FMO DATABASE

FMODB ID: MV62Z

Calculation Name: 4BLQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BLQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9MC14

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3437569.973202
FMO2-HF: Nuclear repulsion	3336113.49716
FMO2-HF: Total energy	-101456.476042
FMO2-MP2: Total energy	-101750.397522

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:12:ASN)

Summations of interaction energy for fragment #1(A:12:ASN)

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.
-32.563	-24.564	7.721	-6.324	-9.392	-0.032

Interaction energy analysis for fragmet #1(A:12:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.043

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	14	ILE	0	0.014	0.007	3.668	3.757	5.850	0.011	-0.937	-1.167	0.001
4	A	15	ILE	0	-0.007	0.002	5.984	-0.153	-0.153	0.000	0.000	0.000	0.000
5	A	16	ASP	-1	-0.858	-0.937	8.283	0.216	0.216	0.000	0.000	0.000	0.000
6	A	17	LEU	0	-0.011	-0.028	11.554	0.119	0.119	0.000	0.000	0.000	0.000
7	A	18	GLY	0	-0.003	0.009	14.033	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	19	PRO	0	0.056	0.026	15.573	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	20	ARG	1	0.909	0.961	14.107	-1.450	-1.450	0.000	0.000	0.000	0.000
10	A	21	VAL	0	-0.012	0.004	17.845	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	22	GLN	0	-0.015	-0.024	20.102	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	23	SER	0	0.034	0.023	20.454	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	24	LEU	0	0.037	0.026	21.522	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	25	MET	0	-0.063	-0.045	23.570	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.956	-0.965	26.025	0.433	0.433	0.000	0.000	0.000	0.000
16	A	27	GLN	0	-0.025	-0.016	24.432	0.005	0.005	0.000	0.000	0.000	0.000
17	A	28	LEU	0	-0.029	-0.023	26.362	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	29	ALA	0	-0.023	0.021	29.461	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	30	THR	0	-0.038	-0.020	32.290	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	31	THR	0	-0.013	-0.019	34.779	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	32	LYS	1	0.940	0.977	37.067	-0.237	-0.237	0.000	0.000	0.000	0.000
22	A	33	LEU	0	0.086	0.035	30.706	0.012	0.012	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.927	-0.964	34.460	0.223	0.223	0.000	0.000	0.000	0.000
24	A	35	GLU	-1	-0.936	-0.977	37.220	0.230	0.230	0.000	0.000	0.000	0.000
25	A	36	GLY	0	-0.121	-0.049	32.954	0.008	0.008	0.000	0.000	0.000	0.000
26	A	37	VAL	0	0.004	0.006	28.596	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.956	0.958	28.972	-0.324	-0.324	0.000	0.000	0.000	0.000
28	A	39	ASN	0	-0.018	-0.005	27.333	0.010	0.010	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.042	0.002	23.403	0.026	0.026	0.000	0.000	0.000	0.000
30	A	41	ASP	-1	-0.883	-0.942	19.323	1.089	1.089	0.000	0.000	0.000	0.000
31	A	42	MET	0	-0.086	-0.043	18.757	0.112	0.112	0.000	0.000	0.000	0.000
32	A	43	GLY	0	0.040	0.011	16.404	0.142	0.142	0.000	0.000	0.000	0.000
33	A	44	SER	0	0.012	-0.010	16.693	-0.174	-0.174	0.000	0.000	0.000	0.000
34	A	45	VAL	0	-0.050	-0.005	12.364	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.012	-0.002	12.597	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.937	-0.971	17.789	0.510	0.510	0.000	0.000	0.000	0.000
37	A	48	ILE	0	-0.002	-0.012	18.310	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	49	THR	0	-0.051	-0.018	22.035	0.034	0.034	0.000	0.000	0.000	0.000
39	A	50	THR	0	-0.018	-0.002	22.188	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	51	VAL	0	0.005	0.009	24.965	0.007	0.007	0.000	0.000	0.000	0.000
41	A	52	MET	0	0.001	0.013	27.271	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	53	VAL	0	-0.007	0.003	29.242	0.004	0.004	0.000	0.000	0.000	0.000
43	A	54	LEU	0	0.022	0.007	30.136	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	55	GLY	0	0.009	0.002	33.571	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	56	ASN	0	-0.010	-0.010	37.037	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	57	SER	0	0.010	0.007	36.152	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	58	ILE	0	0.013	0.009	32.699	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	59	LEU	0	0.001	0.000	28.212	0.004	0.004	0.000	0.000	0.000	0.000
49	A	60	GLY	0	-0.002	0.003	28.659	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	61	PHE	0	0.013	-0.010	23.697	0.010	0.010	0.000	0.000	0.000	0.000
51	A	62	HIS	0	0.007	-0.015	25.036	0.001	0.001	0.000	0.000	0.000	0.000
52	A	63	LYS	1	1.005	1.001	22.409	-0.427	-0.427	0.000	0.000	0.000	0.000
53	A	64	GLY	0	0.063	0.032	20.930	0.023	0.023	0.000	0.000	0.000	0.000
54	A	65	ASP	-1	-0.877	-0.924	21.689	0.539	0.539	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.002	-0.010	25.172	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	67	VAL	0	0.011	0.015	26.406	0.013	0.013	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.922	0.966	28.309	-0.291	-0.291	0.000	0.000	0.000	0.000
58	A	69	MET	0	-0.032	-0.004	31.838	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	70	VAL	0	0.019	0.003	34.105	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	71	ARG	1	0.955	0.971	37.083	-0.181	-0.181	0.000	0.000	0.000	0.000
61	A	72	PRO	0	-0.013	0.004	38.420	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	73	SER	0	0.032	0.005	41.407	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	74	VAL	0	0.001	0.022	42.296	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	75	SER	0	0.018	-0.014	40.732	0.010	0.010	0.000	0.000	0.000	0.000
65	A	76	ALA	0	0.055	0.014	35.838	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	77	ARG	1	0.908	0.960	36.680	-0.100	-0.100	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.892	-0.943	37.972	0.070	0.070	0.000	0.000	0.000	0.000
68	A	79	LEU	0	-0.071	-0.029	37.558	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	80	ILE	0	-0.053	-0.021	31.879	0.001	0.001	0.000	0.000	0.000	0.000
70	A	81	GLY	0	0.011	0.016	34.328	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	82	VAL	0	-0.051	-0.032	28.451	0.000	0.000	0.000	0.000	0.000	0.000
72	A	83	GLY	0	0.024	-0.008	28.333	0.020	0.020	0.000	0.000	0.000	0.000
73	A	84	TYR	0	-0.046	-0.015	26.406	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	85	ALA	0	0.043	0.016	22.770	0.029	0.029	0.000	0.000	0.000	0.000
75	A	86	THR	0	-0.042	-0.013	24.750	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.047	0.020	21.324	0.048	0.048	0.000	0.000	0.000	0.000
77	A	88	SER	0	0.029	0.016	22.558	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	89	ALA	0	0.015	-0.006	22.833	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.004	0.003	21.724	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	91	VAL	0	-0.062	-0.020	17.386	0.044	0.044	0.000	0.000	0.000	0.000
81	A	92	VAL	0	0.031	0.012	16.125	-0.092	-0.092	0.000	0.000	0.000	0.000
82	A	93	ARG	1	0.795	0.906	11.596	-0.695	-0.695	0.000	0.000	0.000	0.000
83	A	94	GLN	0	0.012	0.002	12.360	-0.117	-0.117	0.000	0.000	0.000	0.000
84	A	95	ARG	1	0.897	0.942	5.767	-2.114	-2.114	0.000	0.000	0.000	0.000
85	A	96	LEU	0	-0.022	-0.013	9.579	-0.500	-0.500	0.000	0.000	0.000	0.000
86	A	97	ILE	0	0.012	0.023	11.267	-0.138	-0.138	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.933	-0.966	10.684	-0.613	-0.613	0.000	0.000	0.000	0.000
88	A	99	HIS	1	0.825	0.915	7.617	2.396	2.396	0.000	0.000	0.000	0.000
89	A	100	LYS	1	0.926	0.965	11.494	0.705	0.705	0.000	0.000	0.000	0.000
90	A	101	ILE	0	-0.023	-0.007	9.708	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.898	-0.953	13.692	-0.409	-0.409	0.000	0.000	0.000	0.000
92	A	103	ALA	0	0.006	0.018	15.911	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	104	GLY	0	-0.024	-0.013	16.873	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	105	ALA	0	-0.018	-0.008	17.176	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.900	-0.963	16.133	-0.677	-0.677	0.000	0.000	0.000	0.000
96	A	107	LEU	0	-0.009	-0.005	19.137	0.043	0.043	0.000	0.000	0.000	0.000
97	A	108	ILE	0	-0.021	0.000	16.793	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	109	ILE	0	-0.014	-0.016	21.146	0.043	0.043	0.000	0.000	0.000	0.000
99	A	110	SER	0	-0.056	-0.059	24.726	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.069	0.023	26.578	0.028	0.028	0.000	0.000	0.000	0.000
101	A	112	THR	0	-0.025	-0.017	29.708	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	113	ALA	0	0.001	0.020	28.633	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	114	GLY	0	0.042	0.029	26.705	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	115	GLY	0	0.056	0.023	23.052	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.868	0.941	21.091	0.079	0.079	0.000	0.000	0.000	0.000
106	A	117	THR	0	-0.052	-0.011	18.634	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	118	VAL	0	0.019	0.014	17.321	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	119	LEU	0	0.026	0.006	16.937	-0.113	-0.113	0.000	0.000	0.000	0.000
109	A	120	THR	0	-0.036	-0.029	14.205	-0.116	-0.116	0.000	0.000	0.000	0.000
110	A	121	ASN	0	0.022	0.018	12.853	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	122	HIS	0	0.044	0.040	11.970	-0.253	-0.253	0.000	0.000	0.000	0.000
112	A	123	TYR	0	0.013	-0.012	11.752	-0.292	-0.292	0.000	0.000	0.000	0.000
113	A	124	ALA	0	0.017	0.008	8.962	-0.392	-0.392	0.000	0.000	0.000	0.000
114	A	125	ALA	0	0.044	0.015	7.135	-0.695	-0.695	0.000	0.000	0.000	0.000
115	A	126	GLN	0	-0.018	-0.007	6.952	-1.063	-1.063	0.000	0.000	0.000	0.000
116	A	127	MET	0	-0.051	-0.028	6.531	-0.651	-0.651	0.000	0.000	0.000	0.000
117	A	128	CYS	0	0.023	0.020	2.870	-0.872	0.082	0.995	-0.542	-1.407	0.002
118	A	129	ALA	0	-0.027	-0.007	2.142	-11.733	-12.018	3.762	-1.468	-2.009	-0.022
119	A	130	LYS	1	0.906	0.958	4.833	3.029	3.139	-0.001	-0.003	-0.105	0.000
120	A	131	GLY	0	0.002	-0.003	2.907	1.544	1.948	0.132	-0.225	-0.310	0.001
121	A	132	LEU	0	-0.072	-0.019	3.485	2.519	3.173	0.087	-0.163	-0.577	0.000
122	A	133	LYS	1	0.955	0.981	2.167	-30.541	-26.638	2.736	-2.949	-3.690	-0.014
123	A	134	VAL	0	-0.016	-0.006	4.030	-1.486	-1.320	-0.001	-0.037	-0.127	0.000
124	A	135	ALA	0	0.034	0.022	5.928	1.378	1.378	0.000	0.000	0.000	0.000
125	A	136	VAL	0	-0.024	-0.023	9.279	-0.577	-0.577	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.030	0.022	12.206	0.188	0.188	0.000	0.000	0.000	0.000
127	A	138	SER	0	-0.020	0.000	15.780	-0.177	-0.177	0.000	0.000	0.000	0.000
128	A	139	MET	0	-0.044	-0.021	18.571	0.051	0.051	0.000	0.000	0.000	0.000
129	A	140	ALA	0	0.004	0.024	22.152	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.837	-0.909	23.375	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	142	ALA	0	0.030	0.017	25.404	0.031	0.031	0.000	0.000	0.000	0.000
132	A	143	GLU	-1	-0.938	-0.976	24.140	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	144	ARG	1	0.864	0.933	19.853	0.006	0.006	0.000	0.000	0.000	0.000
134	A	145	PRO	0	0.035	0.027	21.439	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	146	LEU	0	-0.023	0.001	19.917	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	147	TYR	0	0.047	0.005	23.808	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	148	GLY	0	0.017	-0.006	24.326	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	149	SER	0	0.023	0.014	25.322	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	150	VAL	0	0.057	0.009	25.783	0.023	0.023	0.000	0.000	0.000	0.000
140	A	151	LEU	0	0.019	0.003	25.712	0.021	0.021	0.000	0.000	0.000	0.000
141	A	152	HIS	0	0.030	0.012	22.857	0.026	0.026	0.000	0.000	0.000	0.000
142	A	153	VAL	0	0.001	0.010	21.253	0.051	0.051	0.000	0.000	0.000	0.000
143	A	154	PHE	0	0.021	-0.007	20.836	0.031	0.031	0.000	0.000	0.000	0.000
144	A	155	ALA	0	0.007	0.012	21.574	0.042	0.042	0.000	0.000	0.000	0.000
145	A	156	ALA	0	-0.003	-0.002	17.211	0.091	0.091	0.000	0.000	0.000	0.000
146	A	157	LEU	0	-0.041	-0.021	16.657	0.100	0.100	0.000	0.000	0.000	0.000
147	A	158	HIS	0	0.055	0.039	17.378	0.026	0.026	0.000	0.000	0.000	0.000
148	A	159	LEU	0	-0.009	-0.007	15.935	0.085	0.085	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.007	0.008	13.008	0.208	0.208	0.000	0.000	0.000	0.000
150	A	161	ALA	0	0.009	0.004	13.254	0.139	0.139	0.000	0.000	0.000	0.000
151	A	162	VAL	0	0.009	0.021	15.618	0.023	0.023	0.000	0.000	0.000	0.000
152	A	163	SER	0	-0.016	-0.023	11.549	0.137	0.137	0.000	0.000	0.000	0.000
153	A	164	ASP	-1	-0.844	-0.923	7.920	3.535	3.535	0.000	0.000	0.000	0.000
154	A	165	VAL	0	-0.045	-0.025	7.883	1.036	1.036	0.000	0.000	0.000	0.000
155	A	166	ASP	-1	-0.789	-0.887	6.488	0.263	0.263	0.000	0.000	0.000	0.000
156	A	167	VAL	0	-0.021	-0.024	7.849	-0.331	-0.331	0.000	0.000	0.000	0.000
157	A	168	LEU	0	0.015	0.019	9.004	0.321	0.321	0.000	0.000	0.000	0.000
158	A	169	TYR	0	0.011	0.000	9.009	-0.190	-0.190	0.000	0.000	0.000	0.000
159	A	170	VAL	0	0.017	0.000	13.506	0.142	0.142	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.770	-0.881	17.120	-0.231	-0.231	0.000	0.000	0.000	0.000
161	A	172	SER	0	0.000	-0.012	18.968	0.048	0.048	0.000	0.000	0.000	0.000
162	A	173	LEU	0	-0.013	-0.011	21.832	0.042	0.042	0.000	0.000	0.000	0.000
163	A	174	ARG	1	0.861	0.936	24.430	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	175	SER	0	0.020	0.004	27.011	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	176	VAL	0	0.045	0.029	25.855	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	177	TYR	0	-0.057	-0.033	28.438	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	178	ASN	0	0.031	0.017	30.205	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	179	GLU	-1	-0.922	-0.965	30.526	0.146	0.146	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.071	-0.035	30.035	0.000	0.000	0.000	0.000	0.000	0.000
170	A	181	GLY	0	0.015	0.004	34.028	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	182	GLY	0	-0.004	-0.011	33.768	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	183	ASN	0	-0.007	-0.015	33.249	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	184	LEU	0	-0.024	0.005	36.642	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	185	LYS	1	1.013	1.016	37.150	0.056	0.056	0.000	0.000	0.000	0.000
175	A	186	LYS	1	0.864	0.910	41.679	0.004	0.004	0.000	0.000	0.000	0.000
176	A	187	GLY	0	0.036	0.022	41.510	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	188	GLY	0	0.012	-0.001	41.086	0.006	0.006	0.000	0.000	0.000	0.000
178	A	189	VAL	0	0.014	0.017	36.471	0.006	0.006	0.000	0.000	0.000	0.000
179	A	190	SER	0	0.041	0.007	35.363	0.006	0.006	0.000	0.000	0.000	0.000
180	A	191	ARG	1	0.989	1.012	34.263	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	192	GLN	0	0.009	-0.007	34.394	0.011	0.011	0.000	0.000	0.000	0.000
182	A	193	VAL	0	0.011	0.016	29.997	0.008	0.008	0.000	0.000	0.000	0.000
183	A	194	ASP	-1	-0.890	-0.961	30.037	-0.048	-0.048	0.000	0.000	0.000	0.000
184	A	195	GLY	0	-0.050	-0.020	30.360	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	196	MET	0	0.009	0.019	26.613	0.016	0.016	0.000	0.000	0.000	0.000
186	A	197	LEU	0	0.005	-0.013	25.377	0.010	0.010	0.000	0.000	0.000	0.000
187	A	198	THR	0	0.012	-0.002	25.419	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	199	ALA	0	0.003	0.009	26.477	0.005	0.005	0.000	0.000	0.000	0.000
189	A	200	LEU	0	-0.019	-0.014	21.958	0.023	0.023	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.766	-0.881	21.545	-0.094	-0.094	0.000	0.000	0.000	0.000
191	A	202	GLN	0	-0.001	-0.021	22.063	0.004	0.004	0.000	0.000	0.000	0.000
192	A	203	TYR	0	-0.018	-0.025	18.866	0.027	0.027	0.000	0.000	0.000	0.000
193	A	204	ALA	0	0.006	0.004	17.528	0.039	0.039	0.000	0.000	0.000	0.000
194	A	205	ARG	1	0.916	0.957	18.167	0.111	0.111	0.000	0.000	0.000	0.000
195	A	206	ALA	0	-0.027	0.001	20.418	0.012	0.012	0.000	0.000	0.000	0.000
196	A	207	VAL	0	-0.004	-0.002	16.773	0.034	0.034	0.000	0.000	0.000	0.000
197	A	208	ASN	0	-0.011	-0.011	16.239	0.008	0.008	0.000	0.000	0.000	0.000
198	A	209	MET	0	-0.024	0.008	12.295	0.065	0.065	0.000	0.000	0.000	0.000
199	A	210	ARG	1	0.887	0.946	11.960	0.472	0.472	0.000	0.000	0.000	0.000
200	A	211	VAL	0	-0.022	-0.017	12.729	0.043	0.043	0.000	0.000	0.000	0.000
201	A	212	VAL	0	-0.002	0.003	13.528	-0.063	-0.063	0.000	0.000	0.000	0.000
202	A	213	PHE	0	0.051	0.010	15.864	0.075	0.075	0.000	0.000	0.000	0.000
203	A	214	THR	0	-0.011	-0.012	18.113	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	215	LEU	0	0.025	0.004	20.792	0.049	0.049	0.000	0.000	0.000	0.000
205	A	216	ASN	0	-0.003	-0.022	24.565	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	217	PRO	0	-0.020	0.021	27.244	0.020	0.020	0.000	0.000	0.000	0.000
207	A	218	SER	0	0.025	-0.016	30.374	0.000	0.000	0.000	0.000	0.000	0.000
208	A	219	ASP	-1	-0.876	-0.926	32.007	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	220	ASP	-1	-0.865	-0.945	34.337	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.946	-0.952	36.143	-0.047	-0.047	0.000	0.000	0.000	0.000
211	A	222	ASN	0	-0.041	-0.024	38.534	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	223	VAL	0	0.072	0.037	32.281	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	224	ASP	-1	-0.784	-0.914	33.267	-0.169	-0.169	0.000	0.000	0.000	0.000
214	A	225	ALA	0	-0.104	-0.059	34.433	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	226	ALA	0	0.008	0.013	33.520	0.000	0.000	0.000	0.000	0.000	0.000
216	A	227	VAL	0	0.025	0.017	28.904	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	228	ARG	1	0.944	0.970	30.769	0.129	0.129	0.000	0.000	0.000	0.000
218	A	229	SER	0	-0.051	-0.011	33.068	0.001	0.001	0.000	0.000	0.000	0.000
219	A	230	VAL	0	0.049	0.018	27.971	0.002	0.002	0.000	0.000	0.000	0.000
220	A	231	PHE	0	0.004	0.003	25.966	0.004	0.004	0.000	0.000	0.000	0.000
221	A	232	LYS	1	0.962	0.994	29.094	0.106	0.106	0.000	0.000	0.000	0.000
222	A	233	THR	0	0.003	0.009	30.186	0.002	0.002	0.000	0.000	0.000	0.000
223	A	234	ALA	0	0.013	-0.013	25.452	0.005	0.005	0.000	0.000	0.000	0.000
224	A	235	SER	0	-0.047	-0.031	26.388	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	236	ALA	0	-0.013	0.009	28.131	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	237	SER	0	-0.003	-0.010	27.726	0.010	0.010	0.000	0.000	0.000	0.000
227	A	238	MET	0	-0.085	-0.032	22.578	0.012	0.012	0.000	0.000	0.000	0.000
228	A	239	HIS	0	-0.015	0.024	19.062	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	240	THR	0	-0.014	-0.018	19.226	-0.049	-0.049	0.000	0.000	0.000	0.000
230	A	241	ALA	0	0.028	0.028	21.698	0.029	0.029	0.000	0.000	0.000	0.000
231	A	242	ARG	1	0.910	0.954	18.050	0.641	0.641	0.000	0.000	0.000	0.000
232	A	243	ARG	1	0.895	0.949	23.079	0.269	0.269	0.000	0.000	0.000	0.000
233	A	244	ILE	0	-0.047	-0.021	21.918	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	245	LYS	1	0.848	0.933	25.759	0.357	0.357	0.000	0.000	0.000	0.000
235	A	246	SER	0	0.053	0.017	28.078	0.032	0.032	0.000	0.000	0.000	0.000
236	A	247	PHE	0	-0.005	-0.011	22.065	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	248	ALA	0	0.031	0.030	26.366	0.036	0.036	0.000	0.000	0.000	0.000
238	A	249	VAL	0	-0.006	-0.009	24.104	-0.046	-0.046	0.000	0.000	0.000	0.000
239	A	250	ASN	0	-0.022	-0.006	25.521	0.072	0.072	0.000	0.000	0.000	0.000
240	A	251	GLY	0	0.034	0.011	25.726	-0.036	-0.036	0.000	0.000	0.000	0.000
241	A	252	THR	0	0.035	0.008	21.120	0.035	0.035	0.000	0.000	0.000	0.000
242	A	253	ALA	0	0.029	0.034	20.771	-0.080	-0.080	0.000	0.000	0.000	0.000
243	A	254	PHE	0	-0.029	-0.017	17.272	0.100	0.100	0.000	0.000	0.000	0.000
244	A	255	THR	0	-0.018	-0.022	22.037	-0.075	-0.075	0.000	0.000	0.000	0.000
245	A	256	ALA	0	0.025	0.007	22.669	0.052	0.052	0.000	0.000	0.000	0.000
246	A	257	GLU	-1	-0.957	-0.960	24.185	-0.395	-0.395	0.000	0.000	0.000	0.000
247	A	258	THR	0	0.023	-0.003	22.190	0.030	0.030	0.000	0.000	0.000	0.000
248	A	259	GLU	-1	-0.889	-0.948	25.334	-0.260	-0.260	0.000	0.000	0.000	0.000
249	A	260	ILE	0	-0.026	-0.010	20.529	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	261	HIS	0	-0.019	-0.014	24.715	0.018	0.018	0.000	0.000	0.000	0.000
251	A	262	LEU	0	0.013	0.004	21.448	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	263	ARG	1	0.860	0.931	24.170	0.157	0.157	0.000	0.000	0.000	0.000
253	A	264	ALA	0	-0.067	-0.032	24.561	0.018	0.018	0.000	0.000	0.000	0.000
254	A	265	ASP	-1	-0.769	-0.869	26.559	-0.331	-0.331	0.000	0.000	0.000	0.000
255	A	266	ARG	1	0.902	0.967	28.667	0.232	0.232	0.000	0.000	0.000	0.000
256	A	267	SER	0	-0.095	-0.066	27.286	0.004	0.004	0.000	0.000	0.000	0.000
257	A	268	ASN	0	0.017	-0.004	28.115	0.000	0.000	0.000	0.000	0.000	0.000
258	A	269	SER	0	0.004	0.016	26.434	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	270	ALA	0	-0.019	-0.009	26.994	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	271	ASN	0	-0.006	-0.014	21.153	-0.049	-0.049	0.000	0.000	0.000	0.000
261	A	272	ARG	1	1.007	1.002	24.215	0.590	0.590	0.000	0.000	0.000	0.000
262	A	273	VAL	0	-0.037	-0.011	18.025	-0.054	-0.054	0.000	0.000	0.000	0.000
263	A	274	SER	0	0.021	0.000	19.979	0.087	0.087	0.000	0.000	0.000	0.000
264	A	275	GLY	0	-0.024	-0.004	17.244	-0.119	-0.119	0.000	0.000	0.000	0.000
265	A	276	ASP	-1	-0.865	-0.920	16.341	-0.904	-0.904	0.000	0.000	0.000	0.000
266	A	277	LEU	0	-0.070	-0.045	16.669	-0.058	-0.058	0.000	0.000	0.000	0.000
267	A	278	VAL	0	-0.001	0.012	11.798	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	279	SER	0	0.003	-0.003	14.613	0.099	0.099	0.000	0.000	0.000	0.000
269	A	280	ARG	1	0.798	0.870	13.796	0.066	0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ASN)