FMO DATABASE

FMODB ID: Z2QJN

Calculation Name: 2HY7-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HY7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GCH2

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	375
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6259936.475657
FMO2-HF: Nuclear repulsion	6112810.990062
FMO2-HF: Total energy	-147125.485595
FMO2-MP2: Total energy	-147556.339172

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:12:ACE )

Summations of interaction energy for fragment #1(A:12: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.
1.68	2.999	0.01	-0.552	-0.781	-0.001

Interaction energy analysis for fragmet #1(A:12:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.026

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	14	ARG	1	0.936	0.968	3.886	1.558	2.309	-0.005	-0.300	-0.447	0.000
4	A	15	PRO	0	0.043	0.022	3.663	-0.807	-0.665	0.012	-0.148	-0.007	-0.001
5	A	16	CYS	0	-0.093	-0.026	4.335	-0.405	-0.378	0.000	-0.012	-0.016	0.000
6	A	17	TYR	0	0.066	0.020	6.147	0.286	0.286	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.018	0.011	9.811	-0.055	-0.055	0.000	0.000	0.000	0.000
8	A	19	VAL	0	-0.007	0.004	12.141	0.029	0.029	0.000	0.000	0.000	0.000
9	A	20	LEU	0	-0.009	-0.006	15.861	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	21	SER	0	0.028	-0.009	18.664	0.001	0.001	0.000	0.000	0.000	0.000
11	A	22	SER	0	-0.020	-0.006	22.139	0.001	0.001	0.000	0.000	0.000	0.000
12	A	23	HIS	0	0.020	0.024	23.856	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	24	ASP	-1	-0.745	-0.830	22.664	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	25	PHE	0	-0.014	-0.009	19.518	0.005	0.005	0.000	0.000	0.000	0.000
15	A	26	ARG	1	0.886	0.897	21.831	0.068	0.068	0.000	0.000	0.000	0.000
16	A	27	THR	0	-0.079	-0.022	24.252	0.004	0.004	0.000	0.000	0.000	0.000
17	A	28	PRO	0	-0.003	-0.004	27.268	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	29	ARG	1	0.886	0.949	29.557	0.056	0.056	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.949	0.990	24.142	0.087	0.087	0.000	0.000	0.000	0.000
20	A	31	ALA	0	0.067	0.035	26.380	0.005	0.005	0.000	0.000	0.000	0.000
21	A	32	ASN	0	-0.026	-0.046	24.521	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	33	ILE	0	0.055	0.037	19.946	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	34	HIS	0	0.001	0.016	20.738	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	35	PHE	0	0.048	0.016	21.081	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	36	ILE	0	0.035	0.023	17.760	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.013	-0.022	16.138	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	38	ASP	-1	-0.898	-0.952	16.391	-0.156	-0.156	0.000	0.000	0.000	0.000
28	A	39	GLN	0	-0.032	-0.023	17.242	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.034	-0.005	12.817	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	41	ALA	0	0.039	0.022	12.172	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	42	LEU	0	-0.059	-0.016	13.251	-0.062	-0.062	0.000	0.000	0.000	0.000
32	A	43	ARG	1	0.792	0.882	10.948	0.126	0.126	0.000	0.000	0.000	0.000
33	A	44	GLY	0	0.011	-0.002	7.887	-0.124	-0.124	0.000	0.000	0.000	0.000
34	A	45	THR	0	-0.019	0.014	6.504	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	46	THR	0	0.034	0.019	8.528	0.135	0.135	0.000	0.000	0.000	0.000
36	A	47	ARG	1	0.795	0.895	8.249	0.235	0.235	0.000	0.000	0.000	0.000
37	A	48	PHE	0	0.007	-0.002	12.856	0.036	0.036	0.000	0.000	0.000	0.000
38	A	49	PHE	0	0.002	-0.003	16.282	0.000	0.000	0.000	0.000	0.000	0.000
39	A	50	SER	0	-0.020	-0.037	18.047	0.012	0.012	0.000	0.000	0.000	0.000
40	A	51	LEU	0	0.011	-0.010	21.214	0.004	0.004	0.000	0.000	0.000	0.000
41	A	52	ARG	1	0.912	0.946	24.068	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	53	TYR	0	-0.005	-0.015	26.893	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	54	SER	0	-0.030	-0.015	28.447	0.003	0.003	0.000	0.000	0.000	0.000
44	A	55	ARG	1	0.984	0.989	31.046	0.003	0.003	0.000	0.000	0.000	0.000
45	A	56	LEU	0	0.013	0.002	34.112	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	57	SER	0	0.021	0.012	31.820	0.001	0.001	0.000	0.000	0.000	0.000
47	A	58	ARG	1	0.962	0.984	34.464	0.017	0.017	0.000	0.000	0.000	0.000
48	A	59	MET	0	-0.032	-0.015	36.811	0.000	0.000	0.000	0.000	0.000	0.000
49	A	60	LYS	1	0.874	0.950	36.078	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	61	GLY	0	0.039	0.045	37.539	0.000	0.000	0.000	0.000	0.000	0.000
51	A	62	ASP	-1	-0.808	-0.884	30.859	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	63	MET	0	0.064	0.013	31.486	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	64	ARG	1	0.777	0.841	25.665	0.014	0.014	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.047	-0.013	29.845	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	66	PRO	0	0.004	0.002	31.253	0.000	0.000	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.005	0.011	25.452	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	68	ASP	-1	-0.839	-0.890	27.822	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	69	ASP	-1	-0.907	-0.945	29.332	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	70	THR	0	-0.086	-0.052	24.609	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	71	ALA	0	-0.031	-0.018	24.365	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	72	ASN	0	-0.091	-0.055	22.676	0.003	0.003	0.000	0.000	0.000	0.000
62	A	73	THR	0	-0.007	0.006	20.928	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	74	VAL	0	0.001	-0.009	15.222	0.002	0.002	0.000	0.000	0.000	0.000
64	A	75	VAL	0	-0.014	-0.002	18.510	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	76	SER	0	-0.004	0.011	16.573	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	77	HIS	0	0.023	-0.009	18.248	0.014	0.014	0.000	0.000	0.000	0.000
67	A	78	ASN	0	-0.017	-0.016	18.976	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	79	GLY	0	0.028	0.018	16.090	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	80	VAL	0	-0.009	0.011	14.249	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.874	-0.916	11.711	-0.315	-0.315	0.000	0.000	0.000	0.000
71	A	82	CYS	0	-0.046	-0.024	14.925	0.028	0.028	0.000	0.000	0.000	0.000
72	A	83	TYR	0	0.013	0.014	17.618	0.006	0.006	0.000	0.000	0.000	0.000
73	A	84	LEU	0	0.027	0.027	19.421	0.009	0.009	0.000	0.000	0.000	0.000
74	A	85	TRP	0	-0.026	-0.002	21.808	0.003	0.003	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.876	0.946	23.529	0.018	0.018	0.000	0.000	0.000	0.000
76	A	87	THR	0	-0.016	-0.015	26.751	0.001	0.001	0.000	0.000	0.000	0.000
77	A	88	THR	0	0.025	-0.013	29.039	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	89	VAL	0	0.025	0.003	32.556	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	90	HIS	0	-0.003	-0.002	30.035	0.002	0.002	0.000	0.000	0.000	0.000
80	A	91	PRO	0	0.020	0.024	29.654	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	92	PHE	0	-0.025	-0.032	32.053	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	93	ASN	0	0.018	0.010	34.498	0.002	0.002	0.000	0.000	0.000	0.000
83	A	94	THR	0	-0.038	-0.050	37.112	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	95	ARG	1	0.925	0.965	40.440	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	96	ARG	1	0.948	0.992	42.274	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	97	SER	0	0.016	0.001	43.502	0.001	0.001	0.000	0.000	0.000	0.000
87	A	98	TRP	0	0.079	0.027	44.570	0.002	0.002	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.009	-0.006	42.087	0.001	0.001	0.000	0.000	0.000	0.000
89	A	100	ARG	1	0.972	0.995	39.730	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	101	PRO	0	0.060	0.035	38.967	0.002	0.002	0.000	0.000	0.000	0.000
91	A	102	VAL	0	0.016	0.013	38.923	0.002	0.002	0.000	0.000	0.000	0.000
92	A	103	GLU	-1	-0.789	-0.881	36.406	0.020	0.020	0.000	0.000	0.000	0.000
93	A	104	ASP	-1	-0.840	-0.926	34.674	0.033	0.033	0.000	0.000	0.000	0.000
94	A	105	ALA	0	-0.055	-0.019	33.797	0.004	0.004	0.000	0.000	0.000	0.000
95	A	106	MET	0	-0.018	-0.016	33.577	0.002	0.002	0.000	0.000	0.000	0.000
96	A	107	PHE	0	-0.005	-0.017	29.566	0.000	0.000	0.000	0.000	0.000	0.000
97	A	108	ARG	1	0.989	1.000	29.083	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	109	TRP	0	0.017	0.016	28.894	0.006	0.006	0.000	0.000	0.000	0.000
99	A	110	TYR	0	0.012	0.007	25.885	0.002	0.002	0.000	0.000	0.000	0.000
100	A	111	ALA	0	0.044	0.022	24.667	0.001	0.001	0.000	0.000	0.000	0.000
101	A	112	ALA	0	-0.029	-0.006	24.031	0.008	0.008	0.000	0.000	0.000	0.000
102	A	113	HIS	1	0.771	0.879	25.159	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	114	PRO	0	0.033	0.037	19.748	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	115	PRO	0	0.012	0.010	19.568	0.002	0.002	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.940	0.924	15.628	-0.062	-0.062	0.000	0.000	0.000	0.000
106	A	117	GLN	0	0.006	0.018	13.529	0.006	0.006	0.000	0.000	0.000	0.000
107	A	118	LEU	0	0.009	0.010	14.490	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	LEU	0	0.008	0.004	14.279	0.023	0.023	0.000	0.000	0.000	0.000
109	A	120	ASP	-1	-0.804	-0.892	11.902	0.150	0.150	0.000	0.000	0.000	0.000
110	A	121	TRP	0	0.037	0.002	10.072	0.054	0.054	0.000	0.000	0.000	0.000
111	A	122	MET	0	-0.022	0.010	9.633	0.039	0.039	0.000	0.000	0.000	0.000
112	A	123	ARG	1	0.903	0.957	9.072	-0.246	-0.246	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.907	-0.952	5.989	0.141	0.141	0.000	0.000	0.000	0.000
114	A	125	SER	0	-0.055	-0.032	4.884	0.058	0.114	0.000	-0.003	-0.054	0.000
115	A	126	ASP	-1	-0.819	-0.900	3.965	1.525	1.868	0.003	-0.089	-0.257	0.000
116	A	127	VAL	0	-0.040	-0.015	7.139	-0.105	-0.105	0.000	0.000	0.000	0.000
117	A	128	ILE	0	-0.012	-0.010	10.515	-0.053	-0.053	0.000	0.000	0.000	0.000
118	A	129	VAL	0	-0.003	0.002	13.242	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	130	PHE	0	-0.004	-0.022	16.402	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	131	GLU	-1	-0.769	-0.851	19.586	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	132	SER	0	0.009	0.016	22.589	0.005	0.005	0.000	0.000	0.000	0.000
122	A	133	GLY	0	0.026	0.006	26.008	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	134	ILE	0	-0.036	-0.034	24.857	0.005	0.005	0.000	0.000	0.000	0.000
124	A	135	ALA	0	0.028	0.014	20.974	0.005	0.005	0.000	0.000	0.000	0.000
125	A	136	VAL	0	0.043	0.031	22.164	0.011	0.011	0.000	0.000	0.000	0.000
126	A	137	ALA	0	-0.056	-0.026	24.072	0.008	0.008	0.000	0.000	0.000	0.000
127	A	138	PHE	0	-0.043	-0.036	19.683	0.001	0.001	0.000	0.000	0.000	0.000
128	A	139	ILE	0	0.053	0.038	19.398	0.014	0.014	0.000	0.000	0.000	0.000
129	A	140	GLU	-1	-0.840	-0.925	19.461	0.140	0.140	0.000	0.000	0.000	0.000
130	A	141	LEU	0	-0.058	-0.034	18.004	0.013	0.013	0.000	0.000	0.000	0.000
131	A	142	ALA	0	0.043	0.009	15.301	0.020	0.020	0.000	0.000	0.000	0.000
132	A	143	LYS	1	0.955	0.993	15.198	-0.177	-0.177	0.000	0.000	0.000	0.000
133	A	144	ARG	1	0.917	0.961	16.937	-0.105	-0.105	0.000	0.000	0.000	0.000
134	A	145	VAL	0	-0.084	-0.034	12.718	0.012	0.012	0.000	0.000	0.000	0.000
135	A	146	ASN	0	-0.009	-0.020	8.345	0.047	0.047	0.000	0.000	0.000	0.000
136	A	147	PRO	0	-0.016	0.001	12.662	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	148	ALA	0	-0.019	-0.006	10.329	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	149	ALA	0	-0.025	0.011	10.229	0.010	0.010	0.000	0.000	0.000	0.000
139	A	150	LYS	1	0.894	0.952	11.040	-0.193	-0.193	0.000	0.000	0.000	0.000
140	A	151	LEU	0	-0.050	-0.042	13.128	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	152	VAL	0	0.016	-0.006	15.209	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	153	TYR	0	0.035	0.022	17.736	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.841	0.914	20.766	0.004	0.004	0.000	0.000	0.000	0.000
144	A	155	ALA	0	0.005	-0.002	22.528	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	SER	0	-0.015	-0.056	25.494	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	157	ASP	-1	-0.872	-0.924	27.523	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	158	GLY	0	0.022	0.009	29.821	0.004	0.004	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.010	-0.022	28.494	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	160	SER	0	0.024	-0.019	32.356	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	161	THR	0	-0.017	-0.001	34.991	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	162	ILE	0	-0.061	-0.024	30.092	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	ASN	0	-0.020	-0.004	34.507	0.001	0.001	0.000	0.000	0.000	0.000
153	A	164	VAL	0	-0.013	0.001	30.560	0.000	0.000	0.000	0.000	0.000	0.000
154	A	165	ALA	0	-0.005	-0.008	33.748	0.000	0.000	0.000	0.000	0.000	0.000
155	A	166	SER	0	0.047	0.034	34.091	0.003	0.003	0.000	0.000	0.000	0.000
156	A	167	TYR	0	0.031	0.000	28.080	0.002	0.002	0.000	0.000	0.000	0.000
157	A	168	ILE	0	-0.032	-0.017	27.944	0.004	0.004	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.886	-0.941	30.221	0.026	0.026	0.000	0.000	0.000	0.000
159	A	170	ARG	1	0.887	0.921	32.144	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	171	GLU	-1	-0.837	-0.906	26.336	0.074	0.074	0.000	0.000	0.000	0.000
161	A	172	PHE	0	-0.011	-0.024	25.321	0.006	0.006	0.000	0.000	0.000	0.000
162	A	173	ASP	-1	-0.870	-0.937	28.218	0.043	0.043	0.000	0.000	0.000	0.000
163	A	174	ARG	1	0.718	0.863	25.613	-0.077	-0.077	0.000	0.000	0.000	0.000
164	A	175	VAL	0	-0.021	-0.022	23.927	0.006	0.006	0.000	0.000	0.000	0.000
165	A	176	ALA	0	0.031	0.035	24.674	0.009	0.009	0.000	0.000	0.000	0.000
166	A	177	PRO	0	0.015	0.000	24.812	0.005	0.005	0.000	0.000	0.000	0.000
167	A	178	THR	0	-0.094	-0.048	22.364	0.010	0.010	0.000	0.000	0.000	0.000
168	A	179	LEU	0	-0.032	-0.005	19.913	0.016	0.016	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.793	-0.873	16.344	0.188	0.188	0.000	0.000	0.000	0.000
170	A	181	VAL	0	-0.058	-0.028	18.128	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.004	0.016	20.389	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	183	ALA	0	0.024	0.005	21.767	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	184	LEU	0	-0.008	-0.010	23.685	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	185	VAL	0	-0.013	0.003	26.891	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	186	SER	0	-0.026	-0.054	28.554	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	187	PRO	0	0.059	0.020	31.841	0.003	0.003	0.000	0.000	0.000	0.000
177	A	188	ALA	0	-0.010	0.004	33.205	0.002	0.002	0.000	0.000	0.000	0.000
178	A	189	MET	0	-0.084	-0.036	30.209	0.001	0.001	0.000	0.000	0.000	0.000
179	A	190	ALA	0	0.003	-0.005	32.037	0.003	0.003	0.000	0.000	0.000	0.000
180	A	191	ALA	0	-0.018	0.002	33.010	0.003	0.003	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.884	-0.907	34.758	0.018	0.018	0.000	0.000	0.000	0.000
182	A	193	VAL	0	-0.052	-0.020	28.609	0.003	0.003	0.000	0.000	0.000	0.000
183	A	194	VAL	0	-0.005	0.014	31.661	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	SER	0	-0.047	-0.062	27.049	0.006	0.006	0.000	0.000	0.000	0.000
185	A	196	ARG	1	0.940	0.967	29.396	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	197	ASP	-1	-0.866	-0.933	27.054	0.059	0.059	0.000	0.000	0.000	0.000
187	A	198	ASN	0	-0.082	-0.030	22.952	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	199	VAL	0	0.001	0.009	24.178	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	200	PHE	0	-0.004	-0.017	22.660	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	201	HIS	0	-0.036	-0.017	26.347	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	202	VAL	0	0.000	-0.004	22.819	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	203	GLY	0	0.042	0.031	25.977	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	HIS	0	-0.033	-0.033	26.321	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	205	GLY	0	0.052	0.034	25.778	0.001	0.001	0.000	0.000	0.000	0.000
195	A	206	VAL	0	-0.049	-0.020	26.755	0.001	0.001	0.000	0.000	0.000	0.000
196	A	207	ASP	-1	-0.843	-0.945	26.944	-0.082	-0.082	0.000	0.000	0.000	0.000
197	A	208	HIS	0	0.007	-0.002	25.221	0.009	0.009	0.000	0.000	0.000	0.000
198	A	209	ASN	0	0.007	0.003	27.749	0.005	0.005	0.000	0.000	0.000	0.000
199	A	210	LEU	0	0.048	0.024	30.467	0.002	0.002	0.000	0.000	0.000	0.000
200	A	211	ASP	-1	-0.764	-0.877	32.885	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	212	GLN	0	-0.045	-0.033	33.025	0.003	0.003	0.000	0.000	0.000	0.000
202	A	213	LEU	0	-0.038	-0.009	30.980	0.000	0.000	0.000	0.000	0.000	0.000
203	A	214	GLY	0	-0.017	-0.002	35.375	0.002	0.002	0.000	0.000	0.000	0.000
204	A	215	ASP	-1	-0.967	-0.959	38.659	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	216	PRO	0	0.056	0.030	39.481	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	217	SER	0	-0.016	-0.025	42.637	0.000	0.000	0.000	0.000	0.000	0.000
207	A	218	PRO	0	-0.035	-0.012	43.347	0.000	0.000	0.000	0.000	0.000	0.000
208	A	219	TYR	0	-0.100	-0.071	44.760	0.001	0.001	0.000	0.000	0.000	0.000
209	A	220	ALA	0	0.051	0.032	49.021	0.000	0.000	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.902	-0.960	52.493	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	222	GLY	0	0.003	0.004	55.100	0.000	0.000	0.000	0.000	0.000	0.000
212	A	223	ILE	0	-0.049	-0.025	53.155	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	224	HIS	0	0.073	0.052	49.119	0.000	0.000	0.000	0.000	0.000	0.000
214	A	225	ALA	0	0.013	0.017	48.194	0.000	0.000	0.000	0.000	0.000	0.000
215	A	226	VAL	0	-0.006	0.004	42.506	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	227	ALA	0	0.020	0.011	43.118	0.001	0.001	0.000	0.000	0.000	0.000
217	A	228	VAL	0	0.037	0.029	37.282	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	229	GLY	0	-0.025	-0.013	37.905	0.001	0.001	0.000	0.000	0.000	0.000
219	A	230	SER	0	0.025	0.008	37.825	0.002	0.002	0.000	0.000	0.000	0.000
220	A	231	MET	0	-0.061	-0.018	35.945	0.002	0.002	0.000	0.000	0.000	0.000
221	A	232	LEU	0	-0.031	-0.020	38.969	0.000	0.000	0.000	0.000	0.000	0.000
222	A	233	PHE	0	0.037	0.025	42.208	0.000	0.000	0.000	0.000	0.000	0.000
223	A	234	ASP	-1	-0.822	-0.917	43.943	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	235	PRO	0	-0.024	-0.020	47.661	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	236	GLU	-1	-0.881	-0.948	50.022	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	237	PHE	0	0.013	0.006	49.711	0.000	0.000	0.000	0.000	0.000	0.000
227	A	238	PHE	0	0.035	-0.008	46.642	0.000	0.000	0.000	0.000	0.000	0.000
228	A	239	VAL	0	-0.037	0.017	52.403	0.000	0.000	0.000	0.000	0.000	0.000
229	A	240	VAL	0	-0.003	0.006	55.549	0.000	0.000	0.000	0.000	0.000	0.000
230	A	241	ALA	0	-0.003	0.004	53.281	0.000	0.000	0.000	0.000	0.000	0.000
231	A	242	SER	0	-0.047	-0.036	54.817	0.000	0.000	0.000	0.000	0.000	0.000
232	A	243	LYS	1	0.993	0.995	56.331	0.010	0.010	0.000	0.000	0.000	0.000
233	A	244	ALA	0	-0.023	-0.009	58.399	0.000	0.000	0.000	0.000	0.000	0.000
234	A	245	PHE	0	-0.036	-0.013	56.436	0.000	0.000	0.000	0.000	0.000	0.000
235	A	246	PRO	0	0.020	0.017	57.573	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	247	GLN	0	0.027	0.003	58.091	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	VAL	0	-0.055	-0.018	52.830	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	249	THR	0	0.009	0.010	51.522	0.000	0.000	0.000	0.000	0.000	0.000
239	A	250	PHE	0	-0.025	-0.020	50.060	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	251	HIS	0	0.012	0.029	46.074	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	252	VAL	0	0.004	0.000	45.416	0.000	0.000	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.027	0.004	39.769	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.012	0.000	39.261	0.000	0.000	0.000	0.000	0.000	0.000
244	A	255	SER	0	0.017	0.006	39.775	0.000	0.000	0.000	0.000	0.000	0.000
245	A	256	GLY	0	0.000	-0.005	41.042	0.001	0.001	0.000	0.000	0.000	0.000
246	A	257	MET	0	-0.053	-0.006	41.696	0.002	0.002	0.000	0.000	0.000	0.000
247	A	258	GLY	0	0.040	0.020	45.412	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	259	ARG	1	0.850	0.919	48.119	0.018	0.018	0.000	0.000	0.000	0.000
249	A	260	HIS	0	0.046	0.032	51.313	0.000	0.000	0.000	0.000	0.000	0.000
250	A	261	PRO	0	0.004	-0.003	52.975	0.000	0.000	0.000	0.000	0.000	0.000
251	A	262	GLY	0	0.011	-0.001	56.035	0.000	0.000	0.000	0.000	0.000	0.000
252	A	263	TYR	0	-0.080	-0.044	48.749	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	GLY	0	0.076	0.042	55.575	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	ASP	-1	-0.904	-0.972	56.215	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	266	ASN	0	-0.064	-0.019	55.955	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	267	VAL	0	-0.013	0.003	50.694	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	268	ILE	0	0.017	0.014	48.825	0.000	0.000	0.000	0.000	0.000	0.000
258	A	269	VAL	0	-0.013	-0.010	46.969	0.000	0.000	0.000	0.000	0.000	0.000
259	A	270	TYR	0	-0.043	-0.052	43.555	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	271	GLY	0	0.020	0.005	42.268	0.001	0.001	0.000	0.000	0.000	0.000
261	A	272	GLU	-1	-0.943	-0.996	35.567	-0.037	-0.037	0.000	0.000	0.000	0.000
262	A	273	MET	0	0.018	0.036	37.396	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	274	LYN	0	-0.038	-0.015	28.937	0.000	0.000	0.000	0.000	0.000	0.000
264	A	275	HIS	0	0.030	-0.007	29.942	0.004	0.004	0.000	0.000	0.000	0.000
265	A	276	ALA	0	0.036	0.021	31.530	0.003	0.003	0.000	0.000	0.000	0.000
266	A	277	GLN	0	0.041	0.030	33.281	0.000	0.000	0.000	0.000	0.000	0.000
267	A	278	THR	0	-0.047	-0.044	35.362	0.004	0.004	0.000	0.000	0.000	0.000
268	A	279	ILE	0	0.012	0.009	33.604	0.003	0.003	0.000	0.000	0.000	0.000
269	A	280	GLY	0	0.065	0.053	37.238	0.002	0.002	0.000	0.000	0.000	0.000
270	A	281	TYR	0	0.000	-0.018	40.505	0.001	0.001	0.000	0.000	0.000	0.000
271	A	282	ILE	0	-0.009	0.015	37.149	0.003	0.003	0.000	0.000	0.000	0.000
272	A	283	LYS	1	0.830	0.931	38.536	0.039	0.039	0.000	0.000	0.000	0.000
273	A	284	HIS	0	0.004	-0.010	41.346	0.003	0.003	0.000	0.000	0.000	0.000
274	A	285	ALA	0	-0.011	0.027	44.397	0.001	0.001	0.000	0.000	0.000	0.000
275	A	286	ARG	1	0.896	0.936	46.294	0.016	0.016	0.000	0.000	0.000	0.000
276	A	287	PHE	0	0.007	-0.015	46.735	0.001	0.001	0.000	0.000	0.000	0.000
277	A	288	GLY	0	0.047	0.019	43.685	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	289	ILE	0	0.000	0.006	44.290	0.002	0.002	0.000	0.000	0.000	0.000
279	A	290	ALA	0	-0.034	-0.030	41.543	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	291	PRO	0	-0.003	0.014	42.906	0.001	0.001	0.000	0.000	0.000	0.000
281	A	292	TYR	0	-0.014	-0.027	38.325	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	293	ALA	0	0.032	0.006	44.358	0.001	0.001	0.000	0.000	0.000	0.000
283	A	294	SER	0	-0.013	-0.006	44.885	0.001	0.001	0.000	0.000	0.000	0.000
284	A	295	GLU	-1	-0.785	-0.912	45.097	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	296	GLN	0	-0.076	-0.022	44.901	0.001	0.001	0.000	0.000	0.000	0.000
286	A	297	VAL	0	-0.025	-0.019	40.368	0.000	0.000	0.000	0.000	0.000	0.000
287	A	298	PRO	0	-0.016	0.010	36.595	0.001	0.001	0.000	0.000	0.000	0.000
288	A	299	VAL	0	0.103	0.029	39.426	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	300	TYR	0	-0.011	-0.021	33.622	0.000	0.000	0.000	0.000	0.000	0.000
290	A	301	LEU	0	0.008	0.013	35.621	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	302	ALA	0	-0.002	0.010	36.940	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	303	ASP	-1	-0.787	-0.843	33.785	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	304	SER	0	-0.010	-0.016	31.784	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	305	SER	0	0.019	0.006	32.491	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	306	MET	0	0.020	0.005	27.866	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	307	LYS	1	0.860	0.934	33.128	0.019	0.019	0.000	0.000	0.000	0.000
297	A	308	LEU	0	0.015	0.007	36.402	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	309	LEU	0	0.010	0.024	30.481	0.000	0.000	0.000	0.000	0.000	0.000
299	A	310	GLN	0	-0.001	-0.011	32.401	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	311	TYR	0	-0.035	-0.040	35.537	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	312	ASP	-1	-0.756	-0.861	36.940	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	313	PHE	0	-0.043	-0.017	32.921	0.000	0.000	0.000	0.000	0.000	0.000
303	A	314	PHE	0	-0.055	-0.037	36.264	0.000	0.000	0.000	0.000	0.000	0.000
304	A	315	GLY	0	-0.008	-0.007	39.490	0.001	0.001	0.000	0.000	0.000	0.000
305	A	316	LEU	0	-0.106	-0.029	41.515	0.001	0.001	0.000	0.000	0.000	0.000
306	A	317	PRO	0	0.026	0.020	43.277	0.001	0.001	0.000	0.000	0.000	0.000
307	A	318	ALA	0	0.003	0.000	43.113	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	319	VAL	0	0.021	0.018	45.256	0.001	0.001	0.000	0.000	0.000	0.000
309	A	320	CYS	0	-0.060	-0.035	43.999	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	321	PRO	0	0.053	0.035	44.584	0.001	0.001	0.000	0.000	0.000	0.000
311	A	322	ASN	0	0.087	0.027	46.050	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	323	ALA	0	-0.046	-0.016	44.593	0.000	0.000	0.000	0.000	0.000	0.000
313	A	324	VAL	0	-0.073	-0.037	40.979	0.000	0.000	0.000	0.000	0.000	0.000
314	A	325	VAL	0	0.007	0.003	41.886	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	326	GLY	0	0.029	-0.001	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	327	PRO	0	-0.014	0.002	39.297	0.000	0.000	0.000	0.000	0.000	0.000
317	A	328	TYR	0	-0.069	-0.068	36.339	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	329	LYS	1	0.944	0.980	42.523	0.009	0.009	0.000	0.000	0.000	0.000
319	A	330	SER	0	0.000	-0.012	44.017	0.000	0.000	0.000	0.000	0.000	0.000
320	A	331	ARG	1	0.790	0.903	38.012	0.011	0.011	0.000	0.000	0.000	0.000
321	A	332	PHE	0	-0.012	-0.012	45.959	0.001	0.001	0.000	0.000	0.000	0.000
322	A	333	GLY	0	0.050	0.019	48.656	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	334	TYR	0	0.007	0.011	47.997	0.000	0.000	0.000	0.000	0.000	0.000
324	A	335	THR	0	-0.009	-0.011	50.327	0.001	0.001	0.000	0.000	0.000	0.000
325	A	336	PRO	0	0.010	-0.006	48.620	0.000	0.000	0.000	0.000	0.000	0.000
326	A	337	GLY	0	0.058	0.043	51.485	0.001	0.001	0.000	0.000	0.000	0.000
327	A	338	ASN	0	-0.048	-0.007	54.733	0.000	0.000	0.000	0.000	0.000	0.000
328	A	339	ALA	0	0.071	0.021	56.317	0.000	0.000	0.000	0.000	0.000	0.000
329	A	340	ASP	-1	-0.849	-0.923	57.915	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	341	SER	0	-0.050	-0.035	54.992	0.000	0.000	0.000	0.000	0.000	0.000
331	A	342	VAL	0	-0.015	-0.006	52.733	0.000	0.000	0.000	0.000	0.000	0.000
332	A	343	ILE	0	0.012	-0.003	54.481	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	344	ALA	0	0.018	0.013	56.854	0.000	0.000	0.000	0.000	0.000	0.000
334	A	345	ALA	0	0.021	0.017	51.380	0.000	0.000	0.000	0.000	0.000	0.000
335	A	346	ILE	0	-0.026	-0.018	52.017	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	347	THR	0	-0.030	-0.018	53.504	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	348	GLN	0	-0.020	-0.017	53.242	0.000	0.000	0.000	0.000	0.000	0.000
338	A	349	ALA	0	-0.025	-0.011	49.613	0.000	0.000	0.000	0.000	0.000	0.000
339	A	350	LEU	0	-0.078	-0.035	51.183	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	351	GLU	-1	-0.899	-0.948	53.526	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	352	ALA	0	-0.062	-0.009	49.660	0.000	0.000	0.000	0.000	0.000	0.000
342	A	353	PRO	0	-0.009	-0.006	49.681	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	354	ARG	1	0.842	0.930	43.206	0.024	0.024	0.000	0.000	0.000	0.000
344	A	355	VAL	0	-0.017	-0.014	43.828	0.000	0.000	0.000	0.000	0.000	0.000
345	A	356	ARG	1	0.843	0.905	36.775	0.032	0.032	0.000	0.000	0.000	0.000
346	A	357	TYR	0	0.007	-0.010	40.132	0.001	0.001	0.000	0.000	0.000	0.000
347	A	358	ARG	1	0.877	0.951	33.387	0.017	0.017	0.000	0.000	0.000	0.000
348	A	359	GLN	0	0.013	0.010	31.291	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	360	CYS	0	-0.038	-0.018	31.339	0.002	0.002	0.000	0.000	0.000	0.000
350	A	361	LEU	0	0.044	0.032	25.575	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	362	ASN	0	0.088	0.047	24.198	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	363	TRP	0	0.077	0.015	22.183	0.003	0.003	0.000	0.000	0.000	0.000
353	A	364	SER	0	0.022	0.033	19.599	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	365	ASP	-1	-0.849	-0.922	19.822	-0.056	-0.056	0.000	0.000	0.000	0.000
355	A	366	THR	0	-0.060	-0.036	21.969	0.012	0.012	0.000	0.000	0.000	0.000
356	A	367	THR	0	-0.021	-0.039	16.243	0.009	0.009	0.000	0.000	0.000	0.000
357	A	368	ASP	-1	-0.840	-0.910	17.224	-0.070	-0.070	0.000	0.000	0.000	0.000
358	A	369	ARG	1	0.884	0.944	18.205	0.040	0.040	0.000	0.000	0.000	0.000
359	A	370	VAL	0	-0.040	-0.020	18.183	0.013	0.013	0.000	0.000	0.000	0.000
360	A	371	LEU	0	-0.024	-0.005	13.016	0.016	0.016	0.000	0.000	0.000	0.000
361	A	372	ASP	-1	-0.905	-0.959	14.713	0.093	0.093	0.000	0.000	0.000	0.000
362	A	373	PRO	0	0.043	0.033	17.557	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	374	ARG	1	0.823	0.899	19.836	-0.092	-0.092	0.000	0.000	0.000	0.000
364	A	375	ALA	0	-0.011	0.005	19.497	0.001	0.001	0.000	0.000	0.000	0.000
365	A	376	TYR	0	-0.024	0.000	19.619	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	377	PRO	0	0.022	0.007	24.439	0.002	0.002	0.000	0.000	0.000	0.000
367	A	378	GLU	-1	-0.855	-0.939	27.131	0.004	0.004	0.000	0.000	0.000	0.000
368	A	379	THR	0	-0.049	-0.020	24.543	0.001	0.001	0.000	0.000	0.000	0.000
369	A	380	ARG	1	0.903	0.969	24.572	-0.046	-0.046	0.000	0.000	0.000	0.000
370	A	381	LEU	0	0.011	0.012	28.611	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	382	TYR	0	-0.018	-0.008	30.329	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	383	PRO	0	-0.007	-0.023	31.285	0.000	0.000	0.000	0.000	0.000	0.000
373	A	384	HIS	0	0.026	0.016	29.756	0.005	0.005	0.000	0.000	0.000	0.000
374	A	385	PRO	0	-0.035	-0.003	26.393	0.000	0.000	0.000	0.000	0.000	0.000
375	A	386	NME	0	0.026	0.017	29.663	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ACE )