FMO DATABASE

FMODB ID: 9GN52

Calculation Name: 3X2R-D-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3X2R

Chain ID: D

ChEMBL ID:

UniProt ID: A0A0F6

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	195
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1707328.812594
FMO2-HF: Nuclear repulsion	1633627.720136
FMO2-HF: Total energy	-73701.092457
FMO2-MP2: Total energy	-73916.796794

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(D:47:ACE )

Summations of interaction energy for fragment #1(D:47:ACE )

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.
0.205	1.627	0.034	-0.636	-0.819	-0.002

Interaction energy analysis for fragmet #1(D:47:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / 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	D	49	ILE	0	0.059	0.057	3.889	0.947	1.574	-0.005	-0.248	-0.374	0.000
4	D	50	PHE	0	-0.029	-0.014	6.780	-0.054	-0.054	0.000	0.000	0.000	0.000
5	D	51	VAL	0	0.053	0.035	10.101	0.078	0.078	0.000	0.000	0.000	0.000
6	D	52	SER	0	-0.030	-0.029	12.857	0.003	0.003	0.000	0.000	0.000	0.000
7	D	53	VAL	0	0.007	0.005	16.555	0.008	0.008	0.000	0.000	0.000	0.000
8	D	54	TYR	0	0.014	0.008	19.244	0.001	0.001	0.000	0.000	0.000	0.000
9	D	55	ASN	0	0.011	-0.009	22.932	0.003	0.003	0.000	0.000	0.000	0.000
10	D	56	ILE	0	-0.005	0.022	22.554	-0.003	-0.003	0.000	0.000	0.000	0.000
11	D	57	GLN	0	-0.037	-0.014	25.511	0.001	0.001	0.000	0.000	0.000	0.000
12	D	58	ASP	-1	-0.836	-0.924	29.230	-0.076	-0.076	0.000	0.000	0.000	0.000
13	D	59	GLU	-1	-0.919	-0.969	30.992	-0.069	-0.069	0.000	0.000	0.000	0.000
14	D	60	THR	0	0.004	0.006	33.570	0.005	0.005	0.000	0.000	0.000	0.000
15	D	61	GLY	0	-0.015	0.000	35.539	0.004	0.004	0.000	0.000	0.000	0.000
16	D	62	GLN	0	-0.044	-0.024	37.981	0.006	0.006	0.000	0.000	0.000	0.000
17	D	63	PHE	0	-0.002	-0.018	39.204	-0.003	-0.003	0.000	0.000	0.000	0.000
18	D	64	LYS	1	0.888	0.952	39.858	0.060	0.060	0.000	0.000	0.000	0.000
19	D	65	PRO	0	0.045	0.034	43.285	0.002	0.002	0.000	0.000	0.000	0.000
20	D	66	TYR	0	0.024	0.020	46.880	-0.001	-0.001	0.000	0.000	0.000	0.000
21	D	67	PRO	0	0.004	-0.034	48.976	0.000	0.000	0.000	0.000	0.000	0.000
22	D	68	ALA	0	-0.062	-0.007	45.065	0.000	0.000	0.000	0.000	0.000	0.000
23	D	69	SER	0	0.053	0.030	45.513	0.002	0.002	0.000	0.000	0.000	0.000
24	D	70	ASN	0	0.070	0.041	45.275	-0.002	-0.002	0.000	0.000	0.000	0.000
25	D	71	PHE	0	-0.008	-0.011	43.432	0.000	0.000	0.000	0.000	0.000	0.000
26	D	72	SER	0	-0.100	-0.057	40.990	-0.003	-0.003	0.000	0.000	0.000	0.000
27	D	73	THR	0	0.071	0.042	35.875	0.003	0.003	0.000	0.000	0.000	0.000
28	D	74	ALA	0	-0.038	-0.021	38.231	0.000	0.000	0.000	0.000	0.000	0.000
29	D	75	VAL	0	0.018	0.002	31.956	-0.003	-0.003	0.000	0.000	0.000	0.000
30	D	76	PRO	0	-0.035	-0.007	30.407	0.001	0.001	0.000	0.000	0.000	0.000
31	D	77	GLN	0	0.063	0.018	31.176	-0.001	-0.001	0.000	0.000	0.000	0.000
32	D	78	SER	0	0.007	0.004	27.332	-0.002	-0.002	0.000	0.000	0.000	0.000
33	D	79	ALA	0	0.034	0.024	24.755	-0.014	-0.014	0.000	0.000	0.000	0.000
34	D	80	THR	0	0.006	-0.003	22.038	0.007	0.007	0.000	0.000	0.000	0.000
35	D	81	ALA	0	0.016	0.024	21.995	-0.005	-0.005	0.000	0.000	0.000	0.000
36	D	82	MET	0	-0.001	-0.001	20.883	-0.023	-0.023	0.000	0.000	0.000	0.000
37	D	83	LEU	0	0.054	0.041	17.775	-0.020	-0.020	0.000	0.000	0.000	0.000
38	D	84	VAL	0	0.023	0.009	16.934	-0.043	-0.043	0.000	0.000	0.000	0.000
39	D	85	THR	0	0.024	-0.024	16.244	-0.048	-0.048	0.000	0.000	0.000	0.000
40	D	86	ALA	0	0.054	0.048	16.812	-0.031	-0.031	0.000	0.000	0.000	0.000
41	D	87	LEU	0	-0.010	-0.012	13.028	-0.054	-0.054	0.000	0.000	0.000	0.000
42	D	88	LYS	1	0.911	0.955	11.540	0.419	0.419	0.000	0.000	0.000	0.000
43	D	89	ASP	-1	-0.927	-0.971	12.260	-0.457	-0.457	0.000	0.000	0.000	0.000
44	D	90	SER	0	-0.019	0.002	12.147	0.014	0.014	0.000	0.000	0.000	0.000
45	D	91	ARG	1	0.728	0.890	7.944	0.441	0.441	0.000	0.000	0.000	0.000
46	D	92	TRP	0	0.061	-0.006	3.689	-0.985	-0.190	0.039	-0.388	-0.445	-0.002
47	D	93	PHE	0	0.073	0.030	6.227	0.253	0.253	0.000	0.000	0.000	0.000
48	D	94	ILE	0	-0.124	-0.058	7.526	0.013	0.013	0.000	0.000	0.000	0.000
49	D	95	PRO	0	0.049	0.024	10.069	0.102	0.102	0.000	0.000	0.000	0.000
50	D	96	LEU	0	-0.034	-0.023	12.679	0.017	0.017	0.000	0.000	0.000	0.000
51	D	97	GLU	-1	-0.912	-0.961	15.456	-0.124	-0.124	0.000	0.000	0.000	0.000
52	D	98	ARG	1	0.841	0.923	17.060	0.147	0.147	0.000	0.000	0.000	0.000
53	D	99	GLN	0	0.092	0.080	21.714	0.001	0.001	0.000	0.000	0.000	0.000
54	D	100	GLY	0	-0.005	-0.006	24.381	0.010	0.010	0.000	0.000	0.000	0.000
55	D	101	LEU	0	-0.003	-0.011	22.822	0.002	0.002	0.000	0.000	0.000	0.000
56	D	102	GLN	0	0.036	0.017	24.908	0.004	0.004	0.000	0.000	0.000	0.000
57	D	103	ASN	0	0.049	0.008	27.472	0.011	0.011	0.000	0.000	0.000	0.000
58	D	104	LEU	0	0.054	0.046	20.717	0.006	0.006	0.000	0.000	0.000	0.000
59	D	105	LEU	0	-0.014	-0.024	25.253	0.007	0.007	0.000	0.000	0.000	0.000
60	D	106	ASN	0	-0.031	-0.025	27.249	0.010	0.010	0.000	0.000	0.000	0.000
61	D	107	GLU	-1	-0.853	-0.920	26.718	-0.058	-0.058	0.000	0.000	0.000	0.000
62	D	108	ARG	1	0.915	0.954	21.348	0.064	0.064	0.000	0.000	0.000	0.000
63	D	109	LYS	1	0.867	0.944	27.493	0.049	0.049	0.000	0.000	0.000	0.000
64	D	110	ILE	0	0.042	0.033	31.099	0.005	0.005	0.000	0.000	0.000	0.000
65	D	111	ILE	0	-0.030	-0.016	25.860	0.003	0.003	0.000	0.000	0.000	0.000
66	D	112	ARG	1	0.911	0.948	26.439	0.034	0.034	0.000	0.000	0.000	0.000
67	D	113	ALA	0	0.025	0.019	30.874	0.003	0.003	0.000	0.000	0.000	0.000
68	D	114	ALA	0	-0.027	-0.012	32.575	0.002	0.002	0.000	0.000	0.000	0.000
69	D	115	GLN	0	-0.087	-0.040	27.518	0.004	0.004	0.000	0.000	0.000	0.000
70	D	116	GLU	-1	-0.969	-0.973	33.256	-0.010	-0.010	0.000	0.000	0.000	0.000
71	D	117	NME	0	-0.021	0.000	36.197	0.001	0.001	0.000	0.000	0.000	0.000
72	D	128	ACE	0	0.024	0.002	19.540	0.000	0.000	0.000	0.000	0.000	0.000
73	D	129	GLN	0	0.021	0.002	20.439	-0.001	-0.001	0.000	0.000	0.000	0.000
74	D	130	SER	0	-0.020	-0.009	19.799	-0.001	-0.001	0.000	0.000	0.000	0.000
75	D	131	LEU	0	-0.028	-0.025	18.741	-0.009	-0.009	0.000	0.000	0.000	0.000
76	D	132	THR	0	-0.012	0.011	12.879	0.009	0.009	0.000	0.000	0.000	0.000
77	D	133	ALA	0	0.065	0.024	15.164	-0.019	-0.019	0.000	0.000	0.000	0.000
78	D	134	ALA	0	-0.012	-0.018	13.089	-0.021	-0.021	0.000	0.000	0.000	0.000
79	D	135	ASN	0	0.031	0.012	12.268	0.008	0.008	0.000	0.000	0.000	0.000
80	D	136	ILE	0	0.002	0.013	11.568	0.009	0.009	0.000	0.000	0.000	0.000
81	D	137	MET	0	0.013	0.000	14.361	-0.032	-0.032	0.000	0.000	0.000	0.000
82	D	138	VAL	0	-0.046	-0.011	15.441	0.001	0.001	0.000	0.000	0.000	0.000
83	D	139	GLU	-1	-0.895	-0.961	18.109	-0.100	-0.100	0.000	0.000	0.000	0.000
84	D	140	GLY	0	-0.028	-0.016	21.814	-0.009	-0.009	0.000	0.000	0.000	0.000
85	D	141	SER	0	-0.031	-0.033	24.522	-0.002	-0.002	0.000	0.000	0.000	0.000
86	D	142	ILE	0	-0.032	-0.026	27.000	-0.005	-0.005	0.000	0.000	0.000	0.000
87	D	143	ILE	0	0.013	0.004	29.145	0.006	0.006	0.000	0.000	0.000	0.000
88	D	144	GLY	0	0.018	0.011	31.155	0.006	0.006	0.000	0.000	0.000	0.000
89	D	145	TYR	0	-0.141	-0.143	33.392	-0.006	-0.006	0.000	0.000	0.000	0.000
90	D	146	GLU	-1	-0.915	-0.954	36.041	-0.049	-0.049	0.000	0.000	0.000	0.000
91	D	147	SER	0	0.102	0.053	39.107	-0.002	-0.002	0.000	0.000	0.000	0.000
92	D	148	ASN	0	0.008	-0.019	41.911	0.000	0.000	0.000	0.000	0.000	0.000
93	D	149	VAL	0	-0.012	0.016	39.171	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	150	LYS	1	0.874	0.951	41.870	0.042	0.042	0.000	0.000	0.000	0.000
95	D	151	SER	0	0.011	-0.005	43.303	-0.001	-0.001	0.000	0.000	0.000	0.000
96	D	152	GLY	0	-0.036	-0.012	45.941	0.002	0.002	0.000	0.000	0.000	0.000
97	D	153	GLY	0	0.032	0.010	48.610	-0.002	-0.002	0.000	0.000	0.000	0.000
98	D	154	VAL	0	-0.065	-0.014	50.816	0.002	0.002	0.000	0.000	0.000	0.000
99	D	155	GLY	0	0.087	0.027	53.941	-0.001	-0.001	0.000	0.000	0.000	0.000
100	D	156	ALA	0	-0.065	-0.018	56.678	0.001	0.001	0.000	0.000	0.000	0.000
101	D	157	ARG	1	0.967	0.981	60.135	0.021	0.021	0.000	0.000	0.000	0.000
102	D	158	TYR	0	0.001	0.018	63.028	0.001	0.001	0.000	0.000	0.000	0.000
103	D	159	PHE	0	0.021	0.041	65.851	0.000	0.000	0.000	0.000	0.000	0.000
104	D	160	GLY	0	0.010	-0.037	67.427	0.000	0.000	0.000	0.000	0.000	0.000
105	D	161	ILE	0	-0.038	-0.022	61.284	0.000	0.000	0.000	0.000	0.000	0.000
106	D	162	GLY	0	-0.005	-0.007	61.339	0.000	0.000	0.000	0.000	0.000	0.000
107	D	163	ALA	0	-0.005	-0.008	56.065	0.000	0.000	0.000	0.000	0.000	0.000
108	D	164	ASP	-1	-0.923	-0.967	54.773	-0.030	-0.030	0.000	0.000	0.000	0.000
109	D	165	THR	0	-0.035	-0.011	48.955	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	166	GLN	0	0.046	0.012	49.418	0.000	0.000	0.000	0.000	0.000	0.000
111	D	167	TYR	0	-0.010	-0.005	43.069	-0.002	-0.002	0.000	0.000	0.000	0.000
112	D	168	GLN	0	0.016	-0.001	43.559	0.001	0.001	0.000	0.000	0.000	0.000
113	D	169	LEU	0	-0.055	-0.025	38.877	-0.002	-0.002	0.000	0.000	0.000	0.000
114	D	170	ASP	-1	-0.712	-0.787	37.540	-0.055	-0.055	0.000	0.000	0.000	0.000
115	D	171	GLN	0	-0.062	-0.037	34.330	0.000	0.000	0.000	0.000	0.000	0.000
116	D	172	ILE	0	-0.006	-0.002	30.213	0.000	0.000	0.000	0.000	0.000	0.000
117	D	173	ALA	0	-0.031	-0.019	29.671	-0.004	-0.004	0.000	0.000	0.000	0.000
118	D	174	VAL	0	-0.027	-0.009	24.256	0.001	0.001	0.000	0.000	0.000	0.000
119	D	175	ASN	0	0.007	-0.023	25.235	0.000	0.000	0.000	0.000	0.000	0.000
120	D	176	LEU	0	-0.011	0.006	19.167	-0.007	-0.007	0.000	0.000	0.000	0.000
121	D	177	ARG	1	0.973	0.967	20.857	0.102	0.102	0.000	0.000	0.000	0.000
122	D	178	VAL	0	-0.001	0.023	14.590	-0.017	-0.017	0.000	0.000	0.000	0.000
123	D	179	VAL	0	0.027	0.016	17.731	0.023	0.023	0.000	0.000	0.000	0.000
124	D	180	ASN	0	0.005	0.000	16.642	-0.014	-0.014	0.000	0.000	0.000	0.000
125	D	181	VAL	0	-0.014	-0.005	16.873	0.003	0.003	0.000	0.000	0.000	0.000
126	D	182	SER	0	-0.059	-0.024	17.212	0.015	0.015	0.000	0.000	0.000	0.000
127	D	183	THR	0	0.004	-0.017	19.661	0.000	0.000	0.000	0.000	0.000	0.000
128	D	184	GLY	0	0.000	0.014	21.234	0.000	0.000	0.000	0.000	0.000	0.000
129	D	185	GLU	-1	-0.964	-0.969	21.411	-0.007	-0.007	0.000	0.000	0.000	0.000
130	D	186	ILE	0	-0.003	-0.015	20.665	-0.010	-0.010	0.000	0.000	0.000	0.000
131	D	187	LEU	0	-0.041	-0.015	15.462	0.008	0.008	0.000	0.000	0.000	0.000
132	D	188	SER	0	0.019	0.004	17.143	0.002	0.002	0.000	0.000	0.000	0.000
133	D	189	SER	0	-0.041	-0.026	19.954	-0.004	-0.004	0.000	0.000	0.000	0.000
134	D	190	VAL	0	0.032	0.026	20.422	0.008	0.008	0.000	0.000	0.000	0.000
135	D	191	ASN	0	0.034	0.031	23.379	-0.010	-0.010	0.000	0.000	0.000	0.000
136	D	192	THR	0	-0.052	-0.013	23.081	0.005	0.005	0.000	0.000	0.000	0.000
137	D	193	SER	0	0.029	-0.024	26.339	0.004	0.004	0.000	0.000	0.000	0.000
138	D	194	LYS	1	0.847	0.980	25.265	0.122	0.122	0.000	0.000	0.000	0.000
139	D	195	THR	0	0.010	-0.004	30.333	0.003	0.003	0.000	0.000	0.000	0.000
140	D	196	ILE	0	-0.028	-0.027	33.550	-0.004	-0.004	0.000	0.000	0.000	0.000
141	D	197	LEU	0	0.001	0.016	35.748	0.004	0.004	0.000	0.000	0.000	0.000
142	D	198	SER	0	0.020	0.014	38.454	-0.001	-0.001	0.000	0.000	0.000	0.000
143	D	199	TYR	0	-0.014	-0.019	40.537	0.003	0.003	0.000	0.000	0.000	0.000
144	D	200	GLU	-1	-0.885	-0.940	44.562	-0.040	-0.040	0.000	0.000	0.000	0.000
145	D	201	VAL	0	-0.037	-0.021	47.494	0.001	0.001	0.000	0.000	0.000	0.000
146	D	202	GLN	0	0.023	0.011	50.159	-0.001	-0.001	0.000	0.000	0.000	0.000
147	D	203	ALA	0	-0.012	-0.008	53.720	0.001	0.001	0.000	0.000	0.000	0.000
148	D	204	GLY	0	0.051	0.031	56.678	0.000	0.000	0.000	0.000	0.000	0.000
149	D	205	VAL	0	-0.080	-0.045	60.158	0.001	0.001	0.000	0.000	0.000	0.000
150	D	206	PHE	0	0.034	0.030	63.754	0.000	0.000	0.000	0.000	0.000	0.000
151	D	207	ARG	1	0.842	0.916	67.035	0.019	0.019	0.000	0.000	0.000	0.000
152	D	208	PHE	0	0.062	0.024	70.153	0.000	0.000	0.000	0.000	0.000	0.000
153	D	209	ILE	0	-0.044	-0.019	72.858	0.000	0.000	0.000	0.000	0.000	0.000
154	D	210	ASP	-1	-0.824	-0.886	76.292	-0.015	-0.015	0.000	0.000	0.000	0.000
155	D	211	TYR	0	-0.076	-0.061	79.096	0.000	0.000	0.000	0.000	0.000	0.000
156	D	212	GLN	0	-0.001	0.014	77.710	0.000	0.000	0.000	0.000	0.000	0.000
157	D	213	ARG	1	0.857	0.898	75.741	0.015	0.015	0.000	0.000	0.000	0.000
158	D	214	LEU	0	0.011	0.014	71.444	0.000	0.000	0.000	0.000	0.000	0.000
159	D	215	LEU	0	-0.024	-0.003	66.499	0.000	0.000	0.000	0.000	0.000	0.000
160	D	216	GLU	-1	-0.887	-0.957	65.143	-0.023	-0.023	0.000	0.000	0.000	0.000
161	D	217	GLY	0	-0.012	0.001	62.257	0.000	0.000	0.000	0.000	0.000	0.000
162	D	218	GLU	-1	-0.922	-0.959	58.115	-0.027	-0.027	0.000	0.000	0.000	0.000
163	D	219	VAL	0	-0.039	-0.016	54.016	-0.001	-0.001	0.000	0.000	0.000	0.000
164	D	220	GLY	0	0.052	0.012	52.235	0.001	0.001	0.000	0.000	0.000	0.000
165	D	221	TYR	0	-0.073	-0.022	42.002	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	222	THR	0	0.022	0.010	46.034	0.000	0.000	0.000	0.000	0.000	0.000
167	D	223	SER	0	-0.030	-0.001	39.825	-0.002	-0.002	0.000	0.000	0.000	0.000
168	D	224	ASN	0	0.039	0.000	39.976	0.002	0.002	0.000	0.000	0.000	0.000
169	D	225	GLU	-1	-0.917	-0.953	34.415	-0.080	-0.080	0.000	0.000	0.000	0.000
170	D	226	PRO	0	0.005	-0.007	32.617	0.000	0.000	0.000	0.000	0.000	0.000
171	D	227	VAL	0	0.079	0.052	32.323	-0.008	-0.008	0.000	0.000	0.000	0.000
172	D	228	MET	0	0.001	-0.013	29.170	-0.006	-0.006	0.000	0.000	0.000	0.000
173	D	229	LEU	0	-0.005	-0.005	28.179	-0.010	-0.010	0.000	0.000	0.000	0.000
174	D	230	CYS	0	0.004	0.020	27.739	-0.008	-0.008	0.000	0.000	0.000	0.000
175	D	231	LEU	0	0.032	0.016	26.298	-0.005	-0.005	0.000	0.000	0.000	0.000
176	D	232	MET	0	0.033	0.009	23.014	-0.015	-0.015	0.000	0.000	0.000	0.000
177	D	233	SER	0	0.003	0.016	23.346	-0.012	-0.012	0.000	0.000	0.000	0.000
178	D	234	ALA	0	0.009	0.004	23.710	-0.009	-0.009	0.000	0.000	0.000	0.000
179	D	235	ILE	0	0.005	0.007	20.596	-0.006	-0.006	0.000	0.000	0.000	0.000
180	D	236	GLU	-1	-0.919	-0.958	19.367	-0.224	-0.224	0.000	0.000	0.000	0.000
181	D	237	THR	0	-0.034	-0.058	18.921	-0.011	-0.011	0.000	0.000	0.000	0.000
182	D	238	GLY	0	0.028	0.014	20.099	0.001	0.001	0.000	0.000	0.000	0.000
183	D	239	VAL	0	0.016	-0.005	14.542	-0.006	-0.006	0.000	0.000	0.000	0.000
184	D	240	ILE	0	-0.032	-0.010	15.350	-0.026	-0.026	0.000	0.000	0.000	0.000
185	D	241	PHE	0	-0.041	-0.024	16.152	0.005	0.005	0.000	0.000	0.000	0.000
186	D	242	LEU	0	0.005	0.012	15.476	0.010	0.010	0.000	0.000	0.000	0.000
187	D	243	ILE	0	-0.024	-0.006	10.745	-0.008	-0.008	0.000	0.000	0.000	0.000
188	D	244	ASN	0	-0.004	-0.024	12.764	0.005	0.005	0.000	0.000	0.000	0.000
189	D	245	ASP	-1	-0.905	-0.942	15.216	-0.077	-0.077	0.000	0.000	0.000	0.000
190	D	246	GLY	0	-0.023	-0.012	12.491	0.024	0.024	0.000	0.000	0.000	0.000
191	D	247	ILE	0	-0.070	-0.034	11.183	0.042	0.042	0.000	0.000	0.000	0.000
192	D	248	ASP	-1	-0.969	-0.975	12.774	0.000	0.000	0.000	0.000	0.000	0.000
193	D	249	ARG	1	0.855	0.967	13.881	0.063	0.063	0.000	0.000	0.000	0.000
194	D	250	GLY	0	-0.027	-0.019	11.878	0.022	0.022	0.000	0.000	0.000	0.000
195	D	251	NME	0	-0.013	-0.023	8.730	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:47:ACE )