FMO DATABASE

FMODB ID: LJYQ9

Calculation Name: 3FBQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FBQ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	288
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3773608.445043
FMO2-HF: Nuclear repulsion	3660761.687268
FMO2-HF: Total energy	-112846.757775
FMO2-MP2: Total energy	-113177.867568

3D Structure Molmil

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-0.775	1.209	0.092	-0.693	-1.382	0.002

Interaction energy analysis for fragmet #1(A:4:PRO)

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 : -0.022

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	6	VAL	0	-0.010	-0.002	3.398	-1.301	0.441	0.091	-0.632	-1.200	0.002
4	A	7	GLY	0	-0.015	-0.006	3.556	0.274	0.435	0.002	-0.056	-0.107	0.000
5	A	8	ASP	-1	-0.799	-0.909	4.524	0.371	0.452	-0.001	-0.005	-0.075	0.000
6	A	9	ILE	0	-0.006	-0.016	7.804	-0.088	-0.088	0.000	0.000	0.000	0.000
7	A	10	PHE	0	0.040	0.007	9.817	-0.053	-0.053	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.930	0.958	11.890	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	12	PHE	0	-0.076	-0.031	10.185	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.005	0.001	12.278	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.858	-0.915	15.121	0.011	0.011	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.047	-0.015	16.125	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.030	0.008	19.970	0.003	0.003	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.912	0.953	22.419	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	THR	0	-0.021	-0.010	19.565	0.001	0.001	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.035	0.004	20.288	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.022	-0.002	20.548	0.002	0.002	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.005	-0.013	16.174	0.008	0.008	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.956	-0.954	16.139	0.003	0.003	0.000	0.000	0.000	0.000
20	A	23	ASN	0	-0.034	-0.033	15.768	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	24	TYR	0	0.043	0.004	15.664	0.003	0.003	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.912	0.953	6.911	-0.647	-0.647	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.989	-0.984	12.671	0.025	0.025	0.000	0.000	0.000	0.000
24	A	27	PHE	0	-0.032	-0.033	14.316	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.027	-0.028	13.462	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.091	-0.040	14.548	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.892	-0.953	7.153	0.578	0.578	0.000	0.000	0.000	0.000
28	A	31	LEU	0	0.004	-0.031	10.920	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.059	0.004	6.261	0.129	0.129	0.000	0.000	0.000	0.000
30	A	33	MET	0	-0.006	0.022	9.018	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.045	-0.030	10.780	0.002	0.002	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.852	0.907	12.886	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.936	-0.967	13.902	0.033	0.033	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.043	0.044	16.413	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.030	-0.027	18.779	0.000	0.000	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.038	0.016	17.676	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	40	VAL	0	-0.009	0.000	15.370	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	41	LYS	1	1.000	1.012	8.025	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.046	0.010	12.082	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.016	-0.016	8.093	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	ILE	0	0.029	0.013	11.012	0.001	0.001	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.058	-0.049	6.823	-0.192	-0.192	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.797	-0.879	9.823	0.440	0.440	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.004	-0.006	11.901	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	48	ILE	0	0.014	0.037	15.545	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	49	SER	0	0.032	0.003	18.617	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.805	-0.909	22.350	0.033	0.033	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.040	-0.001	24.808	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.730	0.833	27.028	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.010	-0.005	24.044	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.001	0.012	20.084	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.010	-0.008	18.092	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.010	-0.005	15.926	0.013	0.013	0.000	0.000	0.000	0.000
54	A	57	THR	0	0.067	0.045	10.375	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	58	TYR	0	-0.023	0.001	11.372	0.030	0.030	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.005	-0.012	7.887	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.008	-0.002	9.906	0.014	0.014	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.930	-0.981	7.141	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	62	SER	0	0.016	0.012	11.330	0.013	0.013	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.869	-0.923	14.032	0.013	0.013	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.116	-0.084	16.525	0.000	0.000	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.894	-0.949	17.715	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.006	0.001	15.390	0.003	0.003	0.000	0.000	0.000	0.000
64	A	67	GLY	0	-0.036	-0.015	18.753	0.002	0.002	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.917	-0.933	18.873	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.903	-0.943	20.152	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	70	PRO	0	-0.100	-0.048	17.332	0.004	0.004	0.000	0.000	0.000	0.000
68	A	71	ILE	0	0.043	0.019	20.653	0.002	0.002	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.034	-0.016	17.414	0.001	0.001	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.012	0.012	21.522	0.000	0.000	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.067	0.030	23.898	0.002	0.002	0.000	0.000	0.000	0.000
72	A	75	GLY	0	-0.007	0.010	24.418	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.042	-0.015	20.484	0.004	0.004	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.892	-0.937	23.781	0.028	0.028	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.021	-0.026	25.889	0.003	0.003	0.000	0.000	0.000	0.000
76	A	79	MET	0	-0.048	-0.031	27.238	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.938	-0.975	30.285	0.023	0.023	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.001	0.003	30.602	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	HIS	0	0.010	0.009	32.409	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	83	GLY	0	-0.009	0.011	35.098	0.000	0.000	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.037	-0.044	29.733	0.002	0.002	0.000	0.000	0.000	0.000
82	A	85	SER	0	0.009	-0.009	29.939	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.046	0.011	26.051	0.003	0.003	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.001	0.003	23.150	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.013	0.009	20.486	0.007	0.007	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.917	0.985	17.655	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	90	MET	0	-0.009	-0.018	15.105	0.010	0.010	0.000	0.000	0.000	0.000
88	A	91	THR	0	0.015	0.021	12.694	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.948	0.996	13.114	0.028	0.028	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.012	-0.006	7.271	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.069	-0.028	10.115	0.001	0.001	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.883	-0.965	12.109	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.863	0.940	12.099	0.012	0.012	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.919	0.963	6.856	0.043	0.043	0.000	0.000	0.000	0.000
95	A	98	TYR	0	0.029	-0.024	10.622	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.003	0.008	7.719	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.048	0.008	10.941	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	101	MET	0	-0.024	0.000	13.497	0.036	0.036	0.000	0.000	0.000	0.000
99	A	102	VAL	0	-0.035	-0.022	16.082	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	103	THR	0	0.021	0.018	19.218	0.013	0.013	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.016	-0.026	21.738	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	105	THR	0	0.009	0.007	24.941	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	HIS	0	0.007	0.026	27.905	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	107	HIS	0	-0.028	-0.019	30.654	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.863	-0.919	33.766	0.019	0.019	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.005	-0.015	35.035	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	ASN	0	-0.030	-0.010	35.924	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.848	0.940	30.344	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.905	0.976	28.995	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.865	-0.925	28.575	0.028	0.028	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.898	0.946	26.277	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	115	VAL	0	0.058	0.041	24.282	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	116	ASN	0	-0.002	-0.017	24.409	0.007	0.007	0.000	0.000	0.000	0.000
114	A	117	PHE	0	0.027	0.009	18.664	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.919	0.938	23.266	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	119	TRP	0	0.017	0.018	15.203	0.003	0.003	0.000	0.000	0.000	0.000
117	A	120	ASN	0	0.010	-0.004	21.429	0.004	0.004	0.000	0.000	0.000	0.000
118	A	121	ILE	0	-0.027	-0.012	18.208	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.901	-0.993	22.206	0.021	0.021	0.000	0.000	0.000	0.000
120	A	123	GLY	0	-0.019	-0.005	23.047	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.030	0.007	18.435	0.002	0.002	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.887	-0.949	21.777	0.006	0.006	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.048	-0.020	21.165	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	PRO	0	0.077	0.030	23.629	0.000	0.000	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.876	-0.928	23.890	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.875	0.901	22.674	0.005	0.005	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.901	0.959	26.805	0.000	0.000	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.891	0.976	23.342	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	132	SER	0	0.056	0.030	24.861	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.079	-0.028	19.852	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	134	GLN	0	0.004	-0.012	23.462	0.001	0.001	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.015	0.000	23.493	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	HIS	0	0.024	0.017	23.292	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	TRP	0	-0.089	-0.029	17.074	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	ASN	0	0.054	0.026	20.162	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.032	-0.024	14.775	0.005	0.005	0.000	0.000	0.000	0.000
137	A	140	ALA	0	-0.019	-0.001	20.074	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.013	0.003	17.547	0.001	0.001	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.017	-0.008	21.753	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.029	0.021	19.545	0.004	0.004	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.902	0.949	21.926	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	145	SER	0	0.001	-0.019	22.378	0.008	0.008	0.000	0.000	0.000	0.000
143	A	146	MET	0	-0.034	0.019	21.458	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.897	-0.948	24.295	0.023	0.023	0.000	0.000	0.000	0.000
145	A	148	SER	0	0.019	-0.001	27.243	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.943	0.972	29.544	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.855	-0.945	32.951	0.017	0.017	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.787	0.911	34.982	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.006	-0.014	38.178	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.054	-0.021	38.200	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.075	0.037	42.000	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	GLY	0	-0.006	-0.003	43.877	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	SER	0	-0.052	-0.043	44.604	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	SER	0	0.027	0.007	45.954	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.929	-0.965	47.104	0.004	0.004	0.000	0.000	0.000	0.000
156	A	159	LYS	1	1.025	0.991	48.774	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	GLU	-1	-0.900	-0.931	50.248	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.083	-0.041	51.491	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	ILE	0	-0.011	-0.021	46.531	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.943	1.000	47.139	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.035	0.030	41.900	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	ASN	0	-0.083	-0.068	43.260	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	MET	0	0.012	0.014	39.184	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.806	-0.888	39.211	0.011	0.011	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.851	0.926	35.381	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.023	0.035	33.725	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	ALA	0	-0.004	-0.018	31.156	0.000	0.000	0.000	0.000	0.000	0.000
168	A	171	MET	0	0.011	0.012	29.229	0.000	0.000	0.000	0.000	0.000	0.000
169	A	172	SER	0	0.054	0.034	24.519	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	PRO	0	-0.005	-0.015	22.804	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.005	0.006	19.065	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.030	-0.011	22.035	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	PHE	0	-0.013	-0.010	24.467	0.000	0.000	0.000	0.000	0.000	0.000
174	A	177	ILE	0	0.011	0.010	27.692	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.025	-0.007	30.173	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	179	TYR	0	0.033	0.002	31.792	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	TYR	0	0.004	-0.016	34.502	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	ASN	0	0.000	0.003	38.476	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	GLN	0	-0.031	0.003	40.858	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.902	-0.959	43.238	0.006	0.006	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.044	0.025	46.493	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.002	0.010	49.084	0.000	0.000	0.000	0.000	0.000	0.000
183	A	186	LYS	1	1.010	0.987	52.946	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.070	-0.042	55.446	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.109	0.043	50.910	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.807	0.904	48.900	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.874	0.952	51.647	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.989	-0.982	53.134	0.002	0.002	0.000	0.000	0.000	0.000
189	A	192	TRP	0	-0.073	-0.033	48.036	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.848	-0.920	47.408	0.004	0.004	0.000	0.000	0.000	0.000
191	A	194	SER	0	-0.073	-0.086	42.219	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.033	0.028	43.352	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.861	-0.910	37.259	0.007	0.007	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.008	-0.001	39.537	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.829	-0.906	33.541	0.007	0.007	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.043	-0.016	34.893	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	200	THR	0	-0.066	-0.016	33.781	0.000	0.000	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.013	-0.004	32.141	0.000	0.000	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.995	1.003	33.149	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.667	-0.816	33.264	0.001	0.001	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.852	-0.923	35.953	0.001	0.001	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.110	-0.043	34.622	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	GLY	0	-0.017	-0.009	35.745	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	ASN	0	-0.109	-0.049	30.816	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.901	-0.959	30.505	0.000	0.000	0.000	0.000	0.000	0.000
206	A	209	TYR	0	-0.083	-0.051	27.947	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.006	-0.015	24.848	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.011	-0.026	26.024	0.002	0.002	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.935	-0.970	22.625	0.018	0.018	0.000	0.000	0.000	0.000
210	A	213	GLY	0	0.000	0.014	26.779	0.002	0.002	0.000	0.000	0.000	0.000
211	A	214	ASN	0	0.016	-0.004	27.045	0.003	0.003	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.006	0.007	28.741	0.001	0.001	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.016	-0.004	31.755	0.000	0.000	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.048	-0.021	35.546	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	GLY	0	0.033	0.020	38.382	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	ASN	0	-0.054	-0.020	42.184	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.816	-0.918	45.291	0.006	0.006	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.001	-0.010	44.084	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	TYR	0	-0.018	0.000	43.815	0.000	0.000	0.000	0.000	0.000	0.000
220	A	223	ASN	0	0.043	0.005	44.267	0.000	0.000	0.000	0.000	0.000	0.000
221	A	224	ILE	0	-0.039	0.002	38.370	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	ARG	1	0.860	0.909	38.667	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	226	TRP	0	0.063	0.025	34.512	0.001	0.001	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.037	-0.017	31.416	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	ALA	0	0.032	0.020	29.609	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	THR	0	-0.020	-0.011	24.853	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	PHE	0	0.033	0.018	26.366	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	231	GLN	0	0.060	0.031	23.607	0.002	0.002	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.947	0.982	23.006	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.004	0.009	25.024	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	234	ASN	0	-0.018	0.000	28.472	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.917	-0.980	28.949	0.007	0.007	0.000	0.000	0.000	0.000
233	A	236	ASN	0	-0.059	-0.013	31.429	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.041	0.001	33.748	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	THR	0	-0.004	-0.022	35.413	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.852	0.899	38.123	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.021	0.021	33.366	0.000	0.000	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.053	-0.031	37.377	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	VAL	0	0.018	0.005	36.713	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	THR	0	0.011	0.003	38.041	0.000	0.000	0.000	0.000	0.000	0.000
241	A	244	PRO	0	-0.022	-0.012	38.453	0.000	0.000	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.904	0.957	36.865	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.032	0.017	39.956	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	HIS	0	-0.053	-0.049	36.778	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.007	0.013	41.974	0.001	0.001	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.982	0.960	39.299	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	250	VAL	0	0.040	0.039	45.605	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	HIS	0	-0.008	-0.009	45.736	0.000	0.000	0.000	0.000	0.000	0.000
249	A	252	THR	0	-0.082	-0.070	42.382	0.000	0.000	0.000	0.000	0.000	0.000
250	A	253	PRO	0	0.007	0.001	44.418	0.000	0.000	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.900	-0.928	46.979	0.002	0.002	0.000	0.000	0.000	0.000
252	A	255	ASN	0	0.007	-0.010	50.020	0.000	0.000	0.000	0.000	0.000	0.000
253	A	256	HIS	0	0.004	-0.006	47.303	0.000	0.000	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.027	0.010	48.526	0.000	0.000	0.000	0.000	0.000	0.000
255	A	258	GLY	0	-0.024	0.001	49.876	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	VAL	0	-0.040	-0.009	52.136	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.899	-0.932	54.839	0.000	0.000	0.000	0.000	0.000	0.000
258	A	261	TYR	0	-0.085	-0.051	53.387	0.000	0.000	0.000	0.000	0.000	0.000
259	A	262	VAL	0	0.006	0.010	59.513	0.000	0.000	0.000	0.000	0.000	0.000
260	A	263	ASN	0	-0.051	-0.031	62.882	0.000	0.000	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.059	0.050	64.559	0.000	0.000	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.897	0.914	65.923	0.000	0.000	0.000	0.000	0.000	0.000
263	A	266	GLU	-1	-0.968	-0.952	68.018	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	267	LYS	1	1.003	1.007	65.656	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	LYS	1	0.939	0.954	62.940	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	ILE	0	0.052	0.019	58.335	0.000	0.000	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.970	-0.996	59.497	0.000	0.000	0.000	0.000	0.000	0.000
268	A	271	VAL	0	0.060	0.036	54.697	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	PRO	0	-0.164	-0.032	57.700	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	ASN	0	0.141	0.022	52.432	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	LYS	1	0.976	0.976	55.067	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.814	-0.934	51.250	0.000	0.000	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.036	-0.008	50.428	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.868	0.935	50.446	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	278	LYS	1	0.934	0.983	50.710	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	279	LYS	1	0.856	0.909	44.930	0.000	0.000	0.000	0.000	0.000	0.000
277	A	280	ASP	-1	-0.889	-0.911	45.858	0.001	0.001	0.000	0.000	0.000	0.000
278	A	281	ILE	0	0.010	0.011	40.065	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	VAL	0	-0.023	-0.004	44.079	0.000	0.000	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.083	-0.048	42.005	0.000	0.000	0.000	0.000	0.000	0.000
281	A	284	ASP	-1	-0.878	-0.947	43.756	0.003	0.003	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.960	-0.996	42.302	0.001	0.001	0.000	0.000	0.000	0.000
283	A	286	ILE	0	0.011	0.027	41.520	0.000	0.000	0.000	0.000	0.000	0.000
284	A	287	VAL	0	-0.014	-0.006	41.304	0.000	0.000	0.000	0.000	0.000	0.000
285	A	288	ILE	0	-0.014	0.005	37.854	0.000	0.000	0.000	0.000	0.000	0.000
286	A	289	ASP	-1	-0.897	-0.950	39.830	0.004	0.004	0.000	0.000	0.000	0.000
287	A	290	LEU	0	0.015	0.025	34.630	0.001	0.001	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.900	0.948	38.128	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)