FMO DATABASE

FMODB ID: 82ZGY

Calculation Name: 4U7U-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4U7U

Chain ID: E

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	OptH
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	363
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5444479.18024
FMO2-HF: Nuclear repulsion	5302489.534518
FMO2-HF: Total energy	-141989.645722
FMO2-MP2: Total energy	-142398.503352

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(E:1:MET)

Summations of interaction energy for fragment #1(E: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.
-10.295	-4.515	4.359	-3.278	-6.86	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.009

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	E	3	ASN	0	0.026	0.003	3.560	-0.479	2.577	-0.007	-1.542	-1.507	0.008
4	E	4	PHE	0	-0.004	0.000	5.850	0.739	0.739	0.000	0.000	0.000	0.000
5	E	5	ILE	0	0.020	0.022	8.327	-0.132	-0.132	0.000	0.000	0.000	0.000
6	E	6	ASN	0	-0.049	-0.021	10.287	0.116	0.116	0.000	0.000	0.000	0.000
7	E	7	ILE	0	0.040	0.020	13.812	0.014	0.014	0.000	0.000	0.000	0.000
8	E	8	HIS	0	0.045	0.032	16.464	0.030	0.030	0.000	0.000	0.000	0.000
9	E	9	VAL	0	0.007	0.000	19.968	0.010	0.010	0.000	0.000	0.000	0.000
10	E	10	LEU	0	-0.023	0.003	23.143	-0.004	-0.004	0.000	0.000	0.000	0.000
11	E	11	ILE	0	-0.001	-0.004	26.598	0.005	0.005	0.000	0.000	0.000	0.000
12	E	12	SER	0	0.007	0.004	29.112	-0.003	-0.003	0.000	0.000	0.000	0.000
13	E	13	HIS	0	-0.036	-0.006	30.901	0.001	0.001	0.000	0.000	0.000	0.000
14	E	14	SER	0	0.051	0.023	35.341	-0.002	-0.002	0.000	0.000	0.000	0.000
15	E	15	PRO	0	0.004	-0.012	38.821	0.000	0.000	0.000	0.000	0.000	0.000
16	E	16	SER	0	0.003	-0.001	38.087	0.003	0.003	0.000	0.000	0.000	0.000
17	E	17	CYS	0	0.043	0.010	39.531	-0.003	-0.003	0.000	0.000	0.000	0.000
18	E	18	LEU	0	-0.022	0.011	33.433	0.003	0.003	0.000	0.000	0.000	0.000
19	E	19	ASN	0	-0.070	-0.056	33.858	-0.002	-0.002	0.000	0.000	0.000	0.000
20	E	20	ARG	1	0.917	0.979	36.587	0.011	0.011	0.000	0.000	0.000	0.000
21	E	21	ASP	-1	-0.870	-0.943	38.980	-0.028	-0.028	0.000	0.000	0.000	0.000
22	E	22	ASP	-1	-0.917	-0.952	40.833	-0.023	-0.023	0.000	0.000	0.000	0.000
23	E	23	MET	0	0.016	0.011	43.832	0.003	0.003	0.000	0.000	0.000	0.000
24	E	24	ASN	0	-0.073	-0.041	43.666	0.001	0.001	0.000	0.000	0.000	0.000
25	E	25	MET	0	0.067	0.034	43.648	0.001	0.001	0.000	0.000	0.000	0.000
26	E	26	GLN	0	-0.020	-0.010	39.030	-0.001	-0.001	0.000	0.000	0.000	0.000
27	E	27	LYS	1	0.888	0.962	34.976	0.031	0.031	0.000	0.000	0.000	0.000
28	E	28	ASP	-1	-0.827	-0.898	36.670	-0.050	-0.050	0.000	0.000	0.000	0.000
29	E	29	ALA	0	0.005	-0.015	33.734	-0.001	-0.001	0.000	0.000	0.000	0.000
30	E	30	ILE	0	0.013	0.020	35.645	0.000	0.000	0.000	0.000	0.000	0.000
31	E	31	PHE	0	-0.001	-0.009	28.558	-0.003	-0.003	0.000	0.000	0.000	0.000
32	E	32	GLY	0	0.080	0.051	33.964	0.004	0.004	0.000	0.000	0.000	0.000
33	E	33	GLY	0	-0.069	-0.020	35.213	0.004	0.004	0.000	0.000	0.000	0.000
34	E	34	LYS	1	0.864	0.922	37.443	0.071	0.071	0.000	0.000	0.000	0.000
35	E	35	ARG	1	0.899	0.955	37.322	0.041	0.041	0.000	0.000	0.000	0.000
36	E	36	ARG	1	0.762	0.860	32.204	0.092	0.092	0.000	0.000	0.000	0.000
37	E	37	VAL	0	0.069	0.037	35.225	0.002	0.002	0.000	0.000	0.000	0.000
38	E	38	ARG	1	0.836	0.884	31.409	0.051	0.051	0.000	0.000	0.000	0.000
39	E	39	ILE	0	-0.033	-0.002	30.312	0.007	0.007	0.000	0.000	0.000	0.000
40	E	40	SER	0	-0.053	-0.029	29.626	-0.002	-0.002	0.000	0.000	0.000	0.000
41	E	41	SER	0	0.107	0.035	25.495	0.002	0.002	0.000	0.000	0.000	0.000
42	E	42	GLN	0	-0.019	-0.011	26.745	0.005	0.005	0.000	0.000	0.000	0.000
43	E	43	SER	0	-0.039	-0.014	28.827	0.011	0.011	0.000	0.000	0.000	0.000
44	E	44	LEU	0	0.092	0.047	25.382	0.007	0.007	0.000	0.000	0.000	0.000
45	E	45	LYS	1	0.971	0.993	23.782	0.029	0.029	0.000	0.000	0.000	0.000
46	E	46	ARG	1	0.890	0.937	26.005	-0.007	-0.007	0.000	0.000	0.000	0.000
47	E	47	ALA	0	-0.010	-0.001	28.268	0.006	0.006	0.000	0.000	0.000	0.000
48	E	48	MET	0	0.041	0.017	20.968	0.000	0.000	0.000	0.000	0.000	0.000
49	E	49	ARG	1	0.922	0.961	25.902	-0.027	-0.027	0.000	0.000	0.000	0.000
50	E	50	LYS	1	0.863	0.928	26.802	-0.041	-0.041	0.000	0.000	0.000	0.000
51	E	51	SER	0	0.023	0.045	26.729	0.000	0.000	0.000	0.000	0.000	0.000
52	E	52	GLY	0	0.061	0.021	29.345	0.006	0.006	0.000	0.000	0.000	0.000
53	E	53	TYR	0	0.024	-0.007	20.296	0.001	0.001	0.000	0.000	0.000	0.000
54	E	54	TYR	0	0.013	-0.008	22.644	0.015	0.015	0.000	0.000	0.000	0.000
55	E	55	ALA	0	-0.004	-0.005	24.920	0.013	0.013	0.000	0.000	0.000	0.000
56	E	56	GLN	0	-0.047	0.001	26.250	0.000	0.000	0.000	0.000	0.000	0.000
57	E	57	ASN	0	-0.042	-0.025	21.109	0.000	0.000	0.000	0.000	0.000	0.000
58	E	58	ILE	0	-0.060	-0.029	20.061	0.023	0.023	0.000	0.000	0.000	0.000
59	E	59	GLY	0	0.032	0.024	22.034	0.017	0.017	0.000	0.000	0.000	0.000
60	E	60	GLU	-1	-0.918	-0.956	25.083	0.077	0.077	0.000	0.000	0.000	0.000
61	E	61	SER	0	-0.097	-0.039	26.298	0.003	0.003	0.000	0.000	0.000	0.000
62	E	62	SER	0	-0.059	-0.075	27.190	-0.009	-0.009	0.000	0.000	0.000	0.000
63	E	63	LEU	0	-0.010	-0.005	28.929	-0.007	-0.007	0.000	0.000	0.000	0.000
64	E	64	ARG	1	0.852	0.923	26.351	-0.043	-0.043	0.000	0.000	0.000	0.000
65	E	65	THR	0	0.025	0.003	33.553	-0.005	-0.005	0.000	0.000	0.000	0.000
66	E	66	ILE	0	0.051	0.022	36.952	0.000	0.000	0.000	0.000	0.000	0.000
67	E	67	HIS	0	-0.045	-0.016	39.668	-0.001	-0.001	0.000	0.000	0.000	0.000
68	E	68	LEU	0	0.055	0.018	39.017	0.003	0.003	0.000	0.000	0.000	0.000
69	E	69	ALA	0	0.019	0.034	42.108	0.002	0.002	0.000	0.000	0.000	0.000
70	E	70	GLN	0	0.100	0.034	42.823	0.003	0.003	0.000	0.000	0.000	0.000
71	E	71	LEU	0	-0.052	-0.018	36.507	0.002	0.002	0.000	0.000	0.000	0.000
72	E	72	ARG	1	0.825	0.892	40.385	-0.028	-0.028	0.000	0.000	0.000	0.000
73	E	73	ASP	-1	-0.828	-0.898	42.616	0.037	0.037	0.000	0.000	0.000	0.000
74	E	74	VAL	0	-0.038	-0.020	38.403	0.002	0.002	0.000	0.000	0.000	0.000
75	E	75	LEU	0	-0.021	-0.020	35.923	0.004	0.004	0.000	0.000	0.000	0.000
76	E	76	ARG	1	0.767	0.845	39.545	-0.036	-0.036	0.000	0.000	0.000	0.000
77	E	77	GLN	0	-0.004	0.002	40.870	0.004	0.004	0.000	0.000	0.000	0.000
78	E	78	LYS	1	0.896	0.956	35.001	-0.075	-0.075	0.000	0.000	0.000	0.000
79	E	79	LEU	0	-0.023	-0.031	34.906	0.007	0.007	0.000	0.000	0.000	0.000
80	E	80	GLY	0	0.032	0.022	38.829	0.002	0.002	0.000	0.000	0.000	0.000
81	E	81	GLU	-1	-0.967	-0.979	40.176	0.064	0.064	0.000	0.000	0.000	0.000
82	E	82	ARG	1	0.843	0.930	32.351	-0.100	-0.100	0.000	0.000	0.000	0.000
83	E	83	PHE	0	-0.013	-0.009	35.134	0.003	0.003	0.000	0.000	0.000	0.000
84	E	84	ASP	-1	-0.840	-0.907	41.102	0.054	0.054	0.000	0.000	0.000	0.000
85	E	85	GLN	0	0.020	-0.003	43.476	0.001	0.001	0.000	0.000	0.000	0.000
86	E	86	LYS	1	0.997	0.982	44.744	-0.044	-0.044	0.000	0.000	0.000	0.000
87	E	87	ILE	0	0.046	0.051	40.170	-0.001	-0.001	0.000	0.000	0.000	0.000
88	E	88	ILE	0	0.018	0.020	39.921	0.001	0.001	0.000	0.000	0.000	0.000
89	E	89	ASP	-1	-0.803	-0.901	40.741	0.043	0.043	0.000	0.000	0.000	0.000
90	E	90	LYS	1	0.909	0.967	41.715	-0.045	-0.045	0.000	0.000	0.000	0.000
91	E	91	THR	0	0.022	-0.021	36.064	0.000	0.000	0.000	0.000	0.000	0.000
92	E	92	LEU	0	-0.014	0.002	37.879	0.000	0.000	0.000	0.000	0.000	0.000
93	E	93	ALA	0	0.003	-0.003	39.096	-0.002	-0.002	0.000	0.000	0.000	0.000
94	E	94	LEU	0	-0.048	-0.017	38.132	-0.003	-0.003	0.000	0.000	0.000	0.000
95	E	95	LEU	0	-0.021	-0.012	33.095	-0.001	-0.001	0.000	0.000	0.000	0.000
96	E	96	SER	0	-0.038	-0.016	35.829	-0.004	-0.004	0.000	0.000	0.000	0.000
97	E	97	GLY	0	-0.025	-0.011	38.229	-0.004	-0.004	0.000	0.000	0.000	0.000
98	E	98	LYS	1	0.819	0.913	40.613	-0.024	-0.024	0.000	0.000	0.000	0.000
99	E	99	SER	0	0.001	-0.004	43.470	0.002	0.002	0.000	0.000	0.000	0.000
100	E	100	VAL	0	-0.032	-0.022	42.921	-0.002	-0.002	0.000	0.000	0.000	0.000
101	E	101	ASP	-1	-0.869	-0.912	46.123	0.026	0.026	0.000	0.000	0.000	0.000
102	E	102	GLU	-1	-0.839	-0.904	48.713	0.035	0.035	0.000	0.000	0.000	0.000
103	E	103	ALA	0	0.017	0.003	50.256	-0.001	-0.001	0.000	0.000	0.000	0.000
104	E	104	GLU	-1	-0.894	-0.932	49.894	0.020	0.020	0.000	0.000	0.000	0.000
105	E	105	LYS	1	0.900	0.938	47.316	-0.015	-0.015	0.000	0.000	0.000	0.000
106	E	106	ILE	0	0.021	0.012	44.509	-0.001	-0.001	0.000	0.000	0.000	0.000
107	E	107	SER	0	-0.054	-0.022	43.969	0.001	0.001	0.000	0.000	0.000	0.000
108	E	108	ALA	0	0.024	0.012	38.997	0.000	0.000	0.000	0.000	0.000	0.000
109	E	109	ASP	-1	-0.820	-0.913	38.694	0.013	0.013	0.000	0.000	0.000	0.000
110	E	110	ALA	0	-0.016	-0.024	36.403	-0.004	-0.004	0.000	0.000	0.000	0.000
111	E	111	VAL	0	-0.056	-0.015	34.737	0.004	0.004	0.000	0.000	0.000	0.000
112	E	112	THR	0	0.016	0.020	32.549	-0.002	-0.002	0.000	0.000	0.000	0.000
113	E	113	PRO	0	-0.058	-0.048	28.446	0.001	0.001	0.000	0.000	0.000	0.000
114	E	114	TRP	0	0.037	0.024	30.739	0.004	0.004	0.000	0.000	0.000	0.000
115	E	115	VAL	0	0.055	0.028	26.071	-0.002	-0.002	0.000	0.000	0.000	0.000
116	E	116	VAL	0	0.030	0.014	29.372	0.000	0.000	0.000	0.000	0.000	0.000
117	E	117	GLY	0	0.042	0.023	28.161	0.000	0.000	0.000	0.000	0.000	0.000
118	E	118	GLU	-1	-0.735	-0.866	26.740	0.109	0.109	0.000	0.000	0.000	0.000
119	E	119	ILE	0	-0.011	-0.008	28.985	-0.002	-0.002	0.000	0.000	0.000	0.000
120	E	120	ALA	0	0.013	0.011	31.503	-0.004	-0.004	0.000	0.000	0.000	0.000
121	E	121	TRP	0	0.094	0.051	27.698	-0.008	-0.008	0.000	0.000	0.000	0.000
122	E	122	PHE	0	0.002	-0.026	29.556	-0.003	-0.003	0.000	0.000	0.000	0.000
123	E	123	CYS	0	-0.046	0.000	33.165	-0.008	-0.008	0.000	0.000	0.000	0.000
124	E	124	GLU	-1	-0.931	-0.963	31.929	0.120	0.120	0.000	0.000	0.000	0.000
125	E	125	GLN	0	-0.058	-0.030	31.915	-0.005	-0.005	0.000	0.000	0.000	0.000
126	E	126	VAL	0	0.009	-0.009	35.092	-0.004	-0.004	0.000	0.000	0.000	0.000
127	E	127	ALA	0	0.003	0.007	38.233	-0.004	-0.004	0.000	0.000	0.000	0.000
128	E	128	LYS	1	0.918	0.959	32.659	-0.115	-0.115	0.000	0.000	0.000	0.000
129	E	129	ALA	0	-0.017	-0.016	38.901	-0.003	-0.003	0.000	0.000	0.000	0.000
130	E	130	GLU	-1	-0.938	-0.964	40.522	0.046	0.046	0.000	0.000	0.000	0.000
131	E	131	ALA	0	-0.063	-0.021	42.704	-0.003	-0.003	0.000	0.000	0.000	0.000
132	E	132	ASP	-1	-0.960	-0.971	41.446	0.067	0.067	0.000	0.000	0.000	0.000
133	E	133	ASN	0	-0.074	-0.038	44.476	-0.002	-0.002	0.000	0.000	0.000	0.000
134	E	134	LEU	0	-0.033	0.005	39.185	-0.002	-0.002	0.000	0.000	0.000	0.000
135	E	135	ASP	-1	-0.842	-0.926	43.668	0.040	0.040	0.000	0.000	0.000	0.000
136	E	136	ASP	-1	-0.785	-0.915	40.960	0.048	0.048	0.000	0.000	0.000	0.000
137	E	137	LYS	1	0.905	0.934	39.246	-0.028	-0.028	0.000	0.000	0.000	0.000
138	E	138	LYS	1	0.879	0.940	38.330	-0.043	-0.043	0.000	0.000	0.000	0.000
139	E	139	LEU	0	0.093	0.064	35.681	0.004	0.004	0.000	0.000	0.000	0.000
140	E	140	LEU	0	0.000	-0.007	33.327	0.005	0.005	0.000	0.000	0.000	0.000
141	E	141	LYS	1	0.874	0.929	33.489	-0.062	-0.062	0.000	0.000	0.000	0.000
142	E	142	VAL	0	0.036	0.011	32.925	0.002	0.002	0.000	0.000	0.000	0.000
143	E	143	LEU	0	0.020	0.009	30.813	0.007	0.007	0.000	0.000	0.000	0.000
144	E	144	LYS	1	0.857	0.928	29.020	-0.046	-0.046	0.000	0.000	0.000	0.000
145	E	145	GLU	-1	-1.008	-0.986	27.784	0.101	0.101	0.000	0.000	0.000	0.000
146	E	146	ASP	-1	-0.857	-0.932	23.750	0.210	0.210	0.000	0.000	0.000	0.000
147	E	147	ILE	0	0.039	0.010	22.412	0.002	0.002	0.000	0.000	0.000	0.000
148	E	148	ALA	0	0.024	0.021	19.898	0.003	0.003	0.000	0.000	0.000	0.000
149	E	149	ALA	0	0.018	0.012	21.459	0.017	0.017	0.000	0.000	0.000	0.000
150	E	150	ILE	0	-0.042	-0.031	23.981	-0.006	-0.006	0.000	0.000	0.000	0.000
151	E	151	ARG	1	0.806	0.872	19.949	-0.139	-0.139	0.000	0.000	0.000	0.000
152	E	152	VAL	0	0.059	0.043	19.521	0.017	0.017	0.000	0.000	0.000	0.000
153	E	153	ASN	0	-0.045	-0.027	21.119	0.000	0.000	0.000	0.000	0.000	0.000
154	E	154	LEU	0	-0.094	-0.028	20.786	-0.020	-0.020	0.000	0.000	0.000	0.000
155	E	155	GLN	0	-0.001	-0.007	18.064	0.005	0.005	0.000	0.000	0.000	0.000
156	E	156	GLN	0	-0.032	-0.015	20.949	0.005	0.005	0.000	0.000	0.000	0.000
157	E	157	GLY	0	0.011	-0.013	23.118	-0.023	-0.023	0.000	0.000	0.000	0.000
158	E	158	VAL	0	0.089	0.058	18.445	-0.008	-0.008	0.000	0.000	0.000	0.000
159	E	159	ASP	-1	-0.804	-0.871	20.323	0.079	0.079	0.000	0.000	0.000	0.000
160	E	160	ILE	0	-0.054	-0.046	22.391	-0.020	-0.020	0.000	0.000	0.000	0.000
161	E	161	ALA	0	0.036	0.041	17.818	-0.013	-0.013	0.000	0.000	0.000	0.000
162	E	162	LEU	0	0.012	0.008	16.221	-0.011	-0.011	0.000	0.000	0.000	0.000
163	E	163	SER	0	-0.071	-0.042	18.711	-0.037	-0.037	0.000	0.000	0.000	0.000
164	E	164	GLY	0	0.033	0.034	21.500	-0.018	-0.018	0.000	0.000	0.000	0.000
165	E	165	ARG	1	0.728	0.826	22.627	-0.085	-0.085	0.000	0.000	0.000	0.000
166	E	166	MET	0	-0.005	0.013	26.011	-0.003	-0.003	0.000	0.000	0.000	0.000
167	E	167	ALA	0	-0.028	-0.008	28.459	0.003	0.003	0.000	0.000	0.000	0.000
168	E	168	THR	0	0.000	-0.016	31.058	-0.003	-0.003	0.000	0.000	0.000	0.000
169	E	169	SER	0	0.004	0.009	34.579	-0.001	-0.001	0.000	0.000	0.000	0.000
170	E	170	GLY	0	0.067	0.041	35.434	0.004	0.004	0.000	0.000	0.000	0.000
171	E	171	MET	0	0.001	-0.011	33.865	0.000	0.000	0.000	0.000	0.000	0.000
172	E	172	MET	0	0.051	0.038	29.892	0.004	0.004	0.000	0.000	0.000	0.000
173	E	173	THR	0	-0.063	-0.019	30.256	0.001	0.001	0.000	0.000	0.000	0.000
174	E	174	GLU	-1	-0.962	-0.986	30.627	0.034	0.034	0.000	0.000	0.000	0.000
175	E	175	LEU	0	0.032	0.013	28.037	0.004	0.004	0.000	0.000	0.000	0.000
176	E	176	GLY	0	-0.003	0.011	26.660	0.013	0.013	0.000	0.000	0.000	0.000
177	E	177	LYS	1	0.872	0.940	25.281	-0.017	-0.017	0.000	0.000	0.000	0.000
178	E	178	VAL	0	-0.017	0.003	20.562	0.011	0.011	0.000	0.000	0.000	0.000
179	E	179	ASP	-1	-0.864	-0.922	19.139	-0.063	-0.063	0.000	0.000	0.000	0.000
180	E	180	GLY	0	-0.001	0.013	18.652	0.029	0.029	0.000	0.000	0.000	0.000
181	E	181	ALA	0	0.058	0.035	13.892	-0.024	-0.024	0.000	0.000	0.000	0.000
182	E	182	MET	0	-0.077	-0.038	14.681	-0.026	-0.026	0.000	0.000	0.000	0.000
183	E	183	SER	0	-0.033	0.003	16.755	-0.010	-0.010	0.000	0.000	0.000	0.000
184	E	184	ILE	0	-0.021	-0.031	18.514	-0.005	-0.005	0.000	0.000	0.000	0.000
185	E	185	ALA	0	0.005	0.006	21.221	0.003	0.003	0.000	0.000	0.000	0.000
186	E	186	HIS	0	-0.055	-0.032	23.930	0.014	0.014	0.000	0.000	0.000	0.000
187	E	187	ALA	0	0.053	0.031	27.370	-0.009	-0.009	0.000	0.000	0.000	0.000
188	E	188	ILE	0	0.022	0.016	28.221	0.007	0.007	0.000	0.000	0.000	0.000
189	E	189	THR	0	0.046	0.039	30.033	-0.003	-0.003	0.000	0.000	0.000	0.000
190	E	190	THR	0	-0.039	-0.007	29.349	-0.002	-0.002	0.000	0.000	0.000	0.000
191	E	191	HIS	0	0.070	0.039	31.850	-0.003	-0.003	0.000	0.000	0.000	0.000
192	E	192	GLN	0	-0.030	-0.030	35.588	-0.003	-0.003	0.000	0.000	0.000	0.000
193	E	193	VAL	0	-0.056	-0.028	37.767	0.001	0.001	0.000	0.000	0.000	0.000
194	E	194	ASP	-1	-0.870	-0.923	40.339	-0.048	-0.048	0.000	0.000	0.000	0.000
195	E	195	SER	0	-0.050	-0.050	41.857	-0.001	-0.001	0.000	0.000	0.000	0.000
196	E	196	ASP	-1	-0.894	-0.923	44.094	-0.031	-0.031	0.000	0.000	0.000	0.000
197	E	197	ILE	0	0.000	-0.024	46.394	0.000	0.000	0.000	0.000	0.000	0.000
198	E	198	ASP	-1	-0.967	-0.977	48.758	-0.015	-0.015	0.000	0.000	0.000	0.000
199	E	199	TRP	0	0.006	-0.007	50.374	0.001	0.001	0.000	0.000	0.000	0.000
200	E	200	PHE	0	-0.001	0.015	50.420	0.001	0.001	0.000	0.000	0.000	0.000
201	E	201	THR	0	-0.018	-0.033	54.645	0.000	0.000	0.000	0.000	0.000	0.000
202	E	202	ALA	0	-0.022	-0.027	56.508	0.000	0.000	0.000	0.000	0.000	0.000
203	E	203	VAL	0	-0.001	0.014	58.447	0.000	0.000	0.000	0.000	0.000	0.000
204	E	204	ASP	-1	-0.885	-0.931	61.341	-0.002	-0.002	0.000	0.000	0.000	0.000
205	E	205	ASP	-1	-0.932	-0.967	62.845	-0.002	-0.002	0.000	0.000	0.000	0.000
206	E	206	LEU	0	-0.095	-0.053	65.310	0.001	0.001	0.000	0.000	0.000	0.000
207	E	207	GLN	0	-0.057	-0.043	67.572	0.000	0.000	0.000	0.000	0.000	0.000
208	E	208	GLU	-1	-0.918	-0.937	67.539	-0.006	-0.006	0.000	0.000	0.000	0.000
209	E	209	GLN	0	-0.042	-0.020	63.868	0.000	0.000	0.000	0.000	0.000	0.000
210	E	210	GLY	0	0.051	0.027	67.359	0.000	0.000	0.000	0.000	0.000	0.000
211	E	211	SER	0	-0.073	-0.037	66.511	0.000	0.000	0.000	0.000	0.000	0.000
212	E	212	ALA	0	0.024	-0.004	62.566	0.001	0.001	0.000	0.000	0.000	0.000
213	E	213	HIS	0	-0.027	-0.012	60.324	-0.001	-0.001	0.000	0.000	0.000	0.000
214	E	214	LEU	0	-0.018	0.001	56.867	0.001	0.001	0.000	0.000	0.000	0.000
215	E	215	GLY	0	0.000	0.013	54.247	-0.001	-0.001	0.000	0.000	0.000	0.000
216	E	216	THR	0	-0.009	-0.007	51.072	0.000	0.000	0.000	0.000	0.000	0.000
217	E	217	GLN	0	-0.057	-0.036	44.234	0.002	0.002	0.000	0.000	0.000	0.000
218	E	218	GLU	-1	-0.821	-0.901	44.100	-0.033	-0.033	0.000	0.000	0.000	0.000
219	E	219	PHE	0	-0.061	-0.044	42.521	0.001	0.001	0.000	0.000	0.000	0.000
220	E	220	SER	0	0.075	0.036	39.269	-0.001	-0.001	0.000	0.000	0.000	0.000
221	E	221	SER	0	0.011	0.021	38.651	0.001	0.001	0.000	0.000	0.000	0.000
222	E	222	GLY	0	-0.028	-0.029	36.046	-0.002	-0.002	0.000	0.000	0.000	0.000
223	E	223	VAL	0	0.011	0.004	30.789	0.002	0.002	0.000	0.000	0.000	0.000
224	E	224	PHE	0	-0.022	-0.011	29.378	-0.006	-0.006	0.000	0.000	0.000	0.000
225	E	225	TYR	0	-0.001	-0.011	20.936	-0.002	-0.002	0.000	0.000	0.000	0.000
226	E	226	ARG	1	0.804	0.882	23.787	0.037	0.037	0.000	0.000	0.000	0.000
227	E	227	TYR	0	0.022	-0.005	15.890	0.003	0.003	0.000	0.000	0.000	0.000
228	E	228	ALA	0	-0.008	-0.018	18.466	0.016	0.016	0.000	0.000	0.000	0.000
229	E	229	ASN	0	-0.046	-0.008	13.490	-0.008	-0.008	0.000	0.000	0.000	0.000
230	E	230	ILE	0	0.034	0.006	11.338	0.040	0.040	0.000	0.000	0.000	0.000
231	E	231	ASN	0	0.047	0.028	10.400	-0.063	-0.063	0.000	0.000	0.000	0.000
232	E	232	LEU	0	0.039	0.008	5.680	0.127	0.127	0.000	0.000	0.000	0.000
233	E	233	ALA	0	0.052	0.031	8.136	0.192	0.192	0.000	0.000	0.000	0.000
234	E	234	GLN	0	0.032	0.007	9.258	0.035	0.035	0.000	0.000	0.000	0.000
235	E	235	LEU	0	-0.030	-0.011	11.693	-0.005	-0.005	0.000	0.000	0.000	0.000
236	E	236	GLN	0	-0.059	-0.053	7.501	0.376	0.376	0.000	0.000	0.000	0.000
237	E	237	GLU	-1	-0.936	-0.955	12.304	0.137	0.137	0.000	0.000	0.000	0.000
238	E	238	ASN	0	-0.081	-0.054	14.793	-0.029	-0.029	0.000	0.000	0.000	0.000
239	E	239	LEU	0	-0.019	-0.019	14.619	-0.035	-0.035	0.000	0.000	0.000	0.000
240	E	240	GLY	0	-0.013	-0.003	17.394	0.000	0.000	0.000	0.000	0.000	0.000
241	E	241	GLY	0	-0.027	-0.004	14.205	-0.011	-0.011	0.000	0.000	0.000	0.000
242	E	242	ALA	0	-0.043	-0.002	13.372	0.080	0.080	0.000	0.000	0.000	0.000
243	E	243	SER	0	0.031	0.011	8.835	0.193	0.193	0.000	0.000	0.000	0.000
244	E	244	ARG	1	0.885	0.906	3.227	-6.137	-5.356	3.421	-0.974	-3.227	0.002
245	E	245	GLU	-1	-0.893	-0.950	7.010	0.276	0.276	0.000	0.000	0.000	0.000
246	E	246	GLN	0	0.055	0.030	8.199	-0.119	-0.119	0.000	0.000	0.000	0.000
247	E	247	ALA	0	0.005	0.011	9.253	-0.168	-0.168	0.000	0.000	0.000	0.000
248	E	248	LEU	0	0.003	-0.006	5.727	-0.243	-0.243	0.000	0.000	0.000	0.000
249	E	249	GLU	-1	-0.864	-0.924	10.202	0.103	0.103	0.000	0.000	0.000	0.000
250	E	250	ILE	0	0.001	-0.014	13.035	-0.109	-0.109	0.000	0.000	0.000	0.000
251	E	251	ALA	0	-0.004	-0.012	11.857	-0.086	-0.086	0.000	0.000	0.000	0.000
252	E	252	THR	0	0.027	0.012	12.767	-0.108	-0.108	0.000	0.000	0.000	0.000
253	E	253	HIS	0	0.029	0.018	15.173	-0.078	-0.078	0.000	0.000	0.000	0.000
254	E	254	VAL	0	-0.023	-0.018	16.525	-0.036	-0.036	0.000	0.000	0.000	0.000
255	E	255	VAL	0	-0.006	-0.003	15.314	-0.035	-0.035	0.000	0.000	0.000	0.000
256	E	256	HIS	0	0.053	0.026	18.253	-0.018	-0.018	0.000	0.000	0.000	0.000
257	E	257	MET	0	-0.012	0.007	21.078	-0.015	-0.015	0.000	0.000	0.000	0.000
258	E	258	LEU	0	-0.027	-0.006	19.610	-0.010	-0.010	0.000	0.000	0.000	0.000
259	E	259	ALA	0	-0.011	-0.006	22.259	-0.015	-0.015	0.000	0.000	0.000	0.000
260	E	260	THR	0	-0.072	-0.035	23.959	-0.001	-0.001	0.000	0.000	0.000	0.000
261	E	261	GLU	-1	-0.916	-0.944	26.185	0.023	0.023	0.000	0.000	0.000	0.000
262	E	262	VAL	0	-0.002	-0.002	28.076	-0.010	-0.010	0.000	0.000	0.000	0.000
263	E	263	PRO	0	-0.036	-0.017	30.104	0.005	0.005	0.000	0.000	0.000	0.000
264	E	264	GLY	0	0.060	0.027	32.554	0.000	0.000	0.000	0.000	0.000	0.000
265	E	265	ALA	0	-0.049	-0.027	35.816	0.001	0.001	0.000	0.000	0.000	0.000
266	E	266	LYS	1	0.965	0.979	38.266	0.009	0.009	0.000	0.000	0.000	0.000
267	E	267	GLN	0	0.093	0.062	35.986	-0.003	-0.003	0.000	0.000	0.000	0.000
268	E	268	ARG	1	0.889	0.935	39.873	-0.008	-0.008	0.000	0.000	0.000	0.000
269	E	269	THR	0	0.020	-0.002	42.917	0.001	0.001	0.000	0.000	0.000	0.000
270	E	270	TYR	0	-0.016	0.013	41.637	0.000	0.000	0.000	0.000	0.000	0.000
271	E	271	ALA	0	-0.047	-0.013	40.027	-0.002	-0.002	0.000	0.000	0.000	0.000
272	E	272	ALA	0	0.071	0.047	36.520	-0.001	-0.001	0.000	0.000	0.000	0.000
273	E	273	PHE	0	-0.056	-0.038	34.746	-0.001	-0.001	0.000	0.000	0.000	0.000
274	E	274	ASN	0	0.014	0.000	33.437	0.001	0.001	0.000	0.000	0.000	0.000
275	E	275	PRO	0	0.047	0.027	29.029	0.001	0.001	0.000	0.000	0.000	0.000
276	E	276	ALA	0	-0.023	-0.023	25.830	-0.005	-0.005	0.000	0.000	0.000	0.000
277	E	277	ASP	-1	-0.862	-0.939	27.762	-0.046	-0.046	0.000	0.000	0.000	0.000
278	E	278	MET	0	-0.037	0.010	22.482	-0.009	-0.009	0.000	0.000	0.000	0.000
279	E	279	VAL	0	-0.002	-0.004	19.190	0.002	0.002	0.000	0.000	0.000	0.000
280	E	280	MET	0	-0.012	0.005	15.564	0.005	0.005	0.000	0.000	0.000	0.000
281	E	281	VAL	0	-0.027	-0.014	12.436	0.002	0.002	0.000	0.000	0.000	0.000
282	E	282	ASN	0	0.008	-0.009	12.002	-0.066	-0.066	0.000	0.000	0.000	0.000
283	E	283	PHE	0	0.000	0.009	6.580	0.065	0.065	0.000	0.000	0.000	0.000
284	E	284	SER	0	-0.020	-0.039	8.326	-0.132	-0.132	0.000	0.000	0.000	0.000
285	E	285	ASP	-1	-0.824	-0.913	5.661	-3.983	-3.983	0.000	0.000	0.000	0.000
286	E	286	MET	0	-0.038	-0.022	8.363	0.242	0.242	0.000	0.000	0.000	0.000
287	E	287	PRO	0	-0.058	0.015	12.133	0.026	0.026	0.000	0.000	0.000	0.000
288	E	288	LEU	0	0.040	0.006	14.102	0.039	0.039	0.000	0.000	0.000	0.000
289	E	289	SER	0	0.001	0.006	16.831	0.021	0.021	0.000	0.000	0.000	0.000
290	E	290	MET	0	0.030	0.023	18.976	-0.008	-0.008	0.000	0.000	0.000	0.000
291	E	291	ALA	0	0.028	0.011	21.732	0.019	0.019	0.000	0.000	0.000	0.000
292	E	292	ASN	0	0.003	-0.010	24.592	0.027	0.027	0.000	0.000	0.000	0.000
293	E	293	ALA	0	-0.022	0.008	24.855	0.005	0.005	0.000	0.000	0.000	0.000
294	E	294	PHE	0	-0.048	-0.027	25.641	0.012	0.012	0.000	0.000	0.000	0.000
295	E	295	GLU	-1	-0.887	-0.917	29.641	-0.106	-0.106	0.000	0.000	0.000	0.000
296	E	296	LYS	1	0.990	0.989	31.259	0.109	0.109	0.000	0.000	0.000	0.000
297	E	297	ALA	0	-0.048	-0.024	33.147	-0.001	-0.001	0.000	0.000	0.000	0.000
298	E	298	VAL	0	0.001	-0.003	31.920	0.002	0.002	0.000	0.000	0.000	0.000
299	E	299	LYS	1	0.915	0.951	34.784	0.074	0.074	0.000	0.000	0.000	0.000
300	E	300	ALA	0	0.007	0.001	37.445	-0.002	-0.002	0.000	0.000	0.000	0.000
301	E	301	LYS	1	0.910	0.951	36.682	0.074	0.074	0.000	0.000	0.000	0.000
302	E	302	ASP	-1	-0.846	-0.901	38.518	-0.052	-0.052	0.000	0.000	0.000	0.000
303	E	303	GLY	0	0.013	0.012	38.322	0.000	0.000	0.000	0.000	0.000	0.000
304	E	304	PHE	0	0.047	-0.003	35.297	-0.003	-0.003	0.000	0.000	0.000	0.000
305	E	305	LEU	0	0.020	0.059	30.699	-0.007	-0.007	0.000	0.000	0.000	0.000
306	E	306	GLN	0	0.106	0.046	31.607	-0.008	-0.008	0.000	0.000	0.000	0.000
307	E	307	PRO	0	-0.027	-0.008	31.448	-0.008	-0.008	0.000	0.000	0.000	0.000
308	E	308	SER	0	-0.023	-0.055	29.946	-0.007	-0.007	0.000	0.000	0.000	0.000
309	E	309	ILE	0	0.050	0.024	26.375	-0.011	-0.011	0.000	0.000	0.000	0.000
310	E	310	GLN	0	0.037	0.010	26.791	-0.018	-0.018	0.000	0.000	0.000	0.000
311	E	311	ALA	0	-0.040	-0.019	27.801	-0.009	-0.009	0.000	0.000	0.000	0.000
312	E	312	PHE	0	-0.021	-0.016	19.918	-0.012	-0.012	0.000	0.000	0.000	0.000
313	E	313	ASN	0	0.076	0.040	23.087	-0.027	-0.027	0.000	0.000	0.000	0.000
314	E	314	GLN	0	-0.024	-0.008	23.469	-0.006	-0.006	0.000	0.000	0.000	0.000
315	E	315	TYR	0	-0.029	-0.026	22.384	-0.014	-0.014	0.000	0.000	0.000	0.000
316	E	316	TRP	0	0.044	-0.003	14.325	-0.020	-0.020	0.000	0.000	0.000	0.000
317	E	317	ASP	-1	-0.851	-0.928	19.846	-0.229	-0.229	0.000	0.000	0.000	0.000
318	E	318	ARG	1	0.845	0.915	21.347	0.150	0.150	0.000	0.000	0.000	0.000
319	E	319	VAL	0	0.008	0.008	17.933	-0.006	-0.006	0.000	0.000	0.000	0.000
320	E	320	ALA	0	0.012	0.020	16.829	-0.033	-0.033	0.000	0.000	0.000	0.000
321	E	321	ASN	0	-0.001	-0.017	17.425	-0.037	-0.037	0.000	0.000	0.000	0.000
322	E	322	GLY	0	-0.071	-0.023	19.752	-0.005	-0.005	0.000	0.000	0.000	0.000
323	E	323	TYR	0	-0.054	-0.041	16.543	0.021	0.021	0.000	0.000	0.000	0.000
324	E	324	GLY	0	-0.008	0.013	15.431	-0.059	-0.059	0.000	0.000	0.000	0.000
325	E	325	LEU	0	-0.041	-0.017	12.545	-0.082	-0.082	0.000	0.000	0.000	0.000
326	E	326	ASN	0	0.003	0.000	10.758	-0.004	-0.004	0.000	0.000	0.000	0.000
327	E	327	GLY	0	0.035	0.023	7.909	-0.216	-0.216	0.000	0.000	0.000	0.000
328	E	328	ALA	0	-0.013	0.013	7.685	0.171	0.171	0.000	0.000	0.000	0.000
329	E	329	ALA	0	0.024	-0.008	9.490	-0.004	-0.004	0.000	0.000	0.000	0.000
330	E	330	ALA	0	-0.017	-0.011	12.897	0.027	0.027	0.000	0.000	0.000	0.000
331	E	331	GLN	0	-0.009	-0.031	15.769	0.003	0.003	0.000	0.000	0.000	0.000
332	E	332	PHE	0	-0.030	-0.007	19.334	0.011	0.011	0.000	0.000	0.000	0.000
333	E	333	SER	0	0.035	0.000	21.702	0.001	0.001	0.000	0.000	0.000	0.000
334	E	334	LEU	0	0.015	0.018	25.407	0.005	0.005	0.000	0.000	0.000	0.000
335	E	335	SER	0	-0.070	-0.027	28.737	0.004	0.004	0.000	0.000	0.000	0.000
336	E	336	ASP	-1	-0.911	-0.953	29.093	-0.067	-0.067	0.000	0.000	0.000	0.000
337	E	337	VAL	0	-0.007	-0.010	29.947	-0.006	-0.006	0.000	0.000	0.000	0.000
338	E	338	ASP	-1	-0.905	-0.954	25.851	-0.123	-0.123	0.000	0.000	0.000	0.000
339	E	339	PRO	0	-0.038	-0.030	26.860	0.003	0.003	0.000	0.000	0.000	0.000
340	E	340	ILE	0	-0.038	-0.004	23.264	-0.004	-0.004	0.000	0.000	0.000	0.000
341	E	341	THR	0	-0.001	-0.004	20.454	-0.006	-0.006	0.000	0.000	0.000	0.000
342	E	342	ALA	0	0.060	0.031	20.222	-0.014	-0.014	0.000	0.000	0.000	0.000
343	E	343	GLN	0	-0.048	-0.026	15.231	-0.003	-0.003	0.000	0.000	0.000	0.000
344	E	344	VAL	0	-0.018	0.007	15.497	-0.034	-0.034	0.000	0.000	0.000	0.000
345	E	345	LYS	1	0.951	0.988	15.376	0.165	0.165	0.000	0.000	0.000	0.000
346	E	346	GLN	0	0.033	0.004	17.361	0.012	0.012	0.000	0.000	0.000	0.000
347	E	347	MET	0	-0.068	-0.040	14.827	0.014	0.014	0.000	0.000	0.000	0.000
348	E	348	PRO	0	0.028	0.019	20.103	0.004	0.004	0.000	0.000	0.000	0.000
349	E	349	THR	0	0.037	0.016	21.845	0.007	0.007	0.000	0.000	0.000	0.000
350	E	350	LEU	0	0.044	0.020	20.195	-0.005	-0.005	0.000	0.000	0.000	0.000
351	E	351	GLU	-1	-0.838	-0.944	19.192	0.052	0.052	0.000	0.000	0.000	0.000
352	E	352	GLN	0	-0.004	0.004	17.660	0.009	0.009	0.000	0.000	0.000	0.000
353	E	353	LEU	0	0.038	0.024	15.258	-0.005	-0.005	0.000	0.000	0.000	0.000
354	E	354	LYS	1	0.854	0.937	14.451	-0.064	-0.064	0.000	0.000	0.000	0.000
355	E	355	SER	0	-0.035	-0.022	13.637	0.042	0.042	0.000	0.000	0.000	0.000
356	E	356	TRP	0	0.004	0.003	11.455	0.027	0.027	0.000	0.000	0.000	0.000
357	E	357	VAL	0	-0.023	-0.012	9.805	-0.027	-0.027	0.000	0.000	0.000	0.000
358	E	358	ARG	1	0.907	0.948	9.033	-0.050	-0.050	0.000	0.000	0.000	0.000
359	E	359	ASN	0	-0.038	-0.012	7.810	0.042	0.042	0.000	0.000	0.000	0.000
360	E	360	ASN	0	0.067	0.035	2.550	1.020	2.805	0.946	-0.728	-2.003	-0.008
361	E	361	GLY	0	0.001	0.009	5.434	-0.294	-0.294	0.000	0.000	0.000	0.000
362	E	362	GLU	-1	-0.947	-0.975	4.207	-1.750	-1.592	-0.001	-0.034	-0.123	0.000
363	E	363	ALA	0	-0.079	-0.019	8.661	0.069	0.069	0.000	0.000	0.000	0.000

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