FMO DATABASE

FMODB ID: QYMJY

Calculation Name: 3BLX-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BLX

Chain ID: E

ChEMBL ID:

UniProt ID: P28834

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5245458.653063
FMO2-HF: Nuclear repulsion	5115474.776799
FMO2-HF: Total energy	-129983.876264
FMO2-MP2: Total energy	-130367.492494

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(E:8:ARG)

Summations of interaction energy for fragment #1(E:8:ARG)

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.
28.275	30.002	1.87	-0.212	-3.385	0.006

Interaction energy analysis for fragmet #1(E:8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.010 / q_NPA : 0.991

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	E	10	LEU	0	-0.023	-0.008	2.493	2.951	3.954	1.855	0.037	-2.895	0.007
4	E	11	PRO	0	0.041	0.014	3.593	-4.617	-4.044	0.016	-0.239	-0.350	-0.001
5	E	12	LYS	1	0.906	0.986	5.490	28.343	28.343	0.000	0.000	0.000	0.000
6	E	13	LYS	1	0.903	0.962	6.366	20.492	20.492	0.000	0.000	0.000	0.000
7	E	14	TYR	0	-0.001	0.005	7.811	-1.671	-1.671	0.000	0.000	0.000	0.000
8	E	15	GLY	0	0.033	0.021	10.860	1.012	1.012	0.000	0.000	0.000	0.000
9	E	16	GLY	0	-0.014	-0.012	12.052	0.840	0.840	0.000	0.000	0.000	0.000
10	E	17	ARG	1	0.875	0.934	13.384	13.857	13.857	0.000	0.000	0.000	0.000
11	E	18	PHE	0	0.013	-0.008	9.395	-1.346	-1.346	0.000	0.000	0.000	0.000
12	E	19	THR	0	-0.015	0.010	10.290	0.599	0.599	0.000	0.000	0.000	0.000
13	E	20	VAL	0	-0.005	-0.005	10.750	-1.244	-1.244	0.000	0.000	0.000	0.000
14	E	21	THR	0	0.021	0.001	13.139	0.420	0.420	0.000	0.000	0.000	0.000
15	E	22	LEU	0	-0.023	0.004	14.944	0.397	0.397	0.000	0.000	0.000	0.000
16	E	23	ILE	0	0.010	0.002	17.781	0.080	0.080	0.000	0.000	0.000	0.000
17	E	24	PRO	0	0.019	0.011	21.098	0.243	0.243	0.000	0.000	0.000	0.000
18	E	25	GLY	0	0.022	0.019	24.489	0.215	0.215	0.000	0.000	0.000	0.000
19	E	26	ASP	-1	-0.811	-0.900	26.775	-9.106	-9.106	0.000	0.000	0.000	0.000
20	E	27	GLY	0	-0.014	-0.011	30.167	-0.084	-0.084	0.000	0.000	0.000	0.000
21	E	28	VAL	0	0.061	0.023	32.327	0.016	0.016	0.000	0.000	0.000	0.000
22	E	29	GLY	0	0.019	0.020	28.532	-0.064	-0.064	0.000	0.000	0.000	0.000
23	E	30	LYS	1	0.869	0.918	27.802	9.467	9.467	0.000	0.000	0.000	0.000
24	E	31	GLU	-1	-0.894	-0.948	28.890	-8.226	-8.226	0.000	0.000	0.000	0.000
25	E	32	ILE	0	-0.011	-0.010	27.766	-0.039	-0.039	0.000	0.000	0.000	0.000
26	E	33	THR	0	-0.025	-0.018	23.739	-0.338	-0.338	0.000	0.000	0.000	0.000
27	E	34	ASP	-1	-0.783	-0.876	25.488	-10.384	-10.384	0.000	0.000	0.000	0.000
28	E	35	SER	0	-0.008	0.013	27.828	-0.028	-0.028	0.000	0.000	0.000	0.000
29	E	36	VAL	0	0.006	0.009	22.463	-0.010	-0.010	0.000	0.000	0.000	0.000
30	E	37	ARG	1	0.821	0.893	22.887	11.101	11.101	0.000	0.000	0.000	0.000
31	E	38	THR	0	0.016	-0.007	24.588	-0.023	-0.023	0.000	0.000	0.000	0.000
32	E	39	ILE	0	0.033	0.004	26.208	0.067	0.067	0.000	0.000	0.000	0.000
33	E	40	PHE	0	-0.038	-0.038	19.015	-0.111	-0.111	0.000	0.000	0.000	0.000
34	E	41	GLU	-1	-0.941	-0.965	23.855	-10.031	-10.031	0.000	0.000	0.000	0.000
35	E	42	ALA	0	-0.030	-0.005	25.220	0.105	0.105	0.000	0.000	0.000	0.000
36	E	43	GLU	-1	-0.813	-0.870	24.899	-9.473	-9.473	0.000	0.000	0.000	0.000
37	E	44	ASN	0	-0.054	-0.031	23.784	-0.403	-0.403	0.000	0.000	0.000	0.000
38	E	45	ILE	0	0.009	0.019	18.468	-0.272	-0.272	0.000	0.000	0.000	0.000
39	E	46	PRO	0	-0.013	-0.007	16.173	-0.115	-0.115	0.000	0.000	0.000	0.000
40	E	47	ILE	0	-0.038	-0.031	15.013	-0.976	-0.976	0.000	0.000	0.000	0.000
41	E	48	ASP	-1	-0.836	-0.895	14.903	-14.245	-14.245	0.000	0.000	0.000	0.000
42	E	49	TRP	0	0.007	-0.016	15.205	-0.927	-0.927	0.000	0.000	0.000	0.000
43	E	50	GLU	-1	-0.772	-0.832	13.145	-19.457	-19.457	0.000	0.000	0.000	0.000
44	E	51	THR	0	-0.022	-0.031	16.594	-0.042	-0.042	0.000	0.000	0.000	0.000
45	E	52	ILE	0	-0.007	-0.002	16.869	0.102	0.102	0.000	0.000	0.000	0.000
46	E	53	ASN	0	-0.065	-0.040	20.673	0.723	0.723	0.000	0.000	0.000	0.000
47	E	54	ILE	0	0.024	0.023	23.052	0.001	0.001	0.000	0.000	0.000	0.000
48	E	55	LYS	1	0.949	0.977	25.496	10.774	10.774	0.000	0.000	0.000	0.000
49	E	56	GLN	0	0.076	0.006	29.106	-0.264	-0.264	0.000	0.000	0.000	0.000
50	E	57	THR	0	0.024	0.014	29.026	0.193	0.193	0.000	0.000	0.000	0.000
51	E	58	ASP	-1	-0.880	-0.958	27.315	-10.879	-10.879	0.000	0.000	0.000	0.000
52	E	59	HIS	0	-0.032	0.024	26.332	0.106	0.106	0.000	0.000	0.000	0.000
53	E	60	LYS	1	0.952	0.962	24.424	10.976	10.976	0.000	0.000	0.000	0.000
54	E	61	GLU	-1	-0.863	-0.943	23.228	-12.627	-12.627	0.000	0.000	0.000	0.000
55	E	62	GLY	0	0.007	0.003	22.251	-0.526	-0.526	0.000	0.000	0.000	0.000
56	E	63	VAL	0	-0.021	-0.020	20.872	-0.551	-0.551	0.000	0.000	0.000	0.000
57	E	64	TYR	0	-0.019	0.003	16.524	-0.862	-0.862	0.000	0.000	0.000	0.000
58	E	65	GLU	-1	-0.845	-0.945	17.305	-17.861	-17.861	0.000	0.000	0.000	0.000
59	E	66	ALA	0	-0.036	-0.001	16.907	-0.764	-0.764	0.000	0.000	0.000	0.000
60	E	67	VAL	0	-0.006	-0.004	14.309	-0.930	-0.930	0.000	0.000	0.000	0.000
61	E	68	GLU	-1	-0.813	-0.886	11.568	-25.749	-25.749	0.000	0.000	0.000	0.000
62	E	69	SER	0	-0.035	-0.034	11.992	-1.871	-1.871	0.000	0.000	0.000	0.000
63	E	70	LEU	0	0.017	0.003	11.329	-1.203	-1.203	0.000	0.000	0.000	0.000
64	E	71	LYS	1	0.854	0.909	8.943	23.072	23.072	0.000	0.000	0.000	0.000
65	E	72	ARG	1	0.812	0.920	7.383	16.337	16.337	0.000	0.000	0.000	0.000
66	E	73	ASN	0	-0.020	-0.049	6.580	-3.651	-3.651	0.000	0.000	0.000	0.000
67	E	74	LYS	1	0.835	0.928	4.545	41.931	42.082	-0.001	-0.010	-0.140	0.000
68	E	75	ILE	0	0.030	0.012	8.611	1.111	1.111	0.000	0.000	0.000	0.000
69	E	76	GLY	0	-0.003	-0.004	11.529	-0.080	-0.080	0.000	0.000	0.000	0.000
70	E	77	LEU	0	-0.024	-0.001	14.979	0.353	0.353	0.000	0.000	0.000	0.000
71	E	78	LYS	1	0.784	0.886	18.529	11.844	11.844	0.000	0.000	0.000	0.000
72	E	79	GLY	0	0.041	0.011	21.231	0.321	0.321	0.000	0.000	0.000	0.000
73	E	80	LEU	0	-0.027	-0.023	24.984	-0.188	-0.188	0.000	0.000	0.000	0.000
74	E	81	TRP	0	-0.006	-0.002	23.948	-0.097	-0.097	0.000	0.000	0.000	0.000
75	E	82	HIS	0	-0.018	-0.035	30.061	-0.061	-0.061	0.000	0.000	0.000	0.000
76	E	83	THR	0	0.002	0.003	31.963	0.240	0.240	0.000	0.000	0.000	0.000
77	E	84	PRO	0	0.074	0.015	33.355	-0.160	-0.160	0.000	0.000	0.000	0.000
78	E	85	ALA	0	0.011	0.012	31.018	-0.095	-0.095	0.000	0.000	0.000	0.000
79	E	86	ASP	-1	-0.740	-0.865	26.623	-11.404	-11.404	0.000	0.000	0.000	0.000
80	E	87	GLN	0	0.014	0.006	28.767	-0.209	-0.209	0.000	0.000	0.000	0.000
81	E	88	THR	0	-0.030	-0.012	31.352	-0.027	-0.027	0.000	0.000	0.000	0.000
82	E	89	GLY	0	-0.028	0.004	27.323	-0.110	-0.110	0.000	0.000	0.000	0.000
83	E	90	HIS	0	-0.029	-0.024	26.985	-0.715	-0.715	0.000	0.000	0.000	0.000
84	E	91	GLY	0	0.079	0.039	28.055	-0.056	-0.056	0.000	0.000	0.000	0.000
85	E	92	SER	0	-0.016	-0.018	24.778	-0.434	-0.434	0.000	0.000	0.000	0.000
86	E	93	LEU	0	0.021	0.021	20.524	-0.597	-0.597	0.000	0.000	0.000	0.000
87	E	94	ASN	0	0.014	-0.005	21.524	-1.006	-1.006	0.000	0.000	0.000	0.000
88	E	95	VAL	0	-0.016	0.000	22.332	-0.370	-0.370	0.000	0.000	0.000	0.000
89	E	96	ALA	0	-0.003	0.010	19.068	-0.568	-0.568	0.000	0.000	0.000	0.000
90	E	97	LEU	0	0.022	0.003	17.387	-0.989	-0.989	0.000	0.000	0.000	0.000
91	E	98	ARG	1	0.791	0.900	17.532	11.763	11.763	0.000	0.000	0.000	0.000
92	E	99	LYS	1	0.806	0.875	18.704	12.665	12.665	0.000	0.000	0.000	0.000
93	E	100	GLN	0	-0.008	-0.008	14.759	-1.200	-1.200	0.000	0.000	0.000	0.000
94	E	101	LEU	0	-0.054	-0.014	12.048	-1.484	-1.484	0.000	0.000	0.000	0.000
95	E	102	ASP	-1	-0.810	-0.861	13.865	-18.715	-18.715	0.000	0.000	0.000	0.000
96	E	103	ILE	0	0.007	-0.002	14.996	-0.070	-0.070	0.000	0.000	0.000	0.000
97	E	104	TYR	0	0.002	-0.013	16.275	0.666	0.666	0.000	0.000	0.000	0.000
98	E	105	ALA	0	0.020	0.012	19.888	0.784	0.784	0.000	0.000	0.000	0.000
99	E	106	ASN	0	-0.033	-0.008	20.837	0.066	0.066	0.000	0.000	0.000	0.000
100	E	107	VAL	0	0.001	-0.003	22.044	0.343	0.343	0.000	0.000	0.000	0.000
101	E	108	ALA	0	0.019	0.014	24.427	-0.113	-0.113	0.000	0.000	0.000	0.000
102	E	109	LEU	0	-0.030	-0.021	24.916	0.143	0.143	0.000	0.000	0.000	0.000
103	E	110	PHE	0	-0.016	-0.017	28.674	0.072	0.072	0.000	0.000	0.000	0.000
104	E	111	LYS	1	0.895	0.940	31.988	8.738	8.738	0.000	0.000	0.000	0.000
105	E	112	SER	0	0.033	0.012	33.611	-0.030	-0.030	0.000	0.000	0.000	0.000
106	E	113	LEU	0	-0.012	-0.002	33.346	-0.064	-0.064	0.000	0.000	0.000	0.000
107	E	114	LYS	1	0.958	0.971	37.166	7.259	7.259	0.000	0.000	0.000	0.000
108	E	115	GLY	0	0.017	0.017	39.652	0.168	0.168	0.000	0.000	0.000	0.000
109	E	116	VAL	0	0.000	0.013	38.449	0.069	0.069	0.000	0.000	0.000	0.000
110	E	117	LYS	1	0.937	0.970	41.698	6.356	6.356	0.000	0.000	0.000	0.000
111	E	118	THR	0	0.008	0.003	40.756	0.006	0.006	0.000	0.000	0.000	0.000
112	E	119	ARG	1	0.926	0.960	44.241	6.400	6.400	0.000	0.000	0.000	0.000
113	E	120	ILE	0	-0.013	-0.003	43.454	0.127	0.127	0.000	0.000	0.000	0.000
114	E	121	PRO	0	0.052	0.033	42.758	-0.156	-0.156	0.000	0.000	0.000	0.000
115	E	122	ASP	-1	-0.916	-0.958	39.799	-7.056	-7.056	0.000	0.000	0.000	0.000
116	E	123	ILE	0	0.003	-0.004	36.567	-0.031	-0.031	0.000	0.000	0.000	0.000
117	E	124	ASP	-1	-0.799	-0.894	32.597	-8.971	-8.971	0.000	0.000	0.000	0.000
118	E	125	LEU	0	0.013	0.034	33.313	-0.054	-0.054	0.000	0.000	0.000	0.000
119	E	126	ILE	0	-0.002	0.002	26.998	-0.180	-0.180	0.000	0.000	0.000	0.000
120	E	127	VAL	0	-0.016	0.004	29.376	0.124	0.124	0.000	0.000	0.000	0.000
121	E	128	ILE	0	0.007	0.003	24.511	-0.348	-0.348	0.000	0.000	0.000	0.000
122	E	129	ARG	1	0.890	0.951	26.324	11.041	11.041	0.000	0.000	0.000	0.000
123	E	130	GLU	-1	-0.775	-0.871	23.895	-13.175	-13.175	0.000	0.000	0.000	0.000
124	E	131	ASN	0	-0.020	-0.011	21.548	0.926	0.926	0.000	0.000	0.000	0.000
125	E	132	THR	0	-0.041	-0.052	20.194	-0.322	-0.322	0.000	0.000	0.000	0.000
126	E	133	GLU	-1	-0.792	-0.873	23.435	-12.118	-12.118	0.000	0.000	0.000	0.000
127	E	134	GLY	0	0.040	0.038	26.659	0.167	0.167	0.000	0.000	0.000	0.000
128	E	135	GLU	-1	-0.877	-0.946	30.433	-9.550	-9.550	0.000	0.000	0.000	0.000
129	E	136	PHE	0	-0.016	-0.005	26.138	-0.017	-0.017	0.000	0.000	0.000	0.000
130	E	137	SER	0	-0.061	-0.041	25.968	-0.534	-0.534	0.000	0.000	0.000	0.000
131	E	138	GLY	0	-0.020	0.004	27.725	0.021	0.021	0.000	0.000	0.000	0.000
132	E	139	LEU	0	0.031	0.031	30.670	-0.273	-0.273	0.000	0.000	0.000	0.000
133	E	140	GLU	-1	-0.845	-0.899	33.383	-8.439	-8.439	0.000	0.000	0.000	0.000
134	E	141	HIS	0	-0.048	-0.007	36.674	-0.045	-0.045	0.000	0.000	0.000	0.000
135	E	142	GLU	-1	-0.810	-0.892	39.428	-6.870	-6.870	0.000	0.000	0.000	0.000
136	E	143	SER	0	-0.030	-0.034	42.008	0.001	0.001	0.000	0.000	0.000	0.000
137	E	144	VAL	0	-0.052	-0.025	44.377	0.126	0.126	0.000	0.000	0.000	0.000
138	E	145	PRO	0	0.003	-0.011	47.649	-0.061	-0.061	0.000	0.000	0.000	0.000
139	E	146	GLY	0	-0.023	-0.008	48.239	0.130	0.130	0.000	0.000	0.000	0.000
140	E	147	VAL	0	-0.050	-0.025	46.017	0.047	0.047	0.000	0.000	0.000	0.000
141	E	148	VAL	0	-0.003	0.001	41.045	-0.111	-0.111	0.000	0.000	0.000	0.000
142	E	149	GLU	-1	-0.888	-0.929	40.373	-7.590	-7.590	0.000	0.000	0.000	0.000
143	E	150	SER	0	-0.051	-0.057	37.010	-0.135	-0.135	0.000	0.000	0.000	0.000
144	E	151	LEU	0	-0.025	-0.008	35.237	0.052	0.052	0.000	0.000	0.000	0.000
145	E	152	LYS	1	0.843	0.909	32.507	8.576	8.576	0.000	0.000	0.000	0.000
146	E	153	VAL	0	0.005	0.003	28.447	0.139	0.139	0.000	0.000	0.000	0.000
147	E	154	MET	0	0.010	0.005	29.736	-0.269	-0.269	0.000	0.000	0.000	0.000
148	E	155	THR	0	-0.064	-0.054	26.032	0.077	0.077	0.000	0.000	0.000	0.000
149	E	156	ARG	1	0.964	0.960	27.282	10.539	10.539	0.000	0.000	0.000	0.000
150	E	157	PRO	0	0.040	0.017	22.760	-0.112	-0.112	0.000	0.000	0.000	0.000
151	E	158	LYS	1	0.865	0.931	21.358	12.939	12.939	0.000	0.000	0.000	0.000
152	E	159	THR	0	-0.050	-0.036	23.839	0.078	0.078	0.000	0.000	0.000	0.000
153	E	160	GLU	-1	-0.775	-0.876	24.284	-11.792	-11.792	0.000	0.000	0.000	0.000
154	E	161	ARG	1	0.781	0.870	17.120	16.414	16.414	0.000	0.000	0.000	0.000
155	E	162	ILE	0	-0.032	-0.004	21.726	-0.104	-0.104	0.000	0.000	0.000	0.000
156	E	163	ALA	0	0.019	0.008	23.856	0.192	0.192	0.000	0.000	0.000	0.000
157	E	164	ARG	1	0.802	0.857	21.889	12.800	12.800	0.000	0.000	0.000	0.000
158	E	165	PHE	0	-0.019	0.003	18.318	-0.034	-0.034	0.000	0.000	0.000	0.000
159	E	166	ALA	0	0.012	-0.009	22.030	0.109	0.109	0.000	0.000	0.000	0.000
160	E	167	PHE	0	-0.011	-0.001	25.410	0.300	0.300	0.000	0.000	0.000	0.000
161	E	168	ASP	-1	-0.837	-0.899	20.399	-13.522	-13.522	0.000	0.000	0.000	0.000
162	E	169	PHE	0	-0.054	-0.028	21.219	-0.015	-0.015	0.000	0.000	0.000	0.000
163	E	170	ALA	0	0.011	-0.004	23.343	0.219	0.219	0.000	0.000	0.000	0.000
164	E	171	LYS	1	0.916	0.955	23.939	10.666	10.666	0.000	0.000	0.000	0.000
165	E	172	LYS	1	0.889	0.960	17.470	14.157	14.157	0.000	0.000	0.000	0.000
166	E	173	TYR	0	-0.039	-0.021	20.304	-0.151	-0.151	0.000	0.000	0.000	0.000
167	E	174	ASN	0	-0.063	-0.027	25.833	0.549	0.549	0.000	0.000	0.000	0.000
168	E	175	ARG	1	0.810	0.900	28.617	9.608	9.608	0.000	0.000	0.000	0.000
169	E	176	LYS	1	0.955	0.967	30.588	8.201	8.201	0.000	0.000	0.000	0.000
170	E	177	SER	0	-0.003	0.001	33.302	0.163	0.163	0.000	0.000	0.000	0.000
171	E	178	VAL	0	0.020	0.012	29.506	-0.200	-0.200	0.000	0.000	0.000	0.000
172	E	179	THR	0	-0.055	-0.035	32.587	0.189	0.189	0.000	0.000	0.000	0.000
173	E	180	ALA	0	-0.003	0.006	33.228	-0.188	-0.188	0.000	0.000	0.000	0.000
174	E	181	VAL	0	0.002	-0.014	33.988	0.339	0.339	0.000	0.000	0.000	0.000
175	E	182	HIS	0	0.012	0.004	34.871	-0.210	-0.210	0.000	0.000	0.000	0.000
176	E	183	LYS	1	0.909	0.938	37.077	7.547	7.547	0.000	0.000	0.000	0.000
177	E	184	ALA	0	0.014	-0.001	39.056	0.104	0.104	0.000	0.000	0.000	0.000
178	E	185	ASN	0	-0.018	-0.014	40.662	-0.025	-0.025	0.000	0.000	0.000	0.000
179	E	186	ILE	0	-0.001	-0.004	43.323	0.152	0.152	0.000	0.000	0.000	0.000
180	E	187	MET	0	0.041	0.029	38.560	0.127	0.127	0.000	0.000	0.000	0.000
181	E	188	LYS	1	0.948	0.964	39.793	6.611	6.611	0.000	0.000	0.000	0.000
182	E	189	LEU	0	0.016	0.016	37.679	-0.082	-0.082	0.000	0.000	0.000	0.000
183	E	190	GLY	0	0.044	0.021	35.322	-0.186	-0.186	0.000	0.000	0.000	0.000
184	E	191	ASP	-1	-0.737	-0.859	34.678	-8.952	-8.952	0.000	0.000	0.000	0.000
185	E	192	GLY	0	-0.004	-0.002	36.466	0.004	0.004	0.000	0.000	0.000	0.000
186	E	193	LEU	0	-0.039	-0.016	31.296	-0.057	-0.057	0.000	0.000	0.000	0.000
187	E	194	PHE	0	0.030	0.014	29.093	-0.160	-0.160	0.000	0.000	0.000	0.000
188	E	195	ARG	1	0.911	0.949	32.560	7.881	7.881	0.000	0.000	0.000	0.000
189	E	196	ASN	0	0.013	0.020	34.964	0.143	0.143	0.000	0.000	0.000	0.000
190	E	197	ILE	0	0.043	0.025	28.437	-0.029	-0.029	0.000	0.000	0.000	0.000
191	E	198	ILE	0	-0.007	0.008	28.926	-0.171	-0.171	0.000	0.000	0.000	0.000
192	E	199	THR	0	-0.009	-0.031	31.213	0.004	0.004	0.000	0.000	0.000	0.000
193	E	200	GLU	-1	-0.910	-0.939	32.310	-9.315	-9.315	0.000	0.000	0.000	0.000
194	E	201	ILE	0	-0.028	-0.019	26.032	-0.021	-0.021	0.000	0.000	0.000	0.000
195	E	202	GLY	0	0.035	0.009	29.520	-0.161	-0.161	0.000	0.000	0.000	0.000
196	E	203	GLN	0	-0.033	-0.024	31.623	0.040	0.040	0.000	0.000	0.000	0.000
197	E	204	LYS	1	0.826	0.909	30.898	9.562	9.562	0.000	0.000	0.000	0.000
198	E	205	GLU	-1	-0.795	-0.866	25.321	-12.008	-12.008	0.000	0.000	0.000	0.000
199	E	206	TYR	0	-0.113	-0.077	22.930	-0.186	-0.186	0.000	0.000	0.000	0.000
200	E	207	PRO	0	0.058	0.029	29.571	0.198	0.198	0.000	0.000	0.000	0.000
201	E	208	ASP	-1	-0.939	-0.959	30.593	-9.282	-9.282	0.000	0.000	0.000	0.000
202	E	209	ILE	0	-0.070	-0.032	28.088	0.021	0.021	0.000	0.000	0.000	0.000
203	E	210	ASP	-1	-0.880	-0.913	32.709	-8.000	-8.000	0.000	0.000	0.000	0.000
204	E	211	VAL	0	-0.001	0.000	33.120	-0.151	-0.151	0.000	0.000	0.000	0.000
205	E	212	SER	0	-0.001	0.011	35.410	0.294	0.294	0.000	0.000	0.000	0.000
206	E	213	SER	0	-0.050	-0.038	36.543	-0.242	-0.242	0.000	0.000	0.000	0.000
207	E	214	ILE	0	-0.026	0.002	38.371	0.232	0.232	0.000	0.000	0.000	0.000
208	E	215	ILE	0	-0.011	0.000	39.339	-0.182	-0.182	0.000	0.000	0.000	0.000
209	E	216	VAL	0	0.087	0.017	38.421	0.099	0.099	0.000	0.000	0.000	0.000
210	E	217	ASP	-1	-0.843	-0.916	40.369	-7.081	-7.081	0.000	0.000	0.000	0.000
211	E	218	ASN	0	0.018	0.000	43.836	0.155	0.155	0.000	0.000	0.000	0.000
212	E	219	ALA	0	0.019	0.007	39.351	0.065	0.065	0.000	0.000	0.000	0.000
213	E	220	SER	0	0.001	0.000	41.243	-0.063	-0.063	0.000	0.000	0.000	0.000
214	E	221	MET	0	-0.024	-0.005	42.122	0.087	0.087	0.000	0.000	0.000	0.000
215	E	222	GLN	0	-0.009	-0.023	42.852	0.200	0.200	0.000	0.000	0.000	0.000
216	E	223	ALA	0	0.008	0.020	39.700	0.010	0.010	0.000	0.000	0.000	0.000
217	E	224	VAL	0	-0.006	-0.010	41.539	-0.012	-0.012	0.000	0.000	0.000	0.000
218	E	225	ALA	0	-0.063	-0.019	43.970	0.114	0.114	0.000	0.000	0.000	0.000
219	E	226	LYS	1	0.865	0.924	44.829	6.551	6.551	0.000	0.000	0.000	0.000
220	E	227	PRO	0	0.066	0.027	39.999	-0.077	-0.077	0.000	0.000	0.000	0.000
221	E	228	HIS	0	-0.028	-0.015	39.595	-0.114	-0.114	0.000	0.000	0.000	0.000
222	E	229	GLN	0	-0.050	-0.011	40.285	0.059	0.059	0.000	0.000	0.000	0.000
223	E	230	PHE	0	-0.055	-0.025	36.567	-0.066	-0.066	0.000	0.000	0.000	0.000
224	E	231	ASP	-1	-0.721	-0.852	32.956	-8.960	-8.960	0.000	0.000	0.000	0.000
225	E	232	VAL	0	0.003	0.005	28.342	-0.187	-0.187	0.000	0.000	0.000	0.000
226	E	233	LEU	0	-0.039	-0.011	31.552	0.154	0.154	0.000	0.000	0.000	0.000
227	E	234	VAL	0	0.039	0.022	27.776	-0.334	-0.334	0.000	0.000	0.000	0.000
228	E	235	THR	0	-0.039	-0.037	29.957	0.364	0.364	0.000	0.000	0.000	0.000
229	E	236	PRO	0	0.019	0.006	29.515	-0.406	-0.406	0.000	0.000	0.000	0.000
230	E	237	SER	0	0.034	0.015	28.458	0.315	0.315	0.000	0.000	0.000	0.000
231	E	238	MET	0	0.013	0.006	30.105	0.007	0.007	0.000	0.000	0.000	0.000
232	E	239	TYR	0	-0.072	-0.059	33.675	0.298	0.298	0.000	0.000	0.000	0.000
233	E	240	GLY	0	0.040	0.026	31.290	0.134	0.134	0.000	0.000	0.000	0.000
234	E	241	THR	0	0.036	0.014	32.341	-0.052	-0.052	0.000	0.000	0.000	0.000
235	E	242	ILE	0	0.012	0.014	33.344	0.140	0.140	0.000	0.000	0.000	0.000
236	E	243	LEU	0	0.020	0.003	34.375	0.141	0.141	0.000	0.000	0.000	0.000
237	E	244	GLY	0	0.032	0.020	32.711	0.075	0.075	0.000	0.000	0.000	0.000
238	E	245	ASN	0	-0.038	-0.042	33.557	0.164	0.164	0.000	0.000	0.000	0.000
239	E	246	ILE	0	-0.026	0.000	36.312	0.178	0.178	0.000	0.000	0.000	0.000
240	E	247	GLY	0	0.041	0.021	35.127	0.141	0.141	0.000	0.000	0.000	0.000
241	E	248	ALA	0	0.013	-0.004	34.492	0.071	0.071	0.000	0.000	0.000	0.000
242	E	249	ALA	0	-0.040	-0.013	35.925	0.123	0.123	0.000	0.000	0.000	0.000
243	E	250	LEU	0	-0.063	-0.032	38.637	0.164	0.164	0.000	0.000	0.000	0.000
244	E	251	ILE	0	-0.025	-0.002	33.688	0.119	0.119	0.000	0.000	0.000	0.000
245	E	252	GLY	0	0.012	0.005	38.186	0.000	0.000	0.000	0.000	0.000	0.000
246	E	253	GLY	0	-0.007	0.002	37.591	0.060	0.060	0.000	0.000	0.000	0.000
247	E	254	PRO	0	-0.003	-0.026	33.562	-0.162	-0.162	0.000	0.000	0.000	0.000
248	E	255	GLY	0	0.000	0.009	32.293	-0.259	-0.259	0.000	0.000	0.000	0.000
249	E	256	LEU	0	-0.010	-0.005	32.674	-0.118	-0.118	0.000	0.000	0.000	0.000
250	E	257	VAL	0	-0.024	0.010	29.234	-0.072	-0.072	0.000	0.000	0.000	0.000
251	E	258	ALA	0	0.026	0.019	25.379	-0.220	-0.220	0.000	0.000	0.000	0.000
252	E	259	GLY	0	0.045	-0.002	24.406	0.203	0.203	0.000	0.000	0.000	0.000
253	E	260	ALA	0	-0.047	-0.017	19.294	-0.309	-0.309	0.000	0.000	0.000	0.000
254	E	261	ASN	0	-0.039	-0.012	18.966	0.642	0.642	0.000	0.000	0.000	0.000
255	E	262	PHE	0	0.018	0.003	15.343	-0.726	-0.726	0.000	0.000	0.000	0.000
256	E	263	GLY	0	0.048	0.017	14.769	0.717	0.717	0.000	0.000	0.000	0.000
257	E	264	ARG	1	0.775	0.872	7.914	28.428	28.428	0.000	0.000	0.000	0.000
258	E	265	ASP	-1	-0.819	-0.892	7.455	-33.122	-33.122	0.000	0.000	0.000	0.000
259	E	266	TYR	0	-0.002	0.010	8.669	-2.136	-2.136	0.000	0.000	0.000	0.000
260	E	267	ALA	0	0.007	0.010	11.443	1.088	1.088	0.000	0.000	0.000	0.000
261	E	268	VAL	0	-0.020	-0.015	13.870	-0.359	-0.359	0.000	0.000	0.000	0.000
262	E	269	PHE	0	0.011	-0.009	14.749	0.532	0.532	0.000	0.000	0.000	0.000
263	E	270	GLU	-1	-0.746	-0.852	19.273	-12.316	-12.316	0.000	0.000	0.000	0.000
264	E	271	PRO	0	0.019	0.018	22.815	0.054	0.054	0.000	0.000	0.000	0.000
265	E	272	GLY	0	0.022	0.014	26.449	-0.089	-0.089	0.000	0.000	0.000	0.000
266	E	273	SER	0	-0.016	-0.020	27.426	0.132	0.132	0.000	0.000	0.000	0.000
267	E	274	ARG	1	0.762	0.856	23.919	11.830	11.830	0.000	0.000	0.000	0.000
268	E	275	HIS	0	0.001	-0.023	29.784	0.014	0.014	0.000	0.000	0.000	0.000
269	E	276	VAL	0	0.036	0.023	32.685	0.210	0.210	0.000	0.000	0.000	0.000
270	E	277	GLY	0	0.021	0.024	35.052	0.103	0.103	0.000	0.000	0.000	0.000
271	E	278	LEU	0	-0.102	-0.049	34.439	0.183	0.183	0.000	0.000	0.000	0.000
272	E	279	ASP	-1	-0.854	-0.922	36.764	-7.506	-7.506	0.000	0.000	0.000	0.000
273	E	280	ILE	0	-0.046	-0.035	38.720	-0.043	-0.043	0.000	0.000	0.000	0.000
274	E	281	LYS	1	0.944	0.977	37.342	7.723	7.723	0.000	0.000	0.000	0.000
275	E	282	GLY	0	0.000	-0.009	40.128	0.227	0.227	0.000	0.000	0.000	0.000
276	E	283	GLN	0	-0.016	-0.015	37.420	-0.176	-0.176	0.000	0.000	0.000	0.000
277	E	284	ASN	0	0.060	0.049	35.468	0.264	0.264	0.000	0.000	0.000	0.000
278	E	285	VAL	0	0.009	-0.002	38.074	0.120	0.120	0.000	0.000	0.000	0.000
279	E	286	ALA	0	-0.006	0.020	34.465	0.049	0.049	0.000	0.000	0.000	0.000
280	E	287	ASN	0	0.061	0.026	34.263	-0.213	-0.213	0.000	0.000	0.000	0.000
281	E	288	PRO	0	0.003	-0.002	30.204	-0.191	-0.191	0.000	0.000	0.000	0.000
282	E	289	THR	0	0.023	-0.010	29.357	-0.322	-0.322	0.000	0.000	0.000	0.000
283	E	290	ALA	0	0.005	0.029	28.840	-0.264	-0.264	0.000	0.000	0.000	0.000
284	E	291	MET	0	0.019	0.029	24.531	-0.540	-0.540	0.000	0.000	0.000	0.000
285	E	292	ILE	0	0.021	0.010	24.576	-0.481	-0.481	0.000	0.000	0.000	0.000
286	E	293	LEU	0	0.028	0.012	24.812	-0.340	-0.340	0.000	0.000	0.000	0.000
287	E	294	SER	0	-0.018	-0.021	22.535	-0.317	-0.317	0.000	0.000	0.000	0.000
288	E	295	SER	0	0.003	-0.002	20.840	-0.760	-0.760	0.000	0.000	0.000	0.000
289	E	296	THR	0	-0.059	-0.033	20.316	-0.333	-0.333	0.000	0.000	0.000	0.000
290	E	297	LEU	0	-0.030	-0.010	20.555	-0.288	-0.288	0.000	0.000	0.000	0.000
291	E	298	MET	0	-0.004	0.005	15.515	-0.738	-0.738	0.000	0.000	0.000	0.000
292	E	299	LEU	0	-0.017	-0.005	16.031	-0.668	-0.668	0.000	0.000	0.000	0.000
293	E	300	ASN	0	0.020	-0.022	16.982	-0.257	-0.257	0.000	0.000	0.000	0.000
294	E	301	HIS	0	-0.038	-0.009	11.640	0.484	0.484	0.000	0.000	0.000	0.000
295	E	302	LEU	0	-0.059	-0.029	11.249	-0.962	-0.962	0.000	0.000	0.000	0.000
296	E	303	GLY	0	-0.027	-0.015	13.090	-0.503	-0.503	0.000	0.000	0.000	0.000
297	E	304	LEU	0	-0.023	0.015	15.240	0.383	0.383	0.000	0.000	0.000	0.000
298	E	305	ASN	0	-0.030	-0.046	17.697	0.546	0.546	0.000	0.000	0.000	0.000
299	E	306	GLU	-1	-0.790	-0.879	19.882	-11.789	-11.789	0.000	0.000	0.000	0.000
300	E	307	TYR	0	-0.011	-0.024	20.070	0.236	0.236	0.000	0.000	0.000	0.000
301	E	308	ALA	0	-0.010	0.014	21.441	0.225	0.225	0.000	0.000	0.000	0.000
302	E	309	THR	0	-0.036	-0.018	23.389	0.354	0.354	0.000	0.000	0.000	0.000
303	E	310	ARG	1	0.794	0.865	26.472	9.572	9.572	0.000	0.000	0.000	0.000
304	E	311	ILE	0	0.041	0.021	23.891	0.270	0.270	0.000	0.000	0.000	0.000
305	E	312	SER	0	-0.013	-0.005	26.935	0.314	0.314	0.000	0.000	0.000	0.000
306	E	313	LYS	1	0.837	0.891	28.642	8.173	8.173	0.000	0.000	0.000	0.000
307	E	314	ALA	0	0.035	0.017	30.953	0.253	0.253	0.000	0.000	0.000	0.000
308	E	315	VAL	0	0.017	0.013	29.896	0.199	0.199	0.000	0.000	0.000	0.000
309	E	316	HIS	0	-0.018	-0.014	30.553	0.404	0.404	0.000	0.000	0.000	0.000
310	E	317	GLU	-1	-0.888	-0.929	34.529	-7.314	-7.314	0.000	0.000	0.000	0.000
311	E	318	THR	0	-0.003	-0.020	35.752	0.119	0.119	0.000	0.000	0.000	0.000
312	E	319	ILE	0	-0.050	-0.011	35.730	0.151	0.151	0.000	0.000	0.000	0.000
313	E	320	ALA	0	-0.084	-0.041	38.303	0.173	0.173	0.000	0.000	0.000	0.000
314	E	321	GLU	-1	-0.844	-0.899	40.442	-6.723	-6.723	0.000	0.000	0.000	0.000
315	E	322	GLY	0	0.035	0.025	42.197	-0.047	-0.047	0.000	0.000	0.000	0.000
316	E	323	LYS	1	0.832	0.899	43.538	6.241	6.241	0.000	0.000	0.000	0.000
317	E	324	HIS	0	0.075	0.024	40.063	-0.080	-0.080	0.000	0.000	0.000	0.000
318	E	325	THR	0	0.027	0.027	39.382	-0.226	-0.226	0.000	0.000	0.000	0.000
319	E	326	THR	0	0.049	0.018	36.873	0.141	0.141	0.000	0.000	0.000	0.000
320	E	327	ARG	1	0.919	0.948	39.795	7.010	7.010	0.000	0.000	0.000	0.000
321	E	328	ASP	-1	-0.861	-0.911	37.845	-7.564	-7.564	0.000	0.000	0.000	0.000
322	E	329	ILE	0	0.011	0.006	37.720	0.035	0.035	0.000	0.000	0.000	0.000
323	E	330	GLY	0	-0.101	-0.048	41.448	0.091	0.091	0.000	0.000	0.000	0.000
324	E	331	GLY	0	0.026	0.034	43.137	0.146	0.146	0.000	0.000	0.000	0.000
325	E	332	SER	0	-0.059	-0.048	44.198	0.025	0.025	0.000	0.000	0.000	0.000
326	E	333	SER	0	-0.041	-0.005	41.194	0.075	0.075	0.000	0.000	0.000	0.000
327	E	334	SER	0	-0.007	-0.023	39.591	-0.135	-0.135	0.000	0.000	0.000	0.000
328	E	335	THR	0	-0.026	-0.017	33.744	-0.039	-0.039	0.000	0.000	0.000	0.000
329	E	336	THR	0	0.029	-0.004	35.174	-0.221	-0.221	0.000	0.000	0.000	0.000
330	E	337	ASP	-1	-0.851	-0.891	36.216	-7.065	-7.065	0.000	0.000	0.000	0.000
331	E	338	PHE	0	0.015	-0.001	33.200	-0.046	-0.046	0.000	0.000	0.000	0.000
332	E	339	THR	0	-0.020	-0.011	30.913	-0.183	-0.183	0.000	0.000	0.000	0.000
333	E	340	ASN	0	-0.001	-0.009	33.454	-0.225	-0.225	0.000	0.000	0.000	0.000
334	E	341	GLU	-1	-0.822	-0.907	35.654	-7.330	-7.330	0.000	0.000	0.000	0.000
335	E	342	ILE	0	0.000	0.013	30.812	-0.039	-0.039	0.000	0.000	0.000	0.000
336	E	343	ILE	0	-0.004	-0.018	30.454	-0.078	-0.078	0.000	0.000	0.000	0.000
337	E	344	ASN	0	-0.081	-0.037	32.751	0.016	0.016	0.000	0.000	0.000	0.000
338	E	345	LYS	1	0.810	0.902	35.126	7.304	7.304	0.000	0.000	0.000	0.000
339	E	346	LEU	0	-0.014	-0.006	29.205	-0.037	-0.037	0.000	0.000	0.000	0.000
340	E	347	SER	0	-0.064	-0.021	32.541	-0.020	-0.020	0.000	0.000	0.000	0.000
341	E	348	THR	0	0.018	0.009	34.071	0.029	0.029	0.000	0.000	0.000	0.000
342	E	349	MET	0	-0.073	0.003	32.584	0.034	0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:8:ARG)