FMO DATABASE

FMODB ID: 1JQGZ

Calculation Name: 2X8K-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X8K

Chain ID: A

ChEMBL ID:

UniProt ID: O48459

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:

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	246
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2790951.933857
FMO2-HF: Nuclear repulsion	2693917.338637
FMO2-HF: Total energy	-97034.595219
FMO2-MP2: Total energy	-97317.069035

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:8:ACE )

Summations of interaction energy for fragment #1(A:8: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.
-0.508	0.471	-0.006	-0.432	-0.541	-0.001

Interaction energy analysis for fragmet #1(A:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.004

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	10	VAL	0	0.011	0.017	3.820	0.911	1.890	-0.006	-0.432	-0.541	-0.001
4	A	11	PHE	0	0.002	0.009	6.306	-0.131	-0.131	0.000	0.000	0.000	0.000
5	A	12	THR	0	0.038	0.015	8.979	0.045	0.045	0.000	0.000	0.000	0.000
6	A	13	MET	0	0.004	0.023	11.573	0.059	0.059	0.000	0.000	0.000	0.000
7	A	14	MET	0	-0.046	-0.001	15.224	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.007	0.002	17.276	0.026	0.026	0.000	0.000	0.000	0.000
9	A	16	ASP	-1	-0.815	-0.907	20.711	-0.130	-0.130	0.000	0.000	0.000	0.000
10	A	17	GLY	0	-0.020	-0.004	19.749	0.003	0.003	0.000	0.000	0.000	0.000
11	A	18	GLN	0	-0.070	-0.037	18.298	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	19	ASP	-1	-0.787	-0.888	11.462	-0.566	-0.566	0.000	0.000	0.000	0.000
13	A	20	LEU	0	0.014	-0.016	14.949	0.026	0.026	0.000	0.000	0.000	0.000
14	A	21	THR	0	-0.060	-0.047	11.165	0.021	0.021	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.873	-0.916	11.134	-0.430	-0.430	0.000	0.000	0.000	0.000
16	A	23	TYR	0	-0.127	-0.090	12.390	0.082	0.082	0.000	0.000	0.000	0.000
17	A	24	PHE	0	-0.026	-0.023	14.303	0.040	0.040	0.000	0.000	0.000	0.000
18	A	25	LEU	0	-0.013	0.003	9.623	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	26	VAL	0	0.020	0.000	12.742	0.024	0.024	0.000	0.000	0.000	0.000
20	A	27	GLN	0	-0.045	-0.011	14.052	0.012	0.012	0.000	0.000	0.000	0.000
21	A	28	GLU	-1	-0.915	-0.972	16.619	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	29	VAL	0	0.011	0.013	17.643	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	30	ARG	1	0.838	0.925	20.379	0.056	0.056	0.000	0.000	0.000	0.000
24	A	31	GLY	0	0.104	0.049	24.116	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.732	0.862	18.268	0.167	0.167	0.000	0.000	0.000	0.000
26	A	33	SER	0	0.002	0.007	25.298	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	34	VAL	0	-0.056	-0.043	27.436	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	35	TYR	0	0.015	-0.011	30.641	0.001	0.001	0.000	0.000	0.000	0.000
29	A	36	SER	0	-0.022	-0.002	32.831	0.005	0.005	0.000	0.000	0.000	0.000
30	A	37	ILE	0	-0.009	-0.022	36.099	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	38	GLU	-1	-0.929	-0.938	39.386	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	39	MET	0	-0.021	-0.025	41.861	0.001	0.001	0.000	0.000	0.000	0.000
33	A	40	GLY	0	0.034	0.028	45.353	0.001	0.001	0.000	0.000	0.000	0.000
34	A	41	LYS	1	0.948	0.984	45.685	0.027	0.027	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.963	0.981	50.889	0.022	0.022	0.000	0.000	0.000	0.000
36	A	43	THR	0	0.014	-0.010	54.362	0.000	0.000	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.008	0.010	56.969	0.000	0.000	0.000	0.000	0.000	0.000
38	A	45	ALA	0	0.020	0.013	60.777	0.000	0.000	0.000	0.000	0.000	0.000
39	A	46	GLY	0	-0.007	-0.008	62.764	0.000	0.000	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.060	-0.029	61.291	0.000	0.000	0.000	0.000	0.000	0.000
41	A	48	ASP	-1	-0.908	-0.940	59.789	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	49	GLY	0	-0.027	-0.013	55.835	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	50	GLY	0	0.003	-0.012	53.903	0.000	0.000	0.000	0.000	0.000	0.000
44	A	51	VAL	0	-0.039	-0.016	54.039	0.000	0.000	0.000	0.000	0.000	0.000
45	A	52	ILE	0	0.032	0.017	47.875	0.000	0.000	0.000	0.000	0.000	0.000
46	A	53	THR	0	-0.144	-0.086	50.708	0.000	0.000	0.000	0.000	0.000	0.000
47	A	54	THR	0	0.012	-0.006	47.642	0.000	0.000	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.885	-0.953	43.765	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.032	0.001	41.764	0.000	0.000	0.000	0.000	0.000	0.000
50	A	57	LEU	0	0.022	0.004	35.863	0.001	0.001	0.000	0.000	0.000	0.000
51	A	58	PRO	0	0.018	0.029	35.469	0.000	0.000	0.000	0.000	0.000	0.000
52	A	59	ALA	0	0.054	0.050	34.168	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.759	0.854	27.164	0.093	0.093	0.000	0.000	0.000	0.000
54	A	61	GLU	-1	-0.805	-0.916	29.233	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.111	-0.051	23.190	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	63	GLU	-1	-0.849	-0.956	24.555	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.067	-0.026	18.260	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.784	-0.842	20.323	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.008	-0.010	17.158	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	67	ILE	0	-0.027	-0.018	15.856	0.022	0.022	0.000	0.000	0.000	0.000
61	A	68	VAL	0	0.036	0.023	15.887	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	69	PHE	0	-0.048	-0.014	10.843	0.046	0.046	0.000	0.000	0.000	0.000
63	A	70	GLY	0	-0.013	-0.014	15.872	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.884	-0.954	16.938	0.036	0.036	0.000	0.000	0.000	0.000
65	A	72	GLY	0	-0.006	0.016	18.551	0.005	0.005	0.000	0.000	0.000	0.000
66	A	73	THR	0	-0.097	-0.052	20.708	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.873	-0.952	23.337	0.011	0.011	0.000	0.000	0.000	0.000
68	A	75	THR	0	-0.011	-0.027	25.894	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	76	ASP	-1	-0.820	-0.902	21.615	0.008	0.008	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.011	0.000	21.056	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.911	0.950	22.790	0.001	0.001	0.000	0.000	0.000	0.000
72	A	79	ARG	1	1.002	0.991	24.857	0.009	0.009	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.923	0.987	14.840	0.043	0.043	0.000	0.000	0.000	0.000
74	A	81	ILE	0	0.006	0.002	21.692	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	82	GLU	-1	-0.978	-0.983	23.620	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	83	TYR	0	-0.018	-0.004	20.253	0.002	0.002	0.000	0.000	0.000	0.000
77	A	84	LEU	0	0.026	-0.001	19.646	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	85	ASN	0	0.006	-0.003	22.240	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	86	PHE	0	-0.081	-0.022	24.218	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	87	LEU	0	-0.045	-0.016	19.382	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	88	LEU	0	0.009	-0.001	21.683	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	89	HIS	0	0.001	0.019	24.833	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	90	ARG	1	0.839	0.903	24.963	0.106	0.106	0.000	0.000	0.000	0.000
84	A	91	ASP	-1	-0.912	-0.952	29.850	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	92	THR	0	-0.080	-0.051	30.753	0.005	0.005	0.000	0.000	0.000	0.000
86	A	93	ASP	-1	-0.839	-0.919	30.161	-0.090	-0.090	0.000	0.000	0.000	0.000
87	A	94	VAL	0	-0.049	-0.017	24.642	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	95	PRO	0	-0.008	0.001	23.453	0.000	0.000	0.000	0.000	0.000	0.000
89	A	96	ILE	0	0.001	-0.004	20.931	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	97	THR	0	-0.019	-0.014	17.440	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	98	PHE	0	0.073	0.025	16.023	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	99	SER	0	-0.038	-0.007	11.577	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	100	ASP	-1	-0.859	-0.932	13.611	-0.239	-0.239	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.826	-0.893	15.077	-0.128	-0.128	0.000	0.000	0.000	0.000
95	A	102	PRO	0	0.039	0.031	16.156	0.004	0.004	0.000	0.000	0.000	0.000
96	A	103	SER	0	-0.045	-0.036	18.156	0.033	0.033	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.908	0.956	20.922	0.176	0.176	0.000	0.000	0.000	0.000
98	A	105	THR	0	-0.019	0.011	21.408	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	106	TYR	0	-0.023	-0.036	21.946	0.025	0.025	0.000	0.000	0.000	0.000
100	A	107	TYR	0	0.000	-0.008	25.423	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	108	GLY	0	0.072	0.029	27.201	0.009	0.009	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.872	0.941	27.235	0.066	0.066	0.000	0.000	0.000	0.000
103	A	110	TYR	0	-0.001	-0.028	25.161	0.004	0.004	0.000	0.000	0.000	0.000
104	A	111	GLU	-1	-0.970	-0.977	27.042	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	112	PHE	0	-0.026	-0.015	28.903	0.006	0.006	0.000	0.000	0.000	0.000
106	A	113	ALA	0	0.024	0.011	26.325	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.012	-0.001	27.060	0.006	0.006	0.000	0.000	0.000	0.000
108	A	115	GLU	-1	-0.950	-0.972	26.130	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	116	GLY	0	0.000	0.011	25.789	0.003	0.003	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.942	-0.977	26.707	0.010	0.010	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.878	-0.947	24.633	0.035	0.035	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.794	0.876	21.043	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	120	GLY	0	0.005	-0.007	25.300	0.007	0.007	0.000	0.000	0.000	0.000
114	A	121	GLY	0	-0.026	-0.009	22.389	0.012	0.012	0.000	0.000	0.000	0.000
115	A	122	PHE	0	-0.051	-0.009	16.256	0.001	0.001	0.000	0.000	0.000	0.000
116	A	123	HIS	1	0.995	0.970	19.763	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	124	LYS	1	0.900	0.975	20.154	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	125	VAL	0	0.019	0.006	21.325	0.003	0.003	0.000	0.000	0.000	0.000
119	A	126	THR	0	0.000	0.011	21.784	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	127	LEU	0	-0.059	-0.033	20.276	0.003	0.003	0.000	0.000	0.000	0.000
121	A	128	ASN	0	0.005	0.016	23.978	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	129	PHE	0	-0.007	-0.005	21.571	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	130	TYR	0	0.085	0.054	26.736	0.001	0.001	0.000	0.000	0.000	0.000
124	A	131	CYS	0	-0.052	-0.038	27.905	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	132	GLN	0	-0.006	-0.001	30.580	0.009	0.009	0.000	0.000	0.000	0.000
126	A	133	ASP	-1	-0.809	-0.872	32.014	-0.078	-0.078	0.000	0.000	0.000	0.000
127	A	134	PRO	0	-0.005	0.000	31.285	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	135	LEU	0	-0.077	-0.026	30.735	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.895	0.967	24.286	0.120	0.120	0.000	0.000	0.000	0.000
130	A	137	TYR	0	-0.071	-0.092	26.897	0.010	0.010	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.000	-0.015	25.500	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	139	PRO	0	-0.035	-0.015	24.608	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.949	-0.973	26.831	-0.102	-0.102	0.000	0.000	0.000	0.000
134	A	141	VAL	0	-0.021	-0.011	30.080	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	142	THR	0	0.003	-0.003	32.481	0.005	0.005	0.000	0.000	0.000	0.000
136	A	143	THR	0	-0.065	-0.040	35.297	0.001	0.001	0.000	0.000	0.000	0.000
137	A	144	ASP	-1	-0.853	-0.921	38.346	-0.057	-0.057	0.000	0.000	0.000	0.000
138	A	145	VAL	0	-0.056	-0.027	41.584	0.002	0.002	0.000	0.000	0.000	0.000
139	A	146	THR	0	0.016	0.005	44.812	0.002	0.002	0.000	0.000	0.000	0.000
140	A	147	THR	0	0.011	0.004	48.046	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.036	-0.023	50.606	0.002	0.002	0.000	0.000	0.000	0.000
142	A	149	SER	0	-0.013	-0.010	49.873	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	150	THR	0	0.018	0.010	44.068	0.000	0.000	0.000	0.000	0.000	0.000
144	A	151	PRO	0	-0.038	-0.005	43.483	0.000	0.000	0.000	0.000	0.000	0.000
145	A	152	VAL	0	0.037	0.019	39.528	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	153	LYS	1	0.946	0.976	36.219	0.062	0.062	0.000	0.000	0.000	0.000
147	A	154	ASN	0	-0.031	-0.010	35.325	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	155	THR	0	-0.065	-0.070	31.733	0.005	0.005	0.000	0.000	0.000	0.000
149	A	156	GLY	0	0.038	0.042	31.272	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.038	-0.031	30.058	0.006	0.006	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.017	0.020	33.410	0.005	0.005	0.000	0.000	0.000	0.000
152	A	159	VAL	0	-0.010	-0.012	35.438	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	160	THR	0	-0.043	-0.014	34.852	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	161	ASN	0	0.039	0.017	37.451	0.007	0.007	0.000	0.000	0.000	0.000
155	A	162	PRO	0	-0.044	-0.025	37.863	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	163	THR	0	0.010	-0.004	37.256	0.002	0.002	0.000	0.000	0.000	0.000
157	A	164	ILE	0	-0.002	0.001	39.680	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	165	ARG	1	0.947	0.968	36.980	0.071	0.071	0.000	0.000	0.000	0.000
159	A	166	CYS	0	0.002	0.000	42.578	0.001	0.001	0.000	0.000	0.000	0.000
160	A	167	VAL	0	0.004	0.025	43.139	0.001	0.001	0.000	0.000	0.000	0.000
161	A	168	PHE	0	-0.035	-0.018	45.903	0.001	0.001	0.000	0.000	0.000	0.000
162	A	169	SER	0	0.038	0.025	49.606	0.000	0.000	0.000	0.000	0.000	0.000
163	A	170	THR	0	-0.026	-0.023	51.155	0.001	0.001	0.000	0.000	0.000	0.000
164	A	171	SER	0	-0.037	-0.021	54.260	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	172	ALA	0	0.018	0.032	54.521	0.000	0.000	0.000	0.000	0.000	0.000
166	A	173	THR	0	-0.059	-0.040	56.653	0.000	0.000	0.000	0.000	0.000	0.000
167	A	174	GLU	-1	-0.811	-0.918	56.899	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	175	TYR	0	-0.083	-0.056	47.411	0.000	0.000	0.000	0.000	0.000	0.000
169	A	176	GLU	-1	-0.826	-0.962	52.684	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	177	MET	0	-0.021	0.011	46.590	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	178	GLN	0	-0.048	-0.035	49.948	0.000	0.000	0.000	0.000	0.000	0.000
172	A	179	LEU	0	0.006	0.009	46.675	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.082	-0.058	49.908	0.002	0.002	0.000	0.000	0.000	0.000
174	A	181	ASP	-1	-0.900	-0.939	50.550	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	182	GLY	0	0.051	0.027	52.379	0.002	0.002	0.000	0.000	0.000	0.000
176	A	183	SER	0	-0.106	-0.080	54.207	0.000	0.000	0.000	0.000	0.000	0.000
177	A	184	THR	0	-0.042	-0.014	56.069	0.001	0.001	0.000	0.000	0.000	0.000
178	A	185	VAL	0	0.018	0.006	54.170	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	186	VAL	0	-0.031	0.004	51.713	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	LYS	1	0.924	0.975	46.550	0.044	0.044	0.000	0.000	0.000	0.000
181	A	188	PHE	0	-0.020	-0.021	51.404	0.000	0.000	0.000	0.000	0.000	0.000
182	A	189	LEU	0	0.075	0.048	46.720	0.000	0.000	0.000	0.000	0.000	0.000
183	A	190	LYS	1	0.858	0.937	51.218	0.030	0.030	0.000	0.000	0.000	0.000
184	A	191	VAL	0	0.011	0.022	50.859	0.000	0.000	0.000	0.000	0.000	0.000
185	A	192	VAL	0	-0.002	-0.007	54.150	0.000	0.000	0.000	0.000	0.000	0.000
186	A	193	TYR	0	-0.032	0.002	53.436	0.001	0.001	0.000	0.000	0.000	0.000
187	A	194	GLY	0	0.033	0.010	54.760	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	195	PHE	0	-0.018	-0.025	49.218	0.001	0.001	0.000	0.000	0.000	0.000
189	A	196	ASN	0	-0.029	-0.028	52.972	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	THR	0	0.054	0.018	49.044	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	GLY	0	-0.005	0.004	47.268	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	199	ASP	-1	-0.906	-0.970	42.555	-0.055	-0.055	0.000	0.000	0.000	0.000
193	A	200	THR	0	-0.054	-0.008	45.395	0.000	0.000	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.040	-0.055	39.644	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.045	0.033	43.592	0.000	0.000	0.000	0.000	0.000	0.000
196	A	203	ILE	0	-0.045	0.000	36.915	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	204	ASP	-1	-0.733	-0.894	40.722	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	205	CYS	0	-0.050	-0.019	35.282	0.001	0.001	0.000	0.000	0.000	0.000
199	A	206	HIS	0	0.069	0.022	36.344	0.003	0.003	0.000	0.000	0.000	0.000
200	A	207	GLU	-1	-0.939	-0.944	40.227	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	208	ARG	1	0.895	0.931	39.073	0.064	0.064	0.000	0.000	0.000	0.000
202	A	209	SER	0	-0.004	-0.016	44.490	0.001	0.001	0.000	0.000	0.000	0.000
203	A	210	VAL	0	-0.037	0.025	42.075	0.002	0.002	0.000	0.000	0.000	0.000
204	A	211	THR	0	0.024	0.012	45.206	0.001	0.001	0.000	0.000	0.000	0.000
205	A	212	LEU	0	-0.016	-0.007	45.499	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	213	ASN	0	0.020	0.013	43.951	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	214	GLY	0	0.004	-0.001	43.053	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	215	GLN	0	-0.058	-0.046	43.913	0.002	0.002	0.000	0.000	0.000	0.000
209	A	216	ASP	-1	-0.888	-0.965	45.842	-0.046	-0.046	0.000	0.000	0.000	0.000
210	A	217	ILE	0	-0.041	-0.014	47.536	0.002	0.002	0.000	0.000	0.000	0.000
211	A	218	MET	0	0.047	0.029	47.775	0.001	0.001	0.000	0.000	0.000	0.000
212	A	219	PRO	0	-0.044	-0.038	51.247	0.001	0.001	0.000	0.000	0.000	0.000
213	A	220	ALA	0	-0.010	-0.001	52.798	0.001	0.001	0.000	0.000	0.000	0.000
214	A	221	LEU	0	0.011	0.017	48.861	0.001	0.001	0.000	0.000	0.000	0.000
215	A	222	LEU	0	-0.048	-0.033	53.552	0.001	0.001	0.000	0.000	0.000	0.000
216	A	223	ILE	0	0.014	0.031	56.423	0.001	0.001	0.000	0.000	0.000	0.000
217	A	224	GLN	0	-0.018	-0.021	52.157	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	225	SER	0	-0.064	-0.044	52.273	0.001	0.001	0.000	0.000	0.000	0.000
219	A	226	ASP	-1	-0.877	-0.943	50.517	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	227	TRP	0	0.021	0.042	45.444	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	228	ILE	0	-0.088	-0.050	43.212	0.001	0.001	0.000	0.000	0.000	0.000
222	A	229	GLN	0	-0.015	-0.032	41.670	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	LEU	0	-0.033	0.001	38.261	0.003	0.003	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.995	0.994	39.515	0.039	0.039	0.000	0.000	0.000	0.000
225	A	232	PRO	0	0.029	0.025	36.226	0.000	0.000	0.000	0.000	0.000	0.000
226	A	233	GLN	0	-0.073	-0.046	33.456	0.005	0.005	0.000	0.000	0.000	0.000
227	A	234	VAL	0	-0.014	-0.005	37.634	0.004	0.004	0.000	0.000	0.000	0.000
228	A	235	ASN	0	-0.035	-0.021	40.757	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	236	THR	0	-0.004	-0.007	42.415	0.002	0.002	0.000	0.000	0.000	0.000
230	A	237	TYR	0	0.004	-0.002	44.393	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	238	LEU	0	0.024	0.014	43.361	0.001	0.001	0.000	0.000	0.000	0.000
232	A	239	LYS	1	0.949	0.985	47.581	0.033	0.033	0.000	0.000	0.000	0.000
233	A	240	ALA	0	0.037	0.028	48.288	0.000	0.000	0.000	0.000	0.000	0.000
234	A	241	THR	0	0.040	0.032	50.380	0.001	0.001	0.000	0.000	0.000	0.000
235	A	242	GLN	0	-0.012	-0.008	50.534	0.002	0.002	0.000	0.000	0.000	0.000
236	A	243	PRO	0	-0.042	-0.029	47.350	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	244	SER	0	0.025	0.037	45.039	0.000	0.000	0.000	0.000	0.000	0.000
238	A	245	THR	0	0.007	0.016	38.786	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	246	ILE	0	-0.029	-0.014	39.359	0.001	0.001	0.000	0.000	0.000	0.000
240	A	247	VAL	0	0.038	0.026	34.238	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	248	PHE	0	0.008	0.016	33.507	0.003	0.003	0.000	0.000	0.000	0.000
242	A	249	THR	0	0.042	0.024	29.752	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	250	GLU	-1	-0.819	-0.900	28.480	-0.105	-0.105	0.000	0.000	0.000	0.000
244	A	251	LYS	1	0.937	0.982	29.882	0.077	0.077	0.000	0.000	0.000	0.000
245	A	252	PHE	0	-0.042	-0.037	27.528	0.005	0.005	0.000	0.000	0.000	0.000
246	A	253	LEU	-1	-0.810	-0.877	29.408	-0.094	-0.094	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE )