FMO DATABASE

FMODB ID: N1M8Q

Calculation Name: 4UV2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4UV2

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEA2

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:

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	234
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2626913.380801
FMO2-HF: Nuclear repulsion	2536681.982478
FMO2-HF: Total energy	-90231.398323
FMO2-MP2: Total energy	-90495.851992

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:18:ALA)

Summations of interaction energy for fragment #1(A:18:ALA)

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.
-21.13	-16.448	3.867	-3.255	-5.294	0.009

Interaction energy analysis for fragmet #1(A:18:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.025

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	20	SER	0	0.032	0.009	3.470	-1.693	0.323	0.012	-0.950	-1.078	0.000
4	A	21	TYR	0	-0.011	-0.011	2.977	-0.147	0.715	0.148	-0.280	-0.729	-0.002
5	A	22	LYS	1	0.885	0.953	2.615	-14.814	-14.096	2.662	-1.463	-1.917	0.015
6	A	23	ASP	-1	-0.734	-0.823	6.587	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	24	LEU	0	0.011	0.010	7.582	0.161	0.161	0.000	0.000	0.000	0.000
8	A	25	THR	0	-0.011	-0.026	7.852	0.261	0.261	0.000	0.000	0.000	0.000
9	A	26	HIS	0	-0.125	-0.065	9.696	0.210	0.210	0.000	0.000	0.000	0.000
10	A	27	LEU	0	-0.011	0.014	12.265	0.053	0.053	0.000	0.000	0.000	0.000
11	A	28	PRO	0	0.011	0.028	14.535	0.022	0.022	0.000	0.000	0.000	0.000
12	A	29	ALA	0	0.033	0.009	18.366	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	30	PRO	0	0.027	0.020	19.572	0.014	0.014	0.000	0.000	0.000	0.000
14	A	31	THR	0	-0.047	-0.044	22.550	0.007	0.007	0.000	0.000	0.000	0.000
15	A	32	GLY	0	0.008	0.005	25.093	0.010	0.010	0.000	0.000	0.000	0.000
16	A	33	LYS	1	0.848	0.920	18.615	0.185	0.185	0.000	0.000	0.000	0.000
17	A	34	ILE	0	0.012	0.016	20.978	0.012	0.012	0.000	0.000	0.000	0.000
18	A	35	PHE	0	-0.012	-0.015	22.140	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	36	VAL	0	0.023	0.013	20.256	0.005	0.005	0.000	0.000	0.000	0.000
20	A	37	SER	0	-0.062	-0.014	22.760	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	38	VAL	0	0.004	-0.002	18.533	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	39	TYR	0	-0.006	-0.014	21.836	0.020	0.020	0.000	0.000	0.000	0.000
23	A	40	ASN	0	-0.031	-0.036	20.700	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	41	ILE	0	-0.008	0.013	14.801	0.002	0.002	0.000	0.000	0.000	0.000
25	A	42	GLN	0	0.010	0.012	18.834	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	43	ASP	-1	-0.773	-0.858	19.584	-0.323	-0.323	0.000	0.000	0.000	0.000
27	A	44	GLU	-1	-0.860	-0.906	20.475	-0.212	-0.212	0.000	0.000	0.000	0.000
28	A	45	THR	0	-0.056	-0.033	18.663	0.022	0.022	0.000	0.000	0.000	0.000
29	A	46	GLY	0	0.004	0.007	22.044	0.019	0.019	0.000	0.000	0.000	0.000
30	A	47	GLN	0	-0.044	-0.019	21.183	0.023	0.023	0.000	0.000	0.000	0.000
31	A	48	PHE	0	0.003	-0.009	22.411	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	49	LYS	1	0.881	0.948	16.411	0.302	0.302	0.000	0.000	0.000	0.000
33	A	50	PRO	0	0.025	0.021	22.792	0.009	0.009	0.000	0.000	0.000	0.000
34	A	51	TYR	0	0.035	0.027	25.685	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	52	PRO	0	-0.027	-0.023	26.266	0.002	0.002	0.000	0.000	0.000	0.000
36	A	53	ALA	0	-0.026	-0.010	24.053	0.000	0.000	0.000	0.000	0.000	0.000
37	A	54	SER	0	0.015	0.006	26.047	0.008	0.008	0.000	0.000	0.000	0.000
38	A	55	ASN	0	0.059	0.018	26.499	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	56	PHE	0	0.007	0.013	27.144	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	57	SER	0	-0.052	-0.039	22.404	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	58	THR	0	0.019	0.018	19.704	0.004	0.004	0.000	0.000	0.000	0.000
42	A	59	ALA	0	-0.054	-0.032	19.454	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	60	VAL	0	0.047	0.031	14.290	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	61	PRO	0	0.007	-0.001	12.403	0.033	0.033	0.000	0.000	0.000	0.000
45	A	62	GLN	0	-0.032	-0.026	15.547	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	63	SER	0	-0.007	-0.021	14.237	0.011	0.011	0.000	0.000	0.000	0.000
47	A	64	ALA	0	0.067	0.031	13.580	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	65	THR	0	0.063	0.030	14.331	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	66	ALA	0	0.026	0.020	15.002	0.003	0.003	0.000	0.000	0.000	0.000
50	A	67	MET	0	-0.023	0.010	10.191	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	68	LEU	0	0.052	0.034	11.344	-0.070	-0.070	0.000	0.000	0.000	0.000
52	A	69	VAL	0	0.006	-0.004	13.722	0.011	0.011	0.000	0.000	0.000	0.000
53	A	70	THR	0	-0.034	-0.030	10.122	0.056	0.056	0.000	0.000	0.000	0.000
54	A	71	ALA	0	0.033	0.014	9.682	0.020	0.020	0.000	0.000	0.000	0.000
55	A	72	LEU	0	0.022	0.007	10.884	0.057	0.057	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.917	0.967	14.186	0.384	0.384	0.000	0.000	0.000	0.000
57	A	74	ASP	-1	-0.832	-0.905	9.837	-0.609	-0.609	0.000	0.000	0.000	0.000
58	A	75	SER	0	-0.034	-0.019	11.628	0.055	0.055	0.000	0.000	0.000	0.000
59	A	76	ARG	1	0.862	0.919	12.702	0.195	0.195	0.000	0.000	0.000	0.000
60	A	77	TRP	0	0.015	0.010	15.838	0.046	0.046	0.000	0.000	0.000	0.000
61	A	78	PHE	0	-0.009	0.005	16.362	0.029	0.029	0.000	0.000	0.000	0.000
62	A	79	ILE	0	-0.054	-0.029	18.996	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	80	PRO	0	0.008	0.016	17.451	0.016	0.016	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.084	-0.041	20.518	0.016	0.016	0.000	0.000	0.000	0.000
65	A	82	GLU	-1	-0.806	-0.918	22.698	-0.243	-0.243	0.000	0.000	0.000	0.000
66	A	83	ARG	1	0.850	0.909	24.212	0.188	0.188	0.000	0.000	0.000	0.000
67	A	84	GLN	0	0.065	0.051	21.763	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	85	GLY	0	0.022	0.012	25.394	0.010	0.010	0.000	0.000	0.000	0.000
69	A	86	LEU	0	-0.023	-0.014	27.345	0.012	0.012	0.000	0.000	0.000	0.000
70	A	87	GLN	0	-0.002	-0.011	29.761	0.011	0.011	0.000	0.000	0.000	0.000
71	A	88	ASN	0	0.036	0.017	28.781	0.016	0.016	0.000	0.000	0.000	0.000
72	A	89	LEU	0	0.038	0.027	28.206	0.009	0.009	0.000	0.000	0.000	0.000
73	A	90	LEU	0	-0.019	-0.027	31.467	0.009	0.009	0.000	0.000	0.000	0.000
74	A	91	ASN	0	0.017	0.017	34.549	0.012	0.012	0.000	0.000	0.000	0.000
75	A	92	GLU	-1	-0.826	-0.913	32.489	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	93	ARG	1	0.837	0.911	32.716	0.110	0.110	0.000	0.000	0.000	0.000
77	A	94	LYS	1	0.845	0.940	36.953	0.094	0.094	0.000	0.000	0.000	0.000
78	A	95	ILE	0	0.056	0.034	37.244	0.005	0.005	0.000	0.000	0.000	0.000
79	A	96	ILE	0	0.025	0.001	35.003	0.004	0.004	0.000	0.000	0.000	0.000
80	A	97	ARG	1	0.869	0.930	39.418	0.080	0.080	0.000	0.000	0.000	0.000
81	A	98	ALA	0	0.084	0.053	42.596	0.003	0.003	0.000	0.000	0.000	0.000
82	A	99	ALA	0	-0.036	-0.016	42.128	0.003	0.003	0.000	0.000	0.000	0.000
83	A	100	GLN	0	-0.071	-0.055	40.365	0.004	0.004	0.000	0.000	0.000	0.000
84	A	101	GLU	-1	-0.932	-0.969	45.276	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	102	ASN	0	-0.015	-0.003	47.713	0.004	0.004	0.000	0.000	0.000	0.000
86	A	103	GLY	0	-0.011	0.005	49.097	0.002	0.002	0.000	0.000	0.000	0.000
87	A	104	THR	0	-0.050	-0.040	49.765	0.000	0.000	0.000	0.000	0.000	0.000
88	A	105	VAL	0	-0.025	0.009	43.439	0.000	0.000	0.000	0.000	0.000	0.000
89	A	106	ALA	0	0.032	0.013	44.657	0.002	0.002	0.000	0.000	0.000	0.000
90	A	107	ILE	0	0.031	0.002	44.027	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	108	ASN	0	-0.015	-0.018	41.773	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	109	ASN	0	-0.005	0.001	39.633	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	110	ARG	1	0.926	0.990	39.958	0.044	0.044	0.000	0.000	0.000	0.000
94	A	111	ILE	0	0.013	-0.004	35.505	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	112	PRO	0	0.002	0.003	36.591	0.000	0.000	0.000	0.000	0.000	0.000
96	A	113	LEU	0	-0.019	-0.013	35.677	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	114	GLN	0	0.040	0.034	33.201	0.001	0.001	0.000	0.000	0.000	0.000
98	A	115	SER	0	0.037	0.010	35.898	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	116	LEU	0	-0.033	-0.014	30.833	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	117	THR	0	0.017	0.021	28.074	0.002	0.002	0.000	0.000	0.000	0.000
101	A	118	ALA	0	0.010	0.005	29.774	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	119	ALA	0	0.028	0.007	26.824	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	120	ASN	0	-0.005	-0.002	28.791	0.006	0.006	0.000	0.000	0.000	0.000
104	A	121	ILE	0	0.009	0.017	23.405	0.001	0.001	0.000	0.000	0.000	0.000
105	A	122	MET	0	-0.026	-0.009	24.780	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	123	VAL	0	-0.006	-0.007	18.798	0.000	0.000	0.000	0.000	0.000	0.000
107	A	124	GLU	-1	-0.816	-0.892	20.952	-0.216	-0.216	0.000	0.000	0.000	0.000
108	A	125	GLY	0	0.021	-0.009	18.569	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	126	SER	0	-0.040	-0.031	18.914	0.014	0.014	0.000	0.000	0.000	0.000
110	A	127	ILE	0	-0.030	-0.017	15.494	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	128	ILE	0	0.037	0.014	17.805	0.025	0.025	0.000	0.000	0.000	0.000
112	A	129	GLY	0	0.002	-0.003	18.150	0.031	0.031	0.000	0.000	0.000	0.000
113	A	130	TYR	0	-0.081	-0.073	14.698	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	131	GLU	-1	-0.875	-0.906	17.017	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	132	SER	0	-0.016	-0.035	16.145	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	133	ASN	0	-0.031	-0.012	18.247	0.013	0.013	0.000	0.000	0.000	0.000
117	A	134	VAL	0	0.022	0.028	18.918	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	135	LYS	1	0.871	0.930	20.210	0.009	0.009	0.000	0.000	0.000	0.000
119	A	136	SER	0	0.085	0.065	20.992	0.004	0.004	0.000	0.000	0.000	0.000
120	A	137	GLY	0	0.067	0.040	22.823	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	138	GLY	0	-0.042	-0.013	22.285	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	139	VAL	0	0.026	-0.006	17.791	0.015	0.015	0.000	0.000	0.000	0.000
123	A	140	GLY	0	0.078	0.037	16.579	0.023	0.023	0.000	0.000	0.000	0.000
124	A	141	ALA	0	0.002	0.011	17.062	0.032	0.032	0.000	0.000	0.000	0.000
125	A	142	ARG	1	0.944	0.975	19.440	-0.112	-0.112	0.000	0.000	0.000	0.000
126	A	143	TYR	0	-0.018	-0.014	14.600	0.010	0.010	0.000	0.000	0.000	0.000
127	A	144	PHE	0	-0.007	0.004	11.592	0.060	0.060	0.000	0.000	0.000	0.000
128	A	145	GLY	0	-0.005	0.025	15.739	0.037	0.037	0.000	0.000	0.000	0.000
129	A	146	ILE	0	-0.038	-0.011	17.617	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	147	GLY	0	0.030	0.014	20.737	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	148	ALA	0	-0.046	-0.047	23.205	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	149	ASP	-1	-0.891	-0.946	25.467	0.016	0.016	0.000	0.000	0.000	0.000
133	A	150	THR	0	-0.010	-0.007	21.351	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	151	GLN	0	-0.014	-0.029	21.591	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	152	TYR	0	-0.061	-0.043	16.307	0.012	0.012	0.000	0.000	0.000	0.000
136	A	153	GLN	0	-0.040	-0.036	14.263	0.024	0.024	0.000	0.000	0.000	0.000
137	A	154	LEU	0	-0.026	-0.011	14.860	0.016	0.016	0.000	0.000	0.000	0.000
138	A	155	ASP	-1	-0.738	-0.837	12.023	-0.333	-0.333	0.000	0.000	0.000	0.000
139	A	156	GLN	0	-0.037	-0.018	12.341	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	157	ILE	0	-0.017	-0.009	11.414	0.019	0.019	0.000	0.000	0.000	0.000
141	A	158	ALA	0	0.003	0.009	12.985	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	159	VAL	0	-0.024	-0.024	12.781	0.005	0.005	0.000	0.000	0.000	0.000
143	A	160	ASN	0	-0.016	0.000	15.696	0.026	0.026	0.000	0.000	0.000	0.000
144	A	161	LEU	0	-0.029	-0.012	13.719	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	162	ARG	1	0.784	0.858	18.184	0.262	0.262	0.000	0.000	0.000	0.000
146	A	163	VAL	0	-0.003	-0.010	20.985	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	164	VAL	0	0.011	0.003	23.521	0.014	0.014	0.000	0.000	0.000	0.000
148	A	165	ASN	0	0.045	-0.001	27.232	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	166	VAL	0	-0.009	-0.008	29.051	0.006	0.006	0.000	0.000	0.000	0.000
150	A	167	SER	0	-0.051	-0.026	31.626	0.008	0.008	0.000	0.000	0.000	0.000
151	A	168	THR	0	-0.069	-0.066	33.833	0.004	0.004	0.000	0.000	0.000	0.000
152	A	169	GLY	0	0.006	0.012	32.355	0.003	0.003	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.875	-0.888	31.734	-0.107	-0.107	0.000	0.000	0.000	0.000
154	A	171	ILE	0	-0.016	-0.019	25.678	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.014	0.006	26.222	0.004	0.004	0.000	0.000	0.000	0.000
156	A	173	SER	0	-0.039	-0.053	21.497	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	174	SER	0	0.029	0.006	21.790	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	175	VAL	0	0.010	0.029	16.517	0.011	0.011	0.000	0.000	0.000	0.000
159	A	176	ASN	0	-0.026	-0.016	17.524	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	177	THR	0	-0.037	-0.011	12.235	0.027	0.027	0.000	0.000	0.000	0.000
161	A	178	SER	0	0.017	-0.012	13.306	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	179	LYS	1	0.833	0.921	6.758	0.704	0.704	0.000	0.000	0.000	0.000
163	A	180	THR	0	0.086	0.034	10.580	0.006	0.006	0.000	0.000	0.000	0.000
164	A	181	ILE	0	-0.016	-0.001	6.140	0.050	0.050	0.000	0.000	0.000	0.000
165	A	182	LEU	0	-0.026	0.014	10.446	0.012	0.012	0.000	0.000	0.000	0.000
166	A	183	SER	0	-0.022	-0.033	10.519	0.038	0.038	0.000	0.000	0.000	0.000
167	A	184	TYR	0	0.065	0.026	12.218	0.015	0.015	0.000	0.000	0.000	0.000
168	A	185	GLU	-1	-0.836	-0.909	13.474	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	186	VAL	0	-0.079	-0.042	13.241	0.023	0.023	0.000	0.000	0.000	0.000
170	A	187	GLN	0	-0.039	-0.027	15.267	0.016	0.016	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.027	0.020	15.525	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	189	GLY	0	0.009	0.013	14.524	0.011	0.011	0.000	0.000	0.000	0.000
173	A	190	VAL	0	-0.055	-0.031	10.450	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	191	PHE	0	0.039	0.016	9.857	0.023	0.023	0.000	0.000	0.000	0.000
175	A	192	ARG	1	0.866	0.927	9.211	-0.374	-0.374	0.000	0.000	0.000	0.000
176	A	193	PHE	0	-0.034	-0.030	2.874	-0.583	-0.170	0.089	-0.121	-0.381	-0.001
177	A	194	ILE	0	-0.018	-0.010	8.500	0.255	0.255	0.000	0.000	0.000	0.000
178	A	195	ASP	-1	-0.786	-0.872	7.190	-0.585	-0.585	0.000	0.000	0.000	0.000
179	A	196	TYR	0	-0.064	-0.041	9.150	0.116	0.116	0.000	0.000	0.000	0.000
180	A	204	VAL	0	0.007	0.003	8.662	-0.105	-0.105	0.000	0.000	0.000	0.000
181	A	205	GLY	0	-0.052	-0.023	5.717	0.387	0.387	0.000	0.000	0.000	0.000
182	A	206	TYR	0	0.005	-0.013	5.794	-0.606	-0.606	0.000	0.000	0.000	0.000
183	A	207	THR	0	-0.023	-0.011	4.774	-0.093	0.025	-0.001	-0.005	-0.113	0.000
184	A	208	SER	0	0.054	0.026	6.290	0.122	0.122	0.000	0.000	0.000	0.000
185	A	209	ASN	0	-0.006	0.007	6.306	0.272	0.272	0.000	0.000	0.000	0.000
186	A	210	GLU	-1	-0.848	-0.937	8.692	-0.372	-0.372	0.000	0.000	0.000	0.000
187	A	211	PRO	0	0.015	0.008	8.761	-0.186	-0.186	0.000	0.000	0.000	0.000
188	A	212	VAL	0	0.054	0.040	8.984	-0.135	-0.135	0.000	0.000	0.000	0.000
189	A	213	MET	0	0.002	0.002	8.663	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	214	LEU	0	-0.011	-0.006	2.428	-0.704	-0.536	0.953	-0.307	-0.815	-0.002
191	A	215	CYS	0	-0.054	-0.028	5.598	-0.293	-0.293	0.000	0.000	0.000	0.000
192	A	216	LEU	0	0.040	0.026	7.976	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	217	MET	0	-0.015	-0.019	5.619	-0.112	-0.112	0.000	0.000	0.000	0.000
194	A	218	SER	0	-0.008	-0.006	3.848	0.188	0.282	0.000	-0.017	-0.077	0.000
195	A	219	ALA	0	0.041	0.029	5.312	0.234	0.223	-0.001	0.000	0.013	0.000
196	A	220	ILE	0	0.013	0.009	9.005	0.142	0.142	0.000	0.000	0.000	0.000
197	A	221	GLU	-1	-0.844	-0.910	3.998	-3.892	-3.588	0.005	-0.112	-0.197	-0.001
198	A	222	THR	0	-0.034	-0.044	7.515	0.201	0.201	0.000	0.000	0.000	0.000
199	A	223	GLY	0	0.036	0.027	9.432	0.137	0.137	0.000	0.000	0.000	0.000
200	A	224	VAL	0	-0.002	-0.010	11.572	0.100	0.100	0.000	0.000	0.000	0.000
201	A	225	ILE	0	-0.026	-0.006	8.898	0.094	0.094	0.000	0.000	0.000	0.000
202	A	226	PHE	0	0.006	-0.009	12.973	0.070	0.070	0.000	0.000	0.000	0.000
203	A	227	LEU	0	0.006	0.004	15.261	0.052	0.052	0.000	0.000	0.000	0.000
204	A	228	ILE	0	-0.008	0.005	14.511	0.039	0.039	0.000	0.000	0.000	0.000
205	A	229	ASN	0	0.024	0.001	15.892	0.071	0.071	0.000	0.000	0.000	0.000
206	A	230	ASP	-1	-0.764	-0.834	19.006	-0.160	-0.160	0.000	0.000	0.000	0.000
207	A	231	GLY	0	0.020	0.000	20.874	0.019	0.019	0.000	0.000	0.000	0.000
208	A	232	ILE	0	-0.046	-0.027	19.967	0.020	0.020	0.000	0.000	0.000	0.000
209	A	233	ASP	-1	-0.828	-0.887	23.187	-0.093	-0.093	0.000	0.000	0.000	0.000
210	A	234	ARG	1	0.794	0.891	23.998	0.170	0.170	0.000	0.000	0.000	0.000
211	A	235	GLY	0	-0.020	0.001	26.732	0.007	0.007	0.000	0.000	0.000	0.000
212	A	236	LEU	0	-0.056	-0.025	25.026	0.003	0.003	0.000	0.000	0.000	0.000
213	A	237	TRP	0	-0.060	-0.032	20.209	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	238	ASP	-1	-0.862	-0.925	25.119	-0.080	-0.080	0.000	0.000	0.000	0.000
215	A	239	LEU	0	-0.001	0.006	20.723	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	240	GLN	0	-0.056	-0.032	24.245	0.019	0.019	0.000	0.000	0.000	0.000
217	A	241	ASN	0	-0.014	-0.005	24.589	0.007	0.007	0.000	0.000	0.000	0.000
218	A	242	LYS	1	0.965	0.970	25.329	0.050	0.050	0.000	0.000	0.000	0.000
219	A	243	ALA	0	0.009	0.010	26.593	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	244	GLU	-1	-0.857	-0.934	21.083	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	245	ARG	1	0.824	0.886	21.493	0.069	0.069	0.000	0.000	0.000	0.000
222	A	246	GLN	0	-0.021	-0.023	21.735	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	247	ASN	0	0.059	0.032	16.849	0.000	0.000	0.000	0.000	0.000	0.000
224	A	248	ASP	-1	-0.867	-0.936	16.165	0.071	0.071	0.000	0.000	0.000	0.000
225	A	249	ILE	0	-0.039	-0.018	11.657	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	250	LEU	0	-0.015	-0.001	14.240	-0.059	-0.059	0.000	0.000	0.000	0.000
227	A	251	VAL	0	0.005	0.001	16.650	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	252	LYS	1	0.846	0.923	9.065	0.009	0.009	0.000	0.000	0.000	0.000
229	A	253	TYR	0	-0.038	-0.066	7.852	-0.095	-0.095	0.000	0.000	0.000	0.000
230	A	254	ARG	1	0.842	0.930	14.127	0.102	0.102	0.000	0.000	0.000	0.000
231	A	255	HIS	0	0.002	-0.010	17.455	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	256	MET	0	-0.069	-0.026	10.778	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	257	SER	0	-0.052	-0.009	15.801	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	258	VAL	0	-0.028	-0.002	18.150	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ALA)