FMO DATABASE

FMODB ID: 4346N

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	OptH
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	-5137670.487794
FMO2-HF: Nuclear repulsion	4999317.341918
FMO2-HF: Total energy	-138353.145876
FMO2-MP2: Total energy	-138751.241615

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.
-7.439	-3.206	3.952	-2.312	-5.873	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 : -0.028 / 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	0.022	0.008	3.805	-0.547	1.167	-0.018	-0.769	-0.927	0.004
4	J	4	PHE	0	0.018	0.005	5.976	0.427	0.427	0.000	0.000	0.000	0.000
5	J	5	ILE	0	0.007	0.015	8.118	0.138	0.138	0.000	0.000	0.000	0.000
6	J	6	ASN	0	-0.020	0.001	9.983	-0.122	-0.122	0.000	0.000	0.000	0.000
7	J	7	ILE	0	0.019	0.004	13.180	0.045	0.045	0.000	0.000	0.000	0.000
8	J	8	HIS	0	0.030	0.023	15.424	-0.048	-0.048	0.000	0.000	0.000	0.000
9	J	9	VAL	0	0.003	-0.002	19.080	0.010	0.010	0.000	0.000	0.000	0.000
10	J	10	LEU	0	-0.012	0.003	22.189	-0.011	-0.011	0.000	0.000	0.000	0.000
11	J	11	ILE	0	-0.006	-0.004	25.635	0.003	0.003	0.000	0.000	0.000	0.000
12	J	12	SER	0	0.013	0.014	28.296	-0.006	-0.006	0.000	0.000	0.000	0.000
13	J	13	HIS	0	-0.061	-0.030	31.037	0.002	0.002	0.000	0.000	0.000	0.000
14	J	14	SER	0	0.040	0.016	34.599	-0.002	-0.002	0.000	0.000	0.000	0.000
15	J	15	PRO	0	0.012	-0.007	38.224	0.001	0.001	0.000	0.000	0.000	0.000
16	J	16	SER	0	0.006	0.002	37.737	0.001	0.001	0.000	0.000	0.000	0.000
17	J	17	CYS	0	0.043	0.012	39.155	-0.001	-0.001	0.000	0.000	0.000	0.000
18	J	18	LEU	0	-0.010	0.015	33.163	0.000	0.000	0.000	0.000	0.000	0.000
19	J	19	ASN	0	-0.082	-0.078	34.476	0.001	0.001	0.000	0.000	0.000	0.000
20	J	20	ARG	1	0.954	0.976	36.622	-0.032	-0.032	0.000	0.000	0.000	0.000
21	J	21	ASP	-1	-0.879	-0.928	39.300	0.024	0.024	0.000	0.000	0.000	0.000
22	J	22	ASP	-1	-0.927	-0.965	40.999	0.021	0.021	0.000	0.000	0.000	0.000
23	J	23	MET	0	-0.006	-0.009	43.968	-0.001	-0.001	0.000	0.000	0.000	0.000
24	J	24	ASN	0	-0.067	-0.029	44.160	0.001	0.001	0.000	0.000	0.000	0.000
25	J	25	MET	0	0.045	0.039	43.715	0.000	0.000	0.000	0.000	0.000	0.000
26	J	26	GLN	0	-0.005	0.002	37.943	0.000	0.000	0.000	0.000	0.000	0.000
27	J	27	LYS	1	0.901	0.957	34.782	-0.034	-0.034	0.000	0.000	0.000	0.000
28	J	28	ASP	-1	-0.763	-0.864	36.979	0.020	0.020	0.000	0.000	0.000	0.000
29	J	29	ALA	0	-0.032	-0.023	33.399	0.001	0.001	0.000	0.000	0.000	0.000
30	J	30	ILE	0	0.017	0.026	35.383	0.001	0.001	0.000	0.000	0.000	0.000
31	J	31	PHE	0	0.021	0.012	27.946	-0.001	-0.001	0.000	0.000	0.000	0.000
32	J	32	GLY	0	0.072	0.036	33.252	0.001	0.001	0.000	0.000	0.000	0.000
33	J	33	GLY	0	-0.058	-0.024	34.458	0.000	0.000	0.000	0.000	0.000	0.000
34	J	34	LYS	1	0.890	0.945	36.708	-0.009	-0.009	0.000	0.000	0.000	0.000
35	J	35	ARG	1	0.933	0.955	36.586	-0.020	-0.020	0.000	0.000	0.000	0.000
36	J	36	ARG	1	0.756	0.854	31.468	-0.021	-0.021	0.000	0.000	0.000	0.000
37	J	37	VAL	0	0.052	0.047	35.108	-0.001	-0.001	0.000	0.000	0.000	0.000
38	J	38	ARG	1	0.817	0.890	31.184	-0.025	-0.025	0.000	0.000	0.000	0.000
39	J	39	ILE	0	-0.006	0.001	30.312	0.000	0.000	0.000	0.000	0.000	0.000
40	J	40	SER	0	-0.084	-0.029	29.762	0.003	0.003	0.000	0.000	0.000	0.000
41	J	41	SER	0	0.030	-0.049	24.866	0.005	0.005	0.000	0.000	0.000	0.000
42	J	42	GLN	0	0.012	-0.009	26.999	0.004	0.004	0.000	0.000	0.000	0.000
43	J	43	SER	0	-0.059	-0.020	29.061	0.005	0.005	0.000	0.000	0.000	0.000
44	J	44	LEU	0	0.099	0.042	24.682	0.002	0.002	0.000	0.000	0.000	0.000
45	J	45	LYS	1	0.916	0.961	22.384	-0.081	-0.081	0.000	0.000	0.000	0.000
46	J	46	ARG	1	0.912	0.953	25.827	-0.051	-0.051	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	0.035	0.031	22.383	0.004	0.004	0.000	0.000	0.000	0.000
49	J	49	ARG	1	0.855	0.944	25.070	-0.098	-0.098	0.000	0.000	0.000	0.000
50	J	50	LYS	1	0.859	0.923	26.177	-0.068	-0.068	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	0.050	0.011	28.913	0.002	0.002	0.000	0.000	0.000	0.000
53	J	53	TYR	0	0.013	0.001	20.887	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	-0.028	-0.018	24.695	0.007	0.007	0.000	0.000	0.000	0.000
56	J	56	GLN	0	0.018	0.005	25.591	0.004	0.004	0.000	0.000	0.000	0.000
57	J	57	ASN	0	-0.034	-0.010	21.260	0.007	0.007	0.000	0.000	0.000	0.000
58	J	58	ILE	0	-0.055	-0.018	19.009	0.018	0.018	0.000	0.000	0.000	0.000
59	J	59	GLY	0	-0.047	-0.031	22.131	0.005	0.005	0.000	0.000	0.000	0.000
60	J	60	GLU	-1	-0.952	-0.974	24.988	0.089	0.089	0.000	0.000	0.000	0.000
61	J	61	SER	0	-0.002	0.015	19.078	0.001	0.001	0.000	0.000	0.000	0.000
62	J	62	SER	0	0.036	0.004	19.304	-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	0.906	0.975	19.858	-0.110	-0.110	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	0.008	0.012	22.332	0.013	0.013	0.000	0.000	0.000	0.000
67	J	67	HIS	0	0.004	-0.003	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	0.006	0.006	0.000	0.000	0.000	0.000
69	J	69	ALA	0	-0.002	0.012	28.192	0.000	0.000	0.000	0.000	0.000	0.000
70	J	70	GLN	0	-0.015	-0.024	23.409	0.009	0.009	0.000	0.000	0.000	0.000
71	J	71	LEU	0	0.028	0.018	21.793	0.009	0.009	0.000	0.000	0.000	0.000
72	J	72	ARG	1	0.913	0.953	25.310	-0.092	-0.092	0.000	0.000	0.000	0.000
73	J	73	ASP	-1	-0.841	-0.922	25.521	0.107	0.107	0.000	0.000	0.000	0.000
74	J	74	VAL	0	0.050	0.031	21.071	-0.009	-0.009	0.000	0.000	0.000	0.000
75	J	75	LEU	0	0.018	0.002	24.258	-0.006	-0.006	0.000	0.000	0.000	0.000
76	J	76	ARG	1	0.857	0.929	26.529	-0.085	-0.085	0.000	0.000	0.000	0.000
77	J	77	GLN	0	-0.003	-0.010	26.446	-0.005	-0.005	0.000	0.000	0.000	0.000
78	J	78	LYS	1	0.906	0.969	19.955	-0.152	-0.152	0.000	0.000	0.000	0.000
79	J	79	LEU	0	-0.015	-0.008	26.109	-0.006	-0.006	0.000	0.000	0.000	0.000
80	J	80	GLY	0	0.034	0.025	29.641	-0.006	-0.006	0.000	0.000	0.000	0.000
81	J	81	GLU	-1	-0.864	-0.913	28.200	0.058	0.058	0.000	0.000	0.000	0.000
82	J	82	ARG	1	0.760	0.857	27.727	-0.063	-0.063	0.000	0.000	0.000	0.000
83	J	83	PHE	0	-0.006	-0.002	32.454	-0.003	-0.003	0.000	0.000	0.000	0.000
84	J	84	ASP	-1	-0.860	-0.919	35.096	0.041	0.041	0.000	0.000	0.000	0.000
85	J	85	GLN	0	0.013	-0.022	33.814	0.003	0.003	0.000	0.000	0.000	0.000
86	J	86	LYS	1	0.913	0.960	36.039	-0.036	-0.036	0.000	0.000	0.000	0.000
87	J	87	ILE	0	0.011	0.020	35.616	0.001	0.001	0.000	0.000	0.000	0.000
88	J	88	ILE	0	0.041	0.020	31.565	0.002	0.002	0.000	0.000	0.000	0.000
89	J	89	ASP	-1	-0.859	-0.936	34.206	0.070	0.070	0.000	0.000	0.000	0.000
90	J	90	LYS	1	0.872	0.955	35.754	-0.039	-0.039	0.000	0.000	0.000	0.000
91	J	91	THR	0	0.026	-0.013	34.665	-0.001	-0.001	0.000	0.000	0.000	0.000
92	J	92	LEU	0	0.001	-0.004	30.081	0.001	0.001	0.000	0.000	0.000	0.000
93	J	93	ALA	0	0.016	0.046	33.871	0.003	0.003	0.000	0.000	0.000	0.000
94	J	94	LEU	0	-0.042	-0.007	36.769	-0.001	-0.001	0.000	0.000	0.000	0.000
95	J	95	LEU	0	-0.046	-0.016	32.180	0.000	0.000	0.000	0.000	0.000	0.000
96	J	96	SER	0	-0.069	-0.068	32.953	0.000	0.000	0.000	0.000	0.000	0.000
97	J	97	GLY	0	-0.052	-0.015	34.815	-0.001	-0.001	0.000	0.000	0.000	0.000
98	J	107	SER	0	-0.021	-0.027	23.518	-0.008	-0.008	0.000	0.000	0.000	0.000
99	J	108	ALA	0	-0.025	-0.001	20.257	0.013	0.013	0.000	0.000	0.000	0.000
100	J	109	ASP	-1	-0.930	-0.967	17.006	0.303	0.303	0.000	0.000	0.000	0.000
101	J	110	ALA	0	-0.003	0.009	16.138	0.001	0.001	0.000	0.000	0.000	0.000
102	J	111	VAL	0	-0.028	-0.029	18.109	-0.015	-0.015	0.000	0.000	0.000	0.000
103	J	112	THR	0	-0.014	0.012	18.797	0.007	0.007	0.000	0.000	0.000	0.000
104	J	113	PRO	0	0.084	0.032	18.331	-0.022	-0.022	0.000	0.000	0.000	0.000
105	J	114	TRP	0	0.091	0.035	21.319	-0.020	-0.020	0.000	0.000	0.000	0.000
106	J	115	VAL	0	-0.021	-0.001	23.174	-0.011	-0.011	0.000	0.000	0.000	0.000
107	J	116	VAL	0	0.004	-0.005	22.985	-0.011	-0.011	0.000	0.000	0.000	0.000
108	J	117	GLY	0	0.031	0.015	25.422	-0.010	-0.010	0.000	0.000	0.000	0.000
109	J	118	GLU	-1	-0.736	-0.817	27.301	0.060	0.060	0.000	0.000	0.000	0.000
110	J	119	ILE	0	-0.026	-0.013	28.024	-0.006	-0.006	0.000	0.000	0.000	0.000
111	J	120	ALA	0	0.010	0.009	29.463	-0.006	-0.006	0.000	0.000	0.000	0.000
112	J	121	TRP	0	0.043	0.024	31.264	-0.004	-0.004	0.000	0.000	0.000	0.000
113	J	122	PHE	0	0.014	-0.014	32.795	-0.005	-0.005	0.000	0.000	0.000	0.000
114	J	123	CYS	0	-0.052	-0.016	33.228	-0.003	-0.003	0.000	0.000	0.000	0.000
115	J	124	GLU	-1	-0.935	-0.963	35.437	0.035	0.035	0.000	0.000	0.000	0.000
116	J	125	GLN	0	-0.038	-0.023	37.343	-0.005	-0.005	0.000	0.000	0.000	0.000
117	J	126	VAL	0	-0.031	-0.012	38.604	-0.003	-0.003	0.000	0.000	0.000	0.000
118	J	127	ALA	0	0.000	-0.002	39.725	-0.002	-0.002	0.000	0.000	0.000	0.000
119	J	128	LYS	1	0.905	0.955	41.379	-0.032	-0.032	0.000	0.000	0.000	0.000
120	J	129	ALA	0	0.032	0.013	43.349	-0.002	-0.002	0.000	0.000	0.000	0.000
121	J	130	GLU	-1	-0.874	-0.930	43.264	0.038	0.038	0.000	0.000	0.000	0.000
122	J	131	ALA	0	-0.039	-0.019	45.730	-0.002	-0.002	0.000	0.000	0.000	0.000
123	J	132	ASP	-1	-0.938	-0.954	47.578	0.024	0.024	0.000	0.000	0.000	0.000
124	J	133	ASN	0	-0.090	-0.055	49.448	0.000	0.000	0.000	0.000	0.000	0.000
125	J	134	LEU	0	-0.017	0.010	46.813	-0.001	-0.001	0.000	0.000	0.000	0.000
126	J	135	ASP	-1	-0.834	-0.933	48.624	0.031	0.031	0.000	0.000	0.000	0.000
127	J	136	ASP	-1	-0.764	-0.897	45.716	0.038	0.038	0.000	0.000	0.000	0.000
128	J	137	LYS	1	0.819	0.906	46.265	-0.031	-0.031	0.000	0.000	0.000	0.000
129	J	138	LYS	1	0.929	0.959	47.953	-0.027	-0.027	0.000	0.000	0.000	0.000
130	J	139	LEU	0	0.064	0.041	41.965	0.000	0.000	0.000	0.000	0.000	0.000
131	J	140	LEU	0	0.009	-0.007	42.293	0.001	0.001	0.000	0.000	0.000	0.000
132	J	141	LYS	1	0.867	0.947	44.168	-0.030	-0.030	0.000	0.000	0.000	0.000
133	J	142	VAL	0	-0.062	-0.037	44.004	-0.001	-0.001	0.000	0.000	0.000	0.000
134	J	143	LEU	0	0.043	0.035	39.081	0.000	0.000	0.000	0.000	0.000	0.000
135	J	144	LYS	1	0.945	0.979	40.281	-0.043	-0.043	0.000	0.000	0.000	0.000
136	J	145	GLU	-1	-0.911	-0.971	39.928	0.046	0.046	0.000	0.000	0.000	0.000
137	J	146	ASP	-1	-0.816	-0.913	36.398	0.051	0.051	0.000	0.000	0.000	0.000
138	J	147	ILE	0	-0.009	0.001	35.292	0.005	0.005	0.000	0.000	0.000	0.000
139	J	148	ALA	0	-0.051	-0.030	35.343	0.004	0.004	0.000	0.000	0.000	0.000
140	J	149	ALA	0	0.026	0.014	33.760	0.004	0.004	0.000	0.000	0.000	0.000
141	J	150	ILE	0	0.000	0.004	29.584	0.006	0.006	0.000	0.000	0.000	0.000
142	J	151	ARG	1	0.888	0.935	30.458	-0.058	-0.058	0.000	0.000	0.000	0.000
143	J	152	VAL	0	-0.036	-0.005	30.871	0.004	0.004	0.000	0.000	0.000	0.000
144	J	153	ASN	0	-0.015	-0.014	27.401	0.007	0.007	0.000	0.000	0.000	0.000
145	J	154	LEU	0	-0.028	-0.007	26.312	0.010	0.010	0.000	0.000	0.000	0.000
146	J	155	GLN	0	-0.038	-0.026	26.564	0.013	0.013	0.000	0.000	0.000	0.000
147	J	156	GLN	0	-0.044	-0.020	25.543	0.002	0.002	0.000	0.000	0.000	0.000
148	J	157	GLY	0	0.051	0.011	21.976	0.000	0.000	0.000	0.000	0.000	0.000
149	J	158	VAL	0	0.037	0.009	17.895	0.004	0.004	0.000	0.000	0.000	0.000
150	J	159	ASP	-1	-0.764	-0.816	19.595	0.116	0.116	0.000	0.000	0.000	0.000
151	J	160	ILE	0	-0.030	-0.014	21.556	-0.004	-0.004	0.000	0.000	0.000	0.000
152	J	161	ALA	0	0.010	0.019	16.666	-0.006	-0.006	0.000	0.000	0.000	0.000
153	J	162	LEU	0	0.008	0.009	16.124	0.001	0.001	0.000	0.000	0.000	0.000
154	J	163	SER	0	-0.078	-0.090	18.118	-0.015	-0.015	0.000	0.000	0.000	0.000
155	J	164	GLY	0	0.108	0.067	21.350	-0.015	-0.015	0.000	0.000	0.000	0.000
156	J	165	ARG	1	0.923	0.975	22.567	-0.059	-0.059	0.000	0.000	0.000	0.000
157	J	166	MET	0	-0.020	-0.022	25.965	-0.003	-0.003	0.000	0.000	0.000	0.000
158	J	167	ALA	0	-0.022	-0.022	28.975	-0.002	-0.002	0.000	0.000	0.000	0.000
159	J	168	THR	0	-0.027	-0.013	31.589	-0.005	-0.005	0.000	0.000	0.000	0.000
160	J	169	SER	0	-0.011	-0.007	29.743	0.002	0.002	0.000	0.000	0.000	0.000
161	J	170	GLY	0	0.069	0.026	31.682	0.003	0.003	0.000	0.000	0.000	0.000
162	J	171	MET	0	-0.091	-0.024	26.115	0.000	0.000	0.000	0.000	0.000	0.000
163	J	172	MET	0	-0.010	0.001	31.008	-0.005	-0.005	0.000	0.000	0.000	0.000
164	J	173	THR	0	-0.094	-0.092	28.734	-0.003	-0.003	0.000	0.000	0.000	0.000
165	J	174	GLU	-1	-0.848	-0.926	27.237	0.031	0.031	0.000	0.000	0.000	0.000
166	J	175	LEU	0	-0.014	-0.014	22.773	0.000	0.000	0.000	0.000	0.000	0.000
167	J	176	GLY	0	0.065	0.030	24.312	0.011	0.011	0.000	0.000	0.000	0.000
168	J	177	LYS	1	0.768	0.873	25.991	-0.032	-0.032	0.000	0.000	0.000	0.000
169	J	178	VAL	0	-0.017	-0.003	20.795	-0.002	-0.002	0.000	0.000	0.000	0.000
170	J	179	ASP	-1	-0.887	-0.938	19.645	0.050	0.050	0.000	0.000	0.000	0.000
171	J	180	GLY	0	-0.058	-0.030	19.438	0.015	0.015	0.000	0.000	0.000	0.000
172	J	181	ALA	0	0.035	0.026	13.904	-0.010	-0.010	0.000	0.000	0.000	0.000
173	J	182	MET	0	-0.066	-0.024	14.866	-0.008	-0.008	0.000	0.000	0.000	0.000
174	J	183	SER	0	-0.017	0.003	16.901	-0.015	-0.015	0.000	0.000	0.000	0.000
175	J	184	ILE	0	0.018	-0.001	18.986	0.005	0.005	0.000	0.000	0.000	0.000
176	J	185	ALA	0	0.042	0.080	21.746	-0.010	-0.010	0.000	0.000	0.000	0.000
177	J	186	HIS	0	0.006	-0.020	23.735	0.005	0.005	0.000	0.000	0.000	0.000
178	J	187	ALA	0	0.016	0.024	26.505	0.000	0.000	0.000	0.000	0.000	0.000
179	J	188	ILE	0	0.029	0.004	27.822	-0.004	-0.004	0.000	0.000	0.000	0.000
180	J	189	THR	0	0.031	0.014	29.425	0.003	0.003	0.000	0.000	0.000	0.000
181	J	190	THR	0	-0.045	-0.048	28.641	-0.004	-0.004	0.000	0.000	0.000	0.000
182	J	191	HIS	0	0.046	0.019	31.098	-0.001	-0.001	0.000	0.000	0.000	0.000
183	J	192	GLN	0	0.012	-0.001	34.850	0.000	0.000	0.000	0.000	0.000	0.000
184	J	193	VAL	0	-0.047	-0.027	37.010	0.001	0.001	0.000	0.000	0.000	0.000
185	J	194	ASP	-1	-0.906	-0.936	39.585	0.016	0.016	0.000	0.000	0.000	0.000
186	J	195	SER	0	-0.064	-0.045	42.287	0.002	0.002	0.000	0.000	0.000	0.000
187	J	196	ASP	-1	-0.900	-0.928	43.775	0.021	0.021	0.000	0.000	0.000	0.000
188	J	197	ILE	0	-0.023	-0.039	46.129	0.001	0.001	0.000	0.000	0.000	0.000
189	J	198	ASP	-1	-0.942	-0.963	48.436	0.022	0.022	0.000	0.000	0.000	0.000
190	J	199	TRP	0	-0.018	-0.010	50.174	0.000	0.000	0.000	0.000	0.000	0.000
191	J	200	PHE	0	0.006	0.012	50.648	0.000	0.000	0.000	0.000	0.000	0.000
192	J	201	THR	0	-0.002	-0.021	54.676	0.000	0.000	0.000	0.000	0.000	0.000
193	J	202	ALA	0	-0.009	-0.016	56.781	0.001	0.001	0.000	0.000	0.000	0.000
194	J	203	VAL	0	-0.010	0.005	58.713	-0.001	-0.001	0.000	0.000	0.000	0.000
195	J	204	ASP	-1	-0.850	-0.923	61.417	0.017	0.017	0.000	0.000	0.000	0.000
196	J	205	ASP	-1	-0.901	-0.952	62.707	0.018	0.018	0.000	0.000	0.000	0.000
197	J	206	LEU	0	-0.088	-0.043	65.323	0.000	0.000	0.000	0.000	0.000	0.000
198	J	207	GLN	0	-0.065	-0.043	67.732	-0.001	-0.001	0.000	0.000	0.000	0.000
199	J	208	GLU	-1	-0.902	-0.941	66.052	0.015	0.015	0.000	0.000	0.000	0.000
200	J	209	GLN	0	-0.085	-0.045	67.768	0.000	0.000	0.000	0.000	0.000	0.000
201	J	210	GLY	0	0.040	0.032	66.742	0.000	0.000	0.000	0.000	0.000	0.000
202	J	211	SER	0	-0.097	-0.049	66.712	0.000	0.000	0.000	0.000	0.000	0.000
203	J	212	ALA	0	0.012	0.010	62.769	0.000	0.000	0.000	0.000	0.000	0.000
204	J	213	HIS	0	-0.001	-0.005	58.209	-0.001	-0.001	0.000	0.000	0.000	0.000
205	J	214	LEU	0	-0.008	-0.011	57.420	0.001	0.001	0.000	0.000	0.000	0.000
206	J	215	GLY	0	-0.032	-0.002	54.608	0.000	0.000	0.000	0.000	0.000	0.000
207	J	216	THR	0	0.008	0.004	51.237	0.000	0.000	0.000	0.000	0.000	0.000
208	J	217	GLN	0	-0.087	-0.044	44.741	0.001	0.001	0.000	0.000	0.000	0.000
209	J	218	GLU	-1	-0.836	-0.920	43.480	0.022	0.022	0.000	0.000	0.000	0.000
210	J	219	PHE	0	-0.055	-0.039	42.255	0.002	0.002	0.000	0.000	0.000	0.000
211	J	220	SER	0	0.066	0.026	39.391	-0.001	-0.001	0.000	0.000	0.000	0.000
212	J	221	SER	0	0.003	0.008	38.053	0.002	0.002	0.000	0.000	0.000	0.000
213	J	222	GLY	0	-0.005	-0.010	35.329	-0.002	-0.002	0.000	0.000	0.000	0.000
214	J	223	VAL	0	-0.001	0.005	29.784	0.004	0.004	0.000	0.000	0.000	0.000
215	J	224	PHE	0	-0.007	-0.003	28.838	-0.003	-0.003	0.000	0.000	0.000	0.000
216	J	225	TYR	0	-0.022	-0.002	20.124	-0.001	-0.001	0.000	0.000	0.000	0.000
217	J	226	ARG	1	0.821	0.895	23.350	-0.084	-0.084	0.000	0.000	0.000	0.000
218	J	227	TYR	0	0.010	-0.011	15.521	-0.004	-0.004	0.000	0.000	0.000	0.000
219	J	228	ALA	0	-0.006	-0.009	17.989	-0.010	-0.010	0.000	0.000	0.000	0.000
220	J	229	ASN	0	-0.037	-0.008	13.817	0.016	0.016	0.000	0.000	0.000	0.000
221	J	230	ILE	0	0.034	0.009	11.352	-0.005	-0.005	0.000	0.000	0.000	0.000
222	J	231	ASN	0	0.046	0.031	10.626	-0.013	-0.013	0.000	0.000	0.000	0.000
223	J	232	LEU	0	0.039	0.014	5.407	0.065	0.065	0.000	0.000	0.000	0.000
224	J	233	ALA	0	0.051	0.032	7.682	0.154	0.154	0.000	0.000	0.000	0.000
225	J	234	GLN	0	0.025	0.018	8.833	0.044	0.044	0.000	0.000	0.000	0.000
226	J	235	LEU	0	-0.016	-0.001	11.107	0.000	0.000	0.000	0.000	0.000	0.000
227	J	236	GLN	0	-0.063	-0.049	6.757	0.095	0.095	0.000	0.000	0.000	0.000
228	J	237	GLU	-1	-0.946	-0.958	11.436	0.171	0.171	0.000	0.000	0.000	0.000
229	J	238	ASN	0	-0.098	-0.085	13.719	-0.056	-0.056	0.000	0.000	0.000	0.000
230	J	239	LEU	0	-0.012	-0.019	14.511	-0.037	-0.037	0.000	0.000	0.000	0.000
231	J	240	GLY	0	-0.053	-0.012	16.556	-0.007	-0.007	0.000	0.000	0.000	0.000
232	J	241	GLY	0	-0.009	-0.001	12.703	-0.008	-0.008	0.000	0.000	0.000	0.000
233	J	242	ALA	0	-0.016	0.012	12.091	0.073	0.073	0.000	0.000	0.000	0.000
234	J	243	SER	0	0.047	0.022	8.051	0.161	0.161	0.000	0.000	0.000	0.000
235	J	244	ARG	1	0.890	0.904	2.651	-3.949	-2.315	3.896	-1.221	-4.309	-0.002
236	J	245	GLU	-1	-0.841	-0.926	6.073	0.107	0.107	0.000	0.000	0.000	0.000
237	J	246	GLN	0	0.028	0.015	8.232	-0.023	-0.023	0.000	0.000	0.000	0.000
238	J	247	ALA	0	0.015	0.007	8.763	-0.088	-0.088	0.000	0.000	0.000	0.000
239	J	248	LEU	0	-0.011	0.001	5.772	-0.082	-0.082	0.000	0.000	0.000	0.000
240	J	249	GLU	-1	-0.908	-0.951	10.057	0.155	0.155	0.000	0.000	0.000	0.000
241	J	250	ILE	0	-0.023	-0.020	13.385	-0.040	-0.040	0.000	0.000	0.000	0.000
242	J	251	ALA	0	-0.001	-0.007	11.486	-0.037	-0.037	0.000	0.000	0.000	0.000
243	J	252	THR	0	0.004	0.002	13.297	-0.032	-0.032	0.000	0.000	0.000	0.000
244	J	253	HIS	0	0.006	0.006	15.188	-0.030	-0.030	0.000	0.000	0.000	0.000
245	J	254	VAL	0	0.023	0.001	16.336	-0.022	-0.022	0.000	0.000	0.000	0.000
246	J	255	VAL	0	-0.011	-0.006	14.675	-0.019	-0.019	0.000	0.000	0.000	0.000
247	J	256	HIS	0	0.031	0.011	17.654	-0.010	-0.010	0.000	0.000	0.000	0.000
248	J	257	MET	0	-0.026	0.000	20.684	-0.016	-0.016	0.000	0.000	0.000	0.000
249	J	258	LEU	0	-0.013	0.007	19.595	-0.014	-0.014	0.000	0.000	0.000	0.000
250	J	259	ALA	0	-0.004	-0.006	21.633	-0.009	-0.009	0.000	0.000	0.000	0.000
251	J	260	THR	0	-0.055	-0.030	23.313	-0.010	-0.010	0.000	0.000	0.000	0.000
252	J	261	GLU	-1	-0.926	-0.955	25.596	0.080	0.080	0.000	0.000	0.000	0.000
253	J	262	VAL	0	-0.021	-0.001	27.543	-0.001	-0.001	0.000	0.000	0.000	0.000
254	J	263	PRO	0	-0.032	-0.016	29.928	-0.001	-0.001	0.000	0.000	0.000	0.000
255	J	264	GLY	0	0.054	0.021	32.418	-0.001	-0.001	0.000	0.000	0.000	0.000
256	J	265	ALA	0	-0.052	-0.028	35.735	-0.002	-0.002	0.000	0.000	0.000	0.000
257	J	266	LYS	1	0.958	0.968	38.195	-0.029	-0.029	0.000	0.000	0.000	0.000
258	J	267	GLN	0	0.072	0.054	35.505	-0.003	-0.003	0.000	0.000	0.000	0.000
259	J	268	ARG	1	0.905	0.947	39.457	-0.041	-0.041	0.000	0.000	0.000	0.000
260	J	269	THR	0	0.008	-0.005	42.740	0.000	0.000	0.000	0.000	0.000	0.000
261	J	270	TYR	0	-0.011	0.009	41.305	-0.001	-0.001	0.000	0.000	0.000	0.000
262	J	271	ALA	0	-0.028	-0.002	39.419	0.001	0.001	0.000	0.000	0.000	0.000
263	J	272	ALA	0	0.034	0.036	35.983	0.000	0.000	0.000	0.000	0.000	0.000
264	J	273	PHE	0	-0.054	-0.040	34.401	0.003	0.003	0.000	0.000	0.000	0.000
265	J	274	ASN	0	0.035	0.013	32.280	-0.001	-0.001	0.000	0.000	0.000	0.000
266	J	275	PRO	0	0.043	0.027	28.500	0.003	0.003	0.000	0.000	0.000	0.000
267	J	276	ALA	0	-0.014	-0.021	24.880	-0.004	-0.004	0.000	0.000	0.000	0.000
268	J	277	ASP	-1	-0.865	-0.937	26.869	0.064	0.064	0.000	0.000	0.000	0.000
269	J	278	MET	0	-0.062	-0.018	21.300	0.002	0.002	0.000	0.000	0.000	0.000
270	J	279	VAL	0	0.004	-0.003	18.262	-0.001	-0.001	0.000	0.000	0.000	0.000
271	J	280	MET	0	0.003	0.013	15.322	-0.003	-0.003	0.000	0.000	0.000	0.000
272	J	281	VAL	0	-0.030	-0.009	11.245	-0.013	-0.013	0.000	0.000	0.000	0.000
273	J	282	ASN	0	0.026	-0.004	11.233	-0.064	-0.064	0.000	0.000	0.000	0.000
274	J	283	PHE	0	-0.019	-0.004	5.880	-0.029	-0.029	0.000	0.000	0.000	0.000
275	J	284	SER	0	-0.041	-0.060	7.951	-0.020	-0.020	0.000	0.000	0.000	0.000
276	J	285	ASP	-1	-0.809	-0.906	6.620	-1.849	-1.849	0.000	0.000	0.000	0.000
277	J	286	MET	0	-0.016	-0.003	9.039	-0.003	-0.003	0.000	0.000	0.000	0.000
278	J	287	PRO	0	-0.070	0.011	12.660	0.075	0.075	0.000	0.000	0.000	0.000
279	J	288	LEU	0	0.063	0.016	14.026	-0.009	-0.009	0.000	0.000	0.000	0.000
280	J	289	SER	0	-0.009	0.008	16.912	0.028	0.028	0.000	0.000	0.000	0.000
281	J	290	MET	0	-0.002	-0.016	18.134	-0.007	-0.007	0.000	0.000	0.000	0.000
282	J	291	ALA	0	0.058	0.018	21.368	-0.002	-0.002	0.000	0.000	0.000	0.000
283	J	292	ASN	0	0.014	0.000	24.340	0.000	0.000	0.000	0.000	0.000	0.000
284	J	293	ALA	0	-0.032	-0.004	24.539	-0.004	-0.004	0.000	0.000	0.000	0.000
285	J	294	PHE	0	-0.031	-0.020	25.160	-0.002	-0.002	0.000	0.000	0.000	0.000
286	J	295	GLU	-1	-0.922	-0.924	29.038	-0.003	-0.003	0.000	0.000	0.000	0.000
287	J	296	LYS	1	0.925	0.955	30.707	-0.010	-0.010	0.000	0.000	0.000	0.000
288	J	297	ALA	0	-0.034	-0.014	32.683	0.002	0.002	0.000	0.000	0.000	0.000
289	J	298	VAL	0	0.015	0.008	31.395	-0.002	-0.002	0.000	0.000	0.000	0.000
290	J	299	LYS	1	0.912	0.952	34.278	-0.014	-0.014	0.000	0.000	0.000	0.000
291	J	300	ALA	0	0.018	0.008	36.900	0.001	0.001	0.000	0.000	0.000	0.000
292	J	301	LYS	1	0.929	0.955	36.540	-0.023	-0.023	0.000	0.000	0.000	0.000
293	J	302	ASP	-1	-0.862	-0.906	37.897	0.025	0.025	0.000	0.000	0.000	0.000
294	J	303	GLY	0	0.018	0.013	37.453	0.002	0.002	0.000	0.000	0.000	0.000
295	J	304	PHE	0	0.045	-0.008	34.481	-0.001	-0.001	0.000	0.000	0.000	0.000
296	J	305	LEU	0	-0.001	0.022	29.768	0.001	0.001	0.000	0.000	0.000	0.000
297	J	306	GLN	0	0.091	0.038	30.865	0.002	0.002	0.000	0.000	0.000	0.000
298	J	307	PRO	0	-0.001	0.007	31.022	0.002	0.002	0.000	0.000	0.000	0.000
299	J	308	SER	0	-0.015	0.009	29.176	-0.001	-0.001	0.000	0.000	0.000	0.000
300	J	309	ILE	0	0.062	0.021	25.896	0.002	0.002	0.000	0.000	0.000	0.000
301	J	310	GLN	0	-0.010	0.015	26.306	0.004	0.004	0.000	0.000	0.000	0.000
302	J	311	ALA	0	-0.035	-0.022	27.348	0.000	0.000	0.000	0.000	0.000	0.000
303	J	312	PHE	0	-0.037	-0.019	19.139	-0.003	-0.003	0.000	0.000	0.000	0.000
304	J	313	ASN	0	0.097	0.039	22.571	0.013	0.013	0.000	0.000	0.000	0.000
305	J	314	GLN	0	0.061	0.016	22.887	0.001	0.001	0.000	0.000	0.000	0.000
306	J	315	TYR	0	-0.040	-0.013	21.570	-0.012	-0.012	0.000	0.000	0.000	0.000
307	J	316	TRP	0	0.038	0.007	13.853	-0.009	-0.009	0.000	0.000	0.000	0.000
308	J	317	ASP	-1	-0.818	-0.931	19.849	0.064	0.064	0.000	0.000	0.000	0.000
309	J	318	ARG	1	0.856	0.945	21.537	-0.012	-0.012	0.000	0.000	0.000	0.000
310	J	319	VAL	0	-0.022	-0.022	19.626	-0.012	-0.012	0.000	0.000	0.000	0.000
311	J	320	ALA	0	0.026	0.030	15.845	-0.015	-0.015	0.000	0.000	0.000	0.000
312	J	321	ASN	0	0.006	-0.005	14.926	-0.026	-0.026	0.000	0.000	0.000	0.000
313	J	322	GLY	0	0.033	0.025	15.772	-0.027	-0.027	0.000	0.000	0.000	0.000
314	J	323	TYR	0	-0.085	-0.048	17.197	-0.022	-0.022	0.000	0.000	0.000	0.000
315	J	324	GLY	0	0.019	0.021	13.431	-0.020	-0.020	0.000	0.000	0.000	0.000
316	J	325	LEU	0	-0.068	-0.030	11.699	-0.016	-0.016	0.000	0.000	0.000	0.000
317	J	326	ASN	0	-0.066	-0.046	9.304	0.038	0.038	0.000	0.000	0.000	0.000
318	J	327	GLY	0	0.069	0.032	6.831	0.085	0.085	0.000	0.000	0.000	0.000
319	J	328	ALA	0	-0.012	0.014	6.762	-0.413	-0.413	0.000	0.000	0.000	0.000
320	J	329	ALA	0	0.015	-0.013	8.684	-0.050	-0.050	0.000	0.000	0.000	0.000
321	J	330	ALA	0	-0.005	0.008	12.126	-0.052	-0.052	0.000	0.000	0.000	0.000
322	J	331	GLN	0	0.004	-0.025	14.834	-0.006	-0.006	0.000	0.000	0.000	0.000
323	J	332	PHE	0	-0.023	-0.009	18.311	-0.009	-0.009	0.000	0.000	0.000	0.000
324	J	333	SER	0	0.010	-0.017	20.926	0.001	0.001	0.000	0.000	0.000	0.000
325	J	334	LEU	0	-0.007	0.013	24.445	-0.003	-0.003	0.000	0.000	0.000	0.000
326	J	335	SER	0	-0.018	-0.009	28.012	-0.007	-0.007	0.000	0.000	0.000	0.000
327	J	336	ASP	-1	-0.902	-0.940	28.107	0.061	0.061	0.000	0.000	0.000	0.000
328	J	337	VAL	0	-0.094	-0.046	28.754	-0.006	-0.006	0.000	0.000	0.000	0.000
329	J	338	ASP	-1	-0.911	-0.964	28.402	0.046	0.046	0.000	0.000	0.000	0.000
330	J	339	PRO	0	-0.006	0.001	24.180	0.004	0.004	0.000	0.000	0.000	0.000
331	J	340	ILE	0	-0.024	0.002	19.427	-0.004	-0.004	0.000	0.000	0.000	0.000
332	J	341	THR	0	-0.026	-0.022	17.534	-0.004	-0.004	0.000	0.000	0.000	0.000
333	J	342	ALA	0	0.011	0.003	19.086	0.018	0.018	0.000	0.000	0.000	0.000
334	J	343	GLN	0	-0.062	-0.036	14.336	-0.012	-0.012	0.000	0.000	0.000	0.000
335	J	344	VAL	0	-0.023	0.005	14.293	0.066	0.066	0.000	0.000	0.000	0.000
336	J	345	LYS	1	0.947	0.983	14.672	-0.208	-0.208	0.000	0.000	0.000	0.000
337	J	346	GLN	0	0.035	0.014	16.617	0.010	0.010	0.000	0.000	0.000	0.000
338	J	347	MET	0	-0.056	-0.032	15.203	-0.005	-0.005	0.000	0.000	0.000	0.000
339	J	348	PRO	0	0.070	0.039	20.350	-0.005	-0.005	0.000	0.000	0.000	0.000
340	J	349	THR	0	-0.024	-0.011	22.165	-0.007	-0.007	0.000	0.000	0.000	0.000
341	J	350	LEU	0	0.071	0.043	19.717	0.012	0.012	0.000	0.000	0.000	0.000
342	J	351	GLU	-1	-0.844	-0.946	19.378	0.143	0.143	0.000	0.000	0.000	0.000
343	J	352	GLN	0	0.021	0.002	18.813	0.010	0.010	0.000	0.000	0.000	0.000
344	J	353	LEU	0	0.060	0.039	15.007	0.016	0.016	0.000	0.000	0.000	0.000
345	J	354	LYS	1	0.847	0.937	14.661	-0.106	-0.106	0.000	0.000	0.000	0.000
346	J	355	SER	0	-0.057	-0.028	14.228	0.021	0.021	0.000	0.000	0.000	0.000
347	J	356	TRP	0	-0.017	-0.001	10.411	0.008	0.008	0.000	0.000	0.000	0.000
348	J	357	VAL	0	-0.015	-0.014	10.099	0.058	0.058	0.000	0.000	0.000	0.000
349	J	358	ARG	1	0.891	0.949	9.509	-0.131	-0.131	0.000	0.000	0.000	0.000
350	J	359	ASN	0	-0.015	-0.008	8.781	0.001	0.001	0.000	0.000	0.000	0.000
351	J	360	ASN	0	0.025	0.003	2.833	-2.134	-1.249	0.074	-0.322	-0.637	-0.001
352	J	361	GLY	0	0.034	0.027	5.952	0.593	0.593	0.000	0.000	0.000	0.000
353	J	362	GLU	-1	-0.990	-0.991	6.924	0.167	0.167	0.000	0.000	0.000	0.000

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