FMO DATABASE

FMODB ID: 1NMVZ

Calculation Name: 1BQC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BQC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZF13

Base Structure: X-ray

Registration Date: 2023-09-23

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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4575021.78866
FMO2-HF: Nuclear repulsion	4458917.520539
FMO2-HF: Total energy	-116104.268121
FMO2-MP2: Total energy	-116445.641067

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:ALA)

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

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.
-19.381	-18.651	12.618	-6.816	-6.531	-0.068

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.025

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	GLY	0	0.020	0.010	3.510	-0.136	1.614	0.020	-0.928	-0.842	0.003
4	A	4	LEU	0	-0.032	-0.021	5.984	0.582	0.582	0.000	0.000	0.000	0.000
5	A	5	HIS	0	-0.006	0.034	8.358	-0.095	-0.095	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.005	-0.003	10.363	0.230	0.230	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.794	0.906	12.778	0.487	0.487	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.051	-0.038	15.688	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.095	0.060	18.976	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.739	0.845	18.388	0.307	0.307	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.047	0.027	13.674	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.026	-0.019	12.784	0.125	0.125	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.698	-0.843	10.959	-0.565	-0.565	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.048	0.034	6.629	0.087	0.087	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.077	-0.044	8.344	0.094	0.094	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.011	-0.012	11.222	0.069	0.069	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.031	-0.011	13.198	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.793	-0.874	14.970	-0.341	-0.341	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.023	-0.019	15.481	0.031	0.031	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.021	0.007	17.475	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.016	0.010	17.684	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.775	0.864	21.189	0.265	0.265	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.043	0.017	23.717	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.003	0.006	24.749	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.028	0.016	24.594	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.050	0.014	24.638	0.024	0.024	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.029	0.026	25.469	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.015	-0.031	23.488	0.017	0.017	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.093	-0.074	25.565	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.071	-0.035	26.964	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.052	-0.023	29.581	0.018	0.018	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.017	0.024	27.660	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.019	-0.026	28.572	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.005	0.020	30.435	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.006	-0.013	25.653	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.003	-0.003	26.741	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.045	0.038	27.636	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.031	-0.027	20.590	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.001	0.004	24.857	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.845	-0.929	26.989	-0.112	-0.112	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.010	0.002	25.153	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.772	0.877	21.413	0.184	0.184	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.103	-0.062	26.005	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.031	0.029	29.516	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.002	-0.005	27.587	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.024	-0.001	24.401	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.028	-0.028	20.167	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.006	-0.016	18.638	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.006	0.007	19.846	0.040	0.040	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.781	0.877	19.834	0.297	0.297	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.018	-0.006	20.007	0.041	0.041	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.018	0.006	21.134	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.021	-0.009	18.298	0.023	0.023	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.023	-0.038	22.793	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.014	-0.033	22.354	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.059	-0.025	23.522	0.012	0.012	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.080	-0.025	26.796	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.851	0.942	28.986	0.184	0.184	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.010	0.007	28.663	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.014	-0.011	29.087	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.830	0.902	22.225	0.188	0.188	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.023	0.026	21.815	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.054	0.033	21.135	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.059	0.012	16.993	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.004	-0.009	17.929	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.827	-0.887	20.266	-0.183	-0.183	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.041	0.024	15.415	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.029	0.011	15.756	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.049	-0.015	16.777	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.052	0.037	18.151	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.034	0.016	12.524	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.099	-0.056	16.101	0.019	0.019	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.026	0.014	17.822	0.017	0.017	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.034	-0.010	14.927	0.076	0.076	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.805	0.896	10.932	0.327	0.327	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.072	-0.034	16.859	0.028	0.028	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.031	-0.023	20.118	0.033	0.033	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.782	0.870	18.210	0.108	0.108	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.027	0.009	18.739	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.016	-0.011	13.406	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.010	0.006	15.051	-0.090	-0.090	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.019	0.019	14.254	0.078	0.078	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.770	-0.875	17.498	-0.361	-0.361	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.000	0.013	19.709	0.036	0.036	0.000	0.000	0.000	0.000
85	A	86	HIS	1	0.947	0.939	22.189	0.264	0.264	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.775	-0.851	25.562	-0.216	-0.216	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.030	-0.023	24.032	0.009	0.009	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.085	-0.037	27.100	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.075	0.036	29.457	0.016	0.016	0.000	0.000	0.000	0.000
90	A	91	TYR	0	0.016	-0.003	29.681	0.018	0.018	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.006	0.009	31.734	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.870	-0.906	34.788	-0.135	-0.135	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.047	-0.025	33.103	0.008	0.008	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.036	-0.022	34.938	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.024	0.002	34.346	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.006	0.022	30.431	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.030	-0.018	25.322	0.007	0.007	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.052	0.016	25.858	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.093	0.033	21.421	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.872	-0.920	21.136	-0.331	-0.331	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.045	0.015	21.207	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.006	0.019	20.784	0.009	0.009	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.003	0.001	15.961	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.830	-0.883	17.139	-0.306	-0.306	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.030	-0.026	18.727	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	TRP	0	-0.002	-0.022	14.260	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.014	-0.015	13.971	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.865	-0.907	14.869	-0.183	-0.183	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.021	-0.011	14.562	0.045	0.045	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.885	0.951	8.468	0.586	0.586	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.065	-0.041	10.120	-0.088	-0.088	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.067	-0.025	11.872	0.099	0.099	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.022	0.017	9.637	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.037	-0.021	4.507	0.094	0.126	-0.001	-0.002	-0.029	0.000
115	A	116	GLY	0	-0.039	-0.014	4.481	0.812	0.900	-0.001	-0.003	-0.083	0.000
116	A	117	GLU	-1	-0.779	-0.885	5.616	-0.196	-0.196	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.788	-0.900	3.855	-4.367	-3.764	0.005	-0.149	-0.459	-0.001
118	A	119	ASP	-1	-0.853	-0.941	6.356	-0.718	-0.718	0.000	0.000	0.000	0.000
119	A	120	TYR	0	-0.064	-0.039	8.080	0.350	0.350	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.031	-0.003	10.256	0.186	0.186	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.008	-0.002	10.678	-0.244	-0.244	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.013	0.009	10.380	0.122	0.122	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.036	-0.033	14.131	0.035	0.035	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.017	-0.004	16.062	0.058	0.058	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.037	0.015	18.286	0.030	0.030	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.022	-0.009	21.974	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.822	-0.904	24.703	-0.207	-0.207	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.032	-0.007	24.471	0.023	0.023	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.031	-0.064	26.150	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.025	0.022	30.550	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.031	-0.054	34.156	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.803	-0.866	36.080	-0.141	-0.141	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.001	-0.012	35.700	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.059	-0.017	36.059	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.048	-0.064	31.800	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.005	0.008	31.102	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.037	-0.019	31.230	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.006	0.003	29.470	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	140	TRP	0	0.031	0.018	24.133	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.037	0.027	25.290	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.017	0.019	24.138	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.834	-0.889	23.673	-0.265	-0.265	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.016	-0.027	20.372	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.018	-0.022	19.651	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.026	-0.009	18.970	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.008	-0.002	18.679	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.045	0.019	14.620	-0.071	-0.071	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.061	-0.035	14.172	-0.066	-0.066	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.740	0.828	14.778	0.317	0.317	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.009	0.011	11.895	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.755	0.833	8.822	1.500	1.500	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.036	-0.013	10.117	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.032	-0.007	11.652	0.086	0.086	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.036	-0.011	7.626	0.152	0.152	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.001	0.005	5.936	-0.516	-0.516	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.849	-0.924	1.852	-15.139	-16.882	12.595	-5.734	-5.118	-0.070
157	A	158	HIS	0	0.008	-0.006	5.548	-0.174	-0.174	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.014	-0.021	7.983	0.325	0.325	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.045	-0.013	11.272	0.094	0.094	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.001	-0.013	13.862	0.067	0.067	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.010	-0.006	17.461	0.029	0.029	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.711	-0.815	20.487	-0.343	-0.343	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.029	0.015	23.960	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.003	0.008	27.239	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.031	-0.005	30.145	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	TRP	0	-0.017	-0.033	31.574	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.051	0.040	28.719	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	GLN	0	0.017	0.009	29.572	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.692	-0.822	30.480	-0.218	-0.218	0.000	0.000	0.000	0.000
170	A	171	TRP	0	0.051	0.028	32.540	0.007	0.007	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.077	-0.042	34.501	0.005	0.005	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.083	-0.046	33.346	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.017	0.012	30.029	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.018	-0.003	25.697	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.805	0.886	27.772	0.167	0.167	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.092	-0.049	29.572	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.035	-0.016	27.668	0.013	0.013	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.047	0.030	24.153	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.863	-0.927	22.924	-0.286	-0.286	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.060	-0.031	22.926	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.015	0.009	20.391	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.063	-0.013	15.740	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.022	-0.013	18.010	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.083	-0.044	19.000	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.659	-0.770	12.623	-1.152	-1.152	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.042	-0.030	12.978	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.082	-0.060	8.705	-0.063	-0.063	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.031	0.023	11.143	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	190	ASN	0	0.019	0.021	8.714	0.189	0.189	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.026	-0.023	12.027	-0.110	-0.110	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.024	-0.015	15.306	0.069	0.069	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.011	-0.004	18.152	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.001	-0.022	21.787	0.010	0.010	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.027	-0.007	23.624	0.013	0.013	0.000	0.000	0.000	0.000
195	A	196	HIS	1	0.787	0.884	25.427	0.271	0.271	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.058	-0.032	29.500	0.013	0.013	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.045	-0.009	30.788	0.011	0.011	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.086	0.034	35.454	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.077	-0.025	36.245	0.007	0.007	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.061	-0.056	33.349	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	SER	0	0.032	0.043	37.501	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	GLN	0	-0.092	-0.059	39.972	0.011	0.011	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.089	0.043	38.959	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.017	-0.007	38.324	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.008	-0.001	36.681	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.028	0.027	33.490	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.013	-0.026	33.753	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.041	-0.015	34.167	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.032	-0.048	28.451	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.022	0.002	28.559	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.802	-0.910	29.278	-0.163	-0.163	0.000	0.000	0.000	0.000
212	A	213	HIS	0	-0.036	0.013	29.253	0.012	0.012	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.025	0.002	24.510	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	VAL	0	0.003	0.010	26.171	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.078	-0.053	26.984	0.003	0.003	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.035	-0.001	27.210	0.008	0.008	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.031	-0.007	23.905	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.037	-0.013	21.974	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	220	PRO	0	-0.006	0.012	18.007	0.020	0.020	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.030	-0.021	20.771	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.036	-0.012	20.155	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.016	0.002	23.557	0.006	0.006	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.012	0.004	23.976	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.807	-0.878	24.769	-0.247	-0.247	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.011	-0.011	28.089	0.003	0.003	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.048	0.013	31.615	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	HIS	0	-0.041	-0.021	34.956	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.818	-0.888	38.280	-0.102	-0.102	0.000	0.000	0.000	0.000
229	A	230	HIS	0	-0.109	-0.068	41.670	0.010	0.010	0.000	0.000	0.000	0.000
230	A	231	DSN	0	-0.033	-0.037	40.778	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.896	-0.939	39.582	-0.121	-0.121	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.025	-0.022	39.796	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.103	-0.049	41.877	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	PRO	0	-0.042	-0.009	36.701	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.763	-0.873	38.655	-0.121	-0.121	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.789	-0.926	35.346	-0.134	-0.134	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.858	-0.903	35.701	-0.120	-0.120	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.080	-0.066	36.398	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	240	ILE	0	-0.022	-0.012	31.549	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.059	-0.010	31.715	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	242	ALA	0	-0.010	-0.006	32.018	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.785	-0.845	32.724	-0.152	-0.152	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.010	0.004	28.034	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.819	-0.895	27.865	-0.201	-0.201	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.670	0.791	29.303	0.147	0.147	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.039	-0.013	28.542	0.003	0.003	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.813	0.898	23.324	0.204	0.204	0.000	0.000	0.000	0.000
248	A	249	LEU	0	0.022	0.036	23.886	-0.027	-0.027	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.031	0.019	22.463	0.013	0.013	0.000	0.000	0.000	0.000
250	A	251	TYR	0	-0.040	-0.052	23.430	0.005	0.005	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.025	-0.012	21.012	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.067	0.040	25.701	0.006	0.006	0.000	0.000	0.000	0.000
253	A	254	TRP	0	-0.037	-0.035	27.107	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	255	SER	0	0.046	0.000	29.775	0.012	0.012	0.000	0.000	0.000	0.000
255	A	256	TRP	0	0.011	0.003	28.834	0.007	0.007	0.000	0.000	0.000	0.000
256	A	257	SER	0	-0.036	-0.035	30.819	0.014	0.014	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.034	0.000	32.380	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	259	ASN	0	-0.062	-0.029	33.580	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.029	0.018	35.883	0.008	0.008	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.032	-0.007	38.656	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.066	-0.023	41.167	0.002	0.002	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.013	-0.005	35.604	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.887	-0.940	37.834	-0.099	-0.099	0.000	0.000	0.000	0.000
264	A	265	TYR	0	-0.038	-0.017	38.815	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.007	0.008	34.260	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.740	-0.815	34.597	-0.137	-0.137	0.000	0.000	0.000	0.000
267	A	268	MET	0	-0.073	0.014	30.312	0.002	0.002	0.000	0.000	0.000	0.000
268	A	269	VAL	0	0.027	0.025	33.734	0.007	0.007	0.000	0.000	0.000	0.000
269	A	270	TYR	0	0.008	0.007	36.276	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	271	ASN	0	-0.043	-0.034	37.935	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	PHE	0	-0.031	-0.022	30.450	0.002	0.002	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.867	-0.918	34.341	-0.078	-0.078	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.056	0.015	34.019	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.929	-0.953	34.720	-0.079	-0.079	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.147	-0.079	37.761	0.003	0.003	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.000	0.008	34.488	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.009	-0.021	37.969	0.006	0.006	0.000	0.000	0.000	0.000
278	A	279	PRO	0	-0.017	-0.033	39.249	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	280	TRP	0	-0.020	0.008	32.856	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.080	0.029	34.842	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.919	-0.966	35.291	-0.100	-0.100	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.756	0.856	36.006	0.125	0.125	0.000	0.000	0.000	0.000
283	A	284	ILE	0	0.000	0.003	30.102	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	285	PHE	0	0.004	-0.002	28.630	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	286	TYR	0	-0.043	-0.048	32.902	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.003	0.025	35.793	0.007	0.007	0.000	0.000	0.000	0.000
287	A	288	PRO	0	-0.005	-0.019	35.957	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	289	ASN	0	-0.005	0.001	32.726	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.113	0.084	31.885	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.001	0.013	26.807	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.030	0.023	28.651	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.097	-0.041	30.345	0.008	0.008	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.059	-0.037	28.316	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	295	ALA	0	0.029	0.025	24.618	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.770	0.872	22.602	0.182	0.182	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.794	-0.864	19.214	-0.174	-0.174	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.030	0.029	15.095	0.008	0.008	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.007	-0.017	14.665	0.039	0.039	0.000	0.000	0.000	0.000
299	A	300	ILE	0	-0.004	0.011	9.339	0.097	0.097	0.000	0.000	0.000	0.000
300	A	301	PHE	0	-0.008	0.006	13.208	0.068	0.068	0.000	0.000	0.000	0.000
301	A	302	GLY	0	-0.116	-0.050	14.990	0.085	0.085	0.000	0.000	0.000	0.000

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