FMO DATABASE

FMODB ID: 9GNZ2

Calculation Name: 1T3B-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T3B

Chain ID: A

ChEMBL ID:

UniProt ID: P45111

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	210
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2311318.219155
FMO2-HF: Nuclear repulsion	2230012.712255
FMO2-HF: Total energy	-81305.5069
FMO2-MP2: Total energy	-81544.521759

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
0.789	2.174	0.01	-0.725	-0.667	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.010

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	3	ALA	0	0.026	0.017	3.646	0.294	1.314	0.005	-0.508	-0.516	0.001
4	A	4	ALA	0	0.023	0.014	4.678	-0.163	-0.097	0.000	-0.005	-0.060	0.000
5	A	5	ILE	0	0.025	0.006	5.370	-0.207	-0.207	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.950	0.976	8.223	0.696	0.696	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.938	0.982	10.246	0.177	0.177	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.889	0.929	8.858	0.398	0.398	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.027	0.020	11.406	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.028	0.022	14.913	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.062	-0.026	16.660	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.023	-0.028	17.919	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.031	-0.001	19.713	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.029	-0.003	16.205	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.025	-0.029	17.871	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.051	-0.051	17.332	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.007	0.025	11.274	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.013	12.179	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.065	-0.020	6.455	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.953	0.958	9.042	0.495	0.495	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.001	-0.006	9.088	-0.197	-0.197	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.027	-0.024	9.373	0.139	0.139	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.054	-0.024	11.380	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.008	-0.010	12.334	0.061	0.061	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.117	0.053	9.076	-0.101	-0.101	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.006	-0.005	7.757	0.054	0.054	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.022	0.020	8.467	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.835	0.975	4.240	2.625	2.839	0.001	-0.111	-0.103	0.000
29	A	29	THR	0	0.021	-0.002	8.661	0.107	0.107	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.054	-0.011	11.261	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.023	0.011	12.462	0.098	0.098	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.024	-0.015	14.712	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.830	-0.913	16.942	-0.174	-0.174	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.065	0.034	18.848	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.010	0.016	19.976	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.049	-0.021	16.522	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.014	0.030	14.995	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.017	-0.003	12.920	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.011	-0.004	9.556	0.069	0.069	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.022	-0.022	9.300	-0.149	-0.149	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.901	-0.951	3.857	-2.945	-2.860	0.004	-0.101	0.012	0.000
42	A	42	ASP	-1	-0.806	-0.853	5.635	-0.240	-0.240	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.011	-0.007	8.164	0.018	0.018	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.846	0.907	9.965	0.217	0.217	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.004	-0.012	12.918	0.047	0.047	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.049	0.014	13.432	-0.088	-0.088	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.033	0.001	14.360	0.049	0.049	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.951	-0.977	17.564	-0.234	-0.234	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.013	-0.002	19.785	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.926	0.956	20.974	0.145	0.145	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.008	0.009	16.141	0.014	0.014	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.050	-0.031	19.951	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.753	-0.891	20.916	-0.130	-0.130	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.048	-0.025	23.311	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.021	-0.013	25.267	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.087	-0.046	26.959	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.014	0.008	30.344	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.074	0.038	29.901	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.043	-0.014	27.178	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.001	0.008	24.110	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.858	-0.929	21.435	-0.220	-0.220	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.068	0.039	16.470	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.052	-0.055	18.880	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.016	0.021	19.774	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.934	0.946	19.721	0.142	0.142	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.025	0.000	15.129	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.008	-0.008	18.924	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.004	0.010	22.205	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.871	-0.931	18.789	-0.195	-0.195	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.908	0.970	21.311	0.190	0.190	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.014	0.050	22.404	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.087	0.032	24.529	0.017	0.017	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.140	-0.097	22.414	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.046	-0.004	24.428	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.973	0.954	27.831	0.070	0.070	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.953	-0.965	29.567	-0.059	-0.059	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.899	-0.958	29.289	-0.084	-0.084	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.095	-0.029	29.174	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.008	0.009	34.363	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.035	-0.036	35.415	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.014	-0.014	38.305	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.001	-0.010	38.801	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.063	0.052	40.537	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.764	0.882	42.149	0.029	0.029	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.005	-0.024	40.078	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.955	-0.958	35.163	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.901	0.956	38.458	0.035	0.035	0.000	0.000	0.000	0.000
88	A	88	HIS	1	0.875	0.934	36.144	0.047	0.047	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.052	0.036	32.780	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.008	0.018	33.310	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.032	0.011	31.738	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.007	0.006	34.086	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.022	-0.003	30.478	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	MET	0	0.003	-0.014	36.559	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.812	-0.928	39.746	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.102	0.029	42.352	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.067	-0.017	45.474	0.002	0.002	0.000	0.000	0.000	0.000
98	A	101	CYS	0	-0.081	-0.021	43.608	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.035	0.029	47.090	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.054	0.017	46.364	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	HIS	0	0.031	0.024	45.079	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.025	-0.014	48.212	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.026	-0.029	41.601	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	HIS	0	0.061	0.018	44.425	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.020	-0.013	46.591	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.043	-0.035	48.011	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.009	0.038	42.990	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.803	0.897	46.050	0.030	0.030	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.716	-0.844	48.263	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.043	-0.041	43.019	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.043	0.010	43.164	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.909	-0.945	44.721	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.045	-0.015	44.716	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLY	0	-0.055	-0.022	42.576	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.024	0.003	38.825	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.015	0.004	36.596	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.005	0.004	37.435	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.884	0.933	29.301	0.080	0.080	0.000	0.000	0.000	0.000
119	A	120	TYR	0	0.000	0.013	35.744	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.014	0.023	30.631	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.015	0.006	34.858	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.012	-0.026	33.946	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.001	-0.001	36.840	0.003	0.003	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.937	0.982	39.092	0.050	0.050	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.000	0.031	40.555	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.020	-0.009	38.941	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	MET	0	0.010	0.021	35.943	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.010	-0.019	39.521	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	ASN	0	0.052	0.016	42.648	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.066	0.027	44.874	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.085	0.042	44.297	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.019	0.005	40.571	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.850	0.929	41.169	0.048	0.048	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.064	0.024	43.273	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	MET	0	0.005	0.024	40.393	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.756	-0.870	36.389	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.061	-0.011	39.853	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.008	-0.018	41.950	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	TRP	0	-0.023	-0.028	35.759	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.033	-0.019	36.396	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.051	-0.010	38.767	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.956	0.961	40.856	0.028	0.028	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.873	-0.940	42.414	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.044	0.012	38.850	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.073	0.056	41.702	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	PHE	0	-0.038	-0.001	43.762	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.005	-0.009	44.137	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.016	0.000	41.707	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.002	-0.003	45.210	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.879	-0.933	48.000	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.002	0.004	46.856	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.895	-0.964	46.421	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.849	0.935	49.534	0.029	0.029	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.010	0.014	52.034	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.116	-0.063	52.616	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.003	-0.003	48.141	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	PRO	0	-0.059	-0.019	46.355	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.965	0.973	49.599	0.024	0.024	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.945	-0.954	46.391	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.061	-0.002	44.734	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.876	0.978	40.308	0.042	0.042	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.025	-0.007	38.295	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.102	-0.069	37.752	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.008	-0.008	32.170	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.055	0.034	32.082	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.023	0.018	32.735	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.870	0.894	30.937	0.091	0.091	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.902	0.967	26.406	0.095	0.095	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.013	-0.007	29.298	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.014	-0.010	31.521	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.866	-0.934	28.425	-0.113	-0.113	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.023	0.008	25.557	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.059	0.013	28.131	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.014	0.000	30.202	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.055	-0.015	22.738	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.001	-0.010	26.375	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.026	0.006	28.979	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.066	-0.025	31.795	0.008	0.008	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.925	0.952	34.545	0.076	0.076	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.004	0.000	37.624	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.046	0.014	38.908	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.044	-0.011	40.643	0.003	0.003	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.035	-0.029	36.217	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.017	0.021	36.098	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.002	-0.005	29.730	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.051	0.041	30.348	0.004	0.004	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.041	0.017	30.181	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.006	-0.017	27.709	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.036	-0.043	26.491	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.955	-0.966	27.502	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.015	-0.025	30.352	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.028	0.033	33.057	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.037	-0.022	35.845	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.059	0.029	37.447	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	TYR	0	-0.042	-0.026	41.198	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.055	0.025	40.490	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.942	1.007	44.418	0.034	0.034	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.052	0.020	45.571	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.033	-0.001	45.089	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.896	-0.959	45.274	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.012	0.000	39.005	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.017	-0.009	40.696	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	204	ARG	1	1.004	1.005	40.949	0.037	0.037	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.011	0.016	39.329	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.072	-0.036	35.466	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.993	-0.999	36.678	-0.041	-0.041	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.949	-0.982	38.186	-0.044	-0.044	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.053	-0.018	33.990	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.024	0.030	33.269	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	NME	0	-0.087	-0.057	29.923	-0.004	-0.004	0.000	0.000	0.000	0.000

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