FMO DATABASE

FMODB ID: 2LRVR

Calculation Name: 1FXK-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FXK

Chain ID: A

ChEMBL ID:

UniProt ID: O27646

Base Structure: X-ray

Registration Date: 2025-07-08

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	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-744476.855583
FMO2-HF: Nuclear repulsion	700143.974561
FMO2-HF: Total energy	-44332.881021
FMO2-MP2: Total energy	-44460.290805

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:GLN)

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

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.
-1.189	2.348	-0.015	-1.812	-1.711	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.155 / q_NPA : 0.042

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].
4	A	6	ASN	0	-0.058	0.057	4.290	0.005	0.504	0.001	-0.171	-0.329	0.000
5	A	7	VAL	0	0.173	-0.089	3.874	-2.872	-0.228	-0.013	-1.601	-1.030	0.008
6	A	7	VAL	0	-0.026	0.139	7.961	0.047	0.047	0.000	0.000	0.000	0.000
7	A	8	GLN	0	0.052	-0.089	7.034	0.083	0.083	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.041	0.092	7.021	0.079	0.079	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.123	-0.074	4.442	0.284	0.345	-0.001	-0.007	-0.053	0.000
10	A	9	HIS	0	-0.133	0.070	3.589	0.367	0.519	0.002	0.011	-0.165	0.000
11	A	10	GLN	0	0.107	-0.079	5.061	0.009	0.019	-0.002	-0.005	-0.004	0.000
12	A	10	GLN	0	-0.089	0.074	3.927	-0.101	-0.061	-0.001	0.014	-0.053	0.000
13	A	11	LEU	0	0.138	-0.082	5.828	0.418	0.447	-0.002	0.001	-0.028	0.000
14	A	11	LEU	0	-0.101	0.106	9.879	0.022	0.022	0.000	0.000	0.000	0.000
15	A	12	ALA	0	0.141	-0.094	8.626	0.169	0.169	0.000	0.000	0.000	0.000
16	A	12	ALA	0	-0.091	0.104	8.231	0.039	0.039	0.000	0.000	0.000	0.000
17	A	13	GLN	0	0.055	-0.116	7.881	0.325	0.325	0.000	0.000	0.000	0.000
18	A	13	GLN	0	-0.116	0.058	4.034	0.560	0.662	0.001	-0.054	-0.049	0.000
19	A	14	PHE	0	0.122	-0.052	9.102	0.200	0.200	0.000	0.000	0.000	0.000
20	A	14	PHE	0	-0.111	0.075	10.791	0.003	0.003	0.000	0.000	0.000	0.000
21	A	15	GLN	0	0.089	-0.101	11.544	0.110	0.110	0.000	0.000	0.000	0.000
22	A	15	GLN	0	-0.084	0.094	13.078	0.002	0.002	0.000	0.000	0.000	0.000
23	A	16	GLN	0	0.121	-0.096	12.485	0.097	0.097	0.000	0.000	0.000	0.000
24	A	16	GLN	0	-0.141	0.087	11.320	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	17	LEU	0	0.070	-0.121	13.078	0.109	0.109	0.000	0.000	0.000	0.000
26	A	17	LEU	0	-0.112	0.103	11.535	0.003	0.003	0.000	0.000	0.000	0.000
27	A	18	GLN	0	0.098	-0.086	14.781	0.056	0.056	0.000	0.000	0.000	0.000
28	A	18	GLN	0	-0.073	0.082	15.998	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	19	GLN	0	0.107	-0.076	17.058	0.035	0.035	0.000	0.000	0.000	0.000
30	A	19	GLN	0	-0.114	0.084	17.445	0.013	0.013	0.000	0.000	0.000	0.000
31	A	20	GLN	0	0.054	-0.104	17.482	0.039	0.039	0.000	0.000	0.000	0.000
32	A	20	GLN	0	-0.078	0.084	14.882	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	21	ALA	0	0.118	-0.080	18.837	0.037	0.037	0.000	0.000	0.000	0.000
34	A	21	ALA	0	-0.058	0.102	19.369	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	22	GLN	0	0.119	-0.078	20.729	0.019	0.019	0.000	0.000	0.000	0.000
36	A	22	GLN	0	-0.111	0.090	22.525	0.010	0.010	0.000	0.000	0.000	0.000
37	A	23	ALA	0	0.126	-0.097	22.270	0.015	0.015	0.000	0.000	0.000	0.000
38	A	23	ALA	0	-0.089	0.103	22.099	0.002	0.002	0.000	0.000	0.000	0.000
39	A	24	ILE	0	0.018	-0.106	23.119	0.024	0.024	0.000	0.000	0.000	0.000
40	A	24	ILE	0	-0.121	0.091	20.926	0.000	0.000	0.000	0.000	0.000	0.000
41	A	25	SER	0	0.100	-0.067	24.705	0.016	0.016	0.000	0.000	0.000	0.000
42	A	25	SER	0	-0.072	0.066	25.521	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	26	VAL	0	0.082	-0.099	26.833	0.007	0.007	0.000	0.000	0.000	0.000
44	A	26	VAL	0	-0.092	0.099	27.368	0.001	0.001	0.000	0.000	0.000	0.000
45	A	27	GLN	0	0.107	-0.093	27.881	0.010	0.010	0.000	0.000	0.000	0.000
46	A	27	GLN	0	-0.105	0.064	25.153	0.011	0.011	0.000	0.000	0.000	0.000
47	A	28	LYS	0	0.078	-0.065	29.013	0.012	0.012	0.000	0.000	0.000	0.000
48	A	28	LYS	1	0.714	0.989	28.699	0.118	0.118	0.000	0.000	0.000	0.000
49	A	29	GLN	0	0.215	-0.058	30.723	0.006	0.006	0.000	0.000	0.000	0.000
50	A	29	GLN	0	-0.134	0.076	32.255	0.003	0.003	0.000	0.000	0.000	0.000
51	A	30	THR	0	-0.019	-0.098	32.579	0.004	0.004	0.000	0.000	0.000	0.000
52	A	30	THR	0	-0.094	0.037	32.284	0.002	0.002	0.000	0.000	0.000	0.000
53	A	31	VAL	0	0.109	-0.066	33.390	0.006	0.006	0.000	0.000	0.000	0.000
54	A	31	VAL	0	-0.111	0.088	32.757	0.000	0.000	0.000	0.000	0.000	0.000
55	A	32	GLU	0	0.102	-0.120	34.856	0.006	0.006	0.000	0.000	0.000	0.000
56	A	32	GLU	-1	-0.956	-0.830	33.584	-0.089	-0.089	0.000	0.000	0.000	0.000
57	A	33	MET	0	0.131	-0.088	36.779	0.003	0.003	0.000	0.000	0.000	0.000
58	A	33	MET	0	-0.111	0.104	38.173	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	34	GLN	0	0.071	-0.101	38.113	0.003	0.003	0.000	0.000	0.000	0.000
60	A	34	GLN	0	-0.080	0.094	36.737	0.000	0.000	0.000	0.000	0.000	0.000
61	A	35	ILE	0	0.119	-0.069	39.083	0.006	0.006	0.000	0.000	0.000	0.000
62	A	35	ILE	0	-0.113	0.117	37.113	0.000	0.000	0.000	0.000	0.000	0.000
63	A	36	ASN	0	0.134	-0.066	40.697	0.004	0.004	0.000	0.000	0.000	0.000
64	A	36	ASN	0	-0.176	0.025	40.392	0.000	0.000	0.000	0.000	0.000	0.000
65	A	37	GLU	0	0.037	-0.121	42.885	0.001	0.001	0.000	0.000	0.000	0.000
66	A	37	GLU	-1	-0.935	-0.822	42.400	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	38	THR	0	0.002	-0.106	43.838	0.002	0.002	0.000	0.000	0.000	0.000
68	A	38	THR	0	-0.060	0.066	42.690	0.001	0.001	0.000	0.000	0.000	0.000
69	A	39	GLN	0	0.131	-0.056	44.927	0.003	0.003	0.000	0.000	0.000	0.000
70	A	39	GLN	0	-0.086	0.086	43.324	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	40	LYS	0	0.116	-0.061	46.707	0.001	0.001	0.000	0.000	0.000	0.000
72	A	40	LYS	1	0.846	1.038	47.159	0.036	0.036	0.000	0.000	0.000	0.000
73	A	41	ALA	0	0.101	-0.080	48.470	0.001	0.001	0.000	0.000	0.000	0.000
74	A	41	ALA	0	-0.091	0.094	48.595	0.000	0.000	0.000	0.000	0.000	0.000
75	A	42	LEU	0	0.062	-0.116	49.300	0.002	0.002	0.000	0.000	0.000	0.000
76	A	42	LEU	0	-0.082	0.112	47.271	0.000	0.000	0.000	0.000	0.000	0.000
77	A	43	GLU	0	0.121	-0.090	50.818	0.002	0.002	0.000	0.000	0.000	0.000
78	A	43	GLU	-1	-0.997	-0.828	51.091	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	44	GLU	0	0.102	-0.094	52.727	0.001	0.001	0.000	0.000	0.000	0.000
80	A	44	GLU	-1	-0.948	-0.816	53.990	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	45	LEU	0	0.034	-0.133	54.041	0.001	0.001	0.000	0.000	0.000	0.000
82	A	45	LEU	0	-0.066	0.121	52.231	0.000	0.000	0.000	0.000	0.000	0.000
83	A	46	SER	0	0.009	-0.092	55.152	0.002	0.002	0.000	0.000	0.000	0.000
84	A	46	SER	0	-0.086	0.033	55.086	0.000	0.000	0.000	0.000	0.000	0.000
85	A	47	ARG	0	-0.016	-0.123	56.865	0.001	0.001	0.000	0.000	0.000	0.000
86	A	47	ARG	1	0.697	0.947	54.894	0.025	0.025	0.000	0.000	0.000	0.000
87	A	48	ALA	0	0.080	-0.081	58.829	0.000	0.000	0.000	0.000	0.000	0.000
88	A	48	ALA	0	-0.060	0.110	58.926	0.000	0.000	0.000	0.000	0.000	0.000
89	A	49	ALA	0	0.084	-0.094	60.592	0.000	0.000	0.000	0.000	0.000	0.000
90	A	49	ALA	0	-0.059	0.109	64.684	0.000	0.000	0.000	0.000	0.000	0.000
91	A	50	ASP	0	0.076	-0.115	61.674	0.000	0.000	0.000	0.000	0.000	0.000
92	A	50	ASP	-1	-0.965	-0.826	61.930	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	51	ASP	0	0.014	-0.134	62.419	0.001	0.001	0.000	0.000	0.000	0.000
94	A	51	ASP	-1	-0.958	-0.855	66.204	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	52	ALA	0	0.030	-0.100	62.074	0.001	0.001	0.000	0.000	0.000	0.000
96	A	52	ALA	0	-0.067	0.096	61.148	0.000	0.000	0.000	0.000	0.000	0.000
97	A	53	GLU	0	0.100	-0.097	61.671	0.001	0.001	0.000	0.000	0.000	0.000
98	A	53	GLU	-1	-0.929	-0.779	61.632	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	54	VAL	0	0.009	-0.135	57.813	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	54	VAL	0	-0.043	0.131	55.758	0.000	0.000	0.000	0.000	0.000	0.000
101	A	55	TYR	0	0.084	-0.101	55.648	0.001	0.001	0.000	0.000	0.000	0.000
102	A	55	TYR	0	-0.127	0.046	55.335	0.000	0.000	0.000	0.000	0.000	0.000
103	A	56	LYS	0	0.053	-0.090	51.412	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	56	LYS	1	0.745	0.988	50.260	0.004	0.004	0.000	0.000	0.000	0.000
105	A	57	SER	0	0.089	-0.079	48.477	0.002	0.002	0.000	0.000	0.000	0.000
106	A	57	SER	0	-0.040	0.058	47.424	0.000	0.000	0.000	0.000	0.000	0.000
107	A	58	SER	0	-0.021	-0.081	47.357	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	58	SER	0	-0.048	0.082	48.507	0.001	0.001	0.000	0.000	0.000	0.000
109	A	59	GLY	0	-0.003	-0.111	45.788	0.002	0.002	0.000	0.000	0.000	0.000
110	A	60	ASN	0	0.071	0.035	46.572	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	60	ASN	0	-0.116	0.040	47.029	0.000	0.000	0.000	0.000	0.000	0.000
112	A	61	ILE	0	0.019	-0.091	49.283	0.000	0.000	0.000	0.000	0.000	0.000
113	A	61	ILE	0	-0.046	0.089	50.896	0.000	0.000	0.000	0.000	0.000	0.000
114	A	62	LEU	0	0.071	-0.101	50.965	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	62	LEU	0	-0.039	0.106	51.413	0.000	0.000	0.000	0.000	0.000	0.000
116	A	63	ILE	0	0.071	-0.103	53.367	0.001	0.001	0.000	0.000	0.000	0.000
117	A	63	ILE	0	-0.086	0.110	51.556	0.000	0.000	0.000	0.000	0.000	0.000
118	A	64	ARG	0	0.182	-0.073	54.904	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	64	ARG	1	0.744	0.983	59.351	0.007	0.007	0.000	0.000	0.000	0.000
120	A	65	VAL	0	-0.043	-0.127	55.619	0.002	0.002	0.000	0.000	0.000	0.000
121	A	65	VAL	0	-0.078	0.095	53.903	0.000	0.000	0.000	0.000	0.000	0.000
122	A	66	ALA	0	0.143	-0.078	57.133	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	66	ALA	0	-0.053	0.126	58.354	0.000	0.000	0.000	0.000	0.000	0.000
124	A	67	LYS	0	0.098	-0.099	56.522	0.000	0.000	0.000	0.000	0.000	0.000
125	A	67	LYS	1	0.742	1.008	57.333	0.014	0.014	0.000	0.000	0.000	0.000
126	A	68	ASP	0	0.041	-0.096	55.669	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	68	ASP	-1	-0.906	-0.828	57.440	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	69	GLU	0	0.140	-0.093	54.503	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	69	GLU	-1	-0.935	-0.827	53.550	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	70	LEU	0	0.104	-0.081	51.846	0.000	0.000	0.000	0.000	0.000	0.000
131	A	70	LEU	0	-0.094	0.096	50.372	0.000	0.000	0.000	0.000	0.000	0.000
132	A	71	THR	0	0.007	-0.107	50.822	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	71	THR	0	-0.078	0.036	52.555	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	72	GLU	0	0.142	-0.081	50.297	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	72	GLU	-1	-1.023	-0.846	49.842	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	73	GLU	0	0.076	-0.126	47.806	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	73	GLU	-1	-0.924	-0.795	48.013	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	74	LEU	0	0.024	-0.111	46.197	0.000	0.000	0.000	0.000	0.000	0.000
139	A	74	LEU	0	-0.094	0.095	46.553	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	75	GLN	0	0.137	-0.084	45.674	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	75	GLN	0	-0.102	0.085	46.162	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	76	GLU	0	0.072	-0.140	44.289	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	76	GLU	-1	-0.987	-0.838	44.168	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	77	LYS	0	0.074	-0.076	41.920	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	77	LYS	1	0.725	0.983	41.631	0.025	0.025	0.000	0.000	0.000	0.000
146	A	78	LEU	0	0.095	-0.111	40.827	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	78	LEU	0	-0.100	0.110	41.609	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	79	GLU	0	0.089	-0.137	40.426	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	79	GLU	-1	-0.923	-0.774	41.463	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	80	THR	0	-0.032	-0.132	38.194	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	80	THR	0	-0.071	0.058	37.241	0.002	0.002	0.000	0.000	0.000	0.000
152	A	81	LEU	0	0.044	-0.126	36.433	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	81	LEU	0	-0.071	0.129	36.581	0.000	0.000	0.000	0.000	0.000	0.000
154	A	82	GLN	0	0.136	-0.094	35.693	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	82	GLN	0	-0.066	0.130	38.299	0.003	0.003	0.000	0.000	0.000	0.000
156	A	83	LEU	0	0.094	-0.123	35.044	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	83	LEU	0	-0.092	0.122	33.928	0.000	0.000	0.000	0.000	0.000	0.000
158	A	84	ARG	0	0.034	-0.120	32.078	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	84	ARG	1	0.819	1.065	27.756	0.040	0.040	0.000	0.000	0.000	0.000
160	A	85	GLU	0	0.128	-0.125	31.015	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	85	GLU	-1	-0.965	-0.808	33.786	-0.060	-0.060	0.000	0.000	0.000	0.000
162	A	86	LYS	0	0.105	-0.095	30.927	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	86	LYS	1	0.879	1.087	32.052	0.058	0.058	0.000	0.000	0.000	0.000
164	A	87	THR	0	-0.060	-0.133	28.640	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	87	THR	0	-0.082	0.035	27.727	0.003	0.003	0.000	0.000	0.000	0.000
166	A	88	ILE	0	0.090	-0.108	26.851	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	88	ILE	0	-0.081	0.128	27.357	0.001	0.001	0.000	0.000	0.000	0.000
168	A	89	GLU	0	0.124	-0.130	26.054	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	89	GLU	-1	-0.886	-0.771	28.775	-0.104	-0.104	0.000	0.000	0.000	0.000
170	A	90	ARG	0	0.097	-0.070	25.832	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	90	ARG	1	0.767	1.031	25.464	0.058	0.058	0.000	0.000	0.000	0.000
172	A	91	GLN	0	0.007	-0.137	22.472	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	91	GLN	0	-0.066	0.111	21.748	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	92	GLU	0	0.134	-0.088	21.380	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	92	GLU	-1	-0.886	-0.776	23.879	-0.146	-0.146	0.000	0.000	0.000	0.000
176	A	93	GLU	0	0.082	-0.122	21.603	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	93	GLU	-1	-0.905	-0.788	23.825	-0.197	-0.197	0.000	0.000	0.000	0.000
178	A	94	ARG	0	0.061	-0.100	19.815	-0.022	-0.022	0.000	0.000	0.000	0.000
179	A	94	ARG	1	0.821	1.030	19.021	0.101	0.101	0.000	0.000	0.000	0.000
180	A	95	VAL	0	0.055	-0.107	17.041	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	95	VAL	0	-0.092	0.109	16.699	0.001	0.001	0.000	0.000	0.000	0.000
182	A	96	MET	0	0.104	-0.111	16.993	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	96	MET	0	-0.051	0.130	20.946	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	97	LYS	0	0.095	-0.076	17.823	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	97	LYS	1	0.725	0.996	17.838	0.226	0.226	0.000	0.000	0.000	0.000
186	A	98	LYS	0	0.114	-0.084	13.784	-0.058	-0.058	0.000	0.000	0.000	0.000
187	A	98	LYS	1	0.737	0.977	12.754	0.383	0.383	0.000	0.000	0.000	0.000
188	A	99	LEU	0	0.066	-0.106	12.707	-0.164	-0.164	0.000	0.000	0.000	0.000
189	A	99	LEU	0	-0.107	0.102	14.373	0.004	0.004	0.000	0.000	0.000	0.000
190	A	100	GLN	0	0.115	-0.071	13.797	-0.125	-0.125	0.000	0.000	0.000	0.000
191	A	100	GLN	0	-0.119	0.070	17.295	0.024	0.024	0.000	0.000	0.000	0.000
192	A	101	GLU	0	0.058	-0.129	13.150	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	101	GLU	-1	-0.879	-0.790	12.307	-0.448	-0.448	0.000	0.000	0.000	0.000
194	A	102	MET	0	0.146	-0.062	9.545	-0.120	-0.120	0.000	0.000	0.000	0.000
195	A	102	MET	0	-0.129	0.121	6.114	-0.171	-0.171	0.000	0.000	0.000	0.000
196	A	103	GLN	0	0.107	-0.094	10.116	-0.274	-0.274	0.000	0.000	0.000	0.000
197	A	103	GLN	0	-0.123	0.081	14.185	0.064	0.064	0.000	0.000	0.000	0.000
198	A	104	VAL	0	0.040	-0.120	12.777	-0.044	-0.044	0.000	0.000	0.000	0.000
199	A	104	VAL	0	-0.057	0.126	13.542	0.015	0.015	0.000	0.000	0.000	0.000
200	A	105	ASN	0	0.144	-0.054	8.854	0.098	0.098	0.000	0.000	0.000	0.000
201	A	105	ASN	0	-0.165	0.018	7.864	-0.116	-0.116	0.000	0.000	0.000	0.000
202	A	106	ILE	0	0.115	-0.069	9.078	-0.355	-0.355	0.000	0.000	0.000	0.000
203	A	106	ILE	0	-0.120	0.076	8.723	0.004	0.004	0.000	0.000	0.000	0.000
204	A	107	GLN	0	0.049	-0.118	9.942	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	107	GLN	0	-0.058	0.100	14.346	0.065	0.065	0.000	0.000	0.000	0.000
206	A	108	GLU	0	0.060	-0.121	12.405	0.097	0.097	0.000	0.000	0.000	0.000
207	A	108	GLU	-1	-0.993	-0.838	11.719	-0.728	-0.728	0.000	0.000	0.000	0.000
208	A	109	ALA	0	0.065	-0.106	8.550	0.249	0.249	0.000	0.000	0.000	0.000
209	A	109	ALA	0	-0.078	0.107	7.909	-0.154	-0.154	0.000	0.000	0.000	0.000
210	A	110	MET	0	-0.019	-0.129	9.754	-0.060	-0.060	0.000	0.000	0.000	0.000
211	A	110	MET	0	-0.120	0.075	11.654	0.045	0.045	0.000	0.000	0.000	0.000
212	A	111	LYS	0	-0.052	-0.107	12.783	0.147	0.147	0.000	0.000	0.000	0.000
213	A	111	LYS	1	0.906	0.958	15.573	0.623	0.623	0.000	0.000	0.000	0.000

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