FMO DATABASE

FMODB ID: 17Q6Z

Calculation Name: 4PN7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PN7

Chain ID: A

ChEMBL ID:

UniProt ID: G0RXV8

Base Structure: X-ray

Registration Date: 2023-09-20

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2298051.226115
FMO2-HF: Nuclear repulsion	2220720.012917
FMO2-HF: Total energy	-77331.213198
FMO2-MP2: Total energy	-77560.830705

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(A:17:ASN)

Summations of interaction energy for fragment #1(A:17:ASN)

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.
-1.573	1.509	0.106	-1.124	-2.065	0.002

Interaction energy analysis for fragmet #1(A:17:ASN)

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 : 0.002

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	19	ASP	-1	-0.846	-0.925	2.896	-5.349	-2.586	0.107	-1.100	-1.770	0.002
4	A	20	ASP	-1	-0.916	-0.954	4.528	5.788	6.107	-0.001	-0.024	-0.295	0.000
5	A	21	ILE	0	-0.049	-0.032	6.185	-0.271	-0.271	0.000	0.000	0.000	0.000
6	A	22	PRO	0	0.002	0.005	8.278	-0.534	-0.534	0.000	0.000	0.000	0.000
7	A	23	SER	0	0.004	0.008	10.648	0.140	0.140	0.000	0.000	0.000	0.000
8	A	24	LEU	0	-0.006	0.004	12.368	-0.153	-0.153	0.000	0.000	0.000	0.000
9	A	25	ARG	1	0.946	0.971	12.183	0.737	0.737	0.000	0.000	0.000	0.000
10	A	26	THR	0	-0.026	-0.020	16.777	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	27	ILE	0	0.011	0.002	19.107	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	28	ILE	0	-0.011	-0.015	22.188	0.023	0.023	0.000	0.000	0.000	0.000
13	A	29	ILE	0	0.014	-0.009	25.653	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	30	ASP	-1	-0.752	-0.874	27.822	-0.127	-0.127	0.000	0.000	0.000	0.000
15	A	31	THR	0	-0.010	0.000	30.895	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	32	ASN	0	-0.019	-0.020	33.609	0.004	0.004	0.000	0.000	0.000	0.000
17	A	33	PRO	0	0.044	0.027	36.536	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.975	0.992	38.966	0.094	0.094	0.000	0.000	0.000	0.000
19	A	35	ALA	0	-0.035	-0.005	35.842	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	36	TRP	0	-0.020	-0.059	29.440	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	37	ALA	0	-0.034	-0.013	36.135	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	38	ALA	0	-0.052	-0.030	38.294	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	39	LEU	0	-0.004	0.009	32.192	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	40	ALA	0	0.006	0.011	35.548	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	41	ASP	-1	-0.889	-0.933	37.403	-0.197	-0.197	0.000	0.000	0.000	0.000
26	A	42	VAL	0	-0.047	-0.026	33.123	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	43	LEU	0	-0.093	-0.066	28.707	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	44	PRO	0	0.061	0.032	32.770	0.006	0.006	0.000	0.000	0.000	0.000
29	A	45	LEU	0	0.071	0.039	30.995	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	46	SER	0	-0.003	-0.010	31.055	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	47	LYS	1	1.002	0.991	27.805	0.379	0.379	0.000	0.000	0.000	0.000
32	A	48	ALA	0	0.006	0.009	27.668	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	49	ILE	0	0.013	0.006	26.265	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	50	ALA	0	0.018	0.010	25.709	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	51	ASN	0	-0.006	-0.014	23.646	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	52	ILE	0	0.016	0.010	21.826	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	53	LEU	0	0.004	0.001	21.051	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	54	ILE	0	-0.016	-0.003	19.088	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	55	PHE	0	0.004	-0.002	14.969	-0.080	-0.080	0.000	0.000	0.000	0.000
40	A	56	VAL	0	-0.005	-0.001	16.123	-0.115	-0.115	0.000	0.000	0.000	0.000
41	A	57	ASN	0	-0.008	-0.006	16.199	-0.131	-0.131	0.000	0.000	0.000	0.000
42	A	58	ALA	0	0.015	0.012	13.711	-0.082	-0.082	0.000	0.000	0.000	0.000
43	A	59	HIS	0	-0.004	-0.006	11.815	-0.415	-0.415	0.000	0.000	0.000	0.000
44	A	60	LEU	0	-0.064	-0.038	11.641	-0.177	-0.177	0.000	0.000	0.000	0.000
45	A	61	ALA	0	0.002	0.008	11.615	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	62	PHE	0	-0.057	-0.016	7.576	-0.146	-0.146	0.000	0.000	0.000	0.000
47	A	63	SER	0	0.046	0.027	5.872	-0.924	-0.924	0.000	0.000	0.000	0.000
48	A	64	ASN	0	0.020	0.022	7.283	0.427	0.427	0.000	0.000	0.000	0.000
49	A	65	SER	0	-0.097	-0.035	7.405	0.083	0.083	0.000	0.000	0.000	0.000
50	A	66	ASN	0	0.009	0.003	9.274	0.360	0.360	0.000	0.000	0.000	0.000
51	A	67	GLN	0	-0.058	-0.045	11.440	0.137	0.137	0.000	0.000	0.000	0.000
52	A	68	VAL	0	-0.033	-0.014	15.227	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	69	ALA	0	-0.019	-0.012	18.278	0.055	0.055	0.000	0.000	0.000	0.000
54	A	70	ILE	0	-0.019	0.003	21.868	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	71	ILE	0	-0.006	-0.007	24.502	0.026	0.026	0.000	0.000	0.000	0.000
56	A	72	ALA	0	0.052	0.036	27.639	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	73	SER	0	-0.088	-0.075	30.523	0.025	0.025	0.000	0.000	0.000	0.000
58	A	74	HIS	0	0.097	0.059	32.129	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	75	THR	0	-0.006	-0.007	35.628	0.005	0.005	0.000	0.000	0.000	0.000
60	A	76	ASN	0	0.052	0.032	38.688	0.002	0.002	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.922	0.952	37.088	0.096	0.096	0.000	0.000	0.000	0.000
62	A	78	ALA	0	0.002	0.016	32.057	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	79	VAL	0	0.000	-0.011	32.573	0.012	0.012	0.000	0.000	0.000	0.000
64	A	80	TRP	0	-0.021	-0.004	24.959	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	81	LEU	0	-0.030	-0.008	27.745	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	82	TYR	0	0.049	0.030	21.263	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	83	PRO	0	0.006	-0.022	23.584	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	84	GLN	0	-0.008	-0.008	26.197	0.000	0.000	0.000	0.000	0.000	0.000
69	A	85	PRO	0	0.024	0.032	29.286	0.001	0.001	0.000	0.000	0.000	0.000
70	A	106	ILE	0	-0.028	-0.029	19.764	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	107	GLY	0	0.023	0.009	19.014	0.020	0.020	0.000	0.000	0.000	0.000
72	A	108	LYS	1	1.002	1.014	12.664	0.014	0.014	0.000	0.000	0.000	0.000
73	A	109	TYR	0	0.076	0.046	13.578	0.062	0.062	0.000	0.000	0.000	0.000
74	A	110	PRO	0	0.020	0.004	15.184	0.022	0.022	0.000	0.000	0.000	0.000
75	A	111	GLN	0	-0.042	-0.029	18.129	0.051	0.051	0.000	0.000	0.000	0.000
76	A	112	PHE	0	0.069	0.037	18.778	0.028	0.028	0.000	0.000	0.000	0.000
77	A	113	ALA	0	0.047	0.020	20.649	0.029	0.029	0.000	0.000	0.000	0.000
78	A	114	GLN	0	-0.071	-0.042	23.579	0.029	0.029	0.000	0.000	0.000	0.000
79	A	115	ILE	0	0.015	0.002	19.879	0.026	0.026	0.000	0.000	0.000	0.000
80	A	116	GLU	-1	-0.930	-0.962	24.033	-0.410	-0.410	0.000	0.000	0.000	0.000
81	A	117	LYS	1	0.931	0.953	25.803	0.286	0.286	0.000	0.000	0.000	0.000
82	A	118	SER	0	0.016	0.007	27.157	0.023	0.023	0.000	0.000	0.000	0.000
83	A	119	LEU	0	-0.006	0.019	25.225	0.020	0.020	0.000	0.000	0.000	0.000
84	A	120	LEU	0	-0.015	-0.014	28.735	0.015	0.015	0.000	0.000	0.000	0.000
85	A	121	SER	0	-0.039	-0.015	31.337	0.018	0.018	0.000	0.000	0.000	0.000
86	A	122	SER	0	0.028	-0.004	31.006	0.018	0.018	0.000	0.000	0.000	0.000
87	A	123	ILE	0	-0.010	0.001	30.130	0.011	0.011	0.000	0.000	0.000	0.000
88	A	124	ARG	1	0.913	0.957	33.558	0.211	0.211	0.000	0.000	0.000	0.000
89	A	125	ALA	0	0.091	0.046	36.752	0.007	0.007	0.000	0.000	0.000	0.000
90	A	126	LEU	0	-0.022	-0.009	33.761	0.009	0.009	0.000	0.000	0.000	0.000
91	A	127	MET	0	-0.080	-0.048	36.571	0.006	0.006	0.000	0.000	0.000	0.000
92	A	128	ASP	-1	-0.932	-0.957	39.187	-0.131	-0.131	0.000	0.000	0.000	0.000
93	A	129	ASP	-1	-0.964	-0.964	41.365	-0.091	-0.091	0.000	0.000	0.000	0.000
94	A	130	THR	0	-0.105	-0.048	40.735	0.004	0.004	0.000	0.000	0.000	0.000
95	A	131	THR	0	-0.014	-0.005	43.008	0.004	0.004	0.000	0.000	0.000	0.000
96	A	132	PRO	0	0.031	-0.020	45.791	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	133	SER	0	0.046	0.023	46.758	0.000	0.000	0.000	0.000	0.000	0.000
98	A	134	ASP	-1	-0.804	-0.893	41.913	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	135	LEU	0	-0.048	-0.023	42.521	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	136	ASP	-1	-0.935	-0.960	44.459	-0.082	-0.082	0.000	0.000	0.000	0.000
101	A	137	THR	0	-0.063	-0.029	40.571	0.007	0.007	0.000	0.000	0.000	0.000
102	A	138	THR	0	0.001	0.002	40.499	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	139	THR	0	-0.011	0.004	37.755	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	140	THR	0	0.094	0.052	32.763	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	141	GLN	0	-0.033	0.008	35.294	0.010	0.010	0.000	0.000	0.000	0.000
106	A	142	ILE	0	0.069	0.020	28.113	0.000	0.000	0.000	0.000	0.000	0.000
107	A	143	SER	0	-0.014	0.000	30.704	0.002	0.002	0.000	0.000	0.000	0.000
108	A	144	GLY	0	0.041	0.030	32.100	0.011	0.011	0.000	0.000	0.000	0.000
109	A	145	ALA	0	0.029	0.000	28.961	0.005	0.005	0.000	0.000	0.000	0.000
110	A	146	LEU	0	0.011	-0.004	25.858	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	147	THR	0	-0.008	-0.001	27.616	0.020	0.020	0.000	0.000	0.000	0.000
112	A	148	LEU	0	-0.038	-0.014	29.330	0.015	0.015	0.000	0.000	0.000	0.000
113	A	149	ALA	0	0.029	0.006	24.087	0.007	0.007	0.000	0.000	0.000	0.000
114	A	150	LEU	0	-0.016	-0.009	24.098	0.016	0.016	0.000	0.000	0.000	0.000
115	A	151	ALA	0	-0.008	0.007	25.848	0.030	0.030	0.000	0.000	0.000	0.000
116	A	152	HIS	0	0.001	-0.005	21.601	0.037	0.037	0.000	0.000	0.000	0.000
117	A	153	ILE	0	0.022	0.014	20.157	0.016	0.016	0.000	0.000	0.000	0.000
118	A	154	ASN	0	0.015	0.017	21.716	0.068	0.068	0.000	0.000	0.000	0.000
119	A	155	LYS	1	0.961	0.977	23.835	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	156	THR	0	-0.042	-0.032	18.574	0.001	0.001	0.000	0.000	0.000	0.000
121	A	157	ALA	0	0.005	0.004	19.211	0.037	0.037	0.000	0.000	0.000	0.000
122	A	158	LEU	0	0.014	0.006	20.277	0.050	0.050	0.000	0.000	0.000	0.000
123	A	159	SER	0	0.006	0.005	21.695	0.007	0.007	0.000	0.000	0.000	0.000
124	A	160	LEU	0	-0.020	0.003	14.894	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	161	THR	0	-0.041	-0.034	19.009	0.042	0.042	0.000	0.000	0.000	0.000
126	A	162	ALA	0	0.005	0.006	20.202	0.013	0.013	0.000	0.000	0.000	0.000
127	A	163	SER	0	-0.022	-0.021	18.511	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	164	ASN	0	-0.028	-0.004	14.924	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	165	THR	0	-0.057	-0.034	18.911	0.016	0.016	0.000	0.000	0.000	0.000
130	A	166	ALA	0	-0.032	0.010	22.160	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	167	ALA	0	0.004	0.002	19.909	0.008	0.008	0.000	0.000	0.000	0.000
132	A	168	ALA	0	-0.028	-0.009	21.872	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	198	ALA	0	0.009	0.006	10.396	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	199	GLY	0	-0.006	-0.007	12.162	-0.208	-0.208	0.000	0.000	0.000	0.000
135	A	200	LEU	0	-0.029	-0.020	12.924	0.089	0.089	0.000	0.000	0.000	0.000
136	A	201	HIS	0	-0.003	0.016	11.855	0.050	0.050	0.000	0.000	0.000	0.000
137	A	202	ALA	0	-0.006	-0.014	13.830	-0.148	-0.148	0.000	0.000	0.000	0.000
138	A	203	ARG	1	0.850	0.906	13.722	0.183	0.183	0.000	0.000	0.000	0.000
139	A	204	ILE	0	0.005	0.007	16.988	-0.057	-0.057	0.000	0.000	0.000	0.000
140	A	205	LEU	0	-0.009	0.012	18.656	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	206	ILE	0	-0.017	-0.006	20.805	0.008	0.008	0.000	0.000	0.000	0.000
142	A	207	ILE	0	0.001	0.002	22.986	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	208	SER	0	-0.021	-0.015	25.997	0.021	0.021	0.000	0.000	0.000	0.000
144	A	209	VAL	0	-0.001	-0.010	29.167	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	210	SER	0	-0.003	-0.010	32.459	0.010	0.010	0.000	0.000	0.000	0.000
146	A	211	ASP	-1	-0.871	-0.916	34.373	-0.108	-0.108	0.000	0.000	0.000	0.000
147	A	212	SER	0	-0.039	-0.025	34.423	0.003	0.003	0.000	0.000	0.000	0.000
148	A	213	SER	0	0.047	0.013	36.777	0.003	0.003	0.000	0.000	0.000	0.000
149	A	214	ALA	0	0.069	0.024	39.386	0.003	0.003	0.000	0.000	0.000	0.000
150	A	215	ALA	0	0.013	0.013	41.035	0.006	0.006	0.000	0.000	0.000	0.000
151	A	216	GLN	0	-0.018	-0.013	36.637	0.001	0.001	0.000	0.000	0.000	0.000
152	A	217	TYR	0	-0.005	0.014	35.920	0.004	0.004	0.000	0.000	0.000	0.000
153	A	218	ILE	0	0.055	0.021	36.094	0.003	0.003	0.000	0.000	0.000	0.000
154	A	219	PRO	0	0.006	-0.004	36.151	0.007	0.007	0.000	0.000	0.000	0.000
155	A	220	THR	0	-0.012	-0.033	31.549	0.000	0.000	0.000	0.000	0.000	0.000
156	A	221	MET	0	0.011	0.003	31.507	0.006	0.006	0.000	0.000	0.000	0.000
157	A	222	ASN	0	-0.012	0.011	31.866	0.021	0.021	0.000	0.000	0.000	0.000
158	A	223	ALA	0	0.017	0.012	29.357	0.013	0.013	0.000	0.000	0.000	0.000
159	A	224	VAL	0	-0.002	-0.004	27.193	0.008	0.008	0.000	0.000	0.000	0.000
160	A	225	PHE	0	0.010	-0.013	26.899	0.014	0.014	0.000	0.000	0.000	0.000
161	A	226	ALA	0	-0.004	0.015	28.250	0.024	0.024	0.000	0.000	0.000	0.000
162	A	227	ALA	0	0.015	0.005	23.382	0.028	0.028	0.000	0.000	0.000	0.000
163	A	228	ALA	0	0.018	0.008	23.148	0.031	0.031	0.000	0.000	0.000	0.000
164	A	229	HIS	0	-0.022	0.005	23.629	0.037	0.037	0.000	0.000	0.000	0.000
165	A	230	ALA	0	-0.046	-0.017	22.776	0.040	0.040	0.000	0.000	0.000	0.000
166	A	231	ARG	1	0.863	0.930	18.445	-0.441	-0.441	0.000	0.000	0.000	0.000
167	A	232	ILE	0	-0.012	-0.002	18.422	0.026	0.026	0.000	0.000	0.000	0.000
168	A	233	ALA	0	0.004	0.004	17.081	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	234	ILE	0	0.004	-0.011	19.116	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	235	ASP	-1	-0.792	-0.881	16.930	-0.294	-0.294	0.000	0.000	0.000	0.000
171	A	236	THR	0	-0.020	-0.020	20.503	0.007	0.007	0.000	0.000	0.000	0.000
172	A	237	LEU	0	-0.002	0.008	22.583	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	238	ALA	0	-0.023	-0.014	24.404	0.010	0.010	0.000	0.000	0.000	0.000
174	A	239	LEU	0	-0.005	-0.001	26.707	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	240	ARG	1	0.949	0.973	29.695	0.158	0.158	0.000	0.000	0.000	0.000
176	A	241	GLY	0	0.013	0.030	32.702	0.001	0.001	0.000	0.000	0.000	0.000
177	A	242	SER	0	-0.037	-0.036	33.936	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	243	ALA	0	0.036	0.013	30.987	0.011	0.011	0.000	0.000	0.000	0.000
179	A	244	THR	0	0.032	0.005	31.255	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	245	PHE	0	0.020	0.001	31.621	0.005	0.005	0.000	0.000	0.000	0.000
181	A	246	LEU	0	0.021	-0.002	27.625	0.010	0.010	0.000	0.000	0.000	0.000
182	A	247	GLU	-1	-0.924	-0.941	26.914	-0.109	-0.109	0.000	0.000	0.000	0.000
183	A	248	GLN	0	-0.035	-0.033	27.315	0.010	0.010	0.000	0.000	0.000	0.000
184	A	249	ALA	0	0.026	0.014	26.622	0.018	0.018	0.000	0.000	0.000	0.000
185	A	250	SER	0	-0.022	0.032	22.684	0.012	0.012	0.000	0.000	0.000	0.000
186	A	251	PHE	0	-0.008	0.012	22.950	0.018	0.018	0.000	0.000	0.000	0.000
187	A	252	ILE	0	-0.018	-0.006	24.707	0.024	0.024	0.000	0.000	0.000	0.000
188	A	253	THR	0	-0.068	-0.072	21.898	0.022	0.022	0.000	0.000	0.000	0.000
189	A	254	ARG	1	0.910	0.958	18.977	-0.230	-0.230	0.000	0.000	0.000	0.000
190	A	255	GLY	0	-0.021	-0.004	18.580	0.003	0.003	0.000	0.000	0.000	0.000
191	A	256	THR	0	-0.027	-0.013	17.657	0.003	0.003	0.000	0.000	0.000	0.000
192	A	257	PHE	0	0.025	0.003	20.071	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	258	ILE	0	-0.009	0.002	19.942	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	259	ARG	1	0.966	0.981	24.274	0.143	0.143	0.000	0.000	0.000	0.000
195	A	260	ALA	0	-0.020	-0.007	26.371	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	261	ALA	0	0.008	0.012	27.675	0.019	0.019	0.000	0.000	0.000	0.000
197	A	262	GLU	-1	-0.913	-0.960	28.826	-0.290	-0.290	0.000	0.000	0.000	0.000
198	A	263	PRO	0	0.020	0.007	28.370	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	264	ARG	1	0.930	0.965	28.469	0.248	0.248	0.000	0.000	0.000	0.000
200	A	265	GLY	0	0.007	0.019	25.888	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	266	LEU	0	-0.009	-0.005	23.783	-0.039	-0.039	0.000	0.000	0.000	0.000
202	A	267	LEU	0	0.000	-0.009	19.323	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	268	GLN	0	0.010	-0.001	19.712	-0.040	-0.040	0.000	0.000	0.000	0.000
204	A	269	TYR	0	0.043	0.018	19.232	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	270	LEU	0	-0.042	-0.025	18.653	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	271	MET	0	-0.046	-0.011	13.293	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	272	PHE	0	-0.041	-0.025	14.288	-0.144	-0.144	0.000	0.000	0.000	0.000
208	A	273	GLY	0	0.004	0.021	15.797	0.023	0.023	0.000	0.000	0.000	0.000
209	A	274	PHE	0	-0.032	-0.014	12.305	0.068	0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ASN)