FMO DATABASE

FMODB ID: 52L7Z

Calculation Name: 1FCU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FCU

Chain ID: A

ChEMBL ID:

UniProt ID: Q08169

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	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	322
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5349385.391801
FMO2-HF: Nuclear repulsion	5216307.564945
FMO2-HF: Total energy	-133077.826856
FMO2-MP2: Total energy	-133466.817333

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:10:GLU)

Summations of interaction energy for fragment #1(A:10: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.
-211.013	-216.461	37.802	-17.014	-15.341	0.185

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.792 / q_NPA : -0.872

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	12	ASN	0	-0.028	-0.017	1.879	-18.874	-19.307	10.764	-4.889	-5.442	0.030
4	A	13	VAL	0	-0.001	0.004	4.748	-1.955	-1.913	-0.001	-0.006	-0.035	0.000
5	A	14	TYR	0	0.041	0.017	5.495	2.615	2.672	-0.001	0.000	-0.056	0.000
6	A	15	TRP	0	0.000	-0.013	10.832	-1.651	-1.651	0.000	0.000	0.000	0.000
7	A	16	ASN	0	0.020	0.009	14.598	-0.284	-0.284	0.000	0.000	0.000	0.000
8	A	17	VAL	0	0.064	0.040	16.951	-0.854	-0.854	0.000	0.000	0.000	0.000
9	A	18	PRO	0	-0.016	0.000	20.249	0.145	0.145	0.000	0.000	0.000	0.000
10	A	19	THR	0	0.006	-0.045	21.490	-0.544	-0.544	0.000	0.000	0.000	0.000
11	A	20	PHE	0	0.063	0.032	23.250	-0.549	-0.549	0.000	0.000	0.000	0.000
12	A	21	MET	0	-0.065	0.006	24.953	-0.501	-0.501	0.000	0.000	0.000	0.000
13	A	22	CYS	0	-0.057	-0.020	26.820	-0.276	-0.276	0.000	0.000	0.000	0.000
14	A	23	HIS	0	-0.012	0.008	23.293	-0.821	-0.821	0.000	0.000	0.000	0.000
15	A	24	LYS	1	0.876	0.942	28.490	-10.070	-10.070	0.000	0.000	0.000	0.000
16	A	25	TYR	0	-0.020	-0.018	31.380	-0.347	-0.347	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.033	0.013	31.519	-0.275	-0.275	0.000	0.000	0.000	0.000
18	A	27	LEU	0	-0.100	-0.044	27.588	0.171	0.171	0.000	0.000	0.000	0.000
19	A	28	ARG	1	0.913	0.921	24.497	-11.674	-11.674	0.000	0.000	0.000	0.000
20	A	29	PHE	0	0.010	0.010	20.916	0.334	0.334	0.000	0.000	0.000	0.000
21	A	30	GLU	-1	-0.660	-0.787	20.033	12.998	12.998	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.816	-0.892	19.116	13.721	13.721	0.000	0.000	0.000	0.000
23	A	32	VAL	0	-0.006	0.008	15.067	0.423	0.423	0.000	0.000	0.000	0.000
24	A	33	SER	0	0.039	0.019	14.087	0.755	0.755	0.000	0.000	0.000	0.000
25	A	34	GLU	-1	-0.934	-0.974	15.072	14.486	14.486	0.000	0.000	0.000	0.000
26	A	35	LYS	1	0.827	0.911	17.728	-13.484	-13.484	0.000	0.000	0.000	0.000
27	A	36	TYR	0	-0.059	-0.055	15.135	-0.233	-0.233	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.017	0.028	11.579	0.683	0.683	0.000	0.000	0.000	0.000
29	A	38	ILE	0	-0.063	-0.023	10.062	2.031	2.031	0.000	0.000	0.000	0.000
30	A	39	LEU	0	0.012	0.014	6.072	-1.408	-1.408	0.000	0.000	0.000	0.000
31	A	40	GLN	0	-0.020	-0.043	10.638	-0.586	-0.586	0.000	0.000	0.000	0.000
32	A	41	ASN	0	-0.023	0.002	13.943	1.234	1.234	0.000	0.000	0.000	0.000
33	A	42	TRP	0	0.128	0.032	15.621	-1.202	-1.202	0.000	0.000	0.000	0.000
34	A	43	MET	0	-0.042	-0.005	18.036	-0.865	-0.865	0.000	0.000	0.000	0.000
35	A	44	ASP	-1	-0.708	-0.806	18.954	14.470	14.470	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.791	0.890	19.813	-14.920	-14.920	0.000	0.000	0.000	0.000
37	A	46	PHE	0	-0.020	-0.020	18.799	0.738	0.738	0.000	0.000	0.000	0.000
38	A	47	ARG	1	0.796	0.894	18.025	-13.821	-13.821	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.006	-0.009	16.914	-1.020	-1.020	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.794	-0.890	13.365	19.967	19.967	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.823	-0.918	8.662	35.860	35.860	0.000	0.000	0.000	0.000
42	A	51	ILE	0	-0.059	-0.022	10.622	1.978	1.978	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.015	0.007	13.181	-1.953	-1.953	0.000	0.000	0.000	0.000
44	A	53	ILE	0	0.001	0.029	16.349	0.460	0.460	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.026	-0.014	18.736	-1.033	-1.033	0.000	0.000	0.000	0.000
46	A	55	TYR	0	0.032	0.010	21.876	0.278	0.278	0.000	0.000	0.000	0.000
47	A	56	ASP	-1	-0.848	-0.898	24.609	10.506	10.506	0.000	0.000	0.000	0.000
48	A	57	PRO	0	0.002	0.027	23.492	-0.396	-0.396	0.000	0.000	0.000	0.000
49	A	58	GLY	0	0.003	-0.019	26.737	0.028	0.028	0.000	0.000	0.000	0.000
50	A	59	MET	0	-0.075	-0.057	29.491	-0.465	-0.465	0.000	0.000	0.000	0.000
51	A	60	PHE	0	0.103	0.055	25.625	-0.347	-0.347	0.000	0.000	0.000	0.000
52	A	61	PRO	0	-0.026	0.003	31.540	-0.200	-0.200	0.000	0.000	0.000	0.000
53	A	62	ALA	0	0.008	0.016	33.534	0.269	0.269	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.025	-0.018	35.426	-0.297	-0.297	0.000	0.000	0.000	0.000
55	A	64	LEU	0	0.007	0.013	34.728	0.074	0.074	0.000	0.000	0.000	0.000
56	A	65	LYS	1	0.946	0.958	38.437	-8.130	-8.130	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.776	-0.864	40.868	7.238	7.238	0.000	0.000	0.000	0.000
58	A	67	PRO	0	0.013	-0.004	42.434	-0.085	-0.085	0.000	0.000	0.000	0.000
59	A	68	ASN	0	-0.078	-0.044	45.160	-0.232	-0.232	0.000	0.000	0.000	0.000
60	A	69	GLY	0	0.003	0.009	46.790	-0.151	-0.151	0.000	0.000	0.000	0.000
61	A	70	ASN	0	-0.067	-0.029	46.651	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	71	VAL	0	-0.020	-0.019	42.012	0.201	0.201	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.010	0.001	41.021	-0.129	-0.129	0.000	0.000	0.000	0.000
64	A	73	ALA	0	0.008	0.003	40.117	0.258	0.258	0.000	0.000	0.000	0.000
65	A	74	ARG	1	0.793	0.864	31.196	-10.144	-10.144	0.000	0.000	0.000	0.000
66	A	75	ASN	0	-0.023	-0.035	34.674	-0.137	-0.137	0.000	0.000	0.000	0.000
67	A	76	GLY	0	0.098	0.052	37.514	0.169	0.169	0.000	0.000	0.000	0.000
68	A	77	GLY	0	-0.041	-0.004	38.180	-0.173	-0.173	0.000	0.000	0.000	0.000
69	A	78	VAL	0	-0.012	-0.021	36.838	0.279	0.279	0.000	0.000	0.000	0.000
70	A	79	PRO	0	0.028	0.015	33.450	-0.159	-0.159	0.000	0.000	0.000	0.000
71	A	80	GLN	0	-0.006	-0.019	35.667	0.203	0.203	0.000	0.000	0.000	0.000
72	A	81	LEU	0	-0.046	-0.015	38.478	-0.234	-0.234	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.007	0.022	36.646	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	83	ASN	0	-0.028	-0.026	37.320	0.221	0.221	0.000	0.000	0.000	0.000
75	A	84	LEU	0	0.075	0.025	30.613	0.119	0.119	0.000	0.000	0.000	0.000
76	A	85	THR	0	0.025	0.010	32.991	0.256	0.256	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.949	0.975	34.204	-8.196	-8.196	0.000	0.000	0.000	0.000
78	A	87	HIS	0	0.008	0.004	27.849	-0.303	-0.303	0.000	0.000	0.000	0.000
79	A	88	LEU	0	0.042	0.019	28.035	0.244	0.244	0.000	0.000	0.000	0.000
80	A	89	GLN	0	-0.020	0.011	29.628	0.292	0.292	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.036	0.025	31.013	0.158	0.158	0.000	0.000	0.000	0.000
82	A	91	PHE	0	0.013	0.000	22.207	0.163	0.163	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.858	0.900	26.423	-9.763	-9.763	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.849	-0.906	27.169	10.420	10.420	0.000	0.000	0.000	0.000
85	A	94	HIS	0	-0.022	-0.007	26.294	0.418	0.418	0.000	0.000	0.000	0.000
86	A	95	LEU	0	0.014	0.007	21.029	0.254	0.254	0.000	0.000	0.000	0.000
87	A	96	ILE	0	-0.039	-0.027	23.195	0.473	0.473	0.000	0.000	0.000	0.000
88	A	97	ASN	0	-0.012	-0.018	25.175	0.215	0.215	0.000	0.000	0.000	0.000
89	A	98	GLN	0	-0.036	-0.005	22.795	0.266	0.266	0.000	0.000	0.000	0.000
90	A	99	ILE	0	0.006	0.014	17.770	0.540	0.540	0.000	0.000	0.000	0.000
91	A	100	PRO	0	0.021	0.032	21.009	0.141	0.141	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.834	-0.892	17.843	16.864	16.864	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.932	0.936	19.430	-11.935	-11.935	0.000	0.000	0.000	0.000
94	A	103	SER	0	-0.076	-0.061	17.339	0.379	0.379	0.000	0.000	0.000	0.000
95	A	104	PHE	0	-0.001	0.007	13.750	1.057	1.057	0.000	0.000	0.000	0.000
96	A	105	PRO	0	0.029	0.017	10.088	-0.144	-0.144	0.000	0.000	0.000	0.000
97	A	106	GLY	0	0.031	0.025	9.740	3.211	3.211	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.016	-0.012	8.571	-0.434	-0.434	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.034	0.010	11.003	-2.232	-2.232	0.000	0.000	0.000	0.000
100	A	109	VAL	0	-0.011	-0.005	14.428	-0.271	-0.271	0.000	0.000	0.000	0.000
101	A	110	ILE	0	0.011	-0.004	16.591	-1.282	-1.282	0.000	0.000	0.000	0.000
102	A	111	ASH	0	-0.033	-0.045	20.110	-0.093	-0.093	0.000	0.000	0.000	0.000
103	A	112	PHE	0	-0.006	-0.006	22.126	-0.696	-0.696	0.000	0.000	0.000	0.000
104	A	113	GLU	-1	-0.791	-0.894	24.695	13.131	13.131	0.000	0.000	0.000	0.000
105	A	114	SER	0	-0.029	0.002	27.167	-0.226	-0.226	0.000	0.000	0.000	0.000
106	A	115	TRP	0	-0.013	-0.011	29.312	-0.344	-0.344	0.000	0.000	0.000	0.000
107	A	116	ARG	1	0.843	0.927	26.996	-11.499	-11.499	0.000	0.000	0.000	0.000
108	A	117	PRO	0	0.052	0.019	26.065	-0.516	-0.516	0.000	0.000	0.000	0.000
109	A	118	ILE	0	-0.042	0.003	28.002	-0.399	-0.399	0.000	0.000	0.000	0.000
110	A	119	PHE	0	0.023	-0.001	30.710	-0.107	-0.107	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.731	0.783	30.982	-10.203	-10.203	0.000	0.000	0.000	0.000
112	A	121	GLN	0	0.062	0.023	27.334	0.002	0.002	0.000	0.000	0.000	0.000
113	A	122	ASN	0	0.005	0.024	32.131	0.227	0.227	0.000	0.000	0.000	0.000
114	A	123	TRP	0	0.018	0.004	30.329	-0.386	-0.386	0.000	0.000	0.000	0.000
115	A	124	ALA	0	0.026	0.001	35.762	0.106	0.106	0.000	0.000	0.000	0.000
116	A	125	SER	0	0.018	0.012	34.279	-0.186	-0.186	0.000	0.000	0.000	0.000
117	A	126	LEU	0	0.017	0.027	31.156	-0.151	-0.151	0.000	0.000	0.000	0.000
118	A	127	GLN	0	0.020	0.012	35.880	0.085	0.085	0.000	0.000	0.000	0.000
119	A	128	PRO	0	0.008	-0.020	38.816	-0.155	-0.155	0.000	0.000	0.000	0.000
120	A	129	TYR	0	0.026	0.030	34.292	-0.227	-0.227	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.816	0.931	36.470	-8.936	-8.936	0.000	0.000	0.000	0.000
122	A	131	LYS	1	0.963	0.974	39.833	-7.453	-7.453	0.000	0.000	0.000	0.000
123	A	132	LEU	0	0.051	0.034	41.255	-0.158	-0.158	0.000	0.000	0.000	0.000
124	A	133	SER	0	-0.035	-0.037	39.360	-0.045	-0.045	0.000	0.000	0.000	0.000
125	A	134	VAL	0	-0.030	-0.010	41.933	-0.100	-0.100	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.830	-0.873	44.895	6.664	6.664	0.000	0.000	0.000	0.000
127	A	136	VAL	0	0.029	0.018	44.297	-0.156	-0.156	0.000	0.000	0.000	0.000
128	A	137	VAL	0	-0.029	-0.005	44.579	-0.133	-0.133	0.000	0.000	0.000	0.000
129	A	138	ARG	1	0.793	0.858	47.517	-6.764	-6.764	0.000	0.000	0.000	0.000
130	A	139	ARG	1	0.834	0.880	47.687	-6.839	-6.839	0.000	0.000	0.000	0.000
131	A	140	GLU	-1	-0.783	-0.846	47.206	6.903	6.903	0.000	0.000	0.000	0.000
132	A	141	HIS	1	0.761	0.881	48.810	-6.631	-6.631	0.000	0.000	0.000	0.000
133	A	142	PRO	0	0.068	0.029	53.092	0.031	0.031	0.000	0.000	0.000	0.000
134	A	143	PHE	0	0.003	0.011	55.796	-0.054	-0.054	0.000	0.000	0.000	0.000
135	A	144	TRP	0	-0.051	-0.028	47.985	0.057	0.057	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.782	-0.889	51.173	6.389	6.389	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.765	-0.886	49.768	6.501	6.501	0.000	0.000	0.000	0.000
138	A	147	GLN	0	-0.022	-0.001	46.827	0.251	0.251	0.000	0.000	0.000	0.000
139	A	148	ARG	1	0.943	0.975	46.354	-6.152	-6.152	0.000	0.000	0.000	0.000
140	A	149	VAL	0	0.009	0.001	46.559	0.159	0.159	0.000	0.000	0.000	0.000
141	A	150	GLU	-1	-0.854	-0.942	43.653	7.483	7.483	0.000	0.000	0.000	0.000
142	A	151	GLN	0	-0.045	-0.010	42.225	0.271	0.271	0.000	0.000	0.000	0.000
143	A	152	GLU	-1	-0.756	-0.843	41.596	7.761	7.761	0.000	0.000	0.000	0.000
144	A	153	ALA	0	-0.014	-0.002	41.746	0.184	0.184	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.883	0.933	35.611	-8.801	-8.801	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.842	0.895	37.170	-7.505	-7.505	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.707	0.800	37.542	-7.215	-7.215	0.000	0.000	0.000	0.000
148	A	157	PHE	0	0.012	0.009	32.670	0.187	0.187	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.761	-0.883	32.611	10.139	10.139	0.000	0.000	0.000	0.000
150	A	159	LYS	1	0.933	0.988	31.934	-8.475	-8.475	0.000	0.000	0.000	0.000
151	A	160	TYR	0	0.023	-0.003	32.482	0.191	0.191	0.000	0.000	0.000	0.000
152	A	161	GLY	0	0.029	0.012	31.285	0.174	0.174	0.000	0.000	0.000	0.000
153	A	162	GLN	0	-0.015	-0.012	27.208	0.075	0.075	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.035	-0.013	27.837	0.342	0.342	0.000	0.000	0.000	0.000
155	A	164	PHE	0	0.002	-0.007	29.083	0.206	0.206	0.000	0.000	0.000	0.000
156	A	165	MET	0	0.004	0.036	23.344	0.074	0.074	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.743	-0.846	23.932	13.398	13.398	0.000	0.000	0.000	0.000
158	A	167	GLU	-1	-0.805	-0.895	24.580	12.418	12.418	0.000	0.000	0.000	0.000
159	A	168	THR	0	-0.033	-0.012	23.922	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	169	LEU	0	0.017	0.023	17.829	0.211	0.211	0.000	0.000	0.000	0.000
161	A	170	LYS	1	0.799	0.869	20.855	-12.429	-12.429	0.000	0.000	0.000	0.000
162	A	171	ALA	0	-0.043	-0.023	22.720	0.092	0.092	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.015	-0.001	19.869	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	173	LYS	1	0.801	0.887	14.792	-21.251	-21.251	0.000	0.000	0.000	0.000
165	A	174	ARG	1	0.831	0.901	19.126	-12.623	-12.623	0.000	0.000	0.000	0.000
166	A	175	MET	0	-0.054	-0.017	22.116	-0.471	-0.471	0.000	0.000	0.000	0.000
167	A	176	ARG	1	0.796	0.901	17.193	-15.673	-15.673	0.000	0.000	0.000	0.000
168	A	177	PRO	0	0.030	0.013	16.571	1.055	1.055	0.000	0.000	0.000	0.000
169	A	178	ALA	0	-0.006	0.003	13.484	0.701	0.701	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.010	0.024	11.797	2.178	2.178	0.000	0.000	0.000	0.000
171	A	180	ASN	0	-0.055	-0.026	7.953	2.889	2.889	0.000	0.000	0.000	0.000
172	A	181	TRP	0	-0.005	-0.017	10.964	-1.148	-1.148	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.061	0.027	14.130	0.863	0.863	0.000	0.000	0.000	0.000
174	A	183	TYR	0	-0.071	-0.054	15.855	-0.965	-0.965	0.000	0.000	0.000	0.000
175	A	184	TYR	0	0.010	-0.005	18.127	0.507	0.507	0.000	0.000	0.000	0.000
176	A	185	ALA	0	-0.056	-0.032	18.674	-0.887	-0.887	0.000	0.000	0.000	0.000
177	A	186	TYR	0	-0.017	0.012	19.181	-0.965	-0.965	0.000	0.000	0.000	0.000
178	A	187	PRO	0	0.045	0.023	16.810	1.044	1.044	0.000	0.000	0.000	0.000
179	A	188	TYR	0	0.024	0.009	19.819	-0.256	-0.256	0.000	0.000	0.000	0.000
180	A	189	CYS	0	0.016	0.002	22.299	0.010	0.010	0.000	0.000	0.000	0.000
181	A	190	TYR	0	-0.034	-0.052	24.332	-0.430	-0.430	0.000	0.000	0.000	0.000
182	A	191	ASN	0	0.058	0.054	23.446	-0.374	-0.374	0.000	0.000	0.000	0.000
183	A	192	LEU	0	-0.016	0.018	26.354	0.133	0.133	0.000	0.000	0.000	0.000
184	A	193	THR	0	-0.037	-0.022	28.833	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	194	PRO	0	-0.003	-0.016	31.440	-0.055	-0.055	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.021	-0.004	32.396	-0.405	-0.405	0.000	0.000	0.000	0.000
187	A	196	GLN	0	-0.046	-0.027	29.413	-0.379	-0.379	0.000	0.000	0.000	0.000
188	A	197	PRO	0	0.029	0.015	31.210	0.310	0.310	0.000	0.000	0.000	0.000
189	A	198	SER	0	0.015	0.011	30.259	0.001	0.001	0.000	0.000	0.000	0.000
190	A	199	ALA	0	0.060	0.014	25.492	0.231	0.231	0.000	0.000	0.000	0.000
191	A	200	GLN	0	0.030	0.029	25.259	0.615	0.615	0.000	0.000	0.000	0.000
192	A	202	GLU	-1	-0.712	-0.798	26.222	9.972	9.972	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.049	0.013	28.195	0.281	0.281	0.000	0.000	0.000	0.000
194	A	204	THR	0	0.003	0.003	29.030	0.180	0.180	0.000	0.000	0.000	0.000
195	A	205	THR	0	-0.012	-0.036	25.311	0.114	0.114	0.000	0.000	0.000	0.000
196	A	206	MET	0	-0.044	0.009	23.521	0.186	0.186	0.000	0.000	0.000	0.000
197	A	207	GLN	0	0.036	0.020	25.127	0.186	0.186	0.000	0.000	0.000	0.000
198	A	208	GLU	-1	-0.839	-0.894	27.665	10.434	10.434	0.000	0.000	0.000	0.000
199	A	209	ASN	0	-0.046	-0.051	21.963	0.033	0.033	0.000	0.000	0.000	0.000
200	A	210	ASP	-1	-0.773	-0.862	23.159	13.874	13.874	0.000	0.000	0.000	0.000
201	A	211	LYS	1	0.815	0.920	24.453	-10.494	-10.494	0.000	0.000	0.000	0.000
202	A	212	MET	0	-0.062	-0.030	23.059	-0.371	-0.371	0.000	0.000	0.000	0.000
203	A	213	SER	0	0.033	0.001	21.302	0.722	0.722	0.000	0.000	0.000	0.000
204	A	214	TRP	0	0.025	0.019	21.040	0.729	0.729	0.000	0.000	0.000	0.000
205	A	215	LEU	0	-0.035	0.006	19.725	0.217	0.217	0.000	0.000	0.000	0.000
206	A	216	PHE	0	0.024	-0.001	17.178	0.545	0.545	0.000	0.000	0.000	0.000
207	A	217	GLU	-1	-0.694	-0.800	16.224	19.210	19.210	0.000	0.000	0.000	0.000
208	A	218	SER	0	-0.078	-0.046	17.253	0.602	0.602	0.000	0.000	0.000	0.000
209	A	219	GLU	-1	-0.844	-0.935	15.023	19.249	19.249	0.000	0.000	0.000	0.000
210	A	220	ASP	-1	-0.788	-0.867	10.795	24.688	24.688	0.000	0.000	0.000	0.000
211	A	221	VAL	0	-0.028	-0.018	9.583	3.588	3.588	0.000	0.000	0.000	0.000
212	A	222	LEU	0	0.008	0.020	11.241	-2.724	-2.724	0.000	0.000	0.000	0.000
213	A	223	LEU	0	-0.021	-0.006	12.393	1.688	1.688	0.000	0.000	0.000	0.000
214	A	224	PRO	0	0.001	0.017	14.304	-1.513	-1.513	0.000	0.000	0.000	0.000
215	A	225	SER	0	0.010	0.002	17.084	0.484	0.484	0.000	0.000	0.000	0.000
216	A	226	VAL	0	-0.039	-0.026	16.411	-0.801	-0.801	0.000	0.000	0.000	0.000
217	A	227	TYR	0	0.008	0.007	19.247	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	228	LEU	0	0.018	0.020	21.231	-0.471	-0.471	0.000	0.000	0.000	0.000
219	A	229	ARG	1	0.868	0.924	24.240	-10.792	-10.792	0.000	0.000	0.000	0.000
220	A	230	TRP	0	0.019	-0.013	28.071	-0.041	-0.041	0.000	0.000	0.000	0.000
221	A	231	ASN	0	-0.057	-0.019	30.389	-0.237	-0.237	0.000	0.000	0.000	0.000
222	A	232	LEU	0	-0.042	-0.023	27.681	0.077	0.077	0.000	0.000	0.000	0.000
223	A	233	THR	0	0.005	-0.029	30.684	0.120	0.120	0.000	0.000	0.000	0.000
224	A	234	SER	0	0.040	0.000	26.698	0.190	0.190	0.000	0.000	0.000	0.000
225	A	235	GLY	0	0.015	0.015	25.646	0.443	0.443	0.000	0.000	0.000	0.000
226	A	236	GLU	-1	-0.797	-0.870	25.723	10.273	10.273	0.000	0.000	0.000	0.000
227	A	237	ARG	1	0.810	0.896	24.362	-10.319	-10.319	0.000	0.000	0.000	0.000
228	A	238	VAL	0	0.032	0.013	20.332	0.636	0.636	0.000	0.000	0.000	0.000
229	A	239	GLY	0	0.000	-0.004	21.292	0.630	0.630	0.000	0.000	0.000	0.000
230	A	240	LEU	0	-0.045	-0.014	22.028	0.305	0.305	0.000	0.000	0.000	0.000
231	A	241	VAL	0	0.043	0.013	16.981	0.383	0.383	0.000	0.000	0.000	0.000
232	A	242	GLY	0	0.015	0.007	18.317	0.708	0.708	0.000	0.000	0.000	0.000
233	A	243	GLY	0	-0.026	-0.012	18.952	0.434	0.434	0.000	0.000	0.000	0.000
234	A	244	ARG	1	0.858	0.901	19.391	-13.419	-13.419	0.000	0.000	0.000	0.000
235	A	245	VAL	0	0.027	0.014	13.519	0.668	0.668	0.000	0.000	0.000	0.000
236	A	246	LYS	1	0.957	0.985	15.420	-13.448	-13.448	0.000	0.000	0.000	0.000
237	A	247	GLU	-1	-0.736	-0.841	17.538	14.777	14.777	0.000	0.000	0.000	0.000
238	A	248	ALA	0	0.006	-0.001	14.467	0.159	0.159	0.000	0.000	0.000	0.000
239	A	249	LEU	0	-0.008	-0.013	10.595	0.712	0.712	0.000	0.000	0.000	0.000
240	A	250	ARG	1	0.667	0.792	14.209	-14.258	-14.258	0.000	0.000	0.000	0.000
241	A	251	ILE	0	0.016	0.006	16.527	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	252	ALA	0	0.020	0.001	11.519	-0.075	-0.075	0.000	0.000	0.000	0.000
243	A	253	ARG	1	0.817	0.909	10.035	-23.448	-23.448	0.000	0.000	0.000	0.000
244	A	254	GLN	0	-0.001	0.004	14.584	-1.058	-1.058	0.000	0.000	0.000	0.000
245	A	255	MET	0	-0.099	-0.017	14.818	-1.156	-1.156	0.000	0.000	0.000	0.000
246	A	256	THR	0	-0.008	-0.031	16.067	0.429	0.429	0.000	0.000	0.000	0.000
247	A	257	THR	0	-0.087	-0.079	16.429	0.670	0.670	0.000	0.000	0.000	0.000
248	A	258	SER	0	-0.010	-0.013	11.463	-0.518	-0.518	0.000	0.000	0.000	0.000
249	A	259	ARG	1	0.850	0.918	1.854	-98.087	-98.150	7.755	-3.929	-3.764	0.056
250	A	260	LYS	1	0.803	0.926	9.703	-22.263	-22.263	0.000	0.000	0.000	0.000
251	A	261	LYS	1	0.847	0.911	1.855	-131.393	-136.864	19.286	-8.091	-5.724	0.099
252	A	262	VAL	0	-0.026	-0.022	7.854	-5.115	-5.115	0.000	0.000	0.000	0.000
253	A	263	LEU	0	-0.018	0.006	6.551	2.026	2.026	0.000	0.000	0.000	0.000
254	A	264	PRO	0	-0.017	-0.015	10.512	-2.190	-2.190	0.000	0.000	0.000	0.000
255	A	265	TYR	0	0.021	0.000	13.513	0.786	0.786	0.000	0.000	0.000	0.000
256	A	266	TYR	0	0.001	-0.026	15.539	-1.181	-1.181	0.000	0.000	0.000	0.000
257	A	267	TRP	0	-0.025	-0.013	17.279	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	268	TYR	0	0.031	0.016	20.400	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	269	LYS	1	0.803	0.913	21.994	-11.391	-11.391	0.000	0.000	0.000	0.000
260	A	270	TYR	0	-0.050	-0.043	24.905	0.250	0.250	0.000	0.000	0.000	0.000
261	A	271	GLN	0	-0.007	-0.012	26.204	-0.449	-0.449	0.000	0.000	0.000	0.000
262	A	272	ASP	-1	-0.812	-0.900	27.877	9.970	9.970	0.000	0.000	0.000	0.000
263	A	273	ARG	1	0.863	0.925	30.508	-9.613	-9.613	0.000	0.000	0.000	0.000
264	A	274	ARG	1	0.870	0.890	28.172	-10.774	-10.774	0.000	0.000	0.000	0.000
265	A	275	ASP	-1	-0.865	-0.913	29.677	9.475	9.475	0.000	0.000	0.000	0.000
266	A	276	THR	0	-0.085	-0.024	29.825	-0.091	-0.091	0.000	0.000	0.000	0.000
267	A	277	ASP	-1	-0.770	-0.879	25.518	11.415	11.415	0.000	0.000	0.000	0.000
268	A	278	LEU	0	-0.012	-0.008	21.396	-0.335	-0.335	0.000	0.000	0.000	0.000
269	A	279	SER	0	-0.008	-0.015	24.640	0.095	0.095	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.933	0.950	22.176	-11.625	-11.625	0.000	0.000	0.000	0.000
271	A	281	ALA	0	0.006	0.006	22.642	0.449	0.449	0.000	0.000	0.000	0.000
272	A	282	ASP	-1	-0.773	-0.823	23.076	11.750	11.750	0.000	0.000	0.000	0.000
273	A	283	LEU	0	0.001	0.032	18.915	0.647	0.647	0.000	0.000	0.000	0.000
274	A	284	GLU	-1	-0.740	-0.861	18.451	13.905	13.905	0.000	0.000	0.000	0.000
275	A	285	ALA	0	-0.026	0.012	18.351	0.355	0.355	0.000	0.000	0.000	0.000
276	A	286	THR	0	-0.045	-0.056	18.454	0.700	0.700	0.000	0.000	0.000	0.000
277	A	287	LEU	0	0.009	0.006	14.188	0.675	0.675	0.000	0.000	0.000	0.000
278	A	288	ARG	1	0.876	0.913	13.633	-13.589	-13.589	0.000	0.000	0.000	0.000
279	A	289	LYS	1	0.794	0.901	13.629	-15.353	-15.353	0.000	0.000	0.000	0.000
280	A	290	ILE	0	0.014	0.002	10.802	0.122	0.122	0.000	0.000	0.000	0.000
281	A	291	THR	0	0.022	0.011	8.212	1.579	1.579	0.000	0.000	0.000	0.000
282	A	292	ASP	-1	-0.842	-0.909	9.816	17.680	17.680	0.000	0.000	0.000	0.000
283	A	293	LEU	0	-0.090	-0.033	12.190	-0.715	-0.715	0.000	0.000	0.000	0.000
284	A	294	GLY	0	0.021	0.016	7.906	0.000	0.000	0.000	0.000	0.000	0.000
285	A	295	ALA	0	-0.017	-0.009	8.557	1.139	1.139	0.000	0.000	0.000	0.000
286	A	296	ASP	-1	-0.742	-0.869	4.156	54.736	55.117	0.000	-0.076	-0.305	0.000
287	A	297	GLY	0	0.055	0.021	4.388	6.560	6.599	-0.001	-0.023	-0.015	0.000
288	A	298	PHE	0	-0.036	-0.029	6.891	-3.247	-3.247	0.000	0.000	0.000	0.000
289	A	299	ILE	0	0.010	0.012	10.156	1.137	1.137	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.008	0.014	12.738	-1.669	-1.669	0.000	0.000	0.000	0.000
291	A	301	TRP	0	-0.004	-0.008	15.547	-0.165	-0.165	0.000	0.000	0.000	0.000
292	A	302	GLY	0	0.045	-0.003	18.822	-0.391	-0.391	0.000	0.000	0.000	0.000
293	A	303	SER	0	-0.048	-0.042	22.601	0.195	0.195	0.000	0.000	0.000	0.000
294	A	304	SER	0	0.060	-0.016	25.800	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	305	ASP	-1	-0.863	-0.899	28.010	10.266	10.266	0.000	0.000	0.000	0.000
296	A	306	ASP	-1	-0.771	-0.857	26.652	11.017	11.017	0.000	0.000	0.000	0.000
297	A	307	ILE	0	-0.012	-0.016	24.765	-0.156	-0.156	0.000	0.000	0.000	0.000
298	A	308	ASN	0	0.039	0.025	28.944	-0.093	-0.093	0.000	0.000	0.000	0.000
299	A	309	THR	0	0.005	0.001	31.993	-0.259	-0.259	0.000	0.000	0.000	0.000
300	A	310	LYS	1	0.944	0.963	32.353	-8.737	-8.737	0.000	0.000	0.000	0.000
301	A	311	ALA	0	0.023	0.011	32.762	0.169	0.169	0.000	0.000	0.000	0.000
302	A	312	LYS	1	0.869	0.939	30.385	-9.454	-9.454	0.000	0.000	0.000	0.000
303	A	314	LEU	0	-0.025	-0.010	28.034	0.320	0.320	0.000	0.000	0.000	0.000
304	A	315	GLN	0	0.019	0.008	28.671	0.242	0.242	0.000	0.000	0.000	0.000
305	A	316	PHE	0	0.028	0.015	20.802	0.212	0.212	0.000	0.000	0.000	0.000
306	A	317	ARG	1	0.795	0.857	24.307	-11.622	-11.622	0.000	0.000	0.000	0.000
307	A	318	GLU	-1	-0.945	-0.963	25.045	10.038	10.038	0.000	0.000	0.000	0.000
308	A	319	TYR	0	-0.015	-0.031	22.200	0.425	0.425	0.000	0.000	0.000	0.000
309	A	320	LEU	0	-0.031	-0.015	18.400	0.372	0.372	0.000	0.000	0.000	0.000
310	A	321	ASN	0	-0.035	-0.041	21.134	0.775	0.775	0.000	0.000	0.000	0.000
311	A	322	ASN	0	-0.006	0.007	23.387	0.101	0.101	0.000	0.000	0.000	0.000
312	A	323	GLU	-1	-0.890	-0.947	22.886	11.785	11.785	0.000	0.000	0.000	0.000
313	A	324	LEU	0	-0.022	-0.001	17.881	0.552	0.552	0.000	0.000	0.000	0.000
314	A	325	GLY	0	0.042	0.019	17.076	0.891	0.891	0.000	0.000	0.000	0.000
315	A	326	PRO	0	-0.033	-0.023	16.598	0.887	0.887	0.000	0.000	0.000	0.000
316	A	327	ALA	0	0.003	0.006	17.166	0.399	0.399	0.000	0.000	0.000	0.000
317	A	328	VAL	0	0.020	0.000	12.237	0.574	0.574	0.000	0.000	0.000	0.000
318	A	329	LYS	1	0.913	0.950	12.464	-16.376	-16.376	0.000	0.000	0.000	0.000
319	A	330	ARG	1	0.903	0.954	12.398	-12.947	-12.947	0.000	0.000	0.000	0.000
320	A	331	ILE	0	-0.063	-0.011	13.024	-0.356	-0.356	0.000	0.000	0.000	0.000
321	A	332	ALA	0	-0.015	-0.011	9.552	0.249	0.249	0.000	0.000	0.000	0.000
322	A	333	LEU	0	-0.074	-0.018	7.054	2.019	2.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)