FMO DATABASE

FMODB ID: N98JQ

Calculation Name: 3DP7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DP7

Chain ID: A

ChEMBL ID:

UniProt ID: A6KZ44

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	351
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5507510.167706
FMO2-HF: Nuclear repulsion	5366685.482856
FMO2-HF: Total energy	-140824.684851
FMO2-MP2: Total energy	-141232.594807

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(A:5:TYR)

Summations of interaction energy for fragment #1(A:5:TYR)

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.
-5.362	-2.439	1.562	-1.297	-3.188	0.008

Interaction energy analysis for fragmet #1(A:5:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.000

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	A	7	LYS	1	0.893	0.937	3.326	-5.511	-3.578	0.021	-0.514	-1.440	0.002
4	A	8	GLH	0	-0.014	0.004	3.617	-0.956	-0.496	0.002	-0.093	-0.370	0.001
5	A	9	GLN	0	0.046	0.027	8.028	0.276	0.276	0.000	0.000	0.000	0.000
6	A	10	CYS	0	-0.065	-0.047	8.178	0.496	0.496	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.008	0.019	10.765	0.048	0.048	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.018	-0.001	14.483	-0.099	-0.099	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.017	-0.009	18.057	0.007	0.007	0.000	0.000	0.000	0.000
10	A	14	GLU	-1	-0.856	-0.913	16.709	0.579	0.579	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.033	0.013	17.090	0.020	0.020	0.000	0.000	0.000	0.000
12	A	16	GLN	0	-0.031	-0.016	18.228	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.798	0.883	19.923	-0.431	-0.431	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.062	0.039	13.878	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.002	-0.005	18.202	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	20	GLN	0	-0.003	-0.003	20.365	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.868	-0.937	18.110	0.532	0.532	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.016	-0.010	15.840	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.024	-0.001	19.964	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	24	PHE	0	-0.021	-0.010	23.652	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	25	GLY	0	0.050	0.040	21.715	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	26	PRO	0	0.017	-0.002	22.432	0.007	0.007	0.000	0.000	0.000	0.000
23	A	27	VAL	0	0.023	0.010	25.218	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	28	VAL	0	0.025	0.005	21.562	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	29	PHE	0	-0.009	0.009	21.715	0.007	0.007	0.000	0.000	0.000	0.000
26	A	30	GLN	0	0.012	-0.002	23.992	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.005	0.006	26.737	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	32	SER	0	-0.022	-0.023	23.750	0.002	0.002	0.000	0.000	0.000	0.000
29	A	33	ARG	1	0.910	0.942	25.764	-0.180	-0.180	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.044	-0.018	27.134	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	35	MET	0	-0.015	0.013	27.992	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.011	-0.002	25.200	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.945	0.973	28.751	-0.145	-0.145	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.030	-0.026	31.574	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.029	0.017	32.543	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	40	ILE	0	0.012	0.003	31.724	0.000	0.000	0.000	0.000	0.000	0.000
37	A	41	PHE	0	0.052	0.017	25.465	0.003	0.003	0.000	0.000	0.000	0.000
38	A	42	GLN	0	0.013	0.009	29.513	0.009	0.009	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.030	-0.013	31.498	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.003	-0.016	30.056	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	45	SER	0	-0.046	-0.012	29.458	0.003	0.003	0.000	0.000	0.000	0.000
42	A	46	GLY	0	-0.024	0.000	30.886	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.728	0.855	34.087	-0.151	-0.151	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.989	0.996	32.290	-0.151	-0.151	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.868	-0.919	33.329	0.143	0.143	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.071	0.035	34.514	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	51	TYR	0	-0.057	-0.037	35.373	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	52	THR	0	0.048	0.010	36.973	0.006	0.006	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.005	-0.003	38.121	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.016	-0.013	39.601	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.787	-0.868	40.578	0.128	0.128	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.003	-0.001	35.404	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.075	-0.031	38.887	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	58	GLY	0	0.017	0.003	41.424	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.867	0.929	40.160	-0.126	-0.126	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.025	-0.032	36.706	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.004	0.019	39.754	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.016	0.008	36.387	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	63	THR	0	0.034	0.018	41.019	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.978	0.985	41.128	-0.104	-0.104	0.000	0.000	0.000	0.000
61	A	65	TYR	0	0.014	0.008	39.847	0.007	0.007	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.042	0.022	38.195	0.006	0.006	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.032	0.010	36.483	0.009	0.009	0.000	0.000	0.000	0.000
64	A	68	GLN	0	-0.003	-0.029	35.576	0.003	0.003	0.000	0.000	0.000	0.000
65	A	69	VAL	0	0.002	0.011	34.069	0.009	0.009	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.005	-0.004	31.640	0.012	0.012	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.014	0.002	30.790	0.018	0.018	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.848	-0.921	31.044	0.172	0.172	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.041	0.035	28.903	0.013	0.013	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.003	-0.016	26.761	0.026	0.026	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.044	-0.014	26.255	0.025	0.025	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.049	-0.031	26.966	0.017	0.017	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.036	-0.006	21.965	0.024	0.024	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.050	0.027	22.166	0.041	0.041	0.000	0.000	0.000	0.000
75	A	79	THR	0	-0.058	-0.037	22.114	0.018	0.018	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.050	-0.035	23.942	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.003	0.003	25.289	0.015	0.015	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.010	-0.016	28.859	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.937	-0.961	31.868	0.215	0.215	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.870	-0.924	34.766	0.134	0.134	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.873	-0.934	38.297	0.135	0.135	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.741	0.848	36.888	-0.154	-0.154	0.000	0.000	0.000	0.000
83	A	87	TYR	0	0.033	0.009	32.287	0.005	0.005	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.050	0.026	29.494	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.013	-0.008	25.933	0.014	0.014	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.020	0.040	23.551	0.006	0.006	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.973	0.958	19.534	-0.447	-0.447	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.051	0.036	19.268	0.007	0.007	0.000	0.000	0.000	0.000
89	A	93	GLY	0	0.086	0.038	20.223	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	94	TRP	0	-0.027	-0.007	20.251	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	95	PHE	0	0.024	0.001	17.207	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	96	LEU	0	0.015	0.011	20.256	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.051	-0.014	22.104	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.081	-0.046	22.749	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	99	ASP	-1	-0.851	-0.919	17.277	0.422	0.422	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.940	0.966	19.955	-0.208	-0.208	0.000	0.000	0.000	0.000
97	A	101	MET	0	0.059	0.040	13.054	0.010	0.010	0.000	0.000	0.000	0.000
98	A	102	ALA	0	-0.018	-0.013	17.699	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.884	0.929	18.562	-0.251	-0.251	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.005	0.013	20.579	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	105	ASN	0	0.073	0.047	15.588	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	106	MET	0	-0.057	0.001	19.929	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.846	-0.915	22.521	0.143	0.143	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.034	0.024	20.702	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	109	ASN	0	0.034	0.005	18.816	-0.037	-0.037	0.000	0.000	0.000	0.000
106	A	110	HIS	0	-0.046	-0.015	23.225	0.001	0.001	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.851	-0.913	26.784	0.131	0.131	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.010	0.006	25.605	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	113	ASN	0	0.009	-0.010	21.813	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	114	TYR	0	0.005	0.005	25.466	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	115	GLN	0	-0.029	-0.024	26.648	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.085	0.042	28.783	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.018	-0.025	22.001	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	118	PHE	0	-0.061	-0.016	25.770	0.002	0.002	0.000	0.000	0.000	0.000
115	A	119	HIS	0	-0.057	-0.035	28.521	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.000	-0.004	21.095	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.961	-0.970	25.384	0.015	0.015	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.795	-0.912	26.875	0.020	0.020	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.023	-0.004	25.941	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.027	-0.018	21.050	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.062	-0.025	25.189	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.097	-0.050	28.458	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	127	GLY	0	-0.004	0.015	26.858	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.891	0.918	27.946	0.016	0.016	0.000	0.000	0.000	0.000
125	A	129	PRO	0	-0.028	0.023	27.783	0.006	0.006	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.770	-0.871	28.945	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.021	0.021	28.221	0.005	0.005	0.000	0.000	0.000	0.000
128	A	132	LEU	0	-0.013	-0.020	29.262	0.007	0.007	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.862	0.936	31.089	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.065	-0.019	31.551	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.109	-0.057	30.077	0.004	0.004	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.025	-0.003	35.255	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.954	-0.980	35.605	0.018	0.018	0.000	0.000	0.000	0.000
134	A	138	TRP	0	-0.026	0.000	34.411	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.047	-0.011	33.946	0.002	0.002	0.000	0.000	0.000	0.000
136	A	140	THR	0	-0.005	-0.026	29.507	0.001	0.001	0.000	0.000	0.000	0.000
137	A	141	ILE	0	0.040	-0.009	27.403	0.003	0.003	0.000	0.000	0.000	0.000
138	A	142	TYR	0	0.031	0.000	25.052	0.005	0.005	0.000	0.000	0.000	0.000
139	A	143	GLU	-1	-0.867	-0.920	31.472	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.067	0.032	33.946	0.000	0.000	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.007	0.012	30.510	0.006	0.006	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.037	-0.029	33.660	0.005	0.005	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.053	-0.021	36.742	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	148	LEU	0	0.003	0.026	31.564	0.003	0.003	0.000	0.000	0.000	0.000
145	A	149	PRO	0	0.036	0.010	34.954	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.907	-0.950	35.050	0.072	0.072	0.000	0.000	0.000	0.000
147	A	151	GLN	0	-0.050	-0.030	30.445	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	152	VAL	0	0.013	0.014	30.424	0.009	0.009	0.000	0.000	0.000	0.000
149	A	153	GLN	0	0.000	-0.006	30.262	0.003	0.003	0.000	0.000	0.000	0.000
150	A	154	LYS	1	0.746	0.861	28.704	-0.131	-0.131	0.000	0.000	0.000	0.000
151	A	155	SER	0	-0.022	-0.058	26.901	0.004	0.004	0.000	0.000	0.000	0.000
152	A	156	TRP	0	0.006	0.012	25.929	0.014	0.014	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.024	0.000	26.061	0.002	0.002	0.000	0.000	0.000	0.000
154	A	158	GLY	0	-0.041	-0.012	25.968	0.000	0.000	0.000	0.000	0.000	0.000
155	A	159	PHE	0	0.001	-0.012	18.663	0.013	0.013	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.914	-0.946	22.000	0.058	0.058	0.000	0.000	0.000	0.000
157	A	161	HIS	0	0.025	0.010	23.537	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	162	PHE	0	-0.070	-0.046	16.878	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	TYR	0	-0.009	-0.034	14.778	0.038	0.038	0.000	0.000	0.000	0.000
160	A	164	SER	0	0.003	-0.005	18.895	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.869	-0.928	21.686	0.053	0.053	0.000	0.000	0.000	0.000
162	A	166	GLN	0	-0.046	-0.040	19.713	0.007	0.007	0.000	0.000	0.000	0.000
163	A	167	SER	0	-0.036	-0.017	22.399	0.007	0.007	0.000	0.000	0.000	0.000
164	A	168	PHE	0	0.076	0.029	22.916	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	169	GLY	0	0.007	0.021	24.308	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	170	LYS	1	0.882	0.919	19.812	0.016	0.016	0.000	0.000	0.000	0.000
167	A	171	ALA	0	0.071	0.031	22.055	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.029	-0.004	23.358	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	173	GLU	-1	-0.817	-0.900	24.197	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	174	ILE	0	-0.016	-0.002	20.962	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.009	0.017	25.372	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	176	PHE	0	-0.006	-0.031	27.749	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	177	SER	0	-0.063	-0.031	27.820	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	HIS	0	-0.037	-0.023	27.960	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	179	HIS	0	-0.062	-0.024	32.181	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	180	PRO	0	-0.009	0.012	31.814	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.892	0.916	34.966	0.053	0.053	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.851	0.922	36.918	0.044	0.044	0.000	0.000	0.000	0.000
179	A	183	LEU	0	-0.006	0.010	29.995	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.020	-0.013	33.062	0.006	0.006	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.838	-0.948	29.795	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	186	ILE	0	-0.014	-0.018	29.382	0.008	0.008	0.000	0.000	0.000	0.000
183	A	187	GLY	0	0.079	0.043	28.484	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.040	0.041	28.988	0.008	0.008	0.000	0.000	0.000	0.000
185	A	189	ASN	0	-0.039	-0.029	30.137	0.003	0.003	0.000	0.000	0.000	0.000
186	A	190	THR	0	0.015	0.003	28.468	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.007	0.005	31.600	0.003	0.003	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.830	0.931	27.802	-0.065	-0.065	0.000	0.000	0.000	0.000
189	A	193	TRP	0	0.065	0.031	26.204	0.004	0.004	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.068	0.030	29.082	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.001	-0.023	32.559	0.000	0.000	0.000	0.000	0.000	0.000
192	A	196	GLN	0	-0.054	-0.025	28.215	0.001	0.001	0.000	0.000	0.000	0.000
193	A	197	CYS	0	-0.044	-0.022	30.486	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.027	0.042	32.687	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.018	0.009	34.185	0.003	0.003	0.000	0.000	0.000	0.000
196	A	200	TYR	0	-0.017	-0.009	30.961	0.000	0.000	0.000	0.000	0.000	0.000
197	A	201	ASN	0	-0.021	-0.019	34.684	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.809	0.896	36.756	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	203	GLU	-1	-0.871	-0.934	40.084	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	204	VAL	0	-0.022	0.020	35.205	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.886	-0.943	38.595	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.045	-0.030	33.550	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	207	THR	0	-0.062	-0.029	36.244	0.004	0.004	0.000	0.000	0.000	0.000
204	A	208	ILE	0	0.044	0.020	33.101	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	209	VAL	0	-0.076	-0.042	33.693	0.001	0.001	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.753	-0.884	32.034	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	211	LEU	0	0.022	0.004	34.231	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	212	PRO	0	-0.046	-0.035	37.114	0.003	0.003	0.000	0.000	0.000	0.000
209	A	213	GLN	0	0.048	0.016	38.674	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	GLN	0	0.044	0.032	31.669	0.005	0.005	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.029	-0.023	36.225	0.003	0.003	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.991	-0.994	38.158	0.018	0.018	0.000	0.000	0.000	0.000
213	A	217	MET	0	0.014	0.000	36.131	0.004	0.004	0.000	0.000	0.000	0.000
214	A	218	MET	0	-0.008	0.029	35.248	0.003	0.003	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.953	0.971	36.586	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.913	0.958	39.559	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	221	GLN	0	-0.030	-0.015	32.435	0.003	0.003	0.000	0.000	0.000	0.000
218	A	222	THR	0	0.025	0.004	36.141	0.002	0.002	0.000	0.000	0.000	0.000
219	A	223	ALA	0	-0.016	-0.007	37.835	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	224	GLY	0	-0.012	0.003	41.568	0.003	0.003	0.000	0.000	0.000	0.000
221	A	225	LEU	0	-0.007	0.016	35.838	0.002	0.002	0.000	0.000	0.000	0.000
222	A	226	SER	0	0.018	-0.015	38.391	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	227	GLY	0	-0.040	-0.032	39.459	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.030	-0.026	40.024	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.869	-0.936	40.941	0.002	0.002	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.797	0.905	39.098	0.004	0.004	0.000	0.000	0.000	0.000
227	A	231	ILE	0	-0.003	0.023	36.164	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	232	HIS	0	-0.067	-0.039	38.721	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	233	GLY	0	0.029	0.017	38.355	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	HIS	1	0.867	0.932	38.497	0.032	0.032	0.000	0.000	0.000	0.000
231	A	235	GLY	0	0.026	0.010	38.482	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	236	ALA	0	-0.047	-0.030	36.437	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	237	ASN	0	0.024	-0.011	37.165	0.001	0.001	0.000	0.000	0.000	0.000
234	A	238	LEU	0	0.062	0.024	30.974	0.000	0.000	0.000	0.000	0.000	0.000
235	A	239	LEU	0	0.063	0.042	33.838	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	240	ASP	-1	-0.790	-0.859	33.825	-0.084	-0.084	0.000	0.000	0.000	0.000
237	A	241	ARG	1	0.891	0.956	36.574	0.049	0.049	0.000	0.000	0.000	0.000
238	A	242	ASH	0	-0.029	-0.036	39.257	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	243	VAL	0	0.002	0.001	36.864	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	244	PRO	0	0.015	0.053	37.388	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	245	PHE	0	0.046	0.009	32.227	0.006	0.006	0.000	0.000	0.000	0.000
242	A	246	PRO	0	-0.045	-0.032	36.713	0.000	0.000	0.000	0.000	0.000	0.000
243	A	247	THR	0	0.041	0.020	37.641	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	248	GLY	0	-0.025	0.003	39.038	0.005	0.005	0.000	0.000	0.000	0.000
245	A	249	PHE	0	-0.001	-0.002	35.182	0.005	0.005	0.000	0.000	0.000	0.000
246	A	250	ASP	-1	-0.776	-0.851	35.302	-0.060	-0.060	0.000	0.000	0.000	0.000
247	A	251	ALA	0	0.018	0.009	30.455	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.004	0.004	29.452	0.008	0.008	0.000	0.000	0.000	0.000
249	A	253	TRP	0	-0.002	-0.004	23.419	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	254	MET	0	0.008	0.021	24.904	0.004	0.004	0.000	0.000	0.000	0.000
251	A	255	SER	0	0.016	-0.002	22.479	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	256	GLN	0	-0.030	-0.005	17.927	0.002	0.002	0.000	0.000	0.000	0.000
253	A	257	PHE	0	0.076	0.043	21.529	0.010	0.010	0.000	0.000	0.000	0.000
254	A	258	LEU	0	-0.020	-0.025	22.482	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.748	-0.870	18.522	-0.032	-0.032	0.000	0.000	0.000	0.000
256	A	260	CYS	0	-0.080	0.010	20.199	0.000	0.000	0.000	0.000	0.000	0.000
257	A	261	PHE	0	-0.012	0.003	22.968	0.008	0.008	0.000	0.000	0.000	0.000
258	A	262	SER	0	0.037	-0.010	22.793	-0.017	-0.017	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.848	-0.907	19.928	-0.290	-0.290	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.939	-0.964	23.624	-0.137	-0.137	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.824	-0.911	27.036	-0.070	-0.070	0.000	0.000	0.000	0.000
262	A	266	VAL	0	-0.015	-0.009	22.613	0.005	0.005	0.000	0.000	0.000	0.000
263	A	267	ILE	0	0.016	0.009	24.461	0.002	0.002	0.000	0.000	0.000	0.000
264	A	268	SER	0	0.005	-0.017	27.223	0.005	0.005	0.000	0.000	0.000	0.000
265	A	269	ILE	0	-0.029	-0.016	28.248	0.007	0.007	0.000	0.000	0.000	0.000
266	A	270	LEU	0	0.017	-0.004	24.029	0.006	0.006	0.000	0.000	0.000	0.000
267	A	271	THR	0	-0.018	-0.011	28.694	0.005	0.005	0.000	0.000	0.000	0.000
268	A	272	ARG	1	0.777	0.884	31.501	0.085	0.085	0.000	0.000	0.000	0.000
269	A	273	VAL	0	-0.011	-0.002	29.717	0.006	0.006	0.000	0.000	0.000	0.000
270	A	274	ALA	0	0.011	0.010	30.808	0.005	0.005	0.000	0.000	0.000	0.000
271	A	275	GLN	0	-0.055	-0.025	32.545	0.000	0.000	0.000	0.000	0.000	0.000
272	A	276	SER	0	-0.097	-0.042	34.415	0.006	0.006	0.000	0.000	0.000	0.000
273	A	277	ILE	0	-0.024	-0.019	31.523	0.005	0.005	0.000	0.000	0.000	0.000
274	A	278	GLY	0	0.032	0.021	35.684	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.907	0.938	33.865	0.097	0.097	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.883	-0.946	33.348	-0.090	-0.090	0.000	0.000	0.000	0.000
277	A	281	SER	0	-0.032	-0.018	33.120	0.000	0.000	0.000	0.000	0.000	0.000
278	A	282	LYS	1	0.804	0.920	28.150	0.102	0.102	0.000	0.000	0.000	0.000
279	A	283	VAL	0	0.001	-0.010	26.254	0.012	0.012	0.000	0.000	0.000	0.000
280	A	284	TYR	0	-0.017	-0.018	23.850	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	285	ILE	0	0.024	0.009	20.522	0.013	0.013	0.000	0.000	0.000	0.000
282	A	286	MET	0	-0.036	-0.014	18.862	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	287	GLH	0	0.014	-0.013	16.436	0.026	0.026	0.000	0.000	0.000	0.000
284	A	288	THR	0	0.003	-0.015	13.718	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	289	LEU	0	-0.006	0.014	11.609	0.016	0.016	0.000	0.000	0.000	0.000
286	A	290	TRP	0	0.022	0.012	5.531	-0.057	-0.057	0.000	0.000	0.000	0.000
287	A	291	ASP	-1	-0.829	-0.883	6.010	-0.632	-0.632	0.000	0.000	0.000	0.000
288	A	292	ARG	1	0.818	0.899	5.837	0.310	0.310	0.000	0.000	0.000	0.000
289	A	293	GLN	0	-0.051	-0.034	6.250	0.238	0.238	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.813	0.902	5.917	-0.353	-0.353	0.000	0.000	0.000	0.000
291	A	295	TYR	0	0.008	-0.012	5.728	-0.070	-0.070	0.000	0.000	0.000	0.000
292	A	296	GLU	-1	-0.827	-0.905	2.711	3.794	4.267	1.539	-0.667	-1.344	0.005
293	A	297	THR	0	0.054	0.014	4.198	-0.557	-0.500	0.000	-0.023	-0.034	0.000
294	A	298	ALA	0	0.039	0.028	7.584	-0.233	-0.233	0.000	0.000	0.000	0.000
295	A	299	SER	0	0.002	-0.007	5.172	-0.161	-0.161	0.000	0.000	0.000	0.000
296	A	300	TYR	0	-0.026	-0.007	7.085	-0.264	-0.264	0.000	0.000	0.000	0.000
297	A	301	CYS	0	-0.030	-0.014	8.763	-0.271	-0.271	0.000	0.000	0.000	0.000
298	A	302	LEU	0	0.030	0.024	10.204	-0.094	-0.094	0.000	0.000	0.000	0.000
299	A	303	THR	0	-0.037	-0.021	8.971	-0.080	-0.080	0.000	0.000	0.000	0.000
300	A	304	GLN	0	-0.042	-0.030	11.731	-0.086	-0.086	0.000	0.000	0.000	0.000
301	A	305	ILE	0	0.009	0.007	14.510	-0.052	-0.052	0.000	0.000	0.000	0.000
302	A	306	SER	0	-0.026	-0.018	14.255	-0.063	-0.063	0.000	0.000	0.000	0.000
303	A	307	LEU	0	0.027	0.019	15.796	-0.029	-0.029	0.000	0.000	0.000	0.000
304	A	308	TYR	0	-0.013	0.009	18.971	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	309	PHE	0	0.027	0.003	18.650	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	310	THR	0	-0.018	0.011	20.154	-0.025	-0.025	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.003	-0.006	22.701	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	312	MET	0	-0.060	-0.027	24.720	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	313	ALA	0	-0.076	-0.036	25.181	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	314	ASN	0	0.022	0.015	23.635	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	315	GLY	0	0.055	0.023	26.334	0.003	0.003	0.000	0.000	0.000	0.000
312	A	316	ASN	0	-0.010	-0.002	23.747	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	317	SER	0	-0.017	-0.043	20.957	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	318	LYS	1	0.754	0.886	13.373	0.289	0.289	0.000	0.000	0.000	0.000
315	A	319	MET	0	0.021	0.037	13.255	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	320	PHE	0	-0.001	-0.005	13.719	-0.038	-0.038	0.000	0.000	0.000	0.000
317	A	321	HIS	0	-0.025	0.004	8.083	0.200	0.200	0.000	0.000	0.000	0.000
318	A	322	SER	0	0.019	-0.034	10.351	0.070	0.070	0.000	0.000	0.000	0.000
319	A	323	ASP	-1	-0.845	-0.930	11.950	-0.883	-0.883	0.000	0.000	0.000	0.000
320	A	324	ASP	-1	-0.809	-0.908	14.273	-0.385	-0.385	0.000	0.000	0.000	0.000
321	A	325	LEU	0	-0.007	0.009	15.789	0.046	0.046	0.000	0.000	0.000	0.000
322	A	326	ILE	0	-0.004	-0.009	14.721	0.040	0.040	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.800	0.887	16.661	0.431	0.431	0.000	0.000	0.000	0.000
324	A	328	CYS	0	-0.045	-0.029	20.120	0.039	0.039	0.000	0.000	0.000	0.000
325	A	329	ILE	0	-0.012	-0.016	20.555	0.029	0.029	0.000	0.000	0.000	0.000
326	A	330	GLU	-1	-0.920	-0.966	21.419	-0.330	-0.330	0.000	0.000	0.000	0.000
327	A	331	ASN	0	-0.045	-0.026	24.082	0.015	0.015	0.000	0.000	0.000	0.000
328	A	332	ALA	0	-0.027	-0.006	26.044	0.017	0.017	0.000	0.000	0.000	0.000
329	A	333	GLY	0	-0.024	-0.008	27.978	0.015	0.015	0.000	0.000	0.000	0.000
330	A	334	LEU	0	-0.055	-0.028	26.000	0.015	0.015	0.000	0.000	0.000	0.000
331	A	335	GLU	-1	-0.745	-0.839	24.306	-0.209	-0.209	0.000	0.000	0.000	0.000
332	A	336	VAL	0	0.035	0.003	18.937	0.025	0.025	0.000	0.000	0.000	0.000
333	A	337	GLH	0	-0.073	-0.043	21.718	0.001	0.001	0.000	0.000	0.000	0.000
334	A	338	GLU	-1	-0.875	-0.936	19.527	-0.162	-0.162	0.000	0.000	0.000	0.000
335	A	339	ILE	0	-0.021	-0.012	14.577	0.005	0.005	0.000	0.000	0.000	0.000
336	A	340	GLN	0	0.020	0.024	15.228	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	341	ASP	-1	-0.847	-0.913	11.681	-0.357	-0.357	0.000	0.000	0.000	0.000
338	A	342	ASN	0	0.055	0.037	9.891	0.095	0.095	0.000	0.000	0.000	0.000
339	A	343	ILE	0	0.015	0.024	12.907	0.053	0.053	0.000	0.000	0.000	0.000
340	A	344	GLY	0	0.011	0.003	16.005	0.004	0.004	0.000	0.000	0.000	0.000
341	A	345	LEU	0	-0.025	-0.006	14.281	0.019	0.019	0.000	0.000	0.000	0.000
342	A	346	GLY	0	0.006	0.006	11.791	0.012	0.012	0.000	0.000	0.000	0.000
343	A	347	HIS	0	0.008	0.007	12.646	-0.045	-0.045	0.000	0.000	0.000	0.000
344	A	348	SER	0	0.017	-0.020	12.487	-0.017	-0.017	0.000	0.000	0.000	0.000
345	A	349	ILE	0	-0.034	-0.022	15.086	0.019	0.019	0.000	0.000	0.000	0.000
346	A	350	LEU	0	0.006	0.011	16.351	-0.018	-0.018	0.000	0.000	0.000	0.000
347	A	351	GLN	0	0.019	0.016	19.765	0.036	0.036	0.000	0.000	0.000	0.000
348	A	352	CYS	0	-0.015	0.007	22.842	-0.018	-0.018	0.000	0.000	0.000	0.000
349	A	353	ARG	1	0.827	0.902	24.673	0.188	0.188	0.000	0.000	0.000	0.000
350	A	354	LEU	0	0.036	0.019	27.993	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	355	LYS	1	0.833	0.898	28.333	0.178	0.178	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:TYR)