FMO DATABASE

FMODB ID: VKQM1

Calculation Name: 3BA1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BA1

Chain ID: A

ChEMBL ID:

UniProt ID: Q65CJ7

Base Structure: X-ray

Registration Date: 2023-09-27

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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4284974.784236
FMO2-HF: Nuclear repulsion	4166044.592188
FMO2-HF: Total energy	-118930.192049
FMO2-MP2: Total energy	-119277.979368

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
46.017	47.644	-0.014	-0.71	-0.904	0.004

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.953 / q_NPA : -0.979

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	4	ILE	0	0.029	0.016	3.861	-3.216	-1.589	-0.014	-0.710	-0.904	0.004
4	A	5	GLY	0	0.020	0.024	6.159	-1.609	-1.609	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.012	-0.003	8.838	-1.362	-1.362	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.004	0.002	12.422	-0.109	-0.109	0.000	0.000	0.000	0.000
7	A	8	MET	0	-0.004	0.014	15.536	-0.617	-0.617	0.000	0.000	0.000	0.000
8	A	9	MET	0	0.009	-0.002	18.511	0.125	0.125	0.000	0.000	0.000	0.000
9	A	10	CYS	0	-0.027	-0.021	21.573	-0.339	-0.339	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.051	0.037	23.262	0.334	0.334	0.000	0.000	0.000	0.000
11	A	12	MET	0	-0.063	-0.028	22.107	-0.424	-0.424	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.033	0.002	24.341	-0.368	-0.368	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.040	0.022	23.178	0.359	0.359	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.028	-0.018	22.378	0.489	0.489	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.017	0.009	19.350	0.474	0.474	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.828	-0.909	18.734	15.007	15.007	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.007	-0.010	17.483	0.690	0.690	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.798	-0.871	17.216	16.082	16.082	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.009	0.009	14.475	0.952	0.952	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.754	-0.855	12.875	20.039	20.039	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.737	0.854	12.613	-14.052	-14.052	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.712	0.839	10.716	-17.223	-17.223	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.011	-0.004	8.344	1.976	1.976	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.913	0.968	6.580	-34.578	-34.578	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.035	-0.011	8.964	-0.905	-0.905	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.001	-0.004	10.235	-0.423	-0.423	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.761	0.831	14.629	-17.537	-17.537	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.038	0.035	18.412	-0.230	-0.230	0.000	0.000	0.000	0.000
29	A	30	TRP	0	0.011	0.000	20.461	-0.310	-0.310	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.064	-0.040	20.110	-0.242	-0.242	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.034	-0.010	18.866	0.223	0.223	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.001	-0.007	22.291	-0.340	-0.340	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.030	0.012	23.418	-0.481	-0.481	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.007	-0.007	21.850	0.163	0.163	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.819	0.867	21.154	-11.165	-11.165	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.894	-0.938	21.314	14.779	14.779	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.012	0.000	15.327	0.817	0.817	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.004	-0.009	16.704	1.017	1.017	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.011	-0.004	16.532	0.798	0.798	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.037	-0.016	15.634	0.895	0.895	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.042	-0.012	11.449	3.730	3.730	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.050	0.028	12.111	1.126	1.126	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.847	-0.907	9.785	22.955	22.955	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.060	-0.035	7.543	3.947	3.947	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.069	-0.027	8.021	1.535	1.535	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.881	0.912	5.797	-28.114	-28.114	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.008	0.004	10.799	-1.139	-1.139	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.001	0.010	13.709	0.377	0.377	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.018	0.008	16.756	-0.387	-0.387	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.033	0.015	19.207	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.023	-0.011	22.850	0.103	0.103	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.050	0.029	26.474	0.016	0.016	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.072	-0.013	28.934	-0.150	-0.150	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.045	0.012	25.772	-0.186	-0.186	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.031	0.006	23.627	0.225	0.225	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.001	-0.007	21.326	0.484	0.484	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.811	-0.893	23.272	11.286	11.286	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.059	0.004	24.212	0.439	0.439	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.824	-0.859	24.624	11.371	11.371	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.024	-0.022	19.946	0.535	0.535	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.023	-0.018	19.945	0.732	0.732	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.789	-0.893	19.733	12.485	12.485	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.079	-0.029	20.004	0.363	0.363	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.044	-0.016	14.872	0.919	0.919	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.028	0.011	14.985	0.139	0.139	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.833	0.901	10.594	-22.587	-22.587	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.032	0.004	11.910	1.155	1.155	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.784	-0.853	10.423	22.402	22.402	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.044	-0.019	13.902	-0.961	-0.961	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.028	0.018	16.367	0.526	0.526	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.019	-0.020	18.667	-0.176	-0.176	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.024	-0.010	20.421	0.135	0.135	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.034	-0.009	23.538	-0.162	-0.162	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.045	-0.039	25.140	-0.533	-0.533	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.036	0.034	27.880	0.196	0.196	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.011	0.009	30.469	-0.105	-0.105	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.040	-0.004	25.717	0.383	0.383	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.783	-0.862	29.075	9.430	9.430	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.820	0.917	27.859	-9.659	-9.659	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.003	-0.009	23.729	0.462	0.462	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.807	-0.892	26.032	9.929	9.929	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.014	-0.010	25.891	0.349	0.349	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.006	0.016	26.772	0.118	0.118	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.768	0.877	24.181	-11.229	-11.229	0.000	0.000	0.000	0.000
85	A	86	CYS	0	-0.070	-0.043	22.543	0.538	0.538	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.962	-0.980	22.720	10.916	10.916	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.821	-0.891	24.633	11.449	11.449	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.773	0.881	20.007	-12.385	-12.385	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.003	0.009	19.976	0.593	0.593	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.056	-0.013	17.598	0.548	0.548	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.875	0.919	17.495	-14.081	-14.081	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.050	0.016	19.731	0.249	0.249	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.005	0.013	20.313	-0.345	-0.345	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.012	0.000	22.877	0.209	0.209	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.012	0.008	25.397	0.184	0.184	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.009	0.003	27.489	-0.374	-0.374	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.757	-0.832	30.669	8.887	8.887	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.009	-0.017	28.842	-0.252	-0.252	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.041	0.009	31.177	0.047	0.047	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.083	-0.049	34.083	-0.145	-0.145	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.808	-0.895	37.264	7.486	7.486	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.772	-0.833	35.785	8.318	8.318	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.005	0.000	36.731	-0.171	-0.171	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.022	-0.015	39.488	-0.193	-0.193	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.815	-0.897	42.024	6.890	6.890	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.026	0.001	40.303	-0.197	-0.197	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.005	0.005	43.291	-0.148	-0.148	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.002	-0.002	45.408	-0.186	-0.186	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.016	0.007	46.571	-0.154	-0.154	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.022	-0.012	44.003	-0.150	-0.150	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.019	0.015	48.103	-0.152	-0.152	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.028	-0.013	50.596	-0.168	-0.168	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.017	-0.012	49.847	-0.135	-0.135	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.051	0.034	51.021	-0.113	-0.113	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.028	-0.006	53.569	-0.153	-0.153	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.886	0.918	55.613	-5.459	-5.459	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.852	0.903	55.617	-5.537	-5.537	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.056	0.049	52.160	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	120	CYS	0	0.023	0.013	49.845	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.831	-0.892	52.599	5.861	5.861	0.000	0.000	0.000	0.000
121	A	122	CYS	0	-0.039	-0.021	56.094	-0.111	-0.111	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.796	-0.858	52.643	5.984	5.984	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.884	0.901	51.970	-6.035	-6.035	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.098	-0.049	55.808	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.015	0.001	58.028	-0.086	-0.086	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.828	0.878	50.839	-6.146	-6.146	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.886	0.956	57.282	-5.324	-5.324	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.009	0.001	59.720	-0.088	-0.088	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.018	-0.005	62.392	-0.105	-0.105	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.018	-0.024	62.070	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.846	0.919	64.823	-4.907	-4.907	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.031	-0.018	66.880	-0.060	-0.060	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.055	0.040	68.708	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.872	-0.909	66.462	4.771	4.771	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.000	-0.005	59.751	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.842	0.922	60.870	-5.214	-5.214	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.031	0.005	63.800	0.067	0.067	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.046	-0.011	59.940	0.051	0.051	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.017	-0.005	59.366	-0.098	-0.098	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.877	0.932	59.529	-4.965	-4.965	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.052	0.025	52.611	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.049	0.007	57.907	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.002	0.018	58.776	-0.120	-0.120	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.837	0.929	57.756	-5.248	-5.248	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.850	0.921	57.576	-5.110	-5.110	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.032	0.013	51.437	0.039	0.039	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.054	0.032	52.638	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.034	-0.013	46.484	0.096	0.096	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.032	0.009	45.581	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.033	0.009	43.531	0.170	0.170	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.001	0.015	43.758	0.092	0.092	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.032	-0.031	40.837	0.015	0.015	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.810	0.856	33.613	-8.751	-8.751	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.080	0.042	36.625	-0.087	-0.087	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.050	0.019	40.609	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.020	-0.015	43.326	-0.155	-0.155	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.055	0.042	41.727	-0.118	-0.118	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.013	-0.006	43.793	-0.081	-0.081	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.003	-0.006	46.133	-0.143	-0.143	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.879	-0.948	45.208	6.663	6.663	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.718	0.829	42.294	-7.215	-7.215	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.001	-0.008	49.215	-0.119	-0.119	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.803	-0.900	51.958	5.727	5.727	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.046	-0.007	52.389	-0.126	-0.126	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.048	-0.027	51.099	-0.066	-0.066	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.880	-0.956	56.154	5.170	5.170	0.000	0.000	0.000	0.000
167	A	168	CYS	0	-0.078	-0.025	55.061	-0.079	-0.079	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.016	-0.008	56.201	0.063	0.063	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.016	0.033	51.398	0.039	0.039	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.027	0.006	53.716	-0.108	-0.108	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.012	-0.002	48.788	0.161	0.161	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.052	0.037	47.398	-0.071	-0.071	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.018	-0.048	46.367	0.239	0.239	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.982	0.999	42.384	-7.078	-7.078	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.004	0.006	47.101	-0.061	-0.061	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.986	1.025	48.414	-5.503	-5.503	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.920	0.968	43.599	-6.788	-6.788	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.029	-0.038	48.376	-0.103	-0.103	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.028	-0.008	45.968	-0.156	-0.156	0.000	0.000	0.000	0.000
180	A	181	THR	0	0.035	0.033	49.927	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.024	-0.011	51.873	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.082	-0.053	48.942	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.005	-0.013	54.156	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.076	-0.048	50.301	0.027	0.027	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.019	0.008	53.569	-0.138	-0.138	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.006	0.005	53.219	0.122	0.122	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.007	-0.012	53.447	0.091	0.091	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.039	0.019	49.430	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.064	0.038	52.534	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.887	-0.937	55.880	5.286	5.286	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.001	-0.003	51.277	-0.054	-0.054	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.028	0.005	54.464	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.026	0.007	55.894	-0.072	-0.072	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.123	-0.062	58.436	-0.167	-0.167	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.024	-0.037	55.253	0.064	0.064	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.870	-0.911	57.304	5.138	5.138	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.037	-0.019	51.856	0.024	0.024	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.013	0.014	50.615	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	200	VAL	0	0.006	-0.004	45.585	0.069	0.069	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.002	0.003	42.601	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.007	-0.001	41.976	0.101	0.101	0.000	0.000	0.000	0.000
202	A	203	CYS	0	-0.062	-0.020	40.697	0.050	0.050	0.000	0.000	0.000	0.000
203	A	204	PRO	0	0.045	0.009	35.847	0.085	0.085	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.015	0.044	35.904	-0.204	-0.204	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.015	-0.021	36.125	0.191	0.191	0.000	0.000	0.000	0.000
206	A	207	PRO	0	0.064	0.028	37.114	-0.117	-0.117	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.919	-0.964	40.187	7.329	7.329	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.077	-0.041	40.347	-0.120	-0.120	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.003	-0.013	40.317	0.051	0.051	0.000	0.000	0.000	0.000
210	A	211	HIS	0	-0.111	-0.071	42.390	-0.239	-0.239	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.020	0.000	44.740	-0.154	-0.154	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.055	-0.026	46.911	-0.156	-0.156	0.000	0.000	0.000	0.000
213	A	214	ASN	0	0.119	0.056	48.949	0.005	0.005	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.838	0.887	50.864	-5.461	-5.461	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.944	-0.965	54.261	5.449	5.449	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.007	-0.014	51.386	-0.081	-0.081	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.022	-0.002	50.904	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.772	-0.881	54.757	5.294	5.294	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.058	-0.018	57.336	-0.098	-0.098	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.042	-0.008	53.550	-0.041	-0.041	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.069	0.050	57.466	-0.066	-0.066	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.043	0.002	59.342	0.048	0.048	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.750	0.858	60.919	-5.017	-5.017	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.050	0.060	57.785	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.074	-0.044	52.419	0.013	0.013	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.037	0.029	48.575	0.028	0.028	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.025	-0.018	46.016	0.017	0.017	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.000	-0.017	42.325	0.100	0.100	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.039	0.018	40.462	0.029	0.029	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.015	0.024	38.553	0.179	0.179	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.814	0.858	32.193	-8.651	-8.651	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.081	0.065	38.531	-0.202	-0.202	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.044	0.019	37.965	-0.170	-0.170	0.000	0.000	0.000	0.000
234	A	235	HIS	0	-0.063	-0.023	39.173	-0.081	-0.081	0.000	0.000	0.000	0.000
235	A	236	VAL	0	-0.062	-0.046	42.864	-0.181	-0.181	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.812	-0.901	45.241	6.339	6.339	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.826	-0.919	43.872	6.994	6.994	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.001	-0.012	46.934	-0.104	-0.104	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.713	-0.840	50.013	5.484	5.484	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.014	0.006	48.079	-0.110	-0.110	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.026	-0.020	49.502	-0.092	-0.092	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.063	-0.053	52.202	-0.111	-0.111	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.041	0.010	54.906	-0.112	-0.112	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.052	-0.026	51.810	-0.093	-0.093	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.056	-0.031	55.430	-0.073	-0.073	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.847	-0.886	57.935	5.274	5.274	0.000	0.000	0.000	0.000
247	A	248	GLY	0	-0.035	-0.007	59.781	-0.093	-0.093	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.690	0.806	56.705	-5.508	-5.508	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.004	0.010	53.082	0.013	0.013	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.018	0.001	57.603	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.005	-0.020	55.197	-0.038	-0.038	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.001	0.000	49.959	0.020	0.020	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.015	0.005	48.364	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.032	-0.019	44.847	0.045	0.045	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.745	-0.880	38.879	7.940	7.940	0.000	0.000	0.000	0.000
256	A	257	VAL	0	-0.037	0.000	37.569	0.217	0.217	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.013	-0.009	39.283	-0.248	-0.248	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.912	-0.954	39.174	7.435	7.435	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.812	0.862	38.382	-7.442	-7.442	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.799	-0.858	35.260	8.626	8.626	0.000	0.000	0.000	0.000
261	A	262	PRO	0	-0.054	-0.042	34.515	0.246	0.246	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.841	-0.884	37.418	7.494	7.494	0.000	0.000	0.000	0.000
263	A	264	VAL	0	0.006	-0.005	40.607	0.003	0.003	0.000	0.000	0.000	0.000
264	A	265	PRO	0	0.008	0.003	43.792	-0.089	-0.089	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.863	-0.935	46.977	6.501	6.501	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.883	0.956	49.002	-5.668	-5.668	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.027	0.000	47.598	-0.133	-0.133	0.000	0.000	0.000	0.000
268	A	269	PHE	0	-0.017	-0.008	45.308	-0.048	-0.048	0.000	0.000	0.000	0.000
269	A	270	GLY	0	-0.044	-0.009	50.951	-0.051	-0.051	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.029	-0.007	53.729	-0.143	-0.143	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.788	-0.863	54.389	5.396	5.396	0.000	0.000	0.000	0.000
272	A	273	ASN	0	-0.049	-0.037	55.918	0.046	0.046	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.019	0.016	50.479	0.029	0.029	0.000	0.000	0.000	0.000
274	A	275	VAL	0	-0.038	-0.022	46.984	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	276	LEU	0	0.004	0.008	45.444	0.051	0.051	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.035	-0.012	41.354	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	278	PRO	0	0.000	-0.003	37.411	0.010	0.010	0.000	0.000	0.000	0.000
278	A	279	HIS	0	-0.064	-0.033	34.270	0.316	0.316	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.038	-0.043	35.159	0.289	0.289	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.013	-0.004	37.131	0.006	0.006	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.007	-0.004	32.248	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.010	-0.010	32.906	0.334	0.334	0.000	0.000	0.000	0.000
283	A	284	THR	0	-0.014	-0.008	34.378	0.054	0.054	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.014	-0.014	31.116	0.303	0.303	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.870	-0.946	30.617	9.065	9.065	0.000	0.000	0.000	0.000
286	A	287	THR	0	0.002	-0.017	30.632	0.370	0.370	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.873	0.926	28.600	-9.297	-9.297	0.000	0.000	0.000	0.000
288	A	289	LYS	1	0.794	0.901	24.744	-11.220	-11.220	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.041	0.016	25.676	0.493	0.493	0.000	0.000	0.000	0.000
290	A	291	MET	0	-0.046	-0.017	25.984	0.189	0.189	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.002	0.002	22.406	0.414	0.414	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.754	-0.863	21.426	12.803	12.803	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.005	0.011	21.330	0.498	0.498	0.000	0.000	0.000	0.000
294	A	295	VAL	0	-0.011	0.003	18.987	0.339	0.339	0.000	0.000	0.000	0.000
295	A	296	VAL	0	0.022	0.002	16.169	0.662	0.662	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.038	0.019	16.817	0.778	0.778	0.000	0.000	0.000	0.000
297	A	298	ASN	0	-0.039	-0.048	18.269	0.173	0.173	0.000	0.000	0.000	0.000
298	A	299	LEU	0	0.024	0.020	13.849	0.421	0.421	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.821	-0.908	13.298	18.436	18.436	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.094	-0.028	14.146	0.456	0.456	0.000	0.000	0.000	0.000
301	A	302	HIS	0	0.022	-0.009	12.132	-0.683	-0.683	0.000	0.000	0.000	0.000
302	A	303	PHE	0	-0.039	-0.020	9.156	0.649	0.649	0.000	0.000	0.000	0.000
303	A	304	SER	0	-0.062	-0.044	9.930	1.204	1.204	0.000	0.000	0.000	0.000
304	A	305	GLY	0	-0.003	0.005	12.546	-0.645	-0.645	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.861	0.946	14.891	-17.799	-17.799	0.000	0.000	0.000	0.000
306	A	307	PRO	0	-0.005	-0.019	17.995	0.108	0.108	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.004	0.006	17.436	0.091	0.091	0.000	0.000	0.000	0.000
308	A	309	LEU	0	-0.018	0.000	20.828	-0.527	-0.527	0.000	0.000	0.000	0.000
309	A	310	THR	0	-0.025	-0.031	23.177	-0.399	-0.399	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.021	-0.005	22.833	0.137	0.137	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.048	-0.021	24.400	-0.445	-0.445	0.000	0.000	0.000	0.000
312	A	313	VAL	0	0.010	0.022	22.818	0.102	0.102	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)