FMO DATABASE

FMODB ID: GYG81

Calculation Name: 4M1A-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4M1A

Chain ID: A

ChEMBL ID:

UniProt ID: D1AJN4

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-869245.550798
FMO2-HF: Nuclear repulsion	825073.885921
FMO2-HF: Total energy	-44171.664877
FMO2-MP2: Total energy	-44301.180448

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.
1.872	-2.082	10.069	2.486	-8.602	-0.017

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 : 0.187 / q_NPA : 0.029

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	3	HIS	0	0.092	0.018	2.644	5.662	0.345	0.500	5.568	-0.751	-0.006
5	A	3	HIS	0	-0.079	0.093	2.637	5.634	4.968	6.763	-2.320	-3.776	0.003
6	A	4	ILE	0	0.054	-0.123	4.305	-0.603	-0.597	0.000	-0.024	0.019	0.000
7	A	4	ILE	0	-0.039	0.122	6.118	-0.077	-0.077	0.000	0.000	0.000	0.000
8	A	5	ARG	0	0.038	-0.143	7.915	0.145	0.145	0.000	0.000	0.000	0.000
9	A	5	ARG	1	0.887	1.090	8.230	-1.992	-1.992	0.000	0.000	0.000	0.000
10	A	6	VAL	0	0.029	-0.079	10.868	-0.106	-0.106	0.000	0.000	0.000	0.000
11	A	6	VAL	0	-0.020	0.106	13.074	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	7	ARG	0	0.055	-0.112	14.421	0.042	0.042	0.000	0.000	0.000	0.000
13	A	7	ARG	1	0.819	1.051	14.366	-0.579	-0.579	0.000	0.000	0.000	0.000
14	A	8	GLY	0	0.066	-0.070	17.604	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	9	ALA	0	0.062	0.033	20.014	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	9	ALA	0	-0.017	0.087	19.312	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	10	GLU	0	0.060	-0.100	20.894	0.044	0.044	0.000	0.000	0.000	0.000
18	A	10	GLU	-1	-0.968	-0.850	23.808	0.176	0.176	0.000	0.000	0.000	0.000
19	A	11	LYS	0	0.198	-0.085	19.641	0.004	0.004	0.000	0.000	0.000	0.000
20	A	11	LYS	1	0.818	1.083	19.236	-0.406	-0.406	0.000	0.000	0.000	0.000
21	A	12	GLU	0	0.044	-0.146	19.652	0.032	0.032	0.000	0.000	0.000	0.000
22	A	12	GLU	-1	-1.002	-0.853	23.474	0.163	0.163	0.000	0.000	0.000	0.000
23	A	13	LYS	0	0.040	-0.099	21.135	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	13	LYS	1	0.913	1.104	21.648	-0.140	-0.140	0.000	0.000	0.000	0.000
25	A	14	VAL	0	0.125	-0.086	16.994	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	14	VAL	0	-0.066	0.106	15.085	0.005	0.005	0.000	0.000	0.000	0.000
27	A	15	ARG	0	0.147	-0.082	16.387	0.012	0.012	0.000	0.000	0.000	0.000
28	A	15	ARG	1	0.722	0.992	17.995	-0.196	-0.196	0.000	0.000	0.000	0.000
29	A	16	ASP	0	0.108	-0.145	17.222	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	16	ASP	-1	-0.956	-0.785	21.027	0.146	0.146	0.000	0.000	0.000	0.000
31	A	17	PHE	0	-0.011	-0.056	17.042	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	17	PHE	0	-0.071	0.060	13.122	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	18	THR	0	0.020	-0.098	13.915	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	18	THR	0	-0.075	0.030	12.633	0.025	0.025	0.000	0.000	0.000	0.000
35	A	19	ALA	0	0.057	-0.054	14.492	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	19	ALA	0	-0.073	0.099	18.698	0.000	0.000	0.000	0.000	0.000	0.000
37	A	20	GLY	0	-0.022	-0.118	16.134	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	21	LEU	0	0.091	-0.021	13.562	-0.086	-0.086	0.000	0.000	0.000	0.000
39	A	21	LEU	0	-0.098	0.112	12.254	0.008	0.008	0.000	0.000	0.000	0.000
40	A	22	ALA	0	0.133	-0.144	10.030	-0.059	-0.059	0.000	0.000	0.000	0.000
41	A	22	ALA	0	-0.082	0.145	9.239	0.019	0.019	0.000	0.000	0.000	0.000
42	A	23	ASP	0	0.026	-0.104	10.781	-0.217	-0.217	0.000	0.000	0.000	0.000
43	A	23	ASP	-1	-0.973	-0.863	14.316	-0.326	-0.326	0.000	0.000	0.000	0.000
44	A	24	GLU	0	0.083	-0.100	13.551	-0.095	-0.095	0.000	0.000	0.000	0.000
45	A	24	GLU	-1	-1.007	-0.863	15.010	-0.323	-0.323	0.000	0.000	0.000	0.000
46	A	25	LEU	0	-0.020	-0.111	10.638	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	25	LEU	0	-0.082	0.076	9.416	0.024	0.024	0.000	0.000	0.000	0.000
48	A	26	GLY	0	0.061	-0.086	10.112	-0.172	-0.172	0.000	0.000	0.000	0.000
49	A	27	ILE	0	0.020	0.003	10.964	-0.121	-0.121	0.000	0.000	0.000	0.000
50	A	27	ILE	0	-0.054	0.086	15.197	0.022	0.022	0.000	0.000	0.000	0.000
51	A	28	ILE	0	0.091	-0.097	13.985	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	28	ILE	0	-0.144	0.071	13.342	0.013	0.013	0.000	0.000	0.000	0.000
53	A	29	ALA	0	0.027	-0.074	9.708	0.139	0.139	0.000	0.000	0.000	0.000
54	A	29	ALA	0	-0.072	0.057	9.122	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	30	GLU	0	0.031	-0.118	10.793	-0.261	-0.261	0.000	0.000	0.000	0.000
56	A	30	GLU	-1	-1.028	-0.850	12.854	-0.768	-0.768	0.000	0.000	0.000	0.000
57	A	31	CYS	0	0.023	-0.141	8.474	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	31	CYS	0	-0.163	0.087	7.494	-0.300	-0.300	0.000	0.000	0.000	0.000
59	A	32	PRO	0	0.034	-0.097	8.169	0.256	0.256	0.000	0.000	0.000	0.000
60	A	33	ALA	0	0.177	0.023	7.580	-0.543	-0.543	0.000	0.000	0.000	0.000
61	A	33	ALA	0	-0.051	0.123	10.714	0.054	0.054	0.000	0.000	0.000	0.000
62	A	34	ASP	0	0.095	-0.127	7.571	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	34	ASP	-1	-1.032	-0.874	7.776	-0.444	-0.444	0.000	0.000	0.000	0.000
64	A	35	TRP	0	0.087	-0.134	3.796	0.700	0.864	0.000	-0.038	-0.126	0.000
65	A	35	TRP	0	-0.120	0.127	3.598	-0.217	0.008	0.001	-0.085	-0.141	0.000
66	A	36	PHE	0	0.030	-0.055	2.503	-5.493	-3.934	0.724	-1.218	-1.064	-0.018
67	A	36	PHE	0	-0.088	0.059	6.371	-0.093	-0.093	0.000	0.000	0.000	0.000
68	A	37	THR	0	0.021	-0.069	4.764	-0.003	0.057	-0.002	-0.003	-0.056	0.000
69	A	37	THR	0	0.018	0.092	3.941	0.897	1.005	-0.001	-0.014	-0.093	0.000
70	A	38	PHE	0	0.031	-0.123	6.112	0.049	0.049	0.000	0.000	0.000	0.000
71	A	38	PHE	0	-0.027	0.123	9.250	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	39	GLU	0	0.051	-0.184	9.580	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	39	GLU	-1	-0.941	-0.792	9.067	2.067	2.067	0.000	0.000	0.000	0.000
74	A	40	TYR	0	0.102	-0.070	11.875	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	40	TYR	0	-0.177	0.021	16.527	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	41	VAL	0	0.027	-0.110	15.337	0.073	0.073	0.000	0.000	0.000	0.000
77	A	41	VAL	0	-0.073	0.098	13.587	0.004	0.004	0.000	0.000	0.000	0.000
78	A	42	GLU	0	0.132	-0.122	16.103	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	42	GLU	-1	-1.018	-0.780	20.070	0.388	0.388	0.000	0.000	0.000	0.000
80	A	43	THR	0	-0.088	-0.093	19.787	0.022	0.022	0.000	0.000	0.000	0.000
81	A	43	THR	0	-0.024	0.011	18.812	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	44	THR	0	0.031	-0.068	21.590	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	44	THR	0	0.011	0.094	25.638	0.001	0.001	0.000	0.000	0.000	0.000
84	A	45	PHE	0	0.073	-0.071	25.014	0.010	0.010	0.000	0.000	0.000	0.000
85	A	45	PHE	0	-0.054	0.105	20.750	0.002	0.002	0.000	0.000	0.000	0.000
86	A	46	PHE	0	0.123	-0.135	26.055	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	46	PHE	0	-0.106	0.115	28.291	0.000	0.000	0.000	0.000	0.000	0.000
88	A	47	PHE	0	0.086	-0.114	29.117	0.006	0.006	0.000	0.000	0.000	0.000
89	A	47	PHE	0	-0.065	0.126	30.038	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	48	ASP	0	-0.030	-0.117	31.684	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	48	ASP	-1	-0.994	-0.870	35.436	0.097	0.097	0.000	0.000	0.000	0.000
92	A	49	GLY	0	-0.005	-0.127	34.279	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	50	LYS	0	0.006	-0.049	34.470	0.000	0.000	0.000	0.000	0.000	0.000
94	A	50	LYS	1	0.941	1.082	34.916	-0.106	-0.106	0.000	0.000	0.000	0.000
95	A	51	GLU	0	0.048	-0.063	31.147	0.005	0.005	0.000	0.000	0.000	0.000
96	A	51	GLU	-1	-1.020	-0.861	29.434	0.192	0.192	0.000	0.000	0.000	0.000
97	A	52	ASP	0	0.100	-0.142	29.741	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	52	ASP	-1	-0.979	-0.829	28.845	0.144	0.144	0.000	0.000	0.000	0.000
99	A	53	ASP	0	0.069	-0.087	28.146	0.018	0.018	0.000	0.000	0.000	0.000
100	A	53	ASP	-1	-0.924	-0.826	27.345	0.146	0.146	0.000	0.000	0.000	0.000
101	A	54	GLY	0	0.005	-0.106	25.082	0.018	0.018	0.000	0.000	0.000	0.000
102	A	55	LEU	0	0.064	-0.008	23.413	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	55	LEU	0	-0.171	0.084	21.492	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	56	VAL	0	0.164	-0.128	20.234	0.029	0.029	0.000	0.000	0.000	0.000
105	A	56	VAL	0	-0.113	0.139	18.184	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	57	PHE	0	0.109	-0.070	17.719	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	57	PHE	0	-0.134	0.038	15.243	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	58	ILE	0	0.101	-0.114	13.857	0.085	0.085	0.000	0.000	0.000	0.000
109	A	58	ILE	0	-0.117	0.098	12.009	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	59	GLU	0	0.099	-0.071	11.336	-0.149	-0.149	0.000	0.000	0.000	0.000
111	A	59	GLU	-1	-0.961	-0.854	10.738	0.779	0.779	0.000	0.000	0.000	0.000
112	A	60	VAL	0	0.097	-0.124	7.820	0.271	0.271	0.000	0.000	0.000	0.000
113	A	60	VAL	0	-0.085	0.129	7.164	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	61	LEU	0	-0.012	-0.112	5.859	-0.579	-0.579	0.000	0.000	0.000	0.000
115	A	61	LEU	0	-0.067	0.095	5.214	0.116	0.116	0.000	0.000	0.000	0.000
116	A	62	TRP	0	0.096	-0.088	3.886	0.665	1.083	0.003	-0.138	-0.283	0.000
117	A	62	TRP	0	-0.034	0.080	5.300	-0.125	-0.125	0.000	0.000	0.000	0.000
118	A	63	PHE	0	0.127	-0.088	4.580	0.716	0.779	-0.002	-0.033	-0.029	0.000
119	A	63	PHE	0	-0.054	0.102	3.710	-0.408	-0.145	0.081	-0.135	-0.209	-0.001
120	A	64	ASP	0	0.074	-0.140	6.352	-0.168	-0.168	0.000	0.000	0.000	0.000
121	A	64	ASP	-1	-0.902	-0.820	10.721	-0.530	-0.530	0.000	0.000	0.000	0.000
122	A	65	ARG	0	-0.016	-0.109	9.753	-0.147	-0.147	0.000	0.000	0.000	0.000
123	A	65	ARG	1	0.830	1.071	5.711	2.768	2.768	0.000	0.000	0.000	0.000
124	A	66	ASP	0	0.092	-0.118	11.818	0.097	0.097	0.000	0.000	0.000	0.000
125	A	66	ASP	-1	-0.918	-0.808	16.243	-0.580	-0.580	0.000	0.000	0.000	0.000
126	A	67	SER	0	0.099	-0.128	14.853	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	67	SER	0	-0.034	0.101	18.705	0.005	0.005	0.000	0.000	0.000	0.000
128	A	68	GLU	0	0.073	-0.092	17.428	0.043	0.043	0.000	0.000	0.000	0.000
129	A	68	GLU	-1	-0.971	-0.831	18.373	-0.399	-0.399	0.000	0.000	0.000	0.000
130	A	69	ALA	0	0.126	-0.123	13.892	0.084	0.084	0.000	0.000	0.000	0.000
131	A	69	ALA	0	-0.056	0.150	13.123	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	70	ARG	0	0.050	-0.076	13.481	0.005	0.005	0.000	0.000	0.000	0.000
133	A	70	ARG	1	0.775	1.026	13.002	0.387	0.387	0.000	0.000	0.000	0.000
134	A	71	ASP	0	0.135	-0.142	14.438	0.055	0.055	0.000	0.000	0.000	0.000
135	A	71	ASP	-1	-1.008	-0.850	19.064	-0.219	-0.219	0.000	0.000	0.000	0.000
136	A	72	LYS	0	0.003	-0.124	17.130	0.067	0.067	0.000	0.000	0.000	0.000
137	A	72	LYS	1	0.853	1.082	16.497	0.376	0.376	0.000	0.000	0.000	0.000
138	A	73	ILE	0	0.050	-0.083	12.966	0.049	0.049	0.000	0.000	0.000	0.000
139	A	73	ILE	0	-0.059	0.109	10.389	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	74	ALA	0	0.154	-0.146	14.461	0.065	0.065	0.000	0.000	0.000	0.000
141	A	74	ALA	0	-0.079	0.140	16.286	0.005	0.005	0.000	0.000	0.000	0.000
142	A	75	ALA	0	0.054	-0.082	16.468	0.059	0.059	0.000	0.000	0.000	0.000
143	A	75	ALA	0	-0.041	0.104	19.746	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	76	LEU	0	0.180	-0.146	17.069	0.041	0.041	0.000	0.000	0.000	0.000
145	A	76	LEU	0	-0.145	0.159	14.877	0.002	0.002	0.000	0.000	0.000	0.000
146	A	77	PHE	0	-0.008	-0.122	15.769	0.023	0.023	0.000	0.000	0.000	0.000
147	A	77	PHE	0	-0.015	0.107	10.645	0.011	0.011	0.000	0.000	0.000	0.000
148	A	78	THR	0	0.065	-0.106	16.878	0.043	0.043	0.000	0.000	0.000	0.000
149	A	78	THR	0	-0.098	0.060	19.169	0.012	0.012	0.000	0.000	0.000	0.000
150	A	79	GLU	0	0.063	-0.116	20.182	0.029	0.029	0.000	0.000	0.000	0.000
151	A	79	GLU	-1	-1.024	-0.850	21.369	-0.111	-0.111	0.000	0.000	0.000	0.000
152	A	80	ARG	0	0.003	-0.154	19.598	0.008	0.008	0.000	0.000	0.000	0.000
153	A	80	ARG	1	0.871	1.101	17.791	0.091	0.091	0.000	0.000	0.000	0.000
154	A	81	TRP	0	0.095	-0.066	20.198	0.006	0.006	0.000	0.000	0.000	0.000
155	A	81	TRP	0	-0.079	0.069	16.394	0.009	0.009	0.000	0.000	0.000	0.000
156	A	82	LYS	0	0.058	-0.085	21.447	0.016	0.016	0.000	0.000	0.000	0.000
157	A	82	LYS	1	0.803	1.025	23.698	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	83	LYS	0	0.082	-0.157	24.279	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	83	LYS	1	0.841	1.077	23.743	0.027	0.027	0.000	0.000	0.000	0.000
160	A	84	ILE	0	0.040	-0.083	24.799	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	84	ILE	0	-0.092	0.070	22.071	0.003	0.003	0.000	0.000	0.000	0.000
162	A	85	THR	0	-0.001	-0.046	25.604	0.004	0.004	0.000	0.000	0.000	0.000
163	A	85	THR	0	-0.054	0.070	23.715	0.005	0.005	0.000	0.000	0.000	0.000
164	A	86	ASP	0	0.012	-0.126	26.611	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	86	ASP	-1	-0.912	-0.832	29.998	0.075	0.075	0.000	0.000	0.000	0.000
166	A	87	LYS	0	0.076	-0.151	25.521	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	87	LYS	1	0.770	1.045	24.086	-0.182	-0.182	0.000	0.000	0.000	0.000
168	A	88	ILE	0	0.037	-0.108	24.815	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	88	ILE	0	-0.051	0.116	23.162	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	89	VAL	0	0.050	-0.104	20.804	0.027	0.027	0.000	0.000	0.000	0.000
171	A	89	VAL	0	-0.061	0.120	18.825	0.000	0.000	0.000	0.000	0.000	0.000
172	A	90	THR	0	0.030	-0.072	19.305	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	90	THR	0	-0.027	0.061	18.417	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	91	ILE	0	0.060	-0.144	15.314	0.059	0.059	0.000	0.000	0.000	0.000
175	A	91	ILE	0	-0.100	0.139	13.619	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	92	VAL	0	0.033	-0.119	14.030	-0.072	-0.072	0.000	0.000	0.000	0.000
177	A	92	VAL	0	-0.081	0.122	14.010	0.005	0.005	0.000	0.000	0.000	0.000
178	A	93	PHE	0	0.104	-0.116	10.786	0.133	0.133	0.000	0.000	0.000	0.000
179	A	93	PHE	0	-0.072	0.113	10.063	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	94	ASN	0	0.036	-0.081	9.628	-0.087	-0.087	0.000	0.000	0.000	0.000
181	A	94	ASN	0	-0.128	0.056	9.337	-0.078	-0.078	0.000	0.000	0.000	0.000
182	A	95	PRO	0	0.033	-0.096	8.441	0.048	0.048	0.000	0.000	0.000	0.000
183	A	96	LEU	0	0.046	-0.047	6.312	0.340	0.340	0.000	0.000	0.000	0.000
184	A	96	LEU	0	-0.038	0.136	3.896	-0.055	0.026	0.011	0.035	-0.128	0.000
185	A	97	ILE	0	0.119	-0.066	7.778	-0.310	-0.310	0.000	0.000	0.000	0.000
186	A	97	ILE	0	-0.106	0.087	11.231	0.015	0.015	0.000	0.000	0.000	0.000
187	A	98	GLU	0	0.037	-0.128	8.011	0.190	0.190	0.000	0.000	0.000	0.000
188	A	98	GLU	-1	-0.955	-0.848	7.765	-1.281	-1.281	0.000	0.000	0.000	0.000
189	A	99	ASN	0	0.085	-0.044	9.065	0.075	0.075	0.000	0.000	0.000	0.000
190	A	99	ASN	0	-0.094	0.045	13.517	0.020	0.020	0.000	0.000	0.000	0.000
191	A	100	MET	0	0.045	-0.114	10.554	0.052	0.052	0.000	0.000	0.000	0.000
192	A	100	MET	0	-0.134	0.074	10.741	0.023	0.023	0.000	0.000	0.000	0.000
193	A	101	TYR	0	0.106	-0.099	6.765	0.370	0.370	0.000	0.000	0.000	0.000
194	A	101	TYR	0	-0.101	0.067	2.722	-3.997	-5.224	1.988	1.000	-1.761	0.006
195	A	102	TYR	0	0.019	-0.093	8.111	-0.427	-0.427	0.000	0.000	0.000	0.000
196	A	102	TYR	0	-0.108	0.069	10.430	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	103	GLU	0	0.153	-0.153	6.483	0.733	0.733	0.000	0.000	0.000	0.000
198	A	103	GLU	-1	-0.989	-0.790	4.182	0.243	0.328	-0.001	-0.026	-0.059	0.000
199	A	104	ASP	0	0.013	-0.149	7.639	-0.329	-0.329	0.000	0.000	0.000	0.000
200	A	104	ASP	-1	-1.009	-0.818	10.528	0.729	0.729	0.000	0.000	0.000	0.000
201	A	105	GLY	0	-0.021	-0.139	10.911	-0.163	-0.163	0.000	0.000	0.000	0.000
202	A	106	VAL	0	-0.018	-0.012	11.238	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	106	VAL	0	-0.047	0.094	10.703	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	107	HIS	0	0.115	-0.130	9.647	0.141	0.141	0.000	0.000	0.000	0.000
205	A	107	HIS	0	-0.195	0.089	10.158	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	108	PHE	0	-0.011	-0.083	6.069	0.278	0.278	0.000	0.000	0.000	0.000
207	A	108	PHE	0	0.040	0.016	3.811	-0.863	-0.639	0.004	-0.083	-0.145	-0.001

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