FMO DATABASE

FMODB ID: RY5Q8

Calculation Name: 3BEW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BEW

Chain ID: A

ChEMBL ID:

UniProt ID: P21611

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3427660.303537
FMO2-HF: Nuclear repulsion	3319191.260037
FMO2-HF: Total energy	-108469.0435
FMO2-MP2: Total energy	-108786.032079

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:1:GLU)

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

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.
18.867	22.515	0.291	-1.353	-2.584	0.007

Interaction energy analysis for fragmet #1(A:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.981 / q_NPA : -1.010

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	3	HIS	1	0.874	0.922	3.215	-46.944	-44.507	0.196	-0.865	-1.768	0.003
4	A	4	THR	0	-0.038	-0.013	5.679	-4.491	-4.491	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.029	0.027	9.384	0.120	0.120	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.782	0.877	12.553	-22.930	-22.930	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.064	0.027	15.652	0.207	0.207	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.038	-0.028	18.121	-0.357	-0.357	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.880	0.944	21.519	-13.713	-13.713	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.017	0.002	25.311	0.032	0.032	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.004	0.014	28.103	-0.166	-0.166	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.031	-0.026	30.044	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.036	-0.036	34.223	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.967	-0.985	36.898	7.954	7.954	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.037	0.015	34.148	0.097	0.097	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.085	0.042	34.019	0.225	0.225	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.008	-0.014	37.182	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.005	-0.006	37.234	0.141	0.141	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.029	-0.005	31.741	0.208	0.208	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.020	0.002	30.962	-0.204	-0.204	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.031	-0.005	32.767	0.202	0.202	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.013	-0.012	28.262	0.080	0.080	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.006	-0.006	25.538	-0.076	-0.076	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.904	-0.969	22.902	13.399	13.399	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.011	0.015	20.279	-0.118	-0.118	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.036	0.008	18.287	0.222	0.222	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.034	-0.036	13.706	-0.108	-0.108	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.057	0.014	9.721	-0.254	-0.254	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.777	-0.875	5.730	45.267	45.267	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.056	-0.027	8.463	0.805	0.805	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.898	-0.952	11.050	20.784	20.784	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.057	-0.025	12.803	-0.496	-0.496	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.007	0.002	15.030	-0.128	-0.128	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.021	0.022	17.136	-0.790	-0.790	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.020	-0.012	20.359	0.069	0.069	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.022	-0.025	23.489	-0.417	-0.417	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.044	0.026	26.858	-0.126	-0.126	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.041	0.017	29.745	-0.086	-0.086	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.039	-0.017	33.071	-0.259	-0.259	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.020	-0.017	30.954	-0.189	-0.189	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.891	0.963	32.531	-9.002	-9.002	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.927	0.958	29.710	-10.160	-10.160	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.031	-0.001	25.055	0.212	0.212	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.048	-0.029	24.463	-0.198	-0.198	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.048	0.027	21.376	0.507	0.507	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.882	0.925	19.531	-14.243	-14.243	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.046	0.039	14.905	-0.112	-0.112	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.880	-0.953	18.135	13.751	13.751	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.048	0.031	12.531	-0.724	-0.724	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.036	-0.006	15.835	-0.283	-0.283	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.025	0.008	17.868	-0.694	-0.694	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.013	0.004	19.887	-0.598	-0.598	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.084	-0.047	17.348	-0.687	-0.687	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.028	-0.035	19.693	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.846	-0.910	22.197	11.307	11.307	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.004	-0.034	25.814	0.377	0.377	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.007	0.015	26.740	0.129	0.129	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.023	-0.021	18.729	-0.144	-0.144	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.054	0.010	20.609	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.909	-0.944	26.292	9.544	9.544	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.914	0.960	25.865	-11.411	-11.411	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.904	-0.962	22.169	12.943	12.943	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.016	-0.009	25.847	-0.078	-0.078	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.011	0.005	28.942	-0.177	-0.177	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.008	0.008	25.764	-0.230	-0.230	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.013	-0.004	25.405	-0.142	-0.142	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.055	-0.027	28.295	-0.359	-0.359	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.004	0.002	31.786	-0.276	-0.276	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.004	-0.004	27.513	-0.214	-0.214	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.812	-0.883	30.499	9.172	9.172	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.067	-0.068	32.440	-0.166	-0.166	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.038	0.020	32.291	-0.170	-0.170	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.003	-0.013	29.362	-0.121	-0.121	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.891	0.965	33.599	-8.387	-8.387	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.880	-0.914	37.052	7.990	7.990	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.024	-0.020	32.325	-0.326	-0.326	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.022	-0.004	34.632	-0.098	-0.098	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.914	-0.947	37.626	7.165	7.165	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.010	-0.014	38.807	-0.158	-0.158	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.016	-0.013	34.626	-0.151	-0.151	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.871	0.934	39.155	-7.388	-7.388	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.933	0.954	41.750	-6.919	-6.919	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.868	0.947	37.268	-8.320	-8.320	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.053	0.025	36.879	0.054	0.054	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.073	-0.022	42.807	-0.149	-0.149	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.041	0.047	40.081	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.025	-0.001	45.060	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.016	0.004	44.942	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.027	0.004	43.119	0.112	0.112	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.014	0.014	37.707	0.109	0.109	0.000	0.000	0.000	0.000
91	A	91	HIS	1	0.850	0.897	36.794	-8.205	-8.205	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.027	0.009	31.503	0.076	0.076	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.006	0.007	30.320	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.025	-0.010	25.830	-0.141	-0.141	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.033	0.019	25.298	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.060	0.020	17.537	0.424	0.424	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.013	-0.047	20.008	-0.560	-0.560	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.037	0.015	15.986	0.444	0.444	0.000	0.000	0.000	0.000
99	A	99	CYS	0	-0.104	-0.044	13.096	0.092	0.092	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.726	-0.845	9.547	26.217	26.217	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.022	0.000	4.116	-2.755	-2.644	-0.001	-0.014	-0.096	0.000
102	A	102	LEU	0	-0.003	-0.018	5.859	2.974	2.974	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.856	-0.939	3.366	37.380	38.294	0.096	-0.465	-0.544	0.004
104	A	104	ASP	-1	-0.914	-0.954	4.380	24.015	24.201	0.000	-0.009	-0.176	0.000
105	A	105	GLY	0	-0.005	-0.007	6.060	-2.778	-2.778	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.048	-0.009	7.086	-2.783	-2.783	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.004	0.010	9.104	1.688	1.688	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.897	0.924	11.567	-21.023	-21.023	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.037	0.015	13.706	0.452	0.452	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.101	-0.056	13.238	-0.950	-0.950	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.070	0.034	18.980	0.357	0.357	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.010	-0.002	21.596	-0.217	-0.217	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.025	0.014	24.689	0.179	0.179	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.013	0.007	27.516	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.029	-0.043	29.400	-0.082	-0.082	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.850	-0.915	32.911	8.744	8.744	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.019	0.011	29.700	-0.100	-0.100	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.913	0.959	30.040	-8.898	-8.898	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.869	-0.922	27.510	11.624	11.624	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.048	-0.020	29.718	-0.430	-0.430	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.028	-0.034	28.451	-0.333	-0.333	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.042	0.027	24.769	0.414	0.414	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.010	0.000	22.278	-0.471	-0.471	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.894	-0.938	23.448	12.702	12.702	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.953	0.969	15.867	-16.848	-16.848	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.011	-0.001	22.411	-0.169	-0.169	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.014	-0.019	23.168	-0.424	-0.424	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.046	-0.005	24.746	-0.275	-0.275	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.015	0.014	26.539	-0.564	-0.564	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.022	-0.009	27.418	0.388	0.388	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.019	-0.004	27.867	-0.506	-0.506	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.017	-0.012	30.313	0.156	0.156	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.001	0.001	30.841	-0.089	-0.089	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.023	0.015	32.827	-0.175	-0.175	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.039	0.011	36.391	0.049	0.049	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.871	-0.940	38.208	8.007	8.007	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.009	-0.007	34.067	0.013	0.013	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.024	-0.008	35.773	0.097	0.097	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.010	-0.019	37.900	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.027	-0.005	32.978	-0.166	-0.166	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.907	0.976	32.973	-9.136	-9.136	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.986	0.980	34.678	-7.681	-7.681	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.986	0.998	35.663	-8.244	-8.244	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.036	-0.020	27.196	0.073	0.073	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.946	-0.970	33.400	8.546	8.546	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.948	-0.964	35.292	7.385	7.385	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.062	-0.028	35.805	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.029	0.019	33.277	0.084	0.084	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.051	-0.036	30.010	0.175	0.175	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.009	-0.002	27.683	0.335	0.335	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.925	-0.961	26.293	10.978	10.978	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.060	0.029	25.721	0.334	0.334	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.033	-0.015	22.582	0.348	0.348	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.944	0.984	21.881	-10.892	-10.892	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.051	0.033	20.729	0.597	0.597	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.013	0.001	18.969	0.841	0.841	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.062	-0.046	17.761	0.820	0.820	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.949	-0.979	16.051	14.652	14.652	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.909	-0.942	16.140	13.271	13.271	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.026	-0.004	16.333	0.568	0.568	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.056	0.008	10.666	1.212	1.212	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.962	-0.982	11.988	16.101	16.101	0.000	0.000	0.000	0.000
163	A	164	TRP	0	0.003	-0.018	13.977	0.465	0.465	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.020	0.008	8.851	0.403	0.403	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.952	0.970	7.565	-20.940	-20.940	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.915	0.983	10.499	-15.092	-15.092	0.000	0.000	0.000	0.000
167	A	168	TYR	0	0.031	0.041	11.637	-0.287	-0.287	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.001	-0.003	5.907	0.633	0.633	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.985	-0.986	8.785	23.232	23.232	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.046	-0.044	10.792	-0.523	-0.523	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.062	0.038	11.576	-1.142	-1.142	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.958	1.001	7.251	-26.655	-26.655	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.069	-0.048	8.313	3.245	3.245	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.847	-0.938	10.676	22.694	22.694	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.002	0.000	6.800	0.439	0.439	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.019	0.003	5.914	5.472	5.472	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.807	0.922	6.899	-25.009	-25.009	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.922	0.943	6.481	-35.727	-35.727	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.866	-0.925	11.445	18.161	18.161	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.960	0.961	14.516	-17.171	-17.171	0.000	0.000	0.000	0.000
181	A	182	PRO	0	-0.005	0.014	15.544	-0.560	-0.560	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.919	-0.947	18.363	12.854	12.854	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.033	-0.024	20.748	0.107	0.107	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.929	0.966	23.233	-11.451	-11.451	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.004	0.004	26.720	0.205	0.205	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.062	-0.039	28.817	-0.301	-0.301	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.058	0.038	31.945	0.233	0.233	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.866	0.928	34.690	-8.764	-8.764	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.896	-0.960	37.356	7.792	7.792	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.031	0.001	40.737	0.047	0.047	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.971	-0.979	42.965	7.110	7.110	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.039	0.038	42.364	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.073	-0.060	36.062	0.118	0.118	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.009	0.042	37.302	0.173	0.173	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.018	0.006	32.631	0.158	0.158	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.029	-0.016	30.808	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.052	-0.031	28.568	0.398	0.398	0.000	0.000	0.000	0.000
198	A	199	CYS	0	-0.044	-0.027	23.441	0.383	0.383	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.898	0.957	23.415	-11.947	-11.947	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.016	0.016	18.599	-0.170	-0.170	0.000	0.000	0.000	0.000
201	A	202	HIS	0	-0.040	-0.042	20.325	-0.160	-0.160	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.080	0.043	18.424	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.038	0.001	13.277	0.122	0.122	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.034	0.020	8.375	0.824	0.824	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.027	0.010	6.492	-1.160	-1.160	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.989	0.988	9.048	-25.769	-25.769	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.011	-0.008	7.113	-2.978	-2.978	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.008	0.001	10.365	0.084	0.084	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.004	0.021	13.121	-0.727	-0.727	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.002	-0.001	15.774	-0.327	-0.327	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.016	-0.011	19.211	-0.535	-0.535	0.000	0.000	0.000	0.000
212	A	213	TRP	0	0.045	0.013	22.073	-0.086	-0.086	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.060	-0.037	23.701	0.076	0.076	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.962	0.992	27.343	-9.308	-9.308	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.858	-0.931	31.131	9.295	9.295	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.033	-0.011	28.041	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.041	-0.027	27.349	0.431	0.431	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.002	-0.012	23.134	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.920	0.975	26.185	-10.329	-10.329	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.019	0.005	25.015	0.103	0.103	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.042	-0.025	25.849	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.875	-0.949	28.518	9.648	9.648	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.069	-0.008	25.464	-0.095	-0.095	0.000	0.000	0.000	0.000
224	A	225	GLN	0	0.037	0.036	27.261	-0.111	-0.111	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.003	-0.015	21.052	0.225	0.225	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.028	-0.009	23.505	-0.399	-0.399	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.018	0.015	19.911	0.083	0.083	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.072	0.008	13.969	-0.086	-0.086	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.018	-0.017	17.768	-0.029	-0.029	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.011	-0.001	17.619	0.603	0.603	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.059	-0.027	18.465	-1.783	-1.783	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.025	-0.031	19.732	0.288	0.288	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.852	-0.921	19.272	16.501	16.501	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.051	0.035	15.917	0.446	0.446	0.000	0.000	0.000	0.000
235	A	236	THR	0	-0.043	0.013	14.300	1.679	1.679	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.030	-0.032	11.964	-0.797	-0.797	0.000	0.000	0.000	0.000
237	A	238	HIS	0	0.036	0.016	16.306	-1.014	-1.014	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.045	-0.066	18.088	0.321	0.321	0.000	0.000	0.000	0.000
239	A	240	TRP	0	-0.010	-0.022	20.370	-0.524	-0.524	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.031	0.022	21.805	0.097	0.097	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.065	-0.034	24.634	-0.367	-0.367	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.034	0.006	28.311	0.259	0.259	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.823	-0.892	30.474	9.367	9.367	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.048	-0.020	34.272	0.035	0.035	0.000	0.000	0.000	0.000
245	A	246	GLN	0	0.002	-0.009	36.241	-0.251	-0.251	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.012	-0.003	39.403	0.144	0.144	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.066	0.031	40.163	-0.182	-0.182	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.924	-0.952	37.116	8.311	8.311	0.000	0.000	0.000	0.000
249	A	250	GLY	0	-0.037	-0.024	35.512	0.278	0.278	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.901	-0.959	34.280	8.880	8.880	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.870	0.945	34.435	-8.262	-8.262	0.000	0.000	0.000	0.000
252	A	253	TYR	0	-0.038	-0.012	30.377	0.225	0.225	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.015	-0.008	25.654	0.325	0.325	0.000	0.000	0.000	0.000
254	A	256	ARG	1	0.980	0.988	18.991	-15.572	-15.572	0.000	0.000	0.000	0.000
255	A	257	VAL	0	0.001	-0.009	16.666	0.334	0.334	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.930	-0.966	13.847	19.535	19.535	0.000	0.000	0.000	0.000
257	A	259	HIS	0	0.042	0.041	11.256	-0.223	-0.223	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.037	0.026	7.487	-0.636	-0.636	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.046	-0.073	9.404	-0.671	-0.671	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.101	-0.043	12.202	-2.141	-2.141	0.000	0.000	0.000	0.000
261	A	263	PRO	0	-0.011	0.008	13.556	0.896	0.896	0.000	0.000	0.000	0.000
262	A	264	GLN	0	0.013	-0.009	14.888	0.205	0.205	0.000	0.000	0.000	0.000
263	A	265	PRO	0	0.001	0.000	16.488	0.031	0.031	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.009	0.019	17.762	-0.873	-0.873	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.027	-0.015	20.264	0.014	0.014	0.000	0.000	0.000	0.000
266	A	268	TYR	0	-0.009	0.000	21.112	-0.556	-0.556	0.000	0.000	0.000	0.000
267	A	269	SER	0	0.043	0.006	26.229	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	270	TRP	0	0.040	0.019	29.830	0.292	0.292	0.000	0.000	0.000	0.000
269	A	271	ARG	1	0.984	1.008	30.849	-10.254	-10.254	0.000	0.000	0.000	0.000

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