FMO DATABASE

FMODB ID: R1R78

Calculation Name: 4REG-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4REG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U333

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	286
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3807671.190959
FMO2-HF: Nuclear repulsion	3699797.553008
FMO2-HF: Total energy	-107873.637951
FMO2-MP2: Total energy	-108194.948078

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:1:MET )

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

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.
-22.21	-13.84	14.183	-8.625	-13.928	-0.037

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.007

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	3	VAL	0	0.324	0.433	3.836	-0.327	1.803	-0.023	-1.024	-1.083	0.003
4	A	4	ARG	1	0.811	0.940	6.301	-0.898	-0.898	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.040	0.009	9.991	0.012	0.012	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.044	-0.033	12.793	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.069	0.035	16.372	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.745	0.872	19.394	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.017	0.014	22.099	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.932	1.002	24.450	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.073	0.009	27.847	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.005	-0.033	30.149	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.030	0.045	33.175	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.029	-0.020	32.839	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	NME	0	0.045	0.039	33.569	0.002	0.002	0.000	0.000	0.000	0.000
16	A	28	ACE	0	0.009	-0.006	29.514	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	29	ILE	0	0.008	-0.011	27.712	0.002	0.002	0.000	0.000	0.000	0.000
18	A	30	THR	0	-0.025	0.010	28.718	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	31	LYN	0	0.001	-0.005	29.413	0.004	0.004	0.000	0.000	0.000	0.000
20	A	32	THR	0	-0.061	-0.030	30.467	0.000	0.000	0.000	0.000	0.000	0.000
21	A	33	LYS	1	0.964	0.980	32.681	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	34	VAL	0	0.030	0.018	29.254	0.003	0.003	0.000	0.000	0.000	0.000
23	A	35	THR	0	0.001	0.020	32.447	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	36	VAL	0	-0.033	-0.008	29.161	0.005	0.005	0.000	0.000	0.000	0.000
25	A	37	ARG	1	0.995	0.994	28.781	-0.066	-0.066	0.000	0.000	0.000	0.000
26	A	38	THR	0	-0.084	-0.061	30.451	0.006	0.006	0.000	0.000	0.000	0.000
27	A	39	GLU	-1	-0.883	-0.941	29.353	0.040	0.040	0.000	0.000	0.000	0.000
28	A	40	ASN	0	-0.062	-0.029	33.583	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	41	GLY	0	0.057	0.020	36.987	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	42	TRP	0	-0.028	-0.020	33.868	0.003	0.003	0.000	0.000	0.000	0.000
31	A	43	THR	0	0.041	0.017	36.728	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	44	VAL	0	-0.033	-0.007	35.070	0.002	0.002	0.000	0.000	0.000	0.000
33	A	45	VAL	0	0.002	-0.001	34.667	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	46	GLU	-1	-0.930	-0.987	34.953	0.045	0.045	0.000	0.000	0.000	0.000
35	A	47	VAL	0	-0.045	-0.025	31.786	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	48	PRO	0	-0.013	-0.006	33.201	0.003	0.003	0.000	0.000	0.000	0.000
37	A	49	ALA	0	0.018	0.004	28.086	0.001	0.001	0.000	0.000	0.000	0.000
38	A	50	ILE	0	0.029	0.019	25.524	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	51	THR	0	0.011	0.015	24.768	0.009	0.009	0.000	0.000	0.000	0.000
40	A	52	GLY	0	0.110	0.046	20.777	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	53	ASN	0	-0.044	-0.049	20.199	0.009	0.009	0.000	0.000	0.000	0.000
42	A	54	MET	0	0.001	0.036	21.659	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	55	LEU	0	0.071	0.029	17.991	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	56	LYS	1	0.834	0.937	16.097	-0.138	-0.138	0.000	0.000	0.000	0.000
45	A	57	HIS	0	-0.006	-0.004	17.941	0.001	0.001	0.000	0.000	0.000	0.000
46	A	58	TRP	0	0.066	0.021	19.933	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	59	HIS	0	-0.007	-0.007	10.939	0.001	0.001	0.000	0.000	0.000	0.000
48	A	60	PHE	0	-0.037	-0.026	15.974	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	61	VAL	0	0.025	0.006	17.408	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	62	GLY	0	0.036	0.029	17.300	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	63	PHE	0	-0.024	-0.011	11.270	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	64	VAL	0	0.007	0.003	15.241	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	65	ASP	-1	-0.851	-0.899	18.382	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	66	TYR	0	-0.023	-0.026	15.064	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	67	PHE	0	-0.020	-0.013	12.371	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	68	LYS	1	0.899	0.954	15.730	0.037	0.037	0.000	0.000	0.000	0.000
57	A	69	THR	0	-0.066	-0.025	18.313	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	70	THR	0	-0.033	-0.006	13.920	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	71	PRO	0	0.030	0.002	15.784	0.020	0.020	0.000	0.000	0.000	0.000
60	A	72	TYR	0	0.039	0.007	13.599	0.004	0.004	0.000	0.000	0.000	0.000
61	A	73	GLY	0	-0.005	0.030	16.769	0.023	0.023	0.000	0.000	0.000	0.000
62	A	74	VAL	0	0.020	0.003	18.431	0.011	0.011	0.000	0.000	0.000	0.000
63	A	75	ASN	0	-0.069	-0.071	15.727	0.014	0.014	0.000	0.000	0.000	0.000
64	A	76	LEU	0	-0.004	0.004	16.839	0.008	0.008	0.000	0.000	0.000	0.000
65	A	77	THR	0	-0.037	-0.038	19.484	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.860	-0.945	22.365	0.024	0.024	0.000	0.000	0.000	0.000
67	A	79	ARG	1	0.708	0.806	24.995	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	80	ALA	0	0.026	0.026	20.546	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	81	LEU	0	0.019	0.018	22.259	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	82	ARG	1	0.883	0.951	24.380	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	83	TYR	0	-0.083	-0.076	22.130	0.005	0.005	0.000	0.000	0.000	0.000
72	A	84	ASN	0	-0.006	0.001	24.404	0.011	0.011	0.000	0.000	0.000	0.000
73	A	85	GLY	0	0.053	0.007	23.054	0.002	0.002	0.000	0.000	0.000	0.000
74	A	86	THR	0	-0.050	-0.018	23.760	0.009	0.009	0.000	0.000	0.000	0.000
75	A	87	ARG	1	0.829	0.962	19.005	-0.113	-0.113	0.000	0.000	0.000	0.000
76	A	88	PHE	0	0.062	0.003	21.375	0.012	0.012	0.000	0.000	0.000	0.000
77	A	89	GLY	0	0.014	0.011	25.937	0.000	0.000	0.000	0.000	0.000	0.000
78	A	90	GLN	0	0.010	-0.014	29.537	0.006	0.006	0.000	0.000	0.000	0.000
79	A	91	GLY	0	0.000	-0.005	31.236	0.003	0.003	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.808	-0.867	28.718	0.071	0.071	0.000	0.000	0.000	0.000
81	A	93	THR	0	0.034	0.010	29.044	0.007	0.007	0.000	0.000	0.000	0.000
82	A	94	THR	0	-0.073	-0.043	27.583	0.003	0.003	0.000	0.000	0.000	0.000
83	A	95	ALA	0	0.037	0.018	24.418	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	96	THR	0	0.030	0.028	26.414	0.004	0.004	0.000	0.000	0.000	0.000
85	A	97	LYS	1	0.817	0.918	20.172	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	98	ALA	0	0.024	-0.002	23.015	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	99	ASN	0	-0.037	-0.016	24.550	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	100	GLY	0	0.056	0.041	26.504	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	101	ALA	0	-0.035	-0.017	25.918	0.002	0.002	0.000	0.000	0.000	0.000
90	A	102	THR	0	0.005	0.007	27.047	0.001	0.001	0.000	0.000	0.000	0.000
91	A	103	VAL	0	0.008	0.011	21.867	0.003	0.003	0.000	0.000	0.000	0.000
92	A	104	GLN	0	0.019	-0.005	25.283	0.001	0.001	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.021	-0.004	23.367	0.012	0.012	0.000	0.000	0.000	0.000
94	A	106	ASN	0	0.053	0.008	24.983	0.005	0.005	0.000	0.000	0.000	0.000
95	A	107	ASP	-1	-0.830	-0.876	20.997	0.228	0.228	0.000	0.000	0.000	0.000
96	A	108	GLU	-1	-0.763	-0.878	15.885	0.366	0.366	0.000	0.000	0.000	0.000
97	A	109	ALA	0	0.005	0.010	16.247	0.013	0.013	0.000	0.000	0.000	0.000
98	A	110	THR	0	-0.025	-0.060	16.889	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	111	ILE	0	-0.032	-0.008	18.404	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	112	ILE	0	-0.024	-0.019	12.384	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	113	LYS	1	0.942	0.978	14.499	-0.186	-0.186	0.000	0.000	0.000	0.000
102	A	114	GLU	-1	-0.898	-0.943	15.723	0.080	0.080	0.000	0.000	0.000	0.000
103	A	115	LEU	0	-0.048	-0.025	17.356	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	116	ALA	0	0.072	0.030	13.134	0.027	0.027	0.000	0.000	0.000	0.000
105	A	117	ASP	-1	-0.752	-0.868	13.837	0.091	0.091	0.000	0.000	0.000	0.000
106	A	118	ALA	0	-0.018	-0.024	16.176	0.011	0.011	0.000	0.000	0.000	0.000
107	A	119	ASP	-1	-0.816	-0.874	10.372	0.419	0.419	0.000	0.000	0.000	0.000
108	A	120	VAL	0	0.044	0.028	9.920	0.044	0.044	0.000	0.000	0.000	0.000
109	A	121	HIS	0	-0.015	-0.032	12.096	0.030	0.030	0.000	0.000	0.000	0.000
110	A	122	GLY	0	0.018	0.018	14.992	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	123	PHE	0	-0.016	-0.026	16.714	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	124	LEU	0	-0.008	-0.021	20.183	0.016	0.016	0.000	0.000	0.000	0.000
113	A	125	ALA	0	0.017	0.019	23.402	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	126	PRO	0	0.002	0.001	25.673	0.003	0.003	0.000	0.000	0.000	0.000
115	A	127	LYS	1	0.953	0.997	28.488	-0.081	-0.081	0.000	0.000	0.000	0.000
116	A	128	THR	0	-0.007	-0.019	25.847	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.005	0.014	27.286	0.006	0.006	0.000	0.000	0.000	0.000
118	A	130	ARG	1	0.880	0.960	22.147	-0.167	-0.167	0.000	0.000	0.000	0.000
119	A	131	ARG	1	0.976	0.960	19.975	-0.215	-0.215	0.000	0.000	0.000	0.000
120	A	132	ARG	1	0.730	0.885	10.451	-0.465	-0.465	0.000	0.000	0.000	0.000
121	A	133	VAL	0	-0.027	-0.016	14.466	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	134	SER	0	0.000	-0.001	14.222	0.026	0.026	0.000	0.000	0.000	0.000
123	A	135	LEU	0	0.001	0.003	8.417	0.019	0.019	0.000	0.000	0.000	0.000
124	A	136	VAL	0	0.002	0.030	10.069	0.008	0.008	0.000	0.000	0.000	0.000
125	A	137	LYS	1	0.920	0.949	12.074	-0.325	-0.325	0.000	0.000	0.000	0.000
126	A	138	ALA	0	0.045	0.019	14.325	0.015	0.015	0.000	0.000	0.000	0.000
127	A	139	SER	0	-0.036	-0.003	17.112	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	140	PHE	0	-0.011	-0.016	19.845	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	141	ILE	0	0.021	0.018	22.049	0.004	0.004	0.000	0.000	0.000	0.000
130	A	142	LEU	0	-0.024	-0.024	24.170	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	143	PRO	0	-0.013	0.011	26.863	0.000	0.000	0.000	0.000	0.000	0.000
132	A	144	THR	0	0.017	-0.008	27.074	0.005	0.005	0.000	0.000	0.000	0.000
133	A	145	GLU	-1	-0.825	-0.861	28.501	0.033	0.033	0.000	0.000	0.000	0.000
134	A	146	ASP	-1	-0.685	-0.863	29.118	0.025	0.025	0.000	0.000	0.000	0.000
135	A	147	PHE	0	-0.061	-0.017	31.340	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	148	ILE	0	-0.033	-0.037	31.842	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	149	LYS	1	0.903	0.966	34.100	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	150	GLH	0	-0.029	-0.017	34.563	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	151	VAL	0	-0.061	-0.066	37.077	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	152	GLH	0	-0.043	-0.022	39.425	0.002	0.002	0.000	0.000	0.000	0.000
141	A	153	NME	0	-0.008	0.063	41.259	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	184	ACE	0	0.026	0.000	44.014	0.000	0.000	0.000	0.000	0.000	0.000
143	A	185	PHE	0	0.026	-0.023	39.987	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	186	SER	0	0.089	0.033	38.729	0.000	0.000	0.000	0.000	0.000	0.000
145	A	187	ARG	1	0.907	0.985	38.412	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	188	GLH	0	0.016	0.010	37.735	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	189	TYR	0	0.056	0.001	33.757	0.000	0.000	0.000	0.000	0.000	0.000
148	A	190	ALA	0	-0.030	0.022	33.724	0.002	0.002	0.000	0.000	0.000	0.000
149	A	191	THR	0	0.016	0.028	33.659	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	192	GLY	0	0.000	-0.039	32.487	0.002	0.002	0.000	0.000	0.000	0.000
151	A	193	LEU	0	-0.024	-0.009	27.000	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	194	TYR	0	-0.035	-0.033	25.995	0.003	0.003	0.000	0.000	0.000	0.000
153	A	195	GLY	0	0.075	0.047	23.246	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	196	PHE	0	-0.031	-0.038	16.262	0.002	0.002	0.000	0.000	0.000	0.000
155	A	197	SER	0	0.014	-0.006	16.274	0.013	0.013	0.000	0.000	0.000	0.000
156	A	198	ILE	0	0.027	0.006	12.041	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	199	VAL	0	-0.032	-0.021	10.017	0.043	0.043	0.000	0.000	0.000	0.000
158	A	200	LEU	0	0.023	0.007	7.016	-0.090	-0.090	0.000	0.000	0.000	0.000
159	A	201	ASP	-1	-0.891	-0.952	6.084	0.453	0.453	0.000	0.000	0.000	0.000
160	A	202	LEU	0	0.033	-0.002	3.112	-0.356	0.230	0.049	-0.132	-0.504	0.000
161	A	203	GLY	0	0.037	0.028	3.022	-0.394	0.774	0.338	-0.579	-0.928	0.002
162	A	204	LEU	0	-0.042	-0.030	3.451	0.114	0.227	0.023	0.196	-0.332	0.000
163	A	205	VAL	0	0.017	0.017	5.354	-0.238	-0.238	0.000	0.000	0.000	0.000
164	A	206	GLY	0	-0.005	-0.010	6.950	0.300	0.300	0.000	0.000	0.000	0.000
165	A	207	ILE	0	-0.023	0.002	6.990	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	208	PRO	0	-0.035	0.004	10.631	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	209	GLN	0	0.008	-0.025	12.244	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	210	GLY	0	-0.028	-0.002	14.578	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	211	LEU	0	-0.052	-0.027	16.571	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	212	PRO	0	0.061	0.044	12.824	0.026	0.026	0.000	0.000	0.000	0.000
171	A	213	VAL	0	0.013	0.006	12.793	0.108	0.108	0.000	0.000	0.000	0.000
172	A	214	LYS	1	0.891	0.945	15.166	-0.378	-0.378	0.000	0.000	0.000	0.000
173	A	215	PHE	0	-0.014	-0.024	17.524	0.029	0.029	0.000	0.000	0.000	0.000
174	A	216	GLU	-1	-0.953	-0.934	20.298	0.156	0.156	0.000	0.000	0.000	0.000
175	A	217	GLU	-1	-0.894	-0.967	21.136	0.151	0.151	0.000	0.000	0.000	0.000
176	A	218	ASN	0	-0.007	-0.016	24.076	0.012	0.012	0.000	0.000	0.000	0.000
177	A	219	GLN	0	0.006	-0.005	19.663	0.004	0.004	0.000	0.000	0.000	0.000
178	A	220	PRO	0	-0.056	0.001	16.279	0.013	0.013	0.000	0.000	0.000	0.000
179	A	221	ARG	1	0.993	0.986	14.043	-0.348	-0.348	0.000	0.000	0.000	0.000
180	A	222	PRO	0	0.024	0.015	9.212	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	223	ASN	0	-0.058	-0.044	11.346	-0.113	-0.113	0.000	0.000	0.000	0.000
182	A	224	ILE	0	-0.011	-0.004	6.241	0.039	0.039	0.000	0.000	0.000	0.000
183	A	225	VAL	0	-0.050	-0.031	10.348	-0.101	-0.101	0.000	0.000	0.000	0.000
184	A	226	ILE	0	-0.013	0.008	8.593	-0.065	-0.065	0.000	0.000	0.000	0.000
185	A	227	ASP	-1	-0.864	-0.915	10.131	0.114	0.114	0.000	0.000	0.000	0.000
186	A	228	PRO	0	0.063	-0.010	7.614	0.007	0.007	0.000	0.000	0.000	0.000
187	A	229	ASN	0	0.006	0.005	7.668	-0.171	-0.171	0.000	0.000	0.000	0.000
188	A	230	GLU	-1	-0.765	-0.853	10.266	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	231	ARG	1	0.848	0.919	1.988	-3.225	-3.617	2.237	-0.475	-1.370	0.003
190	A	232	LYS	1	0.955	0.978	6.098	0.774	0.774	0.000	0.000	0.000	0.000
191	A	233	ALA	0	0.035	0.017	7.112	-0.153	-0.153	0.000	0.000	0.000	0.000
192	A	234	ARG	1	0.768	0.868	8.346	-0.141	-0.141	0.000	0.000	0.000	0.000
193	A	235	ILE	0	0.038	0.015	2.361	-0.450	-0.145	0.911	-0.195	-1.021	-0.001
194	A	236	GLU	-1	-0.908	-0.958	6.603	-0.818	-0.818	0.000	0.000	0.000	0.000
195	A	237	SER	0	-0.038	-0.012	9.097	0.131	0.131	0.000	0.000	0.000	0.000
196	A	238	ALA	0	-0.030	-0.016	7.842	0.078	0.078	0.000	0.000	0.000	0.000
197	A	239	LEU	0	0.059	0.034	4.938	0.111	0.111	0.000	0.000	0.000	0.000
198	A	240	LYS	1	0.984	0.984	9.036	0.475	0.475	0.000	0.000	0.000	0.000
199	A	241	ALA	0	-0.022	-0.004	12.277	0.036	0.036	0.000	0.000	0.000	0.000
200	A	242	LEU	0	-0.005	-0.017	9.628	0.037	0.037	0.000	0.000	0.000	0.000
201	A	243	ILE	0	0.023	0.017	13.618	0.012	0.012	0.000	0.000	0.000	0.000
202	A	244	PRO	0	-0.017	-0.004	16.272	0.010	0.010	0.000	0.000	0.000	0.000
203	A	245	MET	0	-0.106	-0.028	14.478	0.017	0.017	0.000	0.000	0.000	0.000
204	A	246	LEU	0	0.001	-0.018	15.399	0.013	0.013	0.000	0.000	0.000	0.000
205	A	247	SER	0	-0.052	-0.002	19.023	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	248	GLY	0	0.044	0.018	21.780	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	249	TYR	0	-0.084	-0.043	24.159	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	250	NME	0	0.031	0.028	25.598	0.003	0.003	0.000	0.000	0.000	0.000
209	A	259	ACE	0	0.074	-0.036	31.704	0.000	0.000	0.000	0.000	0.000	0.000
210	A	260	VAL	0	-0.093	-0.087	27.795	0.004	0.004	0.000	0.000	0.000	0.000
211	A	261	PHE	0	0.031	0.026	21.351	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	262	LYS	1	0.942	0.993	25.325	0.002	0.002	0.000	0.000	0.000	0.000
213	A	263	VAL	0	0.039	0.009	19.273	0.008	0.008	0.000	0.000	0.000	0.000
214	A	264	GLU	-1	-0.902	-0.950	22.623	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	265	GLU	-1	-0.805	-0.869	21.355	0.013	0.013	0.000	0.000	0.000	0.000
216	A	266	LEU	0	-0.046	-0.031	14.898	0.018	0.018	0.000	0.000	0.000	0.000
217	A	267	VAL	0	0.045	0.033	14.265	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	268	ALA	0	0.008	-0.004	10.408	0.044	0.044	0.000	0.000	0.000	0.000
219	A	269	ILE	0	-0.042	-0.026	9.118	-0.108	-0.108	0.000	0.000	0.000	0.000
220	A	270	ALA	0	0.084	0.002	4.656	0.145	0.200	-0.001	-0.004	-0.050	0.000
221	A	271	SER	0	-0.570	-0.473	2.126	1.050	-0.275	5.409	-1.752	-2.332	0.010
222	A	272	GLU	-1	-0.739	-0.786	1.912	-16.517	-11.873	5.214	-4.525	-5.333	-0.054
223	A	273	GLY	0	0.007	-0.005	3.887	0.622	0.846	-0.002	0.015	-0.237	0.000
224	A	274	PRO	0	-0.012	-0.013	6.448	-0.058	-0.058	0.000	0.000	0.000	0.000
225	A	275	ILE	0	0.014	0.016	6.767	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	276	PRO	0	-0.016	0.025	9.574	0.020	0.020	0.000	0.000	0.000	0.000
227	A	277	ALA	0	-0.016	-0.047	11.842	0.056	0.056	0.000	0.000	0.000	0.000
228	A	278	LEU	0	0.002	0.002	12.728	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	279	VAL	0	0.010	0.006	15.570	0.003	0.003	0.000	0.000	0.000	0.000
230	A	280	HIS	0	-0.026	-0.011	18.803	0.003	0.003	0.000	0.000	0.000	0.000
231	A	281	GLY	0	0.084	0.047	20.051	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	282	PHE	0	-0.043	-0.032	21.642	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	283	TYR	0	-0.008	0.005	23.274	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	284	GLU	-1	-0.919	-0.968	25.303	0.027	0.027	0.000	0.000	0.000	0.000
235	A	285	ASP	-1	-0.805	-0.917	25.399	0.031	0.031	0.000	0.000	0.000	0.000
236	A	286	TYR	0	-0.176	-0.110	19.268	0.004	0.004	0.000	0.000	0.000	0.000
237	A	287	ILE	0	-0.004	0.001	20.792	0.006	0.006	0.000	0.000	0.000	0.000
238	A	288	GLU	-1	-0.844	-0.922	21.135	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	289	ALA	0	0.013	-0.003	21.790	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	290	ASN	0	-0.001	-0.007	16.905	0.016	0.016	0.000	0.000	0.000	0.000
241	A	291	ARG	1	0.869	0.941	17.512	0.030	0.030	0.000	0.000	0.000	0.000
242	A	292	SER	0	-0.015	-0.010	19.142	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	293	ILE	0	-0.022	-0.008	15.310	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	294	ILE	0	0.005	0.007	13.559	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	295	LYS	1	0.945	0.976	15.729	0.024	0.024	0.000	0.000	0.000	0.000
246	A	296	ASN	0	0.026	0.003	18.283	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	297	ALA	0	-0.045	-0.007	13.567	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	298	ARG	1	0.888	0.925	12.115	0.216	0.216	0.000	0.000	0.000	0.000
249	A	299	ALA	0	-0.036	-0.001	15.318	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	300	LEU	0	-0.059	-0.037	16.739	0.002	0.002	0.000	0.000	0.000	0.000
251	A	301	GLY	0	0.006	0.016	15.443	0.017	0.017	0.000	0.000	0.000	0.000
252	A	302	PHE	0	-0.092	-0.038	10.428	-0.048	-0.048	0.000	0.000	0.000	0.000
253	A	303	ASN	0	0.021	0.009	7.920	0.227	0.227	0.000	0.000	0.000	0.000
254	A	304	ILE	0	-0.004	-0.014	7.736	-0.131	-0.131	0.000	0.000	0.000	0.000
255	A	305	GLU	-1	-0.794	-0.874	7.226	-0.930	-0.930	0.000	0.000	0.000	0.000
256	A	306	VAL	0	-0.014	-0.015	8.991	0.247	0.247	0.000	0.000	0.000	0.000
257	A	307	PHE	0	0.014	0.008	8.298	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	308	THR	0	-0.045	-0.021	13.398	0.047	0.047	0.000	0.000	0.000	0.000
259	A	309	TYR	0	-0.014	0.001	16.700	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	310	ASN	0	-0.032	-0.043	19.079	0.006	0.006	0.000	0.000	0.000	0.000
261	A	311	VAL	0	0.001	-0.001	19.188	0.006	0.006	0.000	0.000	0.000	0.000
262	A	312	ASP	-1	-0.866	-0.949	21.345	-0.057	-0.057	0.000	0.000	0.000	0.000
263	A	313	LEU	0	-0.023	0.022	16.583	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	314	GLY	0	0.018	-0.015	21.134	0.003	0.003	0.000	0.000	0.000	0.000
265	A	315	GLU	-1	-0.832	-0.899	22.501	-0.072	-0.072	0.000	0.000	0.000	0.000
266	A	316	ASP	-1	-0.996	-1.021	21.924	-0.097	-0.097	0.000	0.000	0.000	0.000
267	A	317	ILE	0	-0.169	-0.057	16.393	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	318	GLU	-1	-0.867	-0.920	15.155	-0.345	-0.345	0.000	0.000	0.000	0.000
269	A	319	ALA	0	-0.008	-0.024	15.026	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	320	THR	0	0.049	0.021	13.751	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	321	LYS	1	0.922	0.972	15.590	0.106	0.106	0.000	0.000	0.000	0.000
272	A	322	VAL	0	-0.007	0.016	14.435	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	323	SER	0	-0.022	-0.039	17.825	0.020	0.020	0.000	0.000	0.000	0.000
274	A	324	SER	0	0.008	-0.007	18.683	0.007	0.007	0.000	0.000	0.000	0.000
275	A	325	VAL	0	0.033	0.023	15.270	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	326	GLU	-1	-0.853	-0.939	14.801	-0.080	-0.080	0.000	0.000	0.000	0.000
277	A	327	GLU	-1	-0.834	-0.899	14.947	-0.215	-0.215	0.000	0.000	0.000	0.000
278	A	328	LEU	0	0.026	0.011	10.474	-0.040	-0.040	0.000	0.000	0.000	0.000
279	A	329	VAL	0	-0.033	-0.023	10.631	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	330	ALA	0	-0.040	-0.022	10.234	-0.104	-0.104	0.000	0.000	0.000	0.000
281	A	331	ASN	0	0.005	-0.008	10.418	-0.170	-0.170	0.000	0.000	0.000	0.000
282	A	332	LEU	0	-0.021	-0.002	5.921	-0.112	-0.112	0.000	0.000	0.000	0.000
283	A	333	VAL	0	-0.094	-0.054	6.031	-0.524	-0.524	0.000	0.000	0.000	0.000
284	A	334	LYS	1	0.808	0.924	4.617	1.133	1.207	-0.001	0.000	-0.072	0.000
285	A	335	MET	0	-0.054	-0.015	3.636	-0.155	0.136	0.007	-0.044	-0.253	0.000
286	A	0	NME	0	0.024	0.002	3.410	-0.585	-0.088	0.022	-0.106	-0.413	0.000

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