FMO DATABASE

FMODB ID: 9GZL2

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	OptHSide
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	-3776437.400886
FMO2-HF: Nuclear repulsion	3663585.774112
FMO2-HF: Total energy	-112851.626774
FMO2-MP2: Total energy	-113182.270166

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.
-0.845	0.977	0.105	-0.571	-1.354	0.001

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 : -0.012 / q_NPA : -0.032

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	-0.007	0.009	3.377	-0.711	0.781	0.098	-0.484	-1.105	0.001
4	A	7	GLY	0	-0.012	-0.005	3.261	-0.370	-0.156	0.008	-0.080	-0.142	0.000
5	A	8	ASP	-1	-0.788	-0.912	4.267	-0.033	0.083	-0.001	-0.007	-0.107	0.000
6	A	9	ILE	0	-0.022	-0.020	7.073	0.052	0.052	0.000	0.000	0.000	0.000
7	A	10	PHE	0	0.029	0.004	9.344	0.053	0.053	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.899	0.939	11.597	0.285	0.285	0.000	0.000	0.000	0.000
9	A	12	PHE	0	-0.050	-0.016	9.827	0.006	0.006	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.027	0.011	11.954	0.041	0.041	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.876	-0.916	14.719	-0.110	-0.110	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.065	-0.044	15.772	0.006	0.006	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.023	0.012	19.693	0.010	0.010	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.891	0.946	22.242	0.078	0.078	0.000	0.000	0.000	0.000
15	A	18	THR	0	-0.004	-0.001	18.919	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.029	0.007	19.974	0.013	0.013	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.029	-0.006	20.224	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.026	-0.050	15.723	0.003	0.003	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.917	-0.924	15.764	-0.146	-0.146	0.000	0.000	0.000	0.000
20	A	23	ASN	0	-0.043	-0.033	15.484	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	24	TYR	0	0.049	0.002	15.264	0.014	0.014	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.819	0.898	6.397	0.120	0.120	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.974	-0.971	12.279	-0.091	-0.091	0.000	0.000	0.000	0.000
24	A	27	PHE	0	-0.035	-0.029	14.024	0.027	0.027	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.042	-0.036	12.784	0.009	0.009	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.079	-0.031	14.327	0.011	0.011	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.822	-0.907	7.229	0.412	0.412	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.022	-0.040	11.503	0.003	0.003	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.077	-0.018	6.848	0.067	0.067	0.000	0.000	0.000	0.000
30	A	33	MET	0	0.019	0.030	10.059	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.029	-0.033	10.409	0.001	0.001	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.823	0.901	13.022	-0.111	-0.111	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.937	-0.975	13.526	0.139	0.139	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.033	0.040	16.592	0.001	0.001	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.037	-0.034	18.994	0.001	0.001	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.031	0.015	17.884	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	40	VAL	0	-0.017	-0.001	15.610	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.920	0.960	7.323	-0.326	-0.326	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.025	0.006	12.322	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.043	-0.023	8.351	0.057	0.057	0.000	0.000	0.000	0.000
41	A	44	ILE	0	0.020	0.014	11.205	-0.049	-0.049	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.018	-0.028	7.100	-0.151	-0.151	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.790	-0.875	8.959	-0.054	-0.054	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.002	-0.008	11.552	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	48	ILE	0	0.025	0.041	15.336	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	SER	0	0.040	0.004	18.115	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.822	-0.944	21.841	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.033	0.011	24.318	0.002	0.002	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.747	0.854	26.583	0.024	0.024	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.038	0.011	23.392	0.003	0.003	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.022	0.010	20.180	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.007	-0.007	17.613	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.002	-0.009	15.365	0.010	0.010	0.000	0.000	0.000	0.000
54	A	57	THR	0	0.032	0.029	9.744	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	58	TYR	0	-0.022	0.000	11.439	0.058	0.058	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.002	-0.011	7.920	-0.148	-0.148	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.003	0.005	10.162	0.065	0.065	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.825	-0.906	7.557	0.163	0.163	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.025	-0.006	11.588	0.022	0.022	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.881	-0.936	14.258	0.080	0.080	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.054	-0.048	16.739	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.869	-0.926	17.941	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.017	0.006	15.080	0.005	0.005	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.028	0.013	19.011	0.001	0.001	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.880	-0.913	18.884	-0.087	-0.087	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.911	-0.947	20.145	-0.090	-0.090	0.000	0.000	0.000	0.000
67	A	70	PRO	0	-0.095	-0.039	17.661	0.011	0.011	0.000	0.000	0.000	0.000
68	A	71	ILE	0	0.033	0.013	20.875	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.033	-0.022	17.704	0.008	0.008	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.020	0.023	21.788	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.060	0.025	24.149	0.006	0.006	0.000	0.000	0.000	0.000
72	A	75	GLY	0	-0.005	0.009	24.624	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.025	-0.003	20.436	0.007	0.007	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.901	-0.948	23.721	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.010	-0.020	25.184	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	MET	0	-0.043	-0.027	27.750	0.000	0.000	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.923	-0.959	30.540	0.003	0.003	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.002	0.005	30.320	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	82	HIS	0	-0.007	0.006	32.210	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	GLY	0	-0.002	0.011	34.681	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.022	-0.043	29.207	0.000	0.000	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.010	-0.015	29.469	0.001	0.001	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.042	0.014	25.550	0.001	0.001	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.001	0.010	23.085	0.002	0.002	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.024	0.008	20.154	0.002	0.002	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.903	0.971	17.582	0.141	0.141	0.000	0.000	0.000	0.000
87	A	90	MET	0	0.013	-0.006	15.256	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	91	THR	0	0.009	0.010	12.441	0.017	0.017	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.833	0.917	13.114	0.068	0.068	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.009	-0.006	7.356	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.077	-0.047	9.731	0.027	0.027	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.775	-0.892	12.018	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.778	0.905	11.997	0.018	0.018	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.860	0.919	7.110	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	98	TYR	0	0.040	-0.015	10.800	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.001	0.003	7.676	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.044	0.009	10.941	0.019	0.019	0.000	0.000	0.000	0.000
98	A	101	MET	0	-0.026	-0.003	13.175	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	102	VAL	0	-0.036	-0.020	15.629	0.007	0.007	0.000	0.000	0.000	0.000
100	A	103	THR	0	0.046	0.015	18.770	0.003	0.003	0.000	0.000	0.000	0.000
101	A	104	THR	0	0.015	0.006	21.235	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.014	-0.006	24.478	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	HIS	0	0.006	0.013	27.369	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	HIS	0	-0.026	-0.029	30.167	0.000	0.000	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.808	-0.869	33.265	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.017	-0.018	34.497	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	110	ASN	0	-0.046	-0.018	35.409	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.892	0.955	30.025	0.018	0.018	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.839	0.916	28.890	0.007	0.007	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.867	-0.931	28.343	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.908	0.949	26.494	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	115	VAL	0	0.041	0.030	24.383	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	ASN	0	0.017	-0.007	24.706	0.006	0.006	0.000	0.000	0.000	0.000
114	A	117	PHE	0	0.031	0.014	18.897	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.879	0.923	23.749	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	119	TRP	0	0.022	0.018	15.313	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	120	ASN	0	0.015	-0.008	21.625	0.013	0.013	0.000	0.000	0.000	0.000
118	A	121	ILE	0	-0.031	-0.006	18.170	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.913	-0.986	22.440	0.008	0.008	0.000	0.000	0.000	0.000
120	A	123	GLY	0	-0.005	-0.013	23.275	0.002	0.002	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.025	0.008	18.566	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.876	-0.939	22.046	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.040	-0.020	21.090	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	127	PRO	0	0.101	0.046	23.904	0.005	0.005	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.850	-0.909	23.412	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.792	0.849	21.818	0.032	0.032	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.819	0.925	26.974	0.024	0.024	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.935	0.995	23.269	0.003	0.003	0.000	0.000	0.000	0.000
129	A	132	SER	0	0.043	0.026	25.128	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.051	-0.021	20.042	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	GLN	0	0.040	0.015	23.717	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.005	-0.011	23.718	0.004	0.004	0.000	0.000	0.000	0.000
133	A	136	HIS	0	0.055	0.036	23.514	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	137	TRP	0	-0.079	-0.027	17.286	0.005	0.005	0.000	0.000	0.000	0.000
135	A	138	ASN	0	0.008	0.007	20.369	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.009	-0.006	15.012	0.012	0.012	0.000	0.000	0.000	0.000
137	A	140	ALA	0	-0.001	0.002	20.386	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.011	0.005	18.226	0.007	0.007	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.020	-0.009	22.648	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.017	0.014	19.371	0.006	0.006	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.823	0.909	22.278	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.007	-0.008	22.369	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	MET	0	-0.025	0.016	20.597	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.870	-0.933	23.869	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	148	SER	0	0.072	0.030	26.842	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.929	0.962	29.129	0.024	0.024	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.809	-0.909	32.397	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.811	0.912	34.549	0.023	0.023	0.000	0.000	0.000	0.000
149	A	152	THR	0	0.036	0.006	37.736	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.081	-0.030	37.937	0.001	0.001	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.068	0.035	41.561	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	GLY	0	-0.007	-0.003	43.448	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	SER	0	0.007	-0.016	44.158	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.041	-0.013	45.552	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.932	-0.966	46.662	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.942	0.934	48.704	0.020	0.020	0.000	0.000	0.000	0.000
157	A	160	GLU	-1	-0.816	-0.872	49.670	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.072	-0.037	51.019	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	ILE	0	-0.001	-0.022	45.955	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.820	0.919	46.624	0.017	0.017	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.042	0.031	41.477	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	ASN	0	-0.072	-0.054	42.771	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	MET	0	0.024	0.014	38.854	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.783	-0.839	38.551	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.787	0.879	34.672	0.021	0.021	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.023	0.031	33.275	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	170	ALA	0	-0.013	-0.017	30.671	0.003	0.003	0.000	0.000	0.000	0.000
168	A	171	MET	0	0.004	0.009	28.838	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	172	SER	0	0.041	0.018	24.052	0.003	0.003	0.000	0.000	0.000	0.000
170	A	173	PRO	0	-0.004	-0.015	22.460	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.017	0.010	18.530	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.012	0.010	21.674	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	176	PHE	0	-0.038	-0.029	24.069	0.008	0.008	0.000	0.000	0.000	0.000
174	A	177	ILE	0	-0.003	-0.001	26.660	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.013	0.001	29.718	0.004	0.004	0.000	0.000	0.000	0.000
176	A	179	TYR	0	0.008	-0.004	32.005	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	180	TYR	0	-0.006	-0.025	34.054	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.011	-0.003	37.973	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	GLN	0	-0.022	0.008	40.226	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.807	-0.886	42.745	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.053	0.024	45.890	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	SER	0	-0.001	0.009	48.588	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	LYS	1	1.017	0.990	52.449	0.011	0.011	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.076	-0.043	54.941	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.095	0.042	50.586	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.759	0.847	48.518	0.015	0.015	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.870	0.947	51.150	0.013	0.013	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.927	-0.955	52.583	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	192	TRP	0	-0.043	-0.013	47.679	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.844	-0.927	47.111	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	194	SER	0	-0.051	-0.033	41.567	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.035	-0.008	42.881	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.853	-0.898	36.812	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.010	-0.007	39.065	0.000	0.000	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.868	-0.912	32.935	-0.047	-0.047	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.022	0.002	34.433	0.002	0.002	0.000	0.000	0.000	0.000
197	A	200	THR	0	-0.047	-0.013	33.403	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.016	0.000	31.799	0.003	0.003	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.927	0.963	32.820	0.042	0.042	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.681	-0.800	32.816	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.845	-0.899	35.660	-0.032	-0.032	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.091	-0.042	34.072	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.020	0.011	35.543	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	ASN	0	-0.094	-0.056	30.549	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.904	-0.956	30.320	-0.051	-0.051	0.000	0.000	0.000	0.000
206	A	209	TYR	0	-0.065	-0.050	27.626	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	210	SER	0	0.010	-0.009	24.453	0.005	0.005	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.014	-0.019	25.608	0.000	0.000	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.938	-0.946	22.210	-0.098	-0.098	0.000	0.000	0.000	0.000
210	A	213	GLY	0	0.028	0.024	26.320	0.003	0.003	0.000	0.000	0.000	0.000
211	A	214	ASN	0	0.013	0.010	26.422	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.025	0.025	28.218	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.029	0.003	31.223	0.000	0.000	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.069	-0.036	35.013	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	GLY	0	0.048	0.028	37.835	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	ASN	0	-0.051	-0.017	41.638	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.768	-0.863	44.775	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.015	-0.005	43.552	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	TYR	0	-0.032	-0.014	43.295	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	223	ASN	0	0.041	0.012	43.755	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	224	ILE	0	-0.029	0.003	37.886	0.001	0.001	0.000	0.000	0.000	0.000
222	A	225	ARG	1	0.825	0.867	38.190	0.018	0.018	0.000	0.000	0.000	0.000
223	A	226	TRP	0	0.045	0.007	33.894	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.009	-0.012	31.171	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	ALA	0	0.005	0.014	29.117	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	229	THR	0	-0.025	-0.020	24.082	0.005	0.005	0.000	0.000	0.000	0.000
227	A	230	PHE	0	0.040	0.021	26.007	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	231	GLN	0	0.066	0.027	22.837	0.004	0.004	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.860	0.931	22.684	0.062	0.062	0.000	0.000	0.000	0.000
230	A	233	LEU	0	0.001	0.004	24.700	0.000	0.000	0.000	0.000	0.000	0.000
231	A	234	ASN	0	0.014	0.003	28.189	0.002	0.002	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.838	-0.922	28.433	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	236	ASN	0	-0.083	-0.029	31.196	0.005	0.005	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.036	0.009	33.503	0.002	0.002	0.000	0.000	0.000	0.000
235	A	238	THR	0	-0.022	-0.040	35.154	0.002	0.002	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.861	0.905	37.961	0.026	0.026	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.013	0.019	33.106	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	241	ILE	0	-0.054	-0.031	37.034	0.003	0.003	0.000	0.000	0.000	0.000
239	A	242	VAL	0	0.016	0.000	36.241	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	243	THR	0	0.058	0.016	37.666	0.001	0.001	0.000	0.000	0.000	0.000
241	A	244	PRO	0	-0.043	-0.012	38.057	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.878	0.943	36.630	0.039	0.039	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.028	0.009	39.525	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	HIS	0	-0.071	-0.064	36.111	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.026	0.003	41.540	0.000	0.000	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.970	0.961	39.083	0.031	0.031	0.000	0.000	0.000	0.000
247	A	250	VAL	0	0.027	0.030	45.186	0.001	0.001	0.000	0.000	0.000	0.000
248	A	251	HIS	0	-0.025	-0.020	45.522	0.001	0.001	0.000	0.000	0.000	0.000
249	A	252	THR	0	-0.064	-0.055	42.404	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	253	PRO	0	0.000	-0.002	44.330	0.000	0.000	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.888	-0.921	46.824	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	255	ASN	0	-0.012	-0.021	50.026	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	HIS	0	0.029	0.008	47.286	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.009	0.010	48.513	0.000	0.000	0.000	0.000	0.000	0.000
255	A	258	GLY	0	-0.020	0.008	49.847	0.000	0.000	0.000	0.000	0.000	0.000
256	A	259	VAL	0	-0.040	-0.020	52.522	0.000	0.000	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.906	-0.942	54.801	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	261	TYR	0	-0.055	-0.028	53.427	0.000	0.000	0.000	0.000	0.000	0.000
259	A	262	VAL	0	0.006	-0.003	59.476	0.001	0.001	0.000	0.000	0.000	0.000
260	A	263	ASN	0	-0.052	-0.029	62.842	0.000	0.000	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.071	0.054	64.519	0.001	0.001	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.904	0.922	65.879	0.010	0.010	0.000	0.000	0.000	0.000
263	A	266	GLU	-1	-0.885	-0.898	67.821	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	267	LYS	1	0.903	0.945	65.677	0.012	0.012	0.000	0.000	0.000	0.000
265	A	268	LYS	1	0.885	0.926	62.531	0.013	0.013	0.000	0.000	0.000	0.000
266	A	269	ILE	0	0.055	0.014	57.974	0.000	0.000	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.868	-0.927	59.479	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	271	VAL	0	0.035	0.022	54.731	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	PRO	0	-0.104	0.013	57.612	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	ASN	0	0.131	0.015	52.121	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	LYS	1	0.903	0.923	54.965	0.014	0.014	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.814	-0.917	49.762	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.012	0.000	50.262	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.795	0.897	50.155	0.020	0.020	0.000	0.000	0.000	0.000
275	A	278	LYS	1	0.863	0.939	50.310	0.017	0.017	0.000	0.000	0.000	0.000
276	A	279	LYS	1	0.804	0.879	44.796	0.023	0.023	0.000	0.000	0.000	0.000
277	A	280	ASP	-1	-0.805	-0.884	45.434	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	281	ILE	0	0.019	0.015	39.703	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	282	VAL	0	-0.032	-0.002	43.680	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.065	-0.034	41.353	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	284	ASP	-1	-0.889	-0.966	43.378	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.902	-0.957	42.097	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	286	ILE	0	-0.032	-0.003	41.285	0.001	0.001	0.000	0.000	0.000	0.000
284	A	287	VAL	0	-0.012	-0.001	40.930	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	288	ILE	0	-0.001	0.010	37.276	0.002	0.002	0.000	0.000	0.000	0.000
286	A	289	ASP	-1	-0.845	-0.919	39.477	-0.023	-0.023	0.000	0.000	0.000	0.000
287	A	290	LEU	0	0.040	0.044	34.334	0.001	0.001	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.830	0.901	37.784	0.021	0.021	0.000	0.000	0.000	0.000

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