FMO DATABASE

FMODB ID: QK14Y

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	OptAll
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	-815781.198801
FMO2-HF: Nuclear repulsion	775193.858601
FMO2-HF: Total energy	-40587.3402
FMO2-MP2: Total energy	-40706.563783

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.
-13.255	-9.986	7.891	-4.185	-6.974	-0.016

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 : 0.145 / q_NPA : 0.043

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	-0.097	0.069	3.599	0.066	0.327	-0.002	0.016	-0.274	0.000
5	A	3	GLU	0	0.126	-0.074	3.862	-1.064	0.758	-0.015	-1.071	-0.736	0.003
6	A	3	GLU	-1	-0.915	-0.816	7.552	-0.873	-0.873	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.020	-0.117	6.986	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	4	LEU	0	-0.090	0.099	6.588	0.067	0.067	0.000	0.000	0.000	0.000
9	A	5	LEU	0	0.145	-0.071	9.099	0.146	0.146	0.000	0.000	0.000	0.000
10	A	5	LEU	0	-0.107	0.099	13.465	0.012	0.012	0.000	0.000	0.000	0.000
11	A	6	LEU	0	0.078	-0.110	12.797	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	6	LEU	0	-0.141	0.093	13.475	0.007	0.007	0.000	0.000	0.000	0.000
13	A	7	LEU	0	0.078	-0.103	14.945	0.046	0.046	0.000	0.000	0.000	0.000
14	A	7	LEU	0	-0.090	0.115	17.855	0.005	0.005	0.000	0.000	0.000	0.000
15	A	8	THR	0	0.084	-0.087	18.730	0.001	0.001	0.000	0.000	0.000	0.000
16	A	8	THR	0	-0.080	0.031	18.133	0.010	0.010	0.000	0.000	0.000	0.000
17	A	9	SER	0	-0.013	-0.077	20.496	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	9	SER	0	-0.025	0.066	24.829	0.000	0.000	0.000	0.000	0.000	0.000
19	A	10	GLU	0	0.051	-0.124	20.766	0.022	0.022	0.000	0.000	0.000	0.000
20	A	10	GLU	-1	-0.888	-0.796	19.832	-0.095	-0.095	0.000	0.000	0.000	0.000
21	A	11	LEU	0	0.033	-0.106	20.577	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	11	LEU	0	-0.089	0.088	21.938	0.005	0.005	0.000	0.000	0.000	0.000
23	A	12	TYR	0	0.012	-0.116	17.227	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	12	TYR	0	-0.067	0.100	17.093	0.009	0.009	0.000	0.000	0.000	0.000
25	A	13	PRO	0	0.109	-0.072	12.638	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	14	ASP	0	0.049	0.018	15.029	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	14	ASP	-1	-0.878	-0.803	14.721	0.065	0.065	0.000	0.000	0.000	0.000
28	A	15	PRO	0	-0.051	-0.139	16.237	0.008	0.008	0.000	0.000	0.000	0.000
29	A	16	VAL	0	0.048	-0.003	17.229	0.016	0.016	0.000	0.000	0.000	0.000
30	A	16	VAL	0	-0.071	0.103	16.265	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	17	LEU	0	0.048	-0.114	14.114	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	17	LEU	0	-0.067	0.106	12.725	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	18	PRO	0	0.046	-0.084	13.757	0.015	0.015	0.000	0.000	0.000	0.000
34	A	19	ALA	0	0.140	0.009	13.539	0.076	0.076	0.000	0.000	0.000	0.000
35	A	19	ALA	0	-0.090	0.096	13.489	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	20	LEU	0	0.070	-0.108	9.773	0.106	0.106	0.000	0.000	0.000	0.000
37	A	20	LEU	0	-0.095	0.094	7.568	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	21	SER	0	0.009	-0.089	8.531	0.077	0.077	0.000	0.000	0.000	0.000
39	A	21	SER	0	-0.035	0.046	11.890	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	22	LEU	0	0.005	-0.090	10.279	0.149	0.149	0.000	0.000	0.000	0.000
41	A	22	LEU	0	-0.096	0.075	11.315	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	23	LEU	0	0.014	-0.114	6.293	0.280	0.280	0.000	0.000	0.000	0.000
43	A	23	LEU	0	-0.070	0.088	5.416	-0.102	-0.102	0.000	0.000	0.000	0.000
44	A	24	PRO	0	-0.040	-0.122	2.598	-2.723	-1.131	0.964	-1.164	-1.392	0.012
45	A	25	HIS	0	0.033	0.017	2.481	-3.332	-1.470	1.957	-1.942	-1.877	-0.009
46	A	25	HIS	0	-0.072	0.068	2.226	-3.022	-5.066	4.934	-0.450	-2.440	-0.022
47	A	26	THR	0	0.069	-0.066	3.187	1.263	1.003	0.054	0.431	-0.225	0.000
48	A	26	THR	0	-0.060	0.065	4.251	0.280	0.316	-0.001	-0.005	-0.030	0.000
49	A	27	VAL	0	0.039	-0.107	5.801	-0.382	-0.382	0.000	0.000	0.000	0.000
50	A	27	VAL	0	-0.078	0.090	7.978	0.019	0.019	0.000	0.000	0.000	0.000
51	A	28	ARG	0	0.101	-0.098	9.356	0.194	0.194	0.000	0.000	0.000	0.000
52	A	28	ARG	1	0.705	0.974	10.788	0.616	0.616	0.000	0.000	0.000	0.000
53	A	29	THR	0	0.020	-0.070	12.455	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	29	THR	0	-0.032	0.059	14.708	0.003	0.003	0.000	0.000	0.000	0.000
55	A	30	ALA	0	0.091	-0.111	15.878	0.026	0.026	0.000	0.000	0.000	0.000
56	A	30	ALA	0	-0.050	0.124	18.190	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	31	PRO	0	0.043	-0.068	19.095	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	32	ALA	0	0.105	0.038	21.884	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	32	ALA	0	-0.067	0.122	22.956	0.004	0.004	0.000	0.000	0.000	0.000
60	A	33	GLU	0	0.055	-0.190	23.289	0.016	0.016	0.000	0.000	0.000	0.000
61	A	33	GLU	-1	-0.942	-0.791	24.983	-0.166	-0.166	0.000	0.000	0.000	0.000
62	A	34	ALA	0	0.106	-0.089	23.937	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	34	ALA	0	-0.077	0.098	27.597	0.004	0.004	0.000	0.000	0.000	0.000
64	A	35	SER	0	0.003	-0.079	25.461	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	35	SER	0	-0.039	0.039	25.682	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	36	SER	0	-0.023	-0.111	21.340	0.000	0.000	0.000	0.000	0.000	0.000
67	A	36	SER	0	-0.010	0.063	20.271	0.004	0.004	0.000	0.000	0.000	0.000
68	A	37	LEU	0	0.091	-0.104	20.286	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	37	LEU	0	-0.100	0.108	22.403	0.004	0.004	0.000	0.000	0.000	0.000
70	A	38	LEU	0	0.028	-0.109	21.059	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	38	LEU	0	-0.064	0.098	23.272	0.006	0.006	0.000	0.000	0.000	0.000
72	A	39	GLU	0	0.073	-0.081	18.947	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	39	GLU	-1	-0.957	-0.834	17.753	-0.349	-0.349	0.000	0.000	0.000	0.000
74	A	40	ALA	0	0.114	-0.089	16.277	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	40	ALA	0	-0.093	0.096	16.826	0.006	0.006	0.000	0.000	0.000	0.000
76	A	41	GLY	0	-0.039	-0.128	14.776	-0.093	-0.093	0.000	0.000	0.000	0.000
77	A	42	ASN	0	0.030	0.041	12.821	0.061	0.061	0.000	0.000	0.000	0.000
78	A	42	ASN	0	-0.124	0.028	12.069	0.016	0.016	0.000	0.000	0.000	0.000
79	A	43	ALA	0	0.190	-0.062	10.008	-0.211	-0.211	0.000	0.000	0.000	0.000
80	A	43	ALA	0	-0.110	0.096	11.062	0.037	0.037	0.000	0.000	0.000	0.000
81	A	44	ASP	0	0.048	-0.107	8.278	0.381	0.381	0.000	0.000	0.000	0.000
82	A	44	ASP	-1	-0.916	-0.836	6.629	-3.516	-3.516	0.000	0.000	0.000	0.000
83	A	45	ALA	0	0.103	-0.106	9.654	0.146	0.146	0.000	0.000	0.000	0.000
84	A	45	ALA	0	-0.075	0.100	10.467	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	46	VAL	0	-0.005	-0.120	11.715	-0.072	-0.072	0.000	0.000	0.000	0.000
86	A	46	VAL	0	-0.069	0.089	14.652	0.020	0.020	0.000	0.000	0.000	0.000
87	A	47	LEU	0	0.078	-0.093	13.704	0.040	0.040	0.000	0.000	0.000	0.000
88	A	47	LEU	0	-0.048	0.098	11.002	0.018	0.018	0.000	0.000	0.000	0.000
89	A	48	VAL	0	0.051	-0.104	14.875	0.019	0.019	0.000	0.000	0.000	0.000
90	A	48	VAL	0	-0.061	0.104	18.368	0.008	0.008	0.000	0.000	0.000	0.000
91	A	49	ASP	0	0.102	-0.079	18.595	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	49	ASP	-1	-0.845	-0.746	19.456	-0.186	-0.186	0.000	0.000	0.000	0.000
93	A	50	ALA	0	0.062	-0.101	20.302	0.026	0.026	0.000	0.000	0.000	0.000
94	A	50	ALA	0	-0.086	0.087	22.340	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	51	ARG	0	0.018	-0.127	22.449	0.008	0.008	0.000	0.000	0.000	0.000
96	A	51	ARG	1	0.683	0.956	19.700	0.145	0.145	0.000	0.000	0.000	0.000
97	A	52	ASN	0	0.034	-0.068	23.630	0.014	0.014	0.000	0.000	0.000	0.000
98	A	52	ASN	0	-0.084	0.058	24.626	0.008	0.008	0.000	0.000	0.000	0.000
99	A	53	ASP	0	0.102	-0.081	26.232	0.012	0.012	0.000	0.000	0.000	0.000
100	A	53	ASP	-1	-0.869	-0.772	27.421	-0.144	-0.144	0.000	0.000	0.000	0.000
101	A	54	LEU	0	0.132	-0.107	26.633	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	54	LEU	0	-0.057	0.114	26.104	0.001	0.001	0.000	0.000	0.000	0.000
103	A	55	SER	0	-0.009	-0.082	27.826	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	55	SER	0	-0.052	0.057	31.153	0.002	0.002	0.000	0.000	0.000	0.000
105	A	56	SER	0	0.000	-0.097	27.863	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	56	SER	0	-0.038	0.058	27.288	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	57	GLY	0	0.043	-0.074	23.980	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	58	ARG	0	0.140	0.028	24.113	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	58	ARG	1	0.797	1.024	27.268	0.180	0.180	0.000	0.000	0.000	0.000
110	A	59	GLY	0	-0.039	-0.134	26.296	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	60	LEU	0	0.094	-0.014	23.385	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	60	LEU	0	-0.081	0.113	22.407	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	61	CYS	0	0.111	-0.093	21.729	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	61	CYS	0	-0.127	0.095	21.840	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	62	ARG	0	0.123	-0.060	22.760	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	62	ARG	1	0.710	0.964	27.093	0.209	0.209	0.000	0.000	0.000	0.000
117	A	63	LEU	0	0.043	-0.084	25.331	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	63	LEU	0	-0.099	0.082	24.841	0.003	0.003	0.000	0.000	0.000	0.000
119	A	64	LEU	0	0.025	-0.117	20.501	0.011	0.011	0.000	0.000	0.000	0.000
120	A	64	LEU	0	-0.060	0.118	18.626	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	65	SER	0	0.114	-0.067	21.149	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	65	SER	0	-0.012	0.089	22.095	0.015	0.015	0.000	0.000	0.000	0.000
123	A	66	SER	0	0.029	-0.061	22.798	0.012	0.012	0.000	0.000	0.000	0.000
124	A	66	SER	0	-0.127	0.021	25.148	0.006	0.006	0.000	0.000	0.000	0.000
125	A	67	THR	0	-0.020	-0.093	24.762	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	67	THR	0	-0.040	0.033	28.776	0.003	0.003	0.000	0.000	0.000	0.000
127	A	68	GLY	0	-0.008	-0.091	25.201	0.011	0.011	0.000	0.000	0.000	0.000
128	A	69	ARG	0	0.038	0.003	21.173	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	69	ARG	1	0.781	1.022	19.081	0.439	0.439	0.000	0.000	0.000	0.000
130	A	70	SER	0	0.008	-0.079	18.835	0.030	0.030	0.000	0.000	0.000	0.000
131	A	70	SER	0	-0.001	0.066	18.299	0.010	0.010	0.000	0.000	0.000	0.000
132	A	71	ILE	0	0.063	-0.088	14.937	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	71	ILE	0	-0.106	0.110	13.313	0.034	0.034	0.000	0.000	0.000	0.000
134	A	72	PRO	0	-0.007	-0.098	12.915	0.078	0.078	0.000	0.000	0.000	0.000
135	A	73	VAL	0	0.088	-0.006	15.037	-0.083	-0.083	0.000	0.000	0.000	0.000
136	A	73	VAL	0	-0.103	0.112	18.576	0.013	0.013	0.000	0.000	0.000	0.000
137	A	74	LEU	0	0.045	-0.125	14.957	0.045	0.045	0.000	0.000	0.000	0.000
138	A	74	LEU	0	-0.092	0.120	13.024	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	75	ALA	0	0.173	-0.078	16.466	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	75	ALA	0	-0.067	0.093	20.667	0.009	0.009	0.000	0.000	0.000	0.000
141	A	76	VAL	0	0.012	-0.131	17.722	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	76	VAL	0	-0.083	0.103	15.735	0.000	0.000	0.000	0.000	0.000	0.000
143	A	77	VAL	0	0.066	-0.094	18.560	0.017	0.017	0.000	0.000	0.000	0.000
144	A	77	VAL	0	-0.070	0.114	21.566	0.000	0.000	0.000	0.000	0.000	0.000
145	A	78	SER	0	0.091	-0.084	21.848	0.004	0.004	0.000	0.000	0.000	0.000
146	A	78	SER	0	-0.038	0.071	24.956	0.003	0.003	0.000	0.000	0.000	0.000
147	A	79	GLU	0	0.082	-0.119	24.440	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	79	GLU	-1	-1.007	-0.831	25.598	-0.076	-0.076	0.000	0.000	0.000	0.000
149	A	80	GLY	0	-0.042	-0.140	26.171	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	81	GLY	0	0.012	-0.008	27.274	0.004	0.004	0.000	0.000	0.000	0.000
151	A	82	LEU	0	0.072	-0.022	26.008	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	82	LEU	0	-0.044	0.121	23.253	0.000	0.000	0.000	0.000	0.000	0.000
153	A	83	VAL	0	0.055	-0.086	26.877	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	83	VAL	0	-0.086	0.097	31.134	0.002	0.002	0.000	0.000	0.000	0.000
155	A	84	ALA	0	0.076	-0.102	29.312	0.005	0.005	0.000	0.000	0.000	0.000
156	A	84	ALA	0	-0.074	0.098	29.139	0.001	0.001	0.000	0.000	0.000	0.000
157	A	85	VAL	0	0.048	-0.133	25.806	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	85	VAL	0	-0.068	0.134	23.910	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	86	SER	0	0.017	-0.085	27.048	0.005	0.005	0.000	0.000	0.000	0.000
160	A	86	SER	0	-0.064	0.046	29.931	0.004	0.004	0.000	0.000	0.000	0.000
161	A	87	ALA	0	0.194	-0.074	26.802	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	87	ALA	0	-0.073	0.102	28.331	0.003	0.003	0.000	0.000	0.000	0.000
163	A	88	ASP	0	0.027	-0.073	27.189	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	88	ASP	-1	-0.850	-0.780	30.513	-0.184	-0.184	0.000	0.000	0.000	0.000
165	A	89	TRP	0	-0.002	-0.149	25.440	0.010	0.010	0.000	0.000	0.000	0.000
166	A	89	TRP	0	-0.061	0.101	23.490	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	90	GLY	0	-0.025	-0.081	24.567	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	91	LEU	0	0.042	-0.025	20.744	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	91	LEU	0	-0.088	0.094	19.736	0.011	0.011	0.000	0.000	0.000	0.000
170	A	92	ASP	0	0.062	-0.091	17.849	0.057	0.057	0.000	0.000	0.000	0.000
171	A	92	ASP	-1	-0.904	-0.821	17.082	-0.561	-0.561	0.000	0.000	0.000	0.000
172	A	93	GLU	0	0.043	-0.109	16.565	0.015	0.015	0.000	0.000	0.000	0.000
173	A	93	GLU	-1	-0.870	-0.793	15.666	-0.422	-0.422	0.000	0.000	0.000	0.000
174	A	94	ILE	0	0.039	-0.107	17.930	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	94	ILE	0	-0.074	0.083	19.981	0.012	0.012	0.000	0.000	0.000	0.000
176	A	95	LEU	0	0.081	-0.102	15.966	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	95	LEU	0	-0.053	0.103	12.706	0.000	0.000	0.000	0.000	0.000	0.000
178	A	96	LEU	0	0.113	-0.086	17.317	0.002	0.002	0.000	0.000	0.000	0.000
179	A	96	LEU	0	-0.060	0.123	19.902	0.005	0.005	0.000	0.000	0.000	0.000
180	A	97	LEU	0	0.157	-0.040	17.806	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	97	LEU	0	-0.075	0.099	20.097	0.003	0.003	0.000	0.000	0.000	0.000
182	A	98	SER	0	-0.013	-0.094	18.547	0.018	0.018	0.000	0.000	0.000	0.000
183	A	98	SER	0	-0.023	0.059	21.119	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	99	THR	0	-0.048	-0.120	16.237	0.045	0.045	0.000	0.000	0.000	0.000
185	A	99	THR	0	-0.069	0.063	15.111	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	100	GLY	0	0.046	-0.057	15.569	0.020	0.020	0.000	0.000	0.000	0.000
187	A	101	PRO	0	0.062	0.005	11.015	-0.067	-0.067	0.000	0.000	0.000	0.000
188	A	102	ALA	0	0.131	0.021	10.746	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	102	ALA	0	-0.087	0.092	13.731	0.009	0.009	0.000	0.000	0.000	0.000
190	A	103	GLU	0	0.055	-0.113	12.418	-0.067	-0.067	0.000	0.000	0.000	0.000
191	A	103	GLU	-1	-0.935	-0.806	15.399	-0.195	-0.195	0.000	0.000	0.000	0.000
192	A	104	ILE	0	0.100	-0.086	11.115	-0.087	-0.087	0.000	0.000	0.000	0.000
193	A	104	ILE	0	-0.096	0.093	9.180	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	105	ASP	0	0.133	-0.072	7.947	-0.271	-0.271	0.000	0.000	0.000	0.000
195	A	105	ASP	-1	-0.861	-0.777	6.365	-0.664	-0.664	0.000	0.000	0.000	0.000
196	A	106	ALA	0	0.057	-0.107	8.792	-0.306	-0.306	0.000	0.000	0.000	0.000
197	A	106	ALA	0	-0.103	0.082	12.896	0.031	0.031	0.000	0.000	0.000	0.000
198	A	107	ARG	0	0.018	-0.104	11.645	-0.083	-0.083	0.000	0.000	0.000	0.000
199	A	107	ARG	1	0.734	0.946	13.239	0.360	0.360	0.000	0.000	0.000	0.000
200	A	108	LEU	0	0.069	-0.088	8.695	0.101	0.101	0.000	0.000	0.000	0.000
201	A	108	LEU	0	-0.064	0.100	7.094	-0.056	-0.056	0.000	0.000	0.000	0.000
202	A	109	ARG	0	0.153	-0.066	8.285	-0.242	-0.242	0.000	0.000	0.000	0.000
203	A	109	ARG	1	0.720	0.966	6.657	0.777	0.777	0.000	0.000	0.000	0.000
204	A	110	LEU	0	0.037	-0.105	9.012	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	110	LEU	0	-0.120	0.080	13.307	0.032	0.032	0.000	0.000	0.000	0.000
206	A	111	VAL	0	0.069	-0.070	12.641	0.038	0.038	0.000	0.000	0.000	0.000
207	A	111	VAL	0	-0.087	0.107	11.808	0.013	0.013	0.000	0.000	0.000	0.000
208	A	112	VAL	0	0.060	-0.097	9.461	0.182	0.182	0.000	0.000	0.000	0.000
209	A	112	VAL	0	-0.097	0.098	8.002	-0.062	-0.062	0.000	0.000	0.000	0.000
210	A	113	GLY	0	-0.121	-0.172	10.972	0.160	0.160	0.000	0.000	0.000	0.000

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