FMO DATABASE

FMODB ID: 4J9YN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5261823.962172
FMO2-HF: Nuclear repulsion	5129509.921725
FMO2-HF: Total energy	-132314.040446
FMO2-MP2: Total energy	-132699.728252

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.
-6.076	-4.229	9.685	-4.608	-6.924	-0.044

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 : -0.036 / q_NPA : -0.013

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	0.817	0.881	3.875	1.177	2.767	-0.005	-0.727	-0.857	0.003
4	A	9	ILE	0	-0.015	-0.004	5.854	1.133	1.133	0.000	0.000	0.000	0.000
5	A	10	GLY	0	0.017	0.010	8.144	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	11	VAL	0	-0.018	-0.020	11.526	0.105	0.105	0.000	0.000	0.000	0.000
7	A	12	MET	0	0.018	0.015	14.290	0.060	0.060	0.000	0.000	0.000	0.000
8	A	13	GLY	0	0.033	-0.005	17.683	0.066	0.066	0.000	0.000	0.000	0.000
9	A	14	CYS	0	-0.077	-0.013	19.011	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.024	0.020	20.488	0.034	0.034	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.790	-0.877	20.636	-0.235	-0.235	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.046	0.018	19.599	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	18	ALA	0	0.036	0.012	16.601	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	19	ARG	1	0.832	0.913	16.040	0.172	0.172	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.796	0.887	16.592	0.120	0.120	0.000	0.000	0.000	0.000
16	A	21	VAL	0	0.024	0.002	12.990	0.000	0.000	0.000	0.000	0.000	0.000
17	A	22	SER	0	0.003	-0.001	12.160	-0.127	-0.127	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.829	0.885	11.383	0.086	0.086	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.022	-0.015	11.891	0.039	0.039	0.000	0.000	0.000	0.000
20	A	25	ILE	0	-0.001	-0.015	6.785	0.048	0.048	0.000	0.000	0.000	0.000
21	A	26	HIS	0	-0.029	-0.001	6.961	-0.258	-0.258	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.018	-0.016	8.350	0.153	0.153	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.016	0.028	6.677	0.225	0.225	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.016	-0.005	5.269	-0.303	-0.303	0.000	0.000	0.000	0.000
25	A	30	ASN	0	-0.023	-0.031	2.902	-0.235	1.137	0.200	-0.412	-1.161	-0.001
26	A	31	ALA	0	-0.012	0.000	2.100	-6.935	-8.042	8.804	-4.286	-3.410	-0.044
27	A	32	THR	0	0.037	0.015	2.318	1.787	1.769	0.687	0.832	-1.501	-0.002
28	A	33	ILE	0	0.010	0.017	4.225	0.044	0.054	-0.001	-0.015	0.005	0.000
29	A	34	SER	0	0.025	0.016	6.266	0.024	0.024	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.036	0.018	8.641	0.225	0.225	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.031	-0.004	12.261	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	37	ALA	0	0.046	0.030	15.259	0.041	0.041	0.000	0.000	0.000	0.000
33	A	38	SER	0	-0.033	-0.032	18.827	0.025	0.025	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.969	0.989	22.344	0.208	0.208	0.000	0.000	0.000	0.000
35	A	40	SER	0	-0.010	-0.036	25.162	0.016	0.016	0.000	0.000	0.000	0.000
36	A	41	LEU	0	0.081	0.029	22.699	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.799	-0.852	23.221	-0.262	-0.262	0.000	0.000	0.000	0.000
38	A	43	LYS	1	0.884	0.925	24.211	0.226	0.226	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.056	0.029	19.420	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.950	0.983	19.516	0.337	0.337	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.001	0.014	20.908	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	47	PHE	0	0.024	0.001	16.928	0.011	0.011	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.041	0.016	16.500	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	49	THR	0	-0.036	-0.024	17.119	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	50	ALA	0	-0.029	-0.017	19.546	0.008	0.008	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.086	-0.050	15.774	0.039	0.039	0.000	0.000	0.000	0.000
47	A	52	ASN	0	-0.060	-0.029	14.614	0.004	0.004	0.000	0.000	0.000	0.000
48	A	53	TYR	0	-0.016	-0.029	12.693	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	54	PRO	0	0.032	0.019	9.135	0.071	0.071	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.898	-0.948	12.403	-0.617	-0.617	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.045	-0.022	10.083	0.033	0.033	0.000	0.000	0.000	0.000
52	A	57	THR	0	-0.091	-0.037	10.308	-0.053	-0.053	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.793	0.873	12.152	1.004	1.004	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.020	-0.016	14.629	0.009	0.009	0.000	0.000	0.000	0.000
55	A	60	HIS	0	-0.004	0.017	16.014	0.118	0.118	0.000	0.000	0.000	0.000
56	A	61	GLY	0	-0.046	-0.049	19.873	0.016	0.016	0.000	0.000	0.000	0.000
57	A	62	SER	0	-0.013	-0.003	22.355	0.025	0.025	0.000	0.000	0.000	0.000
58	A	63	TYR	0	0.015	0.002	20.936	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.740	-0.878	20.616	-0.252	-0.252	0.000	0.000	0.000	0.000
60	A	65	SER	0	-0.059	-0.037	20.586	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.026	-0.015	13.881	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.032	-0.013	16.508	-0.067	-0.067	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.854	-0.921	18.284	-0.237	-0.237	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.793	-0.871	14.685	-0.835	-0.835	0.000	0.000	0.000	0.000
65	A	70	PRO	0	0.021	0.012	15.013	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.855	-0.911	10.761	-0.982	-0.982	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.043	-0.010	9.694	-0.422	-0.422	0.000	0.000	0.000	0.000
68	A	73	ASP	-1	-0.743	-0.844	5.776	-2.462	-2.462	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.010	-0.009	9.123	0.361	0.361	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.002	0.005	11.026	-0.214	-0.214	0.000	0.000	0.000	0.000
71	A	76	TYR	0	-0.036	-0.036	12.666	0.099	0.099	0.000	0.000	0.000	0.000
72	A	77	VAL	0	0.020	-0.004	14.205	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	78	PRO	0	-0.039	-0.030	17.243	0.058	0.058	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.040	0.000	20.034	0.024	0.024	0.000	0.000	0.000	0.000
75	A	80	PRO	0	0.011	0.006	23.210	0.012	0.012	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.006	-0.039	26.379	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	82	SER	0	-0.044	-0.038	27.560	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.027	-0.009	25.951	0.001	0.001	0.000	0.000	0.000	0.000
79	A	84	HIS	1	0.793	0.893	23.800	0.124	0.124	0.000	0.000	0.000	0.000
80	A	85	VAL	0	0.031	0.012	24.616	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.841	-0.903	26.984	-0.146	-0.146	0.000	0.000	0.000	0.000
82	A	87	TRP	0	-0.040	-0.057	22.287	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.001	0.007	20.807	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	89	ILE	0	0.000	0.001	21.382	0.004	0.004	0.000	0.000	0.000	0.000
85	A	90	LYS	1	0.854	0.926	22.506	0.171	0.171	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.022	-0.017	17.771	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.019	0.009	17.989	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.936	-0.971	18.973	-0.076	-0.076	0.000	0.000	0.000	0.000
89	A	94	LYS	1	0.785	0.885	18.205	0.212	0.212	0.000	0.000	0.000	0.000
90	A	95	GLY	0	-0.007	0.007	15.776	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.776	0.893	13.024	0.568	0.568	0.000	0.000	0.000	0.000
92	A	97	HIS	0	0.044	0.036	9.504	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	98	ILE	0	0.004	-0.008	13.441	-0.164	-0.164	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.033	-0.016	11.773	0.085	0.085	0.000	0.000	0.000	0.000
95	A	100	LEU	0	-0.005	-0.003	15.025	-0.055	-0.055	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.803	-0.896	18.718	-0.169	-0.169	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.797	0.922	20.664	0.104	0.104	0.000	0.000	0.000	0.000
98	A	103	PRO	0	-0.010	-0.004	23.732	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	104	VAL	0	0.032	0.001	22.303	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.036	-0.009	24.776	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	106	MET	0	-0.005	-0.005	27.872	0.002	0.002	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.024	-0.004	31.139	0.011	0.011	0.000	0.000	0.000	0.000
103	A	108	VAL	0	0.000	-0.023	30.170	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	109	THR	0	0.014	-0.006	30.671	0.005	0.005	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.884	-0.922	29.549	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	111	PHE	0	0.012	-0.015	22.561	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.749	-0.842	26.398	0.051	0.051	0.000	0.000	0.000	0.000
108	A	113	LYS	1	0.943	0.965	27.536	0.020	0.020	0.000	0.000	0.000	0.000
109	A	114	ILE	0	-0.024	-0.002	22.304	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	115	VAL	0	-0.021	-0.004	23.065	0.003	0.003	0.000	0.000	0.000	0.000
111	A	116	ASP	-1	-0.868	-0.932	23.386	0.074	0.074	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.004	-0.004	23.551	0.012	0.012	0.000	0.000	0.000	0.000
113	A	118	CYS	0	-0.069	-0.037	19.279	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.945	-0.974	19.625	0.202	0.202	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.050	-0.025	21.597	0.025	0.025	0.000	0.000	0.000	0.000
116	A	121	ASN	0	-0.068	-0.038	18.889	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	122	GLY	0	-0.029	0.003	17.724	0.009	0.009	0.000	0.000	0.000	0.000
118	A	123	VAL	0	-0.048	-0.019	14.282	0.081	0.081	0.000	0.000	0.000	0.000
119	A	124	GLN	0	-0.030	-0.027	13.388	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	125	ILE	0	0.026	0.008	15.402	-0.102	-0.102	0.000	0.000	0.000	0.000
121	A	126	MET	0	-0.041	-0.006	13.310	0.102	0.102	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.717	-0.786	17.361	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.041	0.015	17.439	0.011	0.011	0.000	0.000	0.000	0.000
124	A	129	THR	0	-0.046	-0.040	18.521	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	130	MET	0	0.019	0.006	17.493	0.038	0.038	0.000	0.000	0.000	0.000
126	A	131	TRP	0	0.060	0.029	18.813	0.033	0.033	0.000	0.000	0.000	0.000
127	A	132	VAL	0	-0.028	-0.010	19.767	0.020	0.020	0.000	0.000	0.000	0.000
128	A	133	HIS	1	0.843	0.921	15.776	-0.080	-0.080	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.019	-0.012	17.347	0.034	0.034	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.073	0.026	18.160	0.010	0.010	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.794	0.860	20.670	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	137	THR	0	-0.032	-0.023	22.230	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	138	ALA	0	0.011	0.019	22.348	0.012	0.012	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.014	-0.009	24.229	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.010	0.022	27.134	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.831	0.895	24.176	-0.241	-0.241	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.789	-0.882	25.623	0.232	0.232	0.000	0.000	0.000	0.000
138	A	143	PHE	0	-0.036	-0.014	29.799	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	144	LEU	0	-0.017	-0.015	31.324	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.024	-0.008	31.100	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.784	-0.853	33.644	0.130	0.130	0.000	0.000	0.000	0.000
142	A	147	SER	0	0.029	0.005	36.164	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-1.006	-1.003	39.401	0.095	0.095	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.857	0.878	35.291	-0.128	-0.128	0.000	0.000	0.000	0.000
145	A	150	PHE	0	0.013	0.039	37.345	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	151	GLY	0	-0.034	-0.026	39.356	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	152	GLN	0	-0.019	-0.015	39.528	0.007	0.007	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.039	0.022	36.257	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.842	0.919	39.863	-0.068	-0.068	0.000	0.000	0.000	0.000
150	A	155	THR	0	0.013	-0.004	40.872	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	156	VAL	0	0.032	0.013	34.532	0.004	0.004	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.037	-0.012	38.002	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.023	-0.030	32.908	0.002	0.002	0.000	0.000	0.000	0.000
154	A	159	CYS	0	-0.077	-0.036	34.503	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	160	PHE	0	0.054	0.012	28.479	0.001	0.001	0.000	0.000	0.000	0.000
156	A	161	SER	0	-0.045	-0.014	33.420	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	162	PHE	0	-0.024	-0.013	31.001	0.000	0.000	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.016	0.010	34.894	0.000	0.000	0.000	0.000	0.000	0.000
159	A	164	GLY	0	0.002	-0.005	36.120	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.824	-0.913	36.411	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.853	-0.930	38.975	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	167	ASP	-1	-0.884	-0.927	35.181	-0.102	-0.102	0.000	0.000	0.000	0.000
163	A	168	PHE	0	-0.030	-0.015	31.779	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.030	-0.027	35.709	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.848	0.933	38.721	0.067	0.067	0.000	0.000	0.000	0.000
166	A	171	ASN	0	-0.049	-0.051	35.739	0.001	0.001	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.803	-0.876	30.992	-0.123	-0.123	0.000	0.000	0.000	0.000
168	A	173	ILE	0	0.031	0.001	27.240	0.007	0.007	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.800	0.875	27.752	0.110	0.110	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.010	0.011	32.153	0.010	0.010	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.816	0.907	34.490	0.094	0.094	0.000	0.000	0.000	0.000
172	A	177	PRO	0	0.037	0.009	34.836	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	178	GLY	0	0.011	0.003	35.359	0.002	0.002	0.000	0.000	0.000	0.000
174	A	179	LEU	0	-0.084	-0.013	30.531	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.711	-0.846	28.211	-0.126	-0.126	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.019	0.015	31.315	0.007	0.007	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.003	0.004	30.706	0.007	0.007	0.000	0.000	0.000	0.000
178	A	183	GLY	0	0.015	0.020	33.598	0.007	0.007	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.003	-0.005	32.717	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	185	LEU	0	0.005	-0.005	33.220	0.003	0.003	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.019	-0.003	30.833	0.006	0.006	0.000	0.000	0.000	0.000
182	A	187	ASP	-1	-0.848	-0.917	27.527	-0.086	-0.086	0.000	0.000	0.000	0.000
183	A	188	ALA	0	-0.013	-0.019	28.123	0.000	0.000	0.000	0.000	0.000	0.000
184	A	189	GLY	0	0.027	-0.008	30.631	0.009	0.009	0.000	0.000	0.000	0.000
185	A	190	TRP	0	0.030	0.018	23.767	0.009	0.009	0.000	0.000	0.000	0.000
186	A	191	TYR	0	0.000	-0.003	23.242	0.011	0.011	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.055	0.033	28.092	0.013	0.013	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.004	0.012	30.729	0.011	0.011	0.000	0.000	0.000	0.000
189	A	194	ARG	1	0.806	0.880	22.214	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	195	ALA	0	-0.028	-0.014	28.228	0.017	0.017	0.000	0.000	0.000	0.000
191	A	196	THR	0	-0.014	-0.013	29.703	0.010	0.010	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.013	-0.004	29.343	0.007	0.007	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.040	-0.018	25.386	0.011	0.011	0.000	0.000	0.000	0.000
194	A	199	ALA	0	-0.007	-0.015	29.070	0.011	0.011	0.000	0.000	0.000	0.000
195	A	200	ASN	0	-0.004	0.004	32.408	0.002	0.002	0.000	0.000	0.000	0.000
196	A	201	ASN	0	-0.023	-0.014	30.330	0.015	0.015	0.000	0.000	0.000	0.000
197	A	202	PHE	0	-0.003	-0.007	25.120	0.012	0.012	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.805	-0.877	29.886	0.121	0.121	0.000	0.000	0.000	0.000
199	A	204	LEU	0	-0.004	-0.012	32.356	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	205	PRO	0	-0.020	0.011	34.902	0.002	0.002	0.000	0.000	0.000	0.000
201	A	206	LYS	1	0.914	0.928	38.112	-0.064	-0.064	0.000	0.000	0.000	0.000
202	A	207	THR	0	-0.052	-0.024	41.281	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	208	VAL	0	0.037	0.011	37.777	0.002	0.002	0.000	0.000	0.000	0.000
204	A	209	THR	0	0.008	0.012	41.042	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	210	ALA	0	-0.003	-0.001	41.862	0.001	0.001	0.000	0.000	0.000	0.000
206	A	211	PHE	0	-0.028	-0.027	42.078	0.001	0.001	0.000	0.000	0.000	0.000
207	A	212	PRO	0	0.023	-0.002	45.350	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	213	GLY	0	-0.015	0.000	47.509	0.001	0.001	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.042	-0.012	42.860	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.001	0.010	42.993	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.009	0.004	41.648	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	217	ASN	0	0.017	0.008	39.500	0.003	0.003	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.902	-0.959	43.276	-0.041	-0.041	0.000	0.000	0.000	0.000
214	A	219	ALA	0	-0.063	-0.023	41.189	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	GLY	0	0.009	0.006	41.805	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	221	VAL	0	-0.051	-0.012	36.150	0.002	0.002	0.000	0.000	0.000	0.000
217	A	222	ILE	0	-0.005	-0.008	37.349	0.001	0.001	0.000	0.000	0.000	0.000
218	A	223	LEU	0	0.019	0.007	37.342	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	224	SER	0	-0.015	-0.013	38.623	0.000	0.000	0.000	0.000	0.000	0.000
220	A	225	CYS	0	-0.013	0.010	38.006	0.002	0.002	0.000	0.000	0.000	0.000
221	A	226	GLY	0	0.069	0.023	39.142	0.000	0.000	0.000	0.000	0.000	0.000
222	A	227	ALA	0	-0.005	0.020	39.152	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	228	SER	0	0.008	0.018	40.478	0.001	0.001	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.017	-0.017	35.965	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	230	SER	0	0.008	-0.002	40.611	0.001	0.001	0.000	0.000	0.000	0.000
226	A	231	TRP	0	-0.020	-0.009	35.494	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	232	GLU	-1	-0.843	-0.892	41.690	0.057	0.057	0.000	0.000	0.000	0.000
228	A	233	ASP	-1	-0.806	-0.898	41.730	0.076	0.076	0.000	0.000	0.000	0.000
229	A	234	GLY	0	-0.035	-0.031	45.360	0.001	0.001	0.000	0.000	0.000	0.000
230	A	235	ARG	1	0.712	0.852	36.834	-0.093	-0.093	0.000	0.000	0.000	0.000
231	A	236	THR	0	-0.020	-0.018	42.285	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	237	ALA	0	0.027	0.019	37.608	0.005	0.005	0.000	0.000	0.000	0.000
233	A	238	THR	0	-0.032	-0.010	38.875	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	239	ILE	0	0.001	0.013	34.762	0.001	0.001	0.000	0.000	0.000	0.000
235	A	240	TYR	0	0.028	-0.005	36.645	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	241	CYS	0	-0.056	-0.011	34.646	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	242	SER	0	0.038	-0.008	35.970	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	243	PHE	0	0.031	0.027	32.263	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	244	LEU	0	0.024	0.014	36.941	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	245	ALA	0	0.001	0.002	38.909	0.003	0.003	0.000	0.000	0.000	0.000
241	A	246	ASN	0	0.042	0.009	38.004	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.001	0.014	30.983	0.002	0.002	0.000	0.000	0.000	0.000
243	A	248	THR	0	-0.054	-0.022	34.804	0.005	0.005	0.000	0.000	0.000	0.000
244	A	249	MET	0	-0.035	-0.010	28.585	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-0.760	-0.864	32.951	0.041	0.041	0.000	0.000	0.000	0.000
246	A	251	ILE	0	-0.028	-0.012	29.163	0.000	0.000	0.000	0.000	0.000	0.000
247	A	252	THR	0	-0.009	0.003	33.862	0.006	0.006	0.000	0.000	0.000	0.000
248	A	253	ALA	0	-0.005	-0.004	35.558	0.001	0.001	0.000	0.000	0.000	0.000
249	A	254	ILE	0	0.025	0.005	37.598	0.002	0.002	0.000	0.000	0.000	0.000
250	A	255	GLY	0	0.069	0.043	40.520	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	THR	0	-0.088	-0.053	41.275	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	257	LYS	1	0.886	0.954	42.677	-0.087	-0.087	0.000	0.000	0.000	0.000
253	A	258	GLY	0	0.051	0.030	40.854	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	THR	0	-0.097	-0.047	39.651	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	260	LEU	0	0.004	0.014	31.930	0.004	0.004	0.000	0.000	0.000	0.000
256	A	261	ARG	1	0.908	0.937	35.335	-0.048	-0.048	0.000	0.000	0.000	0.000
257	A	262	VAL	0	-0.030	-0.018	29.141	0.007	0.007	0.000	0.000	0.000	0.000
258	A	263	HIS	0	0.002	0.007	32.210	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	264	ASP	-1	-0.731	-0.827	27.820	0.028	0.028	0.000	0.000	0.000	0.000
260	A	265	PHE	0	0.025	0.003	26.970	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	266	ILE	0	-0.062	-0.026	25.192	0.002	0.002	0.000	0.000	0.000	0.000
262	A	267	ILE	0	-0.016	-0.024	21.623	-0.017	-0.017	0.000	0.000	0.000	0.000
263	A	268	PRO	0	-0.003	0.010	22.649	0.002	0.002	0.000	0.000	0.000	0.000
264	A	269	TYR	0	-0.035	-0.044	25.575	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	270	LYS	1	0.905	0.940	25.434	-0.025	-0.025	0.000	0.000	0.000	0.000
266	A	271	GLU	-1	-0.805	-0.866	18.636	-0.080	-0.080	0.000	0.000	0.000	0.000
267	A	272	THR	0	0.053	0.028	20.480	0.009	0.009	0.000	0.000	0.000	0.000
268	A	273	GLU	-1	-0.899	-0.928	22.456	0.068	0.068	0.000	0.000	0.000	0.000
269	A	274	ALA	0	0.016	0.022	24.272	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	275	SER	0	0.007	-0.012	26.167	0.011	0.011	0.000	0.000	0.000	0.000
271	A	276	PHE	0	-0.005	-0.004	28.735	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	277	THR	0	-0.034	-0.026	32.131	0.001	0.001	0.000	0.000	0.000	0.000
273	A	278	THR	0	-0.017	-0.005	34.865	0.010	0.010	0.000	0.000	0.000	0.000
274	A	279	SER	0	-0.002	0.007	37.132	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	280	THR	0	0.064	0.009	40.344	0.005	0.005	0.000	0.000	0.000	0.000
276	A	281	LYS	1	0.884	0.947	42.578	-0.065	-0.065	0.000	0.000	0.000	0.000
277	A	282	ALA	0	-0.008	0.014	45.032	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	283	TRP	0	0.024	0.018	46.971	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	284	PHE	0	0.011	0.007	50.698	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	ASN	0	-0.005	-0.008	53.686	0.001	0.001	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.898	-0.958	56.629	0.032	0.032	0.000	0.000	0.000	0.000
282	A	287	LEU	0	-0.002	0.005	60.089	0.000	0.000	0.000	0.000	0.000	0.000
283	A	288	VAL	0	-0.032	-0.020	56.383	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	289	THR	0	-0.005	0.003	57.469	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	290	ALA	0	-0.029	-0.017	53.918	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	291	TRP	0	0.019	0.005	46.699	0.002	0.002	0.000	0.000	0.000	0.000
287	A	292	VAL	0	-0.035	-0.019	50.832	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	293	SER	0	-0.038	-0.028	46.437	0.001	0.001	0.000	0.000	0.000	0.000
289	A	294	PRO	0	-0.003	0.010	45.313	0.001	0.001	0.000	0.000	0.000	0.000
290	A	295	PRO	0	-0.034	-0.022	40.645	0.003	0.003	0.000	0.000	0.000	0.000
291	A	296	SER	0	-0.009	0.004	38.219	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	297	GLU	-1	-0.775	-0.867	35.214	0.055	0.055	0.000	0.000	0.000	0.000
293	A	298	HIS	0	0.041	0.040	31.660	0.000	0.000	0.000	0.000	0.000	0.000
294	A	299	THR	0	-0.025	-0.033	28.505	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	300	VAL	0	-0.029	0.012	23.766	0.009	0.009	0.000	0.000	0.000	0.000
296	A	301	LYS	1	0.883	0.922	22.957	-0.099	-0.099	0.000	0.000	0.000	0.000
297	A	302	THR	0	-0.043	-0.041	19.477	0.024	0.024	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.842	-0.910	15.317	0.301	0.301	0.000	0.000	0.000	0.000
299	A	304	LEU	0	0.031	0.028	10.838	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	305	PRO	0	0.048	0.026	14.720	0.015	0.015	0.000	0.000	0.000	0.000
301	A	306	GLN	0	0.054	0.033	15.219	0.026	0.026	0.000	0.000	0.000	0.000
302	A	307	GLU	-1	-0.786	-0.887	15.006	-0.090	-0.090	0.000	0.000	0.000	0.000
303	A	308	ALA	0	0.050	0.022	11.443	-0.056	-0.056	0.000	0.000	0.000	0.000
304	A	309	CYS	0	-0.083	-0.025	10.711	0.054	0.054	0.000	0.000	0.000	0.000
305	A	310	MET	0	-0.038	-0.013	12.155	0.087	0.087	0.000	0.000	0.000	0.000
306	A	311	VAL	0	-0.005	-0.006	7.155	0.026	0.026	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.829	0.899	7.541	-0.531	-0.531	0.000	0.000	0.000	0.000
308	A	313	GLU	-1	-0.829	-0.886	8.616	0.995	0.995	0.000	0.000	0.000	0.000
309	A	314	PHE	0	-0.038	-0.014	8.881	0.125	0.125	0.000	0.000	0.000	0.000
310	A	315	ALA	0	0.006	0.016	5.838	-0.068	-0.068	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.777	0.855	7.526	-0.175	-0.175	0.000	0.000	0.000	0.000
312	A	317	LEU	0	-0.028	-0.005	5.462	0.025	0.025	0.000	0.000	0.000	0.000
313	A	318	VAL	0	0.031	0.028	8.993	-0.293	-0.293	0.000	0.000	0.000	0.000
314	A	331	TYR	0	0.032	0.000	20.047	0.011	0.011	0.000	0.000	0.000	0.000
315	A	332	TRP	0	0.046	0.015	16.817	-0.067	-0.067	0.000	0.000	0.000	0.000
316	A	333	PRO	0	0.135	0.075	19.432	-0.032	-0.032	0.000	0.000	0.000	0.000
317	A	334	SER	0	0.000	0.006	22.160	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	335	ILE	0	0.002	-0.007	22.506	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	336	SER	0	-0.015	-0.030	21.958	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	337	ARG	1	0.836	0.882	24.383	-0.077	-0.077	0.000	0.000	0.000	0.000
321	A	338	LYS	1	0.839	0.918	27.584	-0.154	-0.154	0.000	0.000	0.000	0.000
322	A	339	THR	0	0.030	0.001	26.114	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	340	GLN	0	-0.005	-0.003	27.835	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	341	LEU	0	-0.011	0.001	29.661	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	342	VAL	0	0.010	0.006	32.384	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	343	VAL	0	0.003	0.000	30.510	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	344	ASP	-1	-0.765	-0.870	33.000	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	345	ALA	0	0.022	0.017	35.412	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	346	VAL	0	-0.009	-0.009	36.620	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	347	LYS	1	0.885	0.914	37.264	0.020	0.020	0.000	0.000	0.000	0.000
331	A	348	GLU	-1	-0.935	-0.969	39.077	0.013	0.013	0.000	0.000	0.000	0.000
332	A	349	SER	0	0.005	-0.020	41.319	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	350	VAL	0	-0.046	-0.026	41.457	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	351	ASP	-1	-0.835	-0.896	41.894	-0.017	-0.017	0.000	0.000	0.000	0.000
335	A	352	LYS	1	0.795	0.912	44.702	0.002	0.002	0.000	0.000	0.000	0.000
336	A	353	ASN	0	0.005	-0.008	46.950	0.001	0.001	0.000	0.000	0.000	0.000
337	A	354	TYR	0	0.013	0.010	45.321	0.001	0.001	0.000	0.000	0.000	0.000
338	A	355	GLN	0	0.004	0.011	46.980	0.001	0.001	0.000	0.000	0.000	0.000
339	A	356	GLN	0	0.009	0.030	45.145	0.001	0.001	0.000	0.000	0.000	0.000
340	A	357	ILE	0	0.009	0.008	40.684	0.001	0.001	0.000	0.000	0.000	0.000
341	A	358	SER	0	-0.026	-0.030	41.816	0.004	0.004	0.000	0.000	0.000	0.000
342	A	359	LEU	0	-0.010	-0.001	35.543	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	360	SER	0	-0.060	-0.026	38.915	0.011	0.011	0.000	0.000	0.000	0.000

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