FMO DATABASE

FMODB ID: 391GL

Calculation Name: 3BRS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BRS

Chain ID: A

ChEMBL ID:

UniProt ID: A9KIC5

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3821364.829605
FMO2-HF: Nuclear repulsion	3712516.937974
FMO2-HF: Total energy	-108847.891631
FMO2-MP2: Total energy	-109161.440098

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-27.309	-18.38	2.785	-4.76	-6.954	-0.011

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.003

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	7	TYR	0	-0.025	-0.032	3.275	-0.549	2.298	0.039	-1.433	-1.453	0.003
4	A	8	MET	0	-0.028	0.004	5.523	-0.378	-0.378	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.019	0.013	8.597	0.380	0.380	0.000	0.000	0.000	0.000
6	A	10	CYS	0	-0.033	-0.011	11.691	-0.187	-0.187	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.006	-0.011	14.396	0.071	0.071	0.000	0.000	0.000	0.000
8	A	12	PRO	0	0.026	0.004	17.489	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.860	0.933	20.525	0.017	0.017	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.010	0.005	23.862	0.009	0.009	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.039	-0.025	18.238	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.802	-0.843	22.358	0.090	0.090	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.931	-0.996	22.772	0.140	0.140	0.000	0.000	0.000	0.000
14	A	18	SER	0	0.030	0.020	24.864	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	19	SER	0	-0.077	-0.028	26.196	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.730	-0.849	25.687	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	21	PHE	0	-0.042	-0.028	24.491	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	22	TRP	0	-0.018	-0.052	21.919	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	23	SER	0	0.034	0.014	21.139	0.018	0.018	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.060	0.029	20.121	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.068	-0.017	18.167	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	26	VAL	0	-0.013	-0.011	15.768	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.883	-0.942	15.265	-0.101	-0.101	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.024	-0.011	15.201	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.014	-0.008	13.492	-0.100	-0.100	0.000	0.000	0.000	0.000
26	A	30	GLN	0	-0.017	-0.024	10.835	-0.128	-0.128	0.000	0.000	0.000	0.000
27	A	31	MET	0	-0.046	-0.011	10.336	-0.168	-0.168	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.035	0.014	11.097	-0.218	-0.218	0.000	0.000	0.000	0.000
29	A	33	ALA	0	-0.010	-0.016	7.243	-0.330	-0.330	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.940	0.980	6.169	0.082	0.082	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.980	-0.979	7.243	-1.919	-1.919	0.000	0.000	0.000	0.000
32	A	36	TYR	0	-0.104	-0.086	7.430	-0.078	-0.078	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.994	-0.973	2.031	-12.657	-11.345	1.660	-1.156	-1.816	-0.004
34	A	38	ILE	0	-0.083	-0.047	2.702	-5.683	-3.103	0.926	-1.422	-2.084	-0.014
35	A	39	LYS	1	0.851	0.939	3.036	-3.929	-1.830	0.159	-0.702	-1.557	0.004
36	A	40	LEU	0	-0.006	-0.020	4.443	-2.036	-1.945	0.001	-0.047	-0.044	0.000
37	A	41	GLU	-1	-0.816	-0.862	8.239	1.950	1.950	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.014	-0.009	11.054	-0.241	-0.241	0.000	0.000	0.000	0.000
39	A	43	MET	0	-0.027	-0.004	14.840	0.091	0.091	0.000	0.000	0.000	0.000
40	A	44	ALA	0	0.015	0.005	17.760	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	45	PRO	0	0.017	0.009	21.257	0.025	0.025	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.951	-0.972	24.723	0.190	0.190	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.849	0.923	27.096	-0.124	-0.124	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.798	-0.863	27.584	0.031	0.031	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.867	-0.952	28.841	0.069	0.069	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.856	-0.912	28.625	0.114	0.114	0.000	0.000	0.000	0.000
47	A	51	TYR	0	0.020	-0.026	27.793	0.011	0.011	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.042	-0.008	27.710	0.004	0.004	0.000	0.000	0.000	0.000
49	A	53	VAL	0	0.062	0.040	25.483	0.009	0.009	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.001	-0.021	22.682	0.008	0.008	0.000	0.000	0.000	0.000
51	A	55	ASN	0	-0.025	-0.034	22.959	0.007	0.007	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.916	-0.950	23.812	0.179	0.179	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.020	0.016	20.083	0.026	0.026	0.000	0.000	0.000	0.000
54	A	58	ILE	0	0.000	-0.006	19.129	0.029	0.029	0.000	0.000	0.000	0.000
55	A	59	GLU	-1	-0.850	-0.910	19.178	0.156	0.156	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.918	-0.965	18.492	0.467	0.467	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.013	-0.014	15.319	0.063	0.063	0.000	0.000	0.000	0.000
58	A	62	ILE	0	-0.002	-0.003	14.810	0.028	0.028	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.795	0.890	16.119	-0.206	-0.206	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.822	0.893	12.414	-0.758	-0.758	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.823	0.927	11.910	-0.202	-0.202	0.000	0.000	0.000	0.000
62	A	66	PRO	0	0.043	0.038	9.133	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.840	-0.935	6.390	-2.129	-2.129	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.071	-0.052	9.764	0.003	0.003	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.035	0.026	11.491	0.140	0.140	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.038	-0.028	11.879	-0.074	-0.074	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.012	0.007	15.744	0.062	0.062	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.012	0.024	19.205	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	73	ALA	0	-0.024	-0.006	22.305	0.025	0.025	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.028	0.003	24.903	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.801	-0.884	27.428	0.012	0.012	0.000	0.000	0.000	0.000
72	A	76	TYR	0	-0.027	-0.011	29.271	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.839	-0.923	30.874	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.894	0.941	31.059	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	79	THR	0	0.104	0.071	24.629	0.004	0.004	0.000	0.000	0.000	0.000
76	A	80	TYR	0	0.028	0.017	25.918	0.002	0.002	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.920	-0.962	27.180	0.030	0.030	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.007	0.013	24.127	0.006	0.006	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.026	-0.020	22.207	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.719	0.846	22.611	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.837	-0.911	22.714	0.018	0.018	0.000	0.000	0.000	0.000
82	A	86	ILE	0	-0.013	0.003	17.215	0.003	0.003	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.857	0.921	18.666	0.054	0.054	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.862	-0.921	19.405	-0.092	-0.092	0.000	0.000	0.000	0.000
85	A	89	ALA	0	-0.023	0.015	17.591	0.013	0.013	0.000	0.000	0.000	0.000
86	A	90	GLY	0	-0.059	-0.044	15.899	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.045	-0.003	13.128	-0.084	-0.084	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.833	0.919	13.335	0.396	0.396	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.029	0.018	15.038	0.041	0.041	0.000	0.000	0.000	0.000
90	A	94	ILE	0	-0.015	-0.001	14.729	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	95	VAL	0	0.007	-0.001	17.668	0.046	0.046	0.000	0.000	0.000	0.000
92	A	96	ILE	0	0.024	0.012	17.651	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.836	-0.930	20.889	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	98	SER	0	-0.060	-0.035	24.222	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.036	0.013	25.238	0.003	0.003	0.000	0.000	0.000	0.000
96	A	100	MET	0	-0.030	-0.021	23.496	0.019	0.019	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.850	0.921	28.324	0.008	0.008	0.000	0.000	0.000	0.000
98	A	102	GLN	0	-0.048	-0.033	28.699	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.872	-0.927	27.461	-0.131	-0.131	0.000	0.000	0.000	0.000
100	A	104	ILE	0	-0.025	-0.031	23.385	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.042	0.008	21.631	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.825	-0.910	17.714	-0.283	-0.283	0.000	0.000	0.000	0.000
103	A	107	ILE	0	-0.043	-0.030	17.738	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	108	THR	0	-0.002	0.007	20.561	0.027	0.027	0.000	0.000	0.000	0.000
105	A	109	VAL	0	-0.031	-0.003	19.304	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.048	0.021	22.312	0.023	0.023	0.000	0.000	0.000	0.000
107	A	111	THR	0	0.010	0.015	25.309	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.777	-0.876	28.514	-0.093	-0.093	0.000	0.000	0.000	0.000
109	A	113	ASN	0	-0.001	-0.014	29.242	0.014	0.014	0.000	0.000	0.000	0.000
110	A	114	ILE	0	0.064	0.052	33.141	0.006	0.006	0.000	0.000	0.000	0.000
111	A	115	GLN	0	0.011	-0.017	35.296	0.007	0.007	0.000	0.000	0.000	0.000
112	A	116	ALA	0	-0.004	0.003	33.991	0.002	0.002	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.023	0.013	36.110	0.004	0.004	0.000	0.000	0.000	0.000
114	A	118	ILE	0	0.003	0.023	38.784	0.004	0.004	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.872	0.936	36.863	0.094	0.094	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.069	0.035	39.030	0.002	0.002	0.000	0.000	0.000	0.000
117	A	121	GLY	0	-0.001	0.002	41.639	0.004	0.004	0.000	0.000	0.000	0.000
118	A	122	ALA	0	-0.009	0.004	44.136	0.003	0.003	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.025	-0.016	43.451	0.002	0.002	0.000	0.000	0.000	0.000
120	A	124	THR	0	0.005	-0.011	45.016	0.004	0.004	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.820	0.911	47.620	0.042	0.042	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.010	-0.005	49.630	0.003	0.003	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.039	-0.010	47.472	0.002	0.002	0.000	0.000	0.000	0.000
124	A	128	VAL	0	0.000	0.021	51.638	0.002	0.002	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.894	0.943	53.943	0.039	0.039	0.000	0.000	0.000	0.000
126	A	130	LYS	1	0.852	0.936	56.051	0.025	0.025	0.000	0.000	0.000	0.000
127	A	131	SER	0	0.008	-0.016	57.675	0.001	0.001	0.000	0.000	0.000	0.000
128	A	132	GLY	0	0.017	0.027	55.256	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.778	0.864	53.867	0.010	0.010	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.042	0.008	47.559	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.035	0.027	48.184	0.002	0.002	0.000	0.000	0.000	0.000
132	A	136	VAL	0	-0.030	-0.021	42.089	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	ILE	0	0.038	0.031	40.015	0.004	0.004	0.000	0.000	0.000	0.000
134	A	138	SER	0	0.021	-0.010	38.225	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	139	PHE	0	0.062	0.029	31.179	0.003	0.003	0.000	0.000	0.000	0.000
136	A	140	VAL	0	0.040	0.038	31.879	0.002	0.002	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.915	0.949	34.462	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.059	-0.047	33.995	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	143	SER	0	0.012	0.037	30.083	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	144	LYS	1	0.925	0.925	29.843	0.063	0.063	0.000	0.000	0.000	0.000
141	A	145	THR	0	-0.002	0.009	28.379	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	146	ALA	0	-0.045	-0.016	31.390	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	147	MET	0	-0.015	-0.009	34.669	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.791	-0.883	32.434	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.816	0.888	30.126	0.047	0.047	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.788	-0.855	36.756	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.954	-0.976	38.938	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.016	-0.010	39.026	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	153	LEU	0	0.004	-0.011	40.142	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	LYS	1	0.864	0.935	42.316	0.024	0.024	0.000	0.000	0.000	0.000
151	A	155	ILE	0	0.016	0.006	41.579	0.000	0.000	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.034	-0.012	43.787	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	157	LEU	0	-0.043	-0.023	45.139	0.001	0.001	0.000	0.000	0.000	0.000
154	A	158	SER	0	-0.064	-0.028	48.169	0.001	0.001	0.000	0.000	0.000	0.000
155	A	159	ASP	-1	-0.818	-0.907	50.188	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.815	-0.903	51.928	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.028	-0.007	48.842	0.002	0.002	0.000	0.000	0.000	0.000
158	A	162	ASN	0	-0.051	-0.037	50.348	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	LYS	1	0.828	0.905	52.438	0.028	0.028	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.069	-0.028	46.085	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	GLU	-1	-0.854	-0.893	50.172	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.010	-0.020	49.117	0.002	0.002	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.065	-0.026	42.730	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	168	TYR	0	0.047	0.039	41.976	0.003	0.003	0.000	0.000	0.000	0.000
165	A	169	TYR	0	-0.052	-0.068	38.814	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	170	CYS	0	-0.032	-0.002	37.596	0.005	0.005	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.879	-0.954	35.265	0.038	0.038	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.018	-0.056	31.428	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	ASN	0	0.071	0.050	33.235	0.004	0.004	0.000	0.000	0.000	0.000
170	A	174	TYR	0	0.005	-0.021	31.268	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.902	-0.953	37.330	0.043	0.043	0.000	0.000	0.000	0.000
172	A	176	LYS	1	0.875	0.949	38.998	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.036	-0.009	39.051	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	178	TYR	0	-0.111	-0.060	41.055	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.868	-0.937	43.544	0.028	0.028	0.000	0.000	0.000	0.000
176	A	180	GLY	0	-0.006	-0.010	44.492	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	181	THR	0	-0.023	-0.028	44.178	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	182	VAL	0	0.016	0.004	46.765	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.919	-0.933	48.977	0.011	0.011	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.017	-0.028	47.028	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	185	LEU	0	0.000	-0.010	49.167	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.082	-0.042	52.508	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	LYS	1	0.796	0.906	52.692	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	188	TYR	0	-0.005	-0.015	51.835	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	PRO	0	0.021	0.013	54.939	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.882	-0.929	57.258	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	191	ILE	0	-0.040	-0.011	50.335	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	192	SER	0	0.020	0.006	53.132	0.001	0.001	0.000	0.000	0.000	0.000
189	A	193	VAL	0	-0.022	-0.019	47.174	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	194	MET	0	0.019	0.032	45.482	0.002	0.002	0.000	0.000	0.000	0.000
191	A	195	VAL	0	0.002	-0.013	41.237	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	196	GLY	0	0.032	0.026	39.777	0.005	0.005	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.020	-0.031	36.750	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	198	ASN	0	0.030	0.018	31.765	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	199	GLN	0	0.196	0.127	30.235	0.005	0.005	0.000	0.000	0.000	0.000
196	A	200	TYR	0	-0.072	-0.046	29.119	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.042	-0.036	34.957	0.003	0.003	0.000	0.000	0.000	0.000
198	A	202	ALA	0	-0.026	-0.012	37.053	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	THR	0	0.035	-0.004	35.622	0.000	0.000	0.000	0.000	0.000	0.000
200	A	204	GLY	0	-0.001	0.005	38.222	0.002	0.002	0.000	0.000	0.000	0.000
201	A	205	ALA	0	0.028	-0.001	40.488	0.001	0.001	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.022	0.004	41.256	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	207	ARG	1	0.958	0.973	37.464	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	208	ALA	0	0.049	0.046	43.731	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	ILE	0	-0.001	-0.016	45.769	0.000	0.000	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.858	0.930	46.003	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.844	-0.902	46.769	0.014	0.014	0.000	0.000	0.000	0.000
208	A	212	MET	0	-0.080	-0.019	49.531	0.001	0.001	0.000	0.000	0.000	0.000
209	A	213	SER	0	-0.051	-0.011	51.518	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	214	LEU	0	0.001	-0.023	51.413	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.789	-0.874	49.242	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	216	ALA	0	-0.046	-0.025	50.703	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.775	0.884	53.281	0.006	0.006	0.000	0.000	0.000	0.000
214	A	218	VAL	0	-0.010	-0.002	49.059	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.850	0.933	48.167	0.032	0.032	0.000	0.000	0.000	0.000
216	A	220	LEU	0	-0.004	0.026	41.910	0.001	0.001	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.003	0.018	42.306	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	222	CYS	0	0.004	-0.003	37.661	0.003	0.003	0.000	0.000	0.000	0.000
219	A	223	ILE	0	-0.043	-0.023	33.386	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.790	-0.915	33.298	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	225	SER	0	-0.043	-0.058	28.400	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	226	SER	0	-0.066	-0.076	26.943	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	227	MET	0	-0.014	-0.013	28.597	0.009	0.009	0.000	0.000	0.000	0.000
224	A	228	GLU	-1	-0.793	-0.897	27.984	-0.055	-0.055	0.000	0.000	0.000	0.000
225	A	229	GLN	0	0.044	0.019	29.941	0.005	0.005	0.000	0.000	0.000	0.000
226	A	230	ILE	0	-0.089	-0.060	32.892	0.001	0.001	0.000	0.000	0.000	0.000
227	A	231	GLN	0	-0.130	-0.086	32.377	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	232	TYR	0	-0.102	-0.032	26.597	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.032	0.017	32.569	0.005	0.005	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-1.010	-0.972	34.837	-0.064	-0.064	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.887	-0.934	35.828	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	236	GLY	0	0.000	-0.025	38.635	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	237	ILE	0	-0.096	-0.058	42.204	0.004	0.004	0.000	0.000	0.000	0.000
234	A	238	PHE	0	0.050	0.051	38.076	0.003	0.003	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.869	-0.964	42.789	-0.037	-0.037	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.017	-0.008	41.839	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	241	MET	0	0.050	0.035	35.890	0.003	0.003	0.000	0.000	0.000	0.000
238	A	242	VAL	0	-0.074	-0.026	34.086	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	243	VAL	0	0.042	0.049	30.505	0.005	0.005	0.000	0.000	0.000	0.000
240	A	244	GLN	0	0.016	-0.005	28.117	0.000	0.000	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.944	0.959	25.238	0.179	0.179	0.000	0.000	0.000	0.000
242	A	246	PRO	0	0.071	0.048	23.014	-0.028	-0.028	0.000	0.000	0.000	0.000
243	A	247	PHE	0	0.062	0.049	17.171	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	248	ASN	0	0.000	-0.030	19.242	-0.046	-0.046	0.000	0.000	0.000	0.000
245	A	249	ILE	0	-0.013	-0.001	20.066	-0.032	-0.032	0.000	0.000	0.000	0.000
246	A	250	GLY	0	0.019	0.016	17.357	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	251	TYR	0	-0.007	-0.005	14.296	-0.040	-0.040	0.000	0.000	0.000	0.000
248	A	252	LEU	0	-0.052	-0.042	15.145	-0.089	-0.089	0.000	0.000	0.000	0.000
249	A	253	GLY	0	0.019	0.017	16.208	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	254	VAL	0	0.032	0.003	9.913	-0.043	-0.043	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.762	-0.849	11.922	-0.825	-0.825	0.000	0.000	0.000	0.000
252	A	256	LYS	1	0.788	0.882	12.758	0.466	0.466	0.000	0.000	0.000	0.000
253	A	257	ALA	0	0.053	0.024	11.518	0.030	0.030	0.000	0.000	0.000	0.000
254	A	258	LEU	0	0.005	0.009	7.306	-0.069	-0.069	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.805	0.906	10.671	0.611	0.611	0.000	0.000	0.000	0.000
256	A	260	LEU	0	0.040	0.012	13.821	0.017	0.017	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.004	0.010	7.666	0.080	0.080	0.000	0.000	0.000	0.000
258	A	262	LYS	1	0.836	0.915	9.795	0.938	0.938	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.869	0.945	12.231	0.627	0.627	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.817	-0.880	14.866	-0.633	-0.633	0.000	0.000	0.000	0.000
261	A	265	TYR	0	-0.043	-0.023	17.212	0.009	0.009	0.000	0.000	0.000	0.000
262	A	266	VAL	0	0.022	-0.004	17.890	-0.030	-0.030	0.000	0.000	0.000	0.000
263	A	267	PRO	0	-0.009	0.004	20.245	0.024	0.024	0.000	0.000	0.000	0.000
264	A	268	LYS	1	0.921	0.955	22.107	0.150	0.150	0.000	0.000	0.000	0.000
265	A	269	GLN	0	-0.014	-0.016	23.916	0.011	0.011	0.000	0.000	0.000	0.000
266	A	270	LEU	0	-0.036	-0.009	20.463	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	271	ASP	-1	-0.816	-0.917	24.548	-0.144	-0.144	0.000	0.000	0.000	0.000
268	A	272	SER	0	-0.026	-0.020	24.551	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	273	GLY	0	-0.040	-0.022	25.889	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	274	CYS	0	-0.083	-0.044	28.973	0.005	0.005	0.000	0.000	0.000	0.000
271	A	275	ALA	0	-0.034	-0.021	31.723	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	276	LEU	0	-0.023	-0.006	34.646	0.005	0.005	0.000	0.000	0.000	0.000
273	A	277	ILE	0	0.013	0.016	34.964	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	278	THR	0	0.038	0.009	39.208	0.004	0.004	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.937	0.979	42.734	0.035	0.035	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.968	-0.980	44.922	-0.050	-0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)