FMO DATABASE

FMODB ID: J3J69

Calculation Name: 3GA2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GA2

Chain ID: A

ChEMBL ID:

UniProt ID: P96724

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3108609.081682
FMO2-HF: Nuclear repulsion	3014181.054463
FMO2-HF: Total energy	-94428.027219
FMO2-MP2: Total energy	-94703.481832

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-41.454	-33.538	34.612	-17.072	-25.458	-0.116

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : 0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	VAL	0	0.029	0.019	2.672	-5.129	-1.681	1.612	-2.209	-2.851	-0.004
4	A	4	PHE	0	-0.045	-0.021	4.462	0.462	0.616	-0.001	-0.024	-0.130	0.000
5	A	5	ASP	-1	-0.909	-0.964	7.603	-0.074	-0.074	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.051	-0.017	9.652	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	HIS	1	0.765	0.862	12.190	0.107	0.107	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.974	0.993	14.306	0.039	0.039	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.052	0.005	12.955	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.822	-0.886	18.421	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.092	-0.041	19.757	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.907	0.953	23.281	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.920	0.945	26.962	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.877	-0.946	26.911	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.023	0.019	26.426	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.833	-0.897	24.051	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.053	0.016	21.380	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.005	0.004	22.054	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.042	-0.013	23.590	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.003	-0.005	17.486	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.012	-0.025	18.940	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.001	-0.007	20.255	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.002	-0.005	20.238	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.029	-0.007	14.301	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.966	0.980	17.460	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.061	-0.030	19.753	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.902	0.956	13.552	0.170	0.170	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.012	0.012	15.681	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.007	0.019	15.087	0.014	0.014	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.007	-0.007	15.333	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.036	-0.032	17.826	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.051	-0.019	13.875	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.004	-0.008	16.263	0.016	0.016	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.060	-0.029	12.954	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.040	0.029	16.155	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.009	-0.008	16.589	0.013	0.013	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.887	-0.945	16.821	0.083	0.083	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.073	-0.046	16.275	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.049	-0.019	11.619	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.010	-0.006	10.681	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.010	-0.009	8.919	0.115	0.115	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.026	-0.015	10.284	0.025	0.025	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.037	0.018	7.569	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.024	-0.010	9.487	-0.068	-0.068	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.042	-0.017	8.940	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.788	-0.895	11.922	0.115	0.115	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.053	-0.045	14.002	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.022	0.041	16.544	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.041	-0.073	19.300	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.054	-0.041	19.804	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.930	-0.947	25.170	0.027	0.027	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.036	-0.060	26.237	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.848	-0.913	28.183	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.002	0.018	30.771	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.869	-0.921	26.137	0.026	0.026	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.037	-0.014	24.601	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.000	-0.032	20.915	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.020	0.002	18.996	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.030	-0.019	15.048	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.065	0.003	11.247	0.032	0.032	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.039	-0.014	11.493	-0.067	-0.067	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.026	0.009	5.695	0.146	0.146	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.031	-0.002	9.274	-0.206	-0.206	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.030	0.004	7.030	0.259	0.259	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.041	-0.021	10.202	-0.152	-0.152	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.774	-0.874	12.281	0.190	0.190	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.027	-0.018	13.643	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.917	-0.942	15.186	0.061	0.061	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.017	-0.051	18.605	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.737	0.859	17.050	-0.130	-0.130	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.877	-0.906	17.874	0.031	0.031	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.062	-0.046	13.941	0.023	0.023	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.003	0.005	10.080	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.751	-0.847	6.107	-2.042	-2.042	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.781	0.871	10.389	0.191	0.191	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.015	0.029	5.989	0.033	0.033	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.011	-0.010	9.313	0.153	0.153	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.035	-0.011	9.823	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.017	0.003	11.697	0.021	0.021	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.040	0.016	15.428	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.859	0.942	17.754	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.036	0.000	17.710	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.020	-0.019	20.492	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.048	0.008	22.398	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.026	-0.015	25.603	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.014	0.000	26.646	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.007	0.007	25.845	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.001	-0.013	27.059	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.033	0.018	25.888	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.014	-0.016	21.646	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.024	0.002	19.880	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.095	0.043	15.724	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.029	-0.025	15.868	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.943	0.982	17.321	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.789	-0.870	15.161	0.115	0.115	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.014	-0.005	11.102	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.029	-0.005	11.194	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.011	0.016	11.682	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.047	0.005	8.558	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.023	-0.016	6.458	0.040	0.040	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.812	-0.892	6.268	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.027	0.007	6.719	0.023	0.023	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.060	0.012	3.113	-1.267	-0.204	0.095	-0.380	-0.778	0.001
104	A	104	LYS	1	0.827	0.904	1.892	-11.067	-14.034	11.788	-4.583	-4.237	-0.042
105	A	105	LYS	1	0.799	0.883	3.296	2.129	2.864	0.202	-0.106	-0.830	0.000
106	A	106	LEU	0	-0.074	-0.005	2.232	-0.473	1.226	3.562	-1.498	-3.763	0.001
107	A	107	GLU	-1	-0.902	-0.957	1.837	-11.266	-12.969	10.572	-5.165	-3.704	-0.059
108	A	108	THR	0	-0.086	-0.061	4.611	0.901	1.057	-0.001	-0.036	-0.118	0.000
109	A	109	GLU	-1	-0.859	-0.950	2.509	-6.958	-3.768	2.476	-1.901	-3.766	-0.016
110	A	110	PRO	0	-0.007	-0.004	3.042	-0.833	-0.987	1.241	0.255	-1.343	0.001
111	A	111	ASP	-1	-0.788	-0.882	4.950	0.165	0.246	-0.001	-0.010	-0.070	0.000
112	A	112	VAL	0	-0.024	-0.010	7.532	-0.229	-0.229	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.006	-0.001	2.816	-1.323	-1.247	2.323	-0.628	-1.772	0.007
114	A	114	LEU	0	-0.007	-0.007	9.005	-0.209	-0.209	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.011	-0.020	8.809	0.019	0.019	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.800	-0.911	13.611	0.100	0.100	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.015	-0.012	17.028	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.010	-0.022	18.115	0.015	0.015	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.004	-0.003	16.594	0.018	0.018	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.012	-0.033	17.362	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.001	0.017	19.805	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.020	-0.006	21.363	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.022	-0.024	23.288	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.020	-0.007	22.959	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	HIS	1	0.772	0.910	20.843	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	126	MET	0	0.028	0.020	15.179	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.001	0.011	18.246	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.028	-0.005	13.764	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.045	0.037	12.649	0.021	0.021	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.011	-0.006	11.778	0.038	0.038	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.035	-0.014	12.420	-0.053	-0.053	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.056	0.018	8.943	-0.071	-0.071	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.031	0.022	7.740	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.049	-0.032	7.481	-0.183	-0.183	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.014	-0.016	6.864	-0.099	-0.099	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.012	0.003	3.121	-1.700	-0.814	0.149	-0.249	-0.786	0.002
137	A	137	GLY	0	-0.032	-0.002	2.845	-2.445	-1.699	0.546	-0.454	-0.839	-0.006
138	A	138	LYS	1	0.809	0.915	3.101	-0.913	-0.407	0.049	-0.084	-0.471	-0.001
139	A	139	PRO	0	0.010	0.007	5.503	0.182	0.182	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.015	-0.017	7.968	0.189	0.189	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.010	0.013	10.360	-0.104	-0.104	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.003	0.003	13.857	0.053	0.053	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.004	-0.004	16.461	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.027	0.027	18.867	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.855	0.927	19.787	-0.145	-0.145	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.052	-0.030	23.937	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.016	-0.018	25.501	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.034	-0.015	24.247	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.843	0.921	27.486	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.022	0.020	25.721	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.839	0.885	30.304	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.021	0.019	33.256	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.004	0.013	32.612	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.813	-0.887	33.266	0.033	0.033	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.001	0.001	30.395	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.060	0.032	32.426	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.025	-0.007	33.118	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.012	0.020	30.029	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.778	-0.878	32.980	0.032	0.032	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.048	-0.032	33.650	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.924	-0.972	33.467	0.038	0.038	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.039	-0.031	28.726	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.046	0.013	27.237	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.008	0.031	28.224	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.020	-0.030	27.264	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.012	-0.030	29.074	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.818	-0.899	26.991	0.050	0.050	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.043	-0.029	25.883	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.026	-0.011	28.044	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.007	-0.014	28.595	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.815	-0.886	30.442	0.014	0.014	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.015	0.017	32.569	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.854	-0.906	24.966	0.013	0.013	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.013	-0.001	25.048	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.011	-0.019	24.229	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.025	-0.005	22.834	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.801	0.889	23.734	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.016	0.010	24.861	0.009	0.009	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.021	-0.002	22.915	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.799	0.891	26.875	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.025	-0.002	23.046	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.861	0.936	26.378	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.889	0.936	29.081	-0.040	-0.040	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.801	-0.882	32.785	0.035	0.035	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.084	-0.043	29.997	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.948	0.977	29.817	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.035	0.028	28.603	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.023	-0.003	21.719	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.027	-0.026	23.848	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.034	0.047	18.692	0.010	0.010	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.012	-0.017	19.172	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	192	CYS	0	0.018	0.041	16.112	0.025	0.025	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.011	0.002	13.198	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.016	0.005	11.353	-0.047	-0.047	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.010	-0.010	8.542	0.051	0.051	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.037	0.027	12.241	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.687	-0.780	14.485	0.051	0.051	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.009	-0.017	17.908	0.022	0.022	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.841	-0.914	20.334	0.064	0.064	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.017	-0.017	16.771	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.026	-0.035	16.491	0.029	0.029	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.056	-0.033	17.478	0.020	0.020	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.046	0.020	20.314	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.013	0.019	13.808	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.031	-0.035	17.672	0.016	0.016	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.013	-0.008	19.024	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.028	-0.015	19.202	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.008	0.006	15.232	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.050	-0.008	19.507	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.021	0.005	22.674	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.041	0.000	25.431	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.766	-0.862	26.681	0.053	0.053	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.096	-0.064	24.328	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.813	0.913	25.036	-0.078	-0.078	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.014	0.017	20.267	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.047	0.030	17.316	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.050	0.016	17.372	0.014	0.014	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.063	0.035	12.764	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.010	0.002	14.770	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.788	0.889	16.202	-0.106	-0.106	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.014	0.010	16.174	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.030	0.017	13.694	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.832	-0.911	15.356	0.072	0.072	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.002	0.001	18.676	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.786	-0.868	14.554	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.030	-0.036	15.288	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	227	HIS	0	-0.010	-0.008	17.676	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.011	0.011	19.925	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.042	0.018	15.490	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.845	0.932	19.759	-0.053	-0.053	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.046	-0.041	21.791	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.020	-0.010	21.405	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.028	-0.002	16.287	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.009	-0.002	23.181	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.893	0.946	26.400	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.071	-0.027	25.179	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	HIS	1	0.912	0.986	26.688	-0.020	-0.020	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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