FMO DATABASE

FMODB ID: 8997Y

Calculation Name: 4R3O-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R3O

Chain ID: M

ChEMBL ID:

UniProt ID: P25786

Base Structure: X-ray

Registration Date: 2023-09-21

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	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2450278.973566
FMO2-HF: Nuclear repulsion	2366792.030662
FMO2-HF: Total energy	-83486.942904
FMO2-MP2: Total energy	-83727.284223

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(M:1:ARG)

Summations of interaction energy for fragment #1(M:1:ARG)

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.
8.374	11.669	-0.001	-1.698	-1.596	0

Interaction energy analysis for fragmet #1(M:1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.983 / q_NPA : 0.986

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].
3	M	3	SER	0	-0.010	0.003	3.451	-5.226	-1.982	0.000	-1.696	-1.549
4	M	4	PRO	0	-0.016	-0.004	5.335	2.361	2.412	-0.001	-0.002	-0.047
5	M	5	TYR	0	-0.054	-0.045	8.457	1.910	1.910	0.000	0.000	0.000
6	M	6	VAL	0	0.036	0.011	9.855	-1.818	-1.818	0.000	0.000	0.000
7	M	7	PHE	0	-0.024	-0.002	12.609	1.089	1.089	0.000	0.000	0.000
8	M	8	ASN	0	0.012	-0.013	15.813	-0.167	-0.167	0.000	0.000	0.000
9	M	9	GLY	0	0.012	0.023	18.853	0.683	0.683	0.000	0.000	0.000
10	M	10	GLY	0	0.003	-0.008	21.562	0.047	0.047	0.000	0.000	0.000
11	M	11	THR	0	-0.043	-0.028	24.903	-0.377	-0.377	0.000	0.000	0.000
12	M	12	ILE	0	0.003	-0.008	26.662	0.240	0.240	0.000	0.000	0.000
13	M	13	LEU	0	-0.016	0.002	29.675	-0.050	-0.050	0.000	0.000	0.000
14	M	14	ALA	0	-0.012	0.000	33.009	0.103	0.103	0.000	0.000	0.000
15	M	15	ILE	0	-0.001	-0.006	35.388	-0.007	-0.007	0.000	0.000	0.000
16	M	16	ALA	0	-0.017	-0.004	38.927	0.050	0.050	0.000	0.000	0.000
17	M	17	GLY	0	0.005	0.006	41.297	0.058	0.058	0.000	0.000	0.000
18	M	18	GLU	-1	-0.915	-0.973	45.038	-6.457	-6.457	0.000	0.000	0.000
19	M	19	ASP	-1	-0.921	-0.965	47.992	-6.345	-6.345	0.000	0.000	0.000
20	M	20	PHE	0	0.007	0.006	43.401	-0.018	-0.018	0.000	0.000	0.000
21	M	21	ALA	0	0.016	0.010	39.530	-0.083	-0.083	0.000	0.000	0.000
22	M	22	ILE	0	-0.047	-0.019	38.154	0.033	0.033	0.000	0.000	0.000
23	M	23	VAL	0	0.010	0.008	33.250	-0.169	-0.169	0.000	0.000	0.000
24	M	24	ALA	0	0.014	0.001	34.617	0.103	0.103	0.000	0.000	0.000
25	M	25	SER	0	0.033	0.015	29.607	-0.285	-0.285	0.000	0.000	0.000
26	M	26	ASP	-1	-0.743	-0.846	27.985	-10.690	-10.690	0.000	0.000	0.000
27	M	27	THR	0	-0.066	-0.056	29.688	-0.082	-0.082	0.000	0.000	0.000
28	M	28	ARG	1	0.812	0.916	25.538	10.595	10.595	0.000	0.000	0.000
29	M	29	LEU	0	0.013	0.019	21.147	-0.315	-0.315	0.000	0.000	0.000
30	M	30	SER	0	0.006	0.007	21.331	0.288	0.288	0.000	0.000	0.000
31	M	31	GLU	-1	-0.813	-0.912	14.892	-18.286	-18.286	0.000	0.000	0.000
32	M	32	GLY	0	0.003	0.011	16.096	0.157	0.157	0.000	0.000	0.000
33	M	33	PHE	0	-0.015	-0.017	16.688	0.333	0.333	0.000	0.000	0.000
34	M	34	SER	0	-0.001	0.009	19.575	0.785	0.785	0.000	0.000	0.000
35	M	35	ILE	0	-0.021	-0.022	21.375	-0.180	-0.180	0.000	0.000	0.000
36	M	36	HIS	0	-0.040	-0.027	17.816	0.736	0.736	0.000	0.000	0.000
37	M	37	THR	0	-0.006	-0.021	23.168	0.546	0.546	0.000	0.000	0.000
38	M	38	ARG	1	0.862	0.906	26.709	9.749	9.749	0.000	0.000	0.000
39	M	39	ASP	-1	-0.883	-0.914	29.625	-8.833	-8.833	0.000	0.000	0.000
40	M	40	SER	0	-0.008	-0.009	26.212	-0.155	-0.155	0.000	0.000	0.000
41	M	41	PRO	0	-0.032	-0.010	27.892	-0.232	-0.232	0.000	0.000	0.000
42	M	42	LYS	1	0.811	0.913	25.183	11.210	11.210	0.000	0.000	0.000
43	M	43	CYS	0	-0.029	-0.002	28.248	-0.032	-0.032	0.000	0.000	0.000
44	M	44	TYR	0	0.027	0.004	25.668	0.025	0.025	0.000	0.000	0.000
45	M	45	LYS	1	0.879	0.928	32.053	7.952	7.952	0.000	0.000	0.000
46	M	46	LEU	0	-0.033	-0.001	31.289	-0.064	-0.064	0.000	0.000	0.000
47	M	47	THR	0	-0.007	-0.018	35.351	0.116	0.116	0.000	0.000	0.000
48	M	48	ASP	-1	-0.881	-0.938	39.024	-7.236	-7.236	0.000	0.000	0.000
49	M	49	LYS	1	0.839	0.904	41.087	7.119	7.119	0.000	0.000	0.000
50	M	50	THR	0	-0.063	-0.029	35.380	-0.071	-0.071	0.000	0.000	0.000
51	M	51	VAL	0	0.050	0.031	34.046	-0.042	-0.042	0.000	0.000	0.000
52	M	52	ILE	0	-0.005	-0.006	28.388	-0.015	-0.015	0.000	0.000	0.000
53	M	53	GLY	0	0.032	0.020	29.429	0.014	0.014	0.000	0.000	0.000
54	M	54	CYS	0	-0.058	-0.034	24.232	-0.099	-0.099	0.000	0.000	0.000
55	M	55	SER	0	0.001	-0.016	23.397	-0.178	-0.178	0.000	0.000	0.000
56	M	56	GLY	0	0.043	0.017	19.433	-0.202	-0.202	0.000	0.000	0.000
57	M	57	PHE	0	0.035	0.019	13.912	-0.140	-0.140	0.000	0.000	0.000
58	M	58	HIS	0	0.101	0.035	17.083	0.325	0.325	0.000	0.000	0.000
59	M	59	GLY	0	-0.001	0.011	17.062	0.598	0.598	0.000	0.000	0.000
60	M	60	ASP	-1	-0.766	-0.881	15.802	-16.762	-16.762	0.000	0.000	0.000
61	M	61	CYS	0	-0.050	-0.015	18.531	0.732	0.732	0.000	0.000	0.000
62	M	62	LEU	0	0.017	0.013	21.352	0.612	0.612	0.000	0.000	0.000
63	M	63	THR	0	-0.060	-0.042	19.668	0.549	0.549	0.000	0.000	0.000
64	M	64	LEU	0	0.015	0.007	22.072	0.482	0.482	0.000	0.000	0.000
65	M	65	THR	0	0.032	0.018	23.666	0.448	0.448	0.000	0.000	0.000
66	M	66	LYS	1	0.952	0.974	25.576	11.269	11.269	0.000	0.000	0.000
67	M	67	ILE	0	-0.027	-0.004	22.875	0.425	0.425	0.000	0.000	0.000
68	M	68	ILE	0	0.019	0.004	27.115	0.402	0.402	0.000	0.000	0.000
69	M	69	GLU	-1	-0.839	-0.911	29.556	-8.916	-8.916	0.000	0.000	0.000
70	M	70	ALA	0	-0.068	-0.031	30.093	0.363	0.363	0.000	0.000	0.000
71	M	71	ARG	1	0.980	0.959	28.998	10.208	10.208	0.000	0.000	0.000
72	M	72	LEU	0	0.013	0.013	32.651	0.248	0.248	0.000	0.000	0.000
73	M	73	LYS	1	0.856	0.919	33.758	9.059	9.059	0.000	0.000	0.000
74	M	74	MET	0	-0.020	0.006	32.365	0.124	0.124	0.000	0.000	0.000
75	M	75	TYR	0	0.030	0.019	36.756	0.214	0.214	0.000	0.000	0.000
76	M	76	LYS	1	0.928	0.974	38.422	7.264	7.264	0.000	0.000	0.000
77	M	77	HIS	0	-0.007	-0.023	39.412	0.317	0.317	0.000	0.000	0.000
78	M	78	SER	0	-0.007	0.012	39.943	0.097	0.097	0.000	0.000	0.000
79	M	79	ASN	0	-0.067	-0.038	40.453	0.177	0.177	0.000	0.000	0.000
80	M	80	ASN	0	-0.060	-0.021	44.022	0.135	0.135	0.000	0.000	0.000
81	M	81	LYS	1	0.977	1.004	43.553	7.092	7.092	0.000	0.000	0.000
82	M	82	ALA	0	0.044	0.017	41.507	-0.158	-0.158	0.000	0.000	0.000
83	M	83	MET	0	-0.048	-0.023	34.700	0.024	0.024	0.000	0.000	0.000
84	M	84	THR	0	0.054	0.032	39.661	-0.066	-0.066	0.000	0.000	0.000
85	M	85	THR	0	0.061	0.012	37.072	-0.140	-0.140	0.000	0.000	0.000
86	M	86	GLY	0	0.018	0.010	36.474	-0.240	-0.240	0.000	0.000	0.000
87	M	87	ALA	0	-0.017	-0.006	36.266	-0.216	-0.216	0.000	0.000	0.000
88	M	88	ILE	0	0.011	-0.002	32.692	-0.246	-0.246	0.000	0.000	0.000
89	M	89	ALA	0	0.013	0.007	32.253	-0.343	-0.343	0.000	0.000	0.000
90	M	90	ALA	0	0.050	0.024	31.363	-0.346	-0.346	0.000	0.000	0.000
91	M	91	MET	0	-0.045	-0.015	30.723	-0.257	-0.257	0.000	0.000	0.000
92	M	92	LEU	0	0.017	0.017	25.983	-0.363	-0.363	0.000	0.000	0.000
93	M	93	SER	0	-0.009	-0.011	26.910	-0.465	-0.465	0.000	0.000	0.000
94	M	94	THR	0	-0.052	-0.044	26.539	-0.380	-0.380	0.000	0.000	0.000
95	M	95	ILE	0	-0.037	-0.024	24.307	-0.347	-0.347	0.000	0.000	0.000
96	M	96	LEU	0	-0.014	0.010	22.033	-0.529	-0.529	0.000	0.000	0.000
97	M	97	TYR	0	0.035	0.019	21.650	-0.821	-0.821	0.000	0.000	0.000
98	M	98	SER	0	-0.107	-0.056	22.262	-0.457	-0.457	0.000	0.000	0.000
99	M	99	ARG	1	0.842	0.907	15.632	16.298	16.298	0.000	0.000	0.000
100	M	100	ARG	1	0.936	0.981	17.114	14.598	14.598	0.000	0.000	0.000
101	M	101	PHE	0	-0.033	-0.029	15.216	-0.392	-0.392	0.000	0.000	0.000
102	M	102	PHE	0	-0.032	-0.006	10.904	-1.484	-1.484	0.000	0.000	0.000
103	M	103	PRO	0	0.052	0.046	13.738	0.718	0.718	0.000	0.000	0.000
104	M	104	TYR	0	0.043	0.037	15.170	-0.939	-0.939	0.000	0.000	0.000
105	M	105	TYR	0	-0.029	-0.010	13.956	0.235	0.235	0.000	0.000	0.000
106	M	106	VAL	0	-0.018	-0.028	16.743	0.188	0.188	0.000	0.000	0.000
107	M	107	TYR	0	-0.009	0.006	19.556	0.153	0.153	0.000	0.000	0.000
108	M	108	ASN	0	0.034	0.004	23.389	0.372	0.372	0.000	0.000	0.000
109	M	109	ILE	0	0.011	-0.001	26.532	0.087	0.087	0.000	0.000	0.000
110	M	110	ILE	0	-0.021	0.003	30.149	0.096	0.096	0.000	0.000	0.000
111	M	111	GLY	0	0.057	0.019	32.933	0.083	0.083	0.000	0.000	0.000
112	M	112	GLY	0	-0.011	-0.020	36.355	-0.027	-0.027	0.000	0.000	0.000
113	M	113	LEU	0	-0.011	0.014	39.554	0.105	0.105	0.000	0.000	0.000
114	M	114	ASP	-1	-0.784	-0.889	42.242	-7.107	-7.107	0.000	0.000	0.000
115	M	115	GLU	-1	-0.870	-0.960	43.674	-6.950	-6.950	0.000	0.000	0.000
116	M	116	GLU	-1	-0.895	-0.918	46.675	-6.231	-6.231	0.000	0.000	0.000
117	M	117	GLY	0	-0.034	-0.011	47.376	0.120	0.120	0.000	0.000	0.000
118	M	118	LYS	1	0.945	0.970	46.384	6.311	6.311	0.000	0.000	0.000
119	M	119	GLY	0	0.009	0.028	43.120	-0.134	-0.134	0.000	0.000	0.000
120	M	120	ALA	0	-0.056	-0.037	39.762	-0.009	-0.009	0.000	0.000	0.000
121	M	121	VAL	0	0.014	0.007	34.632	-0.109	-0.109	0.000	0.000	0.000
122	M	122	TYR	0	-0.002	-0.010	33.239	0.111	0.111	0.000	0.000	0.000
123	M	123	SER	0	-0.017	-0.018	30.034	-0.277	-0.277	0.000	0.000	0.000
124	M	124	PHE	0	-0.003	-0.005	26.199	0.126	0.126	0.000	0.000	0.000
125	M	125	ASP	-1	-0.833	-0.909	23.257	-12.956	-12.956	0.000	0.000	0.000
126	M	126	PRO	0	-0.004	-0.020	19.042	0.174	0.174	0.000	0.000	0.000
127	M	127	VAL	0	-0.053	-0.025	19.159	-0.357	-0.357	0.000	0.000	0.000
128	M	128	GLY	0	0.008	0.007	21.726	0.303	0.303	0.000	0.000	0.000
129	M	129	SER	0	-0.024	0.016	25.165	0.730	0.730	0.000	0.000	0.000
130	M	130	TYR	0	0.000	-0.014	27.187	-0.084	-0.084	0.000	0.000	0.000
131	M	131	GLN	0	0.011	0.013	30.120	0.066	0.066	0.000	0.000	0.000
132	M	132	ARG	1	0.811	0.888	33.431	7.467	7.467	0.000	0.000	0.000
133	M	133	ASP	-1	-0.810	-0.875	33.795	-9.186	-9.186	0.000	0.000	0.000
134	M	134	SER	0	0.021	0.009	37.254	0.099	0.099	0.000	0.000	0.000
135	M	135	PHE	0	-0.001	-0.018	36.869	0.110	0.110	0.000	0.000	0.000
136	M	136	LYS	1	0.821	0.914	30.671	9.413	9.413	0.000	0.000	0.000
137	M	137	ALA	0	0.037	0.033	31.124	0.032	0.032	0.000	0.000	0.000
138	M	138	GLY	0	0.007	0.006	27.266	-0.187	-0.187	0.000	0.000	0.000
139	M	139	GLY	0	-0.005	-0.009	23.887	0.207	0.207	0.000	0.000	0.000
140	M	140	SER	0	-0.027	-0.038	23.065	-0.036	-0.036	0.000	0.000	0.000
141	M	141	ALA	0	0.025	0.010	24.397	0.016	0.016	0.000	0.000	0.000
142	M	142	SER	0	-0.066	-0.028	26.990	0.438	0.438	0.000	0.000	0.000
143	M	143	ALA	0	0.042	0.002	27.795	0.349	0.349	0.000	0.000	0.000
144	M	144	MET	0	-0.045	-0.016	28.520	0.355	0.355	0.000	0.000	0.000
145	M	145	LEU	0	-0.004	-0.005	31.507	0.336	0.336	0.000	0.000	0.000
146	M	146	GLN	0	0.035	0.004	31.908	0.235	0.235	0.000	0.000	0.000
147	M	147	PRO	0	0.025	0.022	33.342	0.260	0.260	0.000	0.000	0.000
148	M	148	LEU	0	0.037	0.023	36.497	0.244	0.244	0.000	0.000	0.000
149	M	149	LEU	0	0.004	0.010	35.506	0.262	0.262	0.000	0.000	0.000
150	M	150	ASP	-1	-0.806	-0.899	36.633	-8.302	-8.302	0.000	0.000	0.000
151	M	151	ASN	0	-0.045	-0.019	39.859	0.225	0.225	0.000	0.000	0.000
152	M	152	GLN	0	-0.009	-0.022	42.412	0.288	0.288	0.000	0.000	0.000
153	M	153	VAL	0	-0.018	-0.010	41.523	0.179	0.179	0.000	0.000	0.000
154	M	154	GLY	0	0.002	0.008	42.885	0.088	0.088	0.000	0.000	0.000
155	M	155	PHE	0	-0.008	0.006	43.839	0.081	0.081	0.000	0.000	0.000
156	M	156	LYS	1	0.879	0.928	39.024	8.085	8.085	0.000	0.000	0.000
157	M	157	ASN	0	-0.060	-0.045	41.770	0.014	0.014	0.000	0.000	0.000
158	M	158	MET	0	-0.032	0.010	45.963	0.057	0.057	0.000	0.000	0.000
159	M	159	GLN	0	0.034	0.026	48.968	-0.056	-0.056	0.000	0.000	0.000
160	M	160	ASN	0	-0.079	-0.059	52.424	0.063	0.063	0.000	0.000	0.000
161	M	161	VAL	0	0.047	0.036	50.485	0.042	0.042	0.000	0.000	0.000
162	M	162	GLU	-1	-0.905	-0.946	53.332	-5.888	-5.888	0.000	0.000	0.000
163	M	163	HIS	0	-0.046	-0.028	50.399	-0.157	-0.157	0.000	0.000	0.000
164	M	164	VAL	0	-0.021	0.000	51.592	0.035	0.035	0.000	0.000	0.000
165	M	165	PRO	0	0.037	0.014	49.445	-0.135	-0.135	0.000	0.000	0.000
166	M	166	LEU	0	-0.012	-0.007	43.595	0.057	0.057	0.000	0.000	0.000
167	M	167	SER	0	0.050	0.022	47.809	-0.034	-0.034	0.000	0.000	0.000
168	M	168	LEU	0	0.063	0.020	44.960	-0.119	-0.119	0.000	0.000	0.000
169	M	169	ASP	-1	-0.812	-0.883	46.247	-6.398	-6.398	0.000	0.000	0.000
170	M	170	ARG	1	0.908	0.946	46.647	6.618	6.618	0.000	0.000	0.000
171	M	171	ALA	0	0.023	0.013	42.980	-0.135	-0.135	0.000	0.000	0.000
172	M	172	MET	0	-0.027	-0.003	42.370	-0.263	-0.263	0.000	0.000	0.000
173	M	173	ARG	1	0.829	0.881	42.425	6.282	6.282	0.000	0.000	0.000
174	M	174	LEU	0	0.060	0.041	41.523	-0.093	-0.093	0.000	0.000	0.000
175	M	175	VAL	0	-0.009	-0.006	37.124	-0.213	-0.213	0.000	0.000	0.000
176	M	176	LYS	1	0.860	0.910	38.027	6.907	6.907	0.000	0.000	0.000
177	M	177	ASP	-1	-0.867	-0.922	39.253	-7.375	-7.375	0.000	0.000	0.000
178	M	178	VAL	0	-0.035	-0.022	36.000	-0.164	-0.164	0.000	0.000	0.000
179	M	179	PHE	0	-0.012	-0.021	31.110	-0.307	-0.307	0.000	0.000	0.000
180	M	180	ILE	0	-0.006	0.004	34.857	-0.204	-0.204	0.000	0.000	0.000
181	M	181	SER	0	-0.026	-0.011	36.555	-0.014	-0.014	0.000	0.000	0.000
182	M	182	ALA	0	-0.017	-0.015	31.380	-0.175	-0.175	0.000	0.000	0.000
183	M	183	ALA	0	-0.022	-0.012	31.455	-0.297	-0.297	0.000	0.000	0.000
184	M	184	GLU	-1	-0.891	-0.913	32.364	-8.465	-8.465	0.000	0.000	0.000
185	M	185	ARG	1	0.886	0.936	31.613	8.869	8.869	0.000	0.000	0.000
186	M	186	ASP	-1	-0.760	-0.850	25.867	-12.156	-12.156	0.000	0.000	0.000
187	M	187	VAL	0	0.026	0.014	23.729	0.203	0.203	0.000	0.000	0.000
188	M	188	TYR	0	-0.059	-0.039	19.052	-0.184	-0.184	0.000	0.000	0.000
189	M	189	THR	0	-0.053	-0.024	25.145	0.114	0.114	0.000	0.000	0.000
190	M	190	GLY	0	0.072	0.020	28.670	0.193	0.193	0.000	0.000	0.000
191	M	191	ASP	-1	-0.792	-0.859	29.752	-9.976	-9.976	0.000	0.000	0.000
192	M	192	ALA	0	-0.036	-0.029	32.512	0.395	0.395	0.000	0.000	0.000
193	M	193	LEU	0	0.026	0.030	33.033	-0.276	-0.276	0.000	0.000	0.000
194	M	194	ARG	1	0.860	0.931	34.207	8.964	8.964	0.000	0.000	0.000
195	M	195	ILE	0	-0.002	-0.011	35.266	-0.177	-0.177	0.000	0.000	0.000
196	M	196	CYS	0	0.018	0.016	35.787	0.142	0.142	0.000	0.000	0.000
197	M	197	ILE	0	-0.027	-0.024	38.683	-0.032	-0.032	0.000	0.000	0.000
198	M	198	VAL	0	-0.015	0.007	39.456	0.051	0.051	0.000	0.000	0.000
199	M	199	THR	0	0.009	-0.033	42.672	-0.020	-0.020	0.000	0.000	0.000
200	M	200	LYS	1	0.809	0.900	46.192	6.391	6.391	0.000	0.000	0.000
201	M	201	GLU	-1	-0.875	-0.914	48.735	-6.194	-6.194	0.000	0.000	0.000
202	M	202	GLY	0	0.024	0.026	45.408	0.018	0.018	0.000	0.000	0.000
203	M	203	ILE	0	-0.039	-0.031	39.208	-0.088	-0.088	0.000	0.000	0.000
204	M	204	ARG	1	0.855	0.934	42.904	6.852	6.852	0.000	0.000	0.000
205	M	205	GLU	-1	-0.827	-0.921	37.631	-8.276	-8.276	0.000	0.000	0.000
206	M	206	GLU	-1	-0.826	-0.888	40.353	-6.829	-6.829	0.000	0.000	0.000
207	M	207	THR	0	-0.010	-0.017	37.383	-0.306	-0.306	0.000	0.000	0.000
208	M	208	VAL	0	0.005	0.010	38.604	0.219	0.219	0.000	0.000	0.000
209	M	209	SER	0	-0.004	-0.005	37.816	-0.310	-0.310	0.000	0.000	0.000
210	M	210	LEU	0	0.029	0.026	33.386	0.094	0.094	0.000	0.000	0.000
211	M	211	ARG	1	0.809	0.856	33.640	8.823	8.823	0.000	0.000	0.000
212	M	212	LYS	1	0.830	0.904	32.400	8.267	8.267	0.000	0.000	0.000
213	M	213	ASP	-1	-0.790	-0.845	28.572	-9.416	-9.416	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:1:ARG)