FMO DATABASE

FMODB ID: QVYLY

Calculation Name: 2Q4E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q4E

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SZ83

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	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	343
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5261091.310662
FMO2-HF: Nuclear repulsion	5128782.479879
FMO2-HF: Total energy	-132308.830783
FMO2-MP2: Total energy	-132695.166302

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:6:GLN)

Summations of interaction energy for fragment #1(A:6: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.
-9.219	-4.014	1.981	-3.145	-4.04	-0.025

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.036

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	8	ARG	1	0.846	0.971	3.808	1.934	3.542	-0.006	-0.690	-0.912	0.002
4	A	9	ILE	0	-0.013	0.001	6.061	0.040	0.040	0.000	0.000	0.000	0.000
5	A	10	GLY	0	0.030	0.014	8.359	0.133	0.133	0.000	0.000	0.000	0.000
6	A	11	VAL	0	-0.020	-0.019	12.047	0.008	0.008	0.000	0.000	0.000	0.000
7	A	12	MET	0	0.023	0.021	14.611	0.041	0.041	0.000	0.000	0.000	0.000
8	A	13	GLY	0	0.045	0.010	17.855	0.023	0.023	0.000	0.000	0.000	0.000
9	A	14	CYS	0	-0.094	-0.027	19.441	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.033	0.023	20.759	0.020	0.020	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.774	-0.883	21.052	-0.274	-0.274	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.028	0.017	19.404	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	18	ALA	0	0.022	0.003	17.136	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	19	ARG	1	0.836	0.913	16.492	0.244	0.244	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.863	0.957	17.466	0.327	0.327	0.000	0.000	0.000	0.000
16	A	21	VAL	0	0.022	0.005	12.877	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	22	SER	0	0.046	0.028	12.274	-0.083	-0.083	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.905	0.966	11.521	0.429	0.429	0.000	0.000	0.000	0.000
19	A	24	ALA	0	0.008	0.006	11.790	-0.077	-0.077	0.000	0.000	0.000	0.000
20	A	25	ILE	0	0.013	-0.022	6.853	-0.133	-0.133	0.000	0.000	0.000	0.000
21	A	26	HIS	0	-0.048	-0.015	7.320	-0.289	-0.289	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.034	-0.034	8.146	-0.178	-0.178	0.000	0.000	0.000	0.000
23	A	28	ALA	0	-0.013	0.020	6.853	0.000	0.000	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.003	0.004	5.640	-0.397	-0.397	0.000	0.000	0.000	0.000
25	A	30	ASN	0	-0.010	-0.014	3.402	-2.142	-1.268	0.037	-0.275	-0.635	-0.001
26	A	31	ALA	0	-0.044	-0.029	2.462	-6.625	-4.261	1.933	-2.339	-1.959	-0.027
27	A	32	THR	0	0.057	0.039	3.195	0.538	0.907	0.018	0.162	-0.549	0.001
28	A	33	ILE	0	0.004	0.009	5.132	-0.360	-0.370	-0.001	-0.003	0.015	0.000
29	A	34	SER	0	0.026	0.008	7.246	0.001	0.001	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.052	0.022	9.294	0.018	0.018	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.009	0.009	12.734	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	37	ALA	0	0.004	0.022	15.750	0.027	0.027	0.000	0.000	0.000	0.000
33	A	38	SER	0	-0.010	-0.042	19.355	0.001	0.001	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.952	0.989	22.756	0.177	0.177	0.000	0.000	0.000	0.000
35	A	40	SER	0	0.054	0.020	25.858	0.013	0.013	0.000	0.000	0.000	0.000
36	A	41	LEU	0	0.079	0.028	23.342	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.959	-0.966	24.176	-0.168	-0.168	0.000	0.000	0.000	0.000
38	A	43	LYS	1	0.955	0.970	24.427	0.174	0.174	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.039	0.019	20.254	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.962	0.992	20.498	0.197	0.197	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.005	0.017	22.026	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	47	PHE	0	-0.042	-0.028	17.058	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.037	0.004	17.647	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	49	THR	0	-0.005	-0.001	18.376	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	50	ALA	0	-0.005	-0.006	20.342	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.094	-0.053	16.860	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	52	ASN	0	-0.036	-0.017	14.989	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	53	TYR	0	-0.052	-0.041	14.043	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	54	PRO	0	0.033	0.020	10.465	0.014	0.014	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.873	-0.944	13.572	-0.431	-0.431	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.056	-0.030	10.839	0.012	0.012	0.000	0.000	0.000	0.000
52	A	57	THR	0	-0.063	-0.011	11.330	0.006	0.006	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.969	1.001	13.023	0.312	0.312	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.003	-0.015	15.590	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	60	HIS	0	0.018	0.026	16.328	0.041	0.041	0.000	0.000	0.000	0.000
56	A	61	GLY	0	-0.055	-0.046	20.452	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	62	SER	0	0.026	0.006	22.676	0.011	0.011	0.000	0.000	0.000	0.000
58	A	63	TYR	0	-0.001	-0.006	21.392	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.848	-0.938	21.147	-0.130	-0.130	0.000	0.000	0.000	0.000
60	A	65	SER	0	-0.033	-0.020	20.301	0.004	0.004	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.004	-0.012	14.706	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.013	-0.004	16.813	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.959	-0.978	18.342	-0.095	-0.095	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.858	-0.922	14.322	-0.331	-0.331	0.000	0.000	0.000	0.000
65	A	70	PRO	0	0.010	-0.007	14.897	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-1.029	-1.040	10.736	-0.399	-0.399	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.002	-0.015	9.994	-0.181	-0.181	0.000	0.000	0.000	0.000
68	A	73	ASP	-1	-0.821	-0.915	7.013	-1.270	-1.270	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.023	-0.016	9.115	0.136	0.136	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.008	-0.010	10.717	0.001	0.001	0.000	0.000	0.000	0.000
71	A	76	TYR	0	-0.051	-0.056	12.730	0.000	0.000	0.000	0.000	0.000	0.000
72	A	77	VAL	0	0.015	-0.010	14.245	0.025	0.025	0.000	0.000	0.000	0.000
73	A	78	PRO	0	-0.034	-0.029	17.133	0.028	0.028	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.041	-0.009	20.021	0.019	0.019	0.000	0.000	0.000	0.000
75	A	80	PRO	0	0.020	0.009	23.162	0.001	0.001	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.014	-0.022	26.177	0.001	0.001	0.000	0.000	0.000	0.000
77	A	82	SER	0	-0.006	-0.004	27.560	0.000	0.000	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.059	-0.013	25.572	0.006	0.006	0.000	0.000	0.000	0.000
79	A	84	HIS	1	0.821	0.887	23.494	0.170	0.170	0.000	0.000	0.000	0.000
80	A	85	VAL	0	0.047	0.019	24.799	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.880	-0.936	26.794	-0.094	-0.094	0.000	0.000	0.000	0.000
82	A	87	TRP	0	-0.010	-0.037	22.385	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.001	0.009	20.951	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	89	ILE	0	0.012	-0.001	21.178	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	90	LYS	1	0.916	0.968	22.817	0.108	0.108	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.004	-0.008	17.700	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.029	0.011	17.953	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.963	-0.970	19.030	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	94	LYS	1	0.863	0.944	18.508	0.096	0.096	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.011	0.004	16.214	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.779	0.915	13.466	0.265	0.265	0.000	0.000	0.000	0.000
92	A	97	HIS	0	0.069	0.068	9.988	0.030	0.030	0.000	0.000	0.000	0.000
93	A	98	ILE	0	0.008	0.007	13.248	-0.095	-0.095	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.035	0.006	12.132	0.027	0.027	0.000	0.000	0.000	0.000
95	A	100	LEU	0	-0.029	-0.032	14.951	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.778	-0.853	18.668	-0.305	-0.305	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.831	0.924	20.500	0.237	0.237	0.000	0.000	0.000	0.000
98	A	103	PRO	0	0.036	-0.001	23.806	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	104	VAL	0	0.003	0.010	22.516	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.023	0.009	24.883	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	106	MET	0	0.011	0.011	27.961	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	107	ASN	0	0.031	0.015	30.969	0.007	0.007	0.000	0.000	0.000	0.000
103	A	108	VAL	0	0.029	0.016	30.090	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	109	THR	0	0.004	0.010	30.226	0.004	0.004	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.902	-0.972	29.488	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	111	PHE	0	-0.026	-0.017	22.597	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.749	-0.884	25.943	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	113	LYS	1	0.968	0.991	26.887	0.038	0.038	0.000	0.000	0.000	0.000
109	A	114	ILE	0	-0.039	-0.017	22.019	0.000	0.000	0.000	0.000	0.000	0.000
110	A	115	VAL	0	-0.058	-0.017	22.577	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	116	ASP	-1	-0.834	-0.916	22.826	0.026	0.026	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.044	-0.008	23.737	0.016	0.016	0.000	0.000	0.000	0.000
113	A	118	CYS	0	-0.057	-0.043	18.962	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.904	-0.942	19.499	0.074	0.074	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.065	-0.029	21.479	0.031	0.031	0.000	0.000	0.000	0.000
116	A	121	ASN	0	-0.074	-0.041	18.965	0.028	0.028	0.000	0.000	0.000	0.000
117	A	122	GLY	0	-0.029	-0.002	17.783	0.012	0.012	0.000	0.000	0.000	0.000
118	A	123	VAL	0	-0.040	-0.031	14.506	0.023	0.023	0.000	0.000	0.000	0.000
119	A	124	GLN	0	-0.061	-0.045	12.462	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	125	ILE	0	0.020	0.007	14.290	-0.087	-0.087	0.000	0.000	0.000	0.000
121	A	126	MET	0	-0.087	-0.051	13.455	0.054	0.054	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.756	-0.840	16.888	-0.226	-0.226	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.116	0.034	17.717	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	129	THR	0	-0.105	-0.058	18.799	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	130	MET	0	0.018	0.001	17.493	0.000	0.000	0.000	0.000	0.000	0.000
126	A	131	TRP	0	0.066	0.024	19.073	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	132	VAL	0	-0.015	0.010	19.808	0.008	0.008	0.000	0.000	0.000	0.000
128	A	133	HIS	1	0.879	0.937	15.895	0.331	0.331	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.004	0.017	18.028	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.097	0.034	18.735	0.031	0.031	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.862	0.921	21.192	0.198	0.198	0.000	0.000	0.000	0.000
132	A	137	THR	0	-0.070	-0.043	22.654	0.022	0.022	0.000	0.000	0.000	0.000
133	A	138	ALA	0	-0.029	-0.006	22.379	0.017	0.017	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.071	0.046	24.419	0.018	0.018	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.029	-0.049	27.521	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.989	1.003	22.944	0.051	0.051	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.901	-0.959	25.763	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	143	PHE	0	-0.047	-0.004	29.957	0.007	0.007	0.000	0.000	0.000	0.000
139	A	144	LEU	0	-0.025	-0.019	32.203	0.002	0.002	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.028	-0.022	31.212	0.007	0.007	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.781	-0.862	33.666	0.005	0.005	0.000	0.000	0.000	0.000
142	A	147	SER	0	0.002	-0.004	36.439	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.950	-0.994	39.552	0.002	0.002	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.923	0.938	35.728	0.022	0.022	0.000	0.000	0.000	0.000
145	A	150	PHE	0	0.038	0.082	37.267	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	151	GLY	0	-0.056	-0.025	39.429	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	GLN	0	-0.026	-0.022	39.547	0.004	0.004	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.036	0.021	36.297	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.883	0.948	39.886	0.016	0.016	0.000	0.000	0.000	0.000
150	A	155	THR	0	0.033	0.002	41.138	0.000	0.000	0.000	0.000	0.000	0.000
151	A	156	VAL	0	0.005	-0.008	34.946	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	GLN	0	0.017	0.018	38.252	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.027	0.011	33.149	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	159	CYS	0	-0.048	0.004	35.175	0.002	0.002	0.000	0.000	0.000	0.000
155	A	160	PHE	0	0.024	-0.012	29.106	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	161	SER	0	-0.045	-0.032	34.099	0.007	0.007	0.000	0.000	0.000	0.000
157	A	162	PHE	0	-0.035	0.038	31.021	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.019	-0.009	34.853	0.005	0.005	0.000	0.000	0.000	0.000
159	A	164	GLY	0	-0.033	-0.028	36.152	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.848	-0.903	36.784	-0.120	-0.120	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.907	-0.984	39.139	-0.088	-0.088	0.000	0.000	0.000	0.000
162	A	167	ASP	-1	-0.884	-0.927	35.741	-0.127	-0.127	0.000	0.000	0.000	0.000
163	A	168	PHE	0	-0.020	-0.002	31.981	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.033	-0.024	36.134	0.001	0.001	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.907	0.977	38.781	0.097	0.097	0.000	0.000	0.000	0.000
166	A	171	ASN	0	-0.071	-0.083	35.947	0.007	0.007	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.781	-0.861	30.935	-0.159	-0.159	0.000	0.000	0.000	0.000
168	A	173	ILE	0	0.036	-0.023	27.434	0.008	0.008	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.860	0.927	28.403	0.169	0.169	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.038	0.020	32.448	0.007	0.007	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.816	0.920	34.239	0.116	0.116	0.000	0.000	0.000	0.000
172	A	177	PRO	0	0.045	0.021	34.874	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	178	GLY	0	0.000	0.002	35.446	0.001	0.001	0.000	0.000	0.000	0.000
174	A	179	LEU	0	-0.096	-0.037	30.742	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.771	-0.878	28.196	-0.160	-0.160	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.014	0.007	31.092	0.002	0.002	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.040	-0.017	30.692	0.006	0.006	0.000	0.000	0.000	0.000
178	A	183	GLY	0	0.026	0.020	33.821	0.004	0.004	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.013	0.003	32.872	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	185	LEU	0	-0.001	0.013	33.222	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.007	-0.022	30.810	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	187	ASP	-1	-0.898	-0.964	27.777	-0.175	-0.175	0.000	0.000	0.000	0.000
183	A	188	ALA	0	-0.012	-0.013	28.597	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	189	GLY	0	0.016	-0.021	30.996	0.001	0.001	0.000	0.000	0.000	0.000
185	A	190	TRP	0	0.018	0.015	24.352	0.007	0.007	0.000	0.000	0.000	0.000
186	A	191	TYR	0	0.031	0.023	23.784	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.044	0.018	28.460	0.004	0.004	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.002	-0.011	30.938	0.007	0.007	0.000	0.000	0.000	0.000
189	A	194	ARG	1	0.837	0.917	22.434	0.142	0.142	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.011	0.001	28.628	0.007	0.007	0.000	0.000	0.000	0.000
191	A	196	THR	0	-0.004	-0.003	29.973	0.011	0.011	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.042	-0.012	28.993	0.011	0.011	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.025	-0.011	25.668	0.008	0.008	0.000	0.000	0.000	0.000
194	A	199	ALA	0	-0.012	-0.012	29.083	0.007	0.007	0.000	0.000	0.000	0.000
195	A	200	ASN	0	-0.049	-0.037	32.493	0.011	0.011	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.020	0.022	29.383	0.002	0.002	0.000	0.000	0.000	0.000
197	A	202	PHE	0	-0.032	-0.014	25.247	0.001	0.001	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.944	-0.975	29.563	0.016	0.016	0.000	0.000	0.000	0.000
199	A	204	LEU	0	-0.009	-0.015	31.570	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	205	PRO	0	0.009	-0.006	34.279	0.005	0.005	0.000	0.000	0.000	0.000
201	A	206	LYS	1	0.948	0.989	37.666	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	207	THR	0	-0.043	-0.023	40.982	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	VAL	0	0.003	-0.009	37.902	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	209	THR	0	0.005	0.013	41.269	0.002	0.002	0.000	0.000	0.000	0.000
205	A	210	ALA	0	0.032	0.033	42.081	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	211	PHE	0	-0.055	-0.009	42.043	0.003	0.003	0.000	0.000	0.000	0.000
207	A	212	PRO	0	0.020	-0.009	45.523	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	213	GLY	0	-0.024	-0.004	47.362	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.016	0.002	43.158	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.013	0.004	43.114	0.002	0.002	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.051	0.012	41.822	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	217	ASN	0	-0.002	0.015	39.537	0.006	0.006	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.863	-0.940	43.421	-0.060	-0.060	0.000	0.000	0.000	0.000
214	A	219	ALA	0	-0.092	-0.040	41.363	0.003	0.003	0.000	0.000	0.000	0.000
215	A	220	GLY	0	0.029	0.005	42.464	0.001	0.001	0.000	0.000	0.000	0.000
216	A	221	VAL	0	-0.061	-0.027	36.610	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	ILE	0	-0.003	-0.004	37.720	0.001	0.001	0.000	0.000	0.000	0.000
218	A	223	LEU	0	-0.017	-0.005	37.752	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	224	SER	0	-0.016	-0.017	38.952	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	225	CYS	0	0.019	0.021	38.503	0.005	0.005	0.000	0.000	0.000	0.000
221	A	226	GLY	0	0.055	0.013	39.149	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.015	-0.001	39.400	0.003	0.003	0.000	0.000	0.000	0.000
223	A	228	SER	0	-0.006	-0.004	40.354	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.013	-0.019	36.277	0.002	0.002	0.000	0.000	0.000	0.000
225	A	230	SER	0	0.007	0.019	40.183	0.000	0.000	0.000	0.000	0.000	0.000
226	A	231	TRP	0	-0.056	-0.012	35.485	0.000	0.000	0.000	0.000	0.000	0.000
227	A	232	GLU	-1	-0.916	-0.986	41.455	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	233	ASP	-1	-0.834	-0.901	42.018	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	234	GLY	0	-0.025	-0.018	45.317	0.001	0.001	0.000	0.000	0.000	0.000
230	A	235	ARG	1	0.822	0.917	37.163	0.002	0.002	0.000	0.000	0.000	0.000
231	A	236	THR	0	0.019	-0.004	42.068	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	ALA	0	0.020	0.016	37.893	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	THR	0	-0.027	-0.003	39.003	0.002	0.002	0.000	0.000	0.000	0.000
234	A	239	ILE	0	-0.003	0.018	34.712	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	240	TYR	0	0.003	-0.028	36.332	0.005	0.005	0.000	0.000	0.000	0.000
236	A	241	CYS	0	-0.038	0.007	34.550	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	242	SER	0	0.044	-0.007	35.963	0.006	0.006	0.000	0.000	0.000	0.000
238	A	243	PHE	0	-0.005	0.024	32.314	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	244	LEU	0	0.007	-0.003	36.939	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	245	ALA	0	0.006	0.015	38.839	0.004	0.004	0.000	0.000	0.000	0.000
241	A	246	ASN	0	0.017	0.005	37.880	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.027	0.014	31.085	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	THR	0	-0.015	-0.011	34.582	0.005	0.005	0.000	0.000	0.000	0.000
244	A	249	MET	0	-0.070	-0.022	29.025	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-0.810	-0.925	32.796	-0.088	-0.088	0.000	0.000	0.000	0.000
246	A	251	ILE	0	-0.043	-0.006	29.694	0.002	0.002	0.000	0.000	0.000	0.000
247	A	252	THR	0	-0.069	-0.039	34.295	0.003	0.003	0.000	0.000	0.000	0.000
248	A	253	ALA	0	0.064	0.052	35.739	0.003	0.003	0.000	0.000	0.000	0.000
249	A	254	ILE	0	0.001	-0.008	37.746	0.000	0.000	0.000	0.000	0.000	0.000
250	A	255	GLY	0	0.051	0.032	40.622	0.003	0.003	0.000	0.000	0.000	0.000
251	A	256	THR	0	-0.098	-0.061	41.362	0.001	0.001	0.000	0.000	0.000	0.000
252	A	257	LYS	1	0.872	0.937	42.656	0.005	0.005	0.000	0.000	0.000	0.000
253	A	258	GLY	0	0.071	0.039	40.507	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	259	THR	0	-0.106	-0.047	40.160	0.001	0.001	0.000	0.000	0.000	0.000
255	A	260	LEU	0	0.007	0.011	32.356	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	261	ARG	1	0.950	0.968	35.820	0.071	0.071	0.000	0.000	0.000	0.000
257	A	262	VAL	0	0.002	0.013	29.660	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	HIS	0	0.072	0.042	33.094	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	ASP	-1	-0.790	-0.878	28.600	-0.162	-0.162	0.000	0.000	0.000	0.000
260	A	265	PHE	0	-0.008	-0.038	27.182	0.004	0.004	0.000	0.000	0.000	0.000
261	A	266	ILE	0	-0.048	-0.007	25.325	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	267	ILE	0	-0.030	-0.048	22.715	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	268	PRO	0	-0.013	0.000	23.047	0.016	0.016	0.000	0.000	0.000	0.000
264	A	269	TYR	0	0.054	0.028	26.199	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	270	LYS	1	0.908	0.952	25.830	0.194	0.194	0.000	0.000	0.000	0.000
266	A	271	GLU	-1	-0.896	-0.946	19.514	-0.425	-0.425	0.000	0.000	0.000	0.000
267	A	272	THR	0	0.020	0.012	21.029	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	273	GLU	-1	-0.922	-0.961	22.824	-0.179	-0.179	0.000	0.000	0.000	0.000
269	A	274	ALA	0	0.013	0.005	24.703	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	275	SER	0	-0.016	-0.036	26.626	0.005	0.005	0.000	0.000	0.000	0.000
271	A	276	PHE	0	-0.024	-0.005	28.784	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	277	THR	0	-0.022	-0.017	32.444	0.003	0.003	0.000	0.000	0.000	0.000
273	A	278	THR	0	-0.086	-0.045	35.281	0.003	0.003	0.000	0.000	0.000	0.000
274	A	279	SER	0	-0.008	0.016	37.667	0.001	0.001	0.000	0.000	0.000	0.000
275	A	280	THR	0	0.017	-0.039	40.769	0.000	0.000	0.000	0.000	0.000	0.000
276	A	281	LYS	1	0.886	0.958	43.164	0.020	0.020	0.000	0.000	0.000	0.000
277	A	282	ALA	0	0.012	0.024	45.733	0.000	0.000	0.000	0.000	0.000	0.000
278	A	283	TRP	0	0.022	0.007	47.592	0.001	0.001	0.000	0.000	0.000	0.000
279	A	284	PHE	0	0.021	0.018	51.258	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	285	ASN	0	-0.024	-0.015	54.171	0.002	0.002	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.894	-0.962	56.869	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	287	LEU	0	0.003	0.013	60.306	0.000	0.000	0.000	0.000	0.000	0.000
283	A	288	VAL	0	-0.035	-0.027	56.523	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	289	THR	0	0.000	0.005	58.043	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	290	ALA	0	-0.030	-0.026	54.108	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	291	TRP	0	0.019	0.014	46.328	0.002	0.002	0.000	0.000	0.000	0.000
287	A	292	VAL	0	-0.054	-0.018	50.762	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	293	SER	0	-0.024	-0.028	46.811	0.001	0.001	0.000	0.000	0.000	0.000
289	A	294	PRO	0	-0.033	-0.001	45.448	0.001	0.001	0.000	0.000	0.000	0.000
290	A	295	PRO	0	-0.008	-0.031	40.851	0.000	0.000	0.000	0.000	0.000	0.000
291	A	296	SER	0	-0.007	0.015	38.307	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	297	GLU	-1	-0.767	-0.898	35.484	-0.083	-0.083	0.000	0.000	0.000	0.000
293	A	298	HIS	0	-0.009	0.019	32.032	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	299	THR	0	0.008	-0.013	28.715	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	300	VAL	0	-0.036	0.017	23.886	0.010	0.010	0.000	0.000	0.000	0.000
296	A	301	LYS	1	0.923	0.954	23.406	0.167	0.167	0.000	0.000	0.000	0.000
297	A	302	THR	0	-0.023	-0.028	19.782	0.014	0.014	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.958	-0.967	16.460	-0.486	-0.486	0.000	0.000	0.000	0.000
299	A	304	LEU	0	0.007	0.009	11.609	-0.037	-0.037	0.000	0.000	0.000	0.000
300	A	305	PRO	0	0.091	0.047	14.950	0.042	0.042	0.000	0.000	0.000	0.000
301	A	306	GLN	0	0.072	0.044	15.546	-0.023	-0.023	0.000	0.000	0.000	0.000
302	A	307	GLU	-1	-0.857	-0.945	15.200	-0.458	-0.458	0.000	0.000	0.000	0.000
303	A	308	ALA	0	0.025	0.010	11.955	-0.079	-0.079	0.000	0.000	0.000	0.000
304	A	309	CYS	0	-0.129	-0.077	11.211	-0.129	-0.129	0.000	0.000	0.000	0.000
305	A	310	MET	0	-0.057	-0.012	12.851	0.040	0.040	0.000	0.000	0.000	0.000
306	A	311	VAL	0	0.027	0.017	7.627	0.024	0.024	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.921	0.965	7.799	0.508	0.508	0.000	0.000	0.000	0.000
308	A	313	GLU	-1	-0.922	-0.959	8.880	-0.093	-0.093	0.000	0.000	0.000	0.000
309	A	314	PHE	0	-0.045	-0.020	8.822	0.154	0.154	0.000	0.000	0.000	0.000
310	A	315	ALA	0	-0.004	0.005	5.456	0.022	0.022	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.826	0.919	7.203	0.425	0.425	0.000	0.000	0.000	0.000
312	A	317	LEU	0	0.007	-0.014	6.277	0.030	0.030	0.000	0.000	0.000	0.000
313	A	318	VAL	0	0.043	0.041	8.802	-0.103	-0.103	0.000	0.000	0.000	0.000
314	A	331	TYR	0	0.035	0.008	19.849	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	332	TRP	0	0.050	0.023	16.169	-0.041	-0.041	0.000	0.000	0.000	0.000
316	A	333	PRO	0	0.114	0.060	18.673	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	334	SER	0	0.027	0.009	21.439	0.002	0.002	0.000	0.000	0.000	0.000
318	A	335	ILE	0	-0.023	-0.035	22.374	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	336	SER	0	0.000	-0.015	22.154	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	337	ARG	1	0.931	0.953	24.455	0.012	0.012	0.000	0.000	0.000	0.000
321	A	338	LYS	1	0.837	0.940	27.220	0.005	0.005	0.000	0.000	0.000	0.000
322	A	339	THR	0	0.000	0.003	26.396	0.002	0.002	0.000	0.000	0.000	0.000
323	A	340	GLN	0	0.002	-0.015	27.785	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	341	LEU	0	-0.019	-0.006	29.639	0.003	0.003	0.000	0.000	0.000	0.000
325	A	342	VAL	0	0.001	0.001	32.454	0.002	0.002	0.000	0.000	0.000	0.000
326	A	343	VAL	0	-0.004	-0.005	30.295	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	344	ASP	-1	-0.788	-0.908	33.486	-0.062	-0.062	0.000	0.000	0.000	0.000
328	A	345	ALA	0	0.016	0.021	35.812	0.003	0.003	0.000	0.000	0.000	0.000
329	A	346	VAL	0	-0.005	-0.014	36.152	0.002	0.002	0.000	0.000	0.000	0.000
330	A	347	LYS	1	0.966	0.974	36.335	0.068	0.068	0.000	0.000	0.000	0.000
331	A	348	GLU	-1	-0.957	-0.978	38.948	-0.028	-0.028	0.000	0.000	0.000	0.000
332	A	349	SER	0	0.000	-0.018	41.302	0.001	0.001	0.000	0.000	0.000	0.000
333	A	350	VAL	0	-0.039	-0.013	41.110	0.001	0.001	0.000	0.000	0.000	0.000
334	A	351	ASP	-1	-0.876	-0.940	42.937	-0.050	-0.050	0.000	0.000	0.000	0.000
335	A	352	LYS	1	0.749	0.895	44.536	0.037	0.037	0.000	0.000	0.000	0.000
336	A	353	ASN	0	0.013	-0.011	46.765	0.001	0.001	0.000	0.000	0.000	0.000
337	A	354	TYR	0	0.028	0.020	44.859	0.002	0.002	0.000	0.000	0.000	0.000
338	A	355	GLN	0	-0.021	0.007	47.003	0.001	0.001	0.000	0.000	0.000	0.000
339	A	356	GLN	0	0.008	0.036	45.220	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	357	ILE	0	0.003	-0.013	39.950	0.003	0.003	0.000	0.000	0.000	0.000
341	A	358	SER	0	-0.053	-0.039	41.023	0.000	0.000	0.000	0.000	0.000	0.000
342	A	359	LEU	0	-0.024	-0.018	35.758	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	360	SER	0	-0.029	-0.010	38.156	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)