000	0.000	0.000
81	A	44	ASP	0	0.044	-0.115	8.133	0.141	0.141	0.000	0.000	0.000	0.000
82	A	44	ASP	-1	-0.953	-0.834	6.379	-1.733	-1.733	0.000	0.000	0.000	0.000
83	A	45	ALA	0	0.094	-0.124	9.531	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	45	ALA	0	-0.061	0.112	10.489	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	46	VAL	0	0.020	-0.113	11.699	0.109	0.109	0.000	0.000	0.000	0.000
86	A	46	VAL	0	-0.070	0.089	14.778	0.015	0.015	0.000	0.000	0.000	0.000
87	A	47	LEU	0	0.026	-0.118	14.122	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	47	LEU	0	-0.064	0.095	11.536	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	48	VAL	0	0.107	-0.102	15.165	0.069	0.069	0.000	0.000	0.000	0.000
90	A	48	VAL	0	-0.055	0.117	18.814	0.003	0.003	0.000	0.000	0.000	0.000
91	A	49	ASP	0	0.077	-0.102	18.812	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	49	ASP	-1	-0.866	-0.773	19.210	0.005	0.005	0.000	0.000	0.000	0.000
93	A	50	ALA	0	0.075	-0.103	20.247	0.021	0.021	0.000	0.000	0.000	0.000
94	A	50	ALA	0	-0.114	0.090	22.997	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	51	ARG	0	0.066	-0.130	22.971	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	51	ARG	1	0.768	1.033	20.545	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	52	ASN	0	0.009	-0.088	24.325	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	52	ASN	0	-0.099	0.065	25.583	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	53	ASP	0	0.132	-0.102	26.742	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	53	ASP	-1	-0.926	-0.810	27.643	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	54	LEU	0	0.145	-0.102	27.063	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	54	LEU	0	-0.082	0.122	26.414	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	55	SER	0	0.037	-0.073	28.015	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	55	SER	0	-0.066	0.062	31.717	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	56	SER	0	-0.012	-0.108	28.462	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	56	SER	0	0.011	0.115	27.953	0.004	0.004	0.000	0.000	0.000	0.000
107	A	57	GLY	0	0.045	-0.067	24.466	0.000	0.000	0.000	0.000	0.000	0.000
108	A	58	ARG	0	0.116	0.013	24.486	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	58	ARG	1	0.794	1.007	27.113	0.089	0.089	0.000	0.000	0.000	0.000
110	A	59	GLY	0	-0.063	-0.153	26.568	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	60	LEU	0	0.091	-0.034	23.793	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	60	LEU	0	-0.093	0.130	22.343	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	61	CYS	0	0.064	-0.131	22.117	0.000	0.000	0.000	0.000	0.000	0.000
114	A	61	CYS	0	-0.074	0.125	22.065	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	62	ARG	0	0.121	-0.057	23.133	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	62	ARG	1	0.760	1.008	27.422	0.103	0.103	0.000	0.000	0.000	0.000
117	A	63	LEU	0	0.024	-0.108	25.607	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	63	LEU	0	-0.079	0.100	25.141	0.004	0.004	0.000	0.000	0.000	0.000
119	A	64	LEU	0	0.020	-0.158	20.794	0.011	0.011	0.000	0.000	0.000	0.000
120	A	64	LEU	0	-0.063	0.122	18.821	0.001	0.001	0.000	0.000	0.000	0.000
121	A	65	SER	0	0.099	-0.072	21.227	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	65	SER	0	-0.003	0.110	22.206	0.003	0.003	0.000	0.000	0.000	0.000
123	A	66	SER	0	0.038	-0.084	22.808	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	66	SER	0	-0.104	0.024	25.128	0.006	0.006	0.000	0.000	0.000	0.000
125	A	67	THR	0	0.032	-0.205	24.617	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	67	THR	0	0.109	0.070	27.710	0.002	0.002	0.000	0.000	0.000	0.000
127	A	68	GLY	0	-0.230	0.024	24.548	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	69	ARG	0	0.020	-0.020	20.790	0.015	0.015	0.000	0.000	0.000	0.000
129	A	69	ARG	1	0.822	1.074	19.090	0.090	0.090	0.000	0.000	0.000	0.000
130	A	70	SER	0	0.047	-0.052	18.444	0.001	0.001	0.000	0.000	0.000	0.000
131	A	70	SER	0	-0.048	0.043	17.538	0.013	0.013	0.000	0.000	0.000	0.000
132	A	71	ILE	0	0.078	-0.086	14.870	-0.069	-0.069	0.000	0.000	0.000	0.000
133	A	71	ILE	0	-0.098	0.096	13.126	0.021	0.021	0.000	0.000	0.000	0.000
134	A	72	PRO	0	0.013	-0.079	12.933	0.062	0.062	0.000	0.000	0.000	0.000
135	A	73	VAL	0	0.080	-0.016	15.081	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	73	VAL	0	-0.085	0.116	18.457	0.015	0.015	0.000	0.000	0.000	0.000
137	A	74	LEU	0	0.011	-0.161	15.407	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	74	LEU	0	-0.032	0.153	13.294	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	75	ALA	0	0.134	-0.067	16.769	0.042	0.042	0.000	0.000	0.000	0.000
140	A	75	ALA	0	-0.055	0.093	20.766	0.005	0.005	0.000	0.000	0.000	0.000
141	A	76	VAL	0	0.065	-0.118	18.179	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	76	VAL	0	-0.106	0.105	16.128	0.002	0.002	0.000	0.000	0.000	0.000
143	A	77	VAL	0	0.028	-0.108	19.065	0.034	0.034	0.000	0.000	0.000	0.000
144	A	77	VAL	0	-0.069	0.126	22.439	0.000	0.000	0.000	0.000	0.000	0.000
145	A	78	SER	0	0.089	-0.087	22.324	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	78	SER	0	-0.025	0.074	25.734	0.000	0.000	0.000	0.000	0.000	0.000
147	A	79	GLU	0	0.207	-0.116	24.848	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	79	GLU	-1	-1.019	-0.815	26.363	-0.114	-0.114	0.000	0.000	0.000	0.000
149	A	80	GLY	0	-0.082	-0.140	26.757	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	81	GLY	0	-0.006	-0.016	27.788	0.010	0.010	0.000	0.000	0.000	0.000
151	A	82	LEU	0	0.091	-0.010	26.411	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	82	LEU	0	-0.056	0.127	23.789	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	83	VAL	0	0.032	-0.092	27.286	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	83	VAL	0	-0.076	0.087	31.891	0.002	0.002	0.000	0.000	0.000	0.000
155	A	84	ALA	0	0.117	-0.114	29.769	0.000	0.000	0.000	0.000	0.000	0.000
156	A	84	ALA	0	-0.087	0.112	29.322	0.002	0.002	0.000	0.000	0.000	0.000
157	A	85	VAL	0	0.025	-0.126	26.257	0.009	0.009	0.000	0.000	0.000	0.000
158	A	85	VAL	0	-0.072	0.128	24.536	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	86	SER	0	0.010	-0.090	27.536	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	86	SER	0	-0.102	0.009	30.325	0.005	0.005	0.000	0.000	0.000	0.000
161	A	87	ALA	0	0.227	-0.083	27.409	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	87	ALA	0	-0.088	0.116	29.203	0.001	0.001	0.000	0.000	0.000	0.000
163	A	88	ASP	0	0.013	-0.094	27.916	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	88	ASP	-1	-0.858	-0.757	30.813	-0.113	-0.113	0.000	0.000	0.000	0.000
165	A	89	TRP	0	-0.005	-0.168	25.782	0.017	0.017	0.000	0.000	0.000	0.000
166	A	89	TRP	0	-0.051	0.134	24.058	0.000	0.000	0.000	0.000	0.000	0.000
167	A	90	GLY	0	-0.051	-0.097	24.869	0.005	0.005	0.000	0.000	0.000	0.000
168	A	91	LEU	0	0.032	-0.041	21.129	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	91	LEU	0	-0.087	0.104	20.337	0.011	0.011	0.000	0.000	0.000	0.000
170	A	92	ASP	0	0.091	-0.084	18.049	0.030	0.030	0.000	0.000	0.000	0.000
171	A	92	ASP	-1	-0.919	-0.802	17.350	-0.401	-0.401	0.000	0.000	0.000	0.000
172	A	93	GLU	0	0.029	-0.153	17.066	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	93	GLU	-1	-0.865	-0.779	15.833	-0.489	-0.489	0.000	0.000	0.000	0.000
174	A	94	ILE	0	0.049	-0.144	18.466	0.028	0.028	0.000	0.000	0.000	0.000
175	A	94	ILE	0	-0.102	0.110	20.931	0.010	0.010	0.000	0.000	0.000	0.000
176	A	95	LEU	0	0.075	-0.108	16.645	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	95	LEU	0	-0.063	0.124	13.505	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	96	LEU	0	0.103	-0.134	18.062	0.034	0.034	0.000	0.000	0.000	0.000
179	A	96	LEU	0	-0.054	0.149	20.656	0.002	0.002	0.000	0.000	0.000	0.000
180	A	97	LEU	0	0.160	-0.046	18.518	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	97	LEU	0	-0.073	0.101	20.456	0.004	0.004	0.000	0.000	0.000	0.000
182	A	98	SER	0	0.001	-0.104	18.801	0.014	0.014	0.000	0.000	0.000	0.000
183	A	98	SER	0	-0.041	0.066	21.831	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	99	THR	0	-0.013	-0.108	17.246	0.015	0.015	0.000	0.000	0.000	0.000
185	A	99	THR	0	-0.084	0.087	15.845	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	100	GLY	0	0.026	-0.070	16.405	0.020	0.020	0.000	0.000	0.000	0.000
187	A	101	PRO	0	0.091	0.011	11.963	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	102	ALA	0	0.136	0.002	11.845	-0.146	-0.146	0.000	0.000	0.000	0.000
189	A	102	ALA	0	-0.096	0.105	15.084	0.017	0.017	0.000	0.000	0.000	0.000
190	A	103	GLU	0	0.052	-0.123	13.471	-0.125	-0.125	0.000	0.000	0.000	0.000
191	A	103	GLU	-1	-0.931	-0.794	16.317	-0.349	-0.349	0.000	0.000	0.000	0.000
192	A	104	ILE	0	0.090	-0.094	11.897	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	104	ILE	0	-0.067	0.097	10.094	0.006	0.006	0.000	0.000	0.000	0.000
194	A	105	ASP	0	0.106	-0.095	8.925	-0.096	-0.096	0.000	0.000	0.000	0.000
195	A	105	ASP	-1	-0.953	-0.842	7.377	-2.105	-2.105	0.000	0.000	0.000	0.000
196	A	106	ALA	0	0.057	-0.124	9.624	-0.318	-0.318	0.000	0.000	0.000	0.000
197	A	106	ALA	0	-0.099	0.094	13.526	0.034	0.034	0.000	0.000	0.000	0.000
198	A	107	ARG	0	0.018	-0.117	12.234	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	107	ARG	1	0.760	0.985	13.984	0.473	0.473	0.000	0.000	0.000	0.000
200	A	108	LEU	0	0.070	-0.111	9.342	0.148	0.148	0.000	0.000	0.000	0.000
201	A	108	LEU	0	-0.071	0.114	7.617	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	109	ARG	0	0.121	-0.090	8.725	-0.155	-0.155	0.000	0.000	0.000	0.000
203	A	109	ARG	1	0.801	1.036	7.607	1.476	1.476	0.000	0.000	0.000	0.000
204	A	110	LEU	0	0.011	-0.129	9.531	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	110	LEU	0	-0.123	0.086	13.869	0.026	0.026	0.000	0.000	0.000	0.000
206	A	111	VAL	0	0.057	-0.086	12.571	0.070	0.070	0.000	0.000	0.000	0.000
207	A	111	VAL	0	-0.087	0.116	11.782	0.015	0.015	0.000	0.000	0.000	0.000
208	A	112	VAL	0	0.030	-0.134	9.941	0.205	0.205	0.000	0.000	0.000	0.000
209	A	112	VAL	0	-0.021	0.105	8.494	-0.047	-0.047	0.000	0.000	0.000	0.000
210	A	113	GLY	0	-0.085	-0.087	11.395	0.141	0.141	0.000	0.000	0.000	0.000

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