FMO DATABASE

FMODB ID: 53KYZ

Calculation Name: 4U7U-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	353
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5137628.568695
FMO2-HF: Nuclear repulsion	4999273.196103
FMO2-HF: Total energy	-138355.372592
FMO2-MP2: Total energy	-138753.462607

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(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.
-6.786	-1.765	4.673	-3.183	-6.511	0.004

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 : -0.001 / q_NPA : 0.004

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	-0.004	-0.013	3.805	-0.337	2.154	-0.024	-1.250	-1.217	0.007
4	J	4	PHE	0	0.002	-0.001	5.989	0.728	0.728	0.000	0.000	0.000	0.000
5	J	5	ILE	0	0.007	0.017	8.069	-0.213	-0.213	0.000	0.000	0.000	0.000
6	J	6	ASN	0	-0.022	-0.007	9.961	0.208	0.208	0.000	0.000	0.000	0.000
7	J	7	ILE	0	0.010	-0.002	13.146	0.028	0.028	0.000	0.000	0.000	0.000
8	J	8	HIS	0	0.007	0.011	14.800	0.064	0.064	0.000	0.000	0.000	0.000
9	J	9	VAL	0	0.005	-0.007	19.021	0.016	0.016	0.000	0.000	0.000	0.000
10	J	10	LEU	0	-0.021	0.001	22.150	-0.003	-0.003	0.000	0.000	0.000	0.000
11	J	11	ILE	0	0.004	-0.003	25.524	0.008	0.008	0.000	0.000	0.000	0.000
12	J	12	SER	0	0.019	0.018	28.258	-0.004	-0.004	0.000	0.000	0.000	0.000
13	J	13	HIS	0	-0.081	-0.040	31.235	0.000	0.000	0.000	0.000	0.000	0.000
14	J	14	SER	0	0.046	0.020	34.565	-0.002	-0.002	0.000	0.000	0.000	0.000
15	J	15	PRO	0	0.012	-0.004	38.190	-0.001	-0.001	0.000	0.000	0.000	0.000
16	J	16	SER	0	-0.001	-0.007	37.698	0.002	0.002	0.000	0.000	0.000	0.000
17	J	17	CYS	0	0.024	0.004	39.116	-0.003	-0.003	0.000	0.000	0.000	0.000
18	J	18	LEU	0	0.009	0.025	32.973	0.002	0.002	0.000	0.000	0.000	0.000
19	J	19	ASN	0	-0.032	-0.047	34.290	-0.004	-0.004	0.000	0.000	0.000	0.000
20	J	20	ARG	1	0.943	0.971	36.605	0.032	0.032	0.000	0.000	0.000	0.000
21	J	21	ASP	-1	-0.839	-0.917	39.288	-0.050	-0.050	0.000	0.000	0.000	0.000
22	J	22	ASP	-1	-0.936	-0.965	40.991	-0.042	-0.042	0.000	0.000	0.000	0.000
23	J	23	MET	0	0.000	-0.002	44.094	0.004	0.004	0.000	0.000	0.000	0.000
24	J	24	ASN	0	-0.071	-0.027	44.124	0.002	0.002	0.000	0.000	0.000	0.000
25	J	25	MET	0	0.046	0.029	43.694	0.001	0.001	0.000	0.000	0.000	0.000
26	J	26	GLN	0	0.008	0.018	37.366	-0.001	-0.001	0.000	0.000	0.000	0.000
27	J	27	LYS	1	0.850	0.935	35.163	0.060	0.060	0.000	0.000	0.000	0.000
28	J	28	ASP	-1	-0.767	-0.869	36.952	-0.079	-0.079	0.000	0.000	0.000	0.000
29	J	29	ALA	0	0.000	0.000	33.293	-0.004	-0.004	0.000	0.000	0.000	0.000
30	J	30	ILE	0	0.017	0.021	35.354	0.001	0.001	0.000	0.000	0.000	0.000
31	J	31	PHE	0	0.045	0.023	27.319	-0.004	-0.004	0.000	0.000	0.000	0.000
32	J	32	GLY	0	0.071	0.041	32.652	0.005	0.005	0.000	0.000	0.000	0.000
33	J	33	GLY	0	-0.058	-0.022	33.740	0.005	0.005	0.000	0.000	0.000	0.000
34	J	34	LYS	1	0.865	0.931	36.127	0.095	0.095	0.000	0.000	0.000	0.000
35	J	35	ARG	1	0.843	0.900	36.162	0.062	0.062	0.000	0.000	0.000	0.000
36	J	36	ARG	1	0.753	0.866	31.181	0.125	0.125	0.000	0.000	0.000	0.000
37	J	37	VAL	0	0.049	0.042	35.254	0.001	0.001	0.000	0.000	0.000	0.000
38	J	38	ARG	1	0.811	0.883	31.276	0.087	0.087	0.000	0.000	0.000	0.000
39	J	39	ILE	0	-0.020	-0.005	30.292	0.009	0.009	0.000	0.000	0.000	0.000
40	J	40	SER	0	-0.071	-0.042	29.741	-0.006	-0.006	0.000	0.000	0.000	0.000
41	J	41	SER	0	0.017	-0.013	25.119	0.009	0.009	0.000	0.000	0.000	0.000
42	J	42	GLN	0	0.056	0.010	27.133	-0.002	-0.002	0.000	0.000	0.000	0.000
43	J	43	SER	0	-0.043	-0.013	29.203	0.009	0.009	0.000	0.000	0.000	0.000
44	J	44	LEU	0	0.065	0.028	24.911	0.008	0.008	0.000	0.000	0.000	0.000
45	J	45	LYS	1	0.925	0.972	21.930	0.075	0.075	0.000	0.000	0.000	0.000
46	J	46	ARG	1	0.910	0.953	25.920	0.033	0.033	0.000	0.000	0.000	0.000
47	J	47	ALA	0	-0.033	-0.015	28.341	0.009	0.009	0.000	0.000	0.000	0.000
48	J	48	MET	0	0.029	0.025	22.110	0.006	0.006	0.000	0.000	0.000	0.000
49	J	49	ARG	1	0.794	0.879	25.028	-0.002	-0.002	0.000	0.000	0.000	0.000
50	J	50	LYS	1	0.866	0.927	26.163	0.002	0.002	0.000	0.000	0.000	0.000
51	J	51	SER	0	0.010	0.024	26.413	0.005	0.005	0.000	0.000	0.000	0.000
52	J	52	GLY	0	0.043	0.004	28.756	0.005	0.005	0.000	0.000	0.000	0.000
53	J	53	TYR	0	0.010	-0.019	20.887	0.004	0.004	0.000	0.000	0.000	0.000
54	J	54	TYR	0	0.064	-0.007	21.731	0.008	0.008	0.000	0.000	0.000	0.000
55	J	55	ALA	0	-0.033	-0.018	24.512	0.012	0.012	0.000	0.000	0.000	0.000
56	J	56	GLN	0	-0.003	0.003	25.652	0.007	0.007	0.000	0.000	0.000	0.000
57	J	57	ASN	0	-0.051	-0.030	21.108	0.018	0.018	0.000	0.000	0.000	0.000
58	J	58	ILE	0	-0.041	-0.009	18.748	0.013	0.013	0.000	0.000	0.000	0.000
59	J	59	GLY	0	-0.041	-0.022	21.952	0.012	0.012	0.000	0.000	0.000	0.000
60	J	60	GLU	-1	-0.880	-0.918	24.670	0.074	0.074	0.000	0.000	0.000	0.000
61	J	61	SER	0	0.008	0.019	19.247	0.015	0.015	0.000	0.000	0.000	0.000
62	J	62	SER	0	0.046	0.010	19.393	-0.002	-0.002	0.000	0.000	0.000	0.000
63	J	63	LEU	0	-0.029	-0.016	15.204	-0.003	-0.003	0.000	0.000	0.000	0.000
64	J	64	ARG	1	0.786	0.892	19.838	-0.094	-0.094	0.000	0.000	0.000	0.000
65	J	65	THR	0	0.000	0.020	22.762	-0.015	-0.015	0.000	0.000	0.000	0.000
66	J	66	ILE	0	0.007	0.005	22.091	0.019	0.019	0.000	0.000	0.000	0.000
67	J	67	HIS	0	0.007	0.005	23.811	-0.025	-0.025	0.000	0.000	0.000	0.000
68	J	68	LEU	0	0.058	0.012	25.802	0.010	0.010	0.000	0.000	0.000	0.000
69	J	69	ALA	0	0.010	0.016	28.095	0.003	0.003	0.000	0.000	0.000	0.000
70	J	70	GLN	0	-0.008	-0.022	23.527	0.006	0.006	0.000	0.000	0.000	0.000
71	J	71	LEU	0	0.029	0.014	21.628	0.015	0.015	0.000	0.000	0.000	0.000
72	J	72	ARG	1	0.927	0.969	25.205	-0.136	-0.136	0.000	0.000	0.000	0.000
73	J	73	ASP	-1	-0.824	-0.914	25.851	0.147	0.147	0.000	0.000	0.000	0.000
74	J	74	VAL	0	0.040	0.025	20.841	-0.011	-0.011	0.000	0.000	0.000	0.000
75	J	75	LEU	0	0.018	0.003	24.152	-0.009	-0.009	0.000	0.000	0.000	0.000
76	J	76	ARG	1	0.806	0.889	26.430	-0.126	-0.126	0.000	0.000	0.000	0.000
77	J	77	GLN	0	-0.017	-0.020	26.704	-0.008	-0.008	0.000	0.000	0.000	0.000
78	J	78	LYS	1	0.916	0.977	19.738	-0.214	-0.214	0.000	0.000	0.000	0.000
79	J	79	LEU	0	-0.009	-0.007	26.017	-0.012	-0.012	0.000	0.000	0.000	0.000
80	J	80	GLY	0	0.036	0.028	29.582	-0.008	-0.008	0.000	0.000	0.000	0.000
81	J	81	GLU	-1	-0.872	-0.917	28.573	0.082	0.082	0.000	0.000	0.000	0.000
82	J	82	ARG	1	0.759	0.857	28.029	-0.083	-0.083	0.000	0.000	0.000	0.000
83	J	83	PHE	0	-0.004	0.000	32.513	-0.005	-0.005	0.000	0.000	0.000	0.000
84	J	84	ASP	-1	-0.777	-0.885	35.002	0.061	0.061	0.000	0.000	0.000	0.000
85	J	85	GLN	0	0.031	-0.018	33.404	0.001	0.001	0.000	0.000	0.000	0.000
86	J	86	LYS	1	0.838	0.940	35.937	-0.050	-0.050	0.000	0.000	0.000	0.000
87	J	87	ILE	0	-0.017	0.013	35.859	0.001	0.001	0.000	0.000	0.000	0.000
88	J	88	ILE	0	0.009	0.009	31.460	0.001	0.001	0.000	0.000	0.000	0.000
89	J	89	ASP	-1	-0.828	-0.914	33.880	0.099	0.099	0.000	0.000	0.000	0.000
90	J	90	LYS	1	0.830	0.927	35.651	-0.047	-0.047	0.000	0.000	0.000	0.000
91	J	91	THR	0	0.028	-0.010	34.612	-0.003	-0.003	0.000	0.000	0.000	0.000
92	J	92	LEU	0	0.016	0.001	29.837	-0.001	-0.001	0.000	0.000	0.000	0.000
93	J	93	ALA	0	0.007	0.030	33.775	0.002	0.002	0.000	0.000	0.000	0.000
94	J	94	LEU	0	-0.035	-0.004	36.671	-0.003	-0.003	0.000	0.000	0.000	0.000
95	J	95	LEU	0	-0.033	-0.012	32.139	-0.002	-0.002	0.000	0.000	0.000	0.000
96	J	96	SER	0	-0.070	-0.045	32.849	-0.001	-0.001	0.000	0.000	0.000	0.000
97	J	97	GLY	0	-0.039	-0.008	34.723	0.000	0.000	0.000	0.000	0.000	0.000
98	J	107	SER	0	-0.031	-0.034	22.875	-0.011	-0.011	0.000	0.000	0.000	0.000
99	J	108	ALA	0	-0.015	0.002	20.015	0.019	0.019	0.000	0.000	0.000	0.000
100	J	109	ASP	-1	-0.924	-0.962	16.816	0.416	0.416	0.000	0.000	0.000	0.000
101	J	110	ALA	0	-0.013	0.003	16.032	0.004	0.004	0.000	0.000	0.000	0.000
102	J	111	VAL	0	-0.022	-0.029	18.006	-0.022	-0.022	0.000	0.000	0.000	0.000
103	J	112	THR	0	0.000	0.014	18.702	0.011	0.011	0.000	0.000	0.000	0.000
104	J	113	PRO	0	0.076	0.032	18.219	-0.020	-0.020	0.000	0.000	0.000	0.000
105	J	114	TRP	0	0.085	0.034	21.240	-0.015	-0.015	0.000	0.000	0.000	0.000
106	J	115	VAL	0	-0.025	-0.006	23.144	-0.010	-0.010	0.000	0.000	0.000	0.000
107	J	116	VAL	0	0.003	-0.005	22.865	-0.009	-0.009	0.000	0.000	0.000	0.000
108	J	117	GLY	0	0.027	0.018	25.346	-0.009	-0.009	0.000	0.000	0.000	0.000
109	J	118	GLU	-1	-0.746	-0.849	27.239	0.035	0.035	0.000	0.000	0.000	0.000
110	J	119	ILE	0	-0.031	-0.015	28.014	-0.005	-0.005	0.000	0.000	0.000	0.000
111	J	120	ALA	0	0.005	0.006	29.523	-0.005	-0.005	0.000	0.000	0.000	0.000
112	J	121	TRP	0	0.056	0.031	31.243	-0.004	-0.004	0.000	0.000	0.000	0.000
113	J	122	PHE	0	0.024	-0.010	32.737	-0.004	-0.004	0.000	0.000	0.000	0.000
114	J	123	CYS	0	-0.056	-0.023	33.763	0.000	0.000	0.000	0.000	0.000	0.000
115	J	124	GLU	-1	-0.895	-0.943	35.421	0.028	0.028	0.000	0.000	0.000	0.000
116	J	125	GLN	0	-0.056	-0.033	37.260	-0.006	-0.006	0.000	0.000	0.000	0.000
117	J	126	VAL	0	-0.046	-0.021	38.481	-0.003	-0.003	0.000	0.000	0.000	0.000
118	J	127	ALA	0	0.007	0.003	39.683	-0.002	-0.002	0.000	0.000	0.000	0.000
119	J	128	LYS	1	0.834	0.919	41.376	-0.027	-0.027	0.000	0.000	0.000	0.000
120	J	129	ALA	0	0.002	0.005	43.316	-0.003	-0.003	0.000	0.000	0.000	0.000
121	J	130	GLU	-1	-0.839	-0.922	43.316	0.047	0.047	0.000	0.000	0.000	0.000
122	J	131	ALA	0	-0.035	-0.008	45.744	-0.001	-0.001	0.000	0.000	0.000	0.000
123	J	132	ASP	-1	-0.887	-0.945	47.616	0.022	0.022	0.000	0.000	0.000	0.000
124	J	133	ASN	0	-0.076	-0.043	49.406	0.001	0.001	0.000	0.000	0.000	0.000
125	J	134	LEU	0	-0.017	0.009	46.747	-0.001	-0.001	0.000	0.000	0.000	0.000
126	J	135	ASP	-1	-0.800	-0.907	48.537	0.034	0.034	0.000	0.000	0.000	0.000
127	J	136	ASP	-1	-0.745	-0.877	45.089	0.044	0.044	0.000	0.000	0.000	0.000
128	J	137	LYS	1	0.823	0.906	46.179	-0.034	-0.034	0.000	0.000	0.000	0.000
129	J	138	LYS	1	0.885	0.925	47.871	-0.027	-0.027	0.000	0.000	0.000	0.000
130	J	139	LEU	0	0.065	0.044	42.196	-0.001	-0.001	0.000	0.000	0.000	0.000
131	J	140	LEU	0	0.031	0.002	41.806	0.000	0.000	0.000	0.000	0.000	0.000
132	J	141	LYS	1	0.871	0.946	44.186	-0.023	-0.023	0.000	0.000	0.000	0.000
133	J	142	VAL	0	-0.076	-0.042	44.015	-0.002	-0.002	0.000	0.000	0.000	0.000
134	J	143	LEU	0	0.041	0.035	39.146	-0.001	-0.001	0.000	0.000	0.000	0.000
135	J	144	LYS	1	0.851	0.917	40.326	-0.029	-0.029	0.000	0.000	0.000	0.000
136	J	145	GLU	-1	-0.829	-0.913	40.059	0.031	0.031	0.000	0.000	0.000	0.000
137	J	146	ASP	-1	-0.827	-0.914	36.415	0.032	0.032	0.000	0.000	0.000	0.000
138	J	147	ILE	0	0.001	0.004	35.381	0.005	0.005	0.000	0.000	0.000	0.000
139	J	148	ALA	0	-0.038	-0.022	35.483	0.005	0.005	0.000	0.000	0.000	0.000
140	J	149	ALA	0	0.034	0.016	33.972	0.003	0.003	0.000	0.000	0.000	0.000
141	J	150	ILE	0	0.002	0.015	29.394	0.004	0.004	0.000	0.000	0.000	0.000
142	J	151	ARG	1	0.871	0.918	30.605	-0.055	-0.055	0.000	0.000	0.000	0.000
143	J	152	VAL	0	-0.030	-0.003	31.090	0.005	0.005	0.000	0.000	0.000	0.000
144	J	153	ASN	0	-0.048	-0.047	27.579	0.003	0.003	0.000	0.000	0.000	0.000
145	J	154	LEU	0	-0.020	-0.004	26.134	0.008	0.008	0.000	0.000	0.000	0.000
146	J	155	GLN	0	-0.032	-0.020	26.569	0.017	0.017	0.000	0.000	0.000	0.000
147	J	156	GLN	0	-0.052	-0.022	25.532	-0.002	-0.002	0.000	0.000	0.000	0.000
148	J	157	GLY	0	0.049	0.010	21.999	-0.007	-0.007	0.000	0.000	0.000	0.000
149	J	158	VAL	0	0.043	0.005	17.561	-0.004	-0.004	0.000	0.000	0.000	0.000
150	J	159	ASP	-1	-0.782	-0.835	19.624	0.018	0.018	0.000	0.000	0.000	0.000
151	J	160	ILE	0	-0.026	-0.012	21.650	-0.018	-0.018	0.000	0.000	0.000	0.000
152	J	161	ALA	0	0.005	0.018	16.855	-0.016	-0.016	0.000	0.000	0.000	0.000
153	J	162	LEU	0	0.015	0.010	16.281	-0.022	-0.022	0.000	0.000	0.000	0.000
154	J	163	SER	0	-0.042	-0.052	18.227	-0.044	-0.044	0.000	0.000	0.000	0.000
155	J	164	GLY	0	0.105	0.065	21.507	-0.022	-0.022	0.000	0.000	0.000	0.000
156	J	165	ARG	1	0.900	0.969	22.818	0.007	0.007	0.000	0.000	0.000	0.000
157	J	166	MET	0	-0.009	-0.013	26.191	-0.010	-0.010	0.000	0.000	0.000	0.000
158	J	167	ALA	0	-0.009	-0.014	29.180	-0.001	-0.001	0.000	0.000	0.000	0.000
159	J	168	THR	0	-0.034	-0.019	31.845	-0.002	-0.002	0.000	0.000	0.000	0.000
160	J	169	SER	0	-0.009	-0.009	29.921	0.003	0.003	0.000	0.000	0.000	0.000
161	J	170	GLY	0	0.047	0.019	31.882	0.006	0.006	0.000	0.000	0.000	0.000
162	J	171	MET	0	-0.070	-0.015	26.090	0.003	0.003	0.000	0.000	0.000	0.000
163	J	172	MET	0	-0.015	-0.006	31.031	-0.009	-0.009	0.000	0.000	0.000	0.000
164	J	173	THR	0	-0.073	-0.059	28.504	-0.005	-0.005	0.000	0.000	0.000	0.000
165	J	174	GLU	-1	-0.814	-0.894	27.070	-0.024	-0.024	0.000	0.000	0.000	0.000
166	J	175	LEU	0	-0.005	-0.011	22.936	-0.006	-0.006	0.000	0.000	0.000	0.000
167	J	176	GLY	0	0.079	0.037	24.174	0.009	0.009	0.000	0.000	0.000	0.000
168	J	177	LYS	1	0.743	0.852	25.846	0.020	0.020	0.000	0.000	0.000	0.000
169	J	178	VAL	0	-0.013	-0.004	20.704	-0.007	-0.007	0.000	0.000	0.000	0.000
170	J	179	ASP	-1	-0.877	-0.931	19.718	-0.081	-0.081	0.000	0.000	0.000	0.000
171	J	180	GLY	0	-0.061	-0.038	19.569	0.020	0.020	0.000	0.000	0.000	0.000
172	J	181	ALA	0	0.033	0.027	14.133	-0.027	-0.027	0.000	0.000	0.000	0.000
173	J	182	MET	0	-0.063	-0.016	15.154	-0.061	-0.061	0.000	0.000	0.000	0.000
174	J	183	SER	0	-0.014	0.004	17.110	0.033	0.033	0.000	0.000	0.000	0.000
175	J	184	ILE	0	-0.013	-0.025	19.029	-0.022	-0.022	0.000	0.000	0.000	0.000
176	J	185	ALA	0	0.026	0.043	21.784	0.012	0.012	0.000	0.000	0.000	0.000
177	J	186	HIS	0	0.005	-0.015	23.717	0.022	0.022	0.000	0.000	0.000	0.000
178	J	187	ALA	0	0.017	0.027	26.478	-0.012	-0.012	0.000	0.000	0.000	0.000
179	J	188	ILE	0	0.027	0.004	27.794	0.012	0.012	0.000	0.000	0.000	0.000
180	J	189	THR	0	0.032	0.014	29.325	-0.005	-0.005	0.000	0.000	0.000	0.000
181	J	190	THR	0	-0.031	-0.035	28.045	-0.002	-0.002	0.000	0.000	0.000	0.000
182	J	191	HIS	0	0.023	0.011	30.649	-0.003	-0.003	0.000	0.000	0.000	0.000
183	J	192	GLN	0	0.040	0.019	34.353	-0.003	-0.003	0.000	0.000	0.000	0.000
184	J	193	VAL	0	-0.038	-0.021	36.822	0.001	0.001	0.000	0.000	0.000	0.000
185	J	194	ASP	-1	-0.915	-0.944	39.330	-0.061	-0.061	0.000	0.000	0.000	0.000
186	J	195	SER	0	-0.076	-0.057	42.500	-0.001	-0.001	0.000	0.000	0.000	0.000
187	J	196	ASP	-1	-0.904	-0.928	43.739	-0.044	-0.044	0.000	0.000	0.000	0.000
188	J	197	ILE	0	-0.031	-0.045	46.098	-0.001	-0.001	0.000	0.000	0.000	0.000
189	J	198	ASP	-1	-0.895	-0.925	48.243	-0.028	-0.028	0.000	0.000	0.000	0.000
190	J	199	TRP	0	-0.009	-0.012	50.146	0.001	0.001	0.000	0.000	0.000	0.000
191	J	200	PHE	0	0.007	0.009	50.576	0.001	0.001	0.000	0.000	0.000	0.000
192	J	201	THR	0	0.008	-0.014	54.654	0.000	0.000	0.000	0.000	0.000	0.000
193	J	202	ALA	0	-0.015	-0.018	56.762	0.000	0.000	0.000	0.000	0.000	0.000
194	J	203	VAL	0	-0.006	0.006	58.697	0.000	0.000	0.000	0.000	0.000	0.000
195	J	204	ASP	-1	-0.830	-0.914	61.403	-0.010	-0.010	0.000	0.000	0.000	0.000
196	J	205	ASP	-1	-0.919	-0.960	62.519	-0.009	-0.009	0.000	0.000	0.000	0.000
197	J	206	LEU	0	-0.085	-0.041	65.310	0.001	0.001	0.000	0.000	0.000	0.000
198	J	207	GLN	0	-0.073	-0.043	67.716	0.000	0.000	0.000	0.000	0.000	0.000
199	J	208	GLU	-1	-0.894	-0.941	65.982	-0.011	-0.011	0.000	0.000	0.000	0.000
200	J	209	GLN	0	-0.084	-0.046	67.748	-0.001	-0.001	0.000	0.000	0.000	0.000
201	J	210	GLY	0	0.048	0.034	66.704	0.000	0.000	0.000	0.000	0.000	0.000
202	J	211	SER	0	-0.082	-0.046	66.683	-0.001	-0.001	0.000	0.000	0.000	0.000
203	J	212	ALA	0	-0.020	0.001	62.762	0.000	0.000	0.000	0.000	0.000	0.000
204	J	213	HIS	0	0.013	-0.001	58.273	0.000	0.000	0.000	0.000	0.000	0.000
205	J	214	LEU	0	-0.013	-0.010	57.401	0.000	0.000	0.000	0.000	0.000	0.000
206	J	215	GLY	0	-0.029	-0.001	54.590	0.000	0.000	0.000	0.000	0.000	0.000
207	J	216	THR	0	0.006	0.004	51.210	0.000	0.000	0.000	0.000	0.000	0.000
208	J	217	GLN	0	-0.060	-0.022	44.607	0.002	0.002	0.000	0.000	0.000	0.000
209	J	218	GLU	-1	-0.773	-0.865	43.230	-0.054	-0.054	0.000	0.000	0.000	0.000
210	J	219	PHE	0	-0.023	-0.016	42.227	0.000	0.000	0.000	0.000	0.000	0.000
211	J	220	SER	0	0.066	0.017	39.452	-0.002	-0.002	0.000	0.000	0.000	0.000
212	J	221	SER	0	-0.009	0.002	38.017	0.001	0.001	0.000	0.000	0.000	0.000
213	J	222	GLY	0	0.001	-0.010	35.291	-0.002	-0.002	0.000	0.000	0.000	0.000
214	J	223	VAL	0	-0.006	0.001	29.498	0.001	0.001	0.000	0.000	0.000	0.000
215	J	224	PHE	0	-0.001	-0.003	28.871	-0.006	-0.006	0.000	0.000	0.000	0.000
216	J	225	TYR	0	-0.001	0.002	19.727	-0.002	-0.002	0.000	0.000	0.000	0.000
217	J	226	ARG	1	0.786	0.874	23.254	0.088	0.088	0.000	0.000	0.000	0.000
218	J	227	TYR	0	0.000	-0.004	15.610	0.016	0.016	0.000	0.000	0.000	0.000
219	J	228	ALA	0	0.000	-0.006	18.025	0.027	0.027	0.000	0.000	0.000	0.000
220	J	229	ASN	0	-0.041	-0.016	13.778	-0.027	-0.027	0.000	0.000	0.000	0.000
221	J	230	ILE	0	0.030	0.008	11.685	0.084	0.084	0.000	0.000	0.000	0.000
222	J	231	ASN	0	0.045	0.030	10.812	-0.216	-0.216	0.000	0.000	0.000	0.000
223	J	232	LEU	0	0.033	0.015	5.684	0.183	0.183	0.000	0.000	0.000	0.000
224	J	233	ALA	0	0.051	0.034	7.488	0.270	0.270	0.000	0.000	0.000	0.000
225	J	234	GLN	0	0.021	0.020	8.765	0.066	0.066	0.000	0.000	0.000	0.000
226	J	235	LEU	0	0.004	-0.001	11.299	0.033	0.033	0.000	0.000	0.000	0.000
227	J	236	GLN	0	-0.041	-0.038	6.725	0.156	0.156	0.000	0.000	0.000	0.000
228	J	237	GLU	-1	-0.930	-0.953	11.609	0.166	0.166	0.000	0.000	0.000	0.000
229	J	238	ASN	0	-0.103	-0.075	13.633	-0.035	-0.035	0.000	0.000	0.000	0.000
230	J	239	LEU	0	-0.023	-0.019	13.977	-0.046	-0.046	0.000	0.000	0.000	0.000
231	J	240	GLY	0	-0.041	-0.009	16.563	0.003	0.003	0.000	0.000	0.000	0.000
232	J	241	GLY	0	-0.020	-0.006	12.613	0.005	0.005	0.000	0.000	0.000	0.000
233	J	242	ALA	0	-0.034	0.005	11.989	0.098	0.098	0.000	0.000	0.000	0.000
234	J	243	SER	0	0.016	-0.026	7.947	0.150	0.150	0.000	0.000	0.000	0.000
235	J	244	ARG	1	0.879	0.917	2.444	-2.685	-1.254	4.672	-1.448	-4.655	-0.001
236	J	245	GLU	-1	-0.818	-0.893	5.589	0.446	0.446	0.000	0.000	0.000	0.000
237	J	246	GLN	0	0.030	0.018	8.086	-0.086	-0.086	0.000	0.000	0.000	0.000
238	J	247	ALA	0	0.010	0.009	8.591	-0.125	-0.125	0.000	0.000	0.000	0.000
239	J	248	LEU	0	-0.003	0.006	5.586	-0.170	-0.170	0.000	0.000	0.000	0.000
240	J	249	GLU	-1	-0.788	-0.852	9.873	0.078	0.078	0.000	0.000	0.000	0.000
241	J	250	ILE	0	-0.019	-0.016	13.131	-0.062	-0.062	0.000	0.000	0.000	0.000
242	J	251	ALA	0	0.009	-0.004	11.341	-0.046	-0.046	0.000	0.000	0.000	0.000
243	J	252	THR	0	-0.003	-0.007	13.153	-0.047	-0.047	0.000	0.000	0.000	0.000
244	J	253	HIS	0	0.020	0.027	15.142	-0.046	-0.046	0.000	0.000	0.000	0.000
245	J	254	VAL	0	-0.008	-0.009	16.161	-0.015	-0.015	0.000	0.000	0.000	0.000
246	J	255	VAL	0	-0.021	-0.011	14.478	-0.020	-0.020	0.000	0.000	0.000	0.000
247	J	256	HIS	0	0.055	0.036	17.639	-0.001	-0.001	0.000	0.000	0.000	0.000
248	J	257	MET	0	-0.016	0.004	20.518	-0.002	-0.002	0.000	0.000	0.000	0.000
249	J	258	LEU	0	-0.011	0.006	19.350	-0.001	-0.001	0.000	0.000	0.000	0.000
250	J	259	ALA	0	-0.005	0.002	21.544	-0.008	-0.008	0.000	0.000	0.000	0.000
251	J	260	THR	0	-0.027	-0.033	23.288	0.004	0.004	0.000	0.000	0.000	0.000
252	J	261	GLU	-1	-0.920	-0.932	25.359	-0.015	-0.015	0.000	0.000	0.000	0.000
253	J	262	VAL	0	-0.004	0.005	27.530	-0.013	-0.013	0.000	0.000	0.000	0.000
254	J	263	PRO	0	-0.041	-0.023	29.926	0.006	0.006	0.000	0.000	0.000	0.000
255	J	264	GLY	0	0.056	0.022	32.407	0.002	0.002	0.000	0.000	0.000	0.000
256	J	265	ALA	0	-0.065	-0.033	35.726	0.003	0.003	0.000	0.000	0.000	0.000
257	J	266	LYS	1	0.923	0.932	38.183	0.029	0.029	0.000	0.000	0.000	0.000
258	J	267	GLN	0	0.087	0.070	35.055	0.000	0.000	0.000	0.000	0.000	0.000
259	J	268	ARG	1	0.892	0.941	39.677	0.014	0.014	0.000	0.000	0.000	0.000
260	J	269	THR	0	0.001	-0.011	42.727	0.001	0.001	0.000	0.000	0.000	0.000
261	J	270	TYR	0	-0.058	-0.027	41.374	0.000	0.000	0.000	0.000	0.000	0.000
262	J	271	ALA	0	-0.030	0.001	39.377	-0.002	-0.002	0.000	0.000	0.000	0.000
263	J	272	ALA	0	0.031	0.025	36.004	0.000	0.000	0.000	0.000	0.000	0.000
264	J	273	PHE	0	-0.048	-0.039	34.371	-0.003	-0.003	0.000	0.000	0.000	0.000
265	J	274	ASN	0	0.037	0.017	32.341	0.001	0.001	0.000	0.000	0.000	0.000
266	J	275	PRO	0	0.042	0.026	28.383	-0.002	-0.002	0.000	0.000	0.000	0.000
267	J	276	ALA	0	-0.009	-0.016	24.842	-0.004	-0.004	0.000	0.000	0.000	0.000
268	J	277	ASP	-1	-0.858	-0.936	26.832	-0.065	-0.065	0.000	0.000	0.000	0.000
269	J	278	MET	0	-0.069	-0.015	20.610	-0.003	-0.003	0.000	0.000	0.000	0.000
270	J	279	VAL	0	0.005	-0.001	18.290	-0.008	-0.008	0.000	0.000	0.000	0.000
271	J	280	MET	0	-0.004	0.011	14.431	0.015	0.015	0.000	0.000	0.000	0.000
272	J	281	VAL	0	-0.022	-0.005	11.226	-0.022	-0.022	0.000	0.000	0.000	0.000
273	J	282	ASN	0	0.055	0.005	10.344	0.100	0.100	0.000	0.000	0.000	0.000
274	J	283	PHE	0	0.000	0.007	5.473	0.031	0.031	0.000	0.000	0.000	0.000
275	J	284	SER	0	-0.014	-0.025	7.730	-0.044	-0.044	0.000	0.000	0.000	0.000
276	J	285	ASP	-1	-0.750	-0.876	6.119	-4.542	-4.542	0.000	0.000	0.000	0.000
277	J	286	MET	0	-0.017	0.004	8.770	0.252	0.252	0.000	0.000	0.000	0.000
278	J	287	PRO	0	-0.050	-0.005	12.359	-0.003	-0.003	0.000	0.000	0.000	0.000
279	J	288	LEU	0	0.045	0.010	13.854	0.090	0.090	0.000	0.000	0.000	0.000
280	J	289	SER	0	-0.015	0.000	16.413	0.020	0.020	0.000	0.000	0.000	0.000
281	J	290	MET	0	-0.005	-0.008	16.849	-0.001	-0.001	0.000	0.000	0.000	0.000
282	J	291	ALA	0	0.063	0.027	20.665	0.027	0.027	0.000	0.000	0.000	0.000
283	J	292	ASN	0	-0.060	-0.041	23.574	0.010	0.010	0.000	0.000	0.000	0.000
284	J	293	ALA	0	-0.019	-0.001	23.536	0.012	0.012	0.000	0.000	0.000	0.000
285	J	294	PHE	0	-0.033	-0.022	24.460	0.017	0.017	0.000	0.000	0.000	0.000
286	J	295	GLU	-1	-0.870	-0.911	28.155	-0.173	-0.173	0.000	0.000	0.000	0.000
287	J	296	LYS	1	0.922	0.955	29.876	0.131	0.131	0.000	0.000	0.000	0.000
288	J	297	ALA	0	-0.030	-0.010	31.747	-0.002	-0.002	0.000	0.000	0.000	0.000
289	J	298	VAL	0	0.011	0.005	30.542	0.004	0.004	0.000	0.000	0.000	0.000
290	J	299	LYS	1	0.924	0.958	33.470	0.086	0.086	0.000	0.000	0.000	0.000
291	J	300	ALA	0	0.009	0.007	36.048	-0.002	-0.002	0.000	0.000	0.000	0.000
292	J	301	LYS	1	0.896	0.942	33.824	0.088	0.088	0.000	0.000	0.000	0.000
293	J	302	ASP	-1	-0.868	-0.915	37.081	-0.058	-0.058	0.000	0.000	0.000	0.000
294	J	303	GLY	0	0.020	0.015	36.937	0.000	0.000	0.000	0.000	0.000	0.000
295	J	304	PHE	0	0.044	-0.008	34.066	-0.004	-0.004	0.000	0.000	0.000	0.000
296	J	305	LEU	0	0.000	0.029	29.320	-0.008	-0.008	0.000	0.000	0.000	0.000
297	J	306	GLN	0	0.085	0.036	30.278	-0.010	-0.010	0.000	0.000	0.000	0.000
298	J	307	PRO	0	-0.008	-0.002	30.192	-0.008	-0.008	0.000	0.000	0.000	0.000
299	J	308	SER	0	-0.006	0.000	28.579	-0.010	-0.010	0.000	0.000	0.000	0.000
300	J	309	ILE	0	0.049	0.009	25.001	-0.014	-0.014	0.000	0.000	0.000	0.000
301	J	310	GLN	0	-0.009	0.002	25.390	-0.008	-0.008	0.000	0.000	0.000	0.000
302	J	311	ALA	0	-0.013	-0.013	26.345	-0.010	-0.010	0.000	0.000	0.000	0.000
303	J	312	PHE	0	-0.030	-0.021	18.461	-0.018	-0.018	0.000	0.000	0.000	0.000
304	J	313	ASN	0	0.075	0.033	21.576	-0.035	-0.035	0.000	0.000	0.000	0.000
305	J	314	GLN	0	0.052	0.010	21.877	-0.013	-0.013	0.000	0.000	0.000	0.000
306	J	315	TYR	0	-0.033	-0.009	20.194	0.001	0.001	0.000	0.000	0.000	0.000
307	J	316	TRP	0	0.030	0.005	12.452	-0.030	-0.030	0.000	0.000	0.000	0.000
308	J	317	ASP	-1	-0.786	-0.887	18.880	-0.246	-0.246	0.000	0.000	0.000	0.000
309	J	318	ARG	1	0.862	0.951	20.680	0.216	0.216	0.000	0.000	0.000	0.000
310	J	319	VAL	0	-0.030	-0.026	19.060	0.001	0.001	0.000	0.000	0.000	0.000
311	J	320	ALA	0	0.027	0.036	14.910	-0.039	-0.039	0.000	0.000	0.000	0.000
312	J	321	ASN	0	0.027	0.007	14.320	-0.121	-0.121	0.000	0.000	0.000	0.000
313	J	322	GLY	0	0.009	0.016	15.347	-0.041	-0.041	0.000	0.000	0.000	0.000
314	J	323	TYR	0	-0.073	-0.046	16.694	0.020	0.020	0.000	0.000	0.000	0.000
315	J	324	GLY	0	0.017	0.021	13.052	-0.043	-0.043	0.000	0.000	0.000	0.000
316	J	325	LEU	0	-0.078	-0.033	10.919	-0.160	-0.160	0.000	0.000	0.000	0.000
317	J	326	ASN	0	-0.065	-0.046	9.084	0.109	0.109	0.000	0.000	0.000	0.000
318	J	327	GLY	0	0.071	0.030	5.842	-0.540	-0.540	0.000	0.000	0.000	0.000
319	J	328	ALA	0	-0.028	0.009	5.818	0.291	0.291	0.000	0.000	0.000	0.000
320	J	329	ALA	0	0.027	-0.008	7.786	-0.137	-0.137	0.000	0.000	0.000	0.000
321	J	330	ALA	0	-0.009	0.004	11.208	0.077	0.077	0.000	0.000	0.000	0.000
322	J	331	GLN	0	0.015	-0.022	14.243	-0.031	-0.031	0.000	0.000	0.000	0.000
323	J	332	PHE	0	-0.023	-0.006	17.810	0.024	0.024	0.000	0.000	0.000	0.000
324	J	333	SER	0	0.017	-0.013	20.724	-0.018	-0.018	0.000	0.000	0.000	0.000
325	J	334	LEU	0	-0.003	0.013	24.138	0.008	0.008	0.000	0.000	0.000	0.000
326	J	335	SER	0	-0.016	-0.010	27.775	0.005	0.005	0.000	0.000	0.000	0.000
327	J	336	ASP	-1	-0.908	-0.941	27.474	-0.059	-0.059	0.000	0.000	0.000	0.000
328	J	337	VAL	0	-0.079	-0.043	27.932	0.003	0.003	0.000	0.000	0.000	0.000
329	J	338	ASP	-1	-0.889	-0.932	27.484	-0.111	-0.111	0.000	0.000	0.000	0.000
330	J	339	PRO	0	-0.007	-0.006	23.243	-0.009	-0.009	0.000	0.000	0.000	0.000
331	J	340	ILE	0	-0.035	0.002	18.268	-0.008	-0.008	0.000	0.000	0.000	0.000
332	J	341	THR	0	-0.049	-0.070	16.647	0.013	0.013	0.000	0.000	0.000	0.000
333	J	342	ALA	0	0.000	0.001	18.172	0.000	0.000	0.000	0.000	0.000	0.000
334	J	343	GLN	0	-0.050	-0.029	13.441	0.035	0.035	0.000	0.000	0.000	0.000
335	J	344	VAL	0	-0.024	0.007	13.432	-0.013	-0.013	0.000	0.000	0.000	0.000
336	J	345	LYS	1	0.952	0.987	14.153	-0.033	-0.033	0.000	0.000	0.000	0.000
337	J	346	GLN	0	0.017	-0.003	15.893	-0.004	-0.004	0.000	0.000	0.000	0.000
338	J	347	MET	0	-0.053	-0.032	15.118	0.035	0.035	0.000	0.000	0.000	0.000
339	J	348	PRO	0	0.064	0.034	20.076	-0.008	-0.008	0.000	0.000	0.000	0.000
340	J	349	THR	0	-0.035	-0.013	22.147	0.002	0.002	0.000	0.000	0.000	0.000
341	J	350	LEU	0	0.067	0.043	19.519	0.001	0.001	0.000	0.000	0.000	0.000
342	J	351	GLU	-1	-0.804	-0.921	19.351	0.050	0.050	0.000	0.000	0.000	0.000
343	J	352	GLN	0	0.019	0.004	18.813	0.005	0.005	0.000	0.000	0.000	0.000
344	J	353	LEU	0	0.039	0.026	14.814	0.020	0.020	0.000	0.000	0.000	0.000
345	J	354	LYS	1	0.804	0.892	14.632	-0.027	-0.027	0.000	0.000	0.000	0.000
346	J	355	SER	0	-0.050	-0.025	14.213	0.021	0.021	0.000	0.000	0.000	0.000
347	J	356	TRP	0	-0.007	-0.003	10.023	0.030	0.030	0.000	0.000	0.000	0.000
348	J	357	VAL	0	-0.008	-0.007	10.144	0.034	0.034	0.000	0.000	0.000	0.000
349	J	358	ARG	1	0.808	0.871	9.503	-0.110	-0.110	0.000	0.000	0.000	0.000
350	J	359	ASN	0	-0.038	-0.016	8.579	0.040	0.040	0.000	0.000	0.000	0.000
351	J	360	ASN	0	-0.010	-0.020	3.561	-2.532	-1.433	0.025	-0.485	-0.639	-0.002
352	J	361	GLY	0	0.062	0.045	5.915	0.237	0.237	0.000	0.000	0.000	0.000
353	J	362	GLU	-1	-0.964	-0.978	7.023	1.511	1.511	0.000	0.000	0.000	0.000

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