FMO DATABASE

FMODB ID: K3RQ3

Calculation Name: 4U7U-J-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U7U

Chain ID: J

ChEMBL ID:

UniProt ID: Q46898

Base Structure: X-ray

Registration Date: 2021-09-07

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	356
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5151862.041126
FMO2-HF: Nuclear repulsion	5013319.063983
FMO2-HF: Total energy	-138542.977142
FMO2-MP2: Total energy	-138941.700684

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(J:1:MET )

Summations of interaction energy for fragment #1(J: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.
-7.349	-3.152	3.95	-2.3	-5.846	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / 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	J	3	ASN	0	0.020	0.008	3.805	-0.491	1.171	-0.013	-0.748	-0.901	0.004
4	J	4	PHE	0	0.012	0.004	5.976	0.438	0.438	0.000	0.000	0.000	0.000
5	J	5	ILE	0	0.012	0.016	8.118	0.151	0.151	0.000	0.000	0.000	0.000
6	J	6	ASN	0	-0.017	0.003	9.983	-0.131	-0.131	0.000	0.000	0.000	0.000
7	J	7	ILE	0	0.018	0.003	13.180	0.046	0.046	0.000	0.000	0.000	0.000
8	J	8	HIS	0	0.029	0.023	15.424	-0.051	-0.051	0.000	0.000	0.000	0.000
9	J	9	VAL	0	0.007	0.000	19.080	0.010	0.010	0.000	0.000	0.000	0.000
10	J	10	LEU	0	-0.018	0.001	22.189	-0.012	-0.012	0.000	0.000	0.000	0.000
11	J	11	ILE	0	0.001	-0.001	25.635	0.003	0.003	0.000	0.000	0.000	0.000
12	J	12	SER	0	0.007	0.012	28.296	-0.006	-0.006	0.000	0.000	0.000	0.000
13	J	13	HIS	0	-0.061	-0.031	31.037	0.002	0.002	0.000	0.000	0.000	0.000
14	J	14	SER	0	0.043	0.017	34.599	-0.002	-0.002	0.000	0.000	0.000	0.000
15	J	15	PRO	0	0.009	-0.008	38.224	0.001	0.001	0.000	0.000	0.000	0.000
16	J	16	SER	0	0.005	0.002	37.737	0.001	0.001	0.000	0.000	0.000	0.000
17	J	17	CYS	0	0.034	0.008	39.155	-0.001	-0.001	0.000	0.000	0.000	0.000
18	J	18	LEU	0	0.004	0.020	33.163	0.000	0.000	0.000	0.000	0.000	0.000
19	J	19	ASN	0	-0.083	-0.077	34.476	0.001	0.001	0.000	0.000	0.000	0.000
20	J	20	ARG	1	0.954	0.975	36.622	-0.033	-0.033	0.000	0.000	0.000	0.000
21	J	21	ASP	-1	-0.881	-0.929	39.300	0.025	0.025	0.000	0.000	0.000	0.000
22	J	22	ASP	-1	-0.927	-0.965	40.999	0.022	0.022	0.000	0.000	0.000	0.000
23	J	23	MET	0	-0.005	-0.009	43.968	-0.001	-0.001	0.000	0.000	0.000	0.000
24	J	24	ASN	0	-0.068	-0.029	44.160	0.001	0.001	0.000	0.000	0.000	0.000
25	J	25	MET	0	0.046	0.039	43.715	0.000	0.000	0.000	0.000	0.000	0.000
26	J	26	GLN	0	-0.002	0.003	37.943	0.000	0.000	0.000	0.000	0.000	0.000
27	J	27	LYS	1	0.896	0.956	34.782	-0.035	-0.035	0.000	0.000	0.000	0.000
28	J	28	ASP	-1	-0.764	-0.865	36.979	0.022	0.022	0.000	0.000	0.000	0.000
29	J	29	ALA	0	-0.031	-0.023	33.399	0.001	0.001	0.000	0.000	0.000	0.000
30	J	30	ILE	0	0.020	0.027	35.383	0.000	0.000	0.000	0.000	0.000	0.000
31	J	31	PHE	0	0.020	0.011	27.946	-0.001	-0.001	0.000	0.000	0.000	0.000
32	J	32	GLY	0	0.073	0.037	33.252	0.001	0.001	0.000	0.000	0.000	0.000
33	J	33	GLY	0	-0.059	-0.024	34.458	0.000	0.000	0.000	0.000	0.000	0.000
34	J	34	LYS	1	0.890	0.944	36.707	-0.011	-0.011	0.000	0.000	0.000	0.000
35	J	35	ARG	1	0.933	0.955	36.586	-0.021	-0.021	0.000	0.000	0.000	0.000
36	J	36	ARG	1	0.761	0.855	31.468	-0.024	-0.024	0.000	0.000	0.000	0.000
37	J	37	VAL	0	0.043	0.044	35.108	-0.001	-0.001	0.000	0.000	0.000	0.000
38	J	38	ARG	1	0.821	0.891	31.183	-0.027	-0.027	0.000	0.000	0.000	0.000
39	J	39	ILE	0	-0.008	-0.001	30.312	0.000	0.000	0.000	0.000	0.000	0.000
40	J	40	SER	0	-0.082	-0.029	29.762	0.003	0.003	0.000	0.000	0.000	0.000
41	J	41	SER	0	0.025	-0.050	24.866	0.005	0.005	0.000	0.000	0.000	0.000
42	J	42	GLN	0	0.014	-0.009	26.999	0.004	0.004	0.000	0.000	0.000	0.000
43	J	43	SER	0	-0.056	-0.019	29.061	0.005	0.005	0.000	0.000	0.000	0.000
44	J	44	LEU	0	0.091	0.039	24.682	0.002	0.002	0.000	0.000	0.000	0.000
45	J	45	LYS	1	0.921	0.963	22.384	-0.082	-0.082	0.000	0.000	0.000	0.000
46	J	46	ARG	1	0.915	0.954	25.827	-0.052	-0.052	0.000	0.000	0.000	0.000
47	J	47	ALA	0	-0.027	-0.014	28.180	0.001	0.001	0.000	0.000	0.000	0.000
48	J	48	MET	0	0.033	0.030	22.383	0.005	0.005	0.000	0.000	0.000	0.000
49	J	49	ARG	1	0.857	0.944	25.070	-0.098	-0.098	0.000	0.000	0.000	0.000
50	J	50	LYS	1	0.857	0.923	26.177	-0.069	-0.069	0.000	0.000	0.000	0.000
51	J	51	SER	0	0.016	0.019	26.566	-0.003	-0.003	0.000	0.000	0.000	0.000
52	J	52	GLY	0	0.052	0.011	28.913	0.002	0.002	0.000	0.000	0.000	0.000
53	J	53	TYR	0	0.012	0.000	20.885	0.000	0.000	0.000	0.000	0.000	0.000
54	J	54	TYR	0	0.028	-0.035	21.834	0.010	0.010	0.000	0.000	0.000	0.000
55	J	55	ALA	0	-0.029	-0.017	24.695	0.007	0.007	0.000	0.000	0.000	0.000
56	J	56	GLN	0	0.020	0.006	25.591	0.004	0.004	0.000	0.000	0.000	0.000
57	J	57	ASN	0	-0.038	-0.011	21.259	0.007	0.007	0.000	0.000	0.000	0.000
58	J	58	ILE	0	-0.055	-0.018	19.010	0.018	0.018	0.000	0.000	0.000	0.000
59	J	59	GLY	0	-0.045	-0.030	22.131	0.005	0.005	0.000	0.000	0.000	0.000
60	J	60	GLU	-1	-0.951	-0.974	24.988	0.088	0.088	0.000	0.000	0.000	0.000
61	J	61	SER	0	-0.003	0.015	19.076	0.002	0.002	0.000	0.000	0.000	0.000
62	J	62	SER	0	0.038	0.005	19.305	-0.003	-0.003	0.000	0.000	0.000	0.000
63	J	63	LEU	0	-0.036	-0.022	15.108	-0.006	-0.006	0.000	0.000	0.000	0.000
64	J	64	ARG	1	0.905	0.974	19.858	-0.109	-0.109	0.000	0.000	0.000	0.000
65	J	65	THR	0	-0.008	0.014	22.871	-0.010	-0.010	0.000	0.000	0.000	0.000
66	J	66	ILE	0	0.010	0.012	22.332	0.013	0.013	0.000	0.000	0.000	0.000
67	J	67	HIS	0	0.006	-0.002	23.900	-0.023	-0.023	0.000	0.000	0.000	0.000
68	J	68	LEU	0	0.065	0.016	25.973	0.005	0.005	0.000	0.000	0.000	0.000
69	J	69	ALA	0	0.003	0.015	28.192	0.000	0.000	0.000	0.000	0.000	0.000
70	J	70	GLN	0	-0.007	-0.019	23.409	0.008	0.008	0.000	0.000	0.000	0.000
71	J	71	LEU	0	0.028	0.013	21.793	0.009	0.009	0.000	0.000	0.000	0.000
72	J	72	ARG	1	0.902	0.971	25.310	-0.089	-0.089	0.000	0.000	0.000	0.000
73	J	73	ASP	-1	-0.803	-0.885	25.522	0.103	0.103	0.000	0.000	0.000	0.000
74	J	74	VAL	0	0.048	0.032	21.072	-0.009	-0.009	0.000	0.000	0.000	0.000
75	J	75	LEU	0	0.016	0.001	24.258	-0.006	-0.006	0.000	0.000	0.000	0.000
76	J	76	ARG	1	0.861	0.931	26.529	-0.082	-0.082	0.000	0.000	0.000	0.000
77	J	77	GLN	0	-0.002	-0.009	26.446	-0.005	-0.005	0.000	0.000	0.000	0.000
78	J	78	LYS	1	0.906	0.969	19.954	-0.146	-0.146	0.000	0.000	0.000	0.000
79	J	79	LEU	0	-0.015	-0.008	26.109	-0.007	-0.007	0.000	0.000	0.000	0.000
80	J	80	GLY	0	0.035	0.026	29.641	-0.006	-0.006	0.000	0.000	0.000	0.000
81	J	81	GLU	-1	-0.863	-0.912	28.202	0.055	0.055	0.000	0.000	0.000	0.000
82	J	82	ARG	1	0.757	0.856	27.727	-0.060	-0.060	0.000	0.000	0.000	0.000
83	J	83	PHE	0	-0.004	-0.001	32.454	-0.002	-0.002	0.000	0.000	0.000	0.000
84	J	84	ASP	-1	-0.858	-0.919	35.096	0.039	0.039	0.000	0.000	0.000	0.000
85	J	85	GLN	0	0.010	-0.024	33.814	0.003	0.003	0.000	0.000	0.000	0.000
86	J	86	LYS	1	0.890	0.947	36.039	-0.034	-0.034	0.000	0.000	0.000	0.000
87	J	87	ILE	0	0.012	0.018	35.616	0.001	0.001	0.000	0.000	0.000	0.000
88	J	88	ILE	0	0.040	0.019	31.565	0.002	0.002	0.000	0.000	0.000	0.000
89	J	89	ASP	-1	-0.855	-0.934	34.206	0.067	0.067	0.000	0.000	0.000	0.000
90	J	90	LYS	1	0.893	0.958	35.754	-0.038	-0.038	0.000	0.000	0.000	0.000
91	J	91	THR	0	0.025	-0.014	34.664	-0.001	-0.001	0.000	0.000	0.000	0.000
92	J	92	LEU	0	0.002	-0.004	30.081	0.001	0.001	0.000	0.000	0.000	0.000
93	J	93	ALA	0	0.018	0.048	33.871	0.002	0.002	0.000	0.000	0.000	0.000
94	J	94	LEU	0	-0.044	-0.006	36.769	-0.001	-0.001	0.000	0.000	0.000	0.000
95	J	95	LEU	0	-0.045	-0.017	32.180	0.000	0.000	0.000	0.000	0.000	0.000
96	J	96	SER	0	-0.068	-0.071	32.953	0.001	0.001	0.000	0.000	0.000	0.000
97	J	97	GLY	0	-0.048	-0.014	34.815	-0.001	-0.001	0.000	0.000	0.000	0.000
98	J	98	NME	0	-0.007	0.000	38.126	0.001	0.001	0.000	0.000	0.000	0.000
99	J	106	ACE	0	-0.017	-0.082	26.958	-0.002	-0.002	0.000	0.000	0.000	0.000
100	J	107	SER	0	-0.097	-0.035	24.417	-0.003	-0.003	0.000	0.000	0.000	0.000
101	J	108	ALA	0	0.022	0.026	20.256	0.011	0.011	0.000	0.000	0.000	0.000
102	J	109	ASP	-1	-0.923	-0.964	17.006	0.293	0.293	0.000	0.000	0.000	0.000
103	J	110	ALA	0	-0.006	0.008	16.138	0.001	0.001	0.000	0.000	0.000	0.000
104	J	111	VAL	0	-0.031	-0.031	18.109	-0.015	-0.015	0.000	0.000	0.000	0.000
105	J	112	THR	0	-0.011	0.013	18.797	0.006	0.006	0.000	0.000	0.000	0.000
106	J	113	PRO	0	0.085	0.033	18.331	-0.022	-0.022	0.000	0.000	0.000	0.000
107	J	114	TRP	0	0.090	0.035	21.319	-0.020	-0.020	0.000	0.000	0.000	0.000
108	J	115	VAL	0	-0.018	0.000	23.174	-0.011	-0.011	0.000	0.000	0.000	0.000
109	J	116	VAL	0	0.002	-0.006	22.985	-0.011	-0.011	0.000	0.000	0.000	0.000
110	J	117	GLY	0	0.034	0.016	25.422	-0.010	-0.010	0.000	0.000	0.000	0.000
111	J	118	GLU	-1	-0.742	-0.819	27.301	0.059	0.059	0.000	0.000	0.000	0.000
112	J	119	ILE	0	-0.024	-0.013	28.024	-0.006	-0.006	0.000	0.000	0.000	0.000
113	J	120	ALA	0	0.012	0.010	29.463	-0.006	-0.006	0.000	0.000	0.000	0.000
114	J	121	TRP	0	0.048	0.025	31.264	-0.005	-0.005	0.000	0.000	0.000	0.000
115	J	122	PHE	0	0.011	-0.015	32.795	-0.005	-0.005	0.000	0.000	0.000	0.000
116	J	123	CYS	0	-0.050	-0.016	33.227	-0.003	-0.003	0.000	0.000	0.000	0.000
117	J	124	GLU	-1	-0.937	-0.963	35.437	0.034	0.034	0.000	0.000	0.000	0.000
118	J	125	GLN	0	-0.046	-0.025	37.343	-0.005	-0.005	0.000	0.000	0.000	0.000
119	J	126	VAL	0	-0.029	-0.015	38.604	-0.003	-0.003	0.000	0.000	0.000	0.000
120	J	127	ALA	0	0.008	0.001	39.727	-0.002	-0.002	0.000	0.000	0.000	0.000
121	J	128	LYS	1	0.906	0.956	41.378	-0.031	-0.031	0.000	0.000	0.000	0.000
122	J	129	ALA	0	0.029	0.010	43.349	-0.002	-0.002	0.000	0.000	0.000	0.000
123	J	130	GLU	-1	-0.892	-0.922	43.247	0.034	0.034	0.000	0.000	0.000	0.000
124	J	131	ALA	0	-0.029	-0.016	45.723	-0.002	-0.002	0.000	0.000	0.000	0.000
125	J	132	ASP	-1	-0.937	-0.955	47.578	0.023	0.023	0.000	0.000	0.000	0.000
126	J	133	ASN	0	-0.091	-0.055	49.451	0.000	0.000	0.000	0.000	0.000	0.000
127	J	134	LEU	0	-0.016	0.010	46.814	-0.001	-0.001	0.000	0.000	0.000	0.000
128	J	135	ASP	-1	-0.836	-0.935	48.624	0.030	0.030	0.000	0.000	0.000	0.000
129	J	136	ASP	-1	-0.764	-0.897	45.716	0.037	0.037	0.000	0.000	0.000	0.000
130	J	137	LYS	1	0.824	0.909	46.265	-0.030	-0.030	0.000	0.000	0.000	0.000
131	J	138	LYS	1	0.932	0.960	47.953	-0.026	-0.026	0.000	0.000	0.000	0.000
132	J	139	LEU	0	0.059	0.038	41.964	0.000	0.000	0.000	0.000	0.000	0.000
133	J	140	LEU	0	0.013	-0.006	42.293	0.001	0.001	0.000	0.000	0.000	0.000
134	J	141	LYS	1	0.867	0.949	44.168	-0.029	-0.029	0.000	0.000	0.000	0.000
135	J	142	VAL	0	-0.062	-0.038	44.004	-0.001	-0.001	0.000	0.000	0.000	0.000
136	J	143	LEU	0	0.042	0.035	39.080	0.000	0.000	0.000	0.000	0.000	0.000
137	J	144	LYS	1	0.946	0.979	40.281	-0.042	-0.042	0.000	0.000	0.000	0.000
138	J	145	GLU	-1	-0.909	-0.970	39.928	0.046	0.046	0.000	0.000	0.000	0.000
139	J	146	ASP	-1	-0.817	-0.913	36.398	0.050	0.050	0.000	0.000	0.000	0.000
140	J	147	ILE	0	-0.010	0.001	35.292	0.005	0.005	0.000	0.000	0.000	0.000
141	J	148	ALA	0	-0.050	-0.029	35.343	0.004	0.004	0.000	0.000	0.000	0.000
142	J	149	ALA	0	0.025	0.014	33.760	0.004	0.004	0.000	0.000	0.000	0.000
143	J	150	ILE	0	0.000	0.004	29.584	0.006	0.006	0.000	0.000	0.000	0.000
144	J	151	ARG	1	0.884	0.933	30.458	-0.057	-0.057	0.000	0.000	0.000	0.000
145	J	152	VAL	0	-0.034	-0.005	30.871	0.004	0.004	0.000	0.000	0.000	0.000
146	J	153	ASN	0	-0.016	-0.013	27.401	0.007	0.007	0.000	0.000	0.000	0.000
147	J	154	LEU	0	-0.028	-0.006	26.311	0.010	0.010	0.000	0.000	0.000	0.000
148	J	155	GLN	0	-0.038	-0.026	26.564	0.013	0.013	0.000	0.000	0.000	0.000
149	J	156	GLN	0	-0.040	-0.019	25.543	0.003	0.003	0.000	0.000	0.000	0.000
150	J	157	GLY	0	0.050	0.010	21.976	0.000	0.000	0.000	0.000	0.000	0.000
151	J	158	VAL	0	0.037	0.009	17.895	0.005	0.005	0.000	0.000	0.000	0.000
152	J	159	ASP	-1	-0.762	-0.816	19.595	0.116	0.116	0.000	0.000	0.000	0.000
153	J	160	ILE	0	-0.025	-0.011	21.556	-0.003	-0.003	0.000	0.000	0.000	0.000
154	J	161	ALA	0	0.007	0.018	16.666	-0.005	-0.005	0.000	0.000	0.000	0.000
155	J	162	LEU	0	0.007	0.008	16.124	0.001	0.001	0.000	0.000	0.000	0.000
156	J	163	SER	0	-0.081	-0.091	18.118	-0.015	-0.015	0.000	0.000	0.000	0.000
157	J	164	GLY	0	0.111	0.068	21.350	-0.015	-0.015	0.000	0.000	0.000	0.000
158	J	165	ARG	1	0.920	0.974	22.567	-0.058	-0.058	0.000	0.000	0.000	0.000
159	J	166	MET	0	-0.020	-0.022	25.965	-0.003	-0.003	0.000	0.000	0.000	0.000
160	J	167	ALA	0	-0.022	-0.021	28.975	-0.002	-0.002	0.000	0.000	0.000	0.000
161	J	168	THR	0	-0.027	-0.012	31.589	-0.005	-0.005	0.000	0.000	0.000	0.000
162	J	169	SER	0	-0.010	-0.006	29.743	0.002	0.002	0.000	0.000	0.000	0.000
163	J	170	GLY	0	0.072	0.026	31.682	0.002	0.002	0.000	0.000	0.000	0.000
164	J	171	MET	0	-0.096	-0.026	26.115	0.000	0.000	0.000	0.000	0.000	0.000
165	J	172	MET	0	-0.007	0.002	31.008	-0.005	-0.005	0.000	0.000	0.000	0.000
166	J	173	THR	0	-0.095	-0.093	28.734	-0.003	-0.003	0.000	0.000	0.000	0.000
167	J	174	GLU	-1	-0.847	-0.926	27.237	0.030	0.030	0.000	0.000	0.000	0.000
168	J	175	LEU	0	-0.013	-0.013	22.772	0.000	0.000	0.000	0.000	0.000	0.000
169	J	176	GLY	0	0.061	0.029	24.312	0.011	0.011	0.000	0.000	0.000	0.000
170	J	177	LYS	1	0.770	0.874	25.991	-0.032	-0.032	0.000	0.000	0.000	0.000
171	J	178	VAL	0	-0.019	-0.004	20.795	-0.002	-0.002	0.000	0.000	0.000	0.000
172	J	179	ASP	-1	-0.882	-0.937	19.645	0.050	0.050	0.000	0.000	0.000	0.000
173	J	180	GLY	0	-0.062	-0.031	19.438	0.015	0.015	0.000	0.000	0.000	0.000
174	J	181	ALA	0	0.033	0.026	13.904	-0.010	-0.010	0.000	0.000	0.000	0.000
175	J	182	MET	0	-0.066	-0.024	14.866	-0.007	-0.007	0.000	0.000	0.000	0.000
176	J	183	SER	0	-0.012	0.004	16.901	-0.017	-0.017	0.000	0.000	0.000	0.000
177	J	184	ILE	0	0.017	-0.003	18.986	0.006	0.006	0.000	0.000	0.000	0.000
178	J	185	ALA	0	0.043	0.080	21.746	-0.011	-0.011	0.000	0.000	0.000	0.000
179	J	186	HIS	0	0.008	-0.019	23.735	0.005	0.005	0.000	0.000	0.000	0.000
180	J	187	ALA	0	0.015	0.024	26.505	0.000	0.000	0.000	0.000	0.000	0.000
181	J	188	ILE	0	0.030	0.004	27.822	-0.004	-0.004	0.000	0.000	0.000	0.000
182	J	189	THR	0	0.031	0.013	29.425	0.004	0.004	0.000	0.000	0.000	0.000
183	J	190	THR	0	-0.051	-0.049	28.642	-0.005	-0.005	0.000	0.000	0.000	0.000
184	J	191	HIS	0	0.051	0.020	31.098	-0.001	-0.001	0.000	0.000	0.000	0.000
185	J	192	GLN	0	0.010	-0.002	34.850	0.000	0.000	0.000	0.000	0.000	0.000
186	J	193	VAL	0	-0.048	-0.027	37.011	0.001	0.001	0.000	0.000	0.000	0.000
187	J	194	ASP	-1	-0.903	-0.935	39.585	0.018	0.018	0.000	0.000	0.000	0.000
188	J	195	SER	0	-0.062	-0.045	42.287	0.002	0.002	0.000	0.000	0.000	0.000
189	J	196	ASP	-1	-0.901	-0.928	43.775	0.022	0.022	0.000	0.000	0.000	0.000
190	J	197	ILE	0	-0.025	-0.039	46.129	0.001	0.001	0.000	0.000	0.000	0.000
191	J	198	ASP	-1	-0.940	-0.963	48.436	0.023	0.023	0.000	0.000	0.000	0.000
192	J	199	TRP	0	-0.019	-0.010	50.174	-0.001	-0.001	0.000	0.000	0.000	0.000
193	J	200	PHE	0	0.006	0.012	50.650	0.000	0.000	0.000	0.000	0.000	0.000
194	J	201	THR	0	0.000	-0.021	54.676	-0.001	-0.001	0.000	0.000	0.000	0.000
195	J	202	ALA	0	-0.013	-0.017	56.781	0.001	0.001	0.000	0.000	0.000	0.000
196	J	203	VAL	0	-0.006	0.006	58.713	-0.001	-0.001	0.000	0.000	0.000	0.000
197	J	204	ASP	-1	-0.851	-0.924	61.417	0.017	0.017	0.000	0.000	0.000	0.000
198	J	205	ASP	-1	-0.900	-0.951	62.707	0.018	0.018	0.000	0.000	0.000	0.000
199	J	206	LEU	0	-0.094	-0.046	65.323	0.000	0.000	0.000	0.000	0.000	0.000
200	J	207	GLN	0	-0.090	-0.061	67.732	-0.001	-0.001	0.000	0.000	0.000	0.000
201	J	208	GLU	-1	-0.909	-0.944	66.052	0.016	0.016	0.000	0.000	0.000	0.000
202	J	209	GLN	0	-0.028	-0.017	67.768	0.000	0.000	0.000	0.000	0.000	0.000
203	J	210	GLY	0	0.006	0.021	68.739	0.000	0.000	0.000	0.000	0.000	0.000
204	J	211	SER	0	-0.101	-0.061	67.543	0.000	0.000	0.000	0.000	0.000	0.000
205	J	212	ALA	0	0.037	0.025	62.772	0.000	0.000	0.000	0.000	0.000	0.000
206	J	213	HIS	0	-0.011	-0.004	58.321	-0.001	-0.001	0.000	0.000	0.000	0.000
207	J	214	LEU	0	-0.006	-0.010	57.420	0.001	0.001	0.000	0.000	0.000	0.000
208	J	215	GLY	0	-0.031	0.000	54.608	0.000	0.000	0.000	0.000	0.000	0.000
209	J	216	THR	0	0.008	0.005	51.237	0.000	0.000	0.000	0.000	0.000	0.000
210	J	217	GLN	0	-0.087	-0.045	44.741	0.001	0.001	0.000	0.000	0.000	0.000
211	J	218	GLU	-1	-0.839	-0.921	43.480	0.023	0.023	0.000	0.000	0.000	0.000
212	J	219	PHE	0	-0.060	-0.040	42.255	0.002	0.002	0.000	0.000	0.000	0.000
213	J	220	SER	0	0.072	0.027	39.391	-0.001	-0.001	0.000	0.000	0.000	0.000
214	J	221	SER	0	0.001	0.007	38.053	0.002	0.002	0.000	0.000	0.000	0.000
215	J	222	GLY	0	-0.006	-0.010	35.329	-0.002	-0.002	0.000	0.000	0.000	0.000
216	J	223	VAL	0	-0.003	0.003	29.784	0.004	0.004	0.000	0.000	0.000	0.000
217	J	224	PHE	0	-0.005	-0.002	28.838	-0.003	-0.003	0.000	0.000	0.000	0.000
218	J	225	TYR	0	-0.020	-0.002	20.124	0.000	0.000	0.000	0.000	0.000	0.000
219	J	226	ARG	1	0.819	0.894	23.350	-0.087	-0.087	0.000	0.000	0.000	0.000
220	J	227	TYR	0	0.014	-0.009	15.520	-0.004	-0.004	0.000	0.000	0.000	0.000
221	J	228	ALA	0	-0.008	-0.010	17.989	-0.010	-0.010	0.000	0.000	0.000	0.000
222	J	229	ASN	0	-0.035	-0.007	13.817	0.017	0.017	0.000	0.000	0.000	0.000
223	J	230	ILE	0	0.035	0.009	11.352	-0.007	-0.007	0.000	0.000	0.000	0.000
224	J	231	ASN	0	0.042	0.029	10.627	-0.011	-0.011	0.000	0.000	0.000	0.000
225	J	232	LEU	0	0.034	0.013	5.407	0.065	0.065	0.000	0.000	0.000	0.000
226	J	233	ALA	0	0.055	0.034	7.682	0.152	0.152	0.000	0.000	0.000	0.000
227	J	234	GLN	0	0.025	0.019	8.833	0.042	0.042	0.000	0.000	0.000	0.000
228	J	235	LEU	0	-0.012	0.000	11.107	0.001	0.001	0.000	0.000	0.000	0.000
229	J	236	GLN	0	-0.066	-0.049	6.757	0.097	0.097	0.000	0.000	0.000	0.000
230	J	237	GLU	-1	-0.942	-0.957	11.436	0.162	0.162	0.000	0.000	0.000	0.000
231	J	238	ASN	0	-0.102	-0.086	13.719	-0.058	-0.058	0.000	0.000	0.000	0.000
232	J	239	LEU	0	-0.014	-0.019	14.511	-0.036	-0.036	0.000	0.000	0.000	0.000
233	J	240	GLY	0	-0.054	-0.012	16.556	-0.007	-0.007	0.000	0.000	0.000	0.000
234	J	241	GLY	0	-0.009	-0.001	12.703	-0.006	-0.006	0.000	0.000	0.000	0.000
235	J	242	ALA	0	-0.014	0.012	12.091	0.074	0.074	0.000	0.000	0.000	0.000
236	J	243	SER	0	0.048	0.022	8.051	0.165	0.165	0.000	0.000	0.000	0.000
237	J	244	ARG	1	0.888	0.902	2.651	-3.964	-2.317	3.887	-1.228	-4.306	-0.002
238	J	245	GLU	-1	-0.839	-0.924	6.073	0.076	0.076	0.000	0.000	0.000	0.000
239	J	246	GLN	0	0.031	0.016	8.232	-0.022	-0.022	0.000	0.000	0.000	0.000
240	J	247	ALA	0	0.012	0.006	8.763	-0.085	-0.085	0.000	0.000	0.000	0.000
241	J	248	LEU	0	-0.010	0.001	5.772	-0.079	-0.079	0.000	0.000	0.000	0.000
242	J	249	GLU	-1	-0.905	-0.950	10.056	0.156	0.156	0.000	0.000	0.000	0.000
243	J	250	ILE	0	-0.026	-0.021	13.384	-0.040	-0.040	0.000	0.000	0.000	0.000
244	J	251	ALA	0	-0.001	-0.007	11.486	-0.037	-0.037	0.000	0.000	0.000	0.000
245	J	252	THR	0	0.002	0.001	13.296	-0.032	-0.032	0.000	0.000	0.000	0.000
246	J	253	HIS	0	0.007	0.006	15.188	-0.031	-0.031	0.000	0.000	0.000	0.000
247	J	254	VAL	0	0.022	0.000	16.336	-0.022	-0.022	0.000	0.000	0.000	0.000
248	J	255	VAL	0	-0.006	-0.004	14.675	-0.019	-0.019	0.000	0.000	0.000	0.000
249	J	256	HIS	0	0.025	0.009	17.654	-0.011	-0.011	0.000	0.000	0.000	0.000
250	J	257	MET	0	-0.019	0.002	20.684	-0.017	-0.017	0.000	0.000	0.000	0.000
251	J	258	LEU	0	-0.019	0.005	19.595	-0.014	-0.014	0.000	0.000	0.000	0.000
252	J	259	ALA	0	-0.001	-0.005	21.633	-0.009	-0.009	0.000	0.000	0.000	0.000
253	J	260	THR	0	-0.056	-0.030	23.313	-0.010	-0.010	0.000	0.000	0.000	0.000
254	J	261	GLU	-1	-0.926	-0.955	25.595	0.082	0.082	0.000	0.000	0.000	0.000
255	J	262	VAL	0	-0.020	-0.001	27.543	-0.001	-0.001	0.000	0.000	0.000	0.000
256	J	263	PRO	0	-0.038	-0.017	29.928	-0.001	-0.001	0.000	0.000	0.000	0.000
257	J	264	GLY	0	0.058	0.022	32.418	-0.001	-0.001	0.000	0.000	0.000	0.000
258	J	265	ALA	0	-0.051	-0.027	35.735	-0.003	-0.003	0.000	0.000	0.000	0.000
259	J	266	LYS	1	0.956	0.966	38.195	-0.030	-0.030	0.000	0.000	0.000	0.000
260	J	267	GLN	0	0.074	0.055	35.503	-0.003	-0.003	0.000	0.000	0.000	0.000
261	J	268	ARG	1	0.905	0.947	39.457	-0.042	-0.042	0.000	0.000	0.000	0.000
262	J	269	THR	0	0.008	-0.004	42.740	0.000	0.000	0.000	0.000	0.000	0.000
263	J	270	TYR	0	-0.010	0.009	41.305	-0.001	-0.001	0.000	0.000	0.000	0.000
264	J	271	ALA	0	-0.030	-0.003	39.419	0.001	0.001	0.000	0.000	0.000	0.000
265	J	272	ALA	0	0.036	0.036	35.983	0.000	0.000	0.000	0.000	0.000	0.000
266	J	273	PHE	0	-0.053	-0.039	34.401	0.003	0.003	0.000	0.000	0.000	0.000
267	J	274	ASN	0	0.035	0.013	32.280	-0.001	-0.001	0.000	0.000	0.000	0.000
268	J	275	PRO	0	0.043	0.026	28.500	0.003	0.003	0.000	0.000	0.000	0.000
269	J	276	ALA	0	-0.013	-0.020	24.880	-0.004	-0.004	0.000	0.000	0.000	0.000
270	J	277	ASP	-1	-0.871	-0.939	26.869	0.067	0.067	0.000	0.000	0.000	0.000
271	J	278	MET	0	-0.059	-0.017	21.300	0.003	0.003	0.000	0.000	0.000	0.000
272	J	279	VAL	0	0.004	-0.003	18.262	0.000	0.000	0.000	0.000	0.000	0.000
273	J	280	MET	0	-0.001	0.011	15.322	-0.002	-0.002	0.000	0.000	0.000	0.000
274	J	281	VAL	0	-0.026	-0.007	11.246	-0.012	-0.012	0.000	0.000	0.000	0.000
275	J	282	ASN	0	0.025	-0.005	11.232	-0.064	-0.064	0.000	0.000	0.000	0.000
276	J	283	PHE	0	-0.015	-0.002	5.880	-0.024	-0.024	0.000	0.000	0.000	0.000
277	J	284	SER	0	-0.041	-0.061	7.951	-0.031	-0.031	0.000	0.000	0.000	0.000
278	J	285	ASP	-1	-0.811	-0.907	6.610	-1.829	-1.829	0.000	0.000	0.000	0.000
279	J	286	MET	0	-0.017	-0.004	9.039	-0.003	-0.003	0.000	0.000	0.000	0.000
280	J	287	PRO	0	-0.070	0.012	12.660	0.079	0.079	0.000	0.000	0.000	0.000
281	J	288	LEU	0	0.060	0.015	14.026	-0.010	-0.010	0.000	0.000	0.000	0.000
282	J	289	SER	0	-0.008	0.009	16.912	0.029	0.029	0.000	0.000	0.000	0.000
283	J	290	MET	0	0.001	-0.017	18.134	-0.008	-0.008	0.000	0.000	0.000	0.000
284	J	291	ALA	0	0.054	0.017	21.368	-0.003	-0.003	0.000	0.000	0.000	0.000
285	J	292	ASN	0	0.017	0.002	24.340	0.000	0.000	0.000	0.000	0.000	0.000
286	J	293	ALA	0	-0.036	-0.005	24.539	-0.004	-0.004	0.000	0.000	0.000	0.000
287	J	294	PHE	0	-0.034	-0.022	25.160	-0.002	-0.002	0.000	0.000	0.000	0.000
288	J	295	GLU	-1	-0.918	-0.922	29.038	0.000	0.000	0.000	0.000	0.000	0.000
289	J	296	LYS	1	0.927	0.955	30.707	-0.013	-0.013	0.000	0.000	0.000	0.000
290	J	297	ALA	0	-0.041	-0.015	32.683	0.003	0.003	0.000	0.000	0.000	0.000
291	J	298	VAL	0	0.026	0.011	31.395	-0.002	-0.002	0.000	0.000	0.000	0.000
292	J	299	LYS	1	0.909	0.950	34.278	-0.016	-0.016	0.000	0.000	0.000	0.000
293	J	300	ALA	0	0.014	0.006	36.900	0.002	0.002	0.000	0.000	0.000	0.000
294	J	301	LYS	1	0.933	0.957	36.540	-0.026	-0.026	0.000	0.000	0.000	0.000
295	J	302	ASP	-1	-0.865	-0.907	37.897	0.027	0.027	0.000	0.000	0.000	0.000
296	J	303	GLY	0	0.019	0.014	37.453	0.003	0.003	0.000	0.000	0.000	0.000
297	J	304	PHE	0	0.046	-0.008	34.481	-0.001	-0.001	0.000	0.000	0.000	0.000
298	J	305	LEU	0	0.001	0.022	29.767	0.001	0.001	0.000	0.000	0.000	0.000
299	J	306	GLN	0	0.086	0.036	30.865	0.002	0.002	0.000	0.000	0.000	0.000
300	J	307	PRO	0	0.003	0.008	31.022	0.002	0.002	0.000	0.000	0.000	0.000
301	J	308	SER	0	-0.017	0.008	29.176	-0.001	-0.001	0.000	0.000	0.000	0.000
302	J	309	ILE	0	0.065	0.021	25.896	0.003	0.003	0.000	0.000	0.000	0.000
303	J	310	GLN	0	-0.010	0.016	26.306	0.004	0.004	0.000	0.000	0.000	0.000
304	J	311	ALA	0	-0.032	-0.021	27.348	0.000	0.000	0.000	0.000	0.000	0.000
305	J	312	PHE	0	-0.042	-0.021	19.139	-0.002	-0.002	0.000	0.000	0.000	0.000
306	J	313	ASN	0	0.100	0.041	22.571	0.014	0.014	0.000	0.000	0.000	0.000
307	J	314	GLN	0	0.059	0.016	22.887	0.000	0.000	0.000	0.000	0.000	0.000
308	J	315	TYR	0	-0.040	-0.013	21.559	-0.013	-0.013	0.000	0.000	0.000	0.000
309	J	316	TRP	0	0.032	0.005	13.853	-0.009	-0.009	0.000	0.000	0.000	0.000
310	J	317	ASP	-1	-0.813	-0.928	19.839	0.070	0.070	0.000	0.000	0.000	0.000
311	J	318	ARG	1	0.859	0.947	21.528	-0.017	-0.017	0.000	0.000	0.000	0.000
312	J	319	VAL	0	-0.028	-0.025	19.616	-0.012	-0.012	0.000	0.000	0.000	0.000
313	J	320	ALA	0	0.025	0.030	15.835	-0.014	-0.014	0.000	0.000	0.000	0.000
314	J	321	ASN	0	0.008	-0.005	14.917	-0.027	-0.027	0.000	0.000	0.000	0.000
315	J	322	GLY	0	0.038	0.027	15.763	-0.029	-0.029	0.000	0.000	0.000	0.000
316	J	323	TYR	0	-0.085	-0.048	17.187	-0.023	-0.023	0.000	0.000	0.000	0.000
317	J	324	GLY	0	0.018	0.021	13.422	-0.021	-0.021	0.000	0.000	0.000	0.000
318	J	325	LEU	0	-0.067	-0.030	11.688	-0.012	-0.012	0.000	0.000	0.000	0.000
319	J	326	ASN	0	-0.071	-0.047	9.295	0.042	0.042	0.000	0.000	0.000	0.000
320	J	327	GLY	0	0.070	0.032	6.831	0.098	0.098	0.000	0.000	0.000	0.000
321	J	328	ALA	0	-0.012	0.014	6.762	-0.420	-0.420	0.000	0.000	0.000	0.000
322	J	329	ALA	0	0.018	-0.012	8.684	-0.059	-0.059	0.000	0.000	0.000	0.000
323	J	330	ALA	0	-0.001	0.010	12.126	-0.057	-0.057	0.000	0.000	0.000	0.000
324	J	331	GLN	0	-0.006	-0.029	14.834	-0.008	-0.008	0.000	0.000	0.000	0.000
325	J	332	PHE	0	-0.020	-0.008	18.311	-0.010	-0.010	0.000	0.000	0.000	0.000
326	J	333	SER	0	0.009	-0.016	20.926	0.000	0.000	0.000	0.000	0.000	0.000
327	J	334	LEU	0	-0.007	0.012	24.445	-0.003	-0.003	0.000	0.000	0.000	0.000
328	J	335	SER	0	-0.017	-0.009	28.012	-0.007	-0.007	0.000	0.000	0.000	0.000
329	J	336	ASP	-1	-0.900	-0.938	28.107	0.065	0.065	0.000	0.000	0.000	0.000
330	J	337	VAL	0	-0.096	-0.047	28.754	-0.007	-0.007	0.000	0.000	0.000	0.000
331	J	338	ASP	-1	-0.909	-0.964	28.402	0.050	0.050	0.000	0.000	0.000	0.000
332	J	339	PRO	0	-0.007	0.001	24.180	0.005	0.005	0.000	0.000	0.000	0.000
333	J	340	ILE	0	-0.024	0.002	19.427	-0.004	-0.004	0.000	0.000	0.000	0.000
334	J	341	THR	0	-0.028	-0.024	17.533	-0.004	-0.004	0.000	0.000	0.000	0.000
335	J	342	ALA	0	0.014	0.006	19.086	0.019	0.019	0.000	0.000	0.000	0.000
336	J	343	GLN	0	-0.062	-0.036	14.341	-0.011	-0.011	0.000	0.000	0.000	0.000
337	J	344	VAL	0	-0.026	0.004	14.293	0.070	0.070	0.000	0.000	0.000	0.000
338	J	345	LYS	1	0.946	0.982	14.686	-0.224	-0.224	0.000	0.000	0.000	0.000
339	J	346	GLN	0	0.037	0.016	16.630	0.009	0.009	0.000	0.000	0.000	0.000
340	J	347	MET	0	-0.058	-0.032	15.203	-0.005	-0.005	0.000	0.000	0.000	0.000
341	J	348	PRO	0	0.069	0.039	20.350	-0.006	-0.006	0.000	0.000	0.000	0.000
342	J	349	THR	0	-0.024	-0.012	22.165	-0.008	-0.008	0.000	0.000	0.000	0.000
343	J	350	LEU	0	0.075	0.044	19.717	0.013	0.013	0.000	0.000	0.000	0.000
344	J	351	GLU	-1	-0.846	-0.946	19.378	0.148	0.148	0.000	0.000	0.000	0.000
345	J	352	GLN	0	0.021	0.003	18.812	0.011	0.011	0.000	0.000	0.000	0.000
346	J	353	LEU	0	0.057	0.037	15.007	0.018	0.018	0.000	0.000	0.000	0.000
347	J	354	LYS	1	0.846	0.936	14.661	-0.109	-0.109	0.000	0.000	0.000	0.000
348	J	355	SER	0	-0.056	-0.028	14.228	0.022	0.022	0.000	0.000	0.000	0.000
349	J	356	TRP	0	-0.012	0.002	10.413	0.014	0.014	0.000	0.000	0.000	0.000
350	J	357	VAL	0	-0.019	-0.016	10.100	0.065	0.065	0.000	0.000	0.000	0.000
351	J	358	ARG	1	0.889	0.948	9.509	-0.134	-0.134	0.000	0.000	0.000	0.000
352	J	359	ASN	0	-0.010	-0.006	8.781	-0.004	-0.004	0.000	0.000	0.000	0.000
353	J	360	ASN	0	0.024	0.003	2.830	-2.152	-1.264	0.076	-0.324	-0.639	-0.001
354	J	361	GLY	0	0.026	0.027	5.952	0.629	0.629	0.000	0.000	0.000	0.000
355	J	362	GLU	-1	-0.915	-0.963	6.934	0.254	0.254	0.000	0.000	0.000	0.000
356	J	363	NME	0	-0.065	-0.028	10.412	-0.048	-0.048	0.000	0.000	0.000	0.000

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