FMO DATABASE

FMODB ID: 766NK

Calculation Name: 4R3O-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R3O

Chain ID: G

ChEMBL ID:

UniProt ID: P25786

Base Structure: X-ray

Registration Date: 2023-09-21

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	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3098868.617324
FMO2-HF: Nuclear repulsion	3002336.900602
FMO2-HF: Total energy	-96531.716722
FMO2-MP2: Total energy	-96810.251538

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(G:1:SER)

Summations of interaction energy for fragment #1(G:1:SER)

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.
2.995	6.259	2.388	-2.677	-2.974	0.001

Interaction energy analysis for fragmet #1(G:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.008

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	G	3	ILE	0	-0.014	0.007	3.879	0.526	2.341	-0.018	-0.889	-0.908	0.000
4	G	4	GLY	0	0.048	0.043	6.848	-0.241	-0.241	0.000	0.000	0.000	0.000
5	G	5	THR	0	-0.089	-0.061	10.016	0.181	0.181	0.000	0.000	0.000	0.000
6	G	6	GLY	0	0.038	0.022	12.777	0.044	0.044	0.000	0.000	0.000	0.000
7	G	7	TYR	0	-0.016	-0.021	10.520	0.001	0.001	0.000	0.000	0.000	0.000
8	G	8	ASP	-1	-0.779	-0.883	10.187	-0.450	-0.450	0.000	0.000	0.000	0.000
9	G	9	LEU	0	-0.023	0.002	12.141	-0.072	-0.072	0.000	0.000	0.000	0.000
10	G	10	SER	0	-0.046	-0.038	15.505	0.018	0.018	0.000	0.000	0.000	0.000
11	G	11	ALA	0	0.048	0.019	15.522	-0.017	-0.017	0.000	0.000	0.000	0.000
12	G	12	SER	0	-0.004	0.028	16.818	0.019	0.019	0.000	0.000	0.000	0.000
13	G	13	THR	0	-0.079	-0.048	14.125	0.015	0.015	0.000	0.000	0.000	0.000
14	G	14	PHE	0	0.036	0.034	12.100	-0.052	-0.052	0.000	0.000	0.000	0.000
15	G	15	SER	0	-0.027	-0.043	7.259	-0.108	-0.108	0.000	0.000	0.000	0.000
16	G	16	PRO	0	-0.017	-0.020	9.242	0.018	0.018	0.000	0.000	0.000	0.000
17	G	17	ASP	-1	-0.837	-0.879	4.456	1.666	1.748	-0.001	-0.012	-0.068	0.000
18	G	18	GLY	0	-0.006	0.009	8.014	0.026	0.026	0.000	0.000	0.000	0.000
19	G	19	ARG	1	0.726	0.824	2.049	1.401	2.601	2.409	-1.735	-1.874	0.001
20	G	20	VAL	0	0.081	0.040	8.992	-0.030	-0.030	0.000	0.000	0.000	0.000
21	G	21	PHE	0	0.046	0.013	4.358	-0.172	-0.005	-0.001	-0.037	-0.129	0.000
22	G	22	GLN	0	-0.004	-0.008	9.257	-0.094	-0.094	0.000	0.000	0.000	0.000
23	G	23	VAL	0	0.036	0.019	11.514	-0.008	-0.008	0.000	0.000	0.000	0.000
24	G	24	GLU	-1	-0.813	-0.874	4.834	-2.349	-2.349	-0.001	-0.004	0.005	0.000
25	G	25	TYR	0	-0.124	-0.092	7.676	-0.286	-0.286	0.000	0.000	0.000	0.000
26	G	26	ALA	0	0.017	0.017	10.721	0.056	0.056	0.000	0.000	0.000	0.000
27	G	27	MET	0	-0.017	-0.018	10.100	0.020	0.020	0.000	0.000	0.000	0.000
28	G	28	LYS	1	0.954	0.975	6.133	2.512	2.512	0.000	0.000	0.000	0.000
29	G	29	ALA	0	0.001	0.014	11.276	0.049	0.049	0.000	0.000	0.000	0.000
30	G	30	VAL	0	-0.028	-0.008	14.559	0.048	0.048	0.000	0.000	0.000	0.000
31	G	31	GLU	-1	-0.807	-0.875	10.970	-0.198	-0.198	0.000	0.000	0.000	0.000
32	G	32	ASN	0	-0.031	-0.018	13.391	0.049	0.049	0.000	0.000	0.000	0.000
33	G	33	SER	0	-0.027	0.007	16.272	0.042	0.042	0.000	0.000	0.000	0.000
34	G	34	SER	0	-0.061	-0.034	19.240	-0.001	-0.001	0.000	0.000	0.000	0.000
35	G	35	THR	0	0.023	-0.001	20.810	-0.002	-0.002	0.000	0.000	0.000	0.000
36	G	36	ALA	0	-0.013	0.000	22.004	0.007	0.007	0.000	0.000	0.000	0.000
37	G	37	ILE	0	-0.005	-0.004	22.720	0.001	0.001	0.000	0.000	0.000	0.000
38	G	38	GLY	0	0.018	-0.003	25.096	-0.002	-0.002	0.000	0.000	0.000	0.000
39	G	39	ILE	0	-0.020	-0.017	26.605	0.006	0.006	0.000	0.000	0.000	0.000
40	G	40	ARG	1	0.848	0.934	29.290	-0.017	-0.017	0.000	0.000	0.000	0.000
41	G	41	CYS	0	-0.033	-0.016	31.926	0.002	0.002	0.000	0.000	0.000	0.000
42	G	42	LYS	1	0.813	0.893	35.217	-0.003	-0.003	0.000	0.000	0.000	0.000
43	G	43	ASP	-1	-0.708	-0.825	38.323	-0.007	-0.007	0.000	0.000	0.000	0.000
44	G	44	GLY	0	-0.019	-0.036	37.063	-0.002	-0.002	0.000	0.000	0.000	0.000
45	G	45	VAL	0	-0.049	-0.021	30.967	0.003	0.003	0.000	0.000	0.000	0.000
46	G	46	VAL	0	-0.020	0.001	32.327	-0.002	-0.002	0.000	0.000	0.000	0.000
47	G	47	PHE	0	0.002	-0.006	27.318	0.000	0.000	0.000	0.000	0.000	0.000
48	G	48	GLY	0	0.034	0.004	28.676	0.002	0.002	0.000	0.000	0.000	0.000
49	G	49	VAL	0	-0.041	-0.018	25.903	-0.004	-0.004	0.000	0.000	0.000	0.000
50	G	50	GLU	-1	-0.682	-0.812	23.573	-0.135	-0.135	0.000	0.000	0.000	0.000
51	G	51	LYS	1	0.694	0.855	26.329	0.064	0.064	0.000	0.000	0.000	0.000
52	G	52	LEU	0	0.002	-0.002	24.096	0.006	0.006	0.000	0.000	0.000	0.000
53	G	53	VAL	0	-0.006	0.008	28.392	-0.002	-0.002	0.000	0.000	0.000	0.000
54	G	54	LEU	0	-0.011	-0.012	26.561	0.002	0.002	0.000	0.000	0.000	0.000
55	G	55	SER	0	0.018	0.008	30.673	0.002	0.002	0.000	0.000	0.000	0.000
56	G	56	LYS	1	0.893	0.933	33.580	0.098	0.098	0.000	0.000	0.000	0.000
57	G	57	LEU	0	0.005	0.013	37.584	0.004	0.004	0.000	0.000	0.000	0.000
58	G	58	TYR	0	-0.060	-0.026	32.155	-0.003	-0.003	0.000	0.000	0.000	0.000
59	G	59	GLU	-1	-0.843	-0.920	37.497	-0.056	-0.056	0.000	0.000	0.000	0.000
60	G	60	GLU	-1	-0.837	-0.900	37.486	-0.055	-0.055	0.000	0.000	0.000	0.000
61	G	61	GLY	0	-0.025	-0.017	35.897	0.003	0.003	0.000	0.000	0.000	0.000
62	G	62	SER	0	0.010	0.005	34.448	0.002	0.002	0.000	0.000	0.000	0.000
63	G	63	ASN	0	-0.080	-0.054	29.769	0.004	0.004	0.000	0.000	0.000	0.000
64	G	64	LYS	1	0.904	0.958	30.183	0.054	0.054	0.000	0.000	0.000	0.000
65	G	65	ARG	1	0.780	0.856	22.878	0.128	0.128	0.000	0.000	0.000	0.000
66	G	66	LEU	0	0.009	0.021	28.213	0.001	0.001	0.000	0.000	0.000	0.000
67	G	67	PHE	0	-0.037	-0.031	27.984	-0.001	-0.001	0.000	0.000	0.000	0.000
68	G	68	ASN	0	0.008	0.020	32.613	0.001	0.001	0.000	0.000	0.000	0.000
69	G	69	VAL	0	0.010	0.006	30.810	-0.003	-0.003	0.000	0.000	0.000	0.000
70	G	70	ASP	-1	-0.699	-0.829	34.239	-0.016	-0.016	0.000	0.000	0.000	0.000
71	G	71	ARG	1	0.863	0.925	37.458	0.011	0.011	0.000	0.000	0.000	0.000
72	G	72	HIS	0	-0.043	-0.018	37.318	-0.001	-0.001	0.000	0.000	0.000	0.000
73	G	73	VAL	0	0.001	0.021	32.456	0.002	0.002	0.000	0.000	0.000	0.000
74	G	74	GLY	0	0.047	0.017	32.927	-0.003	-0.003	0.000	0.000	0.000	0.000
75	G	75	MET	0	-0.040	-0.013	25.839	0.005	0.005	0.000	0.000	0.000	0.000
76	G	76	ALA	0	0.018	0.022	26.777	-0.002	-0.002	0.000	0.000	0.000	0.000
77	G	77	VAL	0	-0.005	0.002	23.536	0.000	0.000	0.000	0.000	0.000	0.000
78	G	78	ALA	0	0.031	0.016	19.780	0.000	0.000	0.000	0.000	0.000	0.000
79	G	79	GLY	0	0.060	0.026	18.867	-0.007	-0.007	0.000	0.000	0.000	0.000
80	G	80	LEU	0	-0.041	-0.018	19.604	0.017	0.017	0.000	0.000	0.000	0.000
81	G	81	LEU	0	0.014	-0.004	21.609	0.015	0.015	0.000	0.000	0.000	0.000
82	G	82	ALA	0	-0.008	-0.007	25.179	0.013	0.013	0.000	0.000	0.000	0.000
83	G	83	ASP	-1	-0.664	-0.795	20.961	-0.176	-0.176	0.000	0.000	0.000	0.000
84	G	84	ALA	0	0.051	0.027	23.484	0.015	0.015	0.000	0.000	0.000	0.000
85	G	85	ARG	1	0.910	0.962	24.922	0.104	0.104	0.000	0.000	0.000	0.000
86	G	86	SER	0	0.003	-0.006	26.191	0.008	0.008	0.000	0.000	0.000	0.000
87	G	87	LEU	0	0.029	0.008	22.489	0.009	0.009	0.000	0.000	0.000	0.000
88	G	88	ALA	0	0.009	-0.001	27.141	0.009	0.009	0.000	0.000	0.000	0.000
89	G	89	ASP	-1	-0.872	-0.929	29.829	-0.050	-0.050	0.000	0.000	0.000	0.000
90	G	90	ILE	0	0.001	0.010	27.829	0.005	0.005	0.000	0.000	0.000	0.000
91	G	91	ALA	0	-0.020	-0.012	29.452	0.007	0.007	0.000	0.000	0.000	0.000
92	G	92	ARG	1	0.803	0.880	31.385	0.054	0.054	0.000	0.000	0.000	0.000
93	G	93	GLU	-1	-0.898	-0.935	34.523	-0.024	-0.024	0.000	0.000	0.000	0.000
94	G	94	GLU	-1	-0.800	-0.866	32.032	-0.006	-0.006	0.000	0.000	0.000	0.000
95	G	95	ALA	0	-0.012	-0.017	34.656	0.004	0.004	0.000	0.000	0.000	0.000
96	G	96	SER	0	-0.012	0.000	36.583	0.003	0.003	0.000	0.000	0.000	0.000
97	G	97	ASN	0	0.003	0.003	37.340	0.003	0.003	0.000	0.000	0.000	0.000
98	G	98	PHE	0	0.014	0.013	37.045	0.003	0.003	0.000	0.000	0.000	0.000
99	G	99	ARG	1	0.806	0.854	39.313	0.015	0.015	0.000	0.000	0.000	0.000
100	G	100	SER	0	-0.059	-0.046	42.261	0.001	0.001	0.000	0.000	0.000	0.000
101	G	101	ASN	0	-0.075	-0.036	41.546	0.002	0.002	0.000	0.000	0.000	0.000
102	G	102	PHE	0	-0.028	-0.008	39.096	0.002	0.002	0.000	0.000	0.000	0.000
103	G	103	GLY	0	0.004	0.019	44.264	0.001	0.001	0.000	0.000	0.000	0.000
104	G	104	TYR	0	-0.039	-0.028	40.456	-0.001	-0.001	0.000	0.000	0.000	0.000
105	G	105	ASN	0	0.018	0.007	40.386	-0.002	-0.002	0.000	0.000	0.000	0.000
106	G	106	ILE	0	0.044	0.045	34.122	0.002	0.002	0.000	0.000	0.000	0.000
107	G	107	PRO	0	0.033	0.020	35.451	-0.002	-0.002	0.000	0.000	0.000	0.000
108	G	108	LEU	0	-0.018	-0.004	30.359	0.000	0.000	0.000	0.000	0.000	0.000
109	G	109	LYS	1	0.847	0.906	29.787	-0.019	-0.019	0.000	0.000	0.000	0.000
110	G	110	HIS	0	0.050	0.032	29.690	0.002	0.002	0.000	0.000	0.000	0.000
111	G	111	LEU	0	-0.010	-0.006	30.649	-0.001	-0.001	0.000	0.000	0.000	0.000
112	G	112	ALA	0	-0.003	-0.007	26.360	-0.005	-0.005	0.000	0.000	0.000	0.000
113	G	113	ASP	-1	-0.824	-0.906	26.098	0.019	0.019	0.000	0.000	0.000	0.000
114	G	114	ARG	1	0.779	0.865	26.610	0.003	0.003	0.000	0.000	0.000	0.000
115	G	115	VAL	0	0.006	0.001	25.674	-0.003	-0.003	0.000	0.000	0.000	0.000
116	G	116	ALA	0	-0.030	-0.005	22.477	-0.010	-0.010	0.000	0.000	0.000	0.000
117	G	117	MET	0	0.025	0.003	22.614	-0.002	-0.002	0.000	0.000	0.000	0.000
118	G	118	TYR	0	-0.012	0.001	24.554	0.000	0.000	0.000	0.000	0.000	0.000
119	G	119	VAL	0	-0.031	-0.024	19.343	-0.009	-0.009	0.000	0.000	0.000	0.000
120	G	120	HIS	0	0.031	0.020	18.692	-0.003	-0.003	0.000	0.000	0.000	0.000
121	G	121	ALA	0	0.008	0.021	20.625	-0.002	-0.002	0.000	0.000	0.000	0.000
122	G	122	TYR	0	-0.050	-0.032	21.055	-0.001	-0.001	0.000	0.000	0.000	0.000
123	G	123	THR	0	-0.120	-0.076	16.380	-0.020	-0.020	0.000	0.000	0.000	0.000
124	G	124	LEU	0	0.010	0.011	17.368	0.004	0.004	0.000	0.000	0.000	0.000
125	G	125	TYR	0	-0.001	-0.014	20.065	0.018	0.018	0.000	0.000	0.000	0.000
126	G	126	SER	0	-0.010	0.000	20.696	-0.017	-0.017	0.000	0.000	0.000	0.000
127	G	127	ALA	0	-0.015	-0.002	21.661	-0.010	-0.010	0.000	0.000	0.000	0.000
128	G	128	VAL	0	-0.033	-0.004	21.940	-0.001	-0.001	0.000	0.000	0.000	0.000
129	G	129	ARG	1	0.775	0.851	18.937	0.191	0.191	0.000	0.000	0.000	0.000
130	G	130	PRO	0	0.061	0.032	15.068	0.015	0.015	0.000	0.000	0.000	0.000
131	G	131	PHE	0	0.031	0.023	17.911	-0.029	-0.029	0.000	0.000	0.000	0.000
132	G	132	GLY	0	0.014	0.000	16.619	-0.020	-0.020	0.000	0.000	0.000	0.000
133	G	133	CYS	0	-0.098	-0.056	17.673	-0.005	-0.005	0.000	0.000	0.000	0.000
134	G	134	SER	0	0.079	0.050	16.680	-0.004	-0.004	0.000	0.000	0.000	0.000
135	G	135	PHE	0	-0.034	-0.030	19.136	-0.004	-0.004	0.000	0.000	0.000	0.000
136	G	136	MET	0	-0.035	0.011	22.480	0.009	0.009	0.000	0.000	0.000	0.000
137	G	137	LEU	0	0.033	0.020	24.816	-0.005	-0.005	0.000	0.000	0.000	0.000
138	G	138	GLY	0	0.017	-0.002	28.207	0.006	0.006	0.000	0.000	0.000	0.000
139	G	139	SER	0	-0.038	-0.049	31.183	-0.002	-0.002	0.000	0.000	0.000	0.000
140	G	140	TYR	0	-0.012	-0.042	34.790	0.002	0.002	0.000	0.000	0.000	0.000
141	G	141	SER	0	-0.013	0.001	37.835	-0.002	-0.002	0.000	0.000	0.000	0.000
142	G	142	VAL	0	0.061	0.027	40.662	0.002	0.002	0.000	0.000	0.000	0.000
143	G	143	ASN	0	-0.024	-0.013	42.697	0.001	0.001	0.000	0.000	0.000	0.000
144	G	144	ASP	-1	-0.813	-0.883	36.567	0.013	0.013	0.000	0.000	0.000	0.000
145	G	145	GLY	0	0.030	0.031	36.942	0.002	0.002	0.000	0.000	0.000	0.000
146	G	146	ALA	0	0.016	0.017	35.250	-0.002	-0.002	0.000	0.000	0.000	0.000
147	G	147	GLN	0	-0.088	-0.051	31.750	0.008	0.008	0.000	0.000	0.000	0.000
148	G	148	LEU	0	0.023	0.012	26.744	-0.005	-0.005	0.000	0.000	0.000	0.000
149	G	149	TYR	0	0.010	0.000	25.607	0.008	0.008	0.000	0.000	0.000	0.000
150	G	150	MET	0	-0.077	-0.028	17.325	-0.018	-0.018	0.000	0.000	0.000	0.000
151	G	151	ILE	0	0.026	0.026	20.491	0.015	0.015	0.000	0.000	0.000	0.000
152	G	152	ASP	-1	-0.799	-0.883	15.187	-0.063	-0.063	0.000	0.000	0.000	0.000
153	G	153	PRO	0	0.002	-0.012	14.207	0.017	0.017	0.000	0.000	0.000	0.000
154	G	154	SER	0	-0.029	-0.046	13.892	0.007	0.007	0.000	0.000	0.000	0.000
155	G	155	GLY	0	0.001	-0.005	15.740	0.019	0.019	0.000	0.000	0.000	0.000
156	G	156	VAL	0	-0.037	-0.002	16.281	0.019	0.019	0.000	0.000	0.000	0.000
157	G	157	SER	0	-0.008	-0.031	19.088	-0.021	-0.021	0.000	0.000	0.000	0.000
158	G	158	TYR	0	0.007	0.002	18.271	0.014	0.014	0.000	0.000	0.000	0.000
159	G	159	GLY	0	0.034	0.020	23.049	-0.013	-0.013	0.000	0.000	0.000	0.000
160	G	160	TYR	0	-0.041	-0.027	19.740	0.010	0.010	0.000	0.000	0.000	0.000
161	G	161	TRP	0	0.009	-0.022	26.044	-0.004	-0.004	0.000	0.000	0.000	0.000
162	G	162	GLY	0	0.044	0.013	26.005	-0.006	-0.006	0.000	0.000	0.000	0.000
163	G	163	CYS	0	-0.070	-0.011	20.692	0.009	0.009	0.000	0.000	0.000	0.000
164	G	164	ALA	0	0.052	0.010	20.297	-0.007	-0.007	0.000	0.000	0.000	0.000
165	G	165	ILE	0	-0.006	-0.001	17.942	0.005	0.005	0.000	0.000	0.000	0.000
166	G	166	GLY	0	0.055	0.029	17.050	0.005	0.005	0.000	0.000	0.000	0.000
167	G	167	LYS	1	0.839	0.917	16.680	0.253	0.253	0.000	0.000	0.000	0.000
168	G	168	ALA	0	0.024	0.028	16.648	-0.007	-0.007	0.000	0.000	0.000	0.000
169	G	169	ARG	1	0.809	0.879	10.841	0.099	0.099	0.000	0.000	0.000	0.000
170	G	170	GLN	0	0.072	0.024	15.575	0.025	0.025	0.000	0.000	0.000	0.000
171	G	171	ALA	0	0.032	0.026	17.555	0.012	0.012	0.000	0.000	0.000	0.000
172	G	172	ALA	0	0.058	0.019	20.514	0.009	0.009	0.000	0.000	0.000	0.000
173	G	173	LYS	1	0.822	0.900	17.930	-0.042	-0.042	0.000	0.000	0.000	0.000
174	G	174	THR	0	-0.001	0.000	20.457	0.005	0.005	0.000	0.000	0.000	0.000
175	G	175	GLU	-1	-0.825	-0.884	23.074	-0.027	-0.027	0.000	0.000	0.000	0.000
176	G	176	ILE	0	0.001	-0.013	24.112	0.004	0.004	0.000	0.000	0.000	0.000
177	G	177	GLU	-1	-0.909	-0.953	21.637	0.045	0.045	0.000	0.000	0.000	0.000
178	G	178	LYS	1	0.789	0.888	26.410	0.024	0.024	0.000	0.000	0.000	0.000
179	G	179	LEU	0	-0.029	0.001	29.623	0.000	0.000	0.000	0.000	0.000	0.000
180	G	180	GLN	0	0.001	0.000	31.299	0.006	0.006	0.000	0.000	0.000	0.000
181	G	181	MET	0	0.016	-0.009	28.618	0.001	0.001	0.000	0.000	0.000	0.000
182	G	182	LYS	1	0.927	0.955	30.411	-0.033	-0.033	0.000	0.000	0.000	0.000
183	G	183	GLU	-1	-0.840	-0.912	35.142	0.009	0.009	0.000	0.000	0.000	0.000
184	G	184	MET	0	-0.062	0.009	35.462	-0.001	-0.001	0.000	0.000	0.000	0.000
185	G	185	THR	0	-0.016	-0.030	38.428	0.001	0.001	0.000	0.000	0.000	0.000
186	G	186	CYS	0	-0.002	-0.031	37.099	-0.002	-0.002	0.000	0.000	0.000	0.000
187	G	187	ARG	1	0.834	0.882	37.722	0.017	0.017	0.000	0.000	0.000	0.000
188	G	188	ASP	-1	-0.852	-0.898	38.504	-0.013	-0.013	0.000	0.000	0.000	0.000
189	G	189	ILE	0	0.008	-0.008	32.825	-0.002	-0.002	0.000	0.000	0.000	0.000
190	G	190	VAL	0	-0.003	-0.001	34.109	-0.003	-0.003	0.000	0.000	0.000	0.000
191	G	191	LYS	1	0.875	0.947	34.904	0.018	0.018	0.000	0.000	0.000	0.000
192	G	192	GLU	-1	-0.722	-0.831	32.217	-0.027	-0.027	0.000	0.000	0.000	0.000
193	G	193	VAL	0	-0.016	-0.002	29.801	-0.004	-0.004	0.000	0.000	0.000	0.000
194	G	194	ALA	0	0.017	-0.001	30.254	-0.006	-0.006	0.000	0.000	0.000	0.000
195	G	195	LYS	1	0.834	0.894	31.698	0.020	0.020	0.000	0.000	0.000	0.000
196	G	196	ILE	0	0.004	0.009	26.241	-0.004	-0.004	0.000	0.000	0.000	0.000
197	G	197	ILE	0	-0.021	-0.011	25.865	-0.008	-0.008	0.000	0.000	0.000	0.000
198	G	198	TYR	0	-0.057	-0.073	27.751	-0.010	-0.010	0.000	0.000	0.000	0.000
199	G	199	ILE	0	-0.035	-0.007	26.843	-0.004	-0.004	0.000	0.000	0.000	0.000
200	G	200	VAL	0	-0.037	-0.016	22.572	-0.005	-0.005	0.000	0.000	0.000	0.000
201	G	201	HIS	1	0.766	0.867	23.852	0.101	0.101	0.000	0.000	0.000	0.000
202	G	202	ASP	-1	-0.751	-0.865	22.803	-0.162	-0.162	0.000	0.000	0.000	0.000
203	G	203	GLU	-1	-0.822	-0.891	25.250	-0.114	-0.114	0.000	0.000	0.000	0.000
204	G	204	VAL	0	-0.011	0.007	26.152	0.004	0.004	0.000	0.000	0.000	0.000
205	G	205	LYS	1	0.782	0.871	19.426	0.210	0.210	0.000	0.000	0.000	0.000
206	G	206	ASP	-1	-0.849	-0.920	22.774	-0.205	-0.205	0.000	0.000	0.000	0.000
207	G	207	LYS	1	0.790	0.869	25.830	0.134	0.134	0.000	0.000	0.000	0.000
208	G	208	ALA	0	0.036	0.017	29.413	0.000	0.000	0.000	0.000	0.000	0.000
209	G	209	PHE	0	-0.044	-0.022	29.478	-0.007	-0.007	0.000	0.000	0.000	0.000
210	G	210	GLU	-1	-0.743	-0.854	31.420	-0.065	-0.065	0.000	0.000	0.000	0.000
211	G	211	LEU	0	0.012	0.009	30.638	-0.004	-0.004	0.000	0.000	0.000	0.000
212	G	212	GLU	-1	-0.736	-0.863	30.852	-0.071	-0.071	0.000	0.000	0.000	0.000
213	G	213	LEU	0	0.015	-0.014	31.832	0.000	0.000	0.000	0.000	0.000	0.000
214	G	214	SER	0	-0.007	-0.029	33.160	0.000	0.000	0.000	0.000	0.000	0.000
215	G	215	TRP	0	0.030	0.013	34.491	0.002	0.002	0.000	0.000	0.000	0.000
216	G	216	VAL	0	-0.022	-0.016	34.422	-0.002	-0.002	0.000	0.000	0.000	0.000
217	G	217	GLY	0	0.040	0.008	36.802	0.002	0.002	0.000	0.000	0.000	0.000
218	G	218	GLU	-1	-0.866	-0.891	39.482	-0.003	-0.003	0.000	0.000	0.000	0.000
219	G	219	LEU	0	-0.026	-0.006	41.914	0.000	0.000	0.000	0.000	0.000	0.000
220	G	220	THR	0	0.025	0.005	40.536	0.000	0.000	0.000	0.000	0.000	0.000
221	G	221	ASN	0	-0.029	-0.012	43.408	0.001	0.001	0.000	0.000	0.000	0.000
222	G	222	GLY	0	0.015	0.007	40.494	0.001	0.001	0.000	0.000	0.000	0.000
223	G	223	ARG	1	0.787	0.896	40.243	0.014	0.014	0.000	0.000	0.000	0.000
224	G	224	HIS	0	-0.001	0.031	34.011	-0.001	-0.001	0.000	0.000	0.000	0.000
225	G	225	GLU	-1	-0.906	-0.960	37.964	-0.023	-0.023	0.000	0.000	0.000	0.000
226	G	226	ILE	0	0.001	0.007	36.836	-0.001	-0.001	0.000	0.000	0.000	0.000
227	G	227	VAL	0	-0.002	-0.006	36.787	0.003	0.003	0.000	0.000	0.000	0.000
228	G	228	PRO	0	-0.001	-0.001	39.149	-0.003	-0.003	0.000	0.000	0.000	0.000
229	G	229	LYS	1	0.853	0.919	41.758	0.044	0.044	0.000	0.000	0.000	0.000
230	G	230	ASP	-1	-0.845	-0.928	42.631	-0.030	-0.030	0.000	0.000	0.000	0.000
231	G	231	ILE	0	-0.014	-0.013	40.282	0.000	0.000	0.000	0.000	0.000	0.000
232	G	232	ARG	1	0.894	0.954	36.731	0.048	0.048	0.000	0.000	0.000	0.000
233	G	233	GLU	-1	-0.843	-0.926	38.893	-0.044	-0.044	0.000	0.000	0.000	0.000
234	G	234	GLU	-1	-0.806	-0.862	41.375	-0.024	-0.024	0.000	0.000	0.000	0.000
235	G	235	ALA	0	-0.032	-0.015	36.768	0.000	0.000	0.000	0.000	0.000	0.000
236	G	236	GLU	-1	-0.787	-0.896	35.703	-0.059	-0.059	0.000	0.000	0.000	0.000
237	G	237	LYS	1	0.864	0.957	37.614	0.030	0.030	0.000	0.000	0.000	0.000
238	G	238	TYR	0	-0.014	-0.032	36.043	-0.001	-0.001	0.000	0.000	0.000	0.000
239	G	239	ALA	0	-0.013	0.010	34.033	0.000	0.000	0.000	0.000	0.000	0.000
240	G	240	LYS	1	0.861	0.921	35.477	0.054	0.054	0.000	0.000	0.000	0.000
241	G	241	GLU	-1	-0.928	-0.979	37.107	-0.035	-0.035	0.000	0.000	0.000	0.000
242	G	242	SER	0	-0.004	-0.020	35.334	0.002	0.002	0.000	0.000	0.000	0.000
243	G	243	LEU	0	-0.067	-0.018	31.115	0.001	0.001	0.000	0.000	0.000	0.000
244	G	244	LYS	1	0.830	0.928	34.780	0.040	0.040	0.000	0.000	0.000	0.000
245	G	245	GLU	-1	-0.940	-0.951	34.696	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:1:SER)