FMO DATABASE

FMODB ID: GNKR1

Calculation Name: 4UV2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2622906.33214
FMO2-HF: Nuclear repulsion	2532676.545231
FMO2-HF: Total energy	-90229.786909
FMO2-MP2: Total energy	-90494.329537

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: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.
-7.193	-3.007	1.32	-1.839	-3.665	-0.004

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 : 0.026 / q_NPA : 0.005

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	0.022	0.009	3.050	-1.513	0.584	0.072	-0.940	-1.229	0.000
4	A	21	TYR	0	0.039	0.038	2.857	-0.233	0.771	0.099	-0.312	-0.790	-0.001
5	A	22	LYS	1	0.966	0.982	4.092	-2.468	-2.083	0.000	-0.098	-0.287	0.000
6	A	23	ASP	-1	-0.703	-0.823	6.091	-0.327	-0.327	0.000	0.000	0.000	0.000
7	A	24	LEU	0	-0.004	-0.005	7.527	0.255	0.255	0.000	0.000	0.000	0.000
8	A	25	THR	0	-0.041	-0.034	7.560	0.310	0.310	0.000	0.000	0.000	0.000
9	A	26	HIS	0	-0.139	-0.067	9.254	0.272	0.272	0.000	0.000	0.000	0.000
10	A	27	LEU	0	0.003	0.012	12.338	0.063	0.063	0.000	0.000	0.000	0.000
11	A	28	PRO	0	0.017	0.017	14.729	0.031	0.031	0.000	0.000	0.000	0.000
12	A	29	ALA	0	0.005	-0.004	18.453	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	30	PRO	0	0.028	0.017	19.608	0.019	0.019	0.000	0.000	0.000	0.000
14	A	31	THR	0	-0.031	-0.012	22.620	0.006	0.006	0.000	0.000	0.000	0.000
15	A	32	GLY	0	0.027	0.008	25.157	0.011	0.011	0.000	0.000	0.000	0.000
16	A	33	LYS	1	0.855	0.947	18.421	0.253	0.253	0.000	0.000	0.000	0.000
17	A	34	ILE	0	0.033	0.021	21.536	0.017	0.017	0.000	0.000	0.000	0.000
18	A	35	PHE	0	-0.030	-0.019	22.368	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	36	VAL	0	0.029	0.018	20.062	0.004	0.004	0.000	0.000	0.000	0.000
20	A	37	SER	0	-0.029	-0.011	22.940	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	38	VAL	0	0.026	0.012	18.912	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	39	TYR	0	-0.010	-0.005	21.928	0.018	0.018	0.000	0.000	0.000	0.000
23	A	40	ASN	0	-0.010	-0.026	21.084	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	41	ILE	0	0.004	0.013	15.230	0.000	0.000	0.000	0.000	0.000	0.000
25	A	42	GLN	0	-0.029	-0.012	19.377	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	43	ASP	-1	-0.777	-0.868	19.932	-0.231	-0.231	0.000	0.000	0.000	0.000
27	A	44	GLU	-1	-0.937	-0.981	20.847	-0.161	-0.161	0.000	0.000	0.000	0.000
28	A	45	THR	0	-0.022	-0.006	18.933	0.018	0.018	0.000	0.000	0.000	0.000
29	A	46	GLY	0	0.003	0.006	22.278	0.015	0.015	0.000	0.000	0.000	0.000
30	A	47	GLN	0	-0.075	-0.038	21.486	0.020	0.020	0.000	0.000	0.000	0.000
31	A	48	PHE	0	0.021	0.004	22.318	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	49	LYS	1	0.906	0.962	17.982	0.137	0.137	0.000	0.000	0.000	0.000
33	A	50	PRO	0	0.041	0.027	23.030	0.004	0.004	0.000	0.000	0.000	0.000
34	A	51	TYR	0	0.027	0.035	26.038	0.000	0.000	0.000	0.000	0.000	0.000
35	A	52	PRO	0	-0.032	-0.032	26.156	0.002	0.002	0.000	0.000	0.000	0.000
36	A	53	ALA	0	-0.013	-0.013	24.283	0.000	0.000	0.000	0.000	0.000	0.000
37	A	54	SER	0	0.017	0.009	26.175	0.003	0.003	0.000	0.000	0.000	0.000
38	A	55	ASN	0	0.032	-0.001	26.830	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	56	PHE	0	-0.002	0.002	27.370	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	57	SER	0	-0.061	-0.030	22.506	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	58	THR	0	0.034	0.015	19.438	0.010	0.010	0.000	0.000	0.000	0.000
42	A	59	ALA	0	-0.037	-0.023	19.257	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	60	VAL	0	0.041	0.030	14.872	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	61	PRO	0	0.005	0.013	12.862	0.021	0.021	0.000	0.000	0.000	0.000
45	A	62	GLN	0	-0.041	-0.047	16.028	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	63	SER	0	0.001	-0.010	14.448	0.007	0.007	0.000	0.000	0.000	0.000
47	A	64	ALA	0	0.077	0.040	13.827	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	65	THR	0	0.050	0.020	14.416	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	66	ALA	0	0.036	0.019	15.419	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	67	MET	0	-0.008	0.006	10.450	-0.048	-0.048	0.000	0.000	0.000	0.000
51	A	68	LEU	0	0.051	0.034	11.495	-0.088	-0.088	0.000	0.000	0.000	0.000
52	A	69	VAL	0	0.005	0.005	13.690	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	70	THR	0	-0.035	-0.024	10.454	0.045	0.045	0.000	0.000	0.000	0.000
54	A	71	ALA	0	0.039	0.025	9.947	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	72	LEU	0	0.005	-0.003	11.044	0.023	0.023	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.925	0.968	14.549	0.346	0.346	0.000	0.000	0.000	0.000
57	A	74	ASP	-1	-0.869	-0.937	9.841	-0.779	-0.779	0.000	0.000	0.000	0.000
58	A	75	SER	0	-0.029	-0.017	12.067	0.027	0.027	0.000	0.000	0.000	0.000
59	A	76	ARG	1	0.841	0.903	13.140	0.366	0.366	0.000	0.000	0.000	0.000
60	A	77	TRP	0	0.034	0.009	16.363	0.057	0.057	0.000	0.000	0.000	0.000
61	A	78	PHE	0	0.000	0.023	16.549	0.035	0.035	0.000	0.000	0.000	0.000
62	A	79	ILE	0	-0.081	-0.041	19.084	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	80	PRO	0	0.020	0.014	18.128	0.015	0.015	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.085	-0.038	20.962	0.019	0.019	0.000	0.000	0.000	0.000
65	A	82	GLU	-1	-0.806	-0.911	23.102	-0.218	-0.218	0.000	0.000	0.000	0.000
66	A	83	ARG	1	0.849	0.914	24.461	0.176	0.176	0.000	0.000	0.000	0.000
67	A	84	GLN	0	0.068	0.048	21.723	0.002	0.002	0.000	0.000	0.000	0.000
68	A	85	GLY	0	-0.003	0.004	25.689	0.012	0.012	0.000	0.000	0.000	0.000
69	A	86	LEU	0	-0.004	-0.008	27.824	0.009	0.009	0.000	0.000	0.000	0.000
70	A	87	GLN	0	0.014	0.004	30.311	0.006	0.006	0.000	0.000	0.000	0.000
71	A	88	ASN	0	0.034	0.006	29.118	0.013	0.013	0.000	0.000	0.000	0.000
72	A	89	LEU	0	0.059	0.029	28.967	0.007	0.007	0.000	0.000	0.000	0.000
73	A	90	LEU	0	-0.046	-0.025	31.985	0.008	0.008	0.000	0.000	0.000	0.000
74	A	91	ASN	0	-0.009	-0.012	35.300	0.008	0.008	0.000	0.000	0.000	0.000
75	A	92	GLU	-1	-0.849	-0.921	32.687	-0.082	-0.082	0.000	0.000	0.000	0.000
76	A	93	ARG	1	0.866	0.934	34.094	0.101	0.101	0.000	0.000	0.000	0.000
77	A	94	LYS	1	0.881	0.947	37.264	0.079	0.079	0.000	0.000	0.000	0.000
78	A	95	ILE	0	0.057	0.028	37.722	0.004	0.004	0.000	0.000	0.000	0.000
79	A	96	ILE	0	0.000	0.010	35.780	0.003	0.003	0.000	0.000	0.000	0.000
80	A	97	ARG	1	0.916	0.939	38.943	0.076	0.076	0.000	0.000	0.000	0.000
81	A	98	ALA	0	0.038	0.025	42.989	0.003	0.003	0.000	0.000	0.000	0.000
82	A	99	ALA	0	-0.018	0.004	42.739	0.003	0.003	0.000	0.000	0.000	0.000
83	A	100	GLN	0	-0.053	-0.038	41.505	0.002	0.002	0.000	0.000	0.000	0.000
84	A	101	GLU	-1	-0.953	-0.964	45.811	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	102	ASN	0	0.007	-0.003	48.232	0.002	0.002	0.000	0.000	0.000	0.000
86	A	103	GLY	0	-0.036	-0.008	49.494	0.002	0.002	0.000	0.000	0.000	0.000
87	A	104	THR	0	-0.016	-0.010	50.080	0.001	0.001	0.000	0.000	0.000	0.000
88	A	105	VAL	0	-0.021	0.011	43.811	0.001	0.001	0.000	0.000	0.000	0.000
89	A	106	ALA	0	0.038	0.009	44.950	0.001	0.001	0.000	0.000	0.000	0.000
90	A	107	ILE	0	0.034	0.010	44.239	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	108	ASN	0	-0.049	-0.025	41.664	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	109	ASN	0	0.030	0.007	40.109	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	110	ARG	1	0.894	0.967	40.650	0.046	0.046	0.000	0.000	0.000	0.000
94	A	111	ILE	0	0.026	0.003	36.088	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	112	PRO	0	-0.018	-0.010	37.169	0.000	0.000	0.000	0.000	0.000	0.000
96	A	113	LEU	0	-0.011	-0.001	36.406	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	114	GLN	0	0.029	0.025	33.802	0.000	0.000	0.000	0.000	0.000	0.000
98	A	115	SER	0	0.002	-0.013	36.553	0.000	0.000	0.000	0.000	0.000	0.000
99	A	116	LEU	0	-0.034	-0.022	31.146	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	117	THR	0	0.044	0.024	28.683	0.006	0.006	0.000	0.000	0.000	0.000
101	A	118	ALA	0	-0.007	0.002	30.061	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	119	ALA	0	0.006	-0.018	26.828	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	120	ASN	0	0.033	0.022	28.859	0.007	0.007	0.000	0.000	0.000	0.000
104	A	121	ILE	0	0.028	0.041	22.908	0.003	0.003	0.000	0.000	0.000	0.000
105	A	122	MET	0	-0.030	-0.015	24.747	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	123	VAL	0	-0.020	-0.009	18.468	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	124	GLU	-1	-0.872	-0.944	21.281	-0.182	-0.182	0.000	0.000	0.000	0.000
108	A	125	GLY	0	0.017	-0.011	18.974	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	126	SER	0	-0.011	0.013	19.421	0.013	0.013	0.000	0.000	0.000	0.000
110	A	127	ILE	0	-0.025	-0.008	15.837	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	128	ILE	0	0.035	0.008	18.104	0.022	0.022	0.000	0.000	0.000	0.000
112	A	129	GLY	0	0.003	-0.006	18.261	0.025	0.025	0.000	0.000	0.000	0.000
113	A	130	TYR	0	-0.049	-0.042	14.430	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	131	GLU	-1	-0.900	-0.935	16.982	-0.078	-0.078	0.000	0.000	0.000	0.000
115	A	132	SER	0	-0.022	-0.008	16.579	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	133	ASN	0	-0.008	-0.008	18.241	0.000	0.000	0.000	0.000	0.000	0.000
117	A	134	VAL	0	0.022	0.027	18.728	0.004	0.004	0.000	0.000	0.000	0.000
118	A	135	LYS	1	0.854	0.920	19.686	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	136	SER	0	0.105	0.043	20.931	0.010	0.010	0.000	0.000	0.000	0.000
120	A	137	GLY	0	0.034	0.039	22.493	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	138	GLY	0	-0.031	-0.032	21.488	0.000	0.000	0.000	0.000	0.000	0.000
122	A	139	VAL	0	0.065	0.017	18.203	0.013	0.013	0.000	0.000	0.000	0.000
123	A	140	GLY	0	0.043	0.019	16.866	0.019	0.019	0.000	0.000	0.000	0.000
124	A	141	ALA	0	0.016	0.005	17.251	0.031	0.031	0.000	0.000	0.000	0.000
125	A	142	ARG	1	0.964	0.998	19.319	-0.125	-0.125	0.000	0.000	0.000	0.000
126	A	143	TYR	0	-0.061	-0.037	14.750	0.008	0.008	0.000	0.000	0.000	0.000
127	A	144	PHE	0	-0.033	-0.007	11.253	0.060	0.060	0.000	0.000	0.000	0.000
128	A	145	GLY	0	-0.028	0.016	15.667	0.028	0.028	0.000	0.000	0.000	0.000
129	A	146	ILE	0	-0.054	-0.011	17.802	0.004	0.004	0.000	0.000	0.000	0.000
130	A	147	GLY	0	0.041	0.015	20.448	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	148	ALA	0	-0.050	-0.051	23.009	0.000	0.000	0.000	0.000	0.000	0.000
132	A	149	ASP	-1	-0.900	-0.955	25.084	0.058	0.058	0.000	0.000	0.000	0.000
133	A	150	THR	0	-0.049	0.001	21.181	0.002	0.002	0.000	0.000	0.000	0.000
134	A	151	GLN	0	0.026	-0.011	21.472	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	152	TYR	0	-0.086	-0.051	16.093	0.008	0.008	0.000	0.000	0.000	0.000
136	A	153	GLN	0	-0.018	-0.011	14.501	0.007	0.007	0.000	0.000	0.000	0.000
137	A	154	LEU	0	-0.020	-0.012	14.401	0.029	0.029	0.000	0.000	0.000	0.000
138	A	155	ASP	-1	-0.803	-0.901	11.799	-0.140	-0.140	0.000	0.000	0.000	0.000
139	A	156	GLN	0	-0.036	-0.019	12.243	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	157	ILE	0	0.016	0.006	11.917	0.006	0.006	0.000	0.000	0.000	0.000
141	A	158	ALA	0	0.009	0.015	13.316	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	159	VAL	0	-0.014	-0.015	12.971	0.006	0.006	0.000	0.000	0.000	0.000
143	A	160	ASN	0	-0.021	0.000	15.634	0.017	0.017	0.000	0.000	0.000	0.000
144	A	161	LEU	0	-0.035	-0.013	14.065	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	162	ARG	1	0.861	0.920	18.463	0.221	0.221	0.000	0.000	0.000	0.000
146	A	163	VAL	0	-0.001	-0.008	21.048	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	164	VAL	0	0.033	0.014	23.355	0.014	0.014	0.000	0.000	0.000	0.000
148	A	165	ASN	0	0.019	0.001	27.004	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	166	VAL	0	-0.004	-0.002	29.131	0.007	0.007	0.000	0.000	0.000	0.000
150	A	167	SER	0	-0.066	-0.027	31.606	0.009	0.009	0.000	0.000	0.000	0.000
151	A	168	THR	0	0.015	-0.007	33.688	0.003	0.003	0.000	0.000	0.000	0.000
152	A	169	GLY	0	0.002	0.005	32.380	0.004	0.004	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.969	-0.970	31.993	-0.103	-0.103	0.000	0.000	0.000	0.000
154	A	171	ILE	0	-0.022	-0.027	25.749	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.024	-0.011	26.285	0.004	0.004	0.000	0.000	0.000	0.000
156	A	173	SER	0	-0.052	-0.044	21.861	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	174	SER	0	0.005	0.001	21.801	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	175	VAL	0	0.012	0.038	16.462	0.013	0.013	0.000	0.000	0.000	0.000
159	A	176	ASN	0	-0.004	-0.021	17.467	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	177	THR	0	-0.038	0.000	12.098	0.017	0.017	0.000	0.000	0.000	0.000
161	A	178	SER	0	0.039	0.016	13.366	0.007	0.007	0.000	0.000	0.000	0.000
162	A	179	LYS	1	0.861	0.941	6.543	0.649	0.649	0.000	0.000	0.000	0.000
163	A	180	THR	0	0.064	0.021	10.221	0.028	0.028	0.000	0.000	0.000	0.000
164	A	181	ILE	0	-0.018	-0.015	6.123	0.038	0.038	0.000	0.000	0.000	0.000
165	A	182	LEU	0	-0.050	0.004	9.939	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	183	SER	0	0.028	-0.006	10.283	0.077	0.077	0.000	0.000	0.000	0.000
167	A	184	TYR	0	0.044	0.012	12.113	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	185	GLU	-1	-0.862	-0.916	13.657	0.145	0.145	0.000	0.000	0.000	0.000
169	A	186	VAL	0	-0.071	-0.025	13.731	0.004	0.004	0.000	0.000	0.000	0.000
170	A	187	GLN	0	-0.014	-0.027	15.604	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.034	0.020	16.098	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	189	GLY	0	0.007	0.018	14.747	0.012	0.012	0.000	0.000	0.000	0.000
173	A	190	VAL	0	-0.050	-0.024	10.820	0.022	0.022	0.000	0.000	0.000	0.000
174	A	191	PHE	0	0.040	-0.002	9.598	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	192	ARG	1	0.915	0.956	9.435	-0.365	-0.365	0.000	0.000	0.000	0.000
176	A	193	PHE	0	-0.012	-0.027	2.939	-0.695	-0.267	0.071	-0.119	-0.380	-0.001
177	A	194	ILE	0	-0.042	-0.020	7.916	0.230	0.230	0.000	0.000	0.000	0.000
178	A	195	ASP	-1	-0.867	-0.921	6.292	-0.489	-0.489	0.000	0.000	0.000	0.000
179	A	196	TYR	0	0.010	0.004	8.414	0.014	0.014	0.000	0.000	0.000	0.000
180	A	204	VAL	0	-0.001	-0.033	8.398	-0.074	-0.074	0.000	0.000	0.000	0.000
181	A	205	GLY	0	-0.043	0.001	5.750	0.274	0.274	0.000	0.000	0.000	0.000
182	A	206	TYR	0	0.029	0.014	6.181	-0.597	-0.597	0.000	0.000	0.000	0.000
183	A	207	THR	0	-0.017	-0.009	5.416	0.576	0.576	0.000	0.000	0.000	0.000
184	A	208	SER	0	0.028	0.021	6.643	-0.057	-0.057	0.000	0.000	0.000	0.000
185	A	209	ASN	0	0.008	0.013	7.016	0.120	0.120	0.000	0.000	0.000	0.000
186	A	210	GLU	-1	-0.897	-0.959	8.794	-0.140	-0.140	0.000	0.000	0.000	0.000
187	A	211	PRO	0	0.023	0.018	8.575	-0.146	-0.146	0.000	0.000	0.000	0.000
188	A	212	VAL	0	0.055	0.034	8.804	-0.100	-0.100	0.000	0.000	0.000	0.000
189	A	213	MET	0	-0.012	-0.008	8.706	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	214	LEU	0	-0.026	-0.006	2.393	-0.613	-0.525	1.079	-0.326	-0.841	-0.002
191	A	215	CYS	0	-0.016	-0.010	5.600	-0.206	-0.206	0.000	0.000	0.000	0.000
192	A	216	LEU	0	0.025	0.022	7.995	-0.065	-0.065	0.000	0.000	0.000	0.000
193	A	217	MET	0	0.009	-0.008	5.691	-0.087	-0.087	0.000	0.000	0.000	0.000
194	A	218	SER	0	-0.015	0.011	3.743	-0.031	0.088	0.000	-0.025	-0.094	0.000
195	A	219	ALA	0	0.020	-0.001	5.506	0.072	0.072	0.000	0.000	0.000	0.000
196	A	220	ILE	0	0.004	0.002	9.144	0.070	0.070	0.000	0.000	0.000	0.000
197	A	221	GLU	-1	-0.852	-0.932	4.410	-2.904	-2.839	-0.001	-0.019	-0.044	0.000
198	A	222	THR	0	-0.032	-0.028	7.432	0.114	0.114	0.000	0.000	0.000	0.000
199	A	223	GLY	0	0.035	0.015	9.595	0.109	0.109	0.000	0.000	0.000	0.000
200	A	224	VAL	0	0.017	0.004	11.502	0.089	0.089	0.000	0.000	0.000	0.000
201	A	225	ILE	0	-0.013	0.004	9.222	0.080	0.080	0.000	0.000	0.000	0.000
202	A	226	PHE	0	-0.024	-0.020	12.940	0.062	0.062	0.000	0.000	0.000	0.000
203	A	227	LEU	0	0.011	0.006	15.510	0.049	0.049	0.000	0.000	0.000	0.000
204	A	228	ILE	0	-0.020	-0.007	14.486	0.038	0.038	0.000	0.000	0.000	0.000
205	A	229	ASN	0	-0.008	-0.026	16.685	0.045	0.045	0.000	0.000	0.000	0.000
206	A	230	ASP	-1	-0.799	-0.882	18.832	-0.165	-0.165	0.000	0.000	0.000	0.000
207	A	231	GLY	0	0.009	-0.011	20.881	0.023	0.023	0.000	0.000	0.000	0.000
208	A	232	ILE	0	-0.039	-0.023	19.925	0.021	0.021	0.000	0.000	0.000	0.000
209	A	233	ASP	-1	-0.899	-0.925	23.068	-0.146	-0.146	0.000	0.000	0.000	0.000
210	A	234	ARG	1	0.842	0.921	24.920	0.172	0.172	0.000	0.000	0.000	0.000
211	A	235	GLY	0	-0.021	0.001	26.974	0.007	0.007	0.000	0.000	0.000	0.000
212	A	236	LEU	0	-0.048	-0.020	24.585	0.004	0.004	0.000	0.000	0.000	0.000
213	A	237	TRP	0	-0.065	-0.030	20.348	0.000	0.000	0.000	0.000	0.000	0.000
214	A	238	ASP	-1	-0.883	-0.941	25.088	-0.128	-0.128	0.000	0.000	0.000	0.000
215	A	239	LEU	0	-0.034	-0.024	20.273	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	240	GLN	0	-0.027	-0.004	23.890	0.021	0.021	0.000	0.000	0.000	0.000
217	A	241	ASN	0	0.046	0.033	24.942	0.013	0.013	0.000	0.000	0.000	0.000
218	A	242	LYS	1	1.008	0.997	25.191	0.073	0.073	0.000	0.000	0.000	0.000
219	A	243	ALA	0	-0.004	-0.006	26.461	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	244	GLU	-1	-0.928	-0.976	20.770	-0.107	-0.107	0.000	0.000	0.000	0.000
221	A	245	ARG	1	0.862	0.911	21.443	0.114	0.114	0.000	0.000	0.000	0.000
222	A	246	GLN	0	-0.051	-0.035	21.710	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	247	ASN	0	0.067	0.038	16.539	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	248	ASP	-1	-0.852	-0.929	15.998	-0.057	-0.057	0.000	0.000	0.000	0.000
225	A	249	ILE	0	-0.028	-0.010	11.632	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	250	LEU	0	0.010	0.006	14.117	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	251	VAL	0	-0.021	-0.008	16.556	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	252	LYS	1	0.824	0.912	8.204	0.468	0.468	0.000	0.000	0.000	0.000
229	A	253	TYR	0	-0.038	-0.062	7.719	-0.057	-0.057	0.000	0.000	0.000	0.000
230	A	254	ARG	1	0.878	0.949	13.934	0.168	0.168	0.000	0.000	0.000	0.000
231	A	255	HIS	0	0.003	-0.009	17.070	0.006	0.006	0.000	0.000	0.000	0.000
232	A	256	MET	0	-0.101	-0.032	10.113	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	257	SER	0	-0.005	0.011	15.312	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	258	VAL	0	-0.019	0.003	18.114	0.018	0.018	0.000	0.000	0.000	0.000

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