FMO DATABASE

FMODB ID: YV472

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4566725.995153
FMO2-HF: Nuclear repulsion	4450622.729763
FMO2-HF: Total energy	-116103.26539
FMO2-MP2: Total energy	-116444.69848

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.
-22.868	-26.046	17.85	-8.619	-6.053	-0.055

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 : -0.041 / q_NPA : -0.027

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	0.089	0.035	3.272	-1.822	1.415	0.046	-1.855	-1.429	0.006
4	A	4	LEU	0	-0.074	-0.041	5.843	0.531	0.531	0.000	0.000	0.000	0.000
5	A	5	HIS	0	-0.112	-0.039	8.673	-0.183	-0.183	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.022	0.013	10.628	0.211	0.211	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.924	0.973	13.611	0.357	0.357	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.057	-0.037	15.864	0.025	0.025	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.074	0.042	18.920	0.029	0.029	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.762	0.879	18.552	0.309	0.309	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.036	0.019	13.550	-0.059	-0.059	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.041	-0.021	12.879	0.130	0.130	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.693	-0.856	10.874	-0.614	-0.614	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.073	0.040	6.655	0.084	0.084	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.059	-0.032	8.478	0.099	0.099	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.050	-0.029	11.379	0.075	0.075	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.047	-0.020	13.638	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.872	-0.926	14.997	-0.377	-0.377	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.029	-0.018	15.452	0.030	0.030	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.017	0.007	17.436	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.021	0.000	17.595	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.829	0.899	21.084	0.279	0.279	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.041	0.017	23.454	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.002	0.006	24.448	0.014	0.014	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.043	0.024	24.448	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.046	0.013	24.950	0.026	0.026	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.002	0.012	25.645	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.024	-0.037	23.536	0.019	0.019	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.095	-0.067	25.687	0.029	0.029	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.030	-0.020	27.075	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.079	-0.042	29.621	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.018	0.026	28.105	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.008	-0.022	28.946	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.005	0.016	30.508	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.018	-0.008	25.688	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.047	0.013	26.449	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.032	0.020	27.220	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.033	-0.016	21.003	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.013	0.005	24.585	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.857	-0.928	26.201	-0.126	-0.126	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.022	0.005	24.647	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.773	0.868	20.932	0.211	0.211	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.111	-0.064	25.301	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.056	0.081	28.753	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.020	-0.017	26.998	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.020	-0.001	24.170	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.039	-0.024	20.022	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.006	-0.022	18.298	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.004	0.013	19.601	0.041	0.041	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.775	0.879	19.764	0.328	0.328	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.021	-0.024	20.096	0.048	0.048	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.011	0.019	21.381	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.006	-0.005	18.420	0.024	0.024	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.001	-0.012	22.829	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.010	-0.019	22.107	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.084	-0.052	23.475	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.067	-0.010	26.381	0.018	0.018	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.908	0.959	28.694	0.201	0.201	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.004	0.000	28.248	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.009	-0.006	29.089	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.868	0.922	22.340	0.214	0.214	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.018	0.030	21.832	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.039	0.024	21.206	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.088	0.028	17.385	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.005	-0.008	18.258	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.862	-0.901	20.550	-0.220	-0.220	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.063	0.020	15.787	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.025	0.011	16.090	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.017	-0.006	17.131	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.025	0.026	18.553	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.034	0.016	12.788	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.085	-0.048	16.034	0.018	0.018	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.044	0.019	17.420	0.023	0.023	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.052	-0.018	14.720	0.100	0.100	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.874	0.928	10.758	0.376	0.376	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.075	-0.039	16.278	0.027	0.027	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.034	-0.018	19.480	0.041	0.041	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.791	0.877	17.810	0.131	0.131	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.001	0.012	18.211	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.001	0.003	13.088	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.006	0.013	15.017	-0.105	-0.105	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.003	0.006	14.401	0.090	0.090	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.723	-0.848	17.433	-0.409	-0.409	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.025	0.010	19.470	0.041	0.041	0.000	0.000	0.000	0.000
85	A	86	HIS	1	0.931	0.928	21.762	0.290	0.290	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.756	-0.862	25.389	-0.244	-0.244	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.038	-0.020	23.677	0.010	0.010	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.067	-0.025	26.738	0.008	0.008	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.059	0.023	29.199	0.016	0.016	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.003	0.003	29.347	0.021	0.021	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.015	0.011	31.370	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.941	-0.965	34.380	-0.144	-0.144	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.060	-0.022	33.313	0.011	0.011	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.042	-0.027	34.711	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.015	-0.013	34.135	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.002	0.024	30.168	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.001	-0.008	25.185	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.034	0.010	25.946	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.092	0.024	21.238	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.863	-0.913	21.145	-0.368	-0.368	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.038	0.013	21.381	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.002	0.010	20.374	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.010	-0.011	16.093	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.866	-0.922	17.044	-0.345	-0.345	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.052	-0.044	18.467	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	TRP	0	0.005	-0.013	13.891	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.005	-0.012	13.714	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.899	-0.930	14.596	-0.212	-0.212	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.043	-0.014	14.507	0.051	0.051	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.932	0.972	8.853	0.549	0.549	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.084	-0.045	9.989	-0.119	-0.119	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.029	-0.015	11.224	0.070	0.070	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.009	0.018	9.782	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.039	-0.036	5.632	-0.628	-0.628	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.048	-0.014	4.556	0.871	0.972	-0.001	-0.005	-0.095	0.000
116	A	117	GLU	-1	-0.846	-0.913	5.585	-0.273	-0.273	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.798	-0.904	3.843	-5.774	-5.045	0.007	-0.276	-0.459	-0.001
118	A	119	ASP	-1	-0.915	-0.959	6.095	-0.811	-0.811	0.000	0.000	0.000	0.000
119	A	120	TYR	0	-0.054	-0.041	7.969	0.352	0.352	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.030	-0.006	9.994	0.210	0.210	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.009	0.002	10.706	-0.272	-0.272	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.010	0.002	10.473	0.132	0.132	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.043	-0.023	14.048	0.031	0.031	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.022	-0.006	16.037	0.056	0.056	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.054	0.008	18.166	0.026	0.026	0.000	0.000	0.000	0.000
126	A	127	ASN	0	0.033	0.033	21.844	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.878	-0.912	24.549	-0.229	-0.229	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.019	-0.011	24.247	0.026	0.026	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.017	-0.037	26.327	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.031	0.025	30.339	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	ASN	0	0.006	-0.022	33.765	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.850	-0.890	36.106	-0.147	-0.147	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.002	-0.014	35.708	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.029	-0.012	35.820	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.018	-0.028	32.089	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.021	0.020	31.283	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.045	-0.026	31.154	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.019	-0.005	29.135	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	TRP	0	0.033	0.007	24.122	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.019	0.011	25.031	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.026	0.013	23.881	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.841	-0.899	23.572	-0.286	-0.286	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.030	-0.027	20.365	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.003	-0.009	19.542	-0.062	-0.062	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.017	0.005	18.675	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.007	-0.005	18.505	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.030	0.011	14.157	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.056	-0.035	13.919	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.801	0.880	14.378	0.349	0.349	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.003	0.007	11.896	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.768	0.857	8.647	1.653	1.653	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.025	0.000	9.659	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.056	-0.022	11.503	0.116	0.116	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.038	-0.034	7.326	0.182	0.182	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.019	0.006	5.798	-0.677	-0.677	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.868	-0.927	1.713	-14.260	-21.505	17.798	-6.483	-4.070	-0.060
157	A	158	HIS	0	0.000	0.000	5.669	-0.178	-0.178	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.001	-0.009	7.834	0.358	0.358	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.056	-0.019	11.100	0.084	0.084	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.006	-0.008	13.715	0.079	0.079	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.025	-0.009	17.302	0.023	0.023	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.734	-0.862	20.169	-0.382	-0.382	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.028	0.018	23.717	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.003	0.004	27.022	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.014	-0.007	29.873	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	TRP	0	-0.017	-0.024	31.503	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.037	0.034	28.551	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	GLN	0	0.074	0.029	29.470	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.693	-0.816	30.203	-0.238	-0.238	0.000	0.000	0.000	0.000
170	A	171	TRP	0	0.024	0.016	32.169	0.009	0.009	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.080	-0.045	34.209	0.007	0.007	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.050	-0.037	32.900	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.004	0.005	29.641	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.025	-0.011	25.409	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.838	0.919	27.630	0.179	0.179	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.062	-0.042	29.456	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.064	-0.023	27.786	0.014	0.014	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.047	0.024	24.036	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.874	-0.926	23.112	-0.288	-0.288	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.046	-0.032	23.063	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.005	0.005	20.002	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	183	TYR	0	-0.035	-0.009	15.761	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.036	-0.020	18.076	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.091	-0.050	18.650	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.672	-0.793	12.515	-1.211	-1.211	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.039	-0.028	13.130	0.009	0.009	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.082	-0.053	8.545	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.038	0.029	11.344	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	190	ASN	0	0.008	0.018	8.518	0.332	0.332	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.040	-0.007	12.353	-0.113	-0.113	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.014	-0.014	15.432	0.072	0.072	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.008	0.001	18.133	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.018	0.002	21.638	0.016	0.016	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.041	-0.007	23.468	0.011	0.011	0.000	0.000	0.000	0.000
195	A	196	HIS	1	0.771	0.862	24.885	0.306	0.306	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.054	-0.030	29.331	0.014	0.014	0.000	0.000	0.000	0.000
197	A	198	TYR	0	0.071	-0.013	30.784	0.010	0.010	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.047	0.019	35.597	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.113	-0.033	36.275	0.007	0.007	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.082	-0.062	33.159	0.004	0.004	0.000	0.000	0.000	0.000
201	A	202	SER	0	0.070	0.055	37.622	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	GLN	0	-0.039	-0.023	40.761	0.006	0.006	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.107	0.049	39.222	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.038	-0.026	38.622	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.014	-0.008	37.145	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.047	0.028	33.786	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.010	-0.023	33.915	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.052	-0.018	34.270	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.032	-0.043	28.536	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.027	0.004	28.852	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.851	-0.929	29.347	-0.167	-0.167	0.000	0.000	0.000	0.000
212	A	213	HIS	0	-0.053	-0.007	29.179	0.011	0.011	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.026	0.001	24.605	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.010	0.000	26.216	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.053	-0.041	27.010	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.042	-0.009	27.047	0.009	0.009	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.025	0.006	23.705	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.045	-0.025	21.928	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	220	PRO	0	-0.004	0.004	18.189	0.019	0.019	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.028	-0.021	20.896	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.037	-0.014	20.164	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.027	0.012	23.458	0.006	0.006	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.014	-0.020	24.122	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.800	-0.873	24.769	-0.273	-0.273	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.008	-0.007	28.125	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.050	0.027	31.608	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	228	HIS	0	-0.057	-0.039	34.896	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.846	-0.930	38.018	-0.115	-0.115	0.000	0.000	0.000	0.000
229	A	230	HIS	0	-0.061	-0.014	41.463	0.011	0.011	0.000	0.000	0.000	0.000
230	A	231	DSN	0	-0.083	-0.067	40.506	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.919	-0.979	39.871	-0.129	-0.129	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.004	-0.008	39.693	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.128	-0.067	41.424	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	PRO	0	-0.027	-0.001	36.596	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.755	-0.869	38.555	-0.128	-0.128	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.780	-0.907	35.428	-0.143	-0.143	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.852	-0.908	35.628	-0.129	-0.129	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.088	-0.071	36.473	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	ILE	0	-0.025	-0.012	31.605	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.061	-0.011	31.647	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	242	ALA	0	-0.007	-0.004	31.940	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.752	-0.835	32.870	-0.156	-0.156	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.010	0.001	27.900	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.891	-0.946	28.035	-0.199	-0.199	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.692	0.818	29.346	0.154	0.154	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.064	-0.036	28.393	0.003	0.003	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.914	0.971	24.407	0.185	0.185	0.000	0.000	0.000	0.000
248	A	249	LEU	0	0.028	0.021	23.870	-0.027	-0.027	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.035	0.024	22.362	0.015	0.015	0.000	0.000	0.000	0.000
250	A	251	TYR	0	-0.040	-0.050	23.334	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.043	-0.023	21.241	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.054	0.039	25.721	0.006	0.006	0.000	0.000	0.000	0.000
253	A	254	TRP	0	-0.027	-0.033	27.031	-0.025	-0.025	0.000	0.000	0.000	0.000
254	A	255	SER	0	0.046	0.004	29.874	0.014	0.014	0.000	0.000	0.000	0.000
255	A	256	TRP	0	0.026	0.014	28.866	0.008	0.008	0.000	0.000	0.000	0.000
256	A	257	SER	0	0.001	-0.018	30.867	0.016	0.016	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.029	0.013	32.883	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	259	ASN	0	-0.036	-0.005	33.806	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.031	0.017	35.944	0.008	0.008	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.024	0.009	38.183	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.023	-0.030	40.516	0.003	0.003	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.006	-0.002	35.595	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.862	-0.913	37.833	-0.111	-0.111	0.000	0.000	0.000	0.000
264	A	265	TYR	0	-0.046	0.011	38.791	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.042	-0.025	34.717	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.823	-0.883	34.761	-0.151	-0.151	0.000	0.000	0.000	0.000
267	A	268	MET	0	-0.071	-0.010	29.962	0.004	0.004	0.000	0.000	0.000	0.000
268	A	269	VAL	0	0.049	0.037	33.555	0.007	0.007	0.000	0.000	0.000	0.000
269	A	270	TYR	0	-0.010	0.006	36.055	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	271	ASN	0	-0.034	-0.029	37.814	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	PHE	0	-0.062	-0.043	30.798	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.864	-0.917	34.154	-0.093	-0.093	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.031	0.000	33.326	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.952	-0.954	34.109	-0.092	-0.092	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.099	-0.052	37.270	0.006	0.006	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.014	0.009	34.264	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.012	-0.006	37.851	0.007	0.007	0.000	0.000	0.000	0.000
278	A	279	PRO	0	0.003	-0.024	38.999	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	280	TRP	0	-0.019	-0.001	32.969	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.082	0.028	34.537	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.932	-0.979	34.901	-0.108	-0.108	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.780	0.885	35.845	0.136	0.136	0.000	0.000	0.000	0.000
283	A	284	ILE	0	-0.017	-0.005	29.959	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	PHE	0	-0.008	-0.001	28.233	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	286	TYR	0	-0.029	-0.077	32.611	0.001	0.001	0.000	0.000	0.000	0.000
286	A	287	GLY	0	-0.022	0.013	35.561	0.008	0.008	0.000	0.000	0.000	0.000
287	A	288	PRO	0	-0.003	-0.022	35.484	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	289	ASN	0	-0.005	0.004	32.470	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.088	0.062	31.478	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.007	0.001	26.692	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.025	0.019	28.482	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.071	-0.035	30.352	0.006	0.006	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.100	-0.052	28.253	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	295	ALA	0	-0.005	0.019	24.396	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.925	0.956	21.919	0.174	0.174	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.794	-0.856	18.921	-0.199	-0.199	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.009	0.017	14.854	0.012	0.012	0.000	0.000	0.000	0.000
298	A	299	VAL	0	0.000	-0.024	14.125	0.048	0.048	0.000	0.000	0.000	0.000
299	A	300	ILE	0	-0.033	-0.005	9.433	0.086	0.086	0.000	0.000	0.000	0.000
300	A	301	PHE	0	-0.044	-0.012	13.160	0.059	0.059	0.000	0.000	0.000	0.000
301	A	302	GLY	0	-0.083	-0.030	15.263	0.057	0.057	0.000	0.000	0.000	0.000

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