FMO DATABASE

FMODB ID: 9Y552

Calculation Name: 2YX0-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YX0

Chain ID: A

ChEMBL ID:

UniProt ID: O59412

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	332
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5739401.413538
FMO2-HF: Nuclear repulsion	5602032.735026
FMO2-HF: Total energy	-137368.678513
FMO2-MP2: Total energy	-137764.596643

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:10:ACE )

Summations of interaction energy for fragment #1(A:10: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.
0.349	1.601	0.139	-0.563	-0.828	-0.002

Interaction energy analysis for fragmet #1(A:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.001

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	12	ILE	0	-0.014	0.012	3.855	0.923	1.785	-0.005	-0.386	-0.471	-0.001
4	A	13	THR	0	-0.015	-0.010	6.169	-0.142	-0.142	0.000	0.000	0.000	0.000
5	A	14	VAL	0	0.006	-0.002	9.762	0.098	0.098	0.000	0.000	0.000	0.000
6	A	15	GLN	0	-0.034	-0.018	12.815	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	16	ALA	0	-0.006	-0.016	16.284	0.025	0.025	0.000	0.000	0.000	0.000
8	A	17	ASN	0	-0.073	-0.037	18.649	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	18	PRO	0	-0.010	-0.010	21.034	0.013	0.013	0.000	0.000	0.000	0.000
10	A	19	ASN	0	0.014	0.033	23.722	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	20	MET	0	-0.037	-0.026	25.088	0.007	0.007	0.000	0.000	0.000	0.000
12	A	21	PRO	0	0.051	0.039	27.877	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	22	LYS	1	0.990	0.967	25.893	0.117	0.117	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.881	-0.939	25.590	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	24	VAL	0	0.016	0.009	26.714	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	25	ALA	0	0.042	0.012	22.568	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.897	-0.942	21.091	-0.182	-0.182	0.000	0.000	0.000	0.000
18	A	27	LEU	0	-0.013	-0.014	22.400	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	28	PHE	0	0.012	-0.006	21.362	0.004	0.004	0.000	0.000	0.000	0.000
20	A	29	ARG	1	0.942	0.968	17.639	0.192	0.192	0.000	0.000	0.000	0.000
21	A	30	LYS	1	0.934	0.973	18.541	0.114	0.114	0.000	0.000	0.000	0.000
22	A	31	GLN	0	-0.074	-0.016	20.792	0.015	0.015	0.000	0.000	0.000	0.000
23	A	32	HIS	0	-0.045	-0.043	16.437	0.009	0.009	0.000	0.000	0.000	0.000
24	A	33	TYR	0	-0.025	-0.004	16.618	0.014	0.014	0.000	0.000	0.000	0.000
25	A	34	GLU	-1	-0.841	-0.924	12.468	-0.347	-0.347	0.000	0.000	0.000	0.000
26	A	35	ILE	0	-0.046	-0.042	15.633	0.023	0.023	0.000	0.000	0.000	0.000
27	A	36	VAL	0	-0.013	-0.003	16.025	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.011	0.007	18.397	0.017	0.017	0.000	0.000	0.000	0.000
29	A	38	ARG	1	0.845	0.912	20.756	0.096	0.096	0.000	0.000	0.000	0.000
30	A	39	HIS	0	0.023	0.029	24.041	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	40	SER	0	0.077	0.047	21.088	0.014	0.014	0.000	0.000	0.000	0.000
32	A	41	GLY	0	-0.003	-0.002	19.013	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	42	VAL	0	0.015	0.017	15.089	0.018	0.018	0.000	0.000	0.000	0.000
34	A	43	LYS	1	0.951	0.986	16.783	0.013	0.013	0.000	0.000	0.000	0.000
35	A	44	LEU	0	0.000	0.012	12.547	0.022	0.022	0.000	0.000	0.000	0.000
36	A	45	CYS	0	-0.022	-0.011	16.872	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	46	HIS	0	0.032	0.012	19.763	0.004	0.004	0.000	0.000	0.000	0.000
38	A	47	TRP	0	-0.096	-0.056	20.622	0.005	0.005	0.000	0.000	0.000	0.000
39	A	48	LEU	0	0.060	0.016	14.992	0.002	0.002	0.000	0.000	0.000	0.000
40	A	49	LYS	1	1.018	1.038	17.497	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	50	LYS	1	0.944	0.963	18.561	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.046	0.016	20.326	0.009	0.009	0.000	0.000	0.000	0.000
43	A	52	LEU	0	0.036	0.000	13.910	0.009	0.009	0.000	0.000	0.000	0.000
44	A	53	THR	0	-0.038	-0.039	17.093	0.010	0.010	0.000	0.000	0.000	0.000
45	A	54	GLU	-1	-0.956	-0.981	19.487	0.054	0.054	0.000	0.000	0.000	0.000
46	A	55	GLY	0	0.006	0.015	22.171	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	56	ARG	1	0.905	0.960	23.654	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	57	PHE	0	0.109	0.046	24.118	0.008	0.008	0.000	0.000	0.000	0.000
49	A	58	CYS	0	-0.046	0.046	25.433	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	59	TYR	0	0.038	0.004	27.338	0.002	0.002	0.000	0.000	0.000	0.000
51	A	60	LYS	1	0.997	0.983	26.513	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	61	GLN	0	-0.011	0.019	26.045	0.004	0.004	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.888	0.936	29.039	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	63	PHE	0	-0.023	-0.004	32.531	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	64	TYR	0	0.012	-0.026	31.117	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.039	0.038	30.242	0.001	0.001	0.000	0.000	0.000	0.000
57	A	66	ILE	0	-0.023	-0.001	25.099	0.005	0.005	0.000	0.000	0.000	0.000
58	A	67	HIS	0	0.037	0.012	22.745	0.003	0.003	0.000	0.000	0.000	0.000
59	A	68	SER	0	0.006	-0.059	22.001	0.006	0.006	0.000	0.000	0.000	0.000
60	A	69	HIS	0	-0.108	-0.066	17.728	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	70	ARG	1	0.912	0.957	17.307	-0.152	-0.152	0.000	0.000	0.000	0.000
62	A	71	CYS	0	-0.034	-0.003	18.751	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	72	LEU	0	0.002	0.011	15.901	0.006	0.006	0.000	0.000	0.000	0.000
64	A	73	GLN	0	-0.018	-0.014	18.192	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	74	MET	0	0.000	0.000	19.092	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	75	THR	0	0.025	0.000	20.987	0.007	0.007	0.000	0.000	0.000	0.000
67	A	76	PRO	0	0.046	0.027	22.944	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	77	VAL	0	-0.011	0.010	25.014	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	78	LEU	0	-0.044	-0.019	22.035	0.002	0.002	0.000	0.000	0.000	0.000
70	A	79	ALA	0	-0.011	-0.008	25.659	0.001	0.001	0.000	0.000	0.000	0.000
71	A	80	TRP	0	0.025	0.025	26.946	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	81	CYS	0	-0.039	0.001	31.414	0.003	0.003	0.000	0.000	0.000	0.000
73	A	82	THR	0	0.084	0.018	34.048	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	83	HIS	0	0.013	0.003	36.550	0.002	0.002	0.000	0.000	0.000	0.000
75	A	84	ASN	0	0.060	0.026	36.167	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	88	CYS	0	-0.072	-0.033	32.488	0.002	0.002	0.000	0.000	0.000	0.000
77	A	86	ILE	0	0.022	0.007	36.309	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	87	PHE	0	-0.009	0.006	34.209	0.000	0.000	0.000	0.000	0.000	0.000
79	A	89	TRP	0	-0.004	0.013	28.538	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	90	ARG	1	0.851	0.918	28.069	0.029	0.029	0.000	0.000	0.000	0.000
81	A	91	PRO	0	-0.055	-0.022	24.440	0.000	0.000	0.000	0.000	0.000	0.000
82	A	92	MET	0	-0.022	0.009	27.623	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	93	GLU	-1	-0.769	-0.865	30.635	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	94	ASN	0	-0.026	-0.003	34.420	0.003	0.003	0.000	0.000	0.000	0.000
85	A	95	PHE	0	-0.019	-0.020	29.778	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	96	LEU	0	-0.014	-0.020	29.647	0.000	0.000	0.000	0.000	0.000	0.000
87	A	97	GLY	0	0.009	0.009	33.732	0.000	0.000	0.000	0.000	0.000	0.000
88	A	98	THR	0	0.012	-0.010	35.109	0.000	0.000	0.000	0.000	0.000	0.000
89	A	99	GLU	-1	-0.946	-0.957	35.603	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	100	LEU	0	-0.013	0.006	28.329	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	101	PRO	0	0.019	0.029	30.677	0.001	0.001	0.000	0.000	0.000	0.000
92	A	102	GLN	0	-0.010	0.022	31.049	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	103	PRO	0	-0.022	-0.035	28.520	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	104	TRP	0	-0.030	-0.043	28.758	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.773	-0.888	23.466	-0.081	-0.081	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.816	-0.900	24.766	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	107	PRO	0	0.072	0.012	24.116	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.047	0.027	22.798	0.004	0.004	0.000	0.000	0.000	0.000
99	A	109	PHE	0	-0.008	-0.003	19.219	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	110	ILE	0	-0.011	-0.003	19.002	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	111	VAL	0	0.024	0.023	18.761	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	112	GLU	-1	-0.795	-0.884	16.523	0.037	0.037	0.000	0.000	0.000	0.000
103	A	113	GLU	-1	-0.853	-0.935	14.498	-0.174	-0.174	0.000	0.000	0.000	0.000
104	A	114	SER	0	-0.002	-0.002	13.988	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	115	ILE	0	0.004	0.014	12.208	0.014	0.014	0.000	0.000	0.000	0.000
106	A	116	LYS	1	0.857	0.935	10.129	0.143	0.143	0.000	0.000	0.000	0.000
107	A	117	ALA	0	0.017	-0.006	9.575	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	118	GLN	0	0.030	0.016	11.066	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	119	ARG	1	0.858	0.925	6.870	-0.306	-0.306	0.000	0.000	0.000	0.000
110	A	120	LYS	1	0.856	0.931	6.484	0.548	0.548	0.000	0.000	0.000	0.000
111	A	121	LEU	0	0.002	0.004	7.542	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	122	LEU	0	-0.017	-0.007	8.816	0.029	0.029	0.000	0.000	0.000	0.000
113	A	123	ILE	0	0.019	0.007	2.861	-0.146	0.213	0.144	-0.172	-0.331	-0.001
114	A	124	GLY	0	-0.062	-0.006	6.191	0.013	0.013	0.000	0.000	0.000	0.000
115	A	125	TYR	0	-0.066	-0.026	8.664	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.867	0.944	8.694	-0.353	-0.353	0.000	0.000	0.000	0.000
117	A	127	GLY	0	-0.013	-0.024	8.746	0.153	0.153	0.000	0.000	0.000	0.000
118	A	128	ASN	0	-0.001	-0.032	10.972	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	129	PRO	0	0.041	0.025	12.515	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	130	LYS	1	0.938	0.966	15.582	-0.080	-0.080	0.000	0.000	0.000	0.000
121	A	131	VAL	0	-0.055	-0.018	13.357	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	132	ASP	-1	-0.825	-0.905	16.260	0.228	0.228	0.000	0.000	0.000	0.000
123	A	133	LYS	1	0.994	1.001	11.045	-0.587	-0.587	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.973	0.986	14.791	-0.142	-0.142	0.000	0.000	0.000	0.000
125	A	135	LYS	1	0.901	0.959	16.812	-0.142	-0.142	0.000	0.000	0.000	0.000
126	A	136	PHE	0	0.049	0.012	8.021	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.890	-0.946	11.842	0.622	0.622	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.803	-0.898	13.269	0.177	0.177	0.000	0.000	0.000	0.000
129	A	139	ALA	0	-0.006	0.004	13.495	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	140	TRP	0	-0.036	-0.010	4.637	0.010	0.041	0.000	-0.005	-0.026	0.000
131	A	141	ASN	0	-0.076	-0.056	11.590	0.002	0.002	0.000	0.000	0.000	0.000
132	A	142	PRO	0	-0.003	0.007	14.034	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	143	THR	0	0.098	0.046	16.991	0.001	0.001	0.000	0.000	0.000	0.000
134	A	144	HIS	0	-0.038	-0.003	20.548	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	145	ALA	0	0.024	0.027	20.876	0.003	0.003	0.000	0.000	0.000	0.000
136	A	146	ALA	0	-0.033	-0.030	21.882	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	147	ILE	0	0.018	0.003	23.244	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	148	SER	0	-0.038	-0.036	24.830	0.001	0.001	0.000	0.000	0.000	0.000
139	A	149	LEU	0	-0.091	-0.034	20.342	0.000	0.000	0.000	0.000	0.000	0.000
140	A	150	SER	0	0.000	-0.008	24.571	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	151	GLY	0	0.032	0.027	27.084	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	152	GLU	-1	-0.739	-0.844	29.727	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	153	PRO	0	0.027	-0.015	27.905	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	154	MET	0	0.013	0.017	29.775	0.000	0.000	0.000	0.000	0.000	0.000
145	A	155	LEU	0	0.000	-0.003	32.148	0.000	0.000	0.000	0.000	0.000	0.000
146	A	156	TYR	0	-0.095	-0.072	26.885	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	157	PRO	0	0.021	-0.002	30.967	0.004	0.004	0.000	0.000	0.000	0.000
148	A	158	TYR	0	0.044	0.029	29.455	0.001	0.001	0.000	0.000	0.000	0.000
149	A	159	MET	0	0.009	0.009	28.387	0.003	0.003	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.066	0.039	29.771	0.003	0.003	0.000	0.000	0.000	0.000
151	A	161	ASP	-1	-0.765	-0.880	29.474	0.003	0.003	0.000	0.000	0.000	0.000
152	A	162	LEU	0	-0.090	-0.037	23.517	0.003	0.003	0.000	0.000	0.000	0.000
153	A	163	VAL	0	-0.030	-0.027	25.719	0.006	0.006	0.000	0.000	0.000	0.000
154	A	164	GLU	-1	-0.835	-0.923	27.189	0.028	0.028	0.000	0.000	0.000	0.000
155	A	165	GLU	-1	-0.862	-0.905	23.482	0.021	0.021	0.000	0.000	0.000	0.000
156	A	166	PHE	0	-0.012	-0.020	19.639	0.008	0.008	0.000	0.000	0.000	0.000
157	A	167	HIS	0	0.056	0.058	23.350	0.013	0.013	0.000	0.000	0.000	0.000
158	A	168	LYS	1	0.848	0.920	25.051	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	169	ARG	1	0.667	0.804	18.995	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	170	GLY	0	0.003	0.003	20.929	0.015	0.015	0.000	0.000	0.000	0.000
161	A	171	PHE	0	-0.058	-0.030	17.201	0.007	0.007	0.000	0.000	0.000	0.000
162	A	172	THR	0	0.040	0.032	23.092	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	173	THR	0	0.000	-0.047	24.753	0.001	0.001	0.000	0.000	0.000	0.000
164	A	174	PHE	0	-0.053	-0.034	25.792	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	175	ILE	0	0.045	0.037	27.413	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	176	VAL	0	-0.077	-0.033	29.499	0.002	0.002	0.000	0.000	0.000	0.000
167	A	177	THR	0	-0.013	-0.025	30.989	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	178	ASN	0	-0.040	-0.022	33.729	0.003	0.003	0.000	0.000	0.000	0.000
169	A	179	GLY	0	0.063	0.017	36.496	0.000	0.000	0.000	0.000	0.000	0.000
170	A	180	THR	0	-0.015	0.001	38.087	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	181	ILE	0	-0.034	-0.002	35.539	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	182	PRO	0	-0.010	0.000	38.742	0.001	0.001	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.706	-0.853	39.972	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	184	ARG	1	0.846	0.930	34.055	0.013	0.013	0.000	0.000	0.000	0.000
175	A	185	LEU	0	-0.037	-0.017	37.364	0.002	0.002	0.000	0.000	0.000	0.000
176	A	186	GLU	-1	-0.894	-0.961	38.640	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	187	GLU	-1	-0.904	-0.951	37.758	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	188	MET	0	-0.034	-0.019	32.936	0.000	0.000	0.000	0.000	0.000	0.000
179	A	189	ILE	0	0.014	0.018	37.030	0.002	0.002	0.000	0.000	0.000	0.000
180	A	190	LYS	1	0.912	0.967	40.082	0.003	0.003	0.000	0.000	0.000	0.000
181	A	191	GLU	-1	-0.984	-0.995	36.427	0.000	0.000	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.952	-0.971	37.520	0.018	0.018	0.000	0.000	0.000	0.000
183	A	193	LYS	1	0.789	0.902	32.920	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	194	LEU	0	0.004	-0.012	33.539	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	195	PRO	0	0.002	-0.004	30.370	0.003	0.003	0.000	0.000	0.000	0.000
186	A	196	THR	0	0.007	0.021	29.269	0.002	0.002	0.000	0.000	0.000	0.000
187	A	197	GLN	0	0.012	0.007	30.907	0.002	0.002	0.000	0.000	0.000	0.000
188	A	198	LEU	0	0.037	0.019	31.516	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	199	TYR	0	-0.087	-0.048	30.464	0.002	0.002	0.000	0.000	0.000	0.000
190	A	200	VAL	0	0.067	0.046	34.455	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	201	SER	0	-0.100	-0.055	34.845	0.002	0.002	0.000	0.000	0.000	0.000
192	A	202	ILE	0	0.046	0.018	36.865	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	203	THR	0	-0.052	-0.044	38.007	0.001	0.001	0.000	0.000	0.000	0.000
194	A	204	ALA	0	0.025	0.012	41.061	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	205	PRO	0	-0.037	0.002	44.721	0.000	0.000	0.000	0.000	0.000	0.000
196	A	206	ASP	-1	-0.802	-0.883	47.900	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	207	ILE	0	0.108	0.047	48.657	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	208	GLU	-1	-0.868	-0.934	49.175	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	209	THR	0	-0.061	-0.075	45.510	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	210	TYR	0	-0.029	-0.025	42.019	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	211	ASN	0	0.027	-0.005	44.258	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	212	SER	0	-0.058	-0.025	45.064	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	213	VAL	0	0.011	0.010	41.013	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	214	ASN	0	0.007	-0.013	39.913	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	215	ILE	0	-0.028	-0.001	39.972	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	216	PRO	0	-0.019	-0.010	41.006	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	217	MET	0	-0.055	-0.015	36.406	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	218	ILE	0	0.003	0.004	40.935	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	219	PRO	0	-0.021	-0.024	43.727	0.001	0.001	0.000	0.000	0.000	0.000
210	A	220	ASP	-1	-0.801	-0.882	45.706	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	221	GLY	0	0.048	0.005	43.651	0.001	0.001	0.000	0.000	0.000	0.000
212	A	222	TRP	0	0.011	0.010	44.329	0.001	0.001	0.000	0.000	0.000	0.000
213	A	223	GLU	-1	-0.853	-0.949	46.617	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	224	ARG	1	0.704	0.851	41.504	0.012	0.012	0.000	0.000	0.000	0.000
215	A	225	ILE	0	0.024	0.015	41.521	0.001	0.001	0.000	0.000	0.000	0.000
216	A	226	LEU	0	-0.067	-0.034	43.666	0.002	0.002	0.000	0.000	0.000	0.000
217	A	227	ARG	1	1.024	1.010	45.667	0.006	0.006	0.000	0.000	0.000	0.000
218	A	228	PHE	0	0.008	0.003	37.062	0.001	0.001	0.000	0.000	0.000	0.000
219	A	229	LEU	0	-0.055	-0.046	42.503	0.002	0.002	0.000	0.000	0.000	0.000
220	A	230	GLU	-1	-0.842	-0.905	44.195	0.002	0.002	0.000	0.000	0.000	0.000
221	A	231	LEU	0	-0.025	-0.003	42.779	0.001	0.001	0.000	0.000	0.000	0.000
222	A	232	MET	0	-0.050	-0.028	38.637	0.001	0.001	0.000	0.000	0.000	0.000
223	A	233	ARG	1	0.934	0.979	42.578	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	234	ASP	-1	-0.944	-0.966	45.517	0.011	0.011	0.000	0.000	0.000	0.000
225	A	235	LEU	0	-0.029	0.003	37.980	0.001	0.001	0.000	0.000	0.000	0.000
226	A	236	PRO	0	0.027	0.020	40.070	0.002	0.002	0.000	0.000	0.000	0.000
227	A	237	THR	0	-0.052	-0.049	34.596	0.003	0.003	0.000	0.000	0.000	0.000
228	A	238	ARG	1	0.758	0.872	33.497	-0.037	-0.037	0.000	0.000	0.000	0.000
229	A	239	THR	0	0.058	0.036	35.856	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	240	VAL	0	-0.037	-0.023	34.612	0.001	0.001	0.000	0.000	0.000	0.000
231	A	241	VAL	0	0.059	0.038	37.665	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	242	ARG	1	0.823	0.905	30.595	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	243	LEU	0	0.022	0.014	37.610	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	244	THR	0	-0.045	-0.016	35.505	0.002	0.002	0.000	0.000	0.000	0.000
235	A	245	LEU	0	-0.034	-0.023	37.945	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	246	VAL	0	0.044	0.002	38.997	0.001	0.001	0.000	0.000	0.000	0.000
237	A	247	LYS	1	0.988	0.977	41.411	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	248	GLY	0	-0.026	-0.015	44.299	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	249	GLU	-1	-0.931	-0.946	42.954	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	250	ASN	0	-0.008	-0.012	41.088	0.001	0.001	0.000	0.000	0.000	0.000
241	A	251	MET	0	-0.046	-0.002	44.233	0.001	0.001	0.000	0.000	0.000	0.000
242	A	252	HIS	1	0.888	0.941	46.576	0.001	0.001	0.000	0.000	0.000	0.000
243	A	253	SER	0	0.024	0.010	49.249	0.000	0.000	0.000	0.000	0.000	0.000
244	A	254	PRO	0	0.066	0.047	49.067	0.000	0.000	0.000	0.000	0.000	0.000
245	A	255	GLU	-1	-0.776	-0.908	50.081	0.004	0.004	0.000	0.000	0.000	0.000
246	A	256	LYS	1	0.867	0.932	51.055	0.000	0.000	0.000	0.000	0.000	0.000
247	A	257	TYR	0	0.021	-0.004	44.114	0.000	0.000	0.000	0.000	0.000	0.000
248	A	258	ALA	0	0.027	0.019	47.571	0.000	0.000	0.000	0.000	0.000	0.000
249	A	259	LYS	1	0.938	0.971	49.371	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	260	LEU	0	-0.006	0.006	45.937	0.000	0.000	0.000	0.000	0.000	0.000
251	A	261	ILE	0	0.029	0.006	44.088	0.000	0.000	0.000	0.000	0.000	0.000
252	A	262	LEU	0	-0.014	-0.022	46.118	0.001	0.001	0.000	0.000	0.000	0.000
253	A	263	LYS	1	0.721	0.854	47.738	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	264	ALA	0	0.044	0.020	43.374	0.000	0.000	0.000	0.000	0.000	0.000
255	A	265	ARG	1	0.881	0.962	44.936	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	266	PRO	0	0.011	0.020	40.832	0.001	0.001	0.000	0.000	0.000	0.000
257	A	267	MET	0	0.029	0.050	38.818	0.000	0.000	0.000	0.000	0.000	0.000
258	A	268	PHE	0	-0.002	-0.007	36.793	0.001	0.001	0.000	0.000	0.000	0.000
259	A	269	VAL	0	0.036	0.020	40.012	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	270	GLU	-1	-0.769	-0.849	34.089	0.025	0.025	0.000	0.000	0.000	0.000
261	A	271	ALA	0	0.023	0.031	38.493	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	272	LYS	1	0.939	0.945	30.446	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	273	ALA	0	0.034	0.036	36.954	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	274	TYR	0	0.016	0.012	34.256	0.001	0.001	0.000	0.000	0.000	0.000
265	A	275	MET	0	-0.048	-0.052	32.549	0.002	0.002	0.000	0.000	0.000	0.000
266	A	276	PHE	0	-0.086	-0.054	28.400	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	277	VAL	0	0.069	0.037	30.704	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	278	GLY	0	0.033	0.004	31.166	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	279	TYR	0	-0.025	-0.011	30.075	0.002	0.002	0.000	0.000	0.000	0.000
270	A	280	SER	0	0.029	0.024	36.456	0.000	0.000	0.000	0.000	0.000	0.000
271	A	281	ARG	1	0.821	0.892	35.554	0.034	0.034	0.000	0.000	0.000	0.000
272	A	282	ASN	0	0.025	-0.003	35.233	0.001	0.001	0.000	0.000	0.000	0.000
273	A	283	ARG	1	1.005	1.019	37.506	0.018	0.018	0.000	0.000	0.000	0.000
274	A	284	LEU	0	-0.026	-0.025	37.327	0.002	0.002	0.000	0.000	0.000	0.000
275	A	285	THR	0	0.042	0.034	38.532	0.000	0.000	0.000	0.000	0.000	0.000
276	A	286	ILE	0	0.029	-0.005	36.411	0.001	0.001	0.000	0.000	0.000	0.000
277	A	287	ASN	0	-0.068	-0.045	39.178	0.001	0.001	0.000	0.000	0.000	0.000
278	A	288	ASN	0	0.048	0.039	40.291	0.000	0.000	0.000	0.000	0.000	0.000
279	A	289	MET	0	-0.054	0.000	34.420	0.002	0.002	0.000	0.000	0.000	0.000
280	A	290	PRO	0	-0.026	0.013	39.417	0.001	0.001	0.000	0.000	0.000	0.000
281	A	291	SER	0	0.021	0.001	40.071	0.002	0.002	0.000	0.000	0.000	0.000
282	A	292	HIS	0	0.029	-0.009	39.346	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	293	GLN	0	0.048	0.022	41.063	0.002	0.002	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.767	-0.867	43.766	0.007	0.007	0.000	0.000	0.000	0.000
285	A	295	ILE	0	-0.082	-0.034	39.835	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	296	ARG	1	0.917	0.967	43.147	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	297	GLU	-1	-0.872	-0.925	44.981	0.009	0.009	0.000	0.000	0.000	0.000
288	A	298	PHE	0	-0.027	-0.017	44.691	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	299	ALA	0	0.015	-0.004	43.978	0.000	0.000	0.000	0.000	0.000	0.000
290	A	300	GLU	-1	-0.978	-0.992	45.934	0.013	0.013	0.000	0.000	0.000	0.000
291	A	301	ALA	0	0.019	-0.012	49.338	0.000	0.000	0.000	0.000	0.000	0.000
292	A	302	LEU	0	-0.041	-0.029	45.044	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	303	VAL	0	-0.005	0.003	47.933	0.000	0.000	0.000	0.000	0.000	0.000
294	A	304	LYS	1	0.873	0.964	49.451	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	305	HIS	0	-0.042	-0.019	51.915	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	306	LEU	0	-0.063	-0.018	46.937	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.015	0.003	51.122	0.001	0.001	0.000	0.000	0.000	0.000
298	A	308	GLY	0	0.010	0.005	51.515	0.000	0.000	0.000	0.000	0.000	0.000
299	A	309	TYR	0	-0.047	-0.021	44.419	0.000	0.000	0.000	0.000	0.000	0.000
300	A	310	HIS	1	0.864	0.913	45.093	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	311	ILE	0	-0.020	-0.028	43.976	0.001	0.001	0.000	0.000	0.000	0.000
302	A	312	GLU	-1	-0.811	-0.908	40.606	0.029	0.029	0.000	0.000	0.000	0.000
303	A	313	ASP	-1	-0.793	-0.880	38.264	0.037	0.037	0.000	0.000	0.000	0.000
304	A	314	GLU	-1	-0.888	-0.932	38.769	0.020	0.020	0.000	0.000	0.000	0.000
305	A	315	TYR	0	-0.042	-0.044	30.528	0.005	0.005	0.000	0.000	0.000	0.000
306	A	316	GLU	-1	-0.839	-0.923	35.784	0.022	0.022	0.000	0.000	0.000	0.000
307	A	317	PRO	0	-0.035	-0.002	32.354	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	318	SER	0	-0.125	-0.069	31.231	0.000	0.000	0.000	0.000	0.000	0.000
309	A	319	ARG	1	0.873	0.904	33.438	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	320	VAL	0	-0.008	-0.008	33.925	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	321	VAL	0	0.027	0.005	37.141	0.002	0.002	0.000	0.000	0.000	0.000
312	A	322	LEU	0	-0.034	-0.015	37.253	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	323	ILE	0	-0.011	0.004	39.764	0.000	0.000	0.000	0.000	0.000	0.000
314	A	324	MET	0	-0.018	-0.006	41.221	0.001	0.001	0.000	0.000	0.000	0.000
315	A	325	ARG	1	0.841	0.894	43.043	-0.019	-0.019	0.000	0.000	0.000	0.000
316	A	326	ASP	-1	-0.833	-0.931	45.388	0.019	0.019	0.000	0.000	0.000	0.000
317	A	327	ASP	-1	-0.886	-0.903	46.765	0.020	0.020	0.000	0.000	0.000	0.000
318	A	328	VAL	0	-0.049	-0.008	40.835	0.001	0.001	0.000	0.000	0.000	0.000
319	A	329	ASP	-1	-0.807	-0.916	42.545	0.032	0.032	0.000	0.000	0.000	0.000
320	A	330	PRO	0	-0.023	-0.013	41.280	0.002	0.002	0.000	0.000	0.000	0.000
321	A	331	GLN	0	-0.038	-0.036	39.875	0.002	0.002	0.000	0.000	0.000	0.000
322	A	332	GLY	0	0.038	0.043	39.753	0.002	0.002	0.000	0.000	0.000	0.000
323	A	333	THR	0	-0.066	-0.058	34.917	0.002	0.002	0.000	0.000	0.000	0.000
324	A	334	GLY	0	-0.060	-0.037	35.581	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	335	VAL	0	0.028	-0.007	36.657	0.000	0.000	0.000	0.000	0.000	0.000
326	A	336	GLU	-1	-0.881	-0.930	38.917	0.023	0.023	0.000	0.000	0.000	0.000
327	A	337	GLY	0	0.012	0.022	39.356	0.000	0.000	0.000	0.000	0.000	0.000
328	A	338	ARG	1	0.814	0.861	36.064	-0.037	-0.037	0.000	0.000	0.000	0.000
329	A	339	PHE	0	-0.059	-0.026	33.244	0.001	0.001	0.000	0.000	0.000	0.000
330	A	340	ILE	0	-0.010	0.006	28.724	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	341	LYS	1	0.902	0.943	31.678	-0.042	-0.042	0.000	0.000	0.000	0.000
332	A	342	HIS	-1	-0.881	-0.931	28.329	0.085	0.085	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ACE )