FMO DATABASE

FMODB ID: MNJNZ

Calculation Name: 3B8P-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3B8P

Chain ID: E

ChEMBL ID:

UniProt ID: Q04866

Base Structure: X-ray

Registration Date: 2023-09-23

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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1800633.419286
FMO2-HF: Nuclear repulsion	1726901.817834
FMO2-HF: Total energy	-73731.601451
FMO2-MP2: Total energy	-73951.349396

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(E:54:GLU)

Summations of interaction energy for fragment #1(E:54:GLU)

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.
-2.705	2.779	0.669	-2.286	-3.868	-0.006

Interaction energy analysis for fragmet #1(E:54:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.896 / q_NPA : -0.941

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].
3	E	56	TRP	0	-0.034	-0.025	3.225	-4.296	-2.267	0.027	-0.786	-1.271	0.001
4	E	57	THR	0	0.010	-0.007	6.342	-1.694	-1.694	0.000	0.000	0.000	0.000
5	E	58	SER	0	-0.057	-0.017	10.101	-1.177	-1.177	0.000	0.000	0.000	0.000
6	E	59	THR	0	0.006	-0.032	12.942	-0.012	-0.012	0.000	0.000	0.000	0.000
7	E	60	ALA	0	-0.001	0.015	16.456	-0.432	-0.432	0.000	0.000	0.000	0.000
8	E	61	ILE	0	0.002	-0.003	19.930	0.100	0.100	0.000	0.000	0.000	0.000
9	E	62	ILE	0	0.022	0.000	22.923	-0.249	-0.249	0.000	0.000	0.000	0.000
10	E	63	THR	0	0.022	-0.007	25.907	-0.080	-0.080	0.000	0.000	0.000	0.000
11	E	64	GLN	0	0.038	0.011	29.649	0.103	0.103	0.000	0.000	0.000	0.000
12	E	65	PRO	0	-0.021	0.023	32.928	0.009	0.009	0.000	0.000	0.000	0.000
13	E	66	ASP	-1	-0.820	-0.923	34.098	8.194	8.194	0.000	0.000	0.000	0.000
14	E	67	ALA	0	0.028	-0.017	36.759	-0.025	-0.025	0.000	0.000	0.000	0.000
15	E	68	ALA	0	-0.001	0.011	39.176	-0.119	-0.119	0.000	0.000	0.000	0.000
16	E	69	GLN	0	-0.002	-0.001	32.266	-0.080	-0.080	0.000	0.000	0.000	0.000
17	E	70	VAL	0	0.023	0.014	37.438	0.080	0.080	0.000	0.000	0.000	0.000
18	E	71	ALA	0	0.013	0.022	39.803	-0.151	-0.151	0.000	0.000	0.000	0.000
19	E	72	THR	0	0.003	0.001	41.799	-0.106	-0.106	0.000	0.000	0.000	0.000
20	E	73	TYR	0	0.051	0.017	40.489	-0.201	-0.201	0.000	0.000	0.000	0.000
21	E	74	THR	0	-0.001	-0.012	43.168	-0.032	-0.032	0.000	0.000	0.000	0.000
22	E	75	ASN	0	-0.005	0.009	45.106	-0.153	-0.153	0.000	0.000	0.000	0.000
23	E	76	ALA	0	-0.014	-0.012	45.996	-0.158	-0.158	0.000	0.000	0.000	0.000
24	E	77	LEU	0	0.038	0.008	43.992	-0.105	-0.105	0.000	0.000	0.000	0.000
25	E	78	ASN	0	-0.038	-0.011	47.993	-0.029	-0.029	0.000	0.000	0.000	0.000
26	E	79	VAL	0	-0.021	-0.009	51.107	-0.130	-0.130	0.000	0.000	0.000	0.000
27	E	80	LEU	0	0.004	0.001	48.702	-0.128	-0.128	0.000	0.000	0.000	0.000
28	E	81	TYR	0	-0.010	-0.005	48.601	-0.107	-0.107	0.000	0.000	0.000	0.000
29	E	82	GLY	0	-0.030	-0.019	53.454	-0.083	-0.083	0.000	0.000	0.000	0.000
30	E	83	GLY	0	-0.038	-0.030	53.511	0.090	0.090	0.000	0.000	0.000	0.000
31	E	84	ASN	0	-0.010	-0.012	53.558	-0.013	-0.013	0.000	0.000	0.000	0.000
32	E	85	ALA	0	-0.025	0.018	49.268	0.087	0.087	0.000	0.000	0.000	0.000
33	E	86	PRO	0	0.031	0.022	45.340	-0.040	-0.040	0.000	0.000	0.000	0.000
34	E	87	LYS	1	0.928	0.966	45.841	-6.645	-6.645	0.000	0.000	0.000	0.000
35	E	88	ILE	0	0.084	0.019	42.858	0.125	0.125	0.000	0.000	0.000	0.000
36	E	89	SER	0	0.022	-0.003	41.567	0.095	0.095	0.000	0.000	0.000	0.000
37	E	90	GLU	-1	-0.940	-0.975	40.712	7.034	7.034	0.000	0.000	0.000	0.000
38	E	91	VAL	0	0.022	0.033	40.298	0.163	0.163	0.000	0.000	0.000	0.000
39	E	92	GLN	0	-0.025	-0.024	37.526	0.002	0.002	0.000	0.000	0.000	0.000
40	E	93	ALA	0	0.034	0.015	36.232	0.278	0.278	0.000	0.000	0.000	0.000
41	E	94	ASN	0	-0.034	-0.017	35.839	0.302	0.302	0.000	0.000	0.000	0.000
42	E	95	PHE	0	0.070	0.021	34.703	0.180	0.180	0.000	0.000	0.000	0.000
43	E	96	ILE	0	0.009	0.015	28.974	0.255	0.255	0.000	0.000	0.000	0.000
44	E	97	SER	0	-0.054	-0.030	31.033	0.427	0.427	0.000	0.000	0.000	0.000
45	E	98	ARG	1	0.927	0.968	31.718	-8.118	-8.118	0.000	0.000	0.000	0.000
46	E	99	PHE	0	0.007	0.001	24.590	0.296	0.296	0.000	0.000	0.000	0.000
47	E	100	SER	0	-0.024	-0.017	26.986	0.534	0.534	0.000	0.000	0.000	0.000
48	E	101	SER	0	0.010	0.004	26.742	0.493	0.493	0.000	0.000	0.000	0.000
49	E	102	ALA	0	0.083	0.048	27.447	0.240	0.240	0.000	0.000	0.000	0.000
50	E	103	PHE	0	0.001	-0.010	19.723	0.538	0.538	0.000	0.000	0.000	0.000
51	E	104	SER	0	-0.073	-0.056	22.480	0.587	0.587	0.000	0.000	0.000	0.000
52	E	105	ALA	0	0.042	0.037	23.446	0.275	0.275	0.000	0.000	0.000	0.000
53	E	106	LEU	0	0.008	-0.006	19.280	0.466	0.466	0.000	0.000	0.000	0.000
54	E	107	SER	0	-0.084	-0.059	18.536	0.492	0.492	0.000	0.000	0.000	0.000
55	E	108	GLU	-1	-0.897	-0.930	18.535	14.776	14.776	0.000	0.000	0.000	0.000
56	E	109	VAL	0	-0.034	-0.020	20.182	0.335	0.335	0.000	0.000	0.000	0.000
57	E	110	LEU	0	0.008	-0.007	15.512	0.477	0.477	0.000	0.000	0.000	0.000
58	E	111	ASP	-1	-0.891	-0.921	15.290	21.013	21.013	0.000	0.000	0.000	0.000
59	E	112	ASN	0	-0.043	-0.035	16.375	0.710	0.710	0.000	0.000	0.000	0.000
60	E	113	GLN	0	-0.053	-0.004	14.567	-1.861	-1.861	0.000	0.000	0.000	0.000
61	E	114	LYS	1	0.817	0.894	11.772	-23.523	-23.523	0.000	0.000	0.000	0.000
62	E	115	GLU	-1	-0.866	-0.942	10.708	27.469	27.469	0.000	0.000	0.000	0.000
63	E	116	ARG	1	0.823	0.920	11.286	-19.767	-19.767	0.000	0.000	0.000	0.000
64	E	117	GLU	-1	-0.706	-0.797	10.607	22.223	22.223	0.000	0.000	0.000	0.000
65	E	118	LYS	1	0.950	0.990	10.937	-24.908	-24.908	0.000	0.000	0.000	0.000
66	E	119	LEU	0	0.027	0.007	12.840	0.756	0.756	0.000	0.000	0.000	0.000
67	E	120	THR	0	0.014	0.016	15.687	-0.084	-0.084	0.000	0.000	0.000	0.000
68	E	121	ILE	0	0.020	0.001	18.451	-0.101	-0.101	0.000	0.000	0.000	0.000
69	E	122	GLU	-1	-0.852	-0.909	20.860	14.124	14.124	0.000	0.000	0.000	0.000
70	E	123	GLN	0	0.045	0.008	23.647	-0.001	-0.001	0.000	0.000	0.000	0.000
71	E	124	SER	0	-0.035	-0.027	24.371	0.452	0.452	0.000	0.000	0.000	0.000
72	E	125	VAL	0	-0.020	0.019	25.434	0.225	0.225	0.000	0.000	0.000	0.000
73	E	126	LYS	1	0.836	0.899	22.879	-13.181	-13.181	0.000	0.000	0.000	0.000
74	E	127	GLY	0	0.016	0.012	28.386	-0.259	-0.259	0.000	0.000	0.000	0.000
75	E	128	GLN	0	-0.058	-0.027	30.924	-0.505	-0.505	0.000	0.000	0.000	0.000
76	E	129	ALA	0	-0.028	-0.018	30.755	0.276	0.276	0.000	0.000	0.000	0.000
77	E	130	LEU	0	0.016	0.031	30.298	0.236	0.236	0.000	0.000	0.000	0.000
78	E	131	PRO	0	0.013	0.022	27.177	-0.222	-0.222	0.000	0.000	0.000	0.000
79	E	132	LEU	0	0.009	0.000	25.474	0.065	0.065	0.000	0.000	0.000	0.000
80	E	133	SER	0	0.004	-0.012	20.788	0.089	0.089	0.000	0.000	0.000	0.000
81	E	134	VAL	0	0.016	0.020	19.641	0.163	0.163	0.000	0.000	0.000	0.000
82	E	135	SER	0	-0.060	-0.032	14.922	0.740	0.740	0.000	0.000	0.000	0.000
83	E	136	TYR	0	0.019	-0.024	11.392	0.417	0.417	0.000	0.000	0.000	0.000
84	E	137	VAL	0	-0.061	-0.007	7.274	0.598	0.598	0.000	0.000	0.000	0.000
85	E	138	SER	0	0.042	0.020	7.303	0.327	0.327	0.000	0.000	0.000	0.000
86	E	139	THR	0	0.054	0.008	3.502	4.018	4.814	0.051	-0.323	-0.524	-0.001
87	E	140	THR	0	-0.046	-0.018	3.038	0.650	1.871	0.142	-0.586	-0.777	-0.006
88	E	141	ALA	0	0.041	0.007	5.732	-1.269	-1.269	0.000	0.000	0.000	0.000
89	E	142	GLU	-1	-0.752	-0.846	8.124	19.801	19.801	0.000	0.000	0.000	0.000
90	E	143	GLY	0	-0.001	-0.005	9.183	-1.270	-1.270	0.000	0.000	0.000	0.000
91	E	144	ALA	0	-0.011	-0.006	9.334	-0.917	-0.917	0.000	0.000	0.000	0.000
92	E	145	GLN	0	-0.035	-0.021	10.885	-0.573	-0.573	0.000	0.000	0.000	0.000
93	E	146	ARG	1	0.834	0.899	12.125	-19.385	-19.385	0.000	0.000	0.000	0.000
94	E	147	ARG	1	0.868	0.927	12.335	-19.423	-19.423	0.000	0.000	0.000	0.000
95	E	148	LEU	0	-0.041	-0.011	14.653	-0.786	-0.786	0.000	0.000	0.000	0.000
96	E	149	ALA	0	-0.003	-0.023	16.387	-0.735	-0.735	0.000	0.000	0.000	0.000
97	E	150	GLU	-1	-0.853	-0.901	16.768	15.529	15.529	0.000	0.000	0.000	0.000
98	E	151	TYR	0	-0.002	-0.048	14.746	-0.892	-0.892	0.000	0.000	0.000	0.000
99	E	152	ILE	0	-0.076	-0.031	19.906	-0.555	-0.555	0.000	0.000	0.000	0.000
100	E	153	GLN	0	-0.048	-0.018	22.397	-0.208	-0.208	0.000	0.000	0.000	0.000
101	E	154	GLN	0	-0.021	-0.007	22.155	0.070	0.070	0.000	0.000	0.000	0.000
102	E	155	VAL	0	0.002	-0.002	22.941	-0.388	-0.388	0.000	0.000	0.000	0.000
103	E	156	ASP	-1	-0.883	-0.957	25.542	9.703	9.703	0.000	0.000	0.000	0.000
104	E	157	GLU	-1	-0.923	-0.962	27.773	10.129	10.129	0.000	0.000	0.000	0.000
105	E	158	GLU	-1	-0.990	-0.994	26.563	10.816	10.816	0.000	0.000	0.000	0.000
106	E	159	VAL	0	0.024	0.003	29.192	-0.363	-0.363	0.000	0.000	0.000	0.000
107	E	160	ALA	0	0.030	0.018	31.529	-0.359	-0.359	0.000	0.000	0.000	0.000
108	E	161	LYS	1	0.925	0.955	31.096	-9.638	-9.638	0.000	0.000	0.000	0.000
109	E	162	GLU	-1	-0.931	-0.960	32.999	8.992	8.992	0.000	0.000	0.000	0.000
110	E	163	LEU	0	-0.037	-0.009	35.125	-0.216	-0.216	0.000	0.000	0.000	0.000
111	E	164	GLU	-1	-0.967	-0.990	37.589	7.599	7.599	0.000	0.000	0.000	0.000
112	E	165	VAL	0	-0.028	-0.024	38.508	-0.265	-0.265	0.000	0.000	0.000	0.000
113	E	166	ASP	-1	-0.793	-0.909	39.964	7.598	7.598	0.000	0.000	0.000	0.000
114	E	167	LEU	0	-0.041	0.002	41.928	-0.215	-0.215	0.000	0.000	0.000	0.000
115	E	168	LYS	1	0.914	0.937	42.395	-7.340	-7.340	0.000	0.000	0.000	0.000
116	E	169	ASP	-1	-0.851	-0.911	43.833	6.868	6.868	0.000	0.000	0.000	0.000
117	E	170	ASN	0	-0.070	-0.029	45.557	-0.166	-0.166	0.000	0.000	0.000	0.000
118	E	171	ILE	0	0.014	0.017	47.123	-0.170	-0.170	0.000	0.000	0.000	0.000
119	E	172	THR	0	-0.096	-0.074	48.735	-0.192	-0.192	0.000	0.000	0.000	0.000
120	E	173	LEU	0	0.024	0.029	50.301	-0.064	-0.064	0.000	0.000	0.000	0.000
121	E	174	GLN	0	0.004	0.004	52.039	-0.146	-0.146	0.000	0.000	0.000	0.000
122	E	175	THR	0	-0.003	-0.001	53.773	-0.165	-0.165	0.000	0.000	0.000	0.000
123	E	176	LYS	1	0.805	0.870	55.340	-5.435	-5.435	0.000	0.000	0.000	0.000
124	E	177	THR	0	0.029	0.023	55.485	-0.066	-0.066	0.000	0.000	0.000	0.000
125	E	178	LEU	0	-0.045	-0.027	56.365	-0.104	-0.104	0.000	0.000	0.000	0.000
126	E	179	GLN	0	-0.015	-0.025	59.171	-0.081	-0.081	0.000	0.000	0.000	0.000
127	E	180	GLU	-1	-0.804	-0.871	60.579	5.014	5.014	0.000	0.000	0.000	0.000
128	E	181	SER	0	-0.015	-0.014	62.392	-0.048	-0.048	0.000	0.000	0.000	0.000
129	E	182	LEU	0	-0.081	-0.027	63.874	-0.064	-0.064	0.000	0.000	0.000	0.000
130	E	183	GLU	-1	-0.885	-0.956	65.493	4.582	4.582	0.000	0.000	0.000	0.000
131	E	184	THR	0	-0.021	-0.008	65.560	-0.100	-0.100	0.000	0.000	0.000	0.000
132	E	185	GLN	0	-0.045	-0.014	67.799	0.004	0.004	0.000	0.000	0.000	0.000
133	E	186	GLU	-1	-0.873	-0.930	69.564	4.306	4.306	0.000	0.000	0.000	0.000
134	E	187	VAL	0	0.014	-0.007	71.024	-0.078	-0.078	0.000	0.000	0.000	0.000
135	E	188	VAL	0	0.021	0.013	71.725	-0.031	-0.031	0.000	0.000	0.000	0.000
136	E	189	ALA	0	-0.049	-0.024	73.622	-0.054	-0.054	0.000	0.000	0.000	0.000
137	E	190	GLN	0	-0.072	-0.054	75.249	-0.138	-0.138	0.000	0.000	0.000	0.000
138	E	191	GLU	-1	-0.862	-0.912	76.194	4.056	4.056	0.000	0.000	0.000	0.000
139	E	192	GLN	0	-0.039	-0.024	77.912	-0.064	-0.064	0.000	0.000	0.000	0.000
140	E	193	LYS	1	0.760	0.892	79.527	-4.051	-4.051	0.000	0.000	0.000	0.000
141	E	194	ASP	-1	-0.815	-0.926	81.199	3.851	3.851	0.000	0.000	0.000	0.000
142	E	195	LEU	0	-0.036	-0.013	81.292	-0.031	-0.031	0.000	0.000	0.000	0.000
143	E	196	ARG	1	0.907	0.952	80.682	-3.938	-3.938	0.000	0.000	0.000	0.000
144	E	197	ILE	0	0.012	-0.007	84.639	-0.047	-0.047	0.000	0.000	0.000	0.000
145	E	198	LYS	1	0.866	0.917	86.686	-3.671	-3.671	0.000	0.000	0.000	0.000
146	E	199	GLN	0	-0.050	-0.013	87.432	0.007	0.007	0.000	0.000	0.000	0.000
147	E	200	ILE	0	-0.061	-0.027	89.407	-0.034	-0.034	0.000	0.000	0.000	0.000
148	E	201	GLU	-1	-0.887	-0.901	90.890	3.523	3.523	0.000	0.000	0.000	0.000
149	E	202	GLU	-1	-0.975	-0.981	92.471	3.335	3.335	0.000	0.000	0.000	0.000
150	E	253	ALA	0	0.034	0.020	66.420	-0.028	-0.028	0.000	0.000	0.000	0.000
151	E	254	TYR	0	0.047	-0.002	65.921	0.052	0.052	0.000	0.000	0.000	0.000
152	E	255	TYR	0	0.045	0.028	66.547	0.030	0.030	0.000	0.000	0.000	0.000
153	E	256	GLN	0	0.039	0.006	60.721	-0.035	-0.035	0.000	0.000	0.000	0.000
154	E	257	THR	0	0.070	0.060	61.523	0.087	0.087	0.000	0.000	0.000	0.000
155	E	258	LYS	1	0.932	0.975	61.418	-4.734	-4.734	0.000	0.000	0.000	0.000
156	E	259	GLN	0	-0.050	-0.031	61.869	-0.003	-0.003	0.000	0.000	0.000	0.000
157	E	260	THR	0	0.048	0.003	56.903	0.054	0.054	0.000	0.000	0.000	0.000
158	E	261	LEU	0	0.020	0.001	57.454	0.086	0.086	0.000	0.000	0.000	0.000
159	E	262	LEU	0	-0.084	-0.021	57.775	0.042	0.042	0.000	0.000	0.000	0.000
160	E	263	ASP	-1	-0.875	-0.946	55.577	5.497	5.497	0.000	0.000	0.000	0.000
161	E	264	ILE	0	-0.028	-0.018	52.985	0.114	0.114	0.000	0.000	0.000	0.000
162	E	265	LYS	1	0.913	0.968	52.829	-5.245	-5.245	0.000	0.000	0.000	0.000
163	E	266	ASN	0	-0.101	-0.050	53.920	0.053	0.053	0.000	0.000	0.000	0.000
164	E	267	LEU	0	0.002	0.030	48.805	0.042	0.042	0.000	0.000	0.000	0.000
165	E	268	LYS	1	0.885	0.957	43.462	-6.877	-6.877	0.000	0.000	0.000	0.000
166	E	269	VAL	0	0.030	-0.007	42.489	-0.027	-0.027	0.000	0.000	0.000	0.000
167	E	270	THR	0	-0.071	-0.036	41.074	-0.007	-0.007	0.000	0.000	0.000	0.000
168	E	271	ALA	0	0.046	0.024	37.119	0.019	0.019	0.000	0.000	0.000	0.000
169	E	272	ASP	-1	-0.906	-0.967	35.928	7.839	7.839	0.000	0.000	0.000	0.000
170	E	273	THR	0	-0.029	-0.004	36.123	0.056	0.056	0.000	0.000	0.000	0.000
171	E	274	VAL	0	-0.043	-0.017	35.406	0.042	0.042	0.000	0.000	0.000	0.000
172	E	275	HIS	0	0.002	0.010	30.497	0.412	0.412	0.000	0.000	0.000	0.000
173	E	276	VAL	0	0.018	0.009	31.146	-0.208	-0.208	0.000	0.000	0.000	0.000
174	E	277	TYR	0	-0.001	-0.005	25.381	0.073	0.073	0.000	0.000	0.000	0.000
175	E	278	ARG	1	0.890	0.948	29.795	-9.137	-9.137	0.000	0.000	0.000	0.000
176	E	279	TYR	0	-0.022	-0.010	21.987	0.105	0.105	0.000	0.000	0.000	0.000
177	E	280	VAL	0	-0.043	-0.008	25.810	-0.400	-0.400	0.000	0.000	0.000	0.000
178	E	281	MET	0	-0.021	-0.018	21.077	0.040	0.040	0.000	0.000	0.000	0.000
179	E	282	LYS	1	0.968	0.990	21.590	-11.562	-11.562	0.000	0.000	0.000	0.000
180	E	283	PRO	0	-0.011	0.003	16.806	0.044	0.044	0.000	0.000	0.000	0.000
181	E	284	THR	0	0.044	0.027	14.951	0.125	0.125	0.000	0.000	0.000	0.000
182	E	285	LEU	0	0.011	0.019	11.610	0.720	0.720	0.000	0.000	0.000	0.000
183	E	286	PRO	0	-0.053	-0.005	8.878	-0.581	-0.581	0.000	0.000	0.000	0.000
184	E	287	VAL	0	0.030	0.005	10.319	0.564	0.564	0.000	0.000	0.000	0.000
185	E	288	ARG	1	0.845	0.924	8.256	-25.089	-25.089	0.000	0.000	0.000	0.000
186	E	289	ARG	1	0.959	0.982	2.462	-49.480	-48.042	0.449	-0.591	-1.296	0.000
187	E	290	ASP	-1	-0.768	-0.900	5.971	28.689	28.689	0.000	0.000	0.000	0.000
188	E	291	SER	0	-0.030	-0.007	5.936	4.032	4.032	0.000	0.000	0.000	0.000
189	E	292	PRO	0	0.016	0.011	6.940	-2.966	-2.966	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:54:GLU)