FMO DATABASE

FMODB ID: VRMM1

Calculation Name: 2VLD-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2VLD

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9V2E8

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	OptAll
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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2561030.006827
FMO2-HF: Nuclear repulsion	2468049.769755
FMO2-HF: Total energy	-92980.237072
FMO2-MP2: Total energy	-93253.822356

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:MET)

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

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.
-5.726	-0.385	2.785	-2.378	-5.748	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.000

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	LYS	1	0.810	0.867	3.203	-1.619	0.703	0.081	-1.173	-1.230	0.002
4	A	4	VAL	0	-0.011	0.008	5.142	0.372	0.372	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.009	0.004	2.311	-1.083	-0.424	2.063	-0.500	-2.222	-0.003
6	A	6	ILE	0	0.007	-0.006	5.356	-0.045	-0.018	-0.001	-0.002	-0.025	0.000
7	A	7	LYS	1	0.883	0.923	8.705	-0.503	-0.503	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.963	-0.989	11.475	0.362	0.362	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.007	0.011	14.396	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.096	-0.013	13.362	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.056	-0.017	15.291	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.775	-0.902	16.589	0.264	0.264	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.923	-0.961	16.431	0.287	0.287	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.758	-0.829	12.501	0.479	0.479	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.027	-0.021	12.086	0.079	0.079	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.795	0.901	13.469	-0.259	-0.259	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.900	-0.944	9.834	0.706	0.706	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.041	-0.029	7.176	0.215	0.215	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.014	-0.007	9.511	0.047	0.047	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.892	-0.943	11.548	0.409	0.409	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.063	-0.028	3.750	-0.510	0.093	0.096	-0.144	-0.554	0.000
22	A	22	ALA	0	-0.002	-0.004	7.475	0.051	0.051	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.825	-0.899	9.146	0.039	0.039	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.848	0.936	6.808	-0.177	-0.177	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.035	-0.046	2.872	-2.609	-1.441	0.474	-0.441	-1.200	-0.002
26	A	26	GLY	0	0.014	0.035	7.579	-0.233	-0.233	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.029	-0.025	9.149	-0.095	-0.095	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.031	-0.019	10.037	0.025	0.025	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.011	0.007	10.581	0.048	0.048	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.064	-0.049	12.494	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.036	0.034	14.003	0.032	0.032	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.022	-0.024	14.749	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.043	0.013	18.674	0.018	0.018	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.813	0.890	21.383	-0.132	-0.132	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.033	-0.008	23.989	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.816	0.907	26.089	-0.096	-0.096	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.025	-0.016	26.781	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.019	-0.014	29.023	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.052	-0.060	29.759	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.835	-0.903	32.028	0.059	0.059	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.091	0.043	33.080	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.875	0.949	35.489	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.003	0.004	37.872	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.892	0.930	35.822	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.007	0.000	34.462	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.837	-0.905	33.400	0.079	0.079	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.048	-0.018	30.445	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.069	0.027	31.702	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.861	-0.913	30.111	0.108	0.108	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.014	-0.016	28.823	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.816	-0.853	25.431	0.130	0.130	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.746	0.868	24.107	-0.110	-0.110	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.018	0.015	18.837	0.014	0.014	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.014	-0.008	19.164	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.021	0.003	16.585	0.020	0.020	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.023	0.004	15.499	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.850	0.910	15.160	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.084	0.042	13.004	0.014	0.014	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.764	-0.830	15.625	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.047	0.020	18.835	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.107	-0.080	20.545	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.025	0.009	19.810	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.010	-0.012	21.134	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.043	0.037	21.803	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.020	-0.007	23.320	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.096	0.041	24.793	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.054	0.028	27.179	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.836	0.903	28.290	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.909	0.951	29.990	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.983	0.985	29.000	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.840	-0.894	28.238	0.031	0.031	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.016	0.016	25.706	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.049	-0.033	27.680	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.008	-0.004	27.906	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.010	-0.009	25.735	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.014	0.007	25.065	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.001	0.012	24.731	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.061	0.031	23.096	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.034	-0.011	22.881	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.050	-0.038	23.822	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.805	0.899	17.842	-0.166	-0.166	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.066	0.027	17.834	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.089	-0.057	20.321	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.006	0.001	18.149	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.953	0.971	20.424	-0.126	-0.126	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.901	-0.924	21.837	0.168	0.168	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.047	-0.022	22.505	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.022	0.001	19.639	0.022	0.022	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.014	0.006	21.634	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.011	0.006	21.496	0.012	0.012	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.009	-0.015	24.098	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.001	0.006	26.183	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.977	0.986	28.714	-0.063	-0.063	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.863	0.939	25.122	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.939	0.957	31.915	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.025	0.017	34.330	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.086	-0.064	31.694	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.810	-0.892	30.701	0.041	0.041	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.788	0.873	28.642	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.004	0.017	25.563	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.854	-0.913	25.646	0.111	0.111	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.026	0.006	22.279	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.816	-0.912	23.900	0.118	0.118	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.001	-0.014	19.516	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.041	-0.010	23.824	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.837	-0.937	22.181	0.209	0.209	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.033	-0.007	17.817	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.028	-0.046	18.373	0.019	0.019	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.016	0.014	14.146	0.026	0.026	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.017	0.005	10.577	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.001	0.006	9.743	0.058	0.058	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.011	0.000	6.466	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.024	-0.025	7.129	-0.140	-0.140	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.006	0.000	3.500	-0.512	0.050	0.072	-0.118	-0.517	0.000
115	A	115	ALA	0	-0.052	-0.029	7.600	-0.289	-0.289	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.764	-0.857	10.890	-0.690	-0.690	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.920	-0.956	12.761	-0.160	-0.160	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.135	-0.090	16.169	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.901	-0.944	19.059	-0.172	-0.172	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.862	-0.913	21.284	-0.093	-0.093	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.003	0.016	23.976	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.022	-0.020	26.063	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.050	-0.031	29.048	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.001	0.010	31.851	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.045	0.021	35.039	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.045	-0.054	35.599	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.733	-0.875	35.138	-0.066	-0.066	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.039	0.032	39.048	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.831	-0.892	40.372	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.046	-0.016	39.673	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.036	0.010	43.187	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.009	0.002	45.098	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.046	0.028	46.340	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.012	-0.011	44.769	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.021	-0.032	48.058	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.977	-0.963	50.978	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.019	-0.025	51.872	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.048	0.025	51.958	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.840	0.906	52.414	0.025	0.025	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.050	-0.023	48.285	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.020	0.006	46.518	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.813	-0.896	49.933	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.790	-0.851	53.503	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.011	-0.011	56.986	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.021	0.011	49.755	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.829	0.908	54.666	0.020	0.020	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.019	0.028	50.108	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.044	-0.023	51.129	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.014	-0.018	48.552	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.888	0.935	44.860	0.030	0.030	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.940	-0.969	40.382	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.883	0.965	42.911	0.016	0.016	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.015	-0.016	43.424	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.018	0.007	42.757	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.817	0.900	43.630	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.029	0.041	40.078	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.007	-0.017	39.016	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.019	0.002	38.647	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.019	0.021	39.525	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.821	-0.906	38.345	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.010	-0.007	41.445	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.011	0.015	45.151	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.021	-0.003	47.847	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.012	0.025	51.366	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.749	-0.856	53.750	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.804	0.874	55.470	0.017	0.017	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.861	-0.906	58.201	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.005	0.007	58.521	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.019	-0.014	54.004	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.017	0.011	49.798	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.017	-0.010	48.106	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.014	-0.005	43.001	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.008	-0.010	44.042	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.778	-0.862	36.295	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.027	-0.014	39.803	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.790	0.870	33.645	0.047	0.047	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.882	0.917	31.977	0.075	0.075	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.836	0.904	28.589	0.110	0.110	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.856	0.911	31.516	0.090	0.090	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.066	0.047	31.752	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.799	-0.921	29.467	-0.068	-0.068	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.019	0.005	30.079	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.002	0.015	29.283	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.014	-0.005	31.398	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.018	-0.006	34.081	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.014	-0.020	33.472	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.133	-0.065	33.482	0.005	0.005	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.034	0.024	36.074	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.798	0.885	38.579	0.012	0.012	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.877	0.953	35.594	0.019	0.019	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.013	-0.011	37.489	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.033	0.016	42.382	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.823	-0.912	41.688	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.049	-0.044	42.984	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.003	-0.005	44.955	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.847	0.928	47.116	0.012	0.012	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.969	-0.983	46.288	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.899	-0.922	49.582	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.085	-0.072	50.873	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.013	0.024	53.005	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.808	-0.913	49.984	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.060	-0.023	51.851	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.038	-0.021	48.083	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.758	0.813	48.700	0.022	0.022	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.040	0.000	44.767	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.024	0.002	44.513	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.017	-0.007	36.604	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.041	-0.018	40.774	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.044	0.020	36.945	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.027	0.032	36.420	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.062	-0.032	36.353	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.044	0.036	35.252	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.012	0.002	30.731	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.766	-0.870	33.890	-0.042	-0.042	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.021	0.005	32.913	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.007	0.011	33.890	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.842	0.889	35.382	0.048	0.048	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.819	0.884	36.662	0.039	0.039	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.022	-0.004	35.023	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.020	-0.013	38.104	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.800	-0.881	41.087	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.814	0.901	38.107	0.016	0.016	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.824	-0.893	40.355	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.005	0.021	42.976	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.037	-0.010	41.223	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.807	-0.904	44.405	-0.026	-0.026	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.023	-0.028	39.675	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.852	0.918	42.973	0.036	0.036	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.857	0.928	41.109	0.059	0.059	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.000	-0.004	42.001	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.818	-0.906	40.052	-0.069	-0.069	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.020	0.011	36.990	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.060	-0.025	40.285	-0.002	-0.002	0.000	0.000	0.000	0.000

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