FMO DATABASE

FMODB ID: YYL12

Calculation Name: 3VJP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VJP

Chain ID: A

ChEMBL ID:

UniProt ID: P40131

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:

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1894960.508983
FMO2-HF: Nuclear repulsion	1820139.353783
FMO2-HF: Total energy	-74821.1552
FMO2-MP2: Total energy	-75039.094722

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:1:GLN)

Summations of interaction energy for fragment #1(A:1: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.
-16.592	-11.843	1.301	-2.333	-3.716	0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.015

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	3	ILE	0	0.042	0.009	3.527	1.276	3.307	0.075	-0.663	-1.442	0.004
4	A	4	ASN	0	0.065	0.026	2.370	-6.906	-4.691	1.211	-1.543	-1.884	0.011
5	A	5	ALA	0	0.058	0.049	3.343	-2.169	-1.781	0.016	-0.120	-0.284	0.000
6	A	6	GLN	0	0.039	0.015	5.032	0.290	0.405	-0.001	-0.007	-0.106	0.000
7	A	7	LEU	0	-0.032	-0.019	7.299	-0.309	-0.309	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.014	-0.020	6.363	-0.271	-0.271	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.028	0.067	8.655	-0.216	-0.216	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.001	-0.003	10.816	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.014	-0.040	11.710	-0.081	-0.081	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.013	-0.058	11.746	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.020	-0.004	14.391	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.913	0.960	16.492	-0.340	-0.340	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.100	-0.042	15.974	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.113	0.066	18.986	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.024	-0.009	20.658	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.089	-0.041	21.389	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.046	-0.075	18.169	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.935	-0.958	18.596	0.233	0.233	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.961	-0.971	14.628	0.501	0.501	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.020	-0.017	12.393	0.075	0.075	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.047	0.027	8.214	0.050	0.050	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.061	-0.026	8.709	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.015	0.002	6.808	1.142	1.142	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.010	-0.008	6.629	-1.166	-1.166	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.908	0.946	8.356	-1.549	-1.549	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.001	0.001	11.089	-0.154	-0.154	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.009	0.005	10.884	0.314	0.314	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.043	0.001	7.970	-0.240	-0.240	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.033	0.026	10.004	-0.146	-0.146	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.030	-0.004	12.988	-0.179	-0.179	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.041	-0.019	8.391	0.051	0.051	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.006	-0.026	12.751	-0.101	-0.101	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.037	0.006	12.009	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.050	0.021	12.089	-0.160	-0.160	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.825	-0.907	7.680	-3.594	-3.594	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.047	-0.027	9.029	-0.446	-0.446	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.006	-0.009	10.905	0.119	0.119	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.001	0.017	14.085	0.054	0.054	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.028	0.009	10.345	0.110	0.110	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.012	-0.006	16.231	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	43	MET	0	0.013	0.008	18.097	0.106	0.106	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.040	-0.014	20.164	-0.063	-0.063	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.005	-0.007	22.045	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.037	-0.015	23.887	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.021	0.022	23.131	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.880	0.933	20.585	-0.722	-0.722	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.002	0.019	20.032	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.076	0.035	17.074	0.067	0.067	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.008	0.004	16.958	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.032	-0.006	15.882	0.204	0.204	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.006	0.021	15.625	-0.124	-0.124	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.041	0.010	16.070	0.212	0.212	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.006	-0.002	13.041	-0.103	-0.103	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.038	-0.032	16.249	0.030	0.030	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.038	0.042	13.910	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.932	0.948	15.857	-0.143	-0.143	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.015	0.031	18.235	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	ASN	0	0.000	-0.021	21.592	0.046	0.046	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.910	-0.944	16.951	0.042	0.042	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.925	0.960	19.517	-0.217	-0.217	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.929	0.971	16.132	-0.258	-0.258	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.006	-0.015	17.129	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.034	0.027	11.241	0.026	0.026	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.005	0.006	13.888	-0.064	-0.064	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.017	0.002	10.712	0.315	0.315	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.082	-0.073	11.359	-0.237	-0.237	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.007	0.008	11.424	0.240	0.240	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.000	-0.012	12.537	-0.271	-0.271	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.039	0.032	14.257	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.039	0.012	16.715	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.057	0.049	19.271	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.032	-0.019	22.420	0.013	0.013	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.001	0.004	26.200	0.014	0.014	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.018	0.010	28.328	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.026	-0.010	31.779	0.013	0.013	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.006	-0.006	33.483	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.009	-0.006	36.928	0.007	0.007	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.004	-0.004	38.578	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.005	0.008	41.850	0.006	0.006	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.046	-0.017	40.677	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.028	0.025	44.441	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.937	0.960	46.428	-0.141	-0.141	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.028	-0.007	46.635	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.004	0.025	46.435	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.960	0.981	44.750	-0.094	-0.094	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.016	0.020	38.140	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.076	-0.048	42.050	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.069	0.001	40.500	0.006	0.006	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.011	0.029	41.266	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.008	-0.002	42.045	0.006	0.006	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.004	0.009	36.933	0.012	0.012	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.028	0.011	34.318	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.001	0.011	30.073	0.015	0.015	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.942	0.974	28.584	-0.257	-0.257	0.000	0.000	0.000	0.000
97	A	98	ARG	1	1.019	1.006	22.928	-0.233	-0.233	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.040	-0.028	24.074	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.868	0.883	16.727	-0.847	-0.847	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.039	0.020	20.330	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.809	-0.864	17.530	0.865	0.865	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.077	-0.038	19.017	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.027	0.015	22.431	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.015	0.025	25.334	0.025	0.025	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.026	0.038	26.920	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.933	0.959	27.896	-0.308	-0.308	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.019	-0.033	27.695	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.038	-0.028	28.843	0.006	0.006	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.005	0.000	24.904	0.006	0.006	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.790	-0.893	28.592	0.147	0.147	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.038	0.007	30.891	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.881	0.945	31.058	-0.133	-0.133	0.000	0.000	0.000	0.000
113	A	114	GLN	0	0.008	-0.007	30.926	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.044	-0.017	35.314	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.035	0.034	37.822	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.953	-1.010	40.657	0.101	0.101	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.027	0.028	40.083	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.001	-0.009	42.129	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.037	0.004	42.092	0.011	0.011	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.027	-0.013	40.876	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.887	0.936	39.676	-0.209	-0.209	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.844	-0.918	43.510	0.142	0.142	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.052	-0.034	38.296	0.011	0.011	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.048	0.032	39.769	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.013	-0.013	38.529	0.009	0.009	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.011	0.000	34.485	0.005	0.005	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.010	-0.004	33.124	0.010	0.010	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.026	0.012	29.993	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.043	0.026	32.157	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.016	0.016	31.531	0.010	0.010	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.000	-0.018	31.875	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.041	-0.017	34.433	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	134	MET	0	-0.051	-0.015	35.342	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.005	0.012	37.023	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.971	0.984	40.145	-0.122	-0.122	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.061	-0.035	36.808	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.037	0.039	41.644	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	TRP	0	-0.051	-0.044	43.094	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.887	0.965	41.039	-0.087	-0.087	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.042	0.026	43.257	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.958	0.967	45.354	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.005	0.003	48.610	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.016	-0.007	50.101	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.011	0.002	48.743	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.915	0.963	49.590	-0.039	-0.039	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.001	0.000	44.569	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.019	0.004	42.326	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.038	-0.030	40.456	0.008	0.008	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.024	0.014	36.446	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.003	-0.005	36.186	0.011	0.011	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.020	0.001	32.106	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.022	0.003	32.308	0.015	0.015	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.966	-0.987	28.564	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.015	0.014	31.059	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.048	-0.027	32.974	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.018	0.015	34.623	0.010	0.010	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.016	-0.009	36.816	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	159	ASN	0	0.049	0.022	39.526	0.011	0.011	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.026	-0.014	42.166	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.851	-0.922	44.749	0.041	0.041	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.047	0.017	47.102	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.081	-0.026	47.978	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.042	0.037	46.599	0.003	0.003	0.000	0.000	0.000	0.000
164	A	165	MET	0	-0.045	-0.039	46.869	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.019	-0.012	42.950	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.015	0.012	46.251	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.016	0.016	40.996	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.018	0.001	39.795	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.065	0.022	35.699	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.059	-0.045	32.947	0.011	0.011	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.026	0.003	34.513	0.005	0.005	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.031	-0.025	36.909	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.012	0.007	38.242	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.942	0.962	41.117	-0.107	-0.107	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.030	0.013	43.011	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.951	0.974	45.372	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	178	MET	0	0.023	0.010	44.628	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	THR	0	0.068	0.031	48.026	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.031	-0.013	48.554	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.010	0.007	51.016	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.027	0.000	43.101	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.031	-0.026	44.773	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.011	0.013	40.048	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.051	-0.025	38.556	0.005	0.005	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.089	0.041	36.570	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.044	-0.014	33.253	0.009	0.009	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.002	0.016	36.136	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.740	-0.875	35.303	0.099	0.099	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.002	-0.023	36.188	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.901	-0.941	38.032	0.064	0.064	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.101	-0.054	40.162	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.002	0.012	39.447	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.025	-0.019	39.117	0.010	0.010	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.003	0.005	33.372	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.011	-0.023	35.194	0.013	0.013	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.021	-0.012	27.630	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.007	0.009	28.856	0.006	0.006	0.000	0.000	0.000	0.000

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