FMO DATABASE

FMODB ID: 392KL

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	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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3059284.966047
FMO2-HF: Nuclear repulsion	2965012.050055
FMO2-HF: Total energy	-94272.915991
FMO2-MP2: Total energy	-94548.930036

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.
-13.368	-5.66	0.619	-3.469	-4.86	-0.019

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 : -0.023 / q_NPA : -0.014

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	-0.017	0.005	3.757	-3.183	-1.611	-0.009	-0.693	-0.870	0.002
4	A	5	GLU	-1	-0.931	-0.968	2.489	-15.591	-11.105	0.625	-2.405	-2.707	-0.020
5	A	6	VAL	0	-0.019	-0.004	4.411	-0.001	0.049	-0.001	-0.013	-0.036	0.000
6	A	7	LYS	1	0.942	0.958	7.567	1.425	1.425	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.886	-0.956	9.269	-0.833	-0.833	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.027	0.001	12.541	0.048	0.048	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.006	-0.033	14.087	0.067	0.067	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.043	0.017	17.870	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.006	0.009	20.014	0.031	0.031	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.005	0.011	23.424	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.050	0.023	26.492	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.057	0.025	27.604	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.018	-0.004	27.514	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.034	-0.018	22.130	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.065	-0.047	22.305	0.018	0.018	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.052	-0.023	16.778	0.025	0.025	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.856	-0.919	19.083	-0.336	-0.336	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.887	-0.939	15.830	-0.374	-0.374	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.026	-0.009	12.753	0.016	0.016	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.032	0.013	8.949	-0.170	-0.170	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.089	-0.045	8.837	0.128	0.128	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.073	0.043	4.116	-0.938	-0.793	-0.001	-0.013	-0.130	0.000
25	A	26	VAL	0	0.000	0.017	5.667	-0.274	-0.274	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.868	-0.932	3.799	6.028	6.549	0.004	-0.192	-0.333	-0.001
27	A	28	ARG	1	0.930	0.937	4.706	-3.998	-3.908	-0.001	-0.008	-0.081	0.000
28	A	29	GLY	0	-0.015	-0.002	6.764	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.843	-0.915	8.876	1.260	1.260	0.000	0.000	0.000	0.000
30	A	31	MET	0	-0.083	-0.043	10.740	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.028	0.018	10.502	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.023	0.004	13.544	-0.065	-0.065	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.047	-0.021	14.744	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.000	-0.021	17.098	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.056	0.015	20.405	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.024	0.017	22.813	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.076	0.033	24.850	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.006	-0.008	25.627	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.031	0.001	23.218	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.073	0.021	20.830	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.922	0.987	18.768	-0.086	-0.086	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.042	0.025	18.959	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.024	-0.004	19.459	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.034	0.019	14.206	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.037	0.015	15.393	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.934	0.967	16.406	0.098	0.098	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.015	-0.017	14.915	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.031	0.024	10.812	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.046	-0.006	12.578	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.001	-0.015	15.046	0.007	0.007	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.059	-0.030	16.035	0.014	0.014	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.071	-0.028	18.162	0.028	0.028	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.905	-0.950	17.063	-0.477	-0.477	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.051	-0.026	13.583	0.039	0.039	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.846	0.932	16.836	0.274	0.274	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.935	0.959	17.265	0.471	0.471	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.077	0.045	13.150	0.016	0.016	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.090	-0.051	9.556	0.035	0.035	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.021	0.009	8.408	-0.093	-0.093	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.076	-0.021	4.336	-0.425	-0.314	-0.001	-0.015	-0.095	0.000
61	A	62	ILE	0	0.060	0.020	5.090	-0.045	0.030	-0.001	-0.008	-0.066	0.000
62	A	63	ASN	0	-0.030	-0.026	4.011	0.284	0.505	0.000	-0.052	-0.170	0.000
63	A	64	GLY	0	-0.011	0.004	3.456	-0.057	0.275	0.005	-0.063	-0.275	0.000
64	A	65	TYR	0	-0.027	-0.008	4.697	0.293	0.398	-0.001	-0.007	-0.097	0.000
65	A	66	ARG	1	1.008	0.982	7.706	1.667	1.667	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.011	0.017	10.101	0.127	0.127	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.002	-0.018	13.268	0.063	0.063	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.882	-0.927	12.339	-0.843	-0.843	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.004	-0.006	14.851	0.058	0.058	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.023	-0.009	14.633	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.914	-0.956	15.784	-0.165	-0.165	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.025	-0.026	12.082	0.070	0.070	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.036	-0.026	8.812	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.966	0.962	12.021	0.272	0.272	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.935	1.011	14.470	0.156	0.156	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.052	-0.029	9.041	0.149	0.149	0.000	0.000	0.000	0.000
77	A	78	PHE	0	0.000	-0.002	10.986	0.108	0.108	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.045	0.041	13.081	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.039	-0.032	16.393	0.021	0.021	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.019	-0.009	18.147	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.036	-0.025	21.261	0.007	0.007	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.825	-0.893	23.098	0.032	0.032	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.071	-0.033	25.570	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.111	-0.077	27.249	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.004	0.001	25.096	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.048	-0.039	27.916	0.007	0.007	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.023	0.005	26.130	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.965	-0.989	32.720	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.922	-0.964	36.098	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.018	0.006	31.786	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.012	-0.029	35.556	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.022	-0.013	31.338	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.888	-0.964	31.974	0.064	0.064	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.872	-0.920	31.913	0.026	0.026	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.011	0.000	29.069	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.007	-0.015	27.490	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.942	0.974	27.117	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.005	0.015	26.588	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.001	0.001	23.269	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.048	0.009	22.852	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	MET	0	-0.018	-0.003	23.144	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.030	-0.004	22.461	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.080	-0.057	16.343	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.051	-0.010	19.011	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.049	-0.017	20.039	0.016	0.016	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.027	-0.018	22.202	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.855	-0.949	24.624	0.084	0.084	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.008	-0.006	26.516	0.006	0.006	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.963	-0.978	20.278	0.234	0.234	0.000	0.000	0.000	0.000
110	A	111	TYR	0	0.023	0.017	24.672	0.013	0.013	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.878	-0.956	26.606	0.110	0.110	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.870	0.947	22.796	-0.234	-0.234	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.867	0.924	18.369	-0.276	-0.276	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.032	0.037	25.884	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.002	-0.004	28.392	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.031	-0.030	27.399	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.077	0.059	23.893	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.008	0.002	27.991	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.937	0.975	31.425	-0.160	-0.160	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.881	-0.921	26.298	0.236	0.236	0.000	0.000	0.000	0.000
121	A	122	PHE	0	0.007	0.006	25.251	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.791	0.862	30.991	-0.132	-0.132	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.048	-0.043	30.869	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.874	-0.938	34.588	0.104	0.104	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.922	0.959	36.027	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.921	0.955	36.686	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.097	0.056	33.358	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.053	0.023	36.681	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.067	-0.025	38.432	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.113	0.059	37.484	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.018	0.007	33.129	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.008	0.012	35.516	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	HIS	0	-0.034	-0.023	37.188	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.051	-0.008	34.524	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.044	0.018	37.735	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.996	0.973	32.223	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.122	0.066	32.860	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.067	-0.039	32.449	0.007	0.007	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.948	0.982	31.623	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.025	0.008	28.621	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.869	0.933	27.702	-0.099	-0.099	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.000	0.010	28.239	0.010	0.010	0.000	0.000	0.000	0.000
143	A	144	MET	0	0.010	0.021	24.269	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.016	0.017	23.406	0.009	0.009	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.016	-0.006	23.458	0.020	0.020	0.000	0.000	0.000	0.000
146	A	147	CYS	0	-0.035	-0.024	24.345	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.025	0.022	19.682	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	PHE	0	-0.023	-0.033	18.451	0.018	0.018	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.026	0.002	20.921	0.022	0.022	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.004	-0.016	18.716	0.007	0.007	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.912	-0.924	16.918	0.418	0.418	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.012	0.004	13.779	0.022	0.022	0.000	0.000	0.000	0.000
153	A	154	PRO	0	-0.023	-0.010	8.677	0.112	0.112	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.025	0.007	8.750	0.225	0.225	0.000	0.000	0.000	0.000
155	A	156	TYR	0	-0.009	-0.015	11.187	-0.180	-0.180	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.009	-0.002	12.403	0.040	0.040	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.017	-0.025	15.469	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.892	-0.966	18.763	0.053	0.053	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.953	-0.984	21.132	0.045	0.045	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.009	0.013	22.102	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	162	PHE	0	-0.015	-0.024	22.623	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.045	0.019	27.340	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.041	0.031	30.097	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.068	-0.027	27.421	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.805	-0.859	31.942	0.116	0.116	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.078	-0.005	32.110	0.009	0.009	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.007	0.015	31.484	0.011	0.011	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.026	-0.009	30.072	0.011	0.011	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.003	0.005	27.026	0.015	0.015	0.000	0.000	0.000	0.000
170	A	171	HIS	0	0.011	0.009	26.521	0.016	0.016	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.043	0.023	26.431	0.021	0.021	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.013	-0.009	21.776	0.018	0.018	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.025	-0.027	22.226	0.031	0.031	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.932	-0.959	21.667	0.343	0.343	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.900	0.953	21.347	-0.257	-0.257	0.000	0.000	0.000	0.000
176	A	177	MET	0	-0.055	-0.012	17.958	0.042	0.042	0.000	0.000	0.000	0.000
177	A	178	ASN	0	0.001	-0.005	16.939	0.116	0.116	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.905	-0.954	17.680	0.413	0.413	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.028	-0.008	15.415	0.066	0.066	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.891	0.980	12.495	-0.612	-0.612	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.002	-0.001	13.010	0.158	0.158	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.810	0.907	14.891	-0.484	-0.484	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.035	-0.018	10.751	0.075	0.075	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.004	0.011	9.225	0.318	0.318	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.032	0.023	8.852	0.149	0.149	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.028	-0.029	9.809	-0.239	-0.239	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.005	0.017	11.812	0.030	0.030	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.001	-0.017	13.471	-0.075	-0.075	0.000	0.000	0.000	0.000
189	A	190	SER	0	0.001	0.015	17.175	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.031	0.007	19.300	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	192	HIS	0	0.027	0.015	22.685	0.009	0.009	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.070	-0.025	25.333	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.051	0.016	23.564	0.023	0.023	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.041	0.030	25.004	0.018	0.018	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.009	-0.015	23.654	0.011	0.011	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.019	0.003	20.647	0.028	0.028	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.882	-0.948	20.914	0.220	0.220	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.897	0.965	22.453	-0.208	-0.208	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.006	-0.025	20.351	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	CYS	0	-0.070	-0.026	16.928	0.042	0.042	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.816	-0.884	13.568	0.771	0.771	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.063	-0.035	12.108	-0.094	-0.094	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.005	-0.011	15.163	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.006	0.008	12.237	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.006	-0.001	15.514	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.030	-0.014	16.108	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	208	HIS	0	0.030	-0.002	19.748	0.018	0.018	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.056	-0.035	22.927	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.057	0.032	21.329	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.881	0.946	18.870	0.205	0.205	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.033	0.013	14.039	0.032	0.032	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.876	0.941	17.439	0.092	0.092	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.048	0.024	18.642	0.001	0.001	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.863	0.915	10.468	0.222	0.222	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.027	0.030	14.695	-0.030	-0.030	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.069	0.025	15.636	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.052	0.018	17.522	-0.047	-0.047	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.873	-0.950	21.085	0.214	0.214	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.890	-0.929	16.787	0.279	0.279	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.004	-0.016	18.605	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.860	0.932	21.778	-0.212	-0.212	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.891	0.940	23.198	-0.159	-0.159	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.070	-0.031	18.727	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.039	0.025	23.710	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.028	-0.005	27.356	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.023	-0.025	28.485	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.892	0.933	28.603	-0.082	-0.082	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.044	0.026	28.551	0.014	0.014	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.004	0.029	28.317	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.034	0.031	27.594	0.016	0.016	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.019	-0.013	21.746	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.970	-0.994	25.428	0.068	0.068	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.837	-0.921	28.280	0.085	0.085	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.024	-0.007	24.029	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	236	TYR	0	0.024	0.008	23.889	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	237	VAL	0	0.005	-0.002	26.108	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.962	-0.980	28.542	0.016	0.016	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.049	-0.023	21.996	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.120	-0.063	26.408	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.893	0.972	28.363	-0.031	-0.031	0.000	0.000	0.000	0.000

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