FMO DATABASE

FMODB ID: QY34Y

Calculation Name: 3EOO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EOO

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3669265.71869
FMO2-HF: Nuclear repulsion	3559311.36673
FMO2-HF: Total energy	-109954.35196
FMO2-MP2: Total energy	-110271.717362

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:6:LEU)

Summations of interaction energy for fragment #1(A:6:LEU)

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.
-3.667	-0.291	0.284	-1.616	-2.043	-0.003

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.022

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	8	SER	0	0.043	0.008	2.985	-2.665	-0.005	0.181	-1.397	-1.444	-0.006
4	A	9	ALA	0	0.046	0.025	5.697	0.431	0.431	0.000	0.000	0.000	0.000
5	A	10	GLY	0	0.077	0.034	7.334	0.181	0.181	0.000	0.000	0.000	0.000
6	A	11	ALA	0	-0.012	-0.002	7.603	0.140	0.140	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.879	0.942	2.778	-1.226	-0.510	0.103	-0.219	-0.599	0.003
8	A	13	PHE	0	0.038	0.021	8.309	0.086	0.086	0.000	0.000	0.000	0.000
9	A	14	ARG	1	0.853	0.922	11.710	0.151	0.151	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.030	-0.010	10.667	0.030	0.030	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.002	-0.006	12.323	0.028	0.028	0.000	0.000	0.000	0.000
12	A	17	VAL	0	0.004	-0.001	13.864	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	18	ALA	0	-0.035	-0.008	15.974	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	19	ALA	0	-0.060	-0.028	15.383	0.007	0.007	0.000	0.000	0.000	0.000
15	A	20	GLU	-1	-0.892	-0.950	17.333	0.189	0.189	0.000	0.000	0.000	0.000
16	A	21	GLN	0	-0.029	0.024	19.537	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	22	PRO	0	-0.018	-0.046	22.676	0.002	0.002	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.016	0.011	16.038	0.009	0.009	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.021	-0.005	20.175	-0.037	-0.037	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.018	0.001	17.585	0.011	0.011	0.000	0.000	0.000	0.000
21	A	26	VAL	0	0.009	0.010	18.610	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.011	0.004	18.881	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	28	ALA	0	-0.061	-0.033	17.968	0.012	0.012	0.000	0.000	0.000	0.000
24	A	29	ILE	0	0.011	0.004	19.980	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	30	THR	0	0.000	0.002	20.322	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.085	0.029	15.986	0.008	0.008	0.000	0.000	0.000	0.000
27	A	32	TYR	0	-0.001	-0.006	16.390	0.015	0.015	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.017	0.007	18.553	0.017	0.017	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.043	0.018	14.581	0.017	0.017	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.919	0.968	13.204	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	36	MET	0	-0.046	-0.009	15.494	0.023	0.023	0.000	0.000	0.000	0.000
32	A	37	ALA	0	0.019	0.009	16.754	0.017	0.017	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.818	-0.885	10.574	0.246	0.246	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.050	-0.020	14.802	0.034	0.034	0.000	0.000	0.000	0.000
35	A	40	VAL	0	-0.067	-0.034	17.122	0.010	0.010	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.006	0.011	16.892	0.000	0.000	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.054	-0.018	16.782	0.015	0.015	0.000	0.000	0.000	0.000
38	A	43	LYS	1	0.971	0.980	13.459	-0.306	-0.306	0.000	0.000	0.000	0.000
39	A	44	ALA	0	-0.001	-0.008	12.451	0.006	0.006	0.000	0.000	0.000	0.000
40	A	45	VAL	0	-0.004	0.013	13.124	0.001	0.001	0.000	0.000	0.000	0.000
41	A	46	TYR	0	-0.009	-0.017	15.666	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.007	0.006	17.778	0.006	0.006	0.000	0.000	0.000	0.000
43	A	48	SER	0	0.020	-0.003	19.456	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.129	0.061	23.159	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.022	0.002	25.156	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	51	GLY	0	-0.072	-0.037	25.308	0.004	0.004	0.000	0.000	0.000	0.000
47	A	52	VAL	0	0.044	0.014	22.542	0.002	0.002	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.009	0.007	25.246	0.001	0.001	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.010	-0.005	28.868	0.002	0.002	0.000	0.000	0.000	0.000
50	A	55	ASN	0	-0.086	-0.059	26.612	0.007	0.007	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.054	-0.040	23.785	0.005	0.005	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.044	-0.015	27.024	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	58	GLY	0	-0.020	0.022	30.017	0.002	0.002	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.065	-0.041	31.893	0.004	0.004	0.000	0.000	0.000	0.000
55	A	60	PRO	0	-0.022	-0.026	32.646	0.000	0.000	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.861	-0.923	30.812	-0.062	-0.062	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.108	-0.074	32.699	0.003	0.003	0.000	0.000	0.000	0.000
58	A	63	GLY	0	0.024	0.015	31.689	0.000	0.000	0.000	0.000	0.000	0.000
59	A	64	ILE	0	-0.072	-0.030	32.745	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	65	SER	0	0.023	0.012	26.751	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.001	-0.009	27.440	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	67	MET	0	-0.009	0.024	20.943	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.917	-0.969	22.592	-0.193	-0.193	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.856	-0.905	22.794	-0.118	-0.118	0.000	0.000	0.000	0.000
65	A	70	VAL	0	0.009	-0.004	20.027	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.018	0.006	17.478	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	72	VAL	0	-0.032	-0.009	17.908	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	73	ASP	-1	-0.854	-0.911	18.248	-0.123	-0.123	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.001	-0.011	15.530	0.001	0.001	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.002	-0.007	13.262	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	76	ARG	1	0.884	0.953	13.238	0.132	0.132	0.000	0.000	0.000	0.000
72	A	77	ILE	0	-0.011	-0.015	13.158	0.011	0.011	0.000	0.000	0.000	0.000
73	A	78	THR	0	-0.001	0.005	9.279	0.054	0.054	0.000	0.000	0.000	0.000
74	A	79	ASN	0	-0.030	-0.008	8.743	-0.089	-0.089	0.000	0.000	0.000	0.000
75	A	80	ALA	0	-0.062	-0.023	10.006	0.023	0.023	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.063	-0.053	10.166	0.057	0.057	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.023	-0.024	5.057	0.032	0.032	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.036	-0.008	6.642	0.136	0.136	0.000	0.000	0.000	0.000
79	A	84	PRO	0	-0.039	-0.005	8.714	-0.099	-0.099	0.000	0.000	0.000	0.000
80	A	85	LEU	0	0.014	0.005	10.043	0.036	0.036	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.012	0.000	12.976	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	87	VAL	0	-0.020	-0.024	15.890	0.011	0.011	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.821	-0.905	18.524	-0.088	-0.088	0.000	0.000	0.000	0.000
84	A	89	ILE	0	-0.044	-0.031	20.436	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.841	-0.903	23.317	-0.092	-0.092	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.071	-0.039	27.042	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.011	0.000	25.374	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	93	TRP	0	-0.003	-0.005	22.815	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	94	GLY	0	0.009	-0.007	28.621	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.023	0.017	30.458	0.002	0.002	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.079	0.032	29.065	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	97	PHE	0	0.003	-0.008	27.492	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	98	ASN	0	-0.054	-0.027	26.457	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.095	0.068	24.640	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.044	0.021	23.086	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.918	0.959	21.542	0.175	0.175	0.000	0.000	0.000	0.000
97	A	102	THR	0	0.026	-0.037	20.678	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	103	ILE	0	0.010	0.022	18.001	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.954	0.968	16.948	0.226	0.226	0.000	0.000	0.000	0.000
100	A	105	SER	0	-0.080	-0.039	15.841	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	106	PHE	0	0.037	-0.001	15.612	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	107	ILE	0	0.020	0.033	11.759	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	108	LYS	1	0.918	0.960	11.147	0.377	0.377	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.040	-0.012	11.180	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.011	0.001	8.984	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.029	-0.006	9.116	0.042	0.042	0.000	0.000	0.000	0.000
107	A	112	GLY	0	-0.023	-0.020	10.853	-0.087	-0.087	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.014	-0.007	11.433	0.017	0.017	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.004	0.000	15.200	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	115	HIS	0	0.041	-0.002	18.493	0.021	0.021	0.000	0.000	0.000	0.000
111	A	116	LEU	0	0.001	0.027	22.177	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	117	GLU	-1	-0.849	-0.947	25.292	-0.057	-0.057	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.792	-0.917	28.744	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	119	GLN	0	0.042	0.038	31.802	0.009	0.009	0.000	0.000	0.000	0.000
115	A	120	VAL	0	0.014	0.001	33.694	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.018	0.009	34.033	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	122	GLN	0	-0.052	-0.036	35.000	0.006	0.006	0.000	0.000	0.000	0.000
118	A	123	LYS	1	1.001	1.014	37.258	0.057	0.057	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.978	0.987	40.621	0.039	0.039	0.000	0.000	0.000	0.000
120	A	125	CYS	0	0.041	0.006	42.651	0.000	0.000	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.012	0.001	43.140	0.000	0.000	0.000	0.000	0.000	0.000
122	A	127	HIS	0	-0.097	-0.039	41.853	0.004	0.004	0.000	0.000	0.000	0.000
123	A	128	ARG	1	1.010	1.004	43.353	0.031	0.031	0.000	0.000	0.000	0.000
124	A	129	PRO	0	-0.027	-0.006	39.454	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	130	GLY	0	0.003	-0.017	38.847	0.003	0.003	0.000	0.000	0.000	0.000
126	A	131	LYS	1	0.961	0.982	33.965	0.040	0.040	0.000	0.000	0.000	0.000
127	A	132	GLU	-1	-0.959	-0.977	37.473	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	133	CYS	0	0.007	0.028	35.369	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	134	VAL	0	0.007	0.016	34.783	0.001	0.001	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.022	-0.019	37.450	0.002	0.002	0.000	0.000	0.000	0.000
131	A	136	ALA	0	0.081	0.047	35.734	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.005	-0.011	34.983	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.908	-0.949	34.762	-0.077	-0.077	0.000	0.000	0.000	0.000
134	A	139	MET	0	-0.033	0.000	28.111	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	140	VAL	0	0.003	0.003	30.465	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	141	ASP	-1	-0.899	-0.944	30.507	-0.085	-0.085	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.796	0.898	28.672	0.071	0.071	0.000	0.000	0.000	0.000
138	A	143	ILE	0	-0.010	-0.007	25.173	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.976	0.995	25.641	0.071	0.071	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.025	-0.005	26.308	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.010	-0.013	22.420	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	147	VAL	0	-0.026	-0.023	21.588	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	148	ASP	-1	-0.973	-0.969	21.612	-0.192	-0.192	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.056	-0.028	21.321	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.851	0.949	16.573	0.169	0.169	0.000	0.000	0.000	0.000
146	A	151	THR	0	-0.003	-0.008	14.000	0.009	0.009	0.000	0.000	0.000	0.000
147	A	152	ASP	-1	-0.866	-0.904	10.442	-0.759	-0.759	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.893	-0.975	13.980	-0.154	-0.154	0.000	0.000	0.000	0.000
149	A	154	THR	0	-0.089	-0.047	10.716	0.025	0.025	0.000	0.000	0.000	0.000
150	A	155	PHE	0	-0.012	-0.006	12.424	0.050	0.050	0.000	0.000	0.000	0.000
151	A	156	VAL	0	-0.003	-0.001	13.661	0.040	0.040	0.000	0.000	0.000	0.000
152	A	157	ILE	0	-0.014	-0.006	16.293	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	158	MET	0	-0.028	0.003	19.732	0.018	0.018	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.014	0.011	21.955	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	160	ARG	1	0.931	0.974	25.722	0.059	0.059	0.000	0.000	0.000	0.000
156	A	161	THR	0	-0.023	-0.033	27.710	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.899	-0.964	31.507	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.006	0.011	34.302	0.003	0.003	0.000	0.000	0.000	0.000
159	A	164	ALA	0	-0.030	-0.011	36.153	0.002	0.002	0.000	0.000	0.000	0.000
160	A	165	ALA	0	-0.032	-0.015	37.817	0.002	0.002	0.000	0.000	0.000	0.000
161	A	166	ALA	0	-0.023	-0.012	39.768	0.001	0.001	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.836	-0.905	39.964	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	168	GLY	0	-0.012	0.008	41.734	0.001	0.001	0.000	0.000	0.000	0.000
164	A	169	ILE	0	-0.012	-0.031	36.693	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.852	-0.932	38.073	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	171	ALA	0	0.037	0.030	39.180	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.016	-0.016	35.097	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	173	ILE	0	-0.015	-0.009	34.565	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	174	GLU	-1	-0.908	-0.953	34.775	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	175	ARG	1	0.718	0.842	34.121	0.034	0.034	0.000	0.000	0.000	0.000
171	A	176	ALA	0	0.002	-0.005	30.621	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	177	ILE	0	0.038	0.020	30.511	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.036	0.012	31.814	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	179	TYR	0	-0.052	-0.049	28.454	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	180	VAL	0	0.001	-0.002	26.169	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	181	GLU	-1	-0.985	-0.961	27.523	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	182	ALA	0	-0.094	-0.049	28.748	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	183	GLY	0	0.006	0.003	25.056	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.059	-0.017	23.187	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.813	-0.923	19.098	-0.110	-0.110	0.000	0.000	0.000	0.000
181	A	186	MET	0	-0.060	-0.034	17.374	0.019	0.019	0.000	0.000	0.000	0.000
182	A	187	ILE	0	0.035	0.021	22.737	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	188	PHE	0	0.009	-0.023	24.598	0.011	0.011	0.000	0.000	0.000	0.000
184	A	189	PRO	0	-0.040	-0.009	26.571	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	190	GLU	-1	-0.868	-0.945	30.122	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	191	ALA	0	-0.040	-0.005	31.861	0.002	0.002	0.000	0.000	0.000	0.000
187	A	192	MET	0	-0.011	0.021	32.895	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	193	LYS	1	0.916	0.949	35.460	0.003	0.003	0.000	0.000	0.000	0.000
189	A	194	THR	0	-0.008	-0.003	38.098	0.003	0.003	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.039	0.003	34.341	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	196	ASP	-1	-0.926	-0.958	35.443	0.023	0.023	0.000	0.000	0.000	0.000
192	A	197	ASP	-1	-0.857	-0.944	36.324	0.006	0.006	0.000	0.000	0.000	0.000
193	A	198	TYR	0	0.027	-0.003	29.935	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.953	0.994	32.532	-0.039	-0.039	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.913	0.960	34.169	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	201	PHE	0	0.051	0.013	30.837	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	202	LYS	1	0.878	0.949	25.350	-0.048	-0.048	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-1.021	-1.000	30.734	0.029	0.029	0.000	0.000	0.000	0.000
199	A	204	ALA	0	-0.011	-0.006	33.495	0.000	0.000	0.000	0.000	0.000	0.000
200	A	205	VAL	0	-0.006	-0.004	28.364	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	206	LYS	1	0.886	0.956	29.150	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	207	VAL	0	0.018	0.024	24.110	0.006	0.006	0.000	0.000	0.000	0.000
203	A	208	PRO	0	-0.082	-0.055	20.696	0.004	0.004	0.000	0.000	0.000	0.000
204	A	209	ILE	0	-0.006	-0.002	23.573	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.018	-0.012	21.611	0.009	0.009	0.000	0.000	0.000	0.000
206	A	211	ALA	0	0.031	0.005	24.902	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	212	ASN	0	-0.035	-0.021	26.526	0.006	0.006	0.000	0.000	0.000	0.000
208	A	213	LEU	0	-0.037	-0.008	26.756	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	214	THR	0	-0.011	-0.005	28.867	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.846	-0.937	30.072	0.007	0.007	0.000	0.000	0.000	0.000
211	A	216	PHE	0	-0.092	-0.063	33.355	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	217	GLY	0	0.034	0.038	35.577	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.029	-0.028	36.519	0.001	0.001	0.000	0.000	0.000	0.000
214	A	219	THR	0	-0.013	-0.010	32.511	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	PRO	0	0.010	0.021	35.792	0.000	0.000	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.026	-0.015	31.805	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	PHE	0	0.001	0.002	31.751	0.003	0.003	0.000	0.000	0.000	0.000
218	A	223	THR	0	0.005	0.007	31.078	0.004	0.004	0.000	0.000	0.000	0.000
219	A	224	LEU	0	0.049	0.000	24.603	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	225	ASP	-1	-0.891	-0.935	28.682	0.084	0.084	0.000	0.000	0.000	0.000
221	A	226	GLU	-1	-0.926	-0.968	31.304	0.039	0.039	0.000	0.000	0.000	0.000
222	A	227	LEU	0	0.015	-0.006	27.856	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	228	LYS	1	0.961	0.986	26.458	-0.114	-0.114	0.000	0.000	0.000	0.000
224	A	229	GLY	0	-0.038	-0.004	29.212	0.000	0.000	0.000	0.000	0.000	0.000
225	A	230	ALA	0	-0.071	-0.044	31.982	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	231	ASN	0	-0.058	-0.041	29.135	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	VAL	0	0.013	0.024	25.918	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	233	ASP	-1	-0.788	-0.892	21.973	0.063	0.063	0.000	0.000	0.000	0.000
229	A	234	ILE	0	-0.005	0.003	19.259	0.011	0.011	0.000	0.000	0.000	0.000
230	A	235	ALA	0	0.002	0.009	22.438	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.011	-0.001	21.219	0.005	0.005	0.000	0.000	0.000	0.000
232	A	237	TYR	0	0.002	0.001	23.064	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	238	CYS	0	0.041	0.017	23.400	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	239	CYS	0	-0.021	-0.034	24.414	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.045	0.044	26.858	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	241	ALA	0	0.032	0.010	23.888	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	242	TYR	0	0.083	-0.002	25.552	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.889	0.963	27.226	0.009	0.009	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.003	0.000	28.953	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	MET	0	-0.043	0.003	24.418	0.001	0.001	0.000	0.000	0.000	0.000
241	A	246	ASN	0	0.050	0.016	29.624	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	LYS	1	0.940	0.977	32.138	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	248	ALA	0	0.006	0.001	32.085	0.000	0.000	0.000	0.000	0.000	0.000
244	A	249	ALA	0	0.011	0.017	32.253	0.000	0.000	0.000	0.000	0.000	0.000
245	A	250	LEU	0	0.001	0.005	34.191	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	251	ASN	0	0.014	-0.004	37.320	0.000	0.000	0.000	0.000	0.000	0.000
247	A	252	PHE	0	-0.025	-0.002	36.222	0.001	0.001	0.000	0.000	0.000	0.000
248	A	253	TYR	0	0.019	-0.009	34.385	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-0.920	-0.963	39.708	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	255	THR	0	-0.076	-0.034	41.163	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	VAL	0	0.016	0.014	40.190	0.000	0.000	0.000	0.000	0.000	0.000
252	A	257	ARG	1	0.882	0.943	43.260	0.014	0.014	0.000	0.000	0.000	0.000
253	A	258	ARG	1	0.852	0.930	44.850	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	ASP	-1	-0.843	-0.925	46.236	0.001	0.001	0.000	0.000	0.000	0.000
255	A	260	GLY	0	-0.033	0.001	47.192	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	THR	0	-0.043	-0.028	44.551	0.001	0.001	0.000	0.000	0.000	0.000
257	A	262	GLN	0	0.112	0.055	38.311	0.000	0.000	0.000	0.000	0.000	0.000
258	A	263	LYS	1	0.904	0.956	40.961	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	264	ALA	0	0.054	0.009	41.957	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	ALA	0	0.032	0.017	38.322	0.002	0.002	0.000	0.000	0.000	0.000
261	A	266	VAL	0	-0.024	-0.013	37.043	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	PRO	0	-0.022	-0.023	36.028	0.002	0.002	0.000	0.000	0.000	0.000
263	A	268	THR	0	-0.077	-0.020	35.090	0.002	0.002	0.000	0.000	0.000	0.000
264	A	269	MET	0	-0.025	-0.001	32.257	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	270	GLN	0	0.045	0.031	24.670	0.011	0.011	0.000	0.000	0.000	0.000
266	A	271	THR	0	-0.012	-0.015	29.680	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	272	ARG	1	1.034	0.994	28.295	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	273	ALA	0	0.027	0.011	26.922	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	274	GLN	0	0.035	0.023	25.694	0.007	0.007	0.000	0.000	0.000	0.000
270	A	275	LEU	0	-0.002	-0.008	23.111	0.004	0.004	0.000	0.000	0.000	0.000
271	A	276	TYR	0	-0.036	-0.027	22.285	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	277	ASP	-1	-0.877	-0.916	21.180	0.088	0.088	0.000	0.000	0.000	0.000
273	A	278	TYR	0	-0.008	-0.014	18.838	0.012	0.012	0.000	0.000	0.000	0.000
274	A	279	LEU	0	-0.071	-0.041	17.589	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	280	GLY	0	-0.018	0.008	16.374	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	281	TYR	0	-0.013	-0.021	17.396	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	282	TYR	0	0.035	0.011	20.112	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	283	ALA	0	0.021	0.022	15.371	0.003	0.003	0.000	0.000	0.000	0.000
279	A	284	TYR	0	-0.050	-0.030	14.739	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	285	GLU	-1	-0.911	-0.968	18.048	0.019	0.019	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.935	-0.954	18.213	0.080	0.080	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.832	0.931	12.627	-0.037	-0.037	0.000	0.000	0.000	0.000
283	A	288	LEU	0	0.007	-0.017	17.561	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	289	ASP	-1	-0.880	-0.922	20.463	0.035	0.035	0.000	0.000	0.000	0.000
285	A	290	GLN	0	0.044	0.004	15.114	0.018	0.018	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.102	-0.056	15.785	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	292	PHE	0	-0.054	-0.028	19.203	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	293	ASN	0	-0.010	0.018	23.237	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	294	GLN	0	-0.060	-0.026	25.394	0.003	0.003	0.000	0.000	0.000	0.000
290	A	295	GLY	0	-0.014	0.004	28.064	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)