FMO DATABASE

FMODB ID: YYQJ2

Calculation Name: 5DAJ-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DAJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HY46

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:

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	203
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2315426.28657
FMO2-HF: Nuclear repulsion	2232409.807874
FMO2-HF: Total energy	-83016.478696
FMO2-MP2: Total energy	-83255.626758

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:4:ACE )

Summations of interaction energy for fragment #1(A:4: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.
-0.152	0.811	-0.005	-0.404	-0.555	-0.001

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.002

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	6	GLU	-1	-0.818	-0.905	3.853	0.018	0.867	-0.005	-0.390	-0.455	-0.001
4	A	7	ASP	-1	-0.911	-0.980	4.596	0.527	0.641	0.000	-0.014	-0.100	0.000
5	A	8	SER	0	0.000	-0.010	5.057	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.791	-0.889	6.661	-0.639	-0.639	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.884	0.960	8.262	0.159	0.159	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.011	-0.007	9.472	0.067	0.067	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.898	0.951	9.647	0.280	0.280	0.000	0.000	0.000	0.000
10	A	13	THR	0	-0.003	-0.004	12.348	0.016	0.016	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.004	0.007	14.522	0.016	0.016	0.000	0.000	0.000	0.000
12	A	15	ILE	0	-0.005	-0.005	13.639	0.013	0.013	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.007	-0.004	16.188	0.005	0.005	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.003	0.000	18.656	0.003	0.003	0.000	0.000	0.000	0.000
15	A	18	ALA	0	0.032	0.027	20.146	0.006	0.006	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.004	-0.016	21.098	0.004	0.004	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.836	-0.896	22.651	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.950	-0.986	24.604	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.016	-0.006	24.713	0.004	0.004	0.000	0.000	0.000	0.000
20	A	23	PHE	0	-0.023	-0.022	23.957	0.003	0.003	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.023	-0.001	28.379	0.001	0.001	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.902	-0.941	30.406	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.812	0.905	29.406	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.030	0.032	31.646	0.001	0.001	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.015	-0.003	27.540	0.003	0.003	0.000	0.000	0.000	0.000
26	A	29	SER	0	0.001	0.003	29.203	0.003	0.003	0.000	0.000	0.000	0.000
27	A	30	HIS	0	-0.008	0.005	31.289	0.005	0.005	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.027	-0.029	25.844	0.004	0.004	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.023	-0.021	26.519	0.001	0.001	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.080	0.008	20.427	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.984	-0.990	21.680	0.062	0.062	0.000	0.000	0.000	0.000
32	A	35	GLN	0	-0.021	-0.018	23.384	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	ILE	0	0.054	0.044	19.775	0.001	0.001	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.011	-0.004	19.073	0.000	0.000	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.935	0.965	19.996	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.004	0.001	22.696	0.003	0.003	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.011	0.017	17.777	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	41	GLY	0	-0.040	0.006	18.236	0.004	0.004	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.010	-0.013	14.433	0.025	0.025	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.024	0.012	15.313	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	44	ARG	1	1.015	0.979	16.906	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.019	0.007	16.626	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.051	0.027	12.660	0.007	0.007	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.022	0.013	13.271	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	48	TYR	0	-0.039	-0.031	15.647	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	49	TRP	0	-0.063	-0.015	8.269	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.009	-0.003	8.724	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	51	PHE	0	0.036	0.010	12.314	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	52	GLN	0	0.016	0.034	14.746	0.001	0.001	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.035	-0.036	17.848	0.008	0.008	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.894	0.946	20.706	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.026	0.028	23.101	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.004	0.003	16.866	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.020	-0.008	18.589	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	58	PHE	0	0.005	-0.008	19.791	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	59	ASN	0	0.002	-0.009	21.493	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.868	-0.936	16.003	-0.193	-0.193	0.000	0.000	0.000	0.000
58	A	61	MET	0	-0.053	-0.012	19.174	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.029	-0.020	21.084	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.011	0.001	19.126	0.012	0.012	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.045	-0.018	18.090	0.007	0.007	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.016	-0.001	21.181	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.864	0.954	23.804	0.102	0.102	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.019	0.018	24.958	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	68	PRO	0	-0.002	0.010	23.634	0.005	0.005	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.035	-0.004	25.445	0.007	0.007	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.874	-0.937	25.368	-0.129	-0.129	0.000	0.000	0.000	0.000
68	A	71	GLN	0	0.052	0.013	25.258	0.009	0.009	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.012	0.001	29.361	0.008	0.008	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.008	-0.023	31.244	0.005	0.005	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.964	-0.948	30.840	-0.103	-0.103	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.768	0.858	33.427	0.077	0.077	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.007	-0.008	35.155	0.006	0.006	0.000	0.000	0.000	0.000
74	A	77	SER	0	-0.065	-0.062	36.273	0.004	0.004	0.000	0.000	0.000	0.000
75	A	78	GLY	0	-0.033	-0.011	38.765	0.003	0.003	0.000	0.000	0.000	0.000
76	A	79	CYS	0	-0.063	-0.017	36.352	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.766	-0.847	38.644	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.016	0.002	40.602	0.002	0.002	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.082	-0.033	44.003	0.003	0.003	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.789	-0.905	44.483	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	84	PRO	0	0.069	0.029	42.529	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.073	-0.047	42.966	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.929	0.976	44.478	0.044	0.044	0.000	0.000	0.000	0.000
84	A	87	SER	0	0.032	-0.011	39.403	0.001	0.001	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.028	-0.006	39.543	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	TYR	0	0.004	0.002	40.535	0.000	0.000	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.850	-0.929	39.922	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.024	-0.013	33.824	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	92	CYS	0	-0.089	-0.053	36.953	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.032	0.014	39.105	0.001	0.001	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.772	-0.869	35.424	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.058	-0.018	34.608	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.007	0.015	35.641	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	GLN	0	0.042	0.016	38.093	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.118	-0.093	32.428	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.039	-0.011	33.465	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.017	0.015	35.114	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	THR	0	0.005	0.002	33.936	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	102	GLN	0	-0.006	-0.002	29.123	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.902	-0.952	29.559	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.917	0.962	21.065	0.103	0.103	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.987	0.992	27.082	0.075	0.075	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.914	0.972	28.697	0.050	0.050	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.883	0.934	26.620	0.047	0.047	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.039	0.009	23.612	0.005	0.005	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.003	-0.005	27.873	0.003	0.003	0.000	0.000	0.000	0.000
107	A	110	THR	0	0.013	0.002	30.938	0.005	0.005	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.030	-0.025	27.021	0.004	0.004	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.058	-0.026	29.643	0.003	0.003	0.000	0.000	0.000	0.000
110	A	113	MET	0	-0.043	-0.011	31.090	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	GLN	0	-0.004	0.010	34.198	0.002	0.002	0.000	0.000	0.000	0.000
112	A	115	ARG	1	0.855	0.943	31.852	0.025	0.025	0.000	0.000	0.000	0.000
113	A	116	CYS	0	-0.040	-0.022	30.789	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.852	-0.912	32.740	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	118	PHE	0	-0.033	-0.026	30.092	0.001	0.001	0.000	0.000	0.000	0.000
116	A	119	THR	0	0.036	0.018	32.936	0.001	0.001	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.902	-0.972	32.085	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.908	-0.951	28.821	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.015	-0.010	27.627	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.972	0.991	28.991	0.013	0.013	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.858	-0.942	22.180	-0.053	-0.053	0.000	0.000	0.000	0.000
122	A	125	ALA	0	-0.032	-0.021	25.989	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	126	GLN	0	0.013	0.005	26.967	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.948	-0.968	28.861	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.978	0.977	20.463	0.085	0.085	0.000	0.000	0.000	0.000
126	A	129	ASN	0	-0.029	0.001	27.719	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	130	ASN	0	-0.008	-0.018	29.768	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.006	0.008	29.055	0.000	0.000	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.011	0.005	28.319	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.004	0.002	30.292	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	GLN	0	-0.055	-0.025	33.886	0.003	0.003	0.000	0.000	0.000	0.000
132	A	135	MET	0	0.037	0.019	29.256	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	136	PHE	0	0.017	0.008	33.756	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	ILE	0	-0.012	-0.017	35.035	0.003	0.003	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.885	-0.950	36.325	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.016	-0.002	33.673	0.001	0.001	0.000	0.000	0.000	0.000
137	A	140	CYS	0	-0.021	0.001	37.697	0.002	0.002	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.917	-0.950	40.565	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	142	GLN	0	-0.006	-0.020	37.807	0.002	0.002	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.004	0.008	41.096	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.027	-0.018	42.867	0.002	0.002	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.068	-0.045	45.296	0.002	0.002	0.000	0.000	0.000	0.000
143	A	146	ARG	1	0.923	0.988	39.973	0.055	0.055	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.902	-0.941	47.233	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.914	-0.977	46.762	-0.042	-0.042	0.000	0.000	0.000	0.000
146	A	149	CYS	0	-0.072	-0.024	45.691	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.994	0.999	49.374	0.034	0.034	0.000	0.000	0.000	0.000
148	A	151	VAL	0	-0.042	-0.017	51.143	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.881	0.940	50.154	0.037	0.037	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.016	0.014	49.383	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	HIS	0	-0.004	0.008	53.466	0.002	0.002	0.000	0.000	0.000	0.000
152	A	155	PRO	0	-0.021	-0.038	55.977	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	GLY	0	-0.010	0.004	57.024	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	MET	0	-0.009	0.023	50.569	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.028	-0.022	50.707	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	PRO	0	0.067	0.023	46.406	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.994	1.011	45.507	0.027	0.027	0.000	0.000	0.000	0.000
158	A	161	ILE	0	-0.033	-0.020	45.709	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.055	0.033	47.192	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	SER	0	0.017	0.011	41.791	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.827	0.911	42.371	0.036	0.036	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.003	0.004	43.941	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	LEU	0	0.037	0.014	41.941	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	HIS	0	0.019	0.004	36.080	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.011	0.006	40.516	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.004	0.015	42.801	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	ILE	0	0.015	0.007	37.822	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.031	-0.017	36.726	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.017	-0.001	39.246	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.023	0.018	41.395	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.025	-0.016	33.601	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	175	ASN	0	-0.028	-0.030	38.248	0.003	0.003	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.851	-0.904	39.664	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	177	TRP	0	-0.035	-0.004	36.699	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.051	-0.041	34.824	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.823	0.909	38.445	0.025	0.025	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.912	-0.969	40.974	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	181	PRO	0	0.049	0.023	40.322	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.820	0.902	42.567	0.019	0.019	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.089	-0.024	45.187	0.001	0.001	0.000	0.000	0.000	0.000
181	A	184	PHE	0	-0.010	-0.015	42.325	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.749	-0.850	43.724	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	186	PRO	0	-0.093	-0.055	39.742	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.958	-0.967	41.594	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	188	THR	0	-0.033	-0.057	42.469	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.809	-0.906	45.756	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.047	-0.020	42.503	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.915	-0.968	44.474	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	192	HIS	0	0.011	0.000	46.772	0.001	0.001	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.043	-0.013	45.274	0.001	0.001	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.030	-0.014	42.241	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.832	-0.912	46.744	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	196	PRO	0	-0.027	-0.009	49.967	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	MET	0	-0.012	0.004	46.565	0.001	0.001	0.000	0.000	0.000	0.000
195	A	198	PHE	0	0.024	-0.004	43.422	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	ARG	1	0.891	0.949	49.449	0.028	0.028	0.000	0.000	0.000	0.000
197	A	200	GLY	0	-0.027	-0.013	52.687	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.057	-0.023	47.556	0.001	0.001	0.000	0.000	0.000	0.000
199	A	202	VAL	0	-0.027	-0.026	49.583	0.000	0.000	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.916	0.954	52.766	0.026	0.026	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.931	-0.956	55.277	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	205	TRP	0	-0.094	-0.045	46.829	0.000	0.000	0.000	0.000	0.000	0.000
203	A	206	NME	0	0.010	0.020	53.631	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )