FMO DATABASE

FMODB ID: 5J9KZ

Calculation Name: 4NN1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NN1

Chain ID: A

ChEMBL ID:

UniProt ID: O86312

Base Structure: X-ray

Registration Date: 2023-09-20

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2085893.477285
FMO2-HF: Nuclear repulsion	2006312.528294
FMO2-HF: Total energy	-79580.948991
FMO2-MP2: Total energy	-79810.698029

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:6:LEU)

Summations of interaction energy for fragment #1(A:6:LEU)

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.
-15.529	-10.075	1.63	-2.712	-4.373	0.024

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.018

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	A	8	ALA	0	0.025	0.006	2.686	-4.825	-1.756	1.341	-1.808	-2.603	0.014
4	A	9	HIS	0	0.070	0.034	2.964	-5.900	-4.292	0.235	-0.604	-1.239	0.008
5	A	10	ALA	0	0.001	-0.002	4.793	-1.406	-1.256	-0.001	-0.025	-0.124	0.000
6	A	11	ARG	1	1.018	1.017	6.765	-1.483	-1.483	0.000	0.000	0.000	0.000
7	A	12	ILE	0	-0.005	0.014	7.708	-0.441	-0.441	0.000	0.000	0.000	0.000
8	A	13	ARG	1	0.944	0.972	7.715	-0.660	-0.660	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.987	-0.987	10.626	0.364	0.364	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.068	0.028	12.455	-0.119	-0.119	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.019	-0.019	13.745	-0.103	-0.103	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.015	0.015	13.893	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.859	-0.925	16.958	0.308	0.308	0.000	0.000	0.000	0.000
14	A	19	GLN	0	-0.040	-0.027	18.059	-0.077	-0.077	0.000	0.000	0.000	0.000
15	A	20	PHE	0	-0.041	-0.038	17.229	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	21	GLY	0	0.031	0.025	20.770	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.892	0.953	21.881	-0.294	-0.294	0.000	0.000	0.000	0.000
18	A	23	HIS	0	-0.033	-0.022	23.529	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	24	GLY	0	0.040	0.042	24.523	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	25	PHE	0	0.065	0.011	20.926	0.023	0.023	0.000	0.000	0.000	0.000
21	A	26	GLY	0	-0.112	-0.055	23.292	0.016	0.016	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.043	0.037	20.789	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	28	GLY	0	0.020	0.007	22.161	0.008	0.008	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.081	0.020	17.122	0.025	0.025	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.932	0.963	17.463	-0.264	-0.264	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.076	0.044	18.934	0.022	0.022	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.017	0.003	14.317	0.023	0.023	0.000	0.000	0.000	0.000
28	A	33	ALA	0	-0.041	-0.025	13.898	0.074	0.074	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.935	-0.973	14.667	0.448	0.448	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.026	-0.004	16.650	0.013	0.013	0.000	0.000	0.000	0.000
31	A	36	ALA	0	-0.016	-0.013	11.342	0.019	0.019	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.021	0.017	12.374	0.103	0.103	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.064	-0.042	9.412	0.127	0.127	0.000	0.000	0.000	0.000
34	A	39	SER	0	0.023	0.015	12.855	-0.117	-0.117	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.066	0.002	13.399	0.087	0.087	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.009	-0.002	14.529	0.008	0.008	0.000	0.000	0.000	0.000
37	A	42	LEU	0	0.024	0.011	7.305	-0.085	-0.085	0.000	0.000	0.000	0.000
38	A	43	VAL	0	0.049	0.019	9.469	0.197	0.197	0.000	0.000	0.000	0.000
39	A	44	ILE	0	-0.035	-0.020	11.255	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	45	HIS	0	-0.041	-0.014	9.547	-0.089	-0.089	0.000	0.000	0.000	0.000
41	A	46	HIS	0	-0.063	-0.022	3.044	-0.700	-0.073	0.055	-0.275	-0.407	0.002
42	A	47	PHE	0	-0.009	-0.017	8.322	-0.174	-0.174	0.000	0.000	0.000	0.000
43	A	48	GLY	0	0.018	0.034	11.497	-0.118	-0.118	0.000	0.000	0.000	0.000
44	A	49	SER	0	-0.019	-0.018	14.336	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.952	0.966	16.041	-0.218	-0.218	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.933	-0.960	18.072	0.181	0.181	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.000	-0.004	15.494	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.005	0.000	12.287	0.014	0.014	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.963	0.994	14.649	-0.179	-0.179	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.946	0.963	16.357	-0.115	-0.115	0.000	0.000	0.000	0.000
51	A	56	ALA	0	-0.007	0.006	11.319	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	57	CYS	0	-0.070	-0.032	12.741	0.029	0.029	0.000	0.000	0.000	0.000
53	A	58	ASP	-1	-0.796	-0.847	14.912	0.151	0.151	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.918	-0.970	14.211	0.066	0.066	0.000	0.000	0.000	0.000
55	A	60	PHE	0	0.012	-0.008	10.567	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	61	VAL	0	0.048	0.029	14.016	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	62	ALA	0	-0.016	-0.016	17.352	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	63	GLU	-1	-0.858	-0.939	13.961	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.954	-0.969	13.677	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	65	ILE	0	-0.025	-0.015	17.000	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	66	ARG	1	0.824	0.940	17.783	0.067	0.067	0.000	0.000	0.000	0.000
62	A	67	SER	0	-0.017	-0.017	16.775	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	68	SER	0	-0.029	0.005	19.415	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.970	0.965	21.606	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.033	0.007	22.588	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	71	ALA	0	-0.023	0.001	22.051	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	72	ALA	0	-0.020	-0.003	24.075	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.003	0.003	27.150	0.001	0.001	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.932	0.986	24.826	0.091	0.091	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.027	0.008	27.693	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.017	-0.003	29.648	0.008	0.008	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.866	-0.934	30.319	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	78	PRO	0	0.046	0.016	30.920	0.000	0.000	0.000	0.000	0.000	0.000
74	A	79	THR	0	0.019	-0.003	30.490	0.006	0.006	0.000	0.000	0.000	0.000
75	A	80	THR	0	-0.024	-0.008	26.282	0.005	0.005	0.000	0.000	0.000	0.000
76	A	81	TRP	0	-0.005	0.012	27.026	0.008	0.008	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.026	-0.012	29.417	0.007	0.007	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.003	0.000	26.094	0.006	0.006	0.000	0.000	0.000	0.000
79	A	84	GLN	0	0.007	-0.025	24.065	0.007	0.007	0.000	0.000	0.000	0.000
80	A	85	MET	0	-0.043	-0.022	26.075	0.011	0.011	0.000	0.000	0.000	0.000
81	A	86	ALA	0	-0.028	0.003	26.980	0.007	0.007	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.881	-0.939	22.492	0.038	0.038	0.000	0.000	0.000	0.000
83	A	88	ILE	0	0.012	0.057	24.091	0.013	0.013	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.852	-0.952	25.751	0.081	0.081	0.000	0.000	0.000	0.000
85	A	90	SER	0	-0.136	-0.118	20.700	0.016	0.016	0.000	0.000	0.000	0.000
86	A	91	TYR	0	0.037	0.017	20.404	0.020	0.020	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.014	0.003	22.042	0.009	0.009	0.000	0.000	0.000	0.000
88	A	93	PRO	0	-0.016	-0.005	18.493	0.008	0.008	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.033	0.007	17.084	0.015	0.015	0.000	0.000	0.000	0.000
90	A	95	MET	0	0.014	0.011	20.078	0.002	0.002	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.026	0.027	22.731	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	97	TYR	0	-0.055	-0.103	18.705	0.012	0.012	0.000	0.000	0.000	0.000
93	A	98	LEU	0	-0.020	-0.025	21.872	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	99	VAL	0	0.025	-0.002	23.555	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	100	ARG	1	0.836	0.930	24.217	-0.178	-0.178	0.000	0.000	0.000	0.000
96	A	101	SER	0	-0.026	-0.010	22.632	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	102	MET	0	-0.031	0.005	25.403	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	103	GLN	0	0.056	0.017	28.933	0.003	0.003	0.000	0.000	0.000	0.000
99	A	104	SER	0	-0.064	-0.016	26.819	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.032	0.031	27.741	0.006	0.006	0.000	0.000	0.000	0.000
101	A	106	GLY	0	-0.072	-0.054	28.190	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.832	-0.943	27.445	0.074	0.074	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.003	-0.005	20.649	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	109	ALA	0	0.002	0.007	23.636	0.001	0.001	0.000	0.000	0.000	0.000
105	A	110	LYS	1	0.889	0.947	25.623	-0.071	-0.071	0.000	0.000	0.000	0.000
106	A	111	MET	0	-0.017	-0.013	22.919	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.002	0.021	20.544	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	113	TRP	0	0.029	0.013	23.702	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	114	GLN	0	-0.008	-0.006	26.673	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	115	LYS	1	0.974	1.019	16.988	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	116	MET	0	-0.042	-0.031	22.615	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	117	ILE	0	-0.028	-0.013	24.487	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.845	-0.923	25.236	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	119	ASN	0	0.000	-0.013	20.375	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.010	0.000	24.531	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	121	GLU	-1	-0.873	-0.933	27.616	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.923	-0.962	23.098	-0.068	-0.068	0.000	0.000	0.000	0.000
118	A	123	TYR	0	0.072	0.020	23.999	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.037	-0.016	26.953	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.887	-0.933	30.076	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.947	-0.983	24.278	-0.078	-0.078	0.000	0.000	0.000	0.000
122	A	127	GLY	0	0.027	0.016	29.164	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.051	-0.026	31.275	0.001	0.001	0.000	0.000	0.000	0.000
124	A	129	ARG	1	0.816	0.905	28.173	0.060	0.060	0.000	0.000	0.000	0.000
125	A	130	ALA	0	-0.048	-0.019	30.857	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	131	GLY	0	-0.016	0.005	32.981	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	THR	0	-0.044	-0.029	31.999	0.004	0.004	0.000	0.000	0.000	0.000
128	A	133	VAL	0	-0.021	-0.004	32.920	0.005	0.005	0.000	0.000	0.000	0.000
129	A	134	LYS	1	1.003	1.000	36.104	0.008	0.008	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.093	0.057	38.022	0.002	0.002	0.000	0.000	0.000	0.000
131	A	136	SER	0	-0.008	-0.015	38.323	0.003	0.003	0.000	0.000	0.000	0.000
132	A	137	ARG	1	0.965	0.989	40.164	0.003	0.003	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.864	-0.947	39.199	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	139	PRO	0	0.006	0.004	35.263	0.003	0.003	0.000	0.000	0.000	0.000
135	A	140	ARG	1	0.882	0.942	29.771	0.004	0.004	0.000	0.000	0.000	0.000
136	A	141	ALA	0	0.014	0.009	34.872	0.004	0.004	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.796	0.887	35.508	0.015	0.015	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.057	0.012	31.285	0.003	0.003	0.000	0.000	0.000	0.000
139	A	144	ARG	1	0.931	0.982	32.661	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.018	0.004	33.955	0.005	0.005	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.033	0.021	33.577	0.003	0.003	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.008	0.013	29.870	0.003	0.003	0.000	0.000	0.000	0.000
143	A	148	ILE	0	-0.047	-0.030	31.609	0.006	0.006	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.021	-0.027	33.894	0.004	0.004	0.000	0.000	0.000	0.000
145	A	150	GLY	0	0.040	0.035	32.665	0.003	0.003	0.000	0.000	0.000	0.000
146	A	151	GLY	0	-0.033	-0.021	30.374	0.004	0.004	0.000	0.000	0.000	0.000
147	A	152	GLY	0	-0.022	-0.020	31.005	0.006	0.006	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.022	0.016	33.796	0.002	0.002	0.000	0.000	0.000	0.000
149	A	154	PHE	0	0.020	0.003	28.093	0.004	0.004	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.036	-0.030	29.117	0.006	0.006	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.003	-0.006	32.524	0.003	0.003	0.000	0.000	0.000	0.000
152	A	157	TYR	0	-0.067	-0.031	34.268	0.002	0.002	0.000	0.000	0.000	0.000
153	A	158	LEU	0	0.009	-0.004	29.872	0.001	0.001	0.000	0.000	0.000	0.000
154	A	159	GLN	0	-0.067	-0.030	34.300	0.001	0.001	0.000	0.000	0.000	0.000
155	A	160	MET	0	-0.056	-0.032	36.391	0.001	0.001	0.000	0.000	0.000	0.000
156	A	161	HIS	0	-0.018	-0.013	35.478	0.001	0.001	0.000	0.000	0.000	0.000
157	A	162	GLU	-1	-0.898	-0.944	37.775	0.059	0.059	0.000	0.000	0.000	0.000
158	A	163	ASN	0	-0.009	-0.007	33.747	0.006	0.006	0.000	0.000	0.000	0.000
159	A	164	PRO	0	0.027	0.012	33.789	0.006	0.006	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.113	-0.063	30.265	0.008	0.008	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.901	-0.942	29.146	0.119	0.119	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.025	-0.032	26.030	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	168	ARG	1	0.945	0.971	23.587	-0.123	-0.123	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.048	0.050	28.278	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.034	0.020	30.762	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.060	-0.031	25.704	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	172	ARG	1	0.867	0.958	30.188	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	173	ASP	-1	-0.784	-0.885	32.353	0.055	0.055	0.000	0.000	0.000	0.000
169	A	174	TYR	0	-0.011	0.010	31.941	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	175	ALA	0	-0.047	-0.033	31.856	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	176	HIS	0	-0.068	-0.022	33.806	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.862	-0.939	37.238	0.038	0.038	0.000	0.000	0.000	0.000
173	A	178	MET	0	-0.051	-0.038	35.535	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	179	VAL	0	0.018	0.018	33.533	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.032	0.042	36.211	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	181	PRO	0	0.066	0.038	39.672	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	182	SER	0	-0.079	-0.062	36.718	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.012	-0.018	35.395	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.913	-0.942	38.845	0.007	0.007	0.000	0.000	0.000	0.000
180	A	185	VAL	0	0.018	0.017	41.240	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	186	TYR	0	-0.119	-0.080	35.479	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.078	-0.022	39.975	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.941	-0.976	41.910	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	189	GLY	0	-0.098	-0.028	44.098	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	LEU	0	-0.019	-0.027	45.348	0.001	0.001	0.000	0.000	0.000	0.000
186	A	191	LEU	0	-0.044	-0.029	47.607	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.040	0.028	50.460	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	193	ASP	-1	-0.855	-0.941	53.383	0.001	0.001	0.000	0.000	0.000	0.000
189	A	194	ARG	1	0.861	0.930	49.249	0.006	0.006	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.073	0.059	52.771	0.000	0.000	0.000	0.000	0.000	0.000
191	A	196	MET	0	0.030	0.004	52.068	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	TYR	0	-0.016	-0.013	45.520	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	GLU	-1	-0.924	-0.980	50.699	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.000	0.009	53.492	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	PHE	0	0.018	-0.002	50.201	0.000	0.000	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.027	-0.016	47.809	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	ALA	0	-0.017	-0.002	51.042	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.923	-0.965	53.316	0.004	0.004	0.000	0.000	0.000	0.000
199	A	204	ALA	0	-0.022	-0.018	49.323	0.000	0.000	0.000	0.000	0.000	0.000
200	A	205	GLN	0	-0.080	-0.037	49.566	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	206	GLN	0	-0.028	-0.014	52.341	0.000	0.000	0.000	0.000	0.000	0.000
202	A	207	GLY	0	-0.007	-0.003	52.955	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.970	-0.983	47.265	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	209	ALA	0	-0.063	-0.015	51.605	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	210	HIS	0	-0.047	-0.011	54.901	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)