FMO DATABASE

FMODB ID: G6GM1

Calculation Name: 1VGW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VGW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5F829

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:

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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2337212.973744
FMO2-HF: Nuclear repulsion	2257240.489168
FMO2-HF: Total energy	-79972.484576
FMO2-MP2: Total energy	-80210.591529

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:LYS)

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

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.
-112.515	-110.562	0.004	-0.727	-1.231	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.986 / q_NPA : 0.970

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].
3	A	4	LYS	1	0.931	0.977	3.509	41.578	43.395	0.005	-0.710	-1.113
4	A	5	ASN	0	-0.029	-0.015	6.062	0.497	0.497	0.000	0.000	0.000
5	A	6	ILE	0	0.019	0.011	9.354	1.078	1.078	0.000	0.000	0.000
6	A	7	ALA	0	0.011	0.019	12.274	0.507	0.507	0.000	0.000	0.000
7	A	8	LEU	0	0.002	-0.002	15.779	0.022	0.022	0.000	0.000	0.000
8	A	9	ILE	0	-0.029	-0.020	18.803	0.457	0.457	0.000	0.000	0.000
9	A	10	PRO	0	-0.016	0.014	22.371	0.169	0.169	0.000	0.000	0.000
10	A	11	ALA	0	-0.012	-0.017	25.480	0.298	0.298	0.000	0.000	0.000
11	A	12	ALA	0	0.006	0.011	28.260	0.307	0.307	0.000	0.000	0.000
12	A	23	PRO	0	0.046	0.011	35.778	0.041	0.041	0.000	0.000	0.000
13	A	24	LYS	1	0.901	0.946	35.229	7.828	7.828	0.000	0.000	0.000
14	A	25	GLN	0	0.051	0.046	30.237	0.067	0.067	0.000	0.000	0.000
15	A	26	TYR	0	-0.084	-0.120	30.647	-0.118	-0.118	0.000	0.000	0.000
16	A	27	VAL	0	-0.033	-0.012	34.155	0.232	0.232	0.000	0.000	0.000
17	A	28	GLU	-1	-0.867	-0.932	34.795	-8.480	-8.480	0.000	0.000	0.000
18	A	29	ILE	0	-0.024	-0.018	34.561	0.266	0.266	0.000	0.000	0.000
19	A	30	GLY	0	0.029	0.027	34.426	-0.217	-0.217	0.000	0.000	0.000
20	A	31	SER	0	-0.060	-0.038	33.336	0.060	0.060	0.000	0.000	0.000
21	A	32	LYS	1	0.980	0.998	28.568	9.339	9.339	0.000	0.000	0.000
22	A	33	THR	0	0.037	0.030	30.767	-0.006	-0.006	0.000	0.000	0.000
23	A	34	VAL	0	-0.009	-0.017	29.693	-0.184	-0.184	0.000	0.000	0.000
24	A	35	LEU	0	0.030	0.010	25.302	-0.242	-0.242	0.000	0.000	0.000
25	A	36	GLU	-1	-0.865	-0.933	25.986	-9.966	-9.966	0.000	0.000	0.000
26	A	37	HIS	0	-0.064	-0.028	25.830	-0.506	-0.506	0.000	0.000	0.000
27	A	38	VAL	0	-0.042	-0.006	23.077	-0.262	-0.262	0.000	0.000	0.000
28	A	39	LEU	0	-0.011	-0.012	21.438	-0.492	-0.492	0.000	0.000	0.000
29	A	40	GLY	0	0.020	0.015	20.680	-0.461	-0.461	0.000	0.000	0.000
30	A	41	ILE	0	-0.081	-0.045	20.066	-0.170	-0.170	0.000	0.000	0.000
31	A	42	PHE	0	-0.017	-0.018	16.264	-0.304	-0.304	0.000	0.000	0.000
32	A	43	GLU	-1	-0.911	-0.950	16.155	-15.087	-15.087	0.000	0.000	0.000
33	A	44	ARG	1	0.897	0.962	16.810	11.469	11.469	0.000	0.000	0.000
34	A	45	HIS	0	-0.041	-0.028	14.316	-0.335	-0.335	0.000	0.000	0.000
35	A	46	GLU	-1	-0.917	-0.964	12.289	-16.160	-16.160	0.000	0.000	0.000
36	A	47	ALA	0	-0.044	-0.010	9.592	-1.051	-1.051	0.000	0.000	0.000
37	A	48	VAL	0	-0.051	-0.022	9.377	-1.564	-1.564	0.000	0.000	0.000
38	A	49	ASP	-1	-0.798	-0.891	6.874	-28.439	-28.439	0.000	0.000	0.000
39	A	50	LEU	0	-0.049	-0.038	9.721	0.537	0.537	0.000	0.000	0.000
40	A	51	THR	0	0.041	0.018	12.946	-0.083	-0.083	0.000	0.000	0.000
41	A	52	VAL	0	-0.024	-0.003	16.397	0.365	0.365	0.000	0.000	0.000
42	A	53	VAL	0	0.018	0.000	18.961	0.209	0.209	0.000	0.000	0.000
43	A	54	VAL	0	-0.036	-0.008	22.503	0.017	0.017	0.000	0.000	0.000
44	A	55	VAL	0	0.015	-0.001	24.885	0.293	0.293	0.000	0.000	0.000
45	A	56	SER	0	0.020	-0.012	28.599	-0.153	-0.153	0.000	0.000	0.000
46	A	57	PRO	0	0.008	-0.008	30.786	0.034	0.034	0.000	0.000	0.000
47	A	58	GLU	-1	-0.912	-0.940	32.543	-8.691	-8.691	0.000	0.000	0.000
48	A	59	ASP	-1	-0.880	-0.895	31.880	-9.242	-9.242	0.000	0.000	0.000
49	A	60	THR	0	0.014	0.002	33.425	-0.026	-0.026	0.000	0.000	0.000
50	A	61	PHE	0	-0.041	-0.035	32.615	0.018	0.018	0.000	0.000	0.000
51	A	62	ALA	0	0.053	0.034	29.322	-0.147	-0.147	0.000	0.000	0.000
52	A	63	ASP	-1	-0.829	-0.913	29.281	-9.824	-9.824	0.000	0.000	0.000
53	A	64	LYS	1	0.909	0.937	30.111	8.053	8.053	0.000	0.000	0.000
54	A	65	VAL	0	0.026	0.022	26.138	-0.067	-0.067	0.000	0.000	0.000
55	A	66	GLN	0	-0.034	-0.028	22.629	-0.346	-0.346	0.000	0.000	0.000
56	A	67	THR	0	-0.058	-0.025	25.705	-0.180	-0.180	0.000	0.000	0.000
57	A	68	ALA	0	-0.021	0.000	27.360	-0.037	-0.037	0.000	0.000	0.000
58	A	69	PHE	0	-0.028	-0.016	21.788	-0.089	-0.089	0.000	0.000	0.000
59	A	70	PRO	0	0.020	0.008	22.636	-0.370	-0.370	0.000	0.000	0.000
60	A	71	GLN	0	-0.027	-0.017	17.087	-0.556	-0.556	0.000	0.000	0.000
61	A	72	VAL	0	0.014	0.037	17.563	-0.898	-0.898	0.000	0.000	0.000
62	A	73	ARG	1	0.926	0.968	15.401	17.208	17.208	0.000	0.000	0.000
63	A	74	VAL	0	0.037	0.015	20.067	-0.060	-0.060	0.000	0.000	0.000
64	A	75	TRP	0	-0.030	-0.016	16.881	0.309	0.309	0.000	0.000	0.000
65	A	76	LYS	1	0.926	0.969	24.296	10.248	10.248	0.000	0.000	0.000
66	A	77	ASN	0	0.007	-0.005	22.937	0.250	0.250	0.000	0.000	0.000
67	A	78	GLY	0	0.033	0.009	26.584	-0.322	-0.322	0.000	0.000	0.000
68	A	79	GLY	0	0.010	-0.012	28.419	0.130	0.130	0.000	0.000	0.000
69	A	80	GLN	0	0.006	0.002	30.095	0.238	0.238	0.000	0.000	0.000
70	A	81	THR	0	0.011	0.018	30.256	0.096	0.096	0.000	0.000	0.000
71	A	82	ARG	1	0.897	0.938	24.969	11.590	11.590	0.000	0.000	0.000
72	A	83	ALA	0	0.050	0.011	26.555	-0.419	-0.419	0.000	0.000	0.000
73	A	84	GLU	-1	-0.897	-0.955	25.741	-10.706	-10.706	0.000	0.000	0.000
74	A	85	THR	0	-0.055	-0.018	25.799	-0.508	-0.508	0.000	0.000	0.000
75	A	86	VAL	0	0.027	0.027	21.221	-0.445	-0.445	0.000	0.000	0.000
76	A	87	ARG	1	0.933	0.975	21.177	10.971	10.971	0.000	0.000	0.000
77	A	88	ASN	0	-0.036	-0.026	21.322	-0.708	-0.708	0.000	0.000	0.000
78	A	89	GLY	0	-0.009	0.004	20.594	-0.387	-0.387	0.000	0.000	0.000
79	A	90	VAL	0	0.032	0.008	15.694	-0.784	-0.784	0.000	0.000	0.000
80	A	91	ALA	0	0.018	0.010	16.386	-0.978	-0.978	0.000	0.000	0.000
81	A	92	LYS	1	0.931	0.982	17.476	13.349	13.349	0.000	0.000	0.000
82	A	93	LEU	0	0.001	-0.014	13.586	-0.376	-0.376	0.000	0.000	0.000
83	A	94	LEU	0	0.016	0.004	11.392	-1.453	-1.453	0.000	0.000	0.000
84	A	95	GLU	-1	-1.004	-0.993	13.733	-16.651	-16.651	0.000	0.000	0.000
85	A	96	THR	0	-0.034	-0.005	14.305	0.061	0.061	0.000	0.000	0.000
86	A	97	GLY	0	0.022	0.016	11.738	-0.071	-0.071	0.000	0.000	0.000
87	A	98	LEU	0	-0.126	-0.071	10.205	-1.872	-1.872	0.000	0.000	0.000
88	A	99	ALA	0	-0.046	-0.016	8.839	-1.715	-1.715	0.000	0.000	0.000
89	A	100	ALA	0	0.013	0.014	5.537	1.513	1.513	0.000	0.000	0.000
90	A	101	GLU	-1	-0.921	-0.971	7.546	-24.538	-24.538	0.000	0.000	0.000
91	A	102	THR	0	-0.043	-0.017	4.369	-1.928	-1.792	-0.001	-0.017	-0.118
92	A	103	ASP	-1	-0.769	-0.885	5.589	-48.625	-48.625	0.000	0.000	0.000
93	A	104	ASN	0	-0.073	-0.038	7.195	2.968	2.968	0.000	0.000	0.000
94	A	105	ILE	0	0.002	0.012	10.580	0.060	0.060	0.000	0.000	0.000
95	A	106	LEU	0	0.001	-0.009	12.837	0.708	0.708	0.000	0.000	0.000
96	A	107	VAL	0	0.016	0.019	16.426	0.494	0.494	0.000	0.000	0.000
97	A	108	HIS	0	0.068	0.010	20.051	-0.003	-0.003	0.000	0.000	0.000
98	A	109	ASP	-1	-0.852	-0.936	22.066	-10.979	-10.979	0.000	0.000	0.000
99	A	110	ALA	0	0.036	0.004	25.699	0.053	0.053	0.000	0.000	0.000
100	A	111	ALA	0	-0.013	-0.009	26.874	0.201	0.201	0.000	0.000	0.000
101	A	112	ARG	1	0.846	0.938	25.920	11.076	11.076	0.000	0.000	0.000
102	A	113	CYS	0	0.003	-0.016	25.880	-0.351	-0.351	0.000	0.000	0.000
103	A	114	CYS	0	0.007	0.014	27.416	0.252	0.252	0.000	0.000	0.000
104	A	115	LEU	0	-0.010	0.016	20.200	0.126	0.126	0.000	0.000	0.000
105	A	116	PRO	0	0.010	0.005	23.698	-0.129	-0.129	0.000	0.000	0.000
106	A	117	SER	0	0.053	0.025	19.466	-0.309	-0.309	0.000	0.000	0.000
107	A	118	GLU	-1	-0.894	-0.953	18.952	-11.880	-11.880	0.000	0.000	0.000
108	A	119	ALA	0	-0.046	-0.033	20.212	-0.246	-0.246	0.000	0.000	0.000
109	A	120	LEU	0	0.009	0.009	15.729	-0.347	-0.347	0.000	0.000	0.000
110	A	121	ALA	0	0.018	0.006	15.293	-0.879	-0.879	0.000	0.000	0.000
111	A	122	ARG	1	0.904	0.965	15.572	11.585	11.585	0.000	0.000	0.000
112	A	123	LEU	0	-0.018	0.001	16.347	-0.460	-0.460	0.000	0.000	0.000
113	A	124	ILE	0	0.001	-0.005	10.627	-0.688	-0.688	0.000	0.000	0.000
114	A	125	GLU	-1	-0.961	-0.987	12.674	-19.801	-19.801	0.000	0.000	0.000
115	A	126	GLN	0	-0.043	-0.024	14.014	-0.240	-0.240	0.000	0.000	0.000
116	A	127	ALA	0	0.006	0.000	15.322	-0.047	-0.047	0.000	0.000	0.000
117	A	128	GLY	0	0.019	0.028	11.315	-1.019	-1.019	0.000	0.000	0.000
118	A	129	ASN	0	-0.074	-0.047	8.639	-5.773	-5.773	0.000	0.000	0.000
119	A	130	ALA	0	0.036	0.030	10.864	0.141	0.141	0.000	0.000	0.000
120	A	131	ALA	0	-0.056	-0.033	12.592	-0.725	-0.725	0.000	0.000	0.000
121	A	132	GLU	-1	-0.909	-0.965	13.582	-17.711	-17.711	0.000	0.000	0.000
122	A	133	GLY	0	0.006	0.003	15.304	0.773	0.773	0.000	0.000	0.000
123	A	134	GLY	0	0.033	0.001	16.137	0.675	0.675	0.000	0.000	0.000
124	A	135	ILE	0	-0.003	0.013	19.019	-0.351	-0.351	0.000	0.000	0.000
125	A	136	LEU	0	-0.013	0.001	20.721	0.201	0.201	0.000	0.000	0.000
126	A	137	ALA	0	0.007	-0.008	23.206	0.291	0.291	0.000	0.000	0.000
127	A	138	VAL	0	-0.021	-0.005	26.967	-0.057	-0.057	0.000	0.000	0.000
128	A	139	PRO	0	0.021	0.014	30.094	0.152	0.152	0.000	0.000	0.000
129	A	140	VAL	0	0.018	0.012	32.909	0.174	0.174	0.000	0.000	0.000
130	A	141	ALA	0	0.000	-0.004	36.217	0.090	0.090	0.000	0.000	0.000
131	A	142	ASP	-1	-0.902	-0.938	38.469	-7.306	-7.306	0.000	0.000	0.000
132	A	143	THR	0	-0.081	-0.060	41.565	-0.064	-0.064	0.000	0.000	0.000
133	A	144	LEU	0	0.070	0.041	39.064	0.044	0.044	0.000	0.000	0.000
134	A	145	LYS	1	0.882	0.938	43.667	6.646	6.646	0.000	0.000	0.000
135	A	146	ARG	1	0.981	1.006	42.709	7.030	7.030	0.000	0.000	0.000
136	A	147	ALA	0	0.001	-0.013	46.847	0.151	0.151	0.000	0.000	0.000
137	A	148	GLU	-1	-0.917	-0.955	48.916	-6.138	-6.138	0.000	0.000	0.000
138	A	149	SER	0	-0.030	-0.031	51.597	-0.007	-0.007	0.000	0.000	0.000
139	A	150	GLY	0	0.008	0.011	52.304	0.102	0.102	0.000	0.000	0.000
140	A	151	GLN	0	-0.020	-0.003	53.530	0.039	0.039	0.000	0.000	0.000
141	A	152	ILE	0	-0.014	-0.011	50.475	-0.122	-0.122	0.000	0.000	0.000
142	A	153	SER	0	0.052	0.033	50.229	0.075	0.075	0.000	0.000	0.000
143	A	154	ALA	0	-0.007	-0.014	48.591	0.015	0.015	0.000	0.000	0.000
144	A	155	THR	0	-0.009	-0.002	46.756	-0.053	-0.053	0.000	0.000	0.000
145	A	156	VAL	0	-0.055	-0.030	41.685	0.026	0.026	0.000	0.000	0.000
146	A	157	ASP	-1	-0.840	-0.931	42.071	-7.591	-7.591	0.000	0.000	0.000
147	A	158	ARG	1	0.916	0.963	39.288	7.604	7.604	0.000	0.000	0.000
148	A	159	SER	0	-0.011	-0.015	37.967	-0.290	-0.290	0.000	0.000	0.000
149	A	160	GLY	0	-0.022	0.000	34.393	-0.095	-0.095	0.000	0.000	0.000
150	A	161	LEU	0	-0.014	0.010	33.416	-0.271	-0.271	0.000	0.000	0.000
151	A	162	TRP	0	-0.007	-0.015	27.842	0.004	0.004	0.000	0.000	0.000
152	A	163	GLN	0	-0.033	-0.012	31.978	0.092	0.092	0.000	0.000	0.000
153	A	164	ALA	0	0.047	0.029	27.317	-0.157	-0.157	0.000	0.000	0.000
154	A	165	GLN	0	-0.037	-0.030	25.826	0.105	0.105	0.000	0.000	0.000
155	A	166	THR	0	-0.030	0.014	23.010	-0.064	-0.064	0.000	0.000	0.000
156	A	167	PRO	0	0.028	-0.022	18.559	0.465	0.465	0.000	0.000	0.000
157	A	168	GLN	0	-0.062	-0.035	20.370	0.073	0.073	0.000	0.000	0.000
158	A	169	LEU	0	-0.007	0.007	12.719	-0.240	-0.240	0.000	0.000	0.000
159	A	170	PHE	0	0.049	0.013	14.675	0.154	0.154	0.000	0.000	0.000
160	A	171	GLN	0	0.031	0.015	9.085	-1.508	-1.508	0.000	0.000	0.000
161	A	172	ALA	0	0.033	0.012	10.597	1.857	1.857	0.000	0.000	0.000
162	A	173	GLY	0	0.036	0.012	11.016	1.750	1.750	0.000	0.000	0.000
163	A	174	LEU	0	-0.068	-0.033	12.760	1.527	1.527	0.000	0.000	0.000
164	A	175	LEU	0	0.026	0.010	14.873	1.406	1.406	0.000	0.000	0.000
165	A	176	HIS	0	0.034	0.007	15.896	1.182	1.182	0.000	0.000	0.000
166	A	177	ARG	1	0.940	0.968	14.374	20.014	20.014	0.000	0.000	0.000
167	A	178	ALA	0	0.010	0.003	19.073	0.827	0.827	0.000	0.000	0.000
168	A	179	LEU	0	-0.038	-0.017	20.297	0.816	0.816	0.000	0.000	0.000
169	A	180	ALA	0	-0.030	-0.008	21.763	0.555	0.555	0.000	0.000	0.000
170	A	181	ALA	0	-0.024	-0.002	23.492	0.518	0.518	0.000	0.000	0.000
171	A	182	GLU	-1	-0.844	-0.918	25.987	-9.575	-9.575	0.000	0.000	0.000
172	A	183	ASN	0	-0.036	-0.023	26.209	-0.040	-0.040	0.000	0.000	0.000
173	A	184	LEU	0	-0.004	-0.013	29.677	0.114	0.114	0.000	0.000	0.000
174	A	185	GLY	0	-0.024	-0.008	32.122	0.231	0.231	0.000	0.000	0.000
175	A	186	GLY	0	-0.037	-0.015	32.613	-0.003	-0.003	0.000	0.000	0.000
176	A	187	ILE	0	-0.030	-0.006	26.878	-0.031	-0.031	0.000	0.000	0.000
177	A	188	THR	0	-0.036	-0.021	29.114	0.250	0.250	0.000	0.000	0.000
178	A	189	ASP	-1	-0.839	-0.915	25.961	-11.891	-11.891	0.000	0.000	0.000
179	A	190	GLU	-1	-0.828	-0.926	21.073	-13.081	-13.081	0.000	0.000	0.000
180	A	191	ALA	0	0.028	0.007	22.134	-0.396	-0.396	0.000	0.000	0.000
181	A	192	SER	0	0.022	0.028	23.139	0.112	0.112	0.000	0.000	0.000
182	A	193	ALA	0	-0.028	-0.020	23.212	0.200	0.200	0.000	0.000	0.000
183	A	194	VAL	0	-0.018	-0.014	18.908	-0.168	-0.168	0.000	0.000	0.000
184	A	195	GLU	-1	-0.896	-0.958	21.689	-11.951	-11.951	0.000	0.000	0.000
185	A	196	LYS	1	0.831	0.927	24.527	10.836	10.836	0.000	0.000	0.000
186	A	197	LEU	0	-0.067	-0.029	19.722	0.173	0.173	0.000	0.000	0.000
187	A	198	GLY	0	-0.039	-0.005	23.196	-0.158	-0.158	0.000	0.000	0.000
188	A	199	VAL	0	-0.049	-0.007	18.346	-0.113	-0.113	0.000	0.000	0.000
189	A	200	ARG	1	0.940	0.958	21.494	12.195	12.195	0.000	0.000	0.000
190	A	201	PRO	0	0.032	0.026	20.033	-0.298	-0.298	0.000	0.000	0.000
191	A	202	LEU	0	0.013	0.017	17.843	0.810	0.810	0.000	0.000	0.000
192	A	203	LEU	0	-0.020	-0.017	21.590	0.018	0.018	0.000	0.000	0.000
193	A	204	ILE	0	-0.008	0.013	18.980	0.157	0.157	0.000	0.000	0.000
194	A	205	GLN	0	0.007	0.000	22.967	0.179	0.179	0.000	0.000	0.000
195	A	206	GLY	0	0.037	0.021	24.113	-0.332	-0.332	0.000	0.000	0.000
196	A	207	ASP	-1	-0.851	-0.947	25.635	-9.984	-9.984	0.000	0.000	0.000
197	A	208	ALA	0	0.037	0.017	28.063	0.000	0.000	0.000	0.000	0.000
198	A	209	ARG	1	0.932	0.965	27.097	10.117	10.117	0.000	0.000	0.000
199	A	210	ASN	0	-0.067	-0.021	24.733	0.011	0.011	0.000	0.000	0.000
200	A	211	LEU	0	-0.002	0.001	28.289	-0.150	-0.150	0.000	0.000	0.000
201	A	212	LYS	1	0.939	0.962	30.343	9.427	9.427	0.000	0.000	0.000
202	A	213	LEU	0	0.030	0.024	31.780	0.296	0.296	0.000	0.000	0.000
203	A	214	THR	0	-0.061	-0.037	34.170	-0.158	-0.158	0.000	0.000	0.000
204	A	215	GLN	0	-0.009	-0.006	36.764	0.263	0.263	0.000	0.000	0.000
205	A	216	PRO	0	0.041	0.022	39.459	-0.126	-0.126	0.000	0.000	0.000
206	A	217	GLN	0	-0.007	-0.005	39.015	0.007	0.007	0.000	0.000	0.000
207	A	218	ASP	-1	-0.767	-0.889	36.182	-8.230	-8.230	0.000	0.000	0.000
208	A	219	ALA	0	-0.036	-0.028	37.148	-0.113	-0.113	0.000	0.000	0.000
209	A	220	TYR	0	-0.040	-0.018	38.080	-0.024	-0.024	0.000	0.000	0.000
210	A	221	ILE	0	0.052	0.029	35.610	-0.009	-0.009	0.000	0.000	0.000
211	A	222	VAL	0	-0.009	-0.016	32.750	-0.120	-0.120	0.000	0.000	0.000
212	A	223	ARG	1	0.927	0.940	34.544	7.402	7.402	0.000	0.000	0.000
213	A	224	LEU	0	-0.010	0.005	36.904	0.049	0.049	0.000	0.000	0.000
214	A	225	LEU	0	-0.016	-0.009	31.608	-0.044	-0.044	0.000	0.000	0.000
215	A	226	LEU	0	-0.114	-0.045	29.702	-0.224	-0.224	0.000	0.000	0.000
216	A	227	ASP	-1	-0.975	-0.974	33.002	-7.744	-7.744	0.000	0.000	0.000

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