FMO DATABASE

FMODB ID: YYK92

Calculation Name: 4U7U-J-Xray372

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: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	353
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5149534.368677
FMO2-HF: Nuclear repulsion	5011178.303008
FMO2-HF: Total energy	-138356.065668
FMO2-MP2: Total energy	-138754.428436

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.
-6.71	-2.503	5.25	-2.974	-6.483	-0.003

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 : -0.002 / q_NPA : 0.001

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	-0.002	-0.012	3.862	-0.613	1.359	-0.013	-0.982	-0.977	0.004
4	J	4	PHE	0	-0.016	-0.005	5.903	0.693	0.693	0.000	0.000	0.000	0.000
5	J	5	ILE	0	0.010	0.013	7.949	-0.230	-0.230	0.000	0.000	0.000	0.000
6	J	6	ASN	0	-0.023	-0.005	10.157	0.187	0.187	0.000	0.000	0.000	0.000
7	J	7	ILE	0	0.013	-0.002	13.367	0.020	0.020	0.000	0.000	0.000	0.000
8	J	8	HIS	0	0.015	0.005	14.896	0.057	0.057	0.000	0.000	0.000	0.000
9	J	9	VAL	0	-0.002	-0.005	19.050	0.014	0.014	0.000	0.000	0.000	0.000
10	J	10	LEU	0	-0.022	-0.003	22.235	-0.001	-0.001	0.000	0.000	0.000	0.000
11	J	11	ILE	0	-0.018	-0.015	25.723	0.005	0.005	0.000	0.000	0.000	0.000
12	J	12	SER	0	0.007	0.011	28.526	-0.002	-0.002	0.000	0.000	0.000	0.000
13	J	13	HIS	0	-0.050	-0.022	30.922	-0.001	-0.001	0.000	0.000	0.000	0.000
14	J	14	SER	0	0.052	0.024	34.227	0.000	0.000	0.000	0.000	0.000	0.000
15	J	15	PRO	0	0.001	-0.006	37.905	-0.002	-0.002	0.000	0.000	0.000	0.000
16	J	16	SER	0	0.015	0.003	37.882	0.002	0.002	0.000	0.000	0.000	0.000
17	J	17	CYS	0	-0.011	-0.015	39.715	-0.003	-0.003	0.000	0.000	0.000	0.000
18	J	18	LEU	0	0.013	0.027	33.275	0.000	0.000	0.000	0.000	0.000	0.000
19	J	19	ASN	0	-0.036	-0.055	34.209	-0.006	-0.006	0.000	0.000	0.000	0.000
20	J	20	ARG	1	0.940	0.979	36.733	0.042	0.042	0.000	0.000	0.000	0.000
21	J	21	ASP	-1	-0.849	-0.928	39.470	-0.055	-0.055	0.000	0.000	0.000	0.000
22	J	22	ASP	-1	-0.913	-0.961	41.392	-0.047	-0.047	0.000	0.000	0.000	0.000
23	J	23	MET	0	0.017	0.009	44.317	0.004	0.004	0.000	0.000	0.000	0.000
24	J	24	ASN	0	-0.079	-0.024	44.172	0.002	0.002	0.000	0.000	0.000	0.000
25	J	25	MET	0	0.038	0.032	43.976	0.001	0.001	0.000	0.000	0.000	0.000
26	J	26	GLN	0	0.000	0.007	37.507	0.000	0.000	0.000	0.000	0.000	0.000
27	J	27	LYS	1	0.821	0.914	35.054	0.069	0.069	0.000	0.000	0.000	0.000
28	J	28	ASP	-1	-0.769	-0.872	36.890	-0.077	-0.077	0.000	0.000	0.000	0.000
29	J	29	ALA	0	-0.017	-0.008	33.237	-0.005	-0.005	0.000	0.000	0.000	0.000
30	J	30	ILE	0	0.027	0.024	35.282	0.002	0.002	0.000	0.000	0.000	0.000
31	J	31	PHE	0	0.025	0.011	27.297	-0.004	-0.004	0.000	0.000	0.000	0.000
32	J	32	GLY	0	0.064	0.038	32.673	0.005	0.005	0.000	0.000	0.000	0.000
33	J	33	GLY	0	-0.045	-0.018	33.983	0.005	0.005	0.000	0.000	0.000	0.000
34	J	34	LYS	1	0.858	0.921	36.339	0.080	0.080	0.000	0.000	0.000	0.000
35	J	35	ARG	1	0.834	0.891	36.236	0.059	0.059	0.000	0.000	0.000	0.000
36	J	36	ARG	1	0.740	0.862	31.481	0.109	0.109	0.000	0.000	0.000	0.000
37	J	37	VAL	0	0.053	0.042	35.546	0.001	0.001	0.000	0.000	0.000	0.000
38	J	38	ARG	1	0.812	0.881	31.385	0.091	0.091	0.000	0.000	0.000	0.000
39	J	39	ILE	0	-0.013	-0.001	30.210	0.007	0.007	0.000	0.000	0.000	0.000
40	J	40	SER	0	-0.056	-0.041	29.826	-0.007	-0.007	0.000	0.000	0.000	0.000
41	J	41	SER	0	0.012	-0.017	24.995	0.009	0.009	0.000	0.000	0.000	0.000
42	J	42	GLN	0	0.064	0.016	27.211	-0.003	-0.003	0.000	0.000	0.000	0.000
43	J	43	SER	0	-0.041	-0.010	29.209	0.008	0.008	0.000	0.000	0.000	0.000
44	J	44	LEU	0	0.045	0.023	25.030	0.007	0.007	0.000	0.000	0.000	0.000
45	J	45	LYS	1	0.881	0.944	21.046	0.127	0.127	0.000	0.000	0.000	0.000
46	J	46	ARG	1	0.928	0.968	25.749	0.053	0.053	0.000	0.000	0.000	0.000
47	J	47	ALA	0	-0.033	-0.016	28.875	0.007	0.007	0.000	0.000	0.000	0.000
48	J	48	MET	0	0.029	0.024	22.515	0.004	0.004	0.000	0.000	0.000	0.000
49	J	49	ARG	1	0.774	0.863	25.174	0.048	0.048	0.000	0.000	0.000	0.000
50	J	50	LYS	1	0.875	0.930	26.245	0.035	0.035	0.000	0.000	0.000	0.000
51	J	51	SER	0	0.027	0.034	26.359	0.006	0.006	0.000	0.000	0.000	0.000
52	J	52	GLY	0	0.016	-0.003	28.419	0.004	0.004	0.000	0.000	0.000	0.000
53	J	53	TYR	0	0.011	-0.018	20.595	0.004	0.004	0.000	0.000	0.000	0.000
54	J	54	TYR	0	0.065	-0.001	21.824	0.002	0.002	0.000	0.000	0.000	0.000
55	J	55	ALA	0	-0.039	-0.019	24.590	0.008	0.008	0.000	0.000	0.000	0.000
56	J	56	GLN	0	0.005	0.004	25.476	0.003	0.003	0.000	0.000	0.000	0.000
57	J	57	ASN	0	-0.037	-0.029	20.876	0.014	0.014	0.000	0.000	0.000	0.000
58	J	58	ILE	0	-0.059	-0.019	18.800	0.008	0.008	0.000	0.000	0.000	0.000
59	J	59	GLY	0	-0.020	-0.013	22.015	0.009	0.009	0.000	0.000	0.000	0.000
60	J	60	GLU	-1	-0.866	-0.919	25.561	0.032	0.032	0.000	0.000	0.000	0.000
61	J	61	SER	0	-0.017	0.008	19.603	0.014	0.014	0.000	0.000	0.000	0.000
62	J	62	SER	0	0.013	-0.009	19.715	0.002	0.002	0.000	0.000	0.000	0.000
63	J	63	LEU	0	0.007	0.003	15.514	0.006	0.006	0.000	0.000	0.000	0.000
64	J	64	ARG	1	0.755	0.882	20.155	-0.039	-0.039	0.000	0.000	0.000	0.000
65	J	65	THR	0	-0.015	-0.001	23.339	-0.008	-0.008	0.000	0.000	0.000	0.000
66	J	66	ILE	0	0.006	0.003	22.478	0.013	0.013	0.000	0.000	0.000	0.000
67	J	67	HIS	0	0.041	0.015	24.182	-0.015	-0.015	0.000	0.000	0.000	0.000
68	J	68	LEU	0	0.034	0.006	26.261	0.008	0.008	0.000	0.000	0.000	0.000
69	J	69	ALA	0	-0.003	0.000	28.079	0.003	0.003	0.000	0.000	0.000	0.000
70	J	70	GLN	0	-0.025	-0.031	23.448	-0.001	-0.001	0.000	0.000	0.000	0.000
71	J	71	LEU	0	0.024	0.014	21.721	0.009	0.009	0.000	0.000	0.000	0.000
72	J	72	ARG	1	0.862	0.933	25.065	-0.083	-0.083	0.000	0.000	0.000	0.000
73	J	73	ASP	-1	-0.825	-0.903	26.512	0.090	0.090	0.000	0.000	0.000	0.000
74	J	74	VAL	0	0.023	0.025	21.005	-0.007	-0.007	0.000	0.000	0.000	0.000
75	J	75	LEU	0	0.000	-0.004	24.260	-0.006	-0.006	0.000	0.000	0.000	0.000
76	J	76	ARG	1	0.803	0.870	26.607	-0.081	-0.081	0.000	0.000	0.000	0.000
77	J	77	GLN	0	-0.041	-0.026	26.693	-0.006	-0.006	0.000	0.000	0.000	0.000
78	J	78	LYS	1	0.930	0.978	20.266	-0.138	-0.138	0.000	0.000	0.000	0.000
79	J	79	LEU	0	-0.001	0.002	26.536	-0.010	-0.010	0.000	0.000	0.000	0.000
80	J	80	GLY	0	0.037	0.029	30.216	-0.006	-0.006	0.000	0.000	0.000	0.000
81	J	81	GLU	-1	-0.860	-0.908	29.035	0.047	0.047	0.000	0.000	0.000	0.000
82	J	82	ARG	1	0.738	0.844	28.657	-0.044	-0.044	0.000	0.000	0.000	0.000
83	J	83	PHE	0	0.008	0.006	33.096	-0.004	-0.004	0.000	0.000	0.000	0.000
84	J	84	ASP	-1	-0.749	-0.872	35.294	0.036	0.036	0.000	0.000	0.000	0.000
85	J	85	GLN	0	0.043	-0.009	33.440	0.000	0.000	0.000	0.000	0.000	0.000
86	J	86	LYS	1	0.816	0.925	36.227	-0.027	-0.027	0.000	0.000	0.000	0.000
87	J	87	ILE	0	0.003	0.005	36.297	0.000	0.000	0.000	0.000	0.000	0.000
88	J	88	ILE	0	0.008	0.032	31.682	0.000	0.000	0.000	0.000	0.000	0.000
89	J	89	ASP	-1	-0.796	-0.896	34.162	0.063	0.063	0.000	0.000	0.000	0.000
90	J	90	LYS	1	0.808	0.912	35.581	-0.025	-0.025	0.000	0.000	0.000	0.000
91	J	91	THR	0	0.017	-0.016	34.375	-0.003	-0.003	0.000	0.000	0.000	0.000
92	J	92	LEU	0	0.013	0.001	29.798	-0.001	-0.001	0.000	0.000	0.000	0.000
93	J	93	ALA	0	-0.007	0.027	33.894	0.001	0.001	0.000	0.000	0.000	0.000
94	J	94	LEU	0	-0.035	-0.013	36.963	-0.002	-0.002	0.000	0.000	0.000	0.000
95	J	95	LEU	0	-0.012	-0.003	32.586	-0.002	-0.002	0.000	0.000	0.000	0.000
96	J	96	SER	0	-0.085	-0.049	32.881	-0.001	-0.001	0.000	0.000	0.000	0.000
97	J	97	GLY	0	-0.033	-0.011	34.707	0.000	0.000	0.000	0.000	0.000	0.000
98	J	107	SER	0	-0.022	-0.025	23.229	-0.008	-0.008	0.000	0.000	0.000	0.000
99	J	108	ALA	0	-0.010	0.004	20.466	0.013	0.013	0.000	0.000	0.000	0.000
100	J	109	ASP	-1	-0.903	-0.952	16.976	0.293	0.293	0.000	0.000	0.000	0.000
101	J	110	ALA	0	-0.016	0.002	16.169	-0.006	-0.006	0.000	0.000	0.000	0.000
102	J	111	VAL	0	0.005	-0.025	18.148	-0.021	-0.021	0.000	0.000	0.000	0.000
103	J	112	THR	0	-0.026	-0.001	18.789	0.011	0.011	0.000	0.000	0.000	0.000
104	J	113	PRO	0	0.038	0.014	18.238	-0.013	-0.013	0.000	0.000	0.000	0.000
105	J	114	TRP	0	0.088	0.026	21.217	-0.005	-0.005	0.000	0.000	0.000	0.000
106	J	115	VAL	0	-0.027	0.001	23.382	-0.005	-0.005	0.000	0.000	0.000	0.000
107	J	116	VAL	0	0.011	-0.003	23.072	-0.003	-0.003	0.000	0.000	0.000	0.000
108	J	117	GLY	0	0.020	0.021	25.676	-0.005	-0.005	0.000	0.000	0.000	0.000
109	J	118	GLU	-1	-0.740	-0.855	27.588	0.001	0.001	0.000	0.000	0.000	0.000
110	J	119	ILE	0	-0.022	-0.009	28.397	-0.002	-0.002	0.000	0.000	0.000	0.000
111	J	120	ALA	0	0.009	0.006	29.827	-0.002	-0.002	0.000	0.000	0.000	0.000
112	J	121	TRP	0	0.034	0.026	31.567	-0.002	-0.002	0.000	0.000	0.000	0.000
113	J	122	PHE	0	0.028	-0.007	32.805	-0.002	-0.002	0.000	0.000	0.000	0.000
114	J	123	CYS	0	-0.072	-0.029	33.892	0.001	0.001	0.000	0.000	0.000	0.000
115	J	124	GLU	-1	-0.879	-0.931	35.729	0.005	0.005	0.000	0.000	0.000	0.000
116	J	125	GLN	0	-0.061	-0.040	37.469	-0.003	-0.003	0.000	0.000	0.000	0.000
117	J	126	VAL	0	-0.050	-0.026	38.718	-0.001	-0.001	0.000	0.000	0.000	0.000
118	J	127	ALA	0	0.005	0.002	39.681	-0.001	-0.001	0.000	0.000	0.000	0.000
119	J	128	LYS	1	0.806	0.898	41.504	-0.009	-0.009	0.000	0.000	0.000	0.000
120	J	129	ALA	0	0.023	0.001	43.571	-0.001	-0.001	0.000	0.000	0.000	0.000
121	J	130	GLU	-1	-0.830	-0.915	43.851	0.025	0.025	0.000	0.000	0.000	0.000
122	J	131	ALA	0	-0.018	-0.007	45.741	0.000	0.000	0.000	0.000	0.000	0.000
123	J	132	ASP	-1	-0.868	-0.912	47.552	0.007	0.007	0.000	0.000	0.000	0.000
124	J	133	ASN	0	-0.072	-0.037	49.455	0.001	0.001	0.000	0.000	0.000	0.000
125	J	134	LEU	0	-0.027	-0.003	46.927	0.000	0.000	0.000	0.000	0.000	0.000
126	J	135	ASP	-1	-0.786	-0.891	48.281	0.016	0.016	0.000	0.000	0.000	0.000
127	J	136	ASP	-1	-0.751	-0.873	44.707	0.022	0.022	0.000	0.000	0.000	0.000
128	J	137	LYS	1	0.856	0.918	46.097	-0.017	-0.017	0.000	0.000	0.000	0.000
129	J	138	LYS	1	0.857	0.912	48.222	-0.012	-0.012	0.000	0.000	0.000	0.000
130	J	139	LEU	0	0.044	0.031	42.316	-0.001	-0.001	0.000	0.000	0.000	0.000
131	J	140	LEU	0	0.037	0.003	41.752	-0.001	-0.001	0.000	0.000	0.000	0.000
132	J	141	LYS	1	0.884	0.953	44.349	-0.006	-0.006	0.000	0.000	0.000	0.000
133	J	142	VAL	0	-0.075	-0.043	44.249	-0.002	-0.002	0.000	0.000	0.000	0.000
134	J	143	LEU	0	0.052	0.042	39.493	-0.001	-0.001	0.000	0.000	0.000	0.000
135	J	144	LYS	1	0.830	0.901	40.219	-0.006	-0.006	0.000	0.000	0.000	0.000
136	J	145	GLU	-1	-0.797	-0.891	40.063	0.006	0.006	0.000	0.000	0.000	0.000
137	J	146	ASP	-1	-0.824	-0.908	36.687	0.005	0.005	0.000	0.000	0.000	0.000
138	J	147	ILE	0	-0.003	-0.005	35.426	0.002	0.002	0.000	0.000	0.000	0.000
139	J	148	ALA	0	-0.042	-0.022	35.610	0.003	0.003	0.000	0.000	0.000	0.000
140	J	149	ALA	0	0.017	0.010	33.879	0.001	0.001	0.000	0.000	0.000	0.000
141	J	150	ILE	0	0.012	0.015	29.629	0.001	0.001	0.000	0.000	0.000	0.000
142	J	151	ARG	1	0.860	0.918	30.480	-0.025	-0.025	0.000	0.000	0.000	0.000
143	J	152	VAL	0	-0.016	0.002	31.147	0.003	0.003	0.000	0.000	0.000	0.000
144	J	153	ASN	0	-0.038	-0.044	27.329	-0.002	-0.002	0.000	0.000	0.000	0.000
145	J	154	LEU	0	-0.028	-0.013	26.336	0.004	0.004	0.000	0.000	0.000	0.000
146	J	155	GLN	0	-0.006	0.006	26.982	0.012	0.012	0.000	0.000	0.000	0.000
147	J	156	GLN	0	-0.018	-0.016	25.732	-0.005	-0.005	0.000	0.000	0.000	0.000
148	J	157	GLY	0	0.043	0.020	22.062	-0.008	-0.008	0.000	0.000	0.000	0.000
149	J	158	VAL	0	0.030	0.009	17.932	-0.006	-0.006	0.000	0.000	0.000	0.000
150	J	159	ASP	-1	-0.764	-0.824	19.751	-0.040	-0.040	0.000	0.000	0.000	0.000
151	J	160	ILE	0	-0.028	-0.007	21.990	-0.017	-0.017	0.000	0.000	0.000	0.000
152	J	161	ALA	0	0.013	0.018	16.890	-0.016	-0.016	0.000	0.000	0.000	0.000
153	J	162	LEU	0	0.023	0.013	16.195	-0.027	-0.027	0.000	0.000	0.000	0.000
154	J	163	SER	0	-0.035	-0.050	18.167	-0.038	-0.038	0.000	0.000	0.000	0.000
155	J	164	GLY	0	0.084	0.052	21.427	-0.017	-0.017	0.000	0.000	0.000	0.000
156	J	165	ARG	1	0.860	0.935	22.614	0.040	0.040	0.000	0.000	0.000	0.000
157	J	166	MET	0	-0.005	-0.003	25.910	-0.009	-0.009	0.000	0.000	0.000	0.000
158	J	167	ALA	0	-0.002	-0.007	28.866	0.001	0.001	0.000	0.000	0.000	0.000
159	J	168	THR	0	-0.040	-0.022	31.643	0.001	0.001	0.000	0.000	0.000	0.000
160	J	169	SER	0	-0.015	-0.025	29.867	0.002	0.002	0.000	0.000	0.000	0.000
161	J	170	GLY	0	0.027	0.014	31.892	0.004	0.004	0.000	0.000	0.000	0.000
162	J	171	MET	0	-0.045	0.004	25.781	0.004	0.004	0.000	0.000	0.000	0.000
163	J	172	MET	0	0.001	0.001	30.850	-0.008	-0.008	0.000	0.000	0.000	0.000
164	J	173	THR	0	-0.069	-0.054	28.940	-0.003	-0.003	0.000	0.000	0.000	0.000
165	J	174	GLU	-1	-0.822	-0.902	27.396	-0.048	-0.048	0.000	0.000	0.000	0.000
166	J	175	LEU	0	0.005	-0.007	23.106	-0.007	-0.007	0.000	0.000	0.000	0.000
167	J	176	GLY	0	0.073	0.042	24.492	0.002	0.002	0.000	0.000	0.000	0.000
168	J	177	LYS	1	0.749	0.865	26.059	0.046	0.046	0.000	0.000	0.000	0.000
169	J	178	VAL	0	-0.005	-0.009	20.980	-0.010	-0.010	0.000	0.000	0.000	0.000
170	J	179	ASP	-1	-0.853	-0.913	20.046	-0.118	-0.118	0.000	0.000	0.000	0.000
171	J	180	GLY	0	-0.058	-0.035	19.408	0.013	0.013	0.000	0.000	0.000	0.000
172	J	181	ALA	0	-0.009	0.004	13.799	-0.028	-0.028	0.000	0.000	0.000	0.000
173	J	182	MET	0	-0.039	-0.002	14.739	-0.065	-0.065	0.000	0.000	0.000	0.000
174	J	183	SER	0	0.005	0.011	17.089	0.047	0.047	0.000	0.000	0.000	0.000
175	J	184	ILE	0	-0.002	-0.014	19.076	-0.023	-0.023	0.000	0.000	0.000	0.000
176	J	185	ALA	0	0.031	0.035	21.869	0.012	0.012	0.000	0.000	0.000	0.000
177	J	186	HIS	0	-0.003	-0.010	23.945	0.021	0.021	0.000	0.000	0.000	0.000
178	J	187	ALA	0	0.012	0.030	26.604	-0.008	-0.008	0.000	0.000	0.000	0.000
179	J	188	ILE	0	0.018	-0.001	27.666	0.012	0.012	0.000	0.000	0.000	0.000
180	J	189	THR	0	0.022	0.021	29.454	-0.005	-0.005	0.000	0.000	0.000	0.000
181	J	190	THR	0	-0.015	-0.021	28.133	-0.001	-0.001	0.000	0.000	0.000	0.000
182	J	191	HIS	0	0.029	0.021	30.708	-0.003	-0.003	0.000	0.000	0.000	0.000
183	J	192	GLN	0	0.056	0.024	34.436	-0.004	-0.004	0.000	0.000	0.000	0.000
184	J	193	VAL	0	-0.047	-0.014	36.740	0.001	0.001	0.000	0.000	0.000	0.000
185	J	194	ASP	-1	-0.910	-0.941	39.466	-0.056	-0.056	0.000	0.000	0.000	0.000
186	J	195	SER	0	-0.072	-0.069	42.506	-0.002	-0.002	0.000	0.000	0.000	0.000
187	J	196	ASP	-1	-0.900	-0.923	43.761	-0.043	-0.043	0.000	0.000	0.000	0.000
188	J	197	ILE	0	-0.038	-0.048	46.110	-0.001	-0.001	0.000	0.000	0.000	0.000
189	J	198	ASP	-1	-0.863	-0.910	48.163	-0.031	-0.031	0.000	0.000	0.000	0.000
190	J	199	TRP	0	-0.007	-0.018	50.007	0.000	0.000	0.000	0.000	0.000	0.000
191	J	200	PHE	0	-0.016	0.010	50.441	0.001	0.001	0.000	0.000	0.000	0.000
192	J	201	THR	0	0.008	-0.010	55.049	0.000	0.000	0.000	0.000	0.000	0.000
193	J	202	ALA	0	-0.020	-0.010	57.006	0.000	0.000	0.000	0.000	0.000	0.000
194	J	203	VAL	0	0.008	0.008	59.093	0.000	0.000	0.000	0.000	0.000	0.000
195	J	204	ASP	-1	-0.851	-0.921	61.640	-0.014	-0.014	0.000	0.000	0.000	0.000
196	J	205	ASP	-1	-0.912	-0.962	62.681	-0.014	-0.014	0.000	0.000	0.000	0.000
197	J	206	LEU	0	-0.089	-0.042	65.687	0.001	0.001	0.000	0.000	0.000	0.000
198	J	207	GLN	0	-0.083	-0.054	67.891	0.000	0.000	0.000	0.000	0.000	0.000
199	J	208	GLU	-1	-0.888	-0.939	66.140	-0.014	-0.014	0.000	0.000	0.000	0.000
200	J	209	GLN	0	-0.081	-0.037	67.749	0.000	0.000	0.000	0.000	0.000	0.000
201	J	210	GLY	0	0.058	0.034	66.783	0.000	0.000	0.000	0.000	0.000	0.000
202	J	211	SER	0	-0.094	-0.043	66.926	-0.001	-0.001	0.000	0.000	0.000	0.000
203	J	212	ALA	0	-0.016	-0.009	62.587	0.000	0.000	0.000	0.000	0.000	0.000
204	J	213	HIS	0	0.027	0.016	58.649	0.000	0.000	0.000	0.000	0.000	0.000
205	J	214	LEU	0	-0.011	-0.016	57.803	0.000	0.000	0.000	0.000	0.000	0.000
206	J	215	GLY	0	-0.039	-0.010	54.801	0.000	0.000	0.000	0.000	0.000	0.000
207	J	216	THR	0	0.016	0.011	51.279	0.000	0.000	0.000	0.000	0.000	0.000
208	J	217	GLN	0	-0.074	-0.037	44.672	0.001	0.001	0.000	0.000	0.000	0.000
209	J	218	GLU	-1	-0.722	-0.800	42.847	-0.055	-0.055	0.000	0.000	0.000	0.000
210	J	219	PHE	0	-0.010	-0.003	42.265	-0.001	-0.001	0.000	0.000	0.000	0.000
211	J	220	SER	0	0.058	0.010	39.283	-0.002	-0.002	0.000	0.000	0.000	0.000
212	J	221	SER	0	-0.020	-0.004	37.864	0.001	0.001	0.000	0.000	0.000	0.000
213	J	222	GLY	0	0.022	-0.009	35.284	-0.001	-0.001	0.000	0.000	0.000	0.000
214	J	223	VAL	0	-0.011	-0.003	29.439	0.000	0.000	0.000	0.000	0.000	0.000
215	J	224	PHE	0	-0.010	-0.011	29.049	-0.005	-0.005	0.000	0.000	0.000	0.000
216	J	225	TYR	0	0.003	0.000	19.971	-0.003	-0.003	0.000	0.000	0.000	0.000
217	J	226	ARG	1	0.764	0.860	23.632	0.103	0.103	0.000	0.000	0.000	0.000
218	J	227	TYR	0	0.005	0.007	15.871	0.013	0.013	0.000	0.000	0.000	0.000
219	J	228	ALA	0	-0.005	-0.009	18.207	0.028	0.028	0.000	0.000	0.000	0.000
220	J	229	ASN	0	-0.033	-0.011	14.097	-0.025	-0.025	0.000	0.000	0.000	0.000
221	J	230	ILE	0	0.031	0.008	11.722	0.088	0.088	0.000	0.000	0.000	0.000
222	J	231	ASN	0	0.033	0.018	10.647	-0.251	-0.251	0.000	0.000	0.000	0.000
223	J	232	LEU	0	0.027	0.015	5.706	0.188	0.188	0.000	0.000	0.000	0.000
224	J	233	ALA	0	0.056	0.034	8.190	0.267	0.267	0.000	0.000	0.000	0.000
225	J	234	GLN	0	0.024	0.025	9.226	0.059	0.059	0.000	0.000	0.000	0.000
226	J	235	LEU	0	0.007	-0.002	11.329	0.044	0.044	0.000	0.000	0.000	0.000
227	J	236	GLN	0	-0.032	-0.035	6.922	0.095	0.095	0.000	0.000	0.000	0.000
228	J	237	GLU	-1	-0.900	-0.943	11.643	0.050	0.050	0.000	0.000	0.000	0.000
229	J	238	ASN	0	-0.062	-0.063	14.008	-0.006	-0.006	0.000	0.000	0.000	0.000
230	J	239	LEU	0	-0.046	-0.009	13.863	-0.026	-0.026	0.000	0.000	0.000	0.000
231	J	240	GLY	0	-0.022	-0.002	16.678	0.007	0.007	0.000	0.000	0.000	0.000
232	J	241	GLY	0	-0.023	-0.014	13.072	0.001	0.001	0.000	0.000	0.000	0.000
233	J	242	ALA	0	-0.035	0.002	12.528	0.066	0.066	0.000	0.000	0.000	0.000
234	J	243	SER	0	0.008	-0.033	8.661	0.119	0.119	0.000	0.000	0.000	0.000
235	J	244	ARG	1	0.870	0.923	2.660	-1.350	-0.405	5.215	-1.423	-4.737	-0.003
236	J	245	GLU	-1	-0.802	-0.890	5.425	0.288	0.288	0.000	0.000	0.000	0.000
237	J	246	GLN	0	0.019	0.015	8.279	-0.085	-0.085	0.000	0.000	0.000	0.000
238	J	247	ALA	0	0.021	0.012	8.981	-0.100	-0.100	0.000	0.000	0.000	0.000
239	J	248	LEU	0	-0.017	0.004	5.439	-0.146	-0.146	0.000	0.000	0.000	0.000
240	J	249	GLU	-1	-0.769	-0.824	9.744	-0.026	-0.026	0.000	0.000	0.000	0.000
241	J	250	ILE	0	-0.008	-0.010	13.319	-0.038	-0.038	0.000	0.000	0.000	0.000
242	J	251	ALA	0	0.011	-0.006	11.321	-0.026	-0.026	0.000	0.000	0.000	0.000
243	J	252	THR	0	-0.017	-0.023	12.588	-0.029	-0.029	0.000	0.000	0.000	0.000
244	J	253	HIS	0	0.009	0.016	14.756	-0.014	-0.014	0.000	0.000	0.000	0.000
245	J	254	VAL	0	-0.013	-0.009	16.334	0.000	0.000	0.000	0.000	0.000	0.000
246	J	255	VAL	0	-0.028	-0.014	14.339	-0.005	-0.005	0.000	0.000	0.000	0.000
247	J	256	HIS	0	0.030	0.038	17.604	0.006	0.006	0.000	0.000	0.000	0.000
248	J	257	MET	0	-0.004	0.012	20.630	0.003	0.003	0.000	0.000	0.000	0.000
249	J	258	LEU	0	0.002	-0.007	19.532	0.005	0.005	0.000	0.000	0.000	0.000
250	J	259	ALA	0	0.000	0.003	21.781	-0.001	-0.001	0.000	0.000	0.000	0.000
251	J	260	THR	0	-0.032	-0.036	23.597	0.007	0.007	0.000	0.000	0.000	0.000
252	J	261	GLU	-1	-0.887	-0.908	25.472	-0.045	-0.045	0.000	0.000	0.000	0.000
253	J	262	VAL	0	0.009	0.003	27.939	-0.010	-0.010	0.000	0.000	0.000	0.000
254	J	263	PRO	0	-0.044	-0.017	30.280	0.006	0.006	0.000	0.000	0.000	0.000
255	J	264	GLY	0	0.055	0.017	33.038	0.002	0.002	0.000	0.000	0.000	0.000
256	J	265	ALA	0	-0.063	-0.030	36.360	0.004	0.004	0.000	0.000	0.000	0.000
257	J	266	LYS	1	0.923	0.941	38.534	0.035	0.035	0.000	0.000	0.000	0.000
258	J	267	GLN	0	0.067	0.042	34.933	0.003	0.003	0.000	0.000	0.000	0.000
259	J	268	ARG	1	0.881	0.932	39.729	0.027	0.027	0.000	0.000	0.000	0.000
260	J	269	THR	0	0.000	-0.002	42.876	0.002	0.002	0.000	0.000	0.000	0.000
261	J	270	TYR	0	-0.060	-0.048	41.319	0.000	0.000	0.000	0.000	0.000	0.000
262	J	271	ALA	0	-0.006	0.004	39.623	-0.002	-0.002	0.000	0.000	0.000	0.000
263	J	272	ALA	0	0.036	0.040	36.031	0.001	0.001	0.000	0.000	0.000	0.000
264	J	273	PHE	0	-0.051	-0.034	34.178	-0.004	-0.004	0.000	0.000	0.000	0.000
265	J	274	ASN	0	0.042	0.012	32.233	0.001	0.001	0.000	0.000	0.000	0.000
266	J	275	PRO	0	0.041	0.025	28.233	-0.003	-0.003	0.000	0.000	0.000	0.000
267	J	276	ALA	0	-0.011	-0.019	24.657	-0.002	-0.002	0.000	0.000	0.000	0.000
268	J	277	ASP	-1	-0.821	-0.909	26.438	-0.068	-0.068	0.000	0.000	0.000	0.000
269	J	278	MET	0	-0.059	-0.006	20.973	0.004	0.004	0.000	0.000	0.000	0.000
270	J	279	VAL	0	-0.002	-0.003	18.348	-0.010	-0.010	0.000	0.000	0.000	0.000
271	J	280	MET	0	-0.009	0.011	15.071	0.021	0.021	0.000	0.000	0.000	0.000
272	J	281	VAL	0	-0.026	-0.011	11.413	-0.021	-0.021	0.000	0.000	0.000	0.000
273	J	282	ASN	0	0.014	-0.004	10.285	0.134	0.134	0.000	0.000	0.000	0.000
274	J	283	PHE	0	0.035	0.022	5.387	-0.017	-0.017	0.000	0.000	0.000	0.000
275	J	284	SER	0	-0.010	-0.022	7.537	0.138	0.138	0.000	0.000	0.000	0.000
276	J	285	ASP	-1	-0.751	-0.866	5.552	-4.516	-4.516	0.000	0.000	0.000	0.000
277	J	286	MET	0	-0.006	0.009	8.535	0.261	0.261	0.000	0.000	0.000	0.000
278	J	287	PRO	0	-0.042	0.001	12.158	0.002	0.002	0.000	0.000	0.000	0.000
279	J	288	LEU	0	0.029	0.005	13.697	0.095	0.095	0.000	0.000	0.000	0.000
280	J	289	SER	0	-0.015	-0.006	16.313	0.009	0.009	0.000	0.000	0.000	0.000
281	J	290	MET	0	-0.015	-0.005	16.887	0.010	0.010	0.000	0.000	0.000	0.000
282	J	291	ALA	0	0.045	0.025	20.695	0.026	0.026	0.000	0.000	0.000	0.000
283	J	292	ASN	0	-0.047	-0.053	23.904	0.004	0.004	0.000	0.000	0.000	0.000
284	J	293	ALA	0	-0.011	0.000	23.694	0.012	0.012	0.000	0.000	0.000	0.000
285	J	294	PHE	0	-0.024	-0.015	24.473	0.015	0.015	0.000	0.000	0.000	0.000
286	J	295	GLU	-1	-0.866	-0.895	28.404	-0.146	-0.146	0.000	0.000	0.000	0.000
287	J	296	LYS	1	0.935	0.950	30.131	0.104	0.104	0.000	0.000	0.000	0.000
288	J	297	ALA	0	-0.023	-0.002	32.179	0.000	0.000	0.000	0.000	0.000	0.000
289	J	298	VAL	0	-0.004	0.001	30.480	0.006	0.006	0.000	0.000	0.000	0.000
290	J	299	LYS	1	0.918	0.951	33.569	0.071	0.071	0.000	0.000	0.000	0.000
291	J	300	ALA	0	0.018	0.009	35.933	-0.002	-0.002	0.000	0.000	0.000	0.000
292	J	301	LYS	1	0.879	0.924	33.707	0.068	0.068	0.000	0.000	0.000	0.000
293	J	302	ASP	-1	-0.881	-0.926	36.885	-0.048	-0.048	0.000	0.000	0.000	0.000
294	J	303	GLY	0	0.033	0.024	37.036	0.000	0.000	0.000	0.000	0.000	0.000
295	J	304	PHE	0	0.055	0.000	34.155	-0.002	-0.002	0.000	0.000	0.000	0.000
296	J	305	LEU	0	0.008	0.032	29.192	-0.007	-0.007	0.000	0.000	0.000	0.000
297	J	306	GLN	0	0.074	0.037	30.363	-0.006	-0.006	0.000	0.000	0.000	0.000
298	J	307	PRO	0	-0.014	-0.006	30.395	-0.006	-0.006	0.000	0.000	0.000	0.000
299	J	308	SER	0	-0.011	-0.007	28.505	-0.008	-0.008	0.000	0.000	0.000	0.000
300	J	309	ILE	0	0.052	0.016	25.135	-0.012	-0.012	0.000	0.000	0.000	0.000
301	J	310	GLN	0	-0.005	0.006	25.501	-0.005	-0.005	0.000	0.000	0.000	0.000
302	J	311	ALA	0	-0.033	-0.021	26.442	-0.006	-0.006	0.000	0.000	0.000	0.000
303	J	312	PHE	0	-0.010	-0.022	18.791	-0.014	-0.014	0.000	0.000	0.000	0.000
304	J	313	ASN	0	0.038	0.013	21.631	-0.030	-0.030	0.000	0.000	0.000	0.000
305	J	314	GLN	0	0.030	0.003	21.874	-0.014	-0.014	0.000	0.000	0.000	0.000
306	J	315	TYR	0	-0.022	-0.011	20.361	0.004	0.004	0.000	0.000	0.000	0.000
307	J	316	TRP	0	0.069	0.011	12.316	-0.029	-0.029	0.000	0.000	0.000	0.000
308	J	317	ASP	-1	-0.770	-0.863	18.805	-0.167	-0.167	0.000	0.000	0.000	0.000
309	J	318	ARG	1	0.836	0.947	20.537	0.177	0.177	0.000	0.000	0.000	0.000
310	J	319	VAL	0	-0.033	-0.020	18.648	0.002	0.002	0.000	0.000	0.000	0.000
311	J	320	ALA	0	0.027	0.026	14.574	-0.028	-0.028	0.000	0.000	0.000	0.000
312	J	321	ASN	0	0.002	-0.002	13.977	-0.090	-0.090	0.000	0.000	0.000	0.000
313	J	322	GLY	0	-0.021	-0.002	15.068	-0.015	-0.015	0.000	0.000	0.000	0.000
314	J	323	TYR	0	-0.058	-0.043	16.461	0.015	0.015	0.000	0.000	0.000	0.000
315	J	324	GLY	0	0.038	0.034	12.706	-0.040	-0.040	0.000	0.000	0.000	0.000
316	J	325	LEU	0	-0.050	-0.014	10.732	-0.170	-0.170	0.000	0.000	0.000	0.000
317	J	326	ASN	0	-0.055	-0.046	8.862	0.078	0.078	0.000	0.000	0.000	0.000
318	J	327	GLY	0	0.040	0.023	5.741	-0.380	-0.380	0.000	0.000	0.000	0.000
319	J	328	ALA	0	-0.020	0.009	5.856	0.271	0.271	0.000	0.000	0.000	0.000
320	J	329	ALA	0	0.020	-0.012	7.800	-0.190	-0.190	0.000	0.000	0.000	0.000
321	J	330	ALA	0	-0.001	0.005	11.416	0.082	0.082	0.000	0.000	0.000	0.000
322	J	331	GLN	0	0.017	-0.020	14.518	-0.035	-0.035	0.000	0.000	0.000	0.000
323	J	332	PHE	0	0.003	0.005	18.098	0.023	0.023	0.000	0.000	0.000	0.000
324	J	333	SER	0	0.015	-0.016	20.988	-0.016	-0.016	0.000	0.000	0.000	0.000
325	J	334	LEU	0	-0.013	0.003	24.534	0.008	0.008	0.000	0.000	0.000	0.000
326	J	335	SER	0	0.003	-0.004	27.730	0.005	0.005	0.000	0.000	0.000	0.000
327	J	336	ASP	-1	-0.932	-0.946	28.067	-0.047	-0.047	0.000	0.000	0.000	0.000
328	J	337	VAL	0	-0.070	-0.036	28.205	0.002	0.002	0.000	0.000	0.000	0.000
329	J	338	ASP	-1	-0.828	-0.904	27.896	-0.081	-0.081	0.000	0.000	0.000	0.000
330	J	339	PRO	0	-0.020	-0.007	23.500	-0.009	-0.009	0.000	0.000	0.000	0.000
331	J	340	ILE	0	-0.034	-0.001	18.232	-0.003	-0.003	0.000	0.000	0.000	0.000
332	J	341	THR	0	-0.061	-0.073	16.637	0.016	0.016	0.000	0.000	0.000	0.000
333	J	342	ALA	0	-0.006	-0.010	17.892	-0.004	-0.004	0.000	0.000	0.000	0.000
334	J	343	GLN	0	-0.036	-0.019	13.272	0.014	0.014	0.000	0.000	0.000	0.000
335	J	344	VAL	0	-0.019	0.008	13.496	0.005	0.005	0.000	0.000	0.000	0.000
336	J	345	LYS	1	0.955	0.979	14.208	-0.041	-0.041	0.000	0.000	0.000	0.000
337	J	346	GLN	0	0.018	0.004	15.979	-0.017	-0.017	0.000	0.000	0.000	0.000
338	J	347	MET	0	-0.072	-0.030	14.812	0.030	0.030	0.000	0.000	0.000	0.000
339	J	348	PRO	0	0.042	0.015	19.997	-0.008	-0.008	0.000	0.000	0.000	0.000
340	J	349	THR	0	-0.011	-0.005	21.938	-0.001	-0.001	0.000	0.000	0.000	0.000
341	J	350	LEU	0	0.032	0.028	19.424	0.000	0.000	0.000	0.000	0.000	0.000
342	J	351	GLU	-1	-0.782	-0.909	19.250	-0.021	-0.021	0.000	0.000	0.000	0.000
343	J	352	GLN	0	0.017	0.019	18.613	-0.001	-0.001	0.000	0.000	0.000	0.000
344	J	353	LEU	0	0.043	0.027	14.681	0.011	0.011	0.000	0.000	0.000	0.000
345	J	354	LYS	1	0.819	0.902	14.488	0.023	0.023	0.000	0.000	0.000	0.000
346	J	355	SER	0	-0.064	-0.049	14.181	0.004	0.004	0.000	0.000	0.000	0.000
347	J	356	TRP	0	-0.011	-0.004	10.216	-0.011	-0.011	0.000	0.000	0.000	0.000
348	J	357	VAL	0	-0.015	-0.004	10.060	-0.002	-0.002	0.000	0.000	0.000	0.000
349	J	358	ARG	1	0.780	0.848	9.257	-0.047	-0.047	0.000	0.000	0.000	0.000
350	J	359	ASN	0	-0.031	-0.012	8.795	0.008	0.008	0.000	0.000	0.000	0.000
351	J	360	ASN	0	0.015	-0.017	3.243	-2.846	-1.556	0.048	-0.569	-0.769	-0.004
352	J	361	GLY	0	0.055	0.036	5.493	0.051	0.051	0.000	0.000	0.000	0.000
353	J	362	GLU	-1	-0.980	-0.976	6.280	1.101	1.101	0.000	0.000	0.000	0.000

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