FMO DATABASE

FMODB ID: QN81Y

Calculation Name: 1B0A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B0A

Chain ID: A

ChEMBL ID:

UniProt ID: P24186

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	287
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3752382.095735
FMO2-HF: Nuclear repulsion	3644329.734244
FMO2-HF: Total energy	-108052.361491
FMO2-MP2: Total energy	-108368.814429

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:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-9.609	-4.859	1.181	-3.095	-2.836	-0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : 0.000

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	LYS	1	0.914	0.967	3.813	1.102	2.902	-0.018	-0.953	-0.829	0.005
4	A	5	ILE	0	-0.003	-0.024	6.627	0.244	0.244	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.004	0.010	9.271	0.109	0.109	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.811	-0.895	12.682	-0.242	-0.242	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.054	0.017	14.999	0.035	0.035	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.911	0.955	17.805	0.213	0.213	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.064	-0.066	17.706	0.046	0.046	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.013	0.019	17.816	0.027	0.027	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.066	0.023	20.633	0.024	0.024	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.093	-0.046	22.913	0.031	0.031	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.007	0.006	19.957	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.047	0.019	24.488	0.014	0.014	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.880	0.933	25.130	0.173	0.173	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.003	0.003	27.937	0.015	0.015	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.824	-0.887	26.487	-0.200	-0.200	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.002	-0.006	30.749	0.009	0.009	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.032	0.033	32.744	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.010	-0.004	30.405	0.008	0.008	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.914	0.954	31.822	0.150	0.150	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.013	0.021	37.184	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.027	-0.021	36.429	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.025	-0.013	39.629	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.816	0.885	41.368	0.086	0.086	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.008	0.017	42.499	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.061	-0.026	44.211	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.034	-0.008	45.925	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.040	-0.015	47.628	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.022	-0.001	45.497	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.790	0.861	44.624	0.075	0.075	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.033	0.024	42.321	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.020	-0.002	39.221	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.025	0.024	41.929	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.038	-0.001	36.856	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.023	0.007	41.065	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.050	-0.013	38.280	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.014	-0.010	41.154	0.005	0.005	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.022	-0.007	39.709	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.011	0.012	42.451	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.032	0.014	43.534	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.066	-0.030	42.873	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.021	0.018	37.480	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.076	0.019	36.982	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.019	-0.009	33.251	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.036	0.002	34.164	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.031	0.021	36.380	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.010	-0.001	31.128	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.055	-0.021	29.201	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.064	0.014	33.148	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.006	0.015	35.160	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.029	-0.018	30.039	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.870	0.946	32.085	0.114	0.114	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.848	0.877	33.706	0.065	0.065	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.887	0.952	30.469	0.098	0.098	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.020	-0.016	30.906	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	CYS	0	0.024	0.013	32.769	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.863	-0.905	35.947	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.917	-0.924	30.520	-0.115	-0.115	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.058	-0.031	32.669	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.007	0.006	35.340	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.026	-0.021	35.726	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.004	-0.003	40.228	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.030	-0.053	40.763	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.799	0.890	42.867	0.063	0.063	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.011	-0.020	42.752	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.036	0.014	44.405	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.824	-0.874	43.373	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.010	0.006	46.059	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.033	0.007	47.333	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.874	-0.962	45.422	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.064	-0.034	48.685	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.047	-0.007	50.118	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.006	-0.035	51.585	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.773	-0.896	50.509	-0.052	-0.052	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.013	-0.016	52.313	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.778	-0.846	53.866	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.012	-0.006	46.330	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.047	-0.029	49.657	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.917	-0.943	51.489	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.015	-0.001	48.437	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.016	-0.002	46.373	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.795	-0.847	49.335	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.034	-0.029	52.300	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.026	-0.013	46.182	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.016	-0.018	47.485	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.032	-0.011	49.374	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.750	-0.826	49.816	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.027	-0.009	49.205	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.079	-0.054	47.578	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.078	-0.028	44.429	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.663	-0.793	41.766	-0.083	-0.083	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.014	-0.003	40.110	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.014	-0.010	40.984	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.033	-0.008	35.919	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.030	0.016	39.400	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.051	-0.031	34.289	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.010	0.033	36.641	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.068	-0.052	36.496	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.050	0.031	39.220	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.036	0.006	42.838	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.002	0.000	45.174	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.002	-0.005	46.558	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.033	-0.001	47.200	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.855	-0.933	46.873	-0.063	-0.063	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.033	-0.047	41.947	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.008	0.009	42.157	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.852	0.928	44.373	0.049	0.049	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.001	-0.005	45.133	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.015	-0.012	39.586	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.937	-0.979	43.200	-0.082	-0.082	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.770	0.860	44.845	0.056	0.056	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.031	-0.008	42.263	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	HIS	0	0.037	0.025	45.018	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.040	0.002	42.078	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.789	-0.883	41.154	-0.098	-0.098	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.820	0.916	42.135	0.071	0.071	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.823	-0.898	38.555	-0.112	-0.112	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.012	0.003	36.142	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.893	-0.972	33.119	-0.141	-0.141	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.023	0.019	33.367	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.084	-0.056	33.013	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	HIS	0	0.049	0.032	36.779	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.031	-0.001	38.778	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	126	TYR	0	0.005	0.013	39.972	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.007	-0.033	36.867	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.009	0.011	34.600	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.027	0.016	35.837	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.881	0.930	37.756	0.106	0.106	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.038	-0.006	30.305	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	CYS	0	-0.074	-0.046	33.536	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.085	-0.043	34.851	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.907	0.961	29.722	0.189	0.189	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.011	0.027	35.194	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	PRO	0	-0.005	-0.011	32.779	0.007	0.007	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.885	0.947	35.588	0.106	0.106	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.033	0.046	35.575	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.829	0.878	28.837	0.203	0.203	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.001	-0.005	29.852	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	CYS	0	0.013	0.031	29.089	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.003	-0.001	24.060	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.012	-0.006	24.280	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.888	0.926	24.171	0.228	0.228	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.044	0.026	24.223	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.047	-0.044	18.871	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.009	-0.001	19.969	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.038	0.022	21.642	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.070	-0.027	17.203	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.001	-0.006	15.832	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.756	-0.852	18.139	-0.317	-0.317	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.780	0.850	19.137	0.263	0.263	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.050	-0.021	12.991	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.092	-0.041	15.353	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.026	-0.007	13.273	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.879	-0.942	16.822	-0.321	-0.321	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.011	-0.018	18.387	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.023	-0.003	20.283	0.025	0.025	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.021	-0.007	21.616	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.030	0.008	16.362	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.034	-0.017	18.605	0.065	0.065	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.018	0.012	18.009	-0.051	-0.051	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.015	-0.016	18.593	0.051	0.051	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.015	-0.005	19.242	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.015	-0.009	18.151	0.035	0.035	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.035	0.002	22.097	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.031	-0.014	25.208	0.017	0.017	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.022	0.017	27.697	0.010	0.010	0.000	0.000	0.000	0.000
168	A	169	ASN	0	0.042	-0.006	29.930	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.056	0.034	29.077	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.025	0.018	23.793	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.010	0.002	25.359	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.924	0.956	26.416	0.116	0.116	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.077	0.051	28.776	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.007	0.020	22.247	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.040	-0.041	25.205	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	177	MET	0	-0.003	-0.007	26.523	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.788	-0.877	25.999	-0.216	-0.216	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.008	0.005	20.700	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.019	0.000	24.595	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.059	-0.026	27.387	0.005	0.005	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.002	-0.006	23.753	0.006	0.006	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.014	0.015	24.358	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	184	CYS	0	-0.040	-0.005	21.426	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.003	-0.004	22.850	0.038	0.038	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.030	-0.012	22.918	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.004	0.016	22.872	0.030	0.030	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.006	-0.005	23.587	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.006	0.001	22.737	0.017	0.017	0.000	0.000	0.000	0.000
189	A	190	HIS	0	0.051	-0.004	25.726	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.972	0.983	27.271	0.080	0.080	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.035	-0.014	29.605	0.007	0.007	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.013	0.007	25.216	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.999	1.002	28.187	0.074	0.074	0.000	0.000	0.000	0.000
194	A	195	ASN	0	0.013	-0.008	23.827	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.047	0.015	20.919	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.863	0.910	15.924	0.036	0.036	0.000	0.000	0.000	0.000
197	A	198	HIS	0	0.019	0.020	18.995	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	199	HIS	0	-0.010	-0.015	20.156	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.015	-0.013	15.204	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.948	-0.962	15.621	-0.196	-0.196	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.021	-0.018	15.526	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.039	-0.004	15.698	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.780	-0.874	13.707	-0.577	-0.577	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.025	-0.005	13.242	-0.134	-0.134	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.006	-0.016	13.752	0.100	0.100	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.033	0.001	15.536	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.036	-0.013	16.192	0.051	0.051	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.005	-0.008	18.918	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.081	-0.042	21.496	0.021	0.021	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.034	-0.010	23.005	0.018	0.018	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.911	0.952	22.769	0.109	0.109	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.020	0.012	20.503	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.016	-0.007	17.311	0.018	0.018	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.038	-0.011	18.377	0.018	0.018	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.013	0.000	14.833	0.010	0.010	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.059	0.017	15.180	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.020	-0.003	10.709	-0.050	-0.050	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.794	-0.877	10.307	-0.056	-0.056	0.000	0.000	0.000	0.000
219	A	220	TRP	0	-0.042	-0.038	12.629	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.030	0.003	8.671	0.004	0.004	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.865	0.949	10.584	0.574	0.574	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.843	-0.928	6.259	-0.315	-0.315	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.029	0.016	6.901	0.153	0.153	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.041	0.008	8.069	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.020	0.011	8.723	-0.361	-0.361	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.012	-0.002	9.882	0.229	0.229	0.000	0.000	0.000	0.000
227	A	228	ILE	0	0.007	0.002	11.888	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.807	-0.923	14.633	-0.254	-0.254	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.009	-0.016	16.398	0.012	0.012	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.008	0.021	19.518	0.032	0.032	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.041	-0.038	19.898	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.053	-0.030	20.976	0.024	0.024	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.941	0.960	22.655	0.096	0.096	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.019	0.012	21.279	0.005	0.005	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.857	-0.941	25.433	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.054	-0.015	22.989	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.016	0.009	26.195	0.008	0.008	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.898	0.954	19.729	-0.062	-0.062	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.002	-0.006	20.641	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.001	0.007	17.605	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.069	0.038	16.861	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.774	-0.893	17.988	-0.150	-0.150	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.048	-0.019	12.238	0.013	0.013	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.010	-0.001	12.673	0.016	0.016	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.010	-0.014	8.206	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.836	-0.903	8.716	0.501	0.501	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.822	-0.912	7.676	0.517	0.517	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.019	-0.005	7.026	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.054	-0.014	5.005	-0.516	-0.516	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.751	0.851	2.865	-4.467	-3.207	0.135	-0.755	-0.639	-0.004
251	A	252	ARG	1	0.866	0.930	2.469	-3.417	-1.880	1.064	-1.292	-1.309	-0.018
252	A	253	ALA	0	-0.025	-0.002	4.813	-0.444	-0.384	-0.001	-0.011	-0.049	0.000
253	A	254	SER	0	0.010	-0.007	3.769	-2.011	-1.918	0.001	-0.084	-0.010	0.000
254	A	255	TYR	0	-0.008	-0.004	6.101	-0.114	-0.114	0.000	0.000	0.000	0.000
255	A	256	ILE	0	0.008	0.011	7.245	0.177	0.177	0.000	0.000	0.000	0.000
256	A	257	THR	0	0.013	0.023	9.781	0.076	0.076	0.000	0.000	0.000	0.000
257	A	258	PRO	0	-0.032	0.001	11.950	0.032	0.032	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.026	0.017	13.149	0.028	0.028	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.002	-0.027	16.382	0.034	0.034	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.006	-0.022	16.726	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.057	0.036	16.402	-0.036	-0.036	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.083	0.026	17.015	0.012	0.012	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.010	0.012	19.815	0.022	0.022	0.000	0.000	0.000	0.000
264	A	265	PRO	0	-0.053	-0.033	20.489	0.019	0.019	0.000	0.000	0.000	0.000
265	A	266	MET	0	0.033	0.024	20.718	0.011	0.011	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.021	0.006	23.513	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	VAL	0	-0.006	-0.013	26.334	0.012	0.012	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.007	0.002	25.749	0.010	0.010	0.000	0.000	0.000	0.000
269	A	270	THR	0	0.035	-0.004	26.285	0.003	0.003	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.017	0.017	28.788	0.008	0.008	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.051	-0.007	31.141	0.009	0.009	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.912	-0.968	28.437	-0.200	-0.200	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.016	-0.032	32.187	0.001	0.001	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.036	-0.025	34.415	0.009	0.009	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.023	-0.008	34.736	0.006	0.006	0.000	0.000	0.000	0.000
276	A	277	GLN	0	-0.016	-0.012	33.379	0.008	0.008	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.048	0.032	37.231	0.004	0.004	0.000	0.000	0.000	0.000
278	A	279	CYS	0	-0.087	-0.025	40.167	0.006	0.006	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.028	-0.041	39.035	0.004	0.004	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.882	-0.926	37.529	-0.124	-0.124	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.120	-0.081	38.881	0.003	0.003	0.000	0.000	0.000	0.000
282	A	283	HIS	0	-0.047	-0.018	43.222	0.007	0.007	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.883	-0.916	45.429	-0.069	-0.069	0.000	0.000	0.000	0.000
284	A	285	PRO	0	0.030	0.033	44.808	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	286	GLN	0	-0.057	-0.042	45.146	0.005	0.005	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.921	-0.957	46.175	-0.082	-0.082	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-1.036	-1.014	45.879	-0.082	-0.082	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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