FMO DATABASE

FMODB ID: 63J3Z

Calculation Name: 3FD9-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FD9

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	241
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2795983.741441
FMO2-HF: Nuclear repulsion	2699494.058923
FMO2-HF: Total energy	-96489.682518
FMO2-MP2: Total energy	-96769.65628

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:36:ACE )

Summations of interaction energy for fragment #1(A:36: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.
0.184	1.076	-0.007	-0.42	-0.466	-0.001

Interaction energy analysis for fragmet #1(A:36:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.011

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	38	SER	0	0.007	0.015	3.813	1.099	1.991	-0.007	-0.420	-0.466	-0.001
4	A	39	SER	0	0.018	-0.004	6.227	-0.051	-0.051	0.000	0.000	0.000	0.000
5	A	40	SER	0	-0.015	-0.015	8.123	0.075	0.075	0.000	0.000	0.000	0.000
6	A	41	LEU	0	0.074	0.049	4.939	0.011	0.011	0.000	0.000	0.000	0.000
7	A	42	TYR	0	0.005	-0.007	8.813	0.172	0.172	0.000	0.000	0.000	0.000
8	A	43	ARG	1	0.824	0.901	11.832	0.321	0.321	0.000	0.000	0.000	0.000
9	A	44	GLU	-1	-0.927	-0.968	10.963	-0.267	-0.267	0.000	0.000	0.000	0.000
10	A	45	SER	0	-0.001	0.011	12.168	0.039	0.039	0.000	0.000	0.000	0.000
11	A	46	GLY	0	-0.055	-0.019	14.588	0.023	0.023	0.000	0.000	0.000	0.000
12	A	47	ILE	0	0.011	0.028	14.081	0.018	0.018	0.000	0.000	0.000	0.000
13	A	48	ILE	0	0.037	0.023	14.315	0.038	0.038	0.000	0.000	0.000	0.000
14	A	49	SER	0	-0.015	-0.013	16.983	0.017	0.017	0.000	0.000	0.000	0.000
15	A	50	ALA	0	0.042	0.001	18.690	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	51	ARG	1	0.974	0.981	19.704	0.122	0.122	0.000	0.000	0.000	0.000
17	A	52	GLN	0	-0.046	-0.023	19.833	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	53	LEU	0	0.067	0.038	13.893	0.000	0.000	0.000	0.000	0.000	0.000
19	A	54	ALA	0	0.023	0.018	17.932	0.010	0.010	0.000	0.000	0.000	0.000
20	A	55	LEU	0	-0.050	-0.016	20.475	0.013	0.013	0.000	0.000	0.000	0.000
21	A	56	LEU	0	0.052	0.007	17.113	0.010	0.010	0.000	0.000	0.000	0.000
22	A	57	GLN	0	-0.023	-0.018	14.488	0.016	0.016	0.000	0.000	0.000	0.000
23	A	58	ARG	1	0.877	0.959	18.561	0.058	0.058	0.000	0.000	0.000	0.000
24	A	59	MET	0	-0.020	-0.019	21.859	0.014	0.014	0.000	0.000	0.000	0.000
25	A	60	LEU	0	0.027	0.031	17.105	0.001	0.001	0.000	0.000	0.000	0.000
26	A	61	PRO	0	0.034	0.021	18.545	0.008	0.008	0.000	0.000	0.000	0.000
27	A	62	ARG	1	0.984	0.978	13.605	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	63	LEU	0	-0.011	0.001	13.618	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	64	ARG	1	0.934	0.972	13.818	0.065	0.065	0.000	0.000	0.000	0.000
30	A	65	LEU	0	0.025	0.003	13.030	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	66	GLU	-1	-0.964	-0.975	9.010	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	67	GLN	0	0.027	0.018	9.700	-0.121	-0.121	0.000	0.000	0.000	0.000
33	A	68	LEU	0	0.035	0.018	12.083	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	69	PHE	0	-0.047	-0.036	8.393	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	70	ARG	1	0.980	1.000	5.824	0.188	0.188	0.000	0.000	0.000	0.000
36	A	71	CYS	0	-0.087	0.002	8.846	0.064	0.064	0.000	0.000	0.000	0.000
37	A	72	GLU	-1	-0.815	-0.931	12.415	-0.489	-0.489	0.000	0.000	0.000	0.000
38	A	73	TRP	0	0.020	0.020	14.189	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	74	LEU	0	-0.007	-0.029	12.500	0.012	0.012	0.000	0.000	0.000	0.000
40	A	75	GLN	0	0.012	0.000	8.210	-0.275	-0.275	0.000	0.000	0.000	0.000
41	A	76	GLN	0	0.029	0.033	12.152	0.001	0.001	0.000	0.000	0.000	0.000
42	A	77	ARG	1	0.814	0.884	15.571	0.271	0.271	0.000	0.000	0.000	0.000
43	A	78	LEU	0	-0.040	-0.020	9.400	0.023	0.023	0.000	0.000	0.000	0.000
44	A	79	ALA	0	-0.016	-0.003	13.277	0.037	0.037	0.000	0.000	0.000	0.000
45	A	80	ARG	1	0.863	0.930	14.389	0.296	0.296	0.000	0.000	0.000	0.000
46	A	81	GLY	0	0.018	0.024	16.711	0.036	0.036	0.000	0.000	0.000	0.000
47	A	82	LEU	0	-0.016	-0.012	18.140	0.032	0.032	0.000	0.000	0.000	0.000
48	A	83	ALA	0	-0.010	0.002	19.025	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	84	LEU	0	-0.008	0.008	17.076	0.022	0.022	0.000	0.000	0.000	0.000
50	A	85	GLY	0	0.059	0.035	20.819	0.016	0.016	0.000	0.000	0.000	0.000
51	A	86	ARG	1	0.875	0.909	23.980	0.090	0.090	0.000	0.000	0.000	0.000
52	A	87	GLU	-1	-0.770	-0.875	25.964	-0.109	-0.109	0.000	0.000	0.000	0.000
53	A	88	GLU	-1	-0.803	-0.892	21.051	-0.169	-0.169	0.000	0.000	0.000	0.000
54	A	89	VAL	0	-0.045	-0.023	21.045	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	90	ARG	1	0.847	0.907	22.523	0.103	0.103	0.000	0.000	0.000	0.000
56	A	91	GLN	0	0.036	0.011	23.705	0.005	0.005	0.000	0.000	0.000	0.000
57	A	92	ILE	0	0.030	0.030	17.739	0.002	0.002	0.000	0.000	0.000	0.000
58	A	93	LEU	0	-0.065	-0.046	20.996	0.009	0.009	0.000	0.000	0.000	0.000
59	A	94	LEU	0	-0.065	-0.021	23.023	0.012	0.012	0.000	0.000	0.000	0.000
60	A	95	CYS	0	0.048	0.023	21.756	0.009	0.009	0.000	0.000	0.000	0.000
61	A	96	ALA	0	-0.040	-0.019	19.928	0.004	0.004	0.000	0.000	0.000	0.000
62	A	97	ALA	0	-0.050	-0.025	21.469	0.011	0.011	0.000	0.000	0.000	0.000
63	A	98	GLN	0	-0.031	-0.013	24.409	0.004	0.004	0.000	0.000	0.000	0.000
64	A	99	ASP	-1	-0.964	-0.979	22.614	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	100	ASP	-1	-0.872	-0.932	22.327	-0.079	-0.079	0.000	0.000	0.000	0.000
66	A	101	ASP	-1	-0.921	-0.983	18.281	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	102	GLY	0	-0.056	-0.025	17.676	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	103	TRP	0	0.019	0.000	15.964	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	104	CYS	0	-0.070	-0.039	15.589	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	105	ALA	0	-0.023	-0.001	18.017	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	106	GLU	-1	-0.928	-0.971	20.199	-0.105	-0.105	0.000	0.000	0.000	0.000
72	A	107	LEU	0	-0.106	-0.042	17.634	0.002	0.002	0.000	0.000	0.000	0.000
73	A	108	GLY	0	0.036	0.013	21.376	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	109	ASP	-1	-0.883	-0.945	22.174	-0.206	-0.206	0.000	0.000	0.000	0.000
75	A	110	ARG	1	0.933	0.960	25.089	0.108	0.108	0.000	0.000	0.000	0.000
76	A	111	VAL	0	-0.009	-0.006	26.127	0.000	0.000	0.000	0.000	0.000	0.000
77	A	112	ASN	0	0.018	0.000	29.196	0.007	0.007	0.000	0.000	0.000	0.000
78	A	113	LEU	0	-0.015	-0.021	29.789	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	114	ALA	0	0.039	0.038	32.842	0.003	0.003	0.000	0.000	0.000	0.000
80	A	115	VAL	0	-0.034	-0.024	31.718	0.001	0.001	0.000	0.000	0.000	0.000
81	A	116	PRO	0	0.098	0.043	32.233	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	117	GLN	0	-0.035	-0.021	26.871	0.006	0.006	0.000	0.000	0.000	0.000
83	A	118	SER	0	-0.015	-0.010	27.850	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	119	MET	0	0.024	0.019	28.083	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	120	ILE	0	-0.015	-0.016	26.555	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	121	ASP	-1	-0.850	-0.931	23.503	-0.178	-0.178	0.000	0.000	0.000	0.000
87	A	122	TRP	0	-0.051	-0.033	22.950	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	123	VAL	0	0.018	0.018	25.075	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	124	LEU	0	-0.039	-0.008	26.349	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	125	LEU	0	0.008	0.004	23.196	0.003	0.003	0.000	0.000	0.000	0.000
91	A	126	PRO	0	-0.028	-0.010	21.811	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	127	VAL	0	0.033	0.013	22.804	0.003	0.003	0.000	0.000	0.000	0.000
93	A	128	TYR	0	-0.022	-0.002	25.338	0.008	0.008	0.000	0.000	0.000	0.000
94	A	129	GLY	0	0.032	0.021	21.881	0.006	0.006	0.000	0.000	0.000	0.000
95	A	130	TRP	0	0.038	0.007	22.712	0.009	0.009	0.000	0.000	0.000	0.000
96	A	131	TRP	0	-0.009	-0.024	23.646	0.009	0.009	0.000	0.000	0.000	0.000
97	A	132	GLU	-1	-0.842	-0.903	22.900	-0.123	-0.123	0.000	0.000	0.000	0.000
98	A	133	SER	0	-0.044	-0.027	21.723	0.002	0.002	0.000	0.000	0.000	0.000
99	A	134	LEU	0	-0.049	-0.018	23.927	0.009	0.009	0.000	0.000	0.000	0.000
100	A	135	LEU	0	-0.082	-0.033	27.204	0.009	0.009	0.000	0.000	0.000	0.000
101	A	136	ASP	-1	-0.865	-0.937	24.920	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	137	GLN	0	0.043	0.031	20.068	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	138	ALA	0	-0.062	-0.039	20.581	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	139	ILE	0	0.014	0.012	19.923	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	140	PRO	0	0.008	0.005	17.396	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	141	GLY	0	0.028	0.008	15.324	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	142	TRP	0	0.034	0.004	15.827	0.001	0.001	0.000	0.000	0.000	0.000
108	A	143	ARG	1	0.840	0.899	17.544	0.142	0.142	0.000	0.000	0.000	0.000
109	A	144	LEU	0	0.028	0.019	10.882	0.003	0.003	0.000	0.000	0.000	0.000
110	A	145	SER	0	0.011	-0.005	13.316	0.009	0.009	0.000	0.000	0.000	0.000
111	A	146	LEU	0	0.017	0.005	14.702	0.024	0.024	0.000	0.000	0.000	0.000
112	A	147	VAL	0	0.016	0.030	12.248	0.016	0.016	0.000	0.000	0.000	0.000
113	A	148	GLU	-1	-0.950	-0.983	9.345	-0.198	-0.198	0.000	0.000	0.000	0.000
114	A	149	LEU	0	-0.023	-0.018	12.580	0.054	0.054	0.000	0.000	0.000	0.000
115	A	150	GLU	-1	-0.952	-0.971	16.076	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	151	THR	0	-0.041	-0.017	11.597	0.011	0.011	0.000	0.000	0.000	0.000
117	A	152	GLN	0	0.018	0.012	14.555	0.040	0.040	0.000	0.000	0.000	0.000
118	A	153	SER	0	-0.008	-0.003	15.599	0.015	0.015	0.000	0.000	0.000	0.000
119	A	154	ARG	0	0.095	0.046	17.064	0.022	0.022	0.000	0.000	0.000	0.000
120	A	155	GLN	0	-0.010	-0.010	13.927	0.029	0.029	0.000	0.000	0.000	0.000
121	A	156	LEU	0	-0.060	-0.023	17.292	0.014	0.014	0.000	0.000	0.000	0.000
122	A	157	ARG	1	0.875	0.924	20.389	0.023	0.023	0.000	0.000	0.000	0.000
123	A	158	ILE	0	0.019	0.018	18.948	0.002	0.002	0.000	0.000	0.000	0.000
124	A	159	LYS	1	0.928	0.972	19.695	-0.082	-0.082	0.000	0.000	0.000	0.000
125	A	160	SER	0	0.024	-0.009	21.729	0.004	0.004	0.000	0.000	0.000	0.000
126	A	161	GLU	-1	-0.952	-0.983	24.767	0.001	0.001	0.000	0.000	0.000	0.000
127	A	162	PHE	0	-0.054	-0.015	23.321	0.000	0.000	0.000	0.000	0.000	0.000
128	A	163	TRP	0	0.015	-0.006	23.509	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	164	SER	0	-0.039	-0.017	27.557	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	165	ARG	1	0.909	0.950	28.645	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	166	VAL	0	0.045	0.046	27.856	0.000	0.000	0.000	0.000	0.000	0.000
132	A	167	ALA	0	-0.025	-0.006	30.896	0.000	0.000	0.000	0.000	0.000	0.000
133	A	168	GLU	-1	-0.988	-0.981	33.206	0.019	0.019	0.000	0.000	0.000	0.000
134	A	169	LEU	0	-0.036	-0.020	34.016	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	170	GLU	-1	-0.967	-0.989	30.843	0.056	0.056	0.000	0.000	0.000	0.000
136	A	171	PRO	0	0.013	0.008	33.705	0.001	0.001	0.000	0.000	0.000	0.000
137	A	172	GLU	-1	-0.927	-0.980	35.416	0.041	0.041	0.000	0.000	0.000	0.000
138	A	173	GLN	0	-0.067	-0.046	31.496	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	174	ALA	0	0.109	0.064	30.395	0.005	0.005	0.000	0.000	0.000	0.000
140	A	175	ARG	1	0.849	0.936	30.819	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	176	GLU	-1	-0.949	-0.974	28.899	0.067	0.067	0.000	0.000	0.000	0.000
142	A	177	GLU	-1	-0.842	-0.934	25.767	0.084	0.084	0.000	0.000	0.000	0.000
143	A	178	LEU	0	-0.004	-0.012	26.575	0.000	0.000	0.000	0.000	0.000	0.000
144	A	179	ALA	0	0.008	0.013	28.851	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	180	ARG	1	0.886	0.938	24.620	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	181	VAL	0	0.064	0.021	22.914	0.002	0.002	0.000	0.000	0.000	0.000
147	A	182	ALA	0	0.022	0.037	24.782	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	183	LYS	1	0.944	0.960	26.616	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	184	CYS	0	-0.049	-0.008	21.256	0.002	0.002	0.000	0.000	0.000	0.000
150	A	185	GLN	0	0.044	0.028	22.116	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	186	ALA	0	0.024	0.011	23.694	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	187	ARG	1	0.925	0.962	21.657	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	188	THR	0	0.005	-0.006	19.259	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	189	GLN	0	0.008	-0.008	21.298	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	190	GLU	-1	-0.974	-0.981	24.213	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	191	GLN	0	-0.023	-0.021	19.231	0.002	0.002	0.000	0.000	0.000	0.000
157	A	192	VAL	0	0.052	0.036	20.294	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	193	ALA	0	0.002	0.006	22.399	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	194	GLU	-1	-0.946	-0.967	24.268	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	195	LEU	0	-0.035	-0.020	19.364	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	196	ALA	0	0.009	-0.002	22.825	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	197	GLY	0	0.031	0.022	24.838	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	198	LYS	1	0.877	0.939	22.907	0.033	0.033	0.000	0.000	0.000	0.000
164	A	199	LEU	0	0.000	-0.010	20.978	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	200	GLU	-1	-0.974	-0.972	25.491	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	201	THR	0	-0.016	-0.009	28.851	0.003	0.003	0.000	0.000	0.000	0.000
167	A	202	ALA	0	0.003	-0.002	26.659	0.001	0.001	0.000	0.000	0.000	0.000
168	A	203	SER	0	-0.008	0.007	28.185	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	204	ALA	0	0.034	0.026	29.430	0.001	0.001	0.000	0.000	0.000	0.000
170	A	205	LEU	0	-0.012	-0.017	31.084	0.002	0.002	0.000	0.000	0.000	0.000
171	A	206	ALA	0	0.051	0.023	29.276	0.001	0.001	0.000	0.000	0.000	0.000
172	A	207	LYS	1	0.930	0.962	31.358	0.055	0.055	0.000	0.000	0.000	0.000
173	A	208	SER	0	-0.076	-0.048	33.822	0.003	0.003	0.000	0.000	0.000	0.000
174	A	209	ALA	0	-0.038	-0.006	33.453	0.002	0.002	0.000	0.000	0.000	0.000
175	A	210	TRP	0	-0.005	-0.010	30.491	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	211	PRO	0	0.001	0.011	35.101	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	212	ASN	0	-0.101	-0.066	37.288	0.000	0.000	0.000	0.000	0.000	0.000
178	A	213	TRP	0	0.068	0.049	27.995	0.000	0.000	0.000	0.000	0.000	0.000
179	A	214	GLN	0	0.011	-0.007	31.927	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	215	ARG	1	0.886	0.942	34.820	0.052	0.052	0.000	0.000	0.000	0.000
181	A	216	GLY	0	0.009	0.005	36.392	0.001	0.001	0.000	0.000	0.000	0.000
182	A	217	MET	0	0.041	0.030	29.383	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	218	ALA	0	-0.025	-0.015	34.088	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	219	THR	0	-0.019	-0.016	36.688	0.002	0.002	0.000	0.000	0.000	0.000
185	A	220	LEU	0	-0.005	0.029	32.816	0.001	0.001	0.000	0.000	0.000	0.000
186	A	221	LEU	0	-0.010	-0.015	31.755	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	222	ALA	0	-0.069	-0.019	35.845	0.002	0.002	0.000	0.000	0.000	0.000
188	A	223	SER	0	-0.119	-0.075	39.533	0.003	0.003	0.000	0.000	0.000	0.000
189	A	224	GLY	0	0.034	0.020	37.806	0.002	0.002	0.000	0.000	0.000	0.000
190	A	225	GLY	0	0.012	0.020	38.413	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	226	LEU	0	0.058	-0.003	34.422	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	227	ALA	0	0.064	0.033	38.297	0.000	0.000	0.000	0.000	0.000	0.000
193	A	228	GLY	0	-0.033	-0.012	39.840	0.002	0.002	0.000	0.000	0.000	0.000
194	A	229	PHE	0	0.059	0.020	32.818	0.001	0.001	0.000	0.000	0.000	0.000
195	A	230	GLU	-1	-0.903	-0.905	37.596	-0.055	-0.055	0.000	0.000	0.000	0.000
196	A	231	PRO	0	-0.061	-0.064	40.150	0.002	0.002	0.000	0.000	0.000	0.000
197	A	232	ILE	0	0.004	0.008	35.371	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	233	PRO	0	0.003	0.004	33.173	0.003	0.003	0.000	0.000	0.000	0.000
199	A	234	GLU	-1	-0.857	-0.948	36.093	-0.053	-0.053	0.000	0.000	0.000	0.000
200	A	235	VAL	0	-0.023	0.001	31.873	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	236	LEU	0	-0.034	-0.026	29.889	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	237	GLU	-1	-0.857	-0.917	33.676	-0.060	-0.060	0.000	0.000	0.000	0.000
203	A	238	CYS	0	-0.082	-0.044	35.470	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	239	LEU	0	0.002	0.020	29.946	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	240	TRP	0	0.038	-0.007	32.578	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	241	GLN	0	0.016	0.003	36.194	0.002	0.002	0.000	0.000	0.000	0.000
207	A	242	PRO	0	-0.027	-0.017	35.904	0.002	0.002	0.000	0.000	0.000	0.000
208	A	243	LEU	0	0.011	0.013	32.615	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	244	CYS	0	-0.097	-0.043	36.130	0.000	0.000	0.000	0.000	0.000	0.000
210	A	245	ARG	1	0.849	0.929	39.292	0.055	0.055	0.000	0.000	0.000	0.000
211	A	246	LEU	0	-0.059	-0.024	34.655	0.000	0.000	0.000	0.000	0.000	0.000
212	A	247	ASP	-1	-0.932	-0.965	38.913	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	248	ASP	-1	-0.941	-0.960	41.835	-0.050	-0.050	0.000	0.000	0.000	0.000
214	A	249	ASP	-1	-0.890	-0.949	41.928	-0.049	-0.049	0.000	0.000	0.000	0.000
215	A	250	VAL	0	0.001	-0.014	41.557	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	251	GLY	0	-0.039	-0.023	39.255	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	252	ALA	0	0.023	0.024	38.337	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	253	ALA	0	0.025	0.000	34.481	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	254	ASP	-1	-0.889	-0.958	33.063	-0.078	-0.078	0.000	0.000	0.000	0.000
220	A	255	ALA	0	0.037	0.038	33.169	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	256	VAL	0	-0.004	-0.014	30.570	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	257	GLN	0	-0.081	-0.032	27.357	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	258	ALA	0	0.060	0.019	28.464	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	259	TRP	0	0.005	0.006	27.871	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	260	LEU	0	-0.002	-0.017	25.444	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	261	HIS	0	0.011	0.024	23.643	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	262	GLU	-1	-0.969	-0.974	24.505	-0.090	-0.090	0.000	0.000	0.000	0.000
228	A	263	ARG	1	0.826	0.921	24.453	0.102	0.102	0.000	0.000	0.000	0.000
229	A	264	ASN	0	-0.076	-0.034	17.135	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	265	LEU	0	-0.032	-0.015	19.952	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	266	CYS	0	-0.073	-0.023	21.753	0.000	0.000	0.000	0.000	0.000	0.000
232	A	267	GLN	0	-0.029	-0.015	18.336	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	268	ALA	0	0.045	0.009	22.033	0.014	0.014	0.000	0.000	0.000	0.000
234	A	269	GLN	0	0.019	0.006	23.801	0.014	0.014	0.000	0.000	0.000	0.000
235	A	270	ASP	-1	-0.829	-0.888	22.693	-0.198	-0.198	0.000	0.000	0.000	0.000
236	A	271	HIS	0	-0.042	-0.021	25.630	0.009	0.009	0.000	0.000	0.000	0.000
237	A	272	PHE	0	0.042	0.007	25.718	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	273	TYR	0	-0.064	-0.039	31.036	0.005	0.005	0.000	0.000	0.000	0.000
239	A	274	TRP	0	0.057	0.038	34.367	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	275	GLN	0	-0.054	-0.034	37.117	0.001	0.001	0.000	0.000	0.000	0.000
241	A	276	SER	-1	-0.907	-0.941	38.601	-0.062	-0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:ACE )