FMO DATABASE

FMODB ID: LZ5Q9

Calculation Name: 4RVC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RVC

Chain ID: A

ChEMBL ID:

UniProt ID: U2YAF6

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3059764.936196
FMO2-HF: Nuclear repulsion	2965490.70788
FMO2-HF: Total energy	-94274.228316
FMO2-MP2: Total energy	-94550.212663

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-12.802	-5.094	0.885	-3.584	-5.009	-0.018

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.017

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	4	LEU	0	-0.014	0.009	3.799	-2.802	-1.266	-0.014	-0.681	-0.840	0.003
4	A	5	GLU	-1	-0.940	-0.975	2.341	-13.762	-9.695	0.875	-2.192	-2.751	-0.017
5	A	6	VAL	0	-0.014	-0.002	4.343	-0.120	-0.070	-0.001	-0.016	-0.034	0.000
6	A	7	LYS	1	0.849	0.892	7.450	1.210	1.210	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.828	-0.911	9.232	-0.781	-0.781	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.004	0.016	12.438	0.038	0.038	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.015	-0.042	14.033	0.057	0.057	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.045	0.019	17.813	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.012	0.016	19.941	0.025	0.025	0.000	0.000	0.000	0.000
12	A	13	TYR	0	0.001	0.015	23.350	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.050	0.023	26.409	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.063	0.031	27.523	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.021	-0.004	27.444	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.046	-0.035	22.084	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.058	-0.045	22.351	0.014	0.014	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.040	-0.010	16.791	0.021	0.021	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.782	-0.871	19.017	-0.295	-0.295	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.798	-0.865	15.795	-0.299	-0.299	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.008	0.006	12.842	0.012	0.012	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.030	0.016	9.001	-0.146	-0.146	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.064	-0.037	8.844	0.085	0.085	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.052	0.028	4.156	-0.753	-0.605	-0.001	-0.014	-0.132	0.000
25	A	26	VAL	0	-0.010	0.010	5.692	-0.356	-0.356	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.827	-0.917	3.423	4.385	5.499	0.027	-0.548	-0.594	-0.004
27	A	28	ARG	1	0.924	0.945	4.713	-3.497	-3.414	-0.001	-0.008	-0.074	0.000
28	A	29	GLY	0	-0.025	-0.004	6.739	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.855	-0.903	8.845	1.122	1.122	0.000	0.000	0.000	0.000
30	A	31	MET	0	-0.037	-0.033	10.738	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.008	0.004	10.368	-0.066	-0.066	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.014	0.002	13.561	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.045	-0.027	14.704	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.003	-0.016	17.088	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.070	0.025	20.430	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.029	0.021	22.829	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.044	0.014	24.843	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.003	-0.007	25.590	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.025	0.005	23.232	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.083	0.024	20.806	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.862	0.946	18.750	-0.105	-0.105	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.031	0.017	18.918	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.005	-0.011	19.664	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.018	0.005	14.247	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.029	0.016	15.324	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.940	0.970	16.558	0.051	0.051	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.026	-0.024	14.978	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.029	0.023	10.996	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.040	-0.007	12.847	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.009	-0.006	15.305	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.067	-0.029	16.262	0.006	0.006	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.079	-0.032	18.392	0.021	0.021	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.900	-0.946	17.227	-0.379	-0.379	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.039	-0.024	13.716	0.032	0.032	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.827	0.921	16.842	0.214	0.214	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.831	0.892	17.189	0.395	0.395	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.057	0.033	13.081	0.019	0.019	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.080	-0.045	9.507	0.029	0.029	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.019	0.002	8.384	-0.078	-0.078	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.067	-0.018	4.440	-0.316	-0.218	-0.001	-0.010	-0.087	0.000
61	A	62	ILE	0	0.056	0.019	5.347	0.156	0.156	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.027	-0.028	4.190	0.320	0.500	-0.001	-0.048	-0.131	0.000
63	A	64	GLY	0	0.000	0.009	3.559	-0.148	0.173	0.003	-0.060	-0.263	0.000
64	A	65	TYR	0	-0.021	-0.004	4.650	0.194	0.305	-0.001	-0.007	-0.103	0.000
65	A	66	ARG	1	0.994	0.974	7.267	1.611	1.611	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.007	0.008	10.177	0.107	0.107	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.000	-0.016	13.398	0.053	0.053	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.885	-0.931	12.030	-0.729	-0.729	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.006	-0.004	14.905	0.049	0.049	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.023	-0.007	14.738	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.936	-0.963	15.949	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.002	-0.004	12.339	0.057	0.057	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.039	-0.027	9.011	0.009	0.009	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.969	0.961	12.234	0.192	0.192	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.890	0.972	14.714	0.053	0.053	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.044	-0.019	9.050	0.154	0.154	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.007	-0.005	11.246	0.116	0.116	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.050	0.050	13.361	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.070	-0.050	16.704	0.021	0.021	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.012	-0.006	18.459	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.015	-0.006	21.371	0.005	0.005	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.753	-0.849	23.183	0.056	0.056	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.090	-0.076	25.527	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.077	-0.056	27.494	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.006	0.006	25.481	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.043	-0.031	28.210	0.007	0.007	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.031	0.010	26.371	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.964	-0.985	32.994	0.019	0.019	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.909	-0.962	36.086	0.014	0.014	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.042	-0.004	32.016	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.022	-0.052	35.818	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.027	-0.021	31.378	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.825	-0.915	32.233	0.077	0.077	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.824	-0.883	32.155	0.046	0.046	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.028	-0.008	29.343	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.000	-0.011	27.505	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.867	0.923	27.311	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.004	0.007	27.002	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.004	0.003	23.569	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.044	0.006	23.072	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	MET	0	-0.009	0.006	23.328	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.020	0.006	22.731	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.062	-0.058	16.308	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.037	0.000	19.185	0.011	0.011	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.056	-0.020	20.100	0.015	0.015	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.034	-0.042	22.397	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.857	-0.950	24.820	0.098	0.098	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.002	-0.013	26.737	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.873	-0.912	20.440	0.258	0.258	0.000	0.000	0.000	0.000
110	A	111	TYR	0	0.027	0.017	24.886	0.011	0.011	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.893	-0.961	26.818	0.117	0.117	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.862	0.947	22.883	-0.237	-0.237	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.800	0.873	18.687	-0.286	-0.286	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.031	0.033	26.018	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.004	-0.001	28.451	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.031	-0.026	27.357	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.074	0.061	23.814	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.011	-0.001	27.966	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.931	0.969	31.402	-0.157	-0.157	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.824	-0.888	26.366	0.223	0.223	0.000	0.000	0.000	0.000
121	A	122	PHE	0	-0.013	-0.002	25.207	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.789	0.874	30.975	-0.136	-0.136	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.039	-0.038	30.994	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.889	-0.940	34.571	0.102	0.102	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.927	0.959	36.004	-0.081	-0.081	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.925	0.957	36.664	-0.080	-0.080	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.081	0.053	33.217	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.052	0.023	36.681	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.066	-0.027	38.538	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.115	0.061	37.753	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.020	0.014	33.372	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.047	0.027	35.813	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	HIS	0	-0.018	-0.021	37.487	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.061	-0.014	34.639	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.046	0.019	37.673	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.945	0.958	30.218	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.086	0.053	32.822	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.077	-0.050	32.446	0.008	0.008	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.894	0.963	31.951	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.019	-0.007	28.690	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.866	0.927	27.699	-0.103	-0.103	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.002	0.009	28.229	0.010	0.010	0.000	0.000	0.000	0.000
143	A	144	MET	0	0.011	0.025	24.782	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.008	0.010	23.485	0.012	0.012	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.008	-0.004	23.445	0.020	0.020	0.000	0.000	0.000	0.000
146	A	147	CYS	0	-0.045	-0.029	24.558	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.013	0.013	19.712	0.004	0.004	0.000	0.000	0.000	0.000
148	A	149	PHE	0	-0.007	-0.028	18.624	0.020	0.020	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.028	0.004	20.901	0.018	0.018	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.022	0.001	18.859	0.005	0.005	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.881	-0.869	16.984	0.418	0.418	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.005	0.015	13.806	0.025	0.025	0.000	0.000	0.000	0.000
153	A	154	PRO	0	-0.020	-0.016	8.876	0.090	0.090	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.021	0.011	8.803	0.195	0.195	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.014	-0.004	11.178	-0.174	-0.174	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.010	0.000	12.442	0.039	0.039	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.013	-0.021	15.428	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.806	-0.908	18.731	0.090	0.090	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.918	-0.960	21.097	0.068	0.068	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.021	0.019	22.034	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	162	PHE	0	-0.004	-0.018	22.502	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.042	0.023	27.328	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.036	0.027	30.073	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.053	-0.016	27.608	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.795	-0.863	31.943	0.118	0.118	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.085	0.000	32.107	0.008	0.008	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.014	0.017	31.478	0.010	0.010	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.038	-0.018	30.140	0.011	0.011	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.001	0.005	27.091	0.015	0.015	0.000	0.000	0.000	0.000
170	A	171	HIS	0	-0.022	-0.003	26.515	0.012	0.012	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.033	0.015	26.419	0.019	0.019	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.009	-0.010	21.878	0.017	0.017	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.028	-0.023	22.216	0.030	0.030	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.890	-0.941	21.655	0.308	0.308	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.786	0.858	21.350	-0.256	-0.256	0.000	0.000	0.000	0.000
176	A	177	MET	0	-0.042	-0.013	17.964	0.043	0.043	0.000	0.000	0.000	0.000
177	A	178	ASN	0	0.001	0.002	16.922	0.098	0.098	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.843	-0.906	17.657	0.380	0.380	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.053	-0.035	15.401	0.064	0.064	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.836	0.921	12.591	-0.570	-0.570	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.002	-0.004	12.981	0.128	0.128	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.801	0.886	14.852	-0.464	-0.464	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.033	-0.022	10.710	0.065	0.065	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.012	0.008	9.191	0.290	0.290	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.033	0.025	8.846	0.101	0.101	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.040	-0.036	9.800	-0.200	-0.200	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.003	0.020	11.713	0.023	0.023	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.002	-0.017	13.455	-0.074	-0.074	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.007	0.005	17.163	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.011	-0.013	19.281	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	192	HIS	0	0.019	0.019	22.673	0.006	0.006	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.065	-0.024	25.324	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.046	0.017	23.760	0.022	0.022	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.048	0.032	25.025	0.016	0.016	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.011	-0.015	23.833	0.007	0.007	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.023	-0.002	20.684	0.025	0.025	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.845	-0.929	20.929	0.198	0.198	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.889	0.959	22.466	-0.189	-0.189	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.003	-0.022	20.347	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	201	CYS	0	-0.076	-0.002	16.890	0.037	0.037	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.782	-0.849	13.516	0.667	0.667	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.067	-0.052	12.110	-0.090	-0.090	0.000	0.000	0.000	0.000
203	A	204	PHE	0	0.005	-0.005	15.205	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.003	0.003	12.205	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.008	0.000	15.566	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.023	-0.010	16.324	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	208	HIS	0	0.033	-0.004	19.767	0.012	0.012	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.051	-0.032	22.941	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.062	0.036	21.309	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.805	0.886	18.863	0.181	0.181	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.026	0.013	14.025	0.027	0.027	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.879	0.944	17.469	0.060	0.060	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.046	0.023	18.696	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.875	0.928	10.928	0.159	0.159	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.015	0.023	14.771	-0.033	-0.033	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.044	-0.010	15.722	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.038	0.014	17.578	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.847	-0.926	21.119	0.179	0.179	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.877	-0.900	17.205	0.231	0.231	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.011	-0.009	18.519	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.843	0.916	21.884	-0.190	-0.190	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.887	0.937	23.129	-0.131	-0.131	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.068	-0.030	18.748	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.033	0.022	23.659	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.031	0.003	27.459	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.042	-0.032	28.595	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.913	0.930	28.659	-0.062	-0.062	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.049	0.032	28.605	0.011	0.011	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.030	0.017	28.421	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.024	-0.006	27.640	0.014	0.014	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.003	-0.027	21.876	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.957	-0.985	25.459	0.074	0.074	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.805	-0.877	28.302	0.079	0.079	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.036	-0.013	24.316	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	236	TYR	0	0.017	0.002	23.907	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	237	VAL	0	0.023	0.012	26.171	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.821	-0.891	28.910	0.020	0.020	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.058	-0.023	22.106	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.099	-0.057	26.393	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.736	0.867	28.410	-0.039	-0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)